Datasets:

kjappelbaum

/

chemnlp-text-mofdscribe

like 0

DUMXEQ01_clean

DyC12H8(NO3)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two DyC12H8(NO3)3 clusters. Dy(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Dy(1)-O(1) bond length is 2.36 Å. The Dy(1)-O(2) bond length is 2.49 Å. The Dy(1)-O(3) bond length is 2.34 Å. The Dy(1)-O(4) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.35 Å. The Dy(1)-O(6) bond length is 2.39 Å. The Dy(1)-O(8) bond length is 2.44 Å. There is one shorter (2.31 Å) and one longer (2.76 Å) Dy(1)-O(7) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(1) atom. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(10), one O(6), and one O(7) atom. The C(2)-C(10) bond length is 1.51 Å. The C(2)-O(6) bond length is 1.24 Å. The C(2)-O(7) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(10) and one H(2) atom. The C(3)-C(10) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(8) and one H(3,5) atom. The C(4)-C(8) bond length is 1.39 Å. The C(4)-H(3,5) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(3,5) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-H(3,5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(3) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(3) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(9)-N(2) bond length is 1.36 Å. The C(9)-H(6) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one O(2), one O(8), and one O(9) atom. The N(1)-O(2) bond length is 1.25 Å. The N(1)-O(8) bond length is 1.28 Å. The N(1)-O(9) bond length is 1.23 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(12), one C(9), and one O(5) atom. The N(2)-O(5) bond length is 1.33 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(1), one C(11), and one O(4) atom. The N(3)-O(4) bond length is 1.33 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3,5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Dy(1) and one N(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Dy(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(2) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Dy(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to two equivalent Dy(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(1) and one N(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(1) atom. Linkers: 8 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 2 [O][Dy]123([O])O[C]O[Dy]([O])([O])(O[C]O1)(O[C]O2)O[C]O3.[O][N+](=O)[O-].[O][N+](=O)[O-]. RCSR code: pcu. The MOF has largest included sphere 4.78 A, density 1.77 g/cm3, surface area 2930.36 m2/g, accessible volume 0.20 cm3/g

HABCOF_clean

NaDyZnC26H10(NO4)2 crystallizes in the orthorhombic Imma space group. Na(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Na(1)-O(1) bond lengths are 2.31 Å. Both Na(1)-O(4) bond lengths are 2.25 Å. Dy(1) is bonded in a distorted L-shaped geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Dy(1)-O(1) bond lengths are 2.46 Å. Both Dy(1)-O(2) bond lengths are 2.25 Å. Both Dy(1)-O(3) bond lengths are 2.45 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(2), two equivalent N(1), and two equivalent N(2) atoms. The Zn(1)-Zn(2) bond length is 0.70 Å. Both Zn(1)-N(1) bond lengths are 2.08 Å. Both Zn(1)-N(2) bond lengths are 2.12 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(1), two equivalent N(1), and two equivalent N(2) atoms. Both Zn(2)-N(1) bond lengths are 2.06 Å. Both Zn(2)-N(2) bond lengths are 2.09 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(9) atom. The C(1)-C(5) bond length is 1.53 Å. The C(1)-C(6) bond length is 1.37 Å. The C(1)-C(9) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(10), one C(5), and one H(1) atom. The C(2)-C(10) bond length is 1.45 Å. The C(2)-C(5) bond length is 1.36 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(2) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-C(5) bond length is 1.36 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(7) atom. The C(4)-C(12) bond length is 1.50 Å. The C(4)-C(7) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(8), and one N(2) atom. The C(6)-C(8) bond length is 1.48 Å. The C(6)-N(2) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(3) atom. The C(7)-C(10) bond length is 1.35 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(1), one C(11), and one N(1) atom. The C(9)-C(11) bond length is 1.40 Å. The C(9)-N(1) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(7) atom. The C(10)-C(13) bond length is 1.43 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(11)-H(5) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(3) atom. The C(12)-O(1) bond length is 1.24 Å. The C(12)-O(3) bond length is 1.30 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(4) atom. The C(13)-O(2) bond length is 1.23 Å. The C(13)-O(4) bond length is 1.26 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(2), and two equivalent C(9) atoms. In the second N site, N(2) is bonded in a 4-coordinate geometry to one Zn(1), one Zn(2), and two equivalent C(6) atoms. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Dy(1), and one C(12) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Dy(1) and one C(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Dy(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Na(1) and one C(13) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4cc(C([O])=O)cc(C([O])=O)c4)C4=N/C(=C(/c5cc(C([O])=O)cc(C([O])=O)c5)C5=CC=C([N]5)/C(c5cc(C([O])=O)cc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1. Metal clusters: 8 [Na] ,8 [Dy] ,4 [N][Zn]([N])([N])([N])[Zn]. The MOF has largest included sphere 9.99 A, density 0.93 g/cm3, surface area 3046.34 m2/g, accessible volume 0.70 cm3/g

HIWLOO_clean_h

In2C15P3H12(NO4)3 crystallizes in the triclinic P-1 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one O(1), one O(2), one O(5), and one O(9) atom to form InNO4 square pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The In(1)-N(1) bond length is 2.28 Å. The In(1)-O(1) bond length is 2.11 Å. The In(1)-O(2) bond length is 2.11 Å. The In(1)-O(5) bond length is 2.18 Å. The In(1)-O(9) bond length is 2.10 Å. In the second In site, In(2) is bonded to two equivalent N(2), two equivalent O(3), and two equivalent O(6) atoms to form InN2O4 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both In(2)-N(2) bond lengths are 2.28 Å. Both In(2)-O(3) bond lengths are 2.11 Å. Both In(2)-O(6) bond lengths are 2.11 Å. In the third In site, In(3) is bonded to two equivalent N(3), two equivalent O(10), and two equivalent O(7) atoms to form InN2O4 octahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. Both In(3)-N(3) bond lengths are 2.26 Å. Both In(3)-O(10) bond lengths are 2.13 Å. Both In(3)-O(7) bond lengths are 2.12 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 1.14 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(2) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(2) bond length is 1.14 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(3) atom. The C(3)-C(5) bond length is 1.37 Å. The C(3)-H(3) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(4) atom. The C(4)-C(5) bond length is 1.43 Å. The C(4)-H(4) bond length is 1.14 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.47 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 1.14 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(6) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-H(6) bond length is 1.14 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(9)-N(2) bond length is 1.35 Å. The C(9)-H(7) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.36 Å. The C(10)-H(8) bond length is 1.14 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(13), one N(3), and one H(9) atom. The C(11)-C(13) bond length is 1.38 Å. The C(11)-N(3) bond length is 1.37 Å. The C(11)-H(9) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(10) atom. The C(12)-C(14) bond length is 1.38 Å. The C(12)-N(3) bond length is 1.36 Å. The C(12)-H(10) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(11) atom. The C(13)-C(15) bond length is 1.40 Å. The C(13)-H(11) bond length is 1.14 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(12) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(12) bond length is 1.14 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(15) atom. The C(15)-C(15) bond length is 1.50 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one In(2)N2O4 octahedra and corners with two equivalent In(1)NO4 square pyramids. The corner-sharing octahedral tilt angles are 44°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one In(2)N2O4 octahedra, a cornercorner with one In(3)N2O4 octahedra, and a cornercorner with one In(1)NO4 square pyramid. The corner-sharing octahedral tilt angles range from 21-25°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.59 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one In(3)N2O4 octahedra and a cornercorner with one In(1)NO4 square pyramid. The corner-sharing octahedral tilt angles are 39°. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(11) bond length is 1.58 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.51 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one In(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one In(2), one C(10), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one In(3), one C(11), and one C(12) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one In(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one In(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(3) atom. Linkers: 3 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [In]. The MOF has largest included sphere 4.61 A, density 1.99 g/cm3, surface area 3097.43 m2/g, accessible volume 0.13 cm3/g

BUSRUE_clean

CdC12H8(NO2)2(C3H2)2(CH)2(C9NH3O2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; four 6-methyl-13-prop-1-en-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone molecules; and two CdC12H8(NO2)2 clusters. In each CdC12H8(NO2)2 cluster, Cd(1) is bonded to one N(1), one N(4), one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form edge-sharing CdN2O5 pentagonal bipyramids. The Cd(1)-N(1) bond length is 2.34 Å. The Cd(1)-N(4) bond length is 2.34 Å. The Cd(1)-O(1) bond length is 2.47 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(4) bond length is 2.34 Å. There is one shorter (2.38 Å) and one longer (2.55 Å) Cd(1)-O(3) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(11)-C(13) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(8) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(8) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(14) atom. The C(13)-C(14) bond length is 1.48 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.27 Å. The C(14)-O(4) bond length is 1.24 Å. In the ninth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9,10) atom. The C(15)-N(1) bond length is 1.33 Å. The C(15)-H(9,10) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9,10) atom. The C(16)-N(1) bond length is 1.32 Å. The C(16)-H(9,10) bond length is 0.93 Å. In the eleventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(37)-N(4) bond length is 1.31 Å. The C(37)-H(19) bond length is 0.93 Å. In the twelfth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(20) atom. The C(38)-N(4) bond length is 1.33 Å. The C(38)-H(20) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(15), and one C(16) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(37), and one C(38) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9,10) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(37) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(38) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(14) atom. Linkers: 4 O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccncc1)C(=O)N(c1ccncc1)C3=O ,4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. The MOF has largest included sphere 6.94 A, density 1.07 g/cm3, surface area 4294.93 m2/g, accessible volume 0.48 cm3/g

AHOKIR_clean

CuC2PO3 crystallizes in the monoclinic C2/m space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one P(1) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-P(1) bond length is 1.80 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. The C(2)-C(2) bond length is 1.59 Å. P(1) is bonded in a tetrahedral geometry to one C(1), one O(2), and two equivalent O(1) atoms. The P(1)-O(2) bond length is 1.56 Å. Both P(1)-O(1) bond lengths are 1.53 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Cu(1) and one P(1) atom. Linkers: 2 [O]P([O])(=O)[C]/[C]=[C]/[C]P([O])([O])=O. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.48 A, density 1.88 g/cm3, surface area 2933.10 m2/g, accessible volume 0.23 cm3/g

HUHJOL_clean

Na7Mn12H71(C26O25)2(CH3)18 crystallizes in the triclinic P-1 space group. The structure consists of thirty-six 02329_fluka molecules inside a Na7Mn12H71(C26O25)2 framework. In the Na7Mn12H71(C26O25)2 framework, there are seven inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(14), one O(16), one O(4), one O(43), one O(6), and one O(8) atom. The Na(1)-O(14) bond length is 2.48 Å. The Na(1)-O(16) bond length is 2.59 Å. The Na(1)-O(4) bond length is 2.50 Å. The Na(1)-O(43) bond length is 2.27 Å. The Na(1)-O(6) bond length is 2.43 Å. The Na(1)-O(8) bond length is 2.41 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(9), and two equivalent O(24) atoms. The Na(2)-O(12) bond length is 2.38 Å. The Na(2)-O(18) bond length is 2.32 Å. The Na(2)-O(2) bond length is 2.65 Å. The Na(2)-O(9) bond length is 2.45 Å. There is one shorter (2.34 Å) and one longer (2.39 Å) Na(2)-O(24) bond length. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(11), one O(20), one O(22), one O(3), one O(46), and one O(7) atom. The Na(3)-O(11) bond length is 2.54 Å. The Na(3)-O(20) bond length is 2.68 Å. The Na(3)-O(22) bond length is 2.40 Å. The Na(3)-O(3) bond length is 2.53 Å. The Na(3)-O(46) bond length is 2.36 Å. The Na(3)-O(7) bond length is 2.55 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(16), one O(27), one O(30), one O(34), one O(38), and one O(43) atom. The Na(4)-O(16) bond length is 2.27 Å. The Na(4)-O(27) bond length is 2.70 Å. The Na(4)-O(30) bond length is 2.40 Å. The Na(4)-O(34) bond length is 2.46 Å. The Na(4)-O(38) bond length is 2.34 Å. The Na(4)-O(43) bond length is 2.44 Å. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(26), one O(32), one O(37), one O(40), and two equivalent O(50) atoms. The Na(5)-O(26) bond length is 2.40 Å. The Na(5)-O(32) bond length is 2.41 Å. The Na(5)-O(37) bond length is 2.65 Å. The Na(5)-O(40) bond length is 2.31 Å. Both Na(5)-O(50) bond lengths are 2.37 Å. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(20), one O(28), one O(31), one O(36), and one O(46) atom. The Na(6)-O(20) bond length is 2.26 Å. The Na(6)-O(28) bond length is 2.62 Å. The Na(6)-O(31) bond length is 2.94 Å. The Na(6)-O(36) bond length is 2.35 Å. The Na(6)-O(46) bond length is 2.39 Å. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one H(49), one O(17), one O(29), one O(33), one O(35), one O(45), and one O(49) atom. The Na(7)-H(49) bond length is 2.69 Å. The Na(7)-O(17) bond length is 2.55 Å. The Na(7)-O(29) bond length is 2.66 Å. The Na(7)-O(33) bond length is 2.82 Å. The Na(7)-O(35) bond length is 2.51 Å. The Na(7)-O(45) bond length is 2.46 Å. The Na(7)-O(49) bond length is 2.52 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing MnO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. The Mn(1)-O(1) bond length is 2.44 Å. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(4) bond length is 2.05 Å. The Mn(1)-O(8) bond length is 2.06 Å. The Mn(1)-O(9) bond length is 2.06 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(15), one O(3), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Mn(6)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 7°. The Mn(2)-O(1) bond length is 2.22 Å. The Mn(2)-O(15) bond length is 2.03 Å. The Mn(2)-O(3) bond length is 2.02 Å. The Mn(2)-O(4) bond length is 1.94 Å. The Mn(2)-O(6) bond length is 2.02 Å. The Mn(2)-O(7) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(17), one O(5), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share a cornercorner with one Mn(5)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. The Mn(3)-O(1) bond length is 2.33 Å. The Mn(3)-O(10) bond length is 1.97 Å. The Mn(3)-O(17) bond length is 2.10 Å. The Mn(3)-O(5) bond length is 1.97 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-O(8) bond length is 1.96 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(11), one O(13), one O(23), one O(5), and one O(7) atom to form MnO6 octahedra that share a cornercorner with one Mn(1)O5 square pyramid, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(6)O6 octahedra. The Mn(4)-O(1) bond length is 2.01 Å. The Mn(4)-O(11) bond length is 1.99 Å. The Mn(4)-O(13) bond length is 2.08 Å. The Mn(4)-O(23) bond length is 1.92 Å. The Mn(4)-O(5) bond length is 1.96 Å. The Mn(4)-O(7) bond length is 2.09 Å. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(11), one O(12), one O(2), one O(21), and one O(3) atom to form MnO6 octahedra that share a cornercorner with one Mn(3)O6 octahedra, an edgeedge with one Mn(2)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(6)O6 octahedra, and an edgeedge with one Mn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 5°. The Mn(5)-O(1) bond length is 2.18 Å. The Mn(5)-O(11) bond length is 1.95 Å. The Mn(5)-O(12) bond length is 1.98 Å. The Mn(5)-O(2) bond length is 1.93 Å. The Mn(5)-O(21) bond length is 2.08 Å. The Mn(5)-O(3) bond length is 1.97 Å. In the sixth Mn site, Mn(6) is bonded to one O(1), one O(10), one O(12), one O(13), one O(19), and one O(9) atom to form distorted MnO6 octahedra that share a cornercorner with one Mn(2)O6 octahedra, an edgeedge with one Mn(3)O6 octahedra, an edgeedge with one Mn(4)O6 octahedra, an edgeedge with one Mn(5)O6 octahedra, and an edgeedge with one Mn(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 7°. The Mn(6)-O(1) bond length is 2.29 Å. The Mn(6)-O(10) bond length is 2.02 Å. The Mn(6)-O(12) bond length is 2.05 Å. The Mn(6)-O(13) bond length is 1.92 Å. The Mn(6)-O(19) bond length is 2.02 Å. The Mn(6)-O(9) bond length is 1.97 Å. In the seventh Mn site, Mn(7) is bonded to one O(25), one O(26), one O(27), one O(32), one O(34), and one O(41) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Mn(7)-O(25) bond length is 2.28 Å. The Mn(7)-O(26) bond length is 2.02 Å. The Mn(7)-O(27) bond length is 1.91 Å. The Mn(7)-O(32) bond length is 1.92 Å. The Mn(7)-O(34) bond length is 2.00 Å. The Mn(7)-O(41) bond length is 2.02 Å. In the eighth Mn site, Mn(8) is bonded to one O(25), one O(27), one O(28), one O(30), one O(31), and one O(39) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Mn(8)-O(25) bond length is 1.95 Å. The Mn(8)-O(27) bond length is 2.11 Å. The Mn(8)-O(28) bond length is 2.00 Å. The Mn(8)-O(30) bond length is 1.99 Å. The Mn(8)-O(31) bond length is 2.10 Å. The Mn(8)-O(39) bond length is 1.91 Å. In the ninth Mn site, Mn(9) is bonded to one O(25), one O(29), one O(30), one O(33), one O(34), and one O(42) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Mn(9)-O(25) bond length is 2.17 Å. The Mn(9)-O(29) bond length is 2.01 Å. The Mn(9)-O(30) bond length is 1.94 Å. The Mn(9)-O(33) bond length is 1.88 Å. The Mn(9)-O(34) bond length is 2.03 Å. The Mn(9)-O(42) bond length is 2.03 Å. In the tenth Mn site, Mn(10) is bonded to one O(25), one O(29), one O(31), one O(35), one O(36), and one O(48) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Mn(10)-O(25) bond length is 2.28 Å. The Mn(10)-O(29) bond length is 1.99 Å. The Mn(10)-O(31) bond length is 1.92 Å. The Mn(10)-O(35) bond length is 1.91 Å. The Mn(10)-O(36) bond length is 2.02 Å. The Mn(10)-O(48) bond length is 2.02 Å. In the eleventh Mn site, Mn(11) is bonded to one O(25), one O(26), one O(28), one O(36), one O(37), and one O(47) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Mn(11)-O(25) bond length is 2.29 Å. The Mn(11)-O(26) bond length is 1.98 Å. The Mn(11)-O(28) bond length is 1.98 Å. The Mn(11)-O(36) bond length is 1.97 Å. The Mn(11)-O(37) bond length is 1.97 Å. The Mn(11)-O(47) bond length is 2.09 Å. In the twelfth Mn site, Mn(12) is bonded to one O(25), one O(32), one O(33), one O(35), one O(37), and one O(44) atom to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. The Mn(12)-O(25) bond length is 2.49 Å. The Mn(12)-O(32) bond length is 2.12 Å. The Mn(12)-O(33) bond length is 2.08 Å. The Mn(12)-O(35) bond length is 2.09 Å. The Mn(12)-O(37) bond length is 2.10 Å. The Mn(12)-O(44) bond length is 2.07 Å. There are fifty-two inequivalent C sites. In the first C site, C(1) is bonded to one C(2), one C(3), one C(4), and one C(5) atom to form CC4 tetrahedra that share a cornercorner with one O(3)NaMn2C tetrahedra. The C(1)-C(2) bond length is 1.54 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(4) bond length is 1.54 Å. The C(1)-C(5) bond length is 1.56 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one O(2) atom. The C(2)-H(1) bond length is 0.99 Å. The C(2)-H(2) bond length is 0.99 Å. The C(2)-O(2) bond length is 1.44 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(3), one H(4), and one O(3) atom. The C(3)-H(3) bond length is 0.99 Å. The C(3)-H(4) bond length is 0.99 Å. The C(3)-O(3) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(5), one H(6), and one O(4) atom. The C(4)-H(5) bond length is 0.99 Å. The C(4)-H(6) bond length is 0.99 Å. The C(4)-O(4) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one C(1) and two equivalent H(7,8) atoms. Both C(5)-H(7,8) bond lengths are 0.99 Å. In the sixth C site, C(7) is bonded to one C(10), one C(11), one C(8), and one C(9) atom to form CC4 tetrahedra that share a cornercorner with one O(6)NaMn2C tetrahedra. The C(7)-C(10) bond length is 1.54 Å. The C(7)-C(11) bond length is 1.56 Å. The C(7)-C(8) bond length is 1.53 Å. The C(7)-C(9) bond length is 1.53 Å. In the seventh C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(7), one H(12), one H(13), and one O(5) atom. The C(8)-H(12) bond length is 0.99 Å. The C(8)-H(13) bond length is 0.99 Å. The C(8)-O(5) bond length is 1.45 Å. In the eighth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(7), one H(14), one H(15), and one O(6) atom. The C(9)-H(14) bond length is 0.99 Å. The C(9)-H(15) bond length is 0.99 Å. The C(9)-O(6) bond length is 1.44 Å. In the ninth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one C(7); two equivalent H(16,17); and one O(7) atom. Both C(10)-H(16,17) bond lengths are 0.99 Å. The C(10)-O(7) bond length is 1.42 Å. In the tenth C site, C(11) is bonded in a water-like geometry to one C(7) and two equivalent H(18,19) atoms. Both C(11)-H(18,19) bond lengths are 0.99 Å. In the eleventh C site, C(13) is bonded to one C(14), one C(15), one C(16), and one C(17) atom to form CC4 tetrahedra that share a cornercorner with one O(8)NaMn2C tetrahedra and a cornercorner with one O(9)NaMn2C tetrahedra. The C(13)-C(14) bond length is 1.52 Å. The C(13)-C(15) bond length is 1.55 Å. The C(13)-C(16) bond length is 1.50 Å. The C(13)-C(17) bond length is 1.56 Å. In the twelfth C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one C(13); two equivalent H(23,24); and one O(8) atom. Both C(14)-H(23,24) bond lengths are 0.99 Å. The C(14)-O(8) bond length is 1.43 Å. In the thirteenth C site, C(15) is bonded in a distorted trigonal non-coplanar geometry to one C(13); two equivalent H(25,26); and one O(9) atom. Both C(15)-H(25,26) bond lengths are 0.99 Å. The C(15)-O(9) bond length is 1.43 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal non-coplanar geometry to one C(13), one H(27), one H(28), and one O(10) atom. The C(16)-H(27) bond length is 0.99 Å. The C(16)-H(28) bond length is 0.99 Å. The C(16)-O(10) bond length is 1.43 Å. In the fifteenth C site, C(17) is bonded in a water-like geometry to one C(13) and two equivalent H(29,30) atoms. Both C(17)-H(29,30) bond lengths are 0.99 Å. In the sixteenth C site, C(19) is bonded to one C(20), one C(21), one C(22), and one C(23) atom to form CC4 tetrahedra that share a cornercorner with one O(12)NaMn2C tetrahedra. The C(19)-C(20) bond length is 1.54 Å. The C(19)-C(21) bond length is 1.48 Å. The C(19)-C(22) bond length is 1.54 Å. The C(19)-C(23) bond length is 1.56 Å. In the seventeenth C site, C(20) is bonded in a distorted trigonal non-coplanar geometry to one C(19); two equivalent H(34,35); and one O(11) atom. Both C(20)-H(34,35) bond lengths are 0.99 Å. The C(20)-O(11) bond length is 1.45 Å. In the eighteenth C site, C(21) is bonded in a distorted trigonal non-coplanar geometry to one C(19), one H(36), one H(37), and one O(12) atom. The C(21)-H(36) bond length is 0.99 Å. The C(21)-H(37) bond length is 0.99 Å. The C(21)-O(12) bond length is 1.43 Å. In the nineteenth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one C(19); two equivalent H(38,39); and one O(13) atom. Both C(22)-H(38,39) bond lengths are 0.99 Å. The C(22)-O(13) bond length is 1.41 Å. In the twentieth C site, C(23) is bonded in a water-like geometry to one C(19) and two equivalent H(40,41) atoms. Both C(23)-H(40,41) bond lengths are 0.99 Å. In the twenty-first C site, C(25) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(15) atom. The C(25)-O(14) bond length is 1.21 Å. The C(25)-O(15) bond length is 1.30 Å. In the twenty-second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(17) atom. The C(27)-O(16) bond length is 1.26 Å. The C(27)-O(17) bond length is 1.28 Å. In the twenty-third C site, C(28) is bonded in a trigonal non-coplanar geometry to one H(48), one H(49), and one H(50) atom. The C(28)-H(48) bond length is 0.98 Å. The C(28)-H(49) bond length is 0.98 Å. The C(28)-H(50) bond length is 0.98 Å. In the twenty-fourth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one O(18) and one O(19) atom. The C(29)-O(18) bond length is 1.22 Å. The C(29)-O(19) bond length is 1.29 Å. In the twenty-fifth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one O(20) and one O(21) atom. The C(31)-O(20) bond length is 1.23 Å. The C(31)-O(21) bond length is 1.28 Å. In the twenty-sixth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one O(22) and one O(23) atom. The C(33)-O(22) bond length is 1.25 Å. The C(33)-O(23) bond length is 1.29 Å. In the twenty-seventh C site, C(35) is bonded to one C(36), one C(37), one C(38), and one C(39) atom to form CC4 tetrahedra that share a cornercorner with one O(26)NaMn2C tetrahedra. The C(35)-C(36) bond length is 1.51 Å. The C(35)-C(37) bond length is 1.54 Å. The C(35)-C(38) bond length is 1.52 Å. The C(35)-C(39) bond length is 1.56 Å. In the twenty-eighth C site, C(36) is bonded in a distorted trigonal non-coplanar geometry to one C(35); two equivalent H(62,63); and one O(26) atom. Both C(36)-H(62,63) bond lengths are 0.99 Å. The C(36)-O(26) bond length is 1.45 Å. In the twenty-ninth C site, C(37) is bonded in a distorted trigonal non-coplanar geometry to one C(35); two equivalent H(64,65,66); and one O(27) atom. Both C(37)-H(64,65,66) bond lengths are 0.99 Å. The C(37)-O(27) bond length is 1.44 Å. In the thirtieth C site, C(38) is bonded in a distorted trigonal non-coplanar geometry to one C(35); one H(64,65,66); one H(67); and one O(28) atom. The C(38)-H(64,65,66) bond length is 0.99 Å. The C(38)-H(67) bond length is 0.99 Å. The C(38)-O(28) bond length is 1.44 Å. In the thirty-first C site, C(39) is bonded in a water-like geometry to one C(35), one H(68), and one H(69) atom. The C(39)-H(68) bond length is 0.99 Å. The C(39)-H(69) bond length is 0.99 Å. In the thirty-second C site, C(41) is bonded to one C(42), one C(43), one C(44), and one C(45) atom to form CC4 tetrahedra that share a cornercorner with one O(30)NaMn2C tetrahedra. The C(41)-C(42) bond length is 1.54 Å. The C(41)-C(43) bond length is 1.51 Å. The C(41)-C(44) bond length is 1.52 Å. The C(41)-C(45) bond length is 1.54 Å. In the thirty-third C site, C(42) is bonded in a distorted trigonal non-coplanar geometry to one C(41); two equivalent H(73,74); and one O(29) atom. Both C(42)-H(73,74) bond lengths are 0.99 Å. The C(42)-O(29) bond length is 1.42 Å. In the thirty-fourth C site, C(43) is bonded in a distorted trigonal non-coplanar geometry to one C(41), one H(75), one H(76), and one O(30) atom. The C(43)-H(75) bond length is 0.99 Å. The C(43)-H(76) bond length is 0.99 Å. The C(43)-O(30) bond length is 1.44 Å. In the thirty-fifth C site, C(44) is bonded in a distorted trigonal non-coplanar geometry to one C(41); two equivalent H(77,78); and one O(31) atom. Both C(44)-H(77,78) bond lengths are 0.99 Å. The C(44)-O(31) bond length is 1.44 Å. In the thirty-sixth C site, C(45) is bonded in a water-like geometry to one C(41) and two equivalent H(79,80) atoms. Both C(45)-H(79,80) bond lengths are 0.99 Å. In the thirty-seventh C site, C(47) is bonded to one C(48), one C(49), one C(50), and one C(51) atom to form CC4 tetrahedra that share a cornercorner with one O(32)NaMn2C tetrahedra and a cornercorner with one O(34)NaMn2C tetrahedra. The C(47)-C(48) bond length is 1.52 Å. The C(47)-C(49) bond length is 1.51 Å. The C(47)-C(50) bond length is 1.52 Å. The C(47)-C(51) bond length is 1.55 Å. In the thirty-eighth C site, C(48) is bonded in a distorted trigonal non-coplanar geometry to one C(47); two equivalent H(84,85); and one O(32) atom. Both C(48)-H(84,85) bond lengths are 0.99 Å. The C(48)-O(32) bond length is 1.43 Å. In the thirty-ninth C site, C(49) is bonded in a distorted trigonal non-coplanar geometry to one C(47), one H(86), one H(87), and one O(33) atom. The C(49)-H(86) bond length is 0.99 Å. The C(49)-H(87) bond length is 0.99 Å. The C(49)-O(33) bond length is 1.44 Å. In the fortieth C site, C(50) is bonded in a distorted trigonal non-coplanar geometry to one C(47), one H(88), one H(89), and one O(34) atom. The C(50)-H(88) bond length is 0.99 Å. The C(50)-H(89) bond length is 0.99 Å. The C(50)-O(34) bond length is 1.43 Å. In the forty-first C site, C(51) is bonded in a water-like geometry to one C(47) and two equivalent H(90,91) atoms. Both C(51)-H(90,91) bond lengths are 0.99 Å. In the forty-second C site, C(53) is bonded to one C(54), one C(55), one C(56), and one C(57) atom to form CC4 tetrahedra that share a cornercorner with one O(35)NaMn2C tetrahedra and a cornercorner with one O(36)NaMn2C tetrahedra. The C(53)-C(54) bond length is 1.53 Å. The C(53)-C(55) bond length is 1.52 Å. The C(53)-C(56) bond length is 1.55 Å. The C(53)-C(57) bond length is 1.53 Å. In the forty-third C site, C(54) is bonded in a distorted trigonal non-coplanar geometry to one C(53); two equivalent H(95,96); and one O(35) atom. Both C(54)-H(95,96) bond lengths are 0.99 Å. The C(54)-O(35) bond length is 1.44 Å. In the forty-fourth C site, C(55) is bonded in a distorted trigonal non-coplanar geometry to one C(53), one H(97), one H(98), and one O(36) atom. The C(55)-H(97) bond length is 0.99 Å. The C(55)-H(98) bond length is 0.99 Å. The C(55)-O(36) bond length is 1.44 Å. In the forty-fifth C site, C(56) is bonded in a distorted trigonal non-coplanar geometry to one C(53), one H(100), one H(99), and one O(37) atom. The C(56)-H(100) bond length is 0.99 Å. The C(56)-H(99) bond length is 0.99 Å. The C(56)-O(37) bond length is 1.42 Å. In the forty-sixth C site, C(57) is bonded in a water-like geometry to one C(53), one H(101), and one H(102) atom. The C(57)-H(101) bond length is 0.99 Å. The C(57)-H(102) bond length is 0.99 Å. In the forty-seventh C site, C(59) is bonded in a distorted bent 120 degrees geometry to one O(38) and one O(39) atom. The C(59)-O(38) bond length is 1.22 Å. The C(59)-O(39) bond length is 1.32 Å. In the forty-eighth C site, C(61) is bonded in a distorted bent 120 degrees geometry to one O(40) and one O(41) atom. The C(61)-O(40) bond length is 1.23 Å. The C(61)-O(41) bond length is 1.27 Å. In the forty-ninth C site, C(63) is bonded in a distorted bent 120 degrees geometry to one O(42) and one O(43) atom. The C(63)-O(42) bond length is 1.29 Å. The C(63)-O(43) bond length is 1.23 Å. In the fiftieth C site, C(65) is bonded in a distorted bent 120 degrees geometry to one O(44) and one O(45) atom. The C(65)-O(44) bond length is 1.29 Å. The C(65)-O(45) bond length is 1.22 Å. In the fifty-first C site, C(67) is bonded in a distorted bent 120 degrees geometry to one O(46) and one O(47) atom. The C(67)-O(46) bond length is 1.23 Å. The C(67)-O(47) bond length is 1.29 Å. In the fifty-second C site, C(69) is bonded in a distorted bent 120 degrees geometry to one O(48) and one O(49) atom. The C(69)-O(48) bond length is 1.30 Å. The C(69)-O(49) bond length is 1.24 Å. There are fifty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(16,17) is bonded in a single-bond geometry to one C(10) atom. In the thirteenth H site, H(18,19) is bonded in a single-bond geometry to one C(11) atom. In the fourteenth H site, H(23,24) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(25,26) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(27) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(28) is bonded in a single-bond geometry to one C(16) atom. In the eighteenth H site, H(29,30) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth H site, H(34,35) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(36) is bonded in a single-bond geometry to one C(21) atom. In the twenty-first H site, H(37) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(38,39) is bonded in a single-bond geometry to one C(22) atom. In the twenty-third H site, H(40,41) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(48) is bonded in a single-bond geometry to one C(28) atom. In the twenty-fifth H site, H(49) is bonded in a single-bond geometry to one Na(7) and one C(28) atom. In the twenty-sixth H site, H(50) is bonded in a single-bond geometry to one C(28) atom. In the twenty-seventh H site, H(60) is bonded in a single-bond geometry to one O(24) atom. The H(60)-O(24) bond length is 0.84 Å. In the twenty-eighth H site, H(61) is bonded in a single-bond geometry to one O(24) atom. The H(61)-O(24) bond length is 0.84 Å. In the twenty-ninth H site, H(62,63) is bonded in a single-bond geometry to one C(36) atom. In the thirtieth H site, H(64,65,66) is bonded in a single-bond geometry to one C(37) atom. In the thirty-first H site, H(67) is bonded in a single-bond geometry to one C(38) atom. In the thirty-second H site, H(68) is bonded in a single-bond geometry to one C(39) atom. In the thirty-third H site, H(69) is bonded in a single-bond geometry to one C(39) atom. In the thirty-fourth H site, H(73,74) is bonded in a single-bond geometry to one C(42) atom. In the thirty-fifth H site, H(75) is bonded in a single-bond geometry to one C(43) atom. In the thirty-sixth H site, H(76) is bonded in a single-bond geometry to one C(43) atom. In the thirty-seventh H site, H(77,78) is bonded in a single-bond geometry to one C(44) atom. In the thirty-eighth H site, H(79,80) is bonded in a single-bond geometry to one C(45) atom. In the thirty-ninth H site, H(84,85) is bonded in a single-bond geometry to one C(48) atom. In the fortieth H site, H(86) is bonded in a single-bond geometry to one C(49) atom. In the forty-first H site, H(87) is bonded in a single-bond geometry to one C(49) atom. In the forty-second H site, H(88) is bonded in a single-bond geometry to one C(50) atom. In the forty-third H site, H(89) is bonded in a single-bond geometry to one C(50) atom. In the forty-fourth H site, H(90,91) is bonded in a single-bond geometry to one C(51) atom. In the forty-fifth H site, H(95,96) is bonded in a single-bond geometry to one C(54) atom. In the forty-sixth H site, H(97) is bonded in a single-bond geometry to one C(55) atom. In the forty-seventh H site, H(98) is bonded in a single-bond geometry to one C(55) atom. In the forty-eighth H site, H(99) is bonded in a single-bond geometry to one C(56) atom. In the forty-ninth H site, H(100) is bonded in a single-bond geometry to one C(56) atom. In the fiftieth H site, H(101) is bonded in a single-bond geometry to one C(57) atom. In the fifty-first H site, H(102) is bonded in a single-bond geometry to one C(57) atom. In the fifty-second H site, H(124) is bonded in a single-bond geometry to one O(50) atom. The H(124)-O(50) bond length is 0.84 Å. In the fifty-third H site, H(125) is bonded in a single-bond geometry to one O(50) atom. The H(125)-O(50) bond length is 0.84 Å. There are fifty inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Mn(3), one Mn(4), one Mn(5), and one Mn(6) atom to form edge-sharing OMn6 octahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(2), one Mn(1), one Mn(5), and one C(2) atom. In the third O site, O(3) is bonded to one Na(3), one Mn(2), one Mn(5), and one C(3) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(1)C4 tetrahedra, a cornercorner with one O(12)NaMn2C tetrahedra, a cornercorner with one O(6)NaMn2C tetrahedra, and an edgeedge with one O(1)Mn6 octahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(1), one Mn(1), one Mn(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one C(8) atom. In the sixth O site, O(6) is bonded to one Na(1), one Mn(2), one Mn(3), and one C(9) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(7)C4 tetrahedra, a cornercorner with one O(3)NaMn2C tetrahedra, an edgeedge with one O(1)Mn6 octahedra, and an edgeedge with one O(8)NaMn2C tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Na(3), one Mn(2), one Mn(4), and one C(10) atom. In the eighth O site, O(8) is bonded to one Na(1), one Mn(1), one Mn(3), and one C(14) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(13)C4 tetrahedra, a cornercorner with one O(9)NaMn2C tetrahedra, an edgeedge with one O(1)Mn6 octahedra, and an edgeedge with one O(6)NaMn2C tetrahedra. In the ninth O site, O(9) is bonded to one Na(2), one Mn(1), one Mn(6), and one C(15) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(13)C4 tetrahedra, a cornercorner with one O(8)NaMn2C tetrahedra, an edgeedge with one O(1)Mn6 octahedra, and an edgeedge with one O(12)NaMn2C tetrahedra. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Mn(3), one Mn(6), and one C(16) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Mn(4), one Mn(5), and one C(20) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Mn(5), one Mn(6), and one C(21) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(19)C4 tetrahedra, a cornercorner with one O(3)NaMn2C tetrahedra, an edgeedge with one O(1)Mn6 octahedra, and an edgeedge with one O(9)NaMn2C tetrahedra. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(4), one Mn(6), and one C(22) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Na(1) and one C(25) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(25) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(1), one Na(4), and one C(27) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Na(7), one Mn(3), and one C(27) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Na(2) and one C(29) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mn(6) and one C(29) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(3), one Na(6), and one C(31) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mn(5) and one C(31) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Na(3) and one C(33) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Mn(4) and one C(33) atom. In the twenty-fourth O site, O(24) is bonded in a water-like geometry to two equivalent Na(2), one H(60), and one H(61) atom. In the twenty-fifth O site, O(25) is bonded to one Mn(10), one Mn(11), one Mn(12), one Mn(7), one Mn(8), and one Mn(9) atom to form distorted edge-sharing OMn6 octahedra. In the twenty-sixth O site, O(26) is bonded to one Na(5), one Mn(11), one Mn(7), and one C(36) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(35)C4 tetrahedra, a cornercorner with one O(34)NaMn2C tetrahedra, a cornercorner with one O(36)NaMn2C tetrahedra, an edgeedge with one O(25)Mn6 octahedra, and an edgeedge with one O(32)NaMn2C tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(4), one Mn(7), one Mn(8), and one C(37) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(6), one Mn(11), one Mn(8), and one C(38) atom. In the twenty-ninth O site, O(29) is bonded in a 4-coordinate geometry to one Na(7), one Mn(10), one Mn(9), and one C(42) atom. In the thirtieth O site, O(30) is bonded to one Na(4), one Mn(8), one Mn(9), and one C(43) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(41)C4 tetrahedra, an edgeedge with one O(25)Mn6 octahedra, and an edgeedge with one O(34)NaMn2C tetrahedra. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Na(6), one Mn(10), one Mn(8), and one C(44) atom. In the thirty-second O site, O(32) is bonded to one Na(5), one Mn(12), one Mn(7), and one C(48) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(47)C4 tetrahedra, a cornercorner with one O(34)NaMn2C tetrahedra, a cornercorner with one O(35)NaMn2C tetrahedra, an edgeedge with one O(25)Mn6 octahedra, and an edgeedge with one O(26)NaMn2C tetrahedra. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one Na(7), one Mn(12), one Mn(9), and one C(49) atom. In the thirty-fourth O site, O(34) is bonded to one Na(4), one Mn(7), one Mn(9), and one C(50) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(47)C4 tetrahedra, a cornercorner with one O(26)NaMn2C tetrahedra, a cornercorner with one O(32)NaMn2C tetrahedra, an edgeedge with one O(25)Mn6 octahedra, and an edgeedge with one O(30)NaMn2C tetrahedra. In the thirty-fifth O site, O(35) is bonded to one Na(7), one Mn(10), one Mn(12), and one C(54) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(53)C4 tetrahedra, a cornercorner with one O(32)NaMn2C tetrahedra, a cornercorner with one O(36)NaMn2C tetrahedra, and an edgeedge with one O(25)Mn6 octahedra. In the thirty-sixth O site, O(36) is bonded to one Na(6), one Mn(10), one Mn(11), and one C(55) atom to form distorted ONaMn2C tetrahedra that share a cornercorner with one C(53)C4 tetrahedra, a cornercorner with one O(26)NaMn2C tetrahedra, a cornercorner with one O(35)NaMn2C tetrahedra, and an edgeedge with one O(25)Mn6 octahedra. In the thirty-seventh O site, O(37) is bonded in a 4-coordinate geometry to one Na(5), one Mn(11), one Mn(12), and one C(56) atom. In the thirty-eighth O site, O(38) is bonded in a distorted single-bond geometry to one Na(4) and one C(59) atom. In the thirty-ninth O site, O(39) is bonded in a bent 120 degrees geometry to one Mn(8) and one C(59) atom. In the fortieth O site, O(40) is bonded in a distorted bent 120 degrees geometry to one Na(5) and one C(61) atom. In the forty-first O site, O(41) is bonded in a bent 120 degrees geometry to one Mn(7) and one C(61) atom. In the forty-second O site, O(42) is bonded in a bent 120 degrees geometry to one Mn(9) and one C(63) atom. In the forty-third O site, O(43) is bonded in a 3-coordinate geometry to one Na(1), one Na(4), and one C(63) atom. In the forty-fourth O site, O(44) is bonded in a bent 120 degrees geometry to one Mn(12) and one C(65) atom. In the forty-fifth O site, O(45) is bonded in a distorted bent 150 degrees geometry to one Na(7) and one C(65) atom. In the forty-sixth O site, O(46) is bonded in a distorted single-bond geometry to one Na(3), one Na(6), and one C(67) atom. In the forty-seventh O site, O(47) is bonded in a bent 120 degrees geometry to one Mn(11) and one C(67) atom. In the forty-eighth O site, O(48) is bonded in a bent 120 degrees geometry to one Mn(10) and one C(69) atom. In the forty-ninth O site, O(49) is bonded in a distorted single-bond geometry to one Na(7) and one C(69) atom. In the fiftieth O site, O(50) is bonded in a distorted water-like geometry to two equivalent Na(5), one H(124), and one H(125) atom. Linkers: 16 CCC(C[O])(C[O])C[O] ,2 CC([O])=O. Metal clusters: 14 [Na] ,24 [Mn]. The MOF has largest included sphere 5.13 A, density 1.45 g/cm3, surface area 3350.31 m2/g, accessible volume 0.27 cm3/g

KEHGIP_clean

CuH20(C3N2)6 crystallizes in the orthorhombic Pnma space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(4), one N(7), and two equivalent N(1) atoms. The Cu(1)-N(4) bond length is 2.00 Å. The Cu(1)-N(7) bond length is 2.00 Å. Both Cu(1)-N(1) bond lengths are 2.01 Å. There are thirteen inequivalent C sites. In the first C site, C(10) is bonded to one C(11), two equivalent C(4), and one N(6) atom to form distorted corner-sharing CC3N tetrahedra. The C(10)-C(11) bond length is 1.52 Å. Both C(10)-C(4) bond lengths are 1.54 Å. The C(10)-N(6) bond length is 1.50 Å. In the second C site, C(11) is bonded in a water-like geometry to one C(10), one C(12), and two equivalent H(5) atoms. The C(11)-C(12) bond length is 1.55 Å. Both C(11)-H(5) bond lengths are 0.98 Å. In the third C site, C(12) is bonded to one C(11), two equivalent C(5), and one N(9) atom to form distorted corner-sharing CC3N tetrahedra. Both C(12)-C(5) bond lengths are 1.54 Å. The C(12)-N(9) bond length is 1.48 Å. In the fourth C site, C(13) is bonded in a water-like geometry to two equivalent C(3) and two equivalent H(12,13) atoms. Both C(13)-C(3) bond lengths are 1.53 Å. Both C(13)-H(12,13) bond lengths are 0.98 Å. In the fifth C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.94 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.94 Å. In the seventh C site, C(3) is bonded to one C(13), one C(4), one C(5), and one N(3) atom to form distorted corner-sharing CC3N tetrahedra. The C(3)-C(4) bond length is 1.55 Å. The C(3)-C(5) bond length is 1.54 Å. The C(3)-N(3) bond length is 1.50 Å. In the eighth C site, C(4) is bonded in a water-like geometry to one C(10); one C(3); and two equivalent H(3,4) atoms. Both C(4)-H(3,4) bond lengths are 0.98 Å. In the ninth C site, C(5) is bonded in a water-like geometry to one C(12); one C(3); and two equivalent H(6,7) atoms. Both C(5)-H(6,7) bond lengths are 0.98 Å. In the tenth C site, C(6) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(8) atom. The C(6)-N(4) bond length is 1.33 Å. The C(6)-N(6) bond length is 1.36 Å. The C(6)-H(8) bond length is 0.94 Å. In the eleventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(9) atom. The C(7)-N(5) bond length is 1.27 Å. The C(7)-N(6) bond length is 1.36 Å. The C(7)-H(9) bond length is 0.94 Å. In the twelfth C site, C(8) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(10) atom. The C(8)-N(7) bond length is 1.31 Å. The C(8)-N(9) bond length is 1.35 Å. The C(8)-H(10) bond length is 0.94 Å. In the thirteenth C site, C(9) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(11) atom. The C(9)-N(8) bond length is 1.32 Å. The C(9)-N(9) bond length is 1.34 Å. The C(9)-H(11) bond length is 0.94 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(6), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(7) and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(7) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(8), and one N(8) atom. The N(7)-N(8) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a water-like geometry to one C(9) and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(12), one C(8), and one C(9) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(12,13) is bonded in a single-bond geometry to one C(13) atom. Linkers: 4 c1nncn1[C@]12C[C@]3(n4cnnc4)C[C@](n4cnnc4)(C1)C[C@](n1cnnc1)(C2)C3. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.96 A, density 1.07 g/cm3, surface area 4156.98 m2/g, accessible volume 0.51 cm3/g

DOTFID_clean

CuC36H28(NO2)4 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CuC36H28(NO2)4 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), one N(5), and one N(6) atom. The Cu(1)-N(2) bond length is 2.03 Å. The Cu(1)-N(3) bond length is 2.02 Å. The Cu(1)-N(5) bond length is 2.03 Å. The Cu(1)-N(6) bond length is 2.02 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(4) atoms. Both Cu(2)-N(1) bond lengths are 2.03 Å. Both Cu(2)-N(4) bond lengths are 2.04 Å. There are fifty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.30 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one H(5), one H(6), and one O(2) atom. The C(7)-C(24) bond length is 1.51 Å. The C(7)-H(5) bond length is 0.99 Å. The C(7)-H(6) bond length is 0.99 Å. The C(7)-O(2) bond length is 1.46 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(7) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-N(2) bond length is 1.33 Å. The C(8)-H(7) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(8) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-H(8) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-C(13) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(9) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-H(9) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one H(10) atom. The C(12)-N(2) bond length is 1.33 Å. The C(12)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.21 Å. The C(13)-O(4) bond length is 1.31 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal non-coplanar geometry to one C(26), one H(11), one H(12), and one O(4) atom. The C(14)-C(26) bond length is 1.47 Å. The C(14)-H(11) bond length is 0.99 Å. The C(14)-H(12) bond length is 0.99 Å. The C(14)-O(4) bond length is 1.48 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(15)-N(3) bond length is 1.33 Å. The C(15)-H(13) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.35 Å. The C(16)-H(14) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.33 Å. The C(17)-C(20) bond length is 1.54 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(18)-H(15) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(16) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-H(16) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(20)-O(5) bond length is 1.22 Å. The C(20)-O(6) bond length is 1.29 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal non-coplanar geometry to one C(22), one H(17), one H(18), and one O(6) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-H(17) bond length is 0.99 Å. The C(21)-H(18) bond length is 0.98 Å. The C(21)-O(6) bond length is 1.46 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.35 Å. The C(22)-C(27) bond length is 1.40 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(19) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(19) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(7) atom. The C(24)-C(25) bond length is 1.36 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(20) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(20) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(14), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.39 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(22), one C(26), and one H(21) atom. The C(27)-H(21) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(29), one N(4), and one H(22) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-N(4) bond length is 1.33 Å. The C(28)-H(22) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one H(23) atom. The C(29)-C(30) bond length is 1.41 Å. The C(29)-H(23) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-C(33) bond length is 1.49 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(24) atom. The C(31)-H(24) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(25) atom. The C(32)-N(4) bond length is 1.36 Å. The C(32)-H(25) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(7), and one O(8) atom. The C(33)-O(7) bond length is 1.20 Å. The C(33)-O(8) bond length is 1.33 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal non-coplanar geometry to one C(49), one H(26), one H(27), and one O(8) atom. The C(34)-C(49) bond length is 1.50 Å. The C(34)-H(26) bond length is 0.99 Å. The C(34)-H(27) bond length is 0.99 Å. The C(34)-O(8) bond length is 1.48 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(28) atom. The C(35)-N(5) bond length is 1.30 Å. The C(35)-H(28) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(37) and one H(29) atom. The C(36)-C(37) bond length is 1.34 Å. The C(36)-H(29) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.34 Å. The C(37)-C(40) bond length is 1.50 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(30) atom. The C(38)-H(30) bond length is 0.96 Å. In the thirty-ninth C site, C(39) is bonded in a bent 120 degrees geometry to one N(5) and one H(31) atom. The C(39)-N(5) bond length is 1.26 Å. The C(39)-H(31) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(10), and one O(9) atom. The C(40)-O(10) bond length is 1.25 Å. The C(40)-O(9) bond length is 1.20 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal non-coplanar geometry to one C(51), one H(32), one H(33), and one O(10) atom. The C(41)-C(51) bond length is 1.63 Å. The C(41)-H(32) bond length is 0.99 Å. The C(41)-H(33) bond length is 0.99 Å. The C(41)-O(10) bond length is 1.44 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(34) atom. The C(42)-N(6) bond length is 1.31 Å. The C(42)-H(34) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(35) atom. The C(43)-C(44) bond length is 1.37 Å. The C(43)-H(35) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.38 Å. The C(44)-C(47) bond length is 1.43 Å. In the forty-fifth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one C(46), and one H(36) atom. The C(45)-C(46) bond length is 1.37 Å. The C(45)-H(36) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(45), one N(6), and one H(37) atom. The C(46)-N(6) bond length is 1.35 Å. The C(46)-H(37) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(11), and one O(12) atom. The C(47)-O(11) bond length is 1.21 Å. The C(47)-O(12) bond length is 1.30 Å. In the forty-eighth C site, C(48) is bonded in a distorted trigonal non-coplanar geometry to one C(53); two equivalent H(38,39); and one O(12) atom. The C(48)-C(53) bond length is 1.47 Å. Both C(48)-H(38,39) bond lengths are 0.99 Å. The C(48)-O(12) bond length is 1.44 Å. In the forty-ninth C site, C(49) is bonded in a trigonal planar geometry to one C(34), one C(50), and one C(54) atom. The C(49)-C(50) bond length is 1.40 Å. The C(49)-C(54) bond length is 1.38 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(49), one C(51), and one H(40) atom. The C(50)-C(51) bond length is 1.36 Å. The C(50)-H(40) bond length is 0.95 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(41), one C(50), and one C(52) atom. The C(51)-C(52) bond length is 1.42 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51), one C(53), and one H(41) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-H(41) bond length is 0.95 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(48), one C(52), and one C(54) atom. The C(53)-C(54) bond length is 1.37 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(49), one C(53), and one H(42) atom. The C(54)-H(42) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(15), and one C(19) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(28), and one C(32) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(35), and one C(39) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(42), and one C(46) atom. There are forty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(28) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(32) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(34) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(36) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(38) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(39) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(41) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(41) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(42) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(43) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(45) atom. In the thirty-seventh H site, H(37) is bonded in a single-bond geometry to one C(46) atom. In the thirty-eighth H site, H(38,39) is bonded in a single-bond geometry to one C(48) atom. In the thirty-ninth H site, H(40) is bonded in a single-bond geometry to one C(50) atom. In the fortieth H site, H(41) is bonded in a single-bond geometry to one C(52) atom. In the forty-first H site, H(42) is bonded in a single-bond geometry to one C(54) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(20) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(33) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one C(33) and one C(34) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(40) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one C(40) and one C(41) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(47) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one C(47) and one C(48) atom. Linkers: 1 [CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2]O[C]=O.[CH2]O[C]=O.[CH2][O].[CH2][O].[CH2][O].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]/[C]=[C]\[C]=N\[Cu][N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]N=[CH].[CH]O[C]=O.[CH]O[C]=O.[CH]O[C]=O.[CH][C]=[CH].[CH][N].[CH][N].[CH][O].[CH][O].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]/[C]=C/[C].[C]/[C]=C\[C].[C]/[C]=[C]\[C].[C]/[C]=[C]\[C]N=[Cu@@]([N])(N([C])[CH])N([C])[C]=[CH].[C]/[C]=[C]\[C][C]=[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][CH].[C]=[C][CH].[C]=[C][CH].[C]=[C][CH].[C]C(=[CH])[C]=[C].[C]C([C])=C[C]=[CH].[C]N([CH])[Cu].[C]N([CH])[Cu].[C]N([CH])[Cu].[C]N([CH])[Cu].[C]N([C])[Cu].[C]N([C])[Cu].[C]N([C])[Cu].[C]N=[CH].[C]N=[CH].[C]N=[CH].[C]N=[CH].[C]N=[C].[C]N=[C].[C]N=[C].[C]N=[C].[C]N=[C].[C]N=[C].[C]O[CH].[C]O[C].[C]O[C]=O.[C][CH].[C][CH]/[C]=C\[C].[C][CH][O].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]/[C]=[C]\[C].[C][C]=[CH].[C][C]=[CH].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C][CH2].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][Cu]([N])N([CH])[CH].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][CH]c1[c][c]c[c][c]1.[O][C]=O.[O][C]=O ,4 O=C(OCc1cc(COC(=O)c2ccncc2)cc(COC(=O)c2ccncc2)c1)c1ccncc1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 9.23 A, density 0.80 g/cm3, surface area 5110.62 m2/g, accessible volume 0.78 cm3/g

MECLEL_clean

Al2P2O8F crystallizes in the monoclinic C2/c space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(7), one O(9), and two equivalent F(1) atoms to form AlO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Al(1)O4F2 octahedra. The Al(1)-O(1) bond length is 1.84 Å. The Al(1)-O(3) bond length is 1.83 Å. The Al(1)-O(7) bond length is 1.88 Å. The Al(1)-O(9) bond length is 1.90 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Al(1)-F(1) bond length. In the second Al site, Al(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(2)-O(2) bond length is 1.73 Å. The Al(2)-O(4) bond length is 1.74 Å. The Al(2)-O(6) bond length is 1.74 Å. The Al(2)-O(8) bond length is 1.73 Å. In the third Al site, Al(3) is bonded to one O(10), one O(11), one O(12), one O(5), and one F(2) atom to form AlO4F trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and a cornercorner with one Al(3)O4F trigonal bipyramid. The Al(3)-O(10) bond length is 1.78 Å. The Al(3)-O(11) bond length is 1.82 Å. The Al(3)-O(12) bond length is 1.78 Å. The Al(3)-O(5) bond length is 1.80 Å. The Al(3)-F(2) bond length is 1.91 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4F2 octahedra, corners with two equivalent Al(2)O4 tetrahedra, and a cornercorner with one Al(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(11) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and a cornercorner with one Al(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(12), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4F2 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(2) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.51 Å. The P(3)-O(5) bond length is 1.54 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(3) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Al(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Al(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Al(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Al(3) and one P(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a bent 120 degrees geometry to two equivalent Al(3) atoms. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Al]. The MOF has largest included sphere 6.56 A, density 1.73 g/cm3, surface area 2520.58 m2/g, accessible volume 0.27 cm3/g

GARQAU_clean

ZnC24H22(NO)4 is Indium-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen ZnC24H22(NO)4 clusters. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(4), one O(1), and one O(3) atom. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(4) bond length is 2.00 Å. The Zn(1)-O(1) bond length is 1.92 Å. The Zn(1)-O(3) bond length is 1.92 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(1)-C(5) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(8) bond length is 1.48 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(6) is bonded in a single-bond geometry to one C(1) and one H(5) atom. The C(6)-H(5) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.40 Å. In the fifth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one N(1) atom. The C(9)-C(11) bond length is 1.50 Å. The C(9)-N(1) bond length is 1.34 Å. In the sixth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one N(2) atom. The C(10)-C(12) bond length is 1.49 Å. The C(10)-N(2) bond length is 1.35 Å. In the seventh C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9); one H(8); and two equivalent H(7,9) atoms. The C(11)-H(8) bond length is 0.98 Å. Both C(11)-H(7,9) bond lengths are 0.98 Å. In the eighth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(10); one H(11); and two equivalent H(10,12) atoms. The C(12)-H(11) bond length is 0.98 Å. Both C(12)-H(10,12) bond lengths are 0.98 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(3) bond length is 1.28 Å. The C(13)-O(4) bond length is 1.24 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(14) bond length is 0.95 Å. In the eleventh C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(20) bond length is 1.47 Å. In the twelfth C site, C(18) is bonded in a single-bond geometry to one C(17) and one H(15) atom. The C(18)-H(15) bond length is 0.95 Å. In the thirteenth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(22) bond length is 1.40 Å. In the fourteenth C site, C(21) is bonded in a 3-coordinate geometry to one C(20), one C(23), and one N(3) atom. The C(21)-C(23) bond length is 1.49 Å. The C(21)-N(3) bond length is 1.34 Å. In the fifteenth C site, C(22) is bonded in a 3-coordinate geometry to one C(20), one C(24), and one N(4) atom. The C(22)-C(24) bond length is 1.51 Å. The C(22)-N(4) bond length is 1.34 Å. In the sixteenth C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(21); one H(17,20,22); and two equivalent H(18,19) atoms. The C(23)-H(17,20,22) bond length is 0.98 Å. Both C(23)-H(18,19) bond lengths are 0.98 Å. In the seventeenth C site, C(24) is bonded in a trigonal non-coplanar geometry to one C(22); one H(21); and two equivalent H(17,20,22) atoms. The C(24)-H(21) bond length is 0.98 Å. Both C(24)-H(17,20,22) bond lengths are 0.98 Å. In the eighteenth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(2) bond length is 1.50 Å. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.39 Å. In the nineteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3,6) atom. The C(4)-H(3,6) bond length is 0.95 Å. In the twentieth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(16) atom. The C(19)-C(14) bond length is 1.38 Å. The C(19)-H(16) bond length is 0.95 Å. In the twenty-first C site, C(7) is bonded in a distorted single-bond geometry to one C(3) and one H(3,6) atom. The C(7)-H(3,6) bond length is 0.95 Å. In the twenty-second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.24 Å. In the twenty-third C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.39 Å. In the twenty-fourth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(15)-H(13) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one H(1) atom. The N(2)-H(1) bond length is 0.88 Å. In the third N site, N(3) is bonded in a 1-coordinate geometry to one C(21), one N(4), and one H(2) atom. The N(3)-N(4) bond length is 1.36 Å. The N(3)-H(2) bond length is 0.88 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(22), and one N(3) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(3) atom. In the third H site, H(3,6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7,9) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10,12) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(17,20,22) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(18,19) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the sixteenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one C(2) atom. In the second O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 36 Cc1n[nH]c(C)c1-c1ccc(C([O])=O)cc1. Metal clusters: 18 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 7.22 A, density 1.05 g/cm3, surface area 5104.68 m2/g, accessible volume 0.39 cm3/g

LAGNEO_clean

YH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one YH6(C2O)6 cluster. Y(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Y(1)-O(1) bond length is 2.43 Å. The Y(1)-O(2) bond length is 2.46 Å. The Y(1)-O(3) bond length is 2.43 Å. The Y(1)-O(4) bond length is 2.44 Å. The Y(1)-O(5) bond length is 2.28 Å. The Y(1)-O(6) bond length is 2.26 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1,2) atom. The C(2)-H(1,2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(1,2) atom. The C(3)-H(1,2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(2) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(5) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(11) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(9) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.26 Å. The C(12)-O(6) bond length is 1.25 Å. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Y(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Y(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Y(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Y(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(12) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Y]23(O1)(O[C]O2)O[C]O[Y]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 5.28 A, density 1.05 g/cm3, surface area 4013.75 m2/g, accessible volume 0.57 cm3/g

EMUBOF_clean

Cu3C14H6I(NO4)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent I(1) atoms. Both Cu(1)-N(1) bond lengths are 2.05 Å. Both Cu(1)-I(1) bond lengths are 2.64 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.96 Å. Both Cu(2)-O(2) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(3) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) atoms. Linkers: 19 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 4 [Cu][Cu](I)I ,8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 9.87 A, density 1.20 g/cm3, surface area 2908.87 m2/g, accessible volume 0.58 cm3/g

VEXTUO_manual

Ni3C57N3H34O13 crystallizes in the trigonal R3c space group. Ni(1) is bonded to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Ni(1)-N(1) bond length is 1.97 Å. The Ni(1)-O(1) bond length is 1.79 Å. The Ni(1)-O(2) bond length is 1.77 Å. The Ni(1)-O(3) bond length is 1.80 Å. The Ni(1)-O(4) bond length is 1.79 Å. The Ni(1)-O(5) bond length is 1.93 Å. There are nineteen inequivalent C sites. In the first C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(1), and one H(10) atom. The C(17)-C(16) bond length is 1.42 Å. The C(17)-N(1) bond length is 1.38 Å. The C(17)-H(10) bond length is 1.07 Å. In the second C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(3), and one O(4) atom. The C(18)-C(15) bond length is 1.54 Å. The C(18)-O(3) bond length is 1.28 Å. The C(18)-O(4) bond length is 1.28 Å. In the third C site, C(19) is bonded in a distorted single-bond geometry to one C(16), one C(7), and one H(11) atom. The C(19)-C(16) bond length is 1.42 Å. The C(19)-C(7) bond length is 1.42 Å. The C(19)-H(11) bond length is 1.08 Å. In the fourth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(5) bond length is 1.42 Å. The C(1)-H(1) bond length is 1.08 Å. In the fifth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one H(2) atom. The C(2)-C(6) bond length is 1.42 Å. The C(2)-H(2) bond length is 1.08 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.41 Å. The C(3)-H(3) bond length is 1.08 Å. In the seventh C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(4) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(4) bond length is 1.08 Å. In the eighth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(7) atom. The C(5)-C(7) bond length is 1.54 Å. In the ninth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. The C(6)-C(9) bond length is 1.54 Å. In the tenth C site, C(7) is bonded in a trigonal planar geometry to one C(19), one C(5), and one C(8) atom. The C(7)-C(8) bond length is 1.42 Å. In the eleventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(5) atom. The C(8)-N(1) bond length is 1.38 Å. The C(8)-H(5) bond length is 1.07 Å. In the twelfth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.27 Å. The C(9)-O(2) bond length is 1.27 Å. In the thirteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(14), and one H(6) atom. The C(10)-C(11) bond length is 1.43 Å. The C(10)-C(14) bond length is 1.42 Å. The C(10)-H(6) bond length is 1.08 Å. In the fourteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(15), and one H(7) atom. The C(11)-C(15) bond length is 1.42 Å. The C(11)-H(7) bond length is 1.08 Å. In the fifteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(8) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-C(15) bond length is 1.41 Å. The C(12)-H(8) bond length is 1.08 Å. In the sixteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(9) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-H(9) bond length is 1.08 Å. In the seventeenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(16) atom. The C(14)-C(16) bond length is 1.53 Å. In the eighteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(18) atom. In the nineteenth C site, C(16) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(19) atom. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(17), and one C(8) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(5) atom. The H(12)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(9) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(9) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(18) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(18) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ni(1) and one H(12) atom. Linkers: 6 [O]C(=O)c1ccc(-c2cncc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 2 O[Ni]123O[C]O[Ni]4(O[C]O[Ni](O[C]O4)(O[C]O1)O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 8.88 A, density 0.79 g/cm3, surface area 4213.85 m2/g, accessible volume 0.86 cm3/g

KOMJON_clean

ErCdH12(C4O5)3 crystallizes in the cubic Fd-3c space group. Er(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All Er(1)-O(3) bond lengths are 2.42 Å. All Er(1)-O(2) bond lengths are 2.35 Å. Cd(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Cd(1)-O(1) bond lengths are 2.28 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one O(3) atom. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.39 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Er(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and two equivalent C(2) atoms. Linkers: 96 [O]C(=O)COCC([O])=O. Metal clusters: 32 [Er] ,32 [Cd]. The MOF has largest included sphere 5.80 A, density 2.01 g/cm3, surface area 2947.88 m2/g, accessible volume 0.19 cm3/g

EDADIX_clean

ZnC13NH8O4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ZnC13NH8O4 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square pyramidal geometry to one N(2), one O(1), one O(4), one O(5), and one O(8) atom. The Zn(1)-N(2) bond length is 2.03 Å. The Zn(1)-O(1) bond length is 2.02 Å. The Zn(1)-O(4) bond length is 2.03 Å. The Zn(1)-O(5) bond length is 2.02 Å. The Zn(1)-O(8) bond length is 2.01 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(2), one O(3), one O(6), and one O(7) atom. The Zn(2)-N(1) bond length is 2.06 Å. The Zn(2)-O(2) bond length is 2.06 Å. The Zn(2)-O(3) bond length is 2.05 Å. The Zn(2)-O(6) bond length is 2.01 Å. The Zn(2)-O(7) bond length is 2.01 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-C(7) bond length is 1.44 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.31 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(8) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.28 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.42 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(13) and one H(6,7) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-H(6,7) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-C(16) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6,7) atom. The C(14)-H(6,7) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(15)-H(8) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.28 Å. The C(16)-O(8) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(17)-N(1) bond length is 1.34 Å. The C(17)-H(9) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-H(10) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(22) bond length is 1.48 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(11) atom. The C(20)-H(11) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(21)-N(1) bond length is 1.32 Å. The C(21)-H(12) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(26) atom. The C(22)-C(23) bond length is 1.42 Å. The C(22)-C(26) bond length is 1.35 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(23)-H(13) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(24)-N(2) bond length is 1.29 Å. The C(24)-H(14) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(2), and one H(15) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-N(2) bond length is 1.33 Å. The C(25)-H(15) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a single-bond geometry to one C(22), one C(25), and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(17), and one C(21) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(24), and one C(25) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 4.63 A, density 1.24 g/cm3, surface area 3993.82 m2/g, accessible volume 0.33 cm3/g

HOWROC_clean

Ba6C43H19O27(CH)5 crystallizes in the monoclinic P2_1/c space group. The structure consists of twenty 02329_fluka molecules inside a Ba6C43H19O27 framework. In the Ba6C43H19O27 framework, there are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(10), one O(14), one O(15), one O(17), one O(18), one O(24), and one O(25) atom. The Ba(1)-O(10) bond length is 2.77 Å. The Ba(1)-O(14) bond length is 2.67 Å. The Ba(1)-O(15) bond length is 2.91 Å. The Ba(1)-O(17) bond length is 2.90 Å. The Ba(1)-O(18) bond length is 3.22 Å. The Ba(1)-O(24) bond length is 2.75 Å. The Ba(1)-O(25) bond length is 3.06 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(16), one O(17), one O(19), one O(20), one O(22), one O(26), one O(4), and one O(8) atom. The Ba(2)-O(16) bond length is 2.93 Å. The Ba(2)-O(17) bond length is 2.69 Å. The Ba(2)-O(19) bond length is 2.97 Å. The Ba(2)-O(20) bond length is 2.97 Å. The Ba(2)-O(22) bond length is 2.84 Å. The Ba(2)-O(26) bond length is 2.97 Å. The Ba(2)-O(4) bond length is 2.67 Å. The Ba(2)-O(8) bond length is 2.71 Å. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(24), and one O(6) atom. The Ba(3)-O(1) bond length is 2.80 Å. The Ba(3)-O(10) bond length is 2.81 Å. The Ba(3)-O(12) bond length is 2.73 Å. The Ba(3)-O(13) bond length is 2.76 Å. The Ba(3)-O(24) bond length is 2.89 Å. The Ba(3)-O(6) bond length is 2.66 Å. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(15), one O(2), one O(25), one O(7), and one O(9) atom. The Ba(4)-O(1) bond length is 2.97 Å. The Ba(4)-O(13) bond length is 2.81 Å. The Ba(4)-O(15) bond length is 2.91 Å. The Ba(4)-O(2) bond length is 2.80 Å. The Ba(4)-O(25) bond length is 2.84 Å. The Ba(4)-O(7) bond length is 2.76 Å. The Ba(4)-O(9) bond length is 2.65 Å. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(16), one O(19), one O(21), one O(26), and one O(27) atom. The Ba(5)-O(11) bond length is 2.77 Å. The Ba(5)-O(12) bond length is 2.88 Å. The Ba(5)-O(16) bond length is 2.73 Å. The Ba(5)-O(19) bond length is 2.78 Å. The Ba(5)-O(21) bond length is 2.66 Å. The Ba(5)-O(26) bond length is 2.92 Å. The Ba(5)-O(27) bond length is 2.77 Å. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one H(23), one O(20), one O(21), one O(22), one O(23), one O(27), one O(3), one O(4), and one O(5) atom. The Ba(6)-H(23) bond length is 2.91 Å. The Ba(6)-O(20) bond length is 2.75 Å. The Ba(6)-O(21) bond length is 2.91 Å. The Ba(6)-O(22) bond length is 2.85 Å. The Ba(6)-O(23) bond length is 2.77 Å. The Ba(6)-O(27) bond length is 2.90 Å. The Ba(6)-O(3) bond length is 2.86 Å. The Ba(6)-O(4) bond length is 2.85 Å. The Ba(6)-O(5) bond length is 2.78 Å. There are forty-three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(3) atom. The C(2)-C(13) bond length is 1.52 Å. The C(2)-C(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(5) atom. The C(6)-C(14) bond length is 1.52 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(8) atom. The C(7)-C(12) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.40 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(15), one C(7), and one C(9) atom. The C(8)-C(15) bond length is 1.49 Å. The C(8)-C(9) bond length is 1.38 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(7) atom. The C(12)-C(16) bond length is 1.51 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.25 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.25 Å. The C(14)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.28 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.23 Å. The C(16)-O(8) bond length is 1.27 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(23) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(22) bond length is 1.42 Å. The C(17)-C(23) bond length is 1.49 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(29) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(29) bond length is 1.51 Å. In the seventeenth C site, C(19) is bonded in a single-bond geometry to one C(18) and one H(7) atom. The C(19)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(9) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(30) atom. The C(22)-C(30) bond length is 1.50 Å. In the twentieth C site, C(23) is bonded in a trigonal planar geometry to one C(17), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(28) bond length is 1.40 Å. In the twenty-first C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(31) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(31) bond length is 1.50 Å. In the twenty-second C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(10) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-H(10) bond length is 0.93 Å. In the twenty-third C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one H(11) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-H(11) bond length is 0.93 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(12) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-H(12) bond length is 0.93 Å. In the twenty-fifth C site, C(28) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(32) atom. The C(28)-C(32) bond length is 1.51 Å. In the twenty-sixth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(29)-O(10) bond length is 1.27 Å. The C(29)-O(9) bond length is 1.25 Å. In the twenty-seventh C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(30)-O(11) bond length is 1.25 Å. The C(30)-O(12) bond length is 1.25 Å. In the twenty-eighth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(13), and one O(14) atom. The C(31)-O(13) bond length is 1.25 Å. The C(31)-O(14) bond length is 1.24 Å. In the twenty-ninth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(15), and one O(16) atom. The C(32)-O(15) bond length is 1.24 Å. The C(32)-O(16) bond length is 1.29 Å. In the thirtieth C site, C(33) is bonded in a trigonal planar geometry to one C(34), one C(38), and one C(39) atom. The C(33)-C(34) bond length is 1.42 Å. The C(33)-C(38) bond length is 1.42 Å. The C(33)-C(39) bond length is 1.48 Å. In the thirty-first C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(45) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(45) bond length is 1.51 Å. In the thirty-second C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(13) atom. The C(35)-H(13) bond length is 0.93 Å. In the thirty-third C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(15) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-H(15) bond length is 0.93 Å. In the thirty-fourth C site, C(38) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(46) atom. The C(38)-C(46) bond length is 1.52 Å. In the thirty-fifth C site, C(39) is bonded in a trigonal planar geometry to one C(33), one C(40), and one C(44) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-C(44) bond length is 1.38 Å. In the thirty-sixth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(47) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-C(47) bond length is 1.51 Å. In the thirty-seventh C site, C(41) is bonded in a single-bond geometry to one C(40) and one H(16) atom. The C(41)-H(16) bond length is 0.93 Å. In the thirty-eighth C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(18) atom. The C(43)-C(44) bond length is 1.41 Å. The C(43)-H(18) bond length is 0.93 Å. In the thirty-ninth C site, C(44) is bonded in a trigonal planar geometry to one C(39), one C(43), and one C(48) atom. The C(44)-C(48) bond length is 1.52 Å. In the fortieth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(17), and one O(18) atom. The C(45)-O(17) bond length is 1.24 Å. The C(45)-O(18) bond length is 1.26 Å. In the forty-first C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(19), and one O(20) atom. The C(46)-O(19) bond length is 1.26 Å. The C(46)-O(20) bond length is 1.24 Å. In the forty-second C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(21), and one O(22) atom. The C(47)-O(21) bond length is 1.25 Å. The C(47)-O(22) bond length is 1.25 Å. In the forty-third C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(23), and one O(24) atom. The C(48)-O(23) bond length is 1.24 Å. The C(48)-O(24) bond length is 1.26 Å. There are nineteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(35) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(37) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(41) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(43) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one O(25) atom. The H(19)-O(25) bond length is 0.85 Å. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one O(25) atom. The H(20)-O(25) bond length is 0.85 Å. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one O(26) atom. The H(21)-O(26) bond length is 0.72 Å. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one O(26) atom. The H(22)-O(26) bond length is 0.85 Å. In the eighteenth H site, H(23) is bonded in a single-bond geometry to one Ba(6) and one O(27) atom. The H(23)-O(27) bond length is 0.85 Å. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one O(27) atom. The H(24)-O(27) bond length is 0.85 Å. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one C(13) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(4) and one C(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ba(6) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ba(6) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(3) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(4) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ba(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(4) and one C(29) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one C(29) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ba(5) and one C(30) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(5), and one C(30) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(3), one Ba(4), and one C(31) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(1) and one C(31) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Ba(1), one Ba(4), and one C(32) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(5), and one C(32) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one C(45) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ba(1) and one C(45) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Ba(2), one Ba(5), and one C(46) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one C(46) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Ba(5), one Ba(6), and one C(47) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one C(47) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Ba(6) and one C(48) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), and one C(48) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one Ba(1), one Ba(4), one H(19), and one H(20) atom. In the twenty-sixth O site, O(26) is bonded in a water-like geometry to one Ba(2), one Ba(5), one H(21), and one H(22) atom. In the twenty-seventh O site, O(27) is bonded in a distorted water-like geometry to one Ba(5), one Ba(6), one H(23), and one H(24) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)c1-c1c(C([O])=O)cccc1C([O])=O. Metal clusters: 24 [Ba]. The MOF has largest included sphere 4.44 A, density 1.97 g/cm3, surface area 2751.70 m2/g, accessible volume 0.18 cm3/g

QATLEE_clean

Zn7H24(C30O13)2(CH)12 crystallizes in the orthorhombic Cmce space group. The structure consists of forty-eight 02329_fluka molecules inside a Zn7H24(C30O13)2 framework. In the Zn7H24(C30O13)2 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(3)O6 octahedra, a cornercorner with one Zn(1)O4 tetrahedra, and a cornercorner with one Zn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The Zn(1)-O(2) bond length is 1.92 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.98 Å. The Zn(1)-O(8) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded to one O(7), one O(8), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share a cornercorner with one Zn(3)O6 octahedra and corners with two equivalent Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. The Zn(2)-O(7) bond length is 1.89 Å. The Zn(2)-O(8) bond length is 1.95 Å. Both Zn(2)-O(3) bond lengths are 2.00 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(8) and four equivalent O(1) atoms to form corner-sharing ZnO6 octahedra. Both Zn(3)-O(8) bond lengths are 1.97 Å. All Zn(3)-O(1) bond lengths are 2.24 Å. There are twenty inequivalent C sites. In the first C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(22), and one C(23) atom. The C(13)-C(14) bond length is 1.31 Å. The C(13)-C(22) bond length is 1.39 Å. The C(13)-C(23) bond length is 1.52 Å. In the second C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the third C site, C(15) is bonded in a single-bond geometry to one C(16) and one H(8) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-H(8) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(24) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-C(24) bond length is 1.52 Å. In the fifth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-C(22) bond length is 1.44 Å. In the sixth C site, C(18) is bonded in a single-bond geometry to one C(17) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the seventh C site, C(21) is bonded in a single-bond geometry to one C(22) and one H(12) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(12) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(21) atom. In the ninth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(13) and two equivalent O(5) atoms. Both C(23)-O(5) bond lengths are 1.23 Å. In the tenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(6), and one O(7) atom. The C(24)-O(6) bond length is 1.21 Å. The C(24)-O(7) bond length is 1.23 Å. In the eleventh C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(2) atom. The C(1)-C(10) bond length is 1.42 Å. The C(1)-C(11) bond length is 1.49 Å. The C(1)-C(2) bond length is 1.35 Å. In the twelfth C site, C(2) is bonded in a single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the thirteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourteenth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.50 Å. The C(4)-C(5) bond length is 1.43 Å. In the fifteenth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.43 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventeenth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. In the nineteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.22 Å. The C(11)-O(2) bond length is 1.27 Å. In the twentieth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.23 Å. The C(12)-O(4) bond length is 1.26 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(24) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(24) atom. In the eighth O site, O(8) is bonded to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms to form corner-sharing OZn4 tetrahedra. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 2 O=[C]O[Zn]1O[C]O[Zn@]23O[C]O[Zn]4(O[C]O[Zn@@]56O[C]O[Zn](O[C]=O)O[C]O[Zn@@](O[C]O4)(O[C]O5)O6)O[C]O[Zn@](O[C]O1)(O[C]O2)O3. RCSR code: bcu. The MOF has largest included sphere 5.58 A, density 1.47 g/cm3, surface area 3851.74 m2/g, accessible volume 0.29 cm3/g

YANBAR03_clean

Co(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 65-66°. The Co(1)-O(1) bond length is 2.11 Å. The Co(1)-O(11) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(5) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.11 Å. The Co(1)-O(9) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(11), one O(5), one O(7), and one O(8) atom to form edge-sharing CoO6 octahedra. The Co(2)-O(1) bond length is 2.11 Å. The Co(2)-O(10) bond length is 2.05 Å. The Co(2)-O(11) bond length is 2.09 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.11 Å. The Co(2)-O(8) bond length is 2.05 Å. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Co(3)-O(2) bond lengths are 2.07 Å. Both Co(3)-O(4) bond lengths are 2.07 Å. Both Co(3)-O(9) bond lengths are 2.12 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(12), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Co(4)-O(12) bond lengths are 2.09 Å. Both Co(4)-O(3) bond lengths are 2.14 Å. Both Co(4)-O(6) bond lengths are 2.06 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.95 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 0.95 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.95 Å. The C(4)-O(7) bond length is 1.28 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.24 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 Å. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.71 A, density 1.81 g/cm3, surface area 2598.32 m2/g, accessible volume 0.20 cm3/g

DEPXIG_clean

Mn3C20NH8O12(CH)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules inside a Mn3C20NH8O12 framework. In the Mn3C20NH8O12 framework, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(11), one O(5), one O(7), and one O(8) atom to form distorted corner-sharing MnO6 octahedra. The Mn(1)-O(1) bond length is 2.30 Å. The Mn(1)-O(10) bond length is 2.15 Å. The Mn(1)-O(11) bond length is 2.10 Å. The Mn(1)-O(5) bond length is 2.12 Å. The Mn(1)-O(7) bond length is 2.27 Å. The Mn(1)-O(8) bond length is 2.34 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(2), and one O(4) atom. The Mn(2)-O(1) bond length is 2.42 Å. The Mn(2)-O(12) bond length is 2.09 Å. The Mn(2)-O(2) bond length is 2.17 Å. The Mn(2)-O(4) bond length is 2.13 Å. In the third Mn site, Mn(3) is bonded to one N(1), one O(3), one O(6), one O(7), and one O(9) atom to form corner-sharing MnNO4 square pyramids. The corner-sharing octahedral tilt angles are 68°. The Mn(3)-N(1) bond length is 2.30 Å. The Mn(3)-O(3) bond length is 2.20 Å. The Mn(3)-O(6) bond length is 2.11 Å. The Mn(3)-O(7) bond length is 2.17 Å. The Mn(3)-O(9) bond length is 2.12 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.53 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.54 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.51 Å. The C(10)-O(7) bond length is 1.29 Å. The C(10)-O(8) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(18) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(18) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-C(15) bond length is 1.38 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.25 Å. The C(14)-O(9) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(13), one C(16), and one H(5) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(17) bond length is 1.52 Å. The C(16)-C(18) bond length is 1.35 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(11), and one O(12) atom. The C(17)-O(11) bond length is 1.25 Å. The C(17)-O(12) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(11), one C(16), and one H(6) atom. The C(18)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(19)-N(1) bond length is 1.33 Å. The C(19)-H(7) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(23)-N(1) bond length is 1.34 Å. The C(23)-H(11) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Mn(3), one C(19), and one C(23) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mn(3) and one C(8) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one C(10) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Mn(1) and one C(10) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(3) and one C(14) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(17) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(17) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Mn]. The MOF has largest included sphere 5.46 A, density 1.21 g/cm3, surface area 3606.61 m2/g, accessible volume 0.42 cm3/g

DUPKAC_clean

Zn4C57H33O13(CH)3 crystallizes in the trigonal R3c space group. The structure consists of thirty-six 02329_fluka molecules and six Zn4C57H33O13 clusters inside a Zn4C57H33O13 framework. In each Zn4C57H33O13 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(3) is bonded to one O(10), one O(6), one O(7), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(10) bond length is 1.95 Å. The Zn(3)-O(6) bond length is 1.99 Å. The Zn(3)-O(7) bond length is 1.96 Å. The Zn(3)-O(9) bond length is 1.92 Å. In the second Zn site, Zn(4) is bonded to one O(10) and three equivalent O(8) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(4)-O(10) bond length is 1.95 Å. All Zn(4)-O(8) bond lengths are 1.95 Å. There are nineteen inequivalent C sites. In the first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(6), and one O(7) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-O(6) bond length is 1.29 Å. The C(21)-O(7) bond length is 1.23 Å. In the second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-C(27) bond length is 1.37 Å. In the third C site, C(23) is bonded in a single-bond geometry to one C(22) and one H(13) atom. The C(23)-H(13) bond length is 0.93 Å. In the fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(14) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(14) bond length is 0.93 Å. In the fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.35 Å. The C(25)-C(28) bond length is 1.49 Å. In the sixth C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the seventh C site, C(27) is bonded in a single-bond geometry to one C(22) and one H(16) atom. The C(27)-H(16) bond length is 0.93 Å. In the eighth C site, C(28) is bonded in a trigonal planar geometry to one C(25), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(33) bond length is 1.42 Å. In the ninth C site, C(29) is bonded in a single-bond geometry to one C(28) and one H(17) atom. The C(29)-H(17) bond length is 0.93 Å. In the tenth C site, C(31) is bonded in a single-bond geometry to one C(32) and one H(19) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(19) bond length is 0.93 Å. In the eleventh C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(34) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(34) bond length is 1.49 Å. In the twelfth C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(20) atom. The C(33)-H(20) bond length is 0.93 Å. In the thirteenth C site, C(34) is bonded in a trigonal planar geometry to one C(32), one C(35), and one C(39) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(39) bond length is 1.42 Å. In the fourteenth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one H(21) atom. The C(35)-C(36) bond length is 1.35 Å. The C(35)-H(21) bond length is 0.93 Å. In the fifteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(22) atom. The C(36)-C(37) bond length is 1.37 Å. The C(36)-H(22) bond length is 0.93 Å. In the sixteenth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.44 Å. The C(37)-C(40) bond length is 1.48 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(23) atom. The C(38)-H(23) bond length is 0.93 Å. In the eighteenth C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(24) atom. The C(39)-H(24) bond length is 0.93 Å. In the nineteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(8), and one O(9) atom. The C(40)-O(8) bond length is 1.30 Å. The C(40)-O(9) bond length is 1.31 Å. There are eleven inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(35) atom. In the second H site, H(22) is bonded in a single-bond geometry to one C(36) atom. In the third H site, H(23) is bonded in a single-bond geometry to one C(38) atom. In the fourth H site, H(24) is bonded in a single-bond geometry to one C(39) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(33) atom. There are five inequivalent O sites. In the first O site, O(10) is bonded in a tetrahedral geometry to one Zn(4) and three equivalent Zn(3) atoms. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(21) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(21) atom. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(40) atom. In the fifth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(40) atom. In the Zn4C57H33O13 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.86 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(5) and three equivalent O(4) atoms to form corner-sharing ZnO4 trigonal pyramids. The Zn(2)-O(5) bond length is 1.97 Å. All Zn(2)-O(4) bond lengths are 1.97 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(1)-C(3) bond length is 1.56 Å. The C(1)-O(1) bond length is 1.32 Å. The C(1)-O(4) bond length is 1.20 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(2)-C(4) bond length is 1.55 Å. The C(2)-O(2) bond length is 1.22 Å. The C(2)-O(3) bond length is 1.28 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.29 Å. The C(3)-C(6) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.37 Å. The C(4)-C(8) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(4) atom. The C(8)-C(12) bond length is 1.34 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(9)-C(13) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(13), one C(6), and one H(6) atom. The C(10)-C(13) bond length is 1.43 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(11)-C(14) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(14), one C(8), and one H(8) atom. The C(12)-C(14) bond length is 1.32 Å. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(9) atom. The C(13)-C(15) bond length is 1.45 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(16) atom. The C(14)-C(16) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(18) atom. The C(15)-C(17) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.41 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(19) atom. The C(16)-C(18) bond length is 1.42 Å. The C(16)-C(19) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(15), one C(16), and one H(10) atom. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(19)-H(11) bond length is 0.93 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a tetrahedral geometry to one Zn(2) and three equivalent Zn(1) atoms. Linkers: 36 [O]C(=O)c1ccc(-c2cccc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 12 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 11.86 A, density 0.65 g/cm3, surface area 4457.42 m2/g, accessible volume 1.19 cm3/g

PICTIG_clean

Zn3H16(C2O)16 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Zn3H16(C2O)16 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.98 Å. The Zn(1)-O(6) bond length is 1.99 Å. The Zn(1)-O(7) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing ZnO6 octahedra. Both Zn(2)-O(2) bond lengths are 2.04 Å. Both Zn(2)-O(3) bond lengths are 2.04 Å. Both Zn(2)-O(6) bond lengths are 2.25 Å. There are sixteen inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(4)-C(11) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.49 Å. The C(4)-C(9) bond length is 1.37 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(8) atom. The C(3)-C(13) bond length is 1.50 Å. The C(3)-C(8) bond length is 1.40 Å. In the fifth C site, C(1) is bonded in a bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(1)-C(14) bond length is 1.49 Å. The C(1)-O(7) bond length is 1.25 Å. The C(1)-O(8) bond length is 1.23 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(5) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.26 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(4) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the ninth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(5) atom. The C(6)-C(10) bond length is 1.50 Å. The C(6)-C(12) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.26 Å. The C(10)-O(2) bond length is 1.25 Å. In the eleventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(3), one O(4), and one O(6) atom. The C(13)-O(4) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.30 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.36 Å. In the thirteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(6) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(7) atom. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(10) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(10) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one C(13) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(13) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(1) atom. Linkers: 9 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. RCSR code: bcg. The MOF has largest included sphere 7.18 A, density 0.96 g/cm3, surface area 4108.33 m2/g, accessible volume 0.72 cm3/g

WARJAC_clean

Ni3C8(N3O4)2 crystallizes in the trigonal P3_121 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a T-shaped geometry to one N(2), one N(3), and one O(1) atom. The Ni(1)-N(2) bond length is 2.05 Å. The Ni(1)-N(3) bond length is 2.07 Å. The Ni(1)-O(1) bond length is 2.15 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Ni(2)-N(1) bond lengths are 2.00 Å. Both Ni(2)-O(1) bond lengths are 2.09 Å. Both Ni(2)-O(2) bond lengths are 2.11 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(3) atom. The C(1)-N(2) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.34 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(4), one N(1), and one N(2) atom. The C(2)-C(4) bond length is 1.50 Å. The C(2)-N(1) bond length is 1.31 Å. The C(2)-N(2) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(3)-O(1) bond length is 1.29 Å. The C(3)-O(3) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(4) atom. The C(4)-O(2) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.24 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ni(2), one C(2), and one N(3) atom. The N(1)-N(3) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ni(1), one C(1), and one N(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 5 [O]C(=O)C1=NC(C([O])=O)=N[N]1 ,1 [O]C(=O)C1=NN=C(C([O])=O)[N]1. Metal clusters: 9 [Ni]. The MOF has largest included sphere 6.28 A, density 1.20 g/cm3, surface area 3093.92 m2/g, accessible volume 0.52 cm3/g

COSMII_clean

InC12H6(NO2)2 crystallizes in the trigonal R3c space group. In(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one O(3), and one O(4) atom. The In(1)-N(1) bond length is 2.28 Å. The In(1)-N(2) bond length is 2.28 Å. The In(1)-O(3) bond length is 2.10 Å. The In(1)-O(4) bond length is 2.10 Å. There are twelve inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(3) atom. The C(3)-C(6) bond length is 1.48 Å. The C(3)-O(1) bond length is 1.20 Å. The C(3)-O(3) bond length is 1.27 Å. In the second C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(2) atom. The C(4)-C(9) bond length is 1.36 Å. The C(4)-N(1) bond length is 1.32 Å. The C(4)-H(2) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(2), one C(8), and one H(3) atom. The C(5)-C(2) bond length is 1.37 Å. The C(5)-C(8) bond length is 1.36 Å. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(8) atom. The C(6)-C(11) bond length is 1.37 Å. The C(6)-C(8) bond length is 1.37 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one H(6) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.36 Å. The C(7)-H(6) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(1) atom. The C(8)-H(1) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(7) atom. The C(9)-C(1) bond length is 1.51 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one N(1) atom. The C(10)-C(12) bond length is 1.37 Å. The C(10)-N(1) bond length is 1.32 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(2), and one H(5) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(5) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(10), one C(7), and one H(4) atom. The C(12)-H(4) bond length is 0.93 Å. In the eleventh C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(2), and one O(4) atom. The C(1)-O(2) bond length is 1.21 Å. The C(1)-O(4) bond length is 1.25 Å. In the twelfth C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one N(2) atom. The C(2)-N(2) bond length is 1.32 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one In(1), one C(10), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one In(1), one C(11), and one C(2) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one In(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH][C]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]=C/[C]=N\C=[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]C=[C].[C]N=[C].[C]N=[C].[C]N=[C].[C][C]=[C].[C][C]=[N].[C][C]=[N].[C][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][In].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][In].[O][In].[O][In].[O][In].[O][In].[O][In][O].[O][In][O].[O][In][O].[c]1[c]n[c][c]c1. Metal clusters: 2 O=[C]O[In]O[C]=O. The MOF has largest included sphere 8.76 A, density 0.88 g/cm3, surface area 3514.47 m2/g, accessible volume 0.78 cm3/g

OKIYAJ01_clean

CdH32(C11N3)4(CH)4 is Indium-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four CdH32(C11N3)4 clusters. In each CdH32(C11N3)4 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(6) atoms. Both Cd(1)-N(1) bond lengths are 2.37 Å. Both Cd(1)-N(2) bond lengths are 2.32 Å. Both Cd(1)-N(6) bond lengths are 2.43 Å. There are twenty-two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.50 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.38 Å. The C(6)-C(7) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(5) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.46 Å. The C(8)-C(9) bond length is 1.39 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(9)-H(6) bond length is 0.95 Å. In the eighth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(11)-H(8) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(4) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-N(4) bond length is 1.35 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(13)-C(14) bond length is 1.47 Å. The C(13)-N(3) bond length is 1.30 Å. The C(13)-N(4) bond length is 1.37 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.38 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-H(11) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(20) bond length is 1.49 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-C(24) bond length is 1.40 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.95 Å. In the nineteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(14) atom. The C(22)-N(6) bond length is 1.33 Å. The C(22)-H(14) bond length is 0.95 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(15) atom. The C(23)-N(6) bond length is 1.35 Å. The C(23)-H(15) bond length is 0.95 Å. In the twenty-first C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. In the twenty-second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cd(1), one C(12), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(13) and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(5) atom. The N(4)-N(5) bond length is 1.40 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4), one H(17), and one H(18) atom. The N(5)-H(17) bond length is 0.91 Å. The N(5)-H(18) bond length is 0.91 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(22), and one C(23) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one N(5) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. Linkers: 8 Nn1c(-c2cccc(-c3ccncc3)c2)nnc1-c1cccc(-c2ccncc2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.19 A, density 1.08 g/cm3, surface area 4782.53 m2/g, accessible volume 0.41 cm3/g

CIRTUU_clean

Cu2C29NH13O9 crystallizes in the tetragonal P4/mnc space group. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(9) atom. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(5) bond length is 1.95 Å. The Cu(1)-O(7) bond length is 1.94 Å. The Cu(1)-O(9) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. The Cu(2)-O(10) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.95 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(8) bond length is 1.96 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to two equivalent O(12) and two equivalent O(4) atoms. Both Cu(3)-O(12) bond lengths are 1.96 Å. Both Cu(3)-O(4) bond lengths are 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(11) and two equivalent O(3) atoms. Both Cu(4)-O(11) bond lengths are 1.97 Å. Both Cu(4)-O(3) bond lengths are 1.95 Å. There are forty-four inequivalent C sites. In the first C site, C(44) is bonded in a single-bond geometry to two equivalent C(40) and one O(14) atom. Both C(44)-C(40) bond lengths are 1.41 Å. The C(44)-O(14) bond length is 1.26 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(2) bond length is 0.95 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.50 Å. In the sixth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.95 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-C(9) bond length is 1.53 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the ninth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.28 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(6) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(14) bond length is 1.40 Å. In the eleventh C site, C(10) is bonded in a 3-coordinate geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.95 Å. In the twelfth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(6) bond length is 0.95 Å. In the thirteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one N(1) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-N(1) bond length is 1.36 Å. In the fourteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(15) bond length is 1.44 Å. In the fifteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) bond length is 0.95 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13), one C(16), and one O(13) atom. The C(15)-C(16) bond length is 1.48 Å. The C(15)-O(13) bond length is 1.21 Å. In the seventeenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(21) bond length is 1.38 Å. In the eighteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one N(1) atom. The C(17)-C(18) bond length is 1.44 Å. The C(17)-N(1) bond length is 1.34 Å. In the nineteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(8) atom. The C(18)-C(19) bond length is 1.33 Å. The C(18)-H(8) bond length is 0.95 Å. In the twentieth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(9) atom. The C(19)-C(20) bond length is 1.43 Å. The C(19)-H(9) bond length is 0.95 Å. In the twenty-first C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-C(22) bond length is 1.47 Å. In the twenty-second C site, C(21) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one H(10) atom. The C(21)-H(10) bond length is 0.95 Å. In the twenty-third C site, C(22) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-C(27) bond length is 1.41 Å. In the twenty-fourth C site, C(23) is bonded in a single-bond geometry to one C(22), one C(24), and one H(11) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(11) bond length is 0.95 Å. In the twenty-fifth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(28) bond length is 1.49 Å. In the twenty-sixth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(12) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(12) bond length is 0.95 Å. In the twenty-seventh C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(29) bond length is 1.51 Å. In the twenty-eighth C site, C(27) is bonded in a single-bond geometry to one C(22), one C(26), and one H(13) atom. The C(27)-H(13) bond length is 0.95 Å. In the twenty-ninth C site, C(28) is bonded in a bent 120 degrees geometry to one C(24), one O(7), and one O(8) atom. The C(28)-O(7) bond length is 1.27 Å. The C(28)-O(8) bond length is 1.26 Å. In the thirtieth C site, C(29) is bonded in a bent 120 degrees geometry to one C(26), one O(5), and one O(6) atom. The C(29)-O(5) bond length is 1.25 Å. The C(29)-O(6) bond length is 1.27 Å. In the thirty-first C site, C(30) is bonded in a bent 120 degrees geometry to one C(36), one O(10), and one O(9) atom. The C(30)-C(36) bond length is 1.52 Å. The C(30)-O(10) bond length is 1.25 Å. The C(30)-O(9) bond length is 1.26 Å. In the thirty-second C site, C(31) is bonded in a distorted single-bond geometry to one C(32), one C(36), and one H(14) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-C(36) bond length is 1.39 Å. The C(31)-H(14) bond length is 0.95 Å. In the thirty-third C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(37) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(37) bond length is 1.51 Å. In the thirty-fourth C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(15) atom. The C(33)-C(34) bond length is 1.40 Å. The C(33)-H(15) bond length is 0.95 Å. In the thirty-fifth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(38) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-C(38) bond length is 1.48 Å. In the thirty-sixth C site, C(35) is bonded in a distorted single-bond geometry to one C(34), one C(36), and one H(16) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-H(16) bond length is 0.95 Å. In the thirty-seventh C site, C(36) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(35) atom. In the thirty-eighth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(11), and one O(12) atom. The C(37)-O(11) bond length is 1.24 Å. The C(37)-O(12) bond length is 1.29 Å. In the thirty-ninth C site, C(38) is bonded in a trigonal planar geometry to one C(34), one C(39), and one C(43) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-C(43) bond length is 1.37 Å. In the fortieth C site, C(39) is bonded in a 3-coordinate geometry to one C(38), one C(40), and one H(17) atom. The C(39)-C(40) bond length is 1.43 Å. The C(39)-H(17) bond length is 0.95 Å. In the forty-first C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(44) atom. The C(40)-C(41) bond length is 1.38 Å. In the forty-second C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one N(2) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-N(2) bond length is 1.34 Å. In the forty-third C site, C(42) is bonded in a distorted trigonal planar geometry to one C(41), one C(43), and one H(18) atom. The C(42)-C(43) bond length is 1.43 Å. The C(42)-H(18) bond length is 0.95 Å. In the forty-fourth C site, C(43) is bonded in a distorted single-bond geometry to one C(38), one C(42), and one H(19) atom. The C(43)-H(19) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(12), one C(17), and one H(1) atom. The N(1)-H(1) bond length is 0.88 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to two equivalent C(41) and one H(20) atom. The N(2)-H(20) bond length is 0.88 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(39) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(42) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(43) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one N(2) atom. There are fourteen inequivalent O sites. In the first O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(29) atom. In the second O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(28) atom. In the third O site, O(8) is bonded in a distorted single-bond geometry to one Cu(2) and one C(28) atom. In the fourth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(30) atom. In the fifth O site, O(10) is bonded in a distorted single-bond geometry to one Cu(2) and one C(30) atom. In the sixth O site, O(11) is bonded in a distorted single-bond geometry to one Cu(4) and one C(37) atom. In the seventh O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(37) atom. In the eighth O site, O(13) is bonded in a single-bond geometry to one C(15) atom. In the ninth O site, O(14) is bonded in a single-bond geometry to one C(44) atom. In the tenth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the eleventh O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the twelfth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(8) atom. In the thirteenth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(8) atom. In the fourteenth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(1) and one C(29) atom. Linkers: 25 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc3[nH]c4ccc(-c5cc(C([O])=O)cc(C([O])=O)c5)cc4c(=O)c3c2)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 15.60 A, density 0.58 g/cm3, surface area 3928.71 m2/g, accessible volume 1.27 cm3/g

YUZRAO_clean

Co3C44H26(NO3)4Co3C38H24(NO3)4(CH3)4(C3H2)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules; two 2,3-dimethyl-1,3-butadiene molecules; one Co3C38H24(NO3)4 cluster; and one Co3C44H26(NO3)4 cluster. In the Co3C38H24(NO3)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(2) is bonded to one N(3), one N(4), one O(11), one O(3), one O(7), and one O(8) atom to form edge-sharing CoN2O4 octahedra. The Co(2)-N(3) bond length is 2.11 Å. The Co(2)-N(4) bond length is 2.15 Å. The Co(2)-O(11) bond length is 2.09 Å. The Co(2)-O(3) bond length is 2.03 Å. The Co(2)-O(7) bond length is 2.19 Å. The Co(2)-O(8) bond length is 2.20 Å. In the second Co site, Co(4) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(7) atoms to form edge-sharing CoO6 octahedra. Both Co(4)-O(11) bond lengths are 2.11 Å. Both Co(4)-O(4) bond lengths are 2.02 Å. Both Co(4)-O(7) bond lengths are 2.13 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(1)-N(4) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one N(4), and one H(4) atom. The C(5)-N(4) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(20) atom. The C(25)-N(3) bond length is 1.34 Å. The C(25)-H(20) bond length is 0.93 Å. In the tenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21) atom. The C(26)-N(3) bond length is 1.34 Å. The C(26)-H(21) bond length is 0.93 Å. In the eleventh C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(24,25) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(24,25) bond length is 0.93 Å. In the twelfth C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(35) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-C(35) bond length is 1.50 Å. In the thirteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(24,25) atom. The C(33)-H(24,25) bond length is 0.93 Å. In the fourteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(3), and one O(4) atom. The C(35)-O(3) bond length is 1.26 Å. The C(35)-O(4) bond length is 1.26 Å. In the fifteenth C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(30) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(30) bond length is 0.93 Å. In the sixteenth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(47) bond length is 1.50 Å. In the seventeenth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(31) atom. The C(45)-H(31) bond length is 0.93 Å. In the eighteenth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(7), and one O(8) atom. The C(47)-O(7) bond length is 1.29 Å. The C(47)-O(8) bond length is 1.25 Å. In the nineteenth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(48)-O(11) bond length is 1.30 Å. The C(48)-O(12) bond length is 1.23 Å. There are two inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(25), and one C(26) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(1), and one C(5) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(24,25) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(30) is bonded in a single-bond geometry to one C(43) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one C(45) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one C(35) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(35) atom. In the third O site, O(7) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one C(47) atom. In the fourth O site, O(8) is bonded in an L-shaped geometry to one Co(2) and one C(47) atom. In the fifth O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one C(48) atom. In the sixth O site, O(12) is bonded in a single-bond geometry to one C(48) atom. In the Co3C44H26(NO3)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(2), one O(1), one O(10), one O(2), and one O(6) atom to form distorted corner-sharing CoNO4 square pyramids. The corner-sharing octahedral tilt angles are 68°. The Co(1)-N(2) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.11 Å. The Co(1)-O(10) bond length is 2.02 Å. The Co(1)-O(2) bond length is 2.30 Å. The Co(1)-O(6) bond length is 2.03 Å. In the second Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form corner-sharing CoO6 octahedra. Both Co(3)-O(1) bond lengths are 2.18 Å. Both Co(3)-O(5) bond lengths are 2.03 Å. Both Co(3)-O(9) bond lengths are 2.11 Å. There are twenty-two inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6,7) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6,7) bond length is 0.93 Å. In the second C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.48 Å. In the third C site, C(10) is bonded in a single-bond geometry to one C(9) and one H(6,7) atom. The C(10)-H(6,7) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(16), one C(9), and one N(1) atom. The C(12)-C(16) bond length is 1.36 Å. The C(12)-N(1) bond length is 1.39 Å. In the fifth C site, C(13) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(9,10) atoms. The C(13)-N(1) bond length is 1.47 Å. Both C(13)-H(9,10) bond lengths are 0.97 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(14) atom. The C(15)-N(1) bond length is 1.34 Å. The C(15)-N(2) bond length is 1.32 Å. The C(15)-H(14) bond length is 0.93 Å. In the seventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one C(17), and one N(2) atom. The C(16)-C(17) bond length is 1.47 Å. The C(16)-N(2) bond length is 1.39 Å. In the eighth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(22) bond length is 1.41 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(18)-H(15) bond length is 0.93 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(18) atom. The C(22)-H(18) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(1), and one O(2) atom. The C(28)-C(29) bond length is 1.47 Å. The C(28)-O(1) bond length is 1.30 Å. The C(28)-O(2) bond length is 1.26 Å. In the twelfth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(34) bond length is 1.38 Å. In the thirteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(23) atom. The C(30)-H(23) bond length is 0.93 Å. In the fourteenth C site, C(34) is bonded in a distorted single-bond geometry to one C(29) and one H(26) atom. The C(34)-H(26) bond length is 0.93 Å. In the fifteenth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(10), and one O(9) atom. The C(36)-C(37) bond length is 1.52 Å. The C(36)-O(10) bond length is 1.26 Å. The C(36)-O(9) bond length is 1.26 Å. In the sixteenth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(39) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(39) bond length is 1.39 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(27) atom. The C(38)-H(27) bond length is 0.93 Å. In the eighteenth C site, C(39) is bonded in a distorted single-bond geometry to one C(37) and one H(28) atom. The C(39)-H(28) bond length is 0.93 Å. In the nineteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(5), and one O(6) atom. The C(40)-C(41) bond length is 1.51 Å. The C(40)-O(5) bond length is 1.26 Å. The C(40)-O(6) bond length is 1.27 Å. In the twentieth C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(46) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-C(46) bond length is 1.39 Å. In the twenty-first C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(29) atom. The C(42)-H(29) bond length is 0.93 Å. In the twenty-second C site, C(46) is bonded in a distorted single-bond geometry to one C(41) and one H(32) atom. The C(46)-H(32) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(15) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(15), and one C(16) atom. There are eleven inequivalent H sites. In the first H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(9,10) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(30) atom. In the seventh H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the eighth H site, H(27) is bonded in a single-bond geometry to one C(38) atom. In the ninth H site, H(28) is bonded in a single-bond geometry to one C(39) atom. In the tenth H site, H(29) is bonded in a single-bond geometry to one C(42) atom. In the eleventh H site, H(32) is bonded in a single-bond geometry to one C(46) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one C(28) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1) and one C(28) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Co(3) and one C(40) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(40) atom. In the fifth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(36) atom. In the sixth O site, O(10) is bonded in a 2-coordinate geometry to one Co(1) and one C(36) atom. Linkers: 2 CCn1cnc(-c2ccc(-c3ccncc3)cc2)c1-c1ccc(-c2ccncc2)cc1 ,5 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Co]2(O1)O[C]O[Co]1(O[C]O2)O[C]O[Co]2(O[C]O2)O[C]O1 ,3 [Co]. The MOF has largest included sphere 7.04 A, density 1.12 g/cm3, surface area 4121.44 m2/g, accessible volume 0.38 cm3/g

EKOPEA_clean

CaCdH6(C7O4)2(CH)2 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of eight 02329_fluka molecules inside a CaCdH6(C7O4)2 framework. In the CaCdH6(C7O4)2 framework, Ca(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Ca(1)-O(1) bond length is 2.35 Å. The Ca(1)-O(4) bond length is 2.33 Å. The Ca(1)-O(5) bond length is 2.33 Å. The Ca(1)-O(8) bond length is 2.29 Å. Cd(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Cd(1)-O(1) bond length is 2.39 Å. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.49 Å. The Cd(1)-O(4) bond length is 2.40 Å. The Cd(1)-O(5) bond length is 2.46 Å. The Cd(1)-O(6) bond length is 2.28 Å. The Cd(1)-O(7) bond length is 2.19 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(2)-C(7) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.23 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.38 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(9)-C(11) bond length is 1.49 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.24 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(10)-C(15) bond length is 1.50 Å. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.24 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(9) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(16) bond length is 1.40 Å. In the eleventh C site, C(12) is bonded in a single-bond geometry to one C(11) and one H(5) atom. The C(12)-H(5) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(7) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(16) atom. The C(15)-C(16) bond length is 1.38 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ca(1), one Cd(1), and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cd(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Cd(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Cd(1), and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(10) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [Ca] ,4 [Cd]. The MOF has largest included sphere 5.54 A, density 1.21 g/cm3, surface area 3694.35 m2/g, accessible volume 0.41 cm3/g

YOGKOW_clean

ZnC13H5O4(CH)2 crystallizes in the trigonal R-3m space group. The structure consists of thirty-six 02329_fluka molecules inside a ZnC13H5O4 framework. In the ZnC13H5O4 framework, Zn(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(1)-O(1) bond lengths are 2.02 Å. Both Zn(1)-O(2) bond lengths are 2.01 Å. There are nine inequivalent C sites. In the first C site, C(8) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(2) atoms. The C(8)-C(9) bond length is 1.48 Å. Both C(8)-C(2) bond lengths are 1.40 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(7) bond length is 1.38 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(8), and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.25 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(9) atom. The C(4)-C(4) bond length is 1.43 Å. The C(4)-C(5) bond length is 1.45 Å. The C(4)-C(9) bond length is 1.39 Å. In the sixth C site, C(5) is bonded in a single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(4) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.45 Å. The C(4)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(4) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(3) atom. Linkers: 9 [O]C(=O)c1cc(C([O])=O)cc(-c2c3ccccc3c(-c3cc(C([O])=O)cc(C([O])=O)c3)c3ccccc23)c1. Metal clusters: 9 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 10.83 A, density 0.93 g/cm3, surface area 4002.84 m2/g, accessible volume 0.69 cm3/g

CUWNOZ_clean

Co3C28NH17O13(CH)8(C2O)2C4H2O is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, four 2-methoxypropene molecules, eight dimethyl ether molecules, and two Co3C28NH17O13 clusters. In each Co3C28NH17O13 cluster, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one O(14), one O(16), one O(2), one O(6), and one O(9) atom to form CoNO5 octahedra that share a cornercorner with one Co(3)O6 octahedra and a cornercorner with one Co(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. The Co(1)-N(1) bond length is 2.13 Å. The Co(1)-O(14) bond length is 2.08 Å. The Co(1)-O(16) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.10 Å. The Co(1)-O(6) bond length is 2.12 Å. The Co(1)-O(9) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(1), one O(12), one O(16), one O(4), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share a cornercorner with one Co(1)NO5 octahedra and a cornercorner with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-74°. The Co(2)-O(1) bond length is 2.10 Å. The Co(2)-O(12) bond length is 2.03 Å. The Co(2)-O(16) bond length is 1.99 Å. The Co(2)-O(4) bond length is 2.12 Å. The Co(2)-O(7) bond length is 2.03 Å. In the third Co site, Co(3) is bonded to one O(10), one O(11), one O(15), one O(16), and two equivalent O(5) atoms to form CoO6 octahedra that share a cornercorner with one Co(1)NO5 octahedra, a cornercorner with one Co(2)O5 trigonal bipyramid, and an edgeedge with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. The Co(3)-O(10) bond length is 2.04 Å. The Co(3)-O(11) bond length is 2.07 Å. The Co(3)-O(15) bond length is 2.08 Å. The Co(3)-O(16) bond length is 2.03 Å. There is one shorter (2.19 Å) and one longer (2.25 Å) Co(3)-O(5) bond length. There are twenty-eight inequivalent C sites. In the first C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(6) bond length is 0.95 Å. In the second C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.50 Å. In the third C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the fourth C site, C(15) is bonded in a bent 120 degrees geometry to one C(16), one O(6), and one O(7) atom. The C(15)-C(16) bond length is 1.49 Å. The C(15)-O(6) bond length is 1.24 Å. The C(15)-O(7) bond length is 1.27 Å. In the fifth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(21) bond length is 1.38 Å. In the sixth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(9) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.95 Å. In the seventh C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(18)-H(10) bond length is 0.95 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(4), and one O(5) atom. The C(14)-O(4) bond length is 1.23 Å. The C(14)-O(5) bond length is 1.28 Å. In the ninth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(11) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(11) bond length is 0.95 Å. In the tenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one H(12) atom. The C(21)-H(12) bond length is 0.95 Å. In the eleventh C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(14) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(14) bond length is 0.95 Å. In the twelfth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-C(28) bond length is 1.53 Å. In the thirteenth C site, C(29) is bonded in a bent 120 degrees geometry to one C(30), one O(11), and one O(12) atom. The C(29)-C(30) bond length is 1.51 Å. The C(29)-O(11) bond length is 1.27 Å. The C(29)-O(12) bond length is 1.26 Å. In the fourteenth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-C(35) bond length is 1.38 Å. In the fifteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(17) atom. The C(31)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(30) and one H(20) atom. The C(35)-H(20) bond length is 0.95 Å. In the seventeenth C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(22) atom. The C(38)-C(39) bond length is 1.37 Å. The C(38)-H(22) bond length is 0.95 Å. In the eighteenth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(42) bond length is 1.51 Å. In the nineteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(23) atom. The C(40)-H(23) bond length is 0.95 Å. In the twentieth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(14), and one O(15) atom. The C(42)-O(14) bond length is 1.24 Å. The C(42)-O(15) bond length is 1.26 Å. In the twenty-first C site, C(43) is bonded in a 2-coordinate geometry to one N(1) and one H(25) atom. The C(43)-N(1) bond length is 1.33 Å. The C(43)-H(25) bond length is 0.79 Å. In the twenty-second C site, C(44) is bonded in a 2-coordinate geometry to one N(1) and one H(26) atom. The C(44)-N(1) bond length is 1.34 Å. The C(44)-H(26) bond length is 0.94 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.95 Å. In the twenty-fourth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(28)-O(10) bond length is 1.25 Å. The C(28)-O(9) bond length is 1.25 Å. In the twenty-fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the twenty-sixth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.39 Å. In the twenty-seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the twenty-eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Co(1), one C(43), and one C(44) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(35) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(40) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(43) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(44) atom. In the seventeenth H site, H(27) is bonded in a single-bond geometry to one O(16) atom. The H(27)-O(16) bond length is 0.76 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(14) atom. In the fourth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Co(3) and one C(14) atom. In the fifth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(1) and one C(15) atom. In the sixth O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one C(15) atom. In the seventh O site, O(9) is bonded in a bent 120 degrees geometry to one Co(1) and one C(28) atom. In the eighth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(3) and one C(28) atom. In the ninth O site, O(11) is bonded in a 2-coordinate geometry to one Co(3) and one C(29) atom. In the tenth O site, O(12) is bonded in a water-like geometry to one Co(2) and one C(29) atom. In the eleventh O site, O(14) is bonded in a bent 120 degrees geometry to one Co(1) and one C(42) atom. In the twelfth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(42) atom. In the thirteenth O site, O(16) is bonded in a single-bond geometry to one Co(1), one Co(2), one Co(3), and one H(27) atom. Linkers: 12 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1 ,1 c1cnccn1. Metal clusters: 1 O[Co]123O[C]O[Co]4(O[C]O[Co](O[C]O4)(O[C]O1)O[C]O[Co]14(O)O[C]O[Co]5(O[C]O[Co](O[C]O5)(O[C]O1)O[C]O2)O[C]O4)O[C]O3 ,6 [Co]. The MOF has largest included sphere 5.63 A, density 1.09 g/cm3, surface area 4026.01 m2/g, accessible volume 0.40 cm3/g

KINQAB_clean

NiC19H15(N3O)2(CH)2(CH2)4C7NH4 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, sixteen 02329_fluka molecules, four schembl5425382 molecules, and four NiC19H15(N3O)2 clusters. In each NiC19H15(N3O)2 cluster, Ni(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(3), one N(5), one O(1), and one O(2) atom. The Ni(1)-N(1) bond length is 2.03 Å. The Ni(1)-N(3) bond length is 2.08 Å. The Ni(1)-N(5) bond length is 2.08 Å. The Ni(1)-O(1) bond length is 2.19 Å. The Ni(1)-O(2) bond length is 2.14 Å. There are nineteen inequivalent C sites. In the first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(10)-O(1) bond length is 1.24 Å. The C(10)-O(2) bond length is 1.25 Å. In the second C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one N(2) atom. The C(11)-C(12) bond length is 1.41 Å. The C(11)-C(16) bond length is 1.37 Å. The C(11)-N(2) bond length is 1.42 Å. In the third C site, C(9) is bonded in a distorted trigonal planar geometry to one C(8), one N(5), and one H(9) atom. The C(9)-C(8) bond length is 1.34 Å. The C(9)-N(5) bond length is 1.38 Å. The C(9)-H(9) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(6) atom. The C(20)-C(19) bond length is 1.39 Å. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(6) bond length is 1.44 Å. In the fifth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(13) atom. The C(16)-H(13) bond length is 0.93 Å. In the sixth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(15,16) atom. The C(19)-H(15,16) bond length is 0.93 Å. In the seventh C site, C(21) is bonded in a single-bond geometry to one C(20) and one H(15,16) atom. The C(21)-H(15,16) bond length is 0.93 Å. In the eighth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one N(4) atom. The C(26)-C(25) bond length is 1.36 Å. The C(26)-C(27) bond length is 1.42 Å. The C(26)-N(4) bond length is 1.42 Å. In the ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(19) atom. The C(25)-H(19) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(20) atom. The C(27)-H(20) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(12)-H(10) bond length is 0.93 Å. In the twelfth C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-C(1) bond length is 1.32 Å. The C(2)-N(2) bond length is 1.41 Å. The C(2)-H(2) bond length is 0.93 Å. In the thirteenth C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one N(4), and one H(5) atom. The C(5)-C(4) bond length is 1.37 Å. The C(5)-N(4) bond length is 1.35 Å. The C(5)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifteenth C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.31 Å. The C(3)-N(2) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(4) is bonded in a 3-coordinate geometry to one C(5), one N(3), and one H(4) atom. The C(4)-N(3) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.93 Å. In the seventeenth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(6)-N(3) bond length is 1.28 Å. The C(6)-N(4) bond length is 1.36 Å. The C(6)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(7) atom. The C(7)-N(5) bond length is 1.34 Å. The C(7)-N(6) bond length is 1.33 Å. The C(7)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(6), and one H(8) atom. The C(8)-N(6) bond length is 1.35 Å. The C(8)-H(8) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(6) is bonded in a trigonal planar geometry to one C(20), one C(7), and one C(8) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(4), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(26), one C(5), and one C(6) atom. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(3) atom. In the sixth N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(7), and one C(9) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(15,16) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ni(1) and one C(10) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ni(1) and one C(10) atom. Linkers: 1 [O]C(=O)CCCCCCCCC([O])=O. Metal clusters: 2 [Ni]. The MOF has largest included sphere 5.08 A, density 1.13 g/cm3, surface area 5154.23 m2/g, accessible volume 0.39 cm3/g

YULBAJ_clean

AlPO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Fddd space group. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.82 Å. Both Al(1)-O(2) bond lengths are 1.82 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra. Both P(1)-O(1) bond lengths are 1.52 Å. Both P(1)-O(2) bond lengths are 1.51 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Al]. The MOF has largest included sphere 4.78 A, density 1.51 g/cm3, surface area 2800.04 m2/g, accessible volume 0.34 cm3/g

UCOJED_clean

(ZnC4H4(NI)2)2ZnC16N5H10I2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight ZnC16N5H10I2 clusters, and sixteen ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.50 Å. The C(3)-C(4) bond length is 1.37 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(6) bond length is 0.95 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.51 Å. The C(8)-C(9) bond length is 1.36 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.95 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-H(10) bond length is 0.95 Å. In the eighth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.48 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.95 Å. In the tenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(6) atom. The C(16)-N(4) bond length is 1.34 Å. The C(16)-N(6) bond length is 1.32 Å. In the eleventh C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(5) atom. The C(17)-N(4) bond length is 1.32 Å. The C(17)-N(5) bond length is 1.33 Å. In the twelfth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.35 Å. The C(18)-N(6) bond length is 1.35 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(16) and one C(18) atom. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In each ZnC16N5H10I2 cluster, Zn(3) is bonded in a distorted tetrahedral geometry to one N(3), one N(7), one I(5), and one I(6) atom. The Zn(3)-N(3) bond length is 2.07 Å. The Zn(3)-N(7) bond length is 2.06 Å. The Zn(3)-I(5) bond length is 2.55 Å. The Zn(3)-I(6) bond length is 2.54 Å. There are sixteen inequivalent C sites. In the first C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(9) bond length is 0.95 Å. In the second C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(15)-N(3) bond length is 1.30 Å. The C(15)-H(12) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(7), and one H(13) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(7) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.95 Å. In the fourth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(14) bond length is 0.95 Å. In the fifth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(34) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(34) bond length is 1.51 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the seventh C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.32 Å. The C(23)-H(16) bond length is 0.95 Å. In the eighth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(18) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-H(18) bond length is 0.95 Å. In the ninth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(35) atom. The C(26)-C(27) bond length is 1.33 Å. The C(26)-C(35) bond length is 1.52 Å. In the tenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(19) atom. The C(27)-H(19) bond length is 0.95 Å. In the eleventh C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-H(22) bond length is 0.95 Å. In the twelfth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(36) bond length is 1.49 Å. In the thirteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(23) atom. The C(32)-H(23) bond length is 0.95 Å. In the fourteenth C site, C(34) is bonded in a trigonal planar geometry to one C(21), one N(10), and one N(12) atom. The C(34)-N(10) bond length is 1.32 Å. The C(34)-N(12) bond length is 1.30 Å. In the fifteenth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(26), one N(10), and one N(11) atom. The C(35)-N(10) bond length is 1.32 Å. The C(35)-N(11) bond length is 1.34 Å. In the sixteenth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(31), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.33 Å. The C(36)-N(12) bond length is 1.33 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(11), and one C(15) atom. In the second N site, N(7) is bonded in a trigonal planar geometry to one Zn(3), one C(19), and one C(23) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(34) and one C(35) atom. In the fourth N site, N(11) is bonded in a bent 120 degrees geometry to one C(35) and one C(36) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(34) and one C(36) atom. There are ten inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the tenth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. There are two inequivalent I sites. In the first I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(8), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(8) bond length is 2.05 Å. The Zn(1)-I(1) bond length is 2.57 Å. The Zn(1)-I(2) bond length is 2.58 Å. There are four inequivalent C sites. In the first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(24)-N(8) bond length is 1.30 Å. The C(24)-H(17) bond length is 0.95 Å. In the second C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(28)-N(8) bond length is 1.37 Å. The C(28)-H(20) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(24), and one C(28) atom. There are four inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(24) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.00 A, density 1.23 g/cm3, surface area 3312.48 m2/g, accessible volume 0.54 cm3/g

XAPGUQ_clean

Ag(C3N2)2 crystallizes in the orthorhombic Pnma space group. Ag(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ag(1)-N(1) bond lengths are 2.47 Å. Both Ag(1)-N(2) bond lengths are 2.40 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.45 Å. The C(2)-N(1) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted linear geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.12 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted linear geometry to one Ag(1) and one C(3) atom. Linkers: 5 N#Cc1[c]nc(C#N)[c]n1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 5.70 A, density 1.33 g/cm3, surface area 3625.63 m2/g, accessible volume 0.39 cm3/g

MEFJOY_clean

Zn9H18(C27O19)2 crystallizes in the cubic I23 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(3) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(6) bond length is 1.90 Å. The Zn(1)-O(7) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(2)-O(1) bond lengths are 2.00 Å. Both Zn(2)-O(2) bond lengths are 2.06 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.34 Å. The C(3)-C(8) bond length is 1.55 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.43 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.20 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.21 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.20 Å. The C(9)-O(6) bond length is 1.27 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal non-coplanar geometry to three equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. Linkers: 24 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 O=[C]O[Zn]1O[C]O[Zn@@]2(O[C]=O)O[C]O[Zn@@](O[C]=O)(O[C]O1)O2 ,6 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: idp. The MOF has largest included sphere 13.34 A, density 0.98 g/cm3, surface area 3479.54 m2/g, accessible volume 0.65 cm3/g

XUCSAR01_clean

YC7H2(NO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 7-coordinate geometry to one N(1), one N(4), one O(1), one O(11), one O(2), one O(3), and one O(5) atom. The Y(1)-N(1) bond length is 2.59 Å. The Y(1)-N(4) bond length is 2.61 Å. The Y(1)-O(1) bond length is 2.35 Å. The Y(1)-O(11) bond length is 2.41 Å. The Y(1)-O(2) bond length is 2.35 Å. The Y(1)-O(3) bond length is 2.38 Å. The Y(1)-O(5) bond length is 2.42 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one N(3), one N(6), one O(12), one O(17), one O(7), one O(8), and one O(9) atom. The Y(2)-N(3) bond length is 2.56 Å. The Y(2)-N(6) bond length is 2.61 Å. The Y(2)-O(12) bond length is 2.38 Å. The Y(2)-O(17) bond length is 2.40 Å. The Y(2)-O(7) bond length is 2.35 Å. The Y(2)-O(8) bond length is 2.34 Å. The Y(2)-O(9) bond length is 2.39 Å. In the third Y site, Y(3) is bonded in a 7-coordinate geometry to one N(2), one N(5), one O(10), one O(13), one O(15), one O(16), and one O(4) atom. The Y(3)-N(2) bond length is 2.62 Å. The Y(3)-N(5) bond length is 2.57 Å. The Y(3)-O(10) bond length is 2.42 Å. The Y(3)-O(13) bond length is 2.38 Å. The Y(3)-O(15) bond length is 2.35 Å. The Y(3)-O(16) bond length is 2.33 Å. The Y(3)-O(4) bond length is 2.43 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(6)-N(1) bond length is 1.35 Å. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.92 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(5) atom. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(5) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(12) bond length is 1.52 Å. The C(8)-N(3) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(8) atom. The C(9)-C(11) bond length is 1.53 Å. The C(9)-O(11) bond length is 1.24 Å. The C(9)-O(8) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(3) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(3) bond length is 0.87 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one N(4) atom. The C(11)-N(4) bond length is 1.35 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(14), and one O(7) atom. The C(12)-O(14) bond length is 1.23 Å. The C(12)-O(7) bond length is 1.28 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(13)-N(3) bond length is 1.33 Å. The C(13)-N(4) bond length is 1.32 Å. The C(13)-H(4) bond length is 0.87 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(9) atom. The C(14)-O(13) bond length is 1.24 Å. The C(14)-O(9) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(12) atom. The C(15)-O(10) bond length is 1.24 Å. The C(15)-O(12) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(5) atom. The C(16)-C(18) bond length is 1.40 Å. The C(16)-C(20) bond length is 1.49 Å. The C(16)-N(5) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(16), and one O(17) atom. The C(17)-C(19) bond length is 1.52 Å. The C(17)-O(16) bond length is 1.26 Å. The C(17)-O(17) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16), one C(19), and one H(5) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-H(5) bond length is 1.05 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(17), one C(18), and one N(6) atom. The C(19)-N(6) bond length is 1.35 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(15), and one O(18) atom. The C(20)-O(15) bond length is 1.27 Å. The C(20)-O(18) bond length is 1.26 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(6) atom. The C(21)-N(5) bond length is 1.34 Å. The C(21)-N(6) bond length is 1.31 Å. The C(21)-H(6) bond length is 0.94 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Y(1), one C(1), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Y(3), one C(4), and one C(6) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Y(2), one C(13), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Y(1), one C(11), and one C(13) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Y(3), one C(16), and one C(21) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Y(2), one C(19), and one C(21) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Y(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(12) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Y(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Y(3) and one C(15) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Y(1) and one C(9) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(15) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Y(3) and one C(14) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(12) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Y(3) and one C(20) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Y(3) and one C(17) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(17) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(20) atom. Linkers: 4 [O]C(=O)[C]1[CH]C(C([O])=O)=NC=N1 ,8 [O]C(=O)c1cc(C([O])=O)ncn1 ,5 [O]C(=O)C([O])=O. Metal clusters: 12 [Y]. The MOF has largest included sphere 4.10 A, density 1.66 g/cm3, surface area 2945.33 m2/g, accessible volume 0.24 cm3/g

MIMSIM_clean

Zn4C60N8H48O17 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(10), one O(2), one O(3), and one O(6) atom to form ZnNO4 square pyramids that share a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(2)H2N2 tetrahedra, and a cornercorner with one C(3)H2N2 tetrahedra. The Zn(1)-N(1) bond length is 2.07 Å. The Zn(1)-O(10) bond length is 2.06 Å. The Zn(1)-O(2) bond length is 2.03 Å. The Zn(1)-O(3) bond length is 2.03 Å. The Zn(1)-O(6) bond length is 2.06 Å. In the second Zn site, Zn(2) is bonded to one N(5), one O(1), one O(4), one O(5), and one O(9) atom to form ZnNO4 trigonal bipyramids that share a cornercorner with one C(7)H2N2 tetrahedra, a cornercorner with one C(8)H2N2 tetrahedra, and a cornercorner with one C(9)H2N2 tetrahedra. The Zn(2)-N(5) bond length is 2.07 Å. The Zn(2)-O(1) bond length is 2.07 Å. The Zn(2)-O(4) bond length is 2.04 Å. The Zn(2)-O(5) bond length is 2.02 Å. The Zn(2)-O(9) bond length is 2.01 Å. In the third Zn site, Zn(3) is bonded to one N(2), one O(12), one O(14), and one O(15) atom to form distorted ZnNO3 tetrahedra that share a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(4)H2N2 tetrahedra, and a cornercorner with one C(5)H2N2 tetrahedra. The Zn(3)-N(2) bond length is 2.10 Å. The Zn(3)-O(12) bond length is 1.94 Å. The Zn(3)-O(14) bond length is 1.96 Å. The Zn(3)-O(15) bond length is 1.94 Å. In the fourth Zn site, Zn(4) is bonded in a 6-coordinate geometry to one N(6), one O(13), one O(16), one O(17), one O(7), and one O(8) atom. The Zn(4)-N(6) bond length is 2.13 Å. The Zn(4)-O(13) bond length is 1.98 Å. The Zn(4)-O(16) bond length is 2.07 Å. The Zn(4)-O(17) bond length is 1.80 Å. The Zn(4)-O(7) bond length is 2.25 Å. The Zn(4)-O(8) bond length is 2.09 Å. There are sixty inequivalent C sites. In the first C site, C(1) is bonded to one N(1), one N(2), one H(1), and one H(2) atom to form CH2N2 tetrahedra that share a cornercorner with one Zn(1)NO4 square pyramid, a cornercorner with one Zn(3)NO3 tetrahedra, a cornercorner with one C(2)H2N2 tetrahedra, a cornercorner with one C(3)H2N2 tetrahedra, a cornercorner with one C(4)H2N2 tetrahedra, and a cornercorner with one C(5)H2N2 tetrahedra. The C(1)-N(1) bond length is 1.49 Å. The C(1)-N(2) bond length is 1.48 Å. The C(1)-H(1) bond length is 0.99 Å. The C(1)-H(2) bond length is 0.99 Å. In the second C site, C(2) is bonded to one N(1); one N(4); and two equivalent H(3,4) atoms to form CH2N2 tetrahedra that share a cornercorner with one Zn(1)NO4 square pyramid, a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(3)H2N2 tetrahedra, a cornercorner with one C(4)H2N2 tetrahedra, and a cornercorner with one C(6)H2N2 tetrahedra. The C(2)-N(1) bond length is 1.50 Å. The C(2)-N(4) bond length is 1.46 Å. Both C(2)-H(3,4) bond lengths are 0.99 Å. In the third C site, C(3) is bonded to one N(1); one N(3); and two equivalent H(5,6) atoms to form CH2N2 tetrahedra that share a cornercorner with one Zn(1)NO4 square pyramid, a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(2)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, and a cornercorner with one C(6)H2N2 tetrahedra. The C(3)-N(1) bond length is 1.50 Å. The C(3)-N(3) bond length is 1.46 Å. Both C(3)-H(5,6) bond lengths are 0.99 Å. In the fourth C site, C(4) is bonded to one N(2); one N(4); and two equivalent H(7,8) atoms to form CH2N2 tetrahedra that share a cornercorner with one Zn(3)NO3 tetrahedra, a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(2)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, and a cornercorner with one C(6)H2N2 tetrahedra. The C(4)-N(2) bond length is 1.51 Å. The C(4)-N(4) bond length is 1.45 Å. Both C(4)-H(7,8) bond lengths are 0.99 Å. In the fifth C site, C(5) is bonded to one N(2), one N(3), one H(10), and one H(9) atom to form CH2N2 tetrahedra that share a cornercorner with one Zn(3)NO3 tetrahedra, a cornercorner with one C(1)H2N2 tetrahedra, a cornercorner with one C(3)H2N2 tetrahedra, a cornercorner with one C(4)H2N2 tetrahedra, and a cornercorner with one C(6)H2N2 tetrahedra. The C(5)-N(2) bond length is 1.49 Å. The C(5)-N(3) bond length is 1.46 Å. The C(5)-H(10) bond length is 0.99 Å. The C(5)-H(9) bond length is 0.99 Å. In the sixth C site, C(6) is bonded to one N(3); one N(4); and two equivalent H(11,12) atoms to form corner-sharing CH2N2 tetrahedra. The C(6)-N(3) bond length is 1.48 Å. The C(6)-N(4) bond length is 1.47 Å. Both C(6)-H(11,12) bond lengths are 0.99 Å. In the seventh C site, C(7) is bonded to one N(5), one N(6), one H(13), and one H(14) atom to form CH2N2 tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(8)H2N2 tetrahedra, a cornercorner with one C(9)H2N2 tetrahedra, and a cornercorner with one Zn(2)NO4 trigonal bipyramid. The C(7)-N(5) bond length is 1.48 Å. The C(7)-N(6) bond length is 1.48 Å. The C(7)-H(13) bond length is 0.99 Å. The C(7)-H(14) bond length is 0.99 Å. In the eighth C site, C(8) is bonded to one N(5), one N(7), one H(15), and one H(16) atom to form CH2N2 tetrahedra that share a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)H2N2 tetrahedra, a cornercorner with one C(9)H2N2 tetrahedra, and a cornercorner with one Zn(2)NO4 trigonal bipyramid. The C(8)-N(5) bond length is 1.50 Å. The C(8)-N(7) bond length is 1.45 Å. The C(8)-H(15) bond length is 0.99 Å. The C(8)-H(16) bond length is 0.99 Å. In the ninth C site, C(9) is bonded to one N(5); one N(8); and two equivalent H(17,18) atoms to form CH2N2 tetrahedra that share a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(12)H2N2 tetrahedra, a cornercorner with one C(7)H2N2 tetrahedra, a cornercorner with one C(8)H2N2 tetrahedra, and a cornercorner with one Zn(2)NO4 trigonal bipyramid. The C(9)-N(5) bond length is 1.50 Å. The C(9)-N(8) bond length is 1.46 Å. Both C(9)-H(17,18) bond lengths are 0.99 Å. In the tenth C site, C(10) is bonded to one N(6), one N(7), one H(19), and one H(20) atom to form corner-sharing CH2N2 tetrahedra. The C(10)-N(6) bond length is 1.49 Å. The C(10)-N(7) bond length is 1.45 Å. The C(10)-H(19) bond length is 0.99 Å. The C(10)-H(20) bond length is 0.99 Å. In the eleventh C site, C(11) is bonded to one N(6); one N(8); and two equivalent H(21,22) atoms to form corner-sharing CH2N2 tetrahedra. The C(11)-N(6) bond length is 1.50 Å. The C(11)-N(8) bond length is 1.46 Å. Both C(11)-H(21,22) bond lengths are 0.99 Å. In the twelfth C site, C(12) is bonded to one N(7), one N(8), one H(23), and one H(24) atom to form corner-sharing CH2N2 tetrahedra. The C(12)-N(7) bond length is 1.48 Å. The C(12)-N(8) bond length is 1.47 Å. The C(12)-H(23) bond length is 0.99 Å. The C(12)-H(24) bond length is 0.99 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(23) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(23) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(25) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-H(25) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.42 Å. The C(16)-C(21) bond length is 1.42 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(26) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-H(26) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(27) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-H(27) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-C(24) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(19), one C(21), and one H(28) atom. The C(20)-C(21) bond length is 1.42 Å. The C(20)-H(28) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(22) atom. The C(21)-C(22) bond length is 1.41 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(29) atom. The C(22)-H(29) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(14) and one H(30) atom. The C(23)-H(30) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(24)-O(3) bond length is 1.26 Å. The C(24)-O(4) bond length is 1.26 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26), one O(5), and one O(6) atom. The C(25)-C(26) bond length is 1.49 Å. The C(25)-O(5) bond length is 1.27 Å. The C(25)-O(6) bond length is 1.27 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(35) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(35) bond length is 1.37 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(31) atom. The C(27)-C(28) bond length is 1.36 Å. The C(27)-H(31) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(32) atom. The C(28)-C(29) bond length is 1.42 Å. The C(28)-H(32) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.42 Å. The C(29)-C(34) bond length is 1.42 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(33) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-H(33) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(36) bond length is 1.51 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(34) atom. The C(32)-H(34) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a single-bond geometry to one C(34) and one H(35) atom. The C(33)-C(34) bond length is 1.42 Å. The C(33)-H(35) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(29), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.41 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(26), one C(34), and one H(36) atom. The C(35)-H(36) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a bent 120 degrees geometry to one C(31), one O(7), and one O(8) atom. The C(36)-O(7) bond length is 1.24 Å. The C(36)-O(8) bond length is 1.24 Å. In the thirty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(38), one O(10), and one O(9) atom. The C(37)-C(38) bond length is 1.51 Å. The C(37)-O(10) bond length is 1.26 Å. The C(37)-O(9) bond length is 1.26 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(47) atom. The C(38)-C(39) bond length is 1.37 Å. The C(38)-C(47) bond length is 1.41 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(37) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-H(37) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(45) atom. The C(40)-C(41) bond length is 1.42 Å. The C(40)-C(45) bond length is 1.43 Å. In the forty-first C site, C(41) is bonded in a single-bond geometry to one C(40) and one H(38) atom. The C(41)-H(38) bond length is 0.95 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one H(39) atom. The C(42)-C(43) bond length is 1.41 Å. The C(42)-H(39) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(48) atom. The C(43)-C(44) bond length is 1.37 Å. The C(43)-C(48) bond length is 1.51 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43), one C(45), and one H(40) atom. The C(44)-C(45) bond length is 1.43 Å. The C(44)-H(40) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(40), one C(44), and one C(46) atom. The C(45)-C(46) bond length is 1.41 Å. In the forty-sixth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one C(47), and one H(41) atom. The C(46)-C(47) bond length is 1.37 Å. The C(46)-H(41) bond length is 0.95 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(38), one C(46), and one H(42) atom. The C(47)-H(42) bond length is 0.95 Å. In the forty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(11), and one O(12) atom. The C(48)-O(11) bond length is 1.24 Å. The C(48)-O(12) bond length is 1.28 Å. In the forty-ninth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(13), and one O(14) atom. The C(49)-C(50) bond length is 1.50 Å. The C(49)-O(13) bond length is 1.25 Å. The C(49)-O(14) bond length is 1.26 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(59) atom. The C(50)-C(51) bond length is 1.35 Å. The C(50)-C(59) bond length is 1.42 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(43) atom. The C(51)-C(52) bond length is 1.43 Å. The C(51)-H(43) bond length is 0.95 Å. In the fifty-second C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(57) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-C(57) bond length is 1.41 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(44) atom. The C(53)-H(44) bond length is 0.95 Å. In the fifty-fourth C site, C(54) is bonded in a single-bond geometry to one C(55) and one H(45) atom. The C(54)-C(55) bond length is 1.42 Å. The C(54)-H(45) bond length is 0.95 Å. In the fifty-fifth C site, C(55) is bonded in a trigonal planar geometry to one C(54), one C(56), and one C(60) atom. The C(55)-C(56) bond length is 1.36 Å. The C(55)-C(60) bond length is 1.48 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(55), one C(57), and one H(46) atom. The C(56)-C(57) bond length is 1.42 Å. The C(56)-H(46) bond length is 0.95 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(52), one C(56), and one C(58) atom. The C(57)-C(58) bond length is 1.41 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(47) atom. The C(58)-H(47) bond length is 0.95 Å. In the fifty-ninth C site, C(59) is bonded in a distorted single-bond geometry to one C(50) and one H(48) atom. The C(59)-H(48) bond length is 0.95 Å. In the sixtieth C site, C(60) is bonded in a 4-coordinate geometry to one C(55), one O(15), one O(16), and one O(17) atom. The C(60)-O(15) bond length is 1.24 Å. The C(60)-O(16) bond length is 1.24 Å. The C(60)-O(17) bond length is 1.42 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded to one Zn(1), one C(1), one C(2), and one C(3) atom to form corner-sharing NZnC3 tetrahedra. In the second N site, N(2) is bonded to one Zn(3), one C(1), one C(4), and one C(5) atom to form corner-sharing NZnC3 tetrahedra. In the third N site, N(3) is bonded in a trigonal non-coplanar geometry to one C(3), one C(5), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to one C(2), one C(4), and one C(6) atom. In the fifth N site, N(5) is bonded to one Zn(2), one C(7), one C(8), and one C(9) atom to form corner-sharing NZnC3 tetrahedra. In the sixth N site, N(6) is bonded to one Zn(4), one C(10), one C(11), and one C(7) atom to form corner-sharing NZnC3 tetrahedra. In the seventh N site, N(7) is bonded in a trigonal non-coplanar geometry to one C(10), one C(12), and one C(8) atom. In the eighth N site, N(8) is bonded in a trigonal non-coplanar geometry to one C(11), one C(12), and one C(9) atom. There are forty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(7) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(8) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(9) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(10) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(10) atom. In the sixteenth H site, H(21,22) is bonded in a single-bond geometry to one C(11) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(12) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(12) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(15) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(17) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(18) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(20) atom. In the twenty-third H site, H(29) is bonded in a single-bond geometry to one C(22) atom. In the twenty-fourth H site, H(30) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(27) atom. In the twenty-sixth H site, H(32) is bonded in a single-bond geometry to one C(28) atom. In the twenty-seventh H site, H(33) is bonded in a single-bond geometry to one C(30) atom. In the twenty-eighth H site, H(34) is bonded in a single-bond geometry to one C(32) atom. In the twenty-ninth H site, H(35) is bonded in a single-bond geometry to one C(33) atom. In the thirtieth H site, H(36) is bonded in a single-bond geometry to one C(35) atom. In the thirty-first H site, H(37) is bonded in a single-bond geometry to one C(39) atom. In the thirty-second H site, H(38) is bonded in a single-bond geometry to one C(41) atom. In the thirty-third H site, H(39) is bonded in a single-bond geometry to one C(42) atom. In the thirty-fourth H site, H(40) is bonded in a single-bond geometry to one C(44) atom. In the thirty-fifth H site, H(41) is bonded in a single-bond geometry to one C(46) atom. In the thirty-sixth H site, H(42) is bonded in a single-bond geometry to one C(47) atom. In the thirty-seventh H site, H(43) is bonded in a single-bond geometry to one C(51) atom. In the thirty-eighth H site, H(44) is bonded in a single-bond geometry to one C(53) atom. In the thirty-ninth H site, H(45) is bonded in a single-bond geometry to one C(54) atom. In the fortieth H site, H(46) is bonded in a single-bond geometry to one C(56) atom. In the forty-first H site, H(47) is bonded in a single-bond geometry to one C(58) atom. In the forty-second H site, H(48) is bonded in a single-bond geometry to one C(59) atom. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(24) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(24) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(25) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Zn(4) and one C(36) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Zn(4) and one C(36) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(37) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(37) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(48) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Zn(3) and one C(48) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(49) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(49) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(60) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Zn(4), one C(60), and one O(17) atom. The O(16)-O(17) bond length is 0.96 Å. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one Zn(4), one C(60), and one O(16) atom. Linkers: 12 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1 ,4 [O]C(=O)c1ccc2c[c]ccc2c1.[O]O[C]=O ,8 C1N2CN3CN1CN(C2)C3. Metal clusters: 4 [C]1O[Zn]234O[C]O[Zn]2(O1)(O[C]O3)O[C]O4 ,8 [Zn]. The MOF has largest included sphere 10.76 A, density 1.02 g/cm3, surface area 4175.57 m2/g, accessible volume 0.52 cm3/g

RIYBIM_clean

Zn2C20N7H14I4ZnC16N5H10I2 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight Zn2C20N7H14I4 clusters and eight ZnC16N5H10I2 clusters. In each Zn2C20N7H14I4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(10), one N(6), one I(2), and one I(4) atom. The Zn(1)-N(10) bond length is 2.04 Å. The Zn(1)-N(6) bond length is 2.07 Å. The Zn(1)-I(2) bond length is 2.35 Å. The Zn(1)-I(4) bond length is 2.37 Å. In the second Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(2), one N(3), one I(3), and one I(5) atom. The Zn(3)-N(2) bond length is 2.06 Å. The Zn(3)-N(3) bond length is 2.05 Å. The Zn(3)-I(3) bond length is 2.35 Å. The Zn(3)-I(5) bond length is 2.35 Å. There are twenty inequivalent C sites. In the first C site, C(27) is bonded in a distorted single-bond geometry to one C(14) and one H(3) atom. The C(27)-C(14) bond length is 1.42 Å. The C(27)-H(3) bond length is 0.95 Å. In the second C site, C(30) is bonded in a distorted trigonal planar geometry to one C(15), one C(33), and one H(8) atom. The C(30)-C(15) bond length is 1.38 Å. The C(30)-C(33) bond length is 1.37 Å. The C(30)-H(8) bond length is 0.95 Å. In the third C site, C(31) is bonded in a distorted single-bond geometry to one C(33) and one H(17) atom. The C(31)-C(33) bond length is 1.40 Å. The C(31)-H(17) bond length is 0.95 Å. In the fourth C site, C(33) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(7) atom. The C(33)-C(7) bond length is 1.50 Å. In the fifth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21) atom. The C(34)-N(3) bond length is 1.36 Å. The C(34)-H(21) bond length is 0.95 Å. In the sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(2) atom. The C(36)-N(10) bond length is 1.32 Å. The C(36)-H(2) bond length is 0.95 Å. In the seventh C site, C(5) is bonded in a distorted trigonal planar geometry to one C(14), one N(11), and one N(4) atom. The C(5)-C(14) bond length is 1.45 Å. The C(5)-N(11) bond length is 1.36 Å. The C(5)-N(4) bond length is 1.35 Å. In the eighth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(33), one N(11), and one N(7) atom. The C(7)-N(11) bond length is 1.34 Å. The C(7)-N(7) bond length is 1.36 Å. In the ninth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(21), and one C(26) atom. The C(8)-C(10) bond length is 1.41 Å. The C(8)-C(21) bond length is 1.44 Å. The C(8)-C(26) bond length is 1.46 Å. In the tenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(19) atom. The C(9)-N(3) bond length is 1.30 Å. The C(9)-H(19) bond length is 0.95 Å. In the eleventh C site, C(10) is bonded in a distorted single-bond geometry to one C(8) and one H(13) atom. The C(10)-H(13) bond length is 0.95 Å. In the twelfth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(6), and one H(10) atom. The C(11)-C(21) bond length is 1.29 Å. The C(11)-N(6) bond length is 1.37 Å. The C(11)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(20), one C(27), and one C(5) atom. The C(14)-C(20) bond length is 1.42 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(30), one N(2), and one H(11) atom. The C(15)-N(2) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(18) atom. The C(16)-N(6) bond length is 1.35 Å. The C(16)-H(18) bond length is 0.95 Å. In the sixteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(5) atom. The C(18)-N(10) bond length is 1.32 Å. The C(18)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(19)-N(2) bond length is 1.35 Å. The C(19)-H(7) bond length is 0.95 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(20)-H(6) bond length is 0.95 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(16) atom. The C(21)-H(16) bond length is 0.95 Å. In the twentieth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(8), one N(4), and one N(7) atom. The C(26)-N(4) bond length is 1.30 Å. The C(26)-N(7) bond length is 1.35 Å. There are seven inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(15), and one C(19) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(34), and one C(9) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(26) and one C(5) atom. In the fourth N site, N(7) is bonded in a bent 120 degrees geometry to one C(26) and one C(7) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(16) atom. In the sixth N site, N(10) is bonded in a trigonal planar geometry to one Zn(1), one C(18), and one C(36) atom. In the seventh N site, N(11) is bonded in a bent 120 degrees geometry to one C(5) and one C(7) atom. There are fourteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(36) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(30) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(9) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(34) atom. There are four inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(3) is bonded in a single-bond geometry to one Zn(3) atom. In the third I site, I(4) is bonded in a single-bond geometry to one Zn(1) atom. In the fourth I site, I(5) is bonded in a single-bond geometry to one Zn(3) atom. In each ZnC16N5H10I2 cluster, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(9), one I(1), and one I(6) atom. The Zn(2)-N(1) bond length is 2.09 Å. The Zn(2)-N(9) bond length is 2.06 Å. The Zn(2)-I(1) bond length is 2.35 Å. The Zn(2)-I(6) bond length is 2.35 Å. There are sixteen inequivalent C sites. In the first C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(15) atom. The C(28)-N(9) bond length is 1.29 Å. The C(28)-H(15) bond length is 0.95 Å. In the second C site, C(29) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(29)-C(2) bond length is 1.39 Å. The C(29)-H(1) bond length is 0.95 Å. In the third C site, C(32) is bonded in a distorted single-bond geometry to one C(22) and one H(23) atom. The C(32)-C(22) bond length is 1.43 Å. The C(32)-H(23) bond length is 0.95 Å. In the fourth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(2), one N(12), and one N(8) atom. The C(35)-C(2) bond length is 1.47 Å. The C(35)-N(12) bond length is 1.33 Å. The C(35)-N(8) bond length is 1.34 Å. In the fifth C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(4) atom. The C(1)-C(13) bond length is 1.41 Å. The C(1)-C(17) bond length is 1.37 Å. The C(1)-C(4) bond length is 1.52 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(29), and one C(35) atom. The C(2)-C(12) bond length is 1.35 Å. In the seventh C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(9), and one H(12) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-N(9) bond length is 1.34 Å. The C(3)-H(12) bond length is 0.95 Å. In the eighth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one N(5), and one N(8) atom. The C(4)-N(5) bond length is 1.31 Å. The C(4)-N(8) bond length is 1.31 Å. In the ninth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(22), one C(3), and one H(24) atom. The C(6)-C(22) bond length is 1.34 Å. The C(6)-H(24) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(2) and one H(9) atom. The C(12)-H(9) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(1) and one H(20) atom. The C(13)-H(20) bond length is 0.95 Å. In the twelfth C site, C(17) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(17)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(22) is bonded in a trigonal planar geometry to one C(23), one C(32), and one C(6) atom. The C(22)-C(23) bond length is 1.52 Å. In the fourteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one N(12), and one N(5) atom. The C(23)-N(12) bond length is 1.29 Å. The C(23)-N(5) bond length is 1.33 Å. In the fifteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(22) atom. The C(24)-N(1) bond length is 1.25 Å. The C(24)-H(22) bond length is 0.95 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(25)-N(1) bond length is 1.33 Å. The C(25)-H(14) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(24), and one C(25) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(23) and one C(4) atom. In the third N site, N(8) is bonded in a bent 120 degrees geometry to one C(35) and one C(4) atom. In the fourth N site, N(9) is bonded in a trigonal planar geometry to one Zn(2), one C(28), and one C(3) atom. In the fifth N site, N(12) is bonded in a bent 120 degrees geometry to one C(23) and one C(35) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(29) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(17) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(20) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(6) is bonded in a single-bond geometry to one Zn(2) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.36 A, density 1.24 g/cm3, surface area 3146.09 m2/g, accessible volume 0.56 cm3/g

KOLWEO_clean

NiC14H14(NO3)2(C5H3)2(C3H2)2 is Indium-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve 1,3,5-triisopropenyl benzene molecules; eighteen 2,3-dimethyl-1,3-butadiene molecules; and eighteen NiC14H14(NO3)2 clusters. In each NiC14H14(NO3)2 cluster, Ni(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Ni(1)-N(1) bond lengths are 2.08 Å. Both Ni(1)-O(1) bond lengths are 2.03 Å. Both Ni(1)-O(2) bond lengths are 2.09 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(5) atom. The C(2)-C(10) bond length is 1.40 Å. The C(2)-C(5) bond length is 1.38 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(10)-H(5) bond length is 0.95 Å. In the fifth C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to one H(6), one H(7), and one O(2) atom. The C(11)-H(6) bond length is 0.99 Å. The C(11)-H(7) bond length is 0.99 Å. The C(11)-O(2) bond length is 1.41 Å. In the sixth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(13)-N(1) bond length is 1.31 Å. The C(13)-H(9) bond length is 0.95 Å. In the seventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(14)-N(1) bond length is 1.32 Å. The C(14)-H(10) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(14) atom. There are seven inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one O(2) and one O(3) atom. The H(12)-O(2) bond length is 0.99 Å. The H(12)-O(3) bond length is 1.70 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ni(1), one C(11), and one H(12) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(1) and one H(12) atom. Linkers: 5 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,7 c1cc(-c2ccncc2)ccn1 ,2 OCCO. Metal clusters: 6 O=[C]O[Ni]O[C]=O.OCCO. The MOF has largest included sphere 4.80 A, density 1.20 g/cm3, surface area 4839.79 m2/g, accessible volume 0.27 cm3/g

EPAGEJ_clean

Gd4C37H17(NO3)6(CH)3C3H2 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules and four 2,3-dimethyl-1,3-butadiene molecules inside a Gd4C37H17(NO3)6 framework. In the Gd4C37H17(NO3)6 framework, there are four inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Gd(1)-O(1) bond length is 2.47 Å. The Gd(1)-O(2) bond length is 2.48 Å. The Gd(1)-O(3) bond length is 2.39 Å. The Gd(1)-O(4) bond length is 2.39 Å. The Gd(1)-O(5) bond length is 2.33 Å. The Gd(1)-O(6) bond length is 2.36 Å. The Gd(1)-O(7) bond length is 2.49 Å. The Gd(1)-O(8) bond length is 2.48 Å. In the second Gd site, Gd(2) is bonded to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom to form distorted edge-sharing GdO6 pentagonal pyramids. The Gd(2)-O(11) bond length is 2.36 Å. The Gd(2)-O(12) bond length is 2.39 Å. The Gd(2)-O(13) bond length is 2.37 Å. The Gd(2)-O(14) bond length is 2.37 Å. The Gd(2)-O(3) bond length is 2.37 Å. The Gd(2)-O(4) bond length is 2.39 Å. In the third Gd site, Gd(3) is bonded to one O(10), one O(12), one O(15), one O(16), one O(3), and one O(5) atom to form distorted edge-sharing GdO6 pentagonal pyramids. The Gd(3)-O(10) bond length is 2.31 Å. The Gd(3)-O(12) bond length is 2.37 Å. The Gd(3)-O(15) bond length is 2.34 Å. The Gd(3)-O(16) bond length is 2.44 Å. The Gd(3)-O(3) bond length is 2.48 Å. The Gd(3)-O(5) bond length is 2.43 Å. In the fourth Gd site, Gd(4) is bonded to one O(12), one O(17), one O(18), one O(4), one O(5), and one O(9) atom to form distorted edge-sharing GdO6 pentagonal pyramids. The Gd(4)-O(12) bond length is 2.36 Å. The Gd(4)-O(17) bond length is 2.34 Å. The Gd(4)-O(18) bond length is 2.45 Å. The Gd(4)-O(4) bond length is 2.40 Å. The Gd(4)-O(5) bond length is 2.44 Å. The Gd(4)-O(9) bond length is 2.30 Å. There are thirty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(9) atom. The C(1)-C(3) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(9) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(4), one O(10), and one O(2) atom. The C(2)-C(4) bond length is 1.49 Å. The C(2)-O(10) bond length is 1.27 Å. The C(2)-O(2) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(13), one C(3), and one N(1) atom. The C(6)-C(13) bond length is 1.50 Å. The C(6)-N(1) bond length is 1.35 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(11), and one O(16) atom. The C(9)-C(16) bond length is 1.49 Å. The C(9)-O(11) bond length is 1.24 Å. The C(9)-O(16) bond length is 1.28 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(13), and one O(18) atom. The C(10)-C(17) bond length is 1.50 Å. The C(10)-O(13) bond length is 1.24 Å. The C(10)-O(18) bond length is 1.27 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(15), and one O(17) atom. The C(11)-C(18) bond length is 1.50 Å. The C(11)-O(15) bond length is 1.26 Å. The C(11)-O(17) bond length is 1.25 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(17), one C(6), and one N(2) atom. The C(13)-C(17) bond length is 1.40 Å. The C(13)-N(2) bond length is 1.35 Å. In the thirteenth C site, C(16) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(9) atom. The C(16)-C(21) bond length is 1.38 Å. The C(16)-C(22) bond length is 1.40 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(23) atom. The C(17)-C(23) bond length is 1.39 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(11), one C(24), and one C(25) atom. The C(18)-C(24) bond length is 1.39 Å. The C(18)-C(25) bond length is 1.39 Å. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(19)-N(1) bond length is 1.32 Å. The C(19)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(21)-H(8) bond length is 0.93 Å. In the eighteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(16), one C(28), and one N(3) atom. The C(22)-C(28) bond length is 1.50 Å. The C(22)-N(3) bond length is 1.34 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(17) and one H(9) atom. The C(23)-H(9) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(24)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(25) is bonded in a distorted trigonal planar geometry to one C(18), one C(31), and one N(4) atom. The C(25)-C(31) bond length is 1.49 Å. The C(25)-N(4) bond length is 1.33 Å. In the twenty-second C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(26)-N(2) bond length is 1.32 Å. The C(26)-H(11) bond length is 0.93 Å. In the twenty-third C site, C(28) is bonded in a distorted trigonal planar geometry to one C(22), one C(33), and one N(5) atom. The C(28)-C(33) bond length is 1.40 Å. The C(28)-N(5) bond length is 1.35 Å. In the twenty-fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(34) and one H(14) atom. The C(30)-C(34) bond length is 1.37 Å. The C(30)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(25), one C(35), and one N(6) atom. The C(31)-C(35) bond length is 1.41 Å. The C(31)-N(6) bond length is 1.35 Å. In the twenty-sixth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(32)-N(3) bond length is 1.34 Å. The C(32)-H(15) bond length is 0.93 Å. In the twenty-seventh C site, C(33) is bonded in a trigonal planar geometry to one C(28), one C(36), and one C(37) atom. The C(33)-C(36) bond length is 1.39 Å. The C(33)-C(37) bond length is 1.50 Å. In the twenty-eighth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(30), one N(4), and one H(16) atom. The C(34)-N(4) bond length is 1.34 Å. The C(34)-H(16) bond length is 0.93 Å. In the twenty-ninth C site, C(35) is bonded in a trigonal planar geometry to one C(31), one C(39), and one C(40) atom. The C(35)-C(39) bond length is 1.38 Å. The C(35)-C(40) bond length is 1.50 Å. In the thirtieth C site, C(36) is bonded in a distorted single-bond geometry to one C(33) and one H(17) atom. The C(36)-H(17) bond length is 0.93 Å. In the thirty-first C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(7), and one O(8) atom. The C(37)-O(7) bond length is 1.27 Å. The C(37)-O(8) bond length is 1.27 Å. In the thirty-second C site, C(38) is bonded in a distorted trigonal planar geometry to one C(42), one N(5), and one H(18) atom. The C(38)-C(42) bond length is 1.39 Å. The C(38)-N(5) bond length is 1.34 Å. The C(38)-H(18) bond length is 0.93 Å. In the thirty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(35) and one H(19) atom. The C(39)-H(19) bond length is 0.93 Å. In the thirty-fourth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(14), and one O(6) atom. The C(40)-O(14) bond length is 1.24 Å. The C(40)-O(6) bond length is 1.27 Å. In the thirty-fifth C site, C(41) is bonded in a distorted trigonal planar geometry to one C(43), one N(6), and one H(20) atom. The C(41)-C(43) bond length is 1.37 Å. The C(41)-N(6) bond length is 1.33 Å. The C(41)-H(20) bond length is 0.93 Å. In the thirty-sixth C site, C(42) is bonded in a single-bond geometry to one C(38) and one H(21) atom. The C(42)-H(21) bond length is 0.93 Å. In the thirty-seventh C site, C(43) is bonded in a distorted single-bond geometry to one C(41) and one H(22) atom. The C(43)-H(22) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(19) and one C(6) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(13) and one C(26) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(31) and one C(41) atom. In the fourth N site, N(3) is bonded in a bent 120 degrees geometry to one C(22) and one C(32) atom. In the fifth N site, N(4) is bonded in a bent 120 degrees geometry to one C(25) and one C(34) atom. In the sixth N site, N(5) is bonded in a bent 120 degrees geometry to one C(28) and one C(38) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(34) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(42) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(43) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Gd(3) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Gd(1), one Gd(2), and one Gd(4) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Gd(1), one Gd(3), and one Gd(4) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Gd(1) and one C(40) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Gd(1) and one C(37) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Gd(1) and one C(37) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Gd(4) and one C(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Gd(3) and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Gd(2) and one C(9) atom. In the twelfth O site, O(12) is bonded in a trigonal non-coplanar geometry to one Gd(2), one Gd(3), and one Gd(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(10) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Gd(2) and one C(40) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Gd(3) and one C(11) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Gd(3) and one C(9) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Gd(4) and one C(11) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Gd(4) and one C(10) atom. Linkers: 24 [O]C(=O)c1cccnc1-c1ncccc1C([O])=O ,4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Gd@@]23O[C]O[Gd]456O[C]O[Gd]7(O1)(O[C]O[Gd](O[C]O2)(O[C]O4)(O7)(O5)O6)O3.[O][C]=O ,4 [C]1O[Gd@]23O[C]O[Gd]456O[C]O[Gd]7(O1)(O[C]O[Gd](O[C]O2)(O[C]O4)(O7)(O5)O6)O3.[O][C]=O. RCSR code: pcu. The MOF has largest included sphere 5.20 A, density 1.67 g/cm3, surface area 3015.61 m2/g, accessible volume 0.26 cm3/g

ZETPUL_clean

Dy2C12H15(NO4)3 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 9-coordinate geometry to one N(1), one O(1), one O(10), one O(4), one O(5), one O(6), one O(9), and two equivalent O(3) atoms. The Dy(1)-N(1) bond length is 2.52 Å. The Dy(1)-O(1) bond length is 2.46 Å. The Dy(1)-O(10) bond length is 2.32 Å. The Dy(1)-O(4) bond length is 2.55 Å. The Dy(1)-O(5) bond length is 2.59 Å. The Dy(1)-O(6) bond length is 2.34 Å. The Dy(1)-O(9) bond length is 2.37 Å. There is one shorter (2.32 Å) and one longer (2.44 Å) Dy(1)-O(3) bond length. In the second Dy site, Dy(2) is bonded in a 9-coordinate geometry to one N(2), one N(3), one O(1), one O(2), one O(5), one O(7), one O(9), and two equivalent O(11) atoms. The Dy(2)-N(2) bond length is 2.58 Å. The Dy(2)-N(3) bond length is 2.55 Å. The Dy(2)-O(1) bond length is 2.44 Å. The Dy(2)-O(2) bond length is 2.37 Å. The Dy(2)-O(5) bond length is 2.40 Å. The Dy(2)-O(7) bond length is 2.36 Å. The Dy(2)-O(9) bond length is 2.42 Å. There is one shorter (2.40 Å) and one longer (2.45 Å) Dy(2)-O(11) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(1,2) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.29 Å. The C(4)-O(4) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(5)-O(5) bond length is 1.27 Å. The C(5)-O(6) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(5,6) atoms. The C(6)-N(2) bond length is 1.48 Å. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(7,8) atoms. The C(7)-N(2) bond length is 1.46 Å. Both C(7)-H(7,8) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(8)-O(7) bond length is 1.24 Å. The C(8)-O(8) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(9)-O(10) bond length is 1.24 Å. The C(9)-O(9) bond length is 1.29 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one N(3), one H(10), and one H(9) atom. The C(10)-N(3) bond length is 1.46 Å. The C(10)-H(10) bond length is 0.97 Å. The C(10)-H(9) bond length is 0.97 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one N(3), one H(11), and one H(12) atom. The C(11)-N(3) bond length is 1.47 Å. The C(11)-H(11) bond length is 0.97 Å. The C(11)-H(12) bond length is 0.97 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(12)-O(11) bond length is 1.30 Å. The C(12)-O(12) bond length is 1.24 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Dy(1), one C(2), one C(3), and one H(13) atom. The N(1)-H(13) bond length is 0.91 Å. In the second N site, N(2) is bonded in a 1-coordinate geometry to one Dy(2), one C(6), one C(7), and one H(14) atom. The N(2)-H(14) bond length is 0.91 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Dy(2), one C(10), one C(11), and one H(15) atom. The N(3)-H(15) bond length is 0.91 Å. There are eleven inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(1) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(2) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one N(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Dy(1), one Dy(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Dy(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Dy(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Dy(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1), one Dy(2), and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Dy(2) and one C(8) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(2), and one C(9) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(9) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent Dy(2) and one C(12) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(12) atom. Linkers: 24 [O]C(=O)CNCC([O])=O. Metal clusters: 16 [Dy]. The MOF has largest included sphere 4.39 A, density 2.39 g/cm3, surface area 2287.57 m2/g, accessible volume 0.12 cm3/g

HEDCEA_clean

ZnC10NH6O4C3H2(CH)4C2O is Indium-derived structured and crystallizes in the orthorhombic Pcca space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; eight dimethyl ether molecules; and four ZnC10NH6O4 clusters. In each ZnC10NH6O4 cluster, Zn(1) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Zn(1)-N(1) bond length is 2.03 Å. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(2) bond length is 2.03 Å. The Zn(1)-O(3) bond length is 2.02 Å. The Zn(1)-O(4) bond length is 2.03 Å. There are ten inequivalent C sites. In the first C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(3) atom. The C(6)-C(14) bond length is 1.49 Å. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(3) bond length is 1.24 Å. In the second C site, C(8) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(8)-C(14) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.93 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(8) bond length is 0.93 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(15) and one H(9) atom. The C(11)-C(15) bond length is 1.37 Å. The C(11)-H(9) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(2), and one O(4) atom. The C(12)-C(15) bond length is 1.50 Å. The C(12)-O(2) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.25 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(16), one C(6), and one C(8) atom. The C(14)-C(16) bond length is 1.38 Å. In the seventh C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(19) atom. The C(15)-C(19) bond length is 1.38 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(10) atom. The C(16)-H(10) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(11) atom. The C(18)-N(1) bond length is 1.32 Å. The C(18)-H(11) bond length is 0.93 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(19)-H(12) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(18) atom. There are six inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 4.76 A, density 1.28 g/cm3, surface area 4434.12 m2/g, accessible volume 0.37 cm3/g

IBASEL_clean

La2Cu3C24H30(NO4)6 crystallizes in the trigonal P-3c1 space group. La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All La(1)-O(1) bond lengths are 2.51 Å. All La(1)-O(2) bond lengths are 2.76 Å. All La(1)-O(4) bond lengths are 2.45 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(1) bond lengths are 2.37 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(2,3) atoms. The C(2)-N(1) bond length is 1.48 Å. Both C(2)-H(2,3) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(4,5) atoms. The C(3)-N(1) bond length is 1.48 Å. Both C(3)-H(4,5) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.23 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(1) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(1) bond length is 0.91 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1), one Cu(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(4) atom. Linkers: 12 [O]C(=O)CNCC([O])=O. Metal clusters: 4 [La] ,6 [Cu]. The MOF has largest included sphere 7.43 A, density 1.77 g/cm3, surface area 3102.65 m2/g, accessible volume 0.23 cm3/g

OFEHAK_clean

CdC8H3(NO2)2C4H5 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixteen isobutylene molecules inside a CdC8H3(NO2)2 framework. In the CdC8H3(NO2)2 framework, Cd(1) is bonded in a 5-coordinate geometry to one N(1), one N(2), one O(4), and two equivalent O(1) atoms. The Cd(1)-N(1) bond length is 2.24 Å. The Cd(1)-N(2) bond length is 2.19 Å. The Cd(1)-O(4) bond length is 2.52 Å. There is one shorter (2.28 Å) and one longer (2.40 Å) Cd(1)-O(1) bond length. There are eight inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(1) bond length is 1.44 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.37 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.28 Å. The C(4)-O(4) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.56 Å. The C(5)-N(1) bond length is 1.37 Å. The C(5)-N(2) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(2,5) atom. The C(7)-H(2,5) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(6) and one H(2,5) atom. The C(11)-H(2,5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(5) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(5) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a distorted water-like geometry to one C(1) and one H(1) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(1) atom. Linkers: 6 Cc1ccc(C2=N[C](C(=O)O)C(C([O])=O)=N2)cc1 ,1 Cc1ccc(C2=NC(C([O])=O)=C(C(=O)O)[N]2)cc1. Metal clusters: 8 [Cd]. The MOF has largest included sphere 6.57 A, density 1.26 g/cm3, surface area 3883.63 m2/g, accessible volume 0.49 cm3/g

FIQZAH_clean

Zn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles range from 65-68°. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(11) bond length is 2.11 Å. The Zn(1)-O(3) bond length is 2.07 Å. The Zn(1)-O(5) bond length is 2.11 Å. The Zn(1)-O(7) bond length is 2.12 Å. The Zn(1)-O(9) bond length is 2.11 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form edge-sharing ZnO6 octahedra. The Zn(2)-O(11) bond length is 2.08 Å. The Zn(2)-O(4) bond length is 2.03 Å. The Zn(2)-O(5) bond length is 2.14 Å. The Zn(2)-O(6) bond length is 2.02 Å. The Zn(2)-O(7) bond length is 2.09 Å. The Zn(2)-O(9) bond length is 2.16 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(1), two equivalent O(12), and two equivalent O(8) atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Zn(3)-O(1) bond lengths are 2.13 Å. Both Zn(3)-O(12) bond lengths are 2.09 Å. Both Zn(3)-O(8) bond lengths are 2.07 Å. In the fourth Zn site, Zn(4) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Zn(4)-O(10) bond lengths are 2.08 Å. Both Zn(4)-O(2) bond lengths are 2.07 Å. Both Zn(4)-O(3) bond lengths are 2.12 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.88 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 1.00 Å. The C(3)-O(5) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 0.94 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(10) bond length is 1.24 Å. The C(5)-O(9) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 Å. The C(6)-O(11) bond length is 1.26 Å. The C(6)-O(12) bond length is 1.23 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(3), and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zn(1), one Zn(4), and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.66 A, density 1.93 g/cm3, surface area 2793.80 m2/g, accessible volume 0.19 cm3/g

SIBDEO_clean

CdC20N8H16Cl(CH)4 crystallizes in the tetragonal P4/n space group. The structure consists of eight 02329_fluka molecules inside a CdC20N8H16Cl framework. In the CdC20N8H16Cl framework, Cd(1) is bonded to four equivalent N(1) and two equivalent Cl(1) atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedra are not tilted. All Cd(1)-N(1) bond lengths are 2.34 Å. There is one shorter (2.60 Å) and one longer (2.61 Å) Cd(1)-Cl(1) bond length. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.47 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(5) atom. The C(6)-N(2) bond length is 1.26 Å. The C(6)-H(5) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(6) and one N(2) atom. The N(2)-N(2) bond length is 1.41 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. Cl(1) is bonded in a linear geometry to two equivalent Cd(1) atoms. Linkers: 5 [CH]([N][N][CH]c1cccnc1)c1cccnc1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 4.05 A, density 1.39 g/cm3, surface area 5018.62 m2/g, accessible volume 0.32 cm3/g

BIRSIG_clean

Ni7C45H29(NO6)4(CH)3 crystallizes in the orthorhombic Pba2 space group. The structure consists of six 02329_fluka molecules inside a Ni7C45H29(NO6)4 framework. In the Ni7C45H29(NO6)4 framework, there are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(10) atoms to form NiO6 octahedra that share a cornercorner with one Ni(2)O6 octahedra, a cornercorner with one Ni(3)NO4 square pyramid, an edgeedge with one Ni(4)NO5 octahedra, an edgeedge with one Ni(1)O6 octahedra, and an edgeedge with one Ni(3)NO4 square pyramid. The corner-sharing octahedral tilt angles are 52°. The Ni(1)-O(1) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.04 Å. The Ni(1)-O(6) bond length is 2.02 Å. The Ni(1)-O(8) bond length is 2.10 Å. There is one shorter (2.01 Å) and one longer (2.06 Å) Ni(1)-O(10) bond length. In the second Ni site, Ni(2) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Ni(4)NO5 octahedra and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. Both Ni(2)-O(11) bond lengths are 2.04 Å. Both Ni(2)-O(12) bond lengths are 2.09 Å. Both Ni(2)-O(6) bond lengths are 2.04 Å. In the third Ni site, Ni(3) is bonded to one N(1), one O(1), one O(10), one O(2), and one O(7) atom to form a mixture of edge and corner-sharing NiNO4 square pyramids. The corner-sharing octahedral tilt angles are 57°. The Ni(3)-N(1) bond length is 2.06 Å. The Ni(3)-O(1) bond length is 2.14 Å. The Ni(3)-O(10) bond length is 2.02 Å. The Ni(3)-O(2) bond length is 2.04 Å. The Ni(3)-O(7) bond length is 2.07 Å. In the fourth Ni site, Ni(4) is bonded to one N(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of edge and corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Ni(4)-N(2) bond length is 2.11 Å. The Ni(4)-O(3) bond length is 2.09 Å. The Ni(4)-O(5) bond length is 2.02 Å. The Ni(4)-O(6) bond length is 2.02 Å. The Ni(4)-O(8) bond length is 2.18 Å. The Ni(4)-O(9) bond length is 2.11 Å. There are twenty-three inequivalent C sites. In the first C site, C(25) is bonded in a distorted single-bond geometry to two equivalent C(13) and one H(15) atom. Both C(25)-C(13) bond lengths are 1.40 Å. The C(25)-H(15) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(20) and one H(2) atom. The C(1)-C(20) bond length is 1.37 Å. The C(1)-H(2) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(8) atom. The C(2)-C(9) bond length is 1.37 Å. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(8) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(23) atom. The C(3)-C(14) bond length is 1.37 Å. The C(3)-C(16) bond length is 1.51 Å. The C(3)-C(23) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(7) atom. The C(5)-C(12) bond length is 1.49 Å. The C(5)-O(1) bond length is 1.27 Å. The C(5)-O(7) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(4), and one O(9) atom. The C(6)-C(13) bond length is 1.50 Å. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(9) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12) and one H(17) atom. The C(7)-C(12) bond length is 1.41 Å. The C(7)-H(17) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-H(9) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(2), one C(20), and one H(12) atom. The C(9)-C(20) bond length is 1.38 Å. The C(9)-H(12) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(12), and one O(5) atom. The C(10)-C(15) bond length is 1.51 Å. The C(10)-O(12) bond length is 1.23 Å. The C(10)-O(5) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(15) and one H(1) atom. The C(11)-C(15) bond length is 1.39 Å. The C(11)-H(1) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(21), one C(5), and one C(7) atom. The C(12)-C(21) bond length is 1.35 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(25), one C(6), and one C(8) atom. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(21) atom. The C(15)-C(21) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(11), and one O(3) atom. The C(16)-O(11) bond length is 1.25 Å. The C(16)-O(3) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(17)-N(1) bond length is 1.33 Å. The C(17)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(2), and one O(8) atom. The C(18)-C(20) bond length is 1.51 Å. The C(18)-O(2) bond length is 1.23 Å. The C(18)-O(8) bond length is 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(19)-N(2) bond length is 1.30 Å. The C(19)-H(3) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(18), and one C(9) atom. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(14) atom. The C(21)-H(14) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(22)-N(2) bond length is 1.31 Å. The C(22)-H(4) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(3) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(3), one C(17), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(4), one C(19), and one C(22) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.98 Å. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one O(10) atom. The H(13)-O(10) bond length is 0.98 Å. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(3), and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(18) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(4) and one C(16) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(4), and one H(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(4), and one C(18) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(4) and one C(6) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ni(3), two equivalent Ni(1), and one H(13) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(16) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(10) atom. Linkers: 6 [O]C(=O)c1cccc(C([O])=O)c1 ,8 [O]C(=O)c1ccncc1. Metal clusters: 1 O[Ni@]12O[C]O[Ni]O[C]O[Ni@](O)(O[C]O[Ni]O[C]O1)O[C]O[Ni@@]1(O)O[C]O[Ni]3(O[C]O1)O[C]O[Ni@@](O)(O[C]O3)O[C]O2 ,1 O[Ni@]12O[C]O[Ni]O[C]O[Ni@](O)(O[C]O[Ni]O[C]O1)O[C]O[Ni@@]1(O)O[C]O[Ni]3(O[C]O[Ni@@](O)(O[C]O3)O[C]O2)O[C]O1. The MOF has largest included sphere 6.38 A, density 1.38 g/cm3, surface area 3361.34 m2/g, accessible volume 0.30 cm3/g

NABMUA_clean

MgC7NH3O4 crystallizes in the hexagonal P6_122 space group. Mg(1) is bonded in a square pyramidal geometry to one N(1), two equivalent O(1), and two equivalent O(2) atoms. The Mg(1)-N(1) bond length is 2.25 Å. Both Mg(1)-O(1) bond lengths are 2.02 Å. Both Mg(1)-O(2) bond lengths are 2.09 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.92 Å. N(1) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent C(3) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(1) atom. Linkers: 6 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 6 [Mg]. The MOF has largest included sphere 6.24 A, density 1.12 g/cm3, surface area 4031.67 m2/g, accessible volume 0.47 cm3/g

WIDZOA_clean

CdC14H12(NO)4(CH)2(CH2)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, eight 02329_fluka molecules, and two CdC14H12(NO)4 clusters. In each CdC14H12(NO)4 cluster, Cd(1) is bonded to one N(1), one N(4), one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form edge-sharing CdN2O5 pentagonal bipyramids. The Cd(1)-N(1) bond length is 2.34 Å. The Cd(1)-N(4) bond length is 2.39 Å. The Cd(1)-O(1) bond length is 2.37 Å. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.48 Å. There is one shorter (2.33 Å) and one longer (2.37 Å) Cd(1)-O(4) bond length. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.49 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(2) bond length is 1.27 Å. In the sixth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6) and three equivalent H(5,6,7) atoms. All C(7)-H(5,6,7) bond lengths are 0.96 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one N(3) atom. The C(8)-C(10) bond length is 1.49 Å. The C(8)-C(9) bond length is 1.50 Å. The C(8)-N(3) bond length is 1.28 Å. In the eighth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(8) and three equivalent H(8,9,10) atoms. All C(9)-H(8,9,10) bond lengths are 0.96 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(8) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(14) bond length is 1.39 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(11)-H(11) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(13)-N(4) bond length is 1.34 Å. The C(13)-H(13) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(4), and one H(14) atom. The C(14)-N(4) bond length is 1.34 Å. The C(14)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(2) bond length is 1.26 Å. In the fourteenth C site, C(18) is bonded in a bent 120 degrees geometry to one O(3) and one O(4) atom. The C(18)-O(3) bond length is 1.24 Å. The C(18)-O(4) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(6) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(14) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,6,7) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(8,9,10) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(15) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(15) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(18) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Cd(1) and one C(18) atom. Linkers: 2 C[C]([N]/N=C(\C)c1cccnc1)c1cccnc1 ,4 [O]C(=O)CCC([O])=O. Metal clusters: 2 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 4.23 A, density 1.44 g/cm3, surface area 4646.16 m2/g, accessible volume 0.25 cm3/g

OFEZEF_clean

Al3(PO4)4 crystallizes in the cubic I-43m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(1)-O(1) bond lengths are 1.89 Å. In the second Al site, Al(2) is bonded to four equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(2)-O(3) bond lengths are 1.77 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.52 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 18 [Al]. The MOF has largest included sphere 10.35 A, density 0.97 g/cm3, surface area 3421.71 m2/g, accessible volume 0.67 cm3/g

BEFNAD_clean

Co4Ga(PO4)5 crystallizes in the monoclinic C2 space group. There are three inequivalent Co sites. In the first Co site, Co(1,3) is bonded to one O(11), one O(4), one O(6), and one O(7) atom to form CoO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Co(1,3)-O(11) bond length is 1.87 Å. The Co(1,3)-O(4) bond length is 1.88 Å. The Co(1,3)-O(6) bond length is 1.90 Å. The Co(1,3)-O(7) bond length is 1.89 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Co(2)-O(10) bond length is 1.94 Å. The Co(2)-O(5) bond length is 1.94 Å. The Co(2)-O(8) bond length is 1.92 Å. The Co(2)-O(9) bond length is 1.93 Å. In the third Co site, Co(4,5) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both Co(4,5)-O(2) bond lengths are 1.91 Å. Both Co(4,5)-O(3) bond lengths are 1.92 Å. Ga(1) is bonded to one O(15), one O(18), one O(19), and one O(20) atom to form GaO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(1)-O(15) bond length is 1.94 Å. The Ga(1)-O(18) bond length is 1.92 Å. The Ga(1)-O(19) bond length is 1.93 Å. The Ga(1)-O(20) bond length is 1.94 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,3)O4 tetrahedra; a cornercorner with one Co(4,5)O4 tetrahedra; and corners with two equivalent Co(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra; a cornercorner with one Co(4,5)O4 tetrahedra; and corners with two equivalent Co(1,3)O4 tetrahedra. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(18), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Co(1,3)O4 tetrahedra; a cornercorner with one Co(4,5)O4 tetrahedra; and corners with two equivalent Ga(1)O4 tetrahedra. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(18) bond length is 1.54 Å. The P(3)-O(20) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one Co(4,5)O4 tetrahedra; a cornercorner with one Ga(1)O4 tetrahedra; and corners with two equivalent Co(1,3)O4 tetrahedra. The P(4)-O(13) bond length is 1.52 Å. The P(4)-O(14) bond length is 1.51 Å. The P(4)-O(16) bond length is 1.52 Å. The P(4)-O(19) bond length is 1.52 Å. In the fifth P site, P(5) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1,3)O4 tetrahedra and corners with two equivalent Co(2)O4 tetrahedra. Both P(5)-O(5) bond lengths are 1.50 Å. Both P(5)-O(7) bond lengths are 1.53 Å. In the sixth P site, P(6) is bonded to two equivalent O(15) and two equivalent O(17) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1,3)O4 tetrahedra and corners with two equivalent Ga(1)O4 tetrahedra. Both P(6)-O(15) bond lengths are 1.50 Å. Both P(6)-O(17) bond lengths are 1.53 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(1,3) and one P(1) atom. The O(1)-Co(1,3) bond length is 1.87 Å. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(4,5) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(4,5) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1,3) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(1,3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(1,3) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Co(1,3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(4,5) and one P(3) atom. The O(12)-Co(4,5) bond length is 1.91 Å. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(4,5) and one P(4) atom. The O(13)-Co(4,5) bond length is 1.92 Å. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Co(1,3) and one P(4) atom. The O(14)-Co(1,3) bond length is 1.88 Å. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(1,3) and one P(4) atom. The O(16)-Co(1,3) bond length is 1.90 Å. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Co(1,3) and one P(6) atom. The O(17)-Co(1,3) bond length is 1.89 Å. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. Linkers: 20 [O]P([O])([O])=O. Metal clusters: 4 [Ga] ,16 [Co]. The MOF has largest included sphere 4.17 A, density 2.05 g/cm3, surface area 2208.51 m2/g, accessible volume 0.20 cm3/g

BEPVAV_clean

Cu3C19N8H20CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a Cu3C19N8H20 framework. In each Cu3C19N8H20 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one C(19), one N(3), and one N(8) atom. The Cu(1)-C(19) bond length is 1.87 Å. The Cu(1)-N(3) bond length is 2.06 Å. The Cu(1)-N(8) bond length is 1.91 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one C(20), one N(5), and one N(6) atom. The Cu(2)-C(20) bond length is 1.87 Å. The Cu(2)-N(5) bond length is 2.01 Å. The Cu(2)-N(6) bond length is 1.94 Å. In the third Cu site, Cu(3) is bonded in a distorted trigonal planar geometry to one C(18), one N(1), and one N(7) atom. The Cu(3)-C(18) bond length is 1.87 Å. The Cu(3)-N(1) bond length is 1.99 Å. The Cu(3)-N(7) bond length is 1.99 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(1,2,3) atoms. The C(1)-C(2) bond length is 1.50 Å. All C(1)-H(1,2,3) bond lengths are 0.98 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(2) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.47 Å. The C(4)-N(1) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(4) and three equivalent H(6,7,8) atoms. All C(5)-H(6,7,8) bond lengths are 0.98 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(3); one C(7); and two equivalent H(9,10) atoms. The C(6)-C(7) bond length is 1.49 Å. Both C(6)-H(9,10) bond lengths are 0.99 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(3) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(11) atom. The C(8)-H(11) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(13) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(13) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.53 Å. The C(11)-N(3) bond length is 1.32 Å. In the eleventh C site, C(12) is bonded in a water-like geometry to one C(11), one C(15), one H(14), and one H(15) atom. The C(12)-C(15) bond length is 1.49 Å. The C(12)-H(14) bond length is 0.99 Å. The C(12)-H(15) bond length is 0.99 Å. In the twelfth C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(14) and three equivalent H(16,17,18) atoms. The C(13)-C(14) bond length is 1.51 Å. All C(13)-H(16,17,18) bond lengths are 0.98 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(4) atom. The C(14)-C(15) bond length is 1.33 Å. The C(14)-N(4) bond length is 1.37 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(15)-C(16) bond length is 1.41 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(5) atom. The C(16)-C(17) bond length is 1.47 Å. The C(16)-N(5) bond length is 1.32 Å. In the sixteenth C site, C(17) is bonded in a trigonal non-coplanar geometry to one C(16) and three equivalent H(19,20,21) atoms. All C(17)-H(19,20,21) bond lengths are 0.98 Å. In the seventeenth C site, C(18) is bonded in a distorted linear geometry to one Cu(3) and one N(6) atom. The C(18)-N(6) bond length is 1.14 Å. In the eighteenth C site, C(19) is bonded in a linear geometry to one Cu(1) and one N(7) atom. The C(19)-N(7) bond length is 1.16 Å. In the nineteenth C site, C(20) is bonded in a linear geometry to one Cu(2) and one N(8) atom. The C(20)-N(8) bond length is 1.15 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(3), one C(4), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a 2-coordinate geometry to one C(2), one N(1), and one H(4) atom. The N(2)-H(4) bond length is 0.88 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(7) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one C(14), one N(5), and one H(5) atom. The N(4)-N(5) bond length is 1.36 Å. The N(4)-H(5) bond length is 0.88 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(16), and one N(4) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Cu(2) and one C(18) atom. In the seventh N site, N(7) is bonded in a bent 150 degrees geometry to one Cu(3) and one C(19) atom. In the eighth N site, N(8) is bonded in a linear geometry to one Cu(1) and one C(20) atom. There are eleven inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(6,7,8) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(9,10) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(16,17,18) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(19,20,21) is bonded in a single-bond geometry to one C(17) atom. Linkers: 2 Cc1n[nH]c(C)c1Cc1cccc(Cc2c(C)n[nH]c2C)n1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 4.46 A, density 1.37 g/cm3, surface area 4521.09 m2/g, accessible volume 0.33 cm3/g

ZARLEL_clean

ZnH10(C11O2)2 crystallizes in the tetragonal P4_122 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(5) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both Zn(2)-O(1) bond lengths are 2.07 Å. Both Zn(2)-O(4) bond lengths are 2.05 Å. Both Zn(2)-O(6) bond lengths are 2.08 Å. There are thirty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.94 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.94 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.46 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.94 Å. In the eighth C site, C(15) is bonded in a single-bond geometry to one C(10), one C(14), and one H(7) atom. The C(15)-C(10) bond length is 1.41 Å. The C(15)-C(14) bond length is 1.41 Å. The C(15)-H(7) bond length is 0.94 Å. In the ninth C site, C(16) is bonded in a linear geometry to one C(12) and one C(17) atom. The C(16)-C(12) bond length is 1.32 Å. The C(16)-C(17) bond length is 1.21 Å. In the tenth C site, C(17) is bonded in a linear geometry to one C(16) and one C(18) atom. The C(17)-C(18) bond length is 1.52 Å. In the eleventh C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.35 Å. The C(18)-C(23) bond length is 1.46 Å. In the twelfth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one H(8) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-H(8) bond length is 0.94 Å. In the thirteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(9) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-H(9) bond length is 0.94 Å. In the fourteenth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(24) bond length is 1.54 Å. In the fifteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(10) atom. The C(22)-H(10) bond length is 0.94 Å. In the sixteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(23)-H(11) bond length is 0.94 Å. In the seventeenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(3), and one O(4) atom. The C(24)-O(3) bond length is 1.22 Å. The C(24)-O(4) bond length is 1.29 Å. In the eighteenth C site, C(25) is bonded in a linear geometry to one C(14) and one C(26) atom. The C(25)-C(14) bond length is 1.46 Å. The C(25)-C(26) bond length is 1.16 Å. In the nineteenth C site, C(26) is bonded in a linear geometry to one C(25) and one C(27) atom. The C(26)-C(27) bond length is 1.47 Å. In the twentieth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-C(32) bond length is 1.38 Å. In the twenty-first C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one C(29), and one H(12) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-H(12) bond length is 0.94 Å. In the twenty-second C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.35 Å. The C(29)-H(13) bond length is 0.94 Å. In the twenty-third C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.43 Å. The C(30)-C(33) bond length is 1.52 Å. In the twenty-fourth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(31)-H(14) bond length is 0.94 Å. In the twenty-fifth C site, C(32) is bonded in a distorted single-bond geometry to one C(27) and one H(15) atom. The C(32)-H(15) bond length is 0.94 Å. In the twenty-sixth C site, C(33) is bonded in a bent 120 degrees geometry to one C(30), one O(5), and one O(6) atom. The C(33)-O(5) bond length is 1.22 Å. The C(33)-O(6) bond length is 1.22 Å. In the twenty-seventh C site, C(8) is bonded in a linear geometry to one C(5) and one C(9) atom. The C(8)-C(9) bond length is 1.17 Å. In the twenty-eighth C site, C(9) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.44 Å. In the twenty-ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. In the thirtieth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(5) bond length is 0.94 Å. In the thirty-first C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.45 Å. In the thirty-second C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(6) bond length is 0.94 Å. In the thirty-third C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(25) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1) and one C(24) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(24) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Zn(1) and one C(33) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(33) atom. Linkers: 8 [O]C(=O)c1ccc(C#Cc2cc(C#Cc3ccc(C([O])=O)cc3)cc(C#Cc3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]34(O1)(O[C]O2)O[C]O[Zn](O[C]O3)O[C]O4. The MOF has largest included sphere 14.43 A, density 0.49 g/cm3, surface area 4741.34 m2/g, accessible volume 1.56 cm3/g

SUNHUF_clean

NdH8(C2O)8 is Tungsten structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NdH8(C2O)8 clusters. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. The Nd(1)-O(1) bond length is 2.53 Å. The Nd(1)-O(3) bond length is 2.44 Å. The Nd(1)-O(4) bond length is 2.43 Å. The Nd(1)-O(6) bond length is 2.40 Å. The Nd(1)-O(7) bond length is 2.50 Å. The Nd(1)-O(8) bond length is 2.58 Å. There is one shorter (2.43 Å) and one longer (2.66 Å) Nd(1)-O(2) bond length. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.49 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(2,3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(8) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(5)-H(2,3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(7) bond length is 1.26 Å. The C(13)-O(8) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Nd(1) and one C(13) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 O=[C]O[Nd]123(O[C]=O)O[C]O[Nd](O[C]=O)(O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. RCSR code: hex. The MOF has largest included sphere 6.57 A, density 1.27 g/cm3, surface area 3549.89 m2/g, accessible volume 0.43 cm3/g

IQABEJ_clean

Co5C20H12S2(N3O8)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one O(1), one O(4), one O(7), and two equivalent O(15) atoms to form CoNO5 octahedra that share a cornercorner with one Co(3)N2O3 trigonal bipyramid, an edgeedge with one Co(1)NO5 octahedra, and an edgeedge with one Co(3)N2O3 trigonal bipyramid. The Co(1)-N(1) bond length is 2.07 Å. The Co(1)-O(1) bond length is 2.12 Å. The Co(1)-O(4) bond length is 2.22 Å. The Co(1)-O(7) bond length is 2.09 Å. There is one shorter (2.08 Å) and one longer (2.11 Å) Co(1)-O(15) bond length. In the second Co site, Co(2) is bonded to one N(5), one O(10), one O(14), one O(9), and two equivalent O(16) atoms to form CoNO5 octahedra that share a cornercorner with one Co(4)N2O3 trigonal bipyramid, an edgeedge with one Co(2)NO5 octahedra, and an edgeedge with one Co(4)N2O3 trigonal bipyramid. The Co(2)-N(5) bond length is 2.05 Å. The Co(2)-O(10) bond length is 2.19 Å. The Co(2)-O(14) bond length is 2.10 Å. The Co(2)-O(9) bond length is 2.10 Å. There is one shorter (2.10 Å) and one longer (2.11 Å) Co(2)-O(16) bond length. In the third Co site, Co(3) is bonded to one N(2), one N(6), one O(15), one O(4), and one O(6) atom to form a mixture of distorted edge and corner-sharing CoN2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. The Co(3)-N(2) bond length is 2.06 Å. The Co(3)-N(6) bond length is 2.08 Å. The Co(3)-O(15) bond length is 2.06 Å. The Co(3)-O(4) bond length is 2.34 Å. The Co(3)-O(6) bond length is 2.08 Å. In the fourth Co site, Co(4) is bonded to one N(3), one N(4), one O(10), one O(13), and one O(16) atom to form a mixture of distorted edge and corner-sharing CoN2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The Co(4)-N(3) bond length is 2.09 Å. The Co(4)-N(4) bond length is 2.08 Å. The Co(4)-O(10) bond length is 2.37 Å. The Co(4)-O(13) bond length is 2.08 Å. The Co(4)-O(16) bond length is 2.06 Å. In the fifth Co site, Co(5) is bonded in a linear geometry to one O(2) and one O(8) atom. The Co(5)-O(2) bond length is 2.15 Å. The Co(5)-O(8) bond length is 2.15 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(3) atom. The C(1)-N(2) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.34 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(4) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-H(4) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(5) atom. The C(3)-N(5) bond length is 1.34 Å. The C(3)-N(6) bond length is 1.35 Å. The C(3)-H(5) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(6) atom. The C(4)-N(4) bond length is 1.31 Å. The C(4)-N(6) bond length is 1.35 Å. The C(4)-H(6) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(6) atom. The C(5)-C(10) bond length is 1.40 Å. The C(5)-C(11) bond length is 1.49 Å. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one S(1) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-S(1) bond length is 1.78 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(7) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.52 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(9)-H(8) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) and one H(9) atom. The C(10)-H(9) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.28 Å. The C(11)-O(2) bond length is 1.23 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(12)-O(6) bond length is 1.24 Å. The C(12)-O(7) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(19) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.39 Å. The C(13)-C(19) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one S(2) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-S(2) bond length is 1.78 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(10) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(20) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(20) bond length is 1.51 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(17)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(18)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(8), and one O(9) atom. The C(19)-O(8) bond length is 1.28 Å. The C(19)-O(9) bond length is 1.24 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(20)-O(13) bond length is 1.25 Å. The C(20)-O(14) bond length is 1.26 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Co(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Co(3), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(4), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Co(4), one C(4), and one N(5) atom. The N(4)-N(5) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(2), one C(3), and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Co(3), one C(3), and one C(4) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(15) atom. The H(1)-O(15) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(16) atom. The H(2)-O(16) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(6), one O(3), one O(4), and one O(5) atom. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(4) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.43 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one O(10), one O(11), and one O(12) atom. The S(2)-O(10) bond length is 1.48 Å. The S(2)-O(11) bond length is 1.45 Å. The S(2)-O(12) bond length is 1.43 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(5) and one C(11) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(5) and one C(19) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(19) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Co(2), one Co(4), and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one S(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one C(20) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Co(2) and one C(20) atom. In the fifteenth O site, O(15) is bonded to one Co(3), two equivalent Co(1), and one H(1) atom to form distorted edge-sharing OCo3H tetrahedra. In the sixteenth O site, O(16) is bonded to one Co(4), two equivalent Co(2), and one H(2) atom to form distorted edge-sharing OCo3H tetrahedra. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c(S([O])([O])[O])c1 ,2 C1=NN=C[N]1 ,1 C1=NC=N[N]1 ,1 [N]1=CN=NC=1. Metal clusters: 10 [Co]. The MOF has largest included sphere 5.10 A, density 1.64 g/cm3, surface area 3011.60 m2/g, accessible volume 0.22 cm3/g

VUWPIN_clean

Ag2C2N3H2 is Tungsten structured and crystallizes in the cubic Pn-3m space group. The structure is zero-dimensional and consists of two Ag2C2N3H2 clusters. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.11 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(2) and one N(3) atom. The Ag(2)-N(2) bond length is 2.11 Å. The Ag(2)-N(3) bond length is 2.19 Å. In the third Ag site, Ag(3) is bonded in a distorted single-bond geometry to one Ag(3) and one N(4) atom. The Ag(3)-Ag(3) bond length is 1.47 Å. The Ag(3)-N(4) bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.26 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Ag(3) and two equivalent C(2) atoms. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(2) and two equivalent C(1) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(2), and one N(3) atom. The N(3)-N(3) bond length is 1.29 Å. In the fourth N site, N(1) is bonded in a 3-coordinate geometry to one Ag(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.37 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 6 C1=NN=C[N]1 ,20 C1=NC=N[N]1 ,10 [N]1=CN=NC=1. Metal clusters: 8 N1=N\[Ag]/N=N\[Ag]/N=N\[Ag]/1 ,6 N1=N[Ag]2[Ag]3N=N[Ag]2[Ag]13 ,12 [N][Ag][Ag]. The MOF has largest included sphere 8.00 A, density 2.35 g/cm3, surface area 2103.58 m2/g, accessible volume 0.20 cm3/g

AQUDAS_clean

Cu6C25H15(NO)10 crystallizes in the monoclinic Pc space group. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one N(4), one N(5), one O(10), and one O(8) atom. The Cu(1)-N(4) bond length is 1.95 Å. The Cu(1)-N(5) bond length is 1.92 Å. The Cu(1)-O(10) bond length is 1.94 Å. The Cu(1)-O(8) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one N(8), one N(9), one O(2), and one O(4) atom. The Cu(2)-N(8) bond length is 1.94 Å. The Cu(2)-N(9) bond length is 1.95 Å. The Cu(2)-O(2) bond length is 1.91 Å. The Cu(2)-O(4) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one N(1), one N(3), and one O(1) atom. The Cu(3)-N(1) bond length is 1.96 Å. The Cu(3)-N(3) bond length is 1.99 Å. The Cu(3)-O(1) bond length is 2.07 Å. In the fourth Cu site, Cu(4) is bonded in a trigonal pyramidal geometry to one N(10), one N(7), one O(6), and one O(9) atom. The Cu(4)-N(10) bond length is 1.90 Å. The Cu(4)-N(7) bond length is 1.87 Å. The Cu(4)-O(6) bond length is 2.17 Å. The Cu(4)-O(9) bond length is 2.26 Å. In the fifth Cu site, Cu(5) is bonded in a T-shaped geometry to one N(6), one O(5), and one O(7) atom. The Cu(5)-N(6) bond length is 2.01 Å. The Cu(5)-O(5) bond length is 1.96 Å. The Cu(5)-O(7) bond length is 1.89 Å. In the sixth Cu site, Cu(6) is bonded in a water-like geometry to one N(2) and one O(3) atom. The Cu(6)-N(2) bond length is 1.89 Å. The Cu(6)-O(3) bond length is 2.14 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one H(1) atom. The C(2)-C(11) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(4) atom. The C(3)-N(4) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(13), one N(5), and one H(2) atom. The C(4)-C(13) bond length is 1.34 Å. The C(4)-N(5) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.42 Å. The C(5)-O(3) bond length is 1.32 Å. The C(5)-O(4) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(9) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-N(9) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(3), and one H(3) atom. The C(7)-N(3) bond length is 1.33 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(2), and one H(4) atom. The C(8)-C(21) bond length is 1.42 Å. The C(8)-N(2) bond length is 1.39 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(5) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-N(3) bond length is 1.27 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(9), and one H(6) atom. The C(10)-N(9) bond length is 1.36 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(2), one N(10), and one H(7) atom. The C(11)-N(10) bond length is 1.38 Å. The C(11)-H(7) bond length is 0.92 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(8) atom. The C(12)-N(10) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a 2-coordinate geometry to one C(4), one N(7), and one H(9) atom. The C(13)-N(7) bond length is 1.37 Å. The C(13)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(7), and one H(10) atom. The C(14)-C(24) bond length is 1.40 Å. The C(14)-N(7) bond length is 1.40 Å. The C(14)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(16), one O(5), and one O(6) atom. The C(15)-C(16) bond length is 1.47 Å. The C(15)-O(5) bond length is 1.29 Å. The C(15)-O(6) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(23), and one N(6) atom. The C(16)-C(23) bond length is 1.33 Å. The C(16)-N(6) bond length is 1.45 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(22) and one N(8) atom. The C(17)-C(22) bond length is 1.41 Å. The C(17)-N(8) bond length is 1.23 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(18)-O(10) bond length is 1.23 Å. The C(18)-O(9) bond length is 1.21 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one N(8), and one H(11) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(8) bond length is 1.26 Å. The C(19)-H(11) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one N(1), and one H(12) atom. The C(20)-N(1) bond length is 1.34 Å. The C(20)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(8), one N(6), and one H(13) atom. The C(21)-N(6) bond length is 1.32 Å. The C(21)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one H(14) atom. The C(22)-N(1) bond length is 1.31 Å. The C(22)-H(14) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a 3-coordinate geometry to one C(16), one N(2), and one H(15) atom. The C(23)-N(2) bond length is 1.34 Å. The C(23)-H(15) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(14), one C(25), and one N(5) atom. The C(24)-C(25) bond length is 1.59 Å. The C(24)-N(5) bond length is 1.26 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(7), and one O(8) atom. The C(25)-O(7) bond length is 1.15 Å. The C(25)-O(8) bond length is 1.29 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(3), one C(20), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(6), one C(23), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(7), and one C(9) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(24), and one C(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(5), one C(16), and one C(21) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(4), one C(13), and one C(14) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(17), and one C(19) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(6) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cu(4), one C(11), and one C(12) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(3) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(6) and one C(5) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(15) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(5) and one C(25) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(25) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(4) and one C(18) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(18) atom. Linkers: 10 [O]C(=O)c1cnccn1. Metal clusters: 12 [Cu]. The MOF has largest included sphere 9.38 A, density 1.04 g/cm3, surface area 3564.56 m2/g, accessible volume 0.60 cm3/g

OKECIQ01_clean

Al3(PO4)4 crystallizes in the cubic I-43m space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(1)-O(3) bond lengths are 1.75 Å. In the second Al site, Al(2) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Al(2)-O(1) bond lengths are 1.82 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 18 [Al]. RCSR code: nju. The MOF has largest included sphere 10.61 A, density 0.97 g/cm3, surface area 3429.34 m2/g, accessible volume 0.71 cm3/g

CUMKIG_clean

CoH42(C7N2)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoH42(C7N2)6 cluster. Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Co(1)-N(1) bond lengths are 2.17 Å. Both Co(1)-N(3) bond lengths are 2.20 Å. Both Co(1)-N(5) bond lengths are 2.14 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(2); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.50 Å. The C(4)-N(2) bond length is 1.48 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(7) atom. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(8) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-N(3) bond length is 1.37 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(8), one N(4), and one H(9) atom. The C(9)-N(4) bond length is 1.35 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(10) atom. The C(10)-N(3) bond length is 1.32 Å. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12); one N(4); and two equivalent H(11,12) atoms. The C(11)-C(12) bond length is 1.52 Å. The C(11)-N(4) bond length is 1.47 Å. Both C(11)-H(11,12) bond lengths are 0.97 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(14) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(13) atom. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one H(15) atom. The C(15)-C(16) bond length is 1.34 Å. The C(15)-N(5) bond length is 1.37 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(6), and one H(16) atom. The C(16)-N(6) bond length is 1.36 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(17) atom. The C(17)-N(5) bond length is 1.32 Å. The C(17)-N(6) bond length is 1.33 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(19); one N(6); and two equivalent H(18,19) atoms. The C(18)-C(19) bond length is 1.50 Å. The C(18)-N(6) bond length is 1.48 Å. Both C(18)-H(18,19) bond lengths are 0.97 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(21) bond length is 1.38 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(19) and one H(20) atom. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(19) and one H(21) atom. The C(21)-H(21) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(10), and one C(8) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(15), and one C(17) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(18) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(11,12) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(18,19) is bonded in a single-bond geometry to one C(18) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. Linkers: 4 c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1. Metal clusters: 1 [Co]. The MOF has largest included sphere 4.60 A, density 1.11 g/cm3, surface area 5453.49 m2/g, accessible volume 0.39 cm3/g

JOSQEN_clean

CdC10N7H12 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(5) atoms to form CdN6 octahedra that share corners with two equivalent C(5)H2N2 tetrahedra, corners with two equivalent C(8)H2N2 tetrahedra, and corners with two equivalent C(9)H2N2 tetrahedra. Both Cd(1)-N(2) bond lengths are 2.29 Å. Both Cd(1)-N(3) bond lengths are 2.27 Å. Both Cd(1)-N(5) bond lengths are 2.43 Å. In the second Cd site, Cd(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(4) atoms. Both Cd(2)-N(1) bond lengths are 2.28 Å. Both Cd(2)-N(4) bond lengths are 2.45 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.41 Å. The C(1)-C(4) bond length is 1.39 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1) and one N(1) atom. The C(2)-N(1) bond length is 1.15 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one N(2) atom. The C(3)-N(2) bond length is 1.15 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one N(3) atom. The C(4)-N(3) bond length is 1.15 Å. In the fifth C site, C(5) is bonded to one N(4); one N(5); and two equivalent H(1,2) atoms to form CH2N2 tetrahedra that share a cornercorner with one Cd(1)N6 octahedra, a cornercorner with one C(6)H2N2 tetrahedra, a cornercorner with one C(7)H2N2 tetrahedra, a cornercorner with one C(8)H2N2 tetrahedra, and a cornercorner with one C(9)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. The C(5)-N(4) bond length is 1.48 Å. The C(5)-N(5) bond length is 1.49 Å. Both C(5)-H(1,2) bond lengths are 1.08 Å. In the sixth C site, C(6) is bonded to one N(4); one N(6); and two equivalent H(3,4) atoms to form corner-sharing CH2N2 tetrahedra. The C(6)-N(4) bond length is 1.51 Å. The C(6)-N(6) bond length is 1.47 Å. Both C(6)-H(3,4) bond lengths are 1.08 Å. In the seventh C site, C(7) is bonded to one N(4); one N(7); and two equivalent H(5,6) atoms to form corner-sharing CH2N2 tetrahedra. The C(7)-N(4) bond length is 1.50 Å. The C(7)-N(7) bond length is 1.47 Å. Both C(7)-H(5,6) bond lengths are 1.08 Å. In the eighth C site, C(8) is bonded to one N(5); one N(6); and two equivalent H(7,8) atoms to form CH2N2 tetrahedra that share a cornercorner with one Cd(1)N6 octahedra, a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(6)H2N2 tetrahedra, and a cornercorner with one C(9)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C(8)-N(5) bond length is 1.51 Å. The C(8)-N(6) bond length is 1.47 Å. Both C(8)-H(7,8) bond lengths are 1.08 Å. In the ninth C site, C(9) is bonded to one N(5), one N(7), one H(10), and one H(9) atom to form CH2N2 tetrahedra that share a cornercorner with one Cd(1)N6 octahedra, a cornercorner with one C(10)H2N2 tetrahedra, a cornercorner with one C(5)H2N2 tetrahedra, a cornercorner with one C(7)H2N2 tetrahedra, and a cornercorner with one C(8)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. The C(9)-N(5) bond length is 1.49 Å. The C(9)-N(7) bond length is 1.47 Å. The C(9)-H(10) bond length is 1.08 Å. The C(9)-H(9) bond length is 1.08 Å. In the tenth C site, C(10) is bonded to one N(6), one N(7), one H(11), and one H(12) atom to form corner-sharing CH2N2 tetrahedra. The C(10)-N(6) bond length is 1.46 Å. The C(10)-N(7) bond length is 1.47 Å. The C(10)-H(11) bond length is 1.08 Å. The C(10)-H(12) bond length is 1.08 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(2) atom. In the second N site, N(2) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(4) atom. In the fourth N site, N(4) is bonded to one Cd(2), one C(5), one C(6), and one C(7) atom to form distorted corner-sharing NCdC3 tetrahedra. In the fifth N site, N(5) is bonded to one Cd(1), one C(5), one C(8), and one C(9) atom to form distorted corner-sharing NCdC3 tetrahedra. In the sixth N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(10), one C(6), and one C(8) atom. In the seventh N site, N(7) is bonded in a trigonal non-coplanar geometry to one C(10), one C(7), and one C(9) atom. There are eight inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 C1N2CN3CN1CN(C2)C3. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.42 A, density 1.36 g/cm3, surface area 4019.27 m2/g, accessible volume 0.37 cm3/g

LIKDOA_clean

Cu3(C8O3)4 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a square pyramidal geometry to one Cu(1) and four equivalent O(1) atoms. The Cu(1)-Cu(1) bond length is 2.49 Å. All Cu(1)-O(1) bond lengths are 1.88 Å. There are five inequivalent C sites. In the first C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. The C(3)-C(2) bond length is 1.50 Å. Both C(3)-C(1) bond lengths are 1.43 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(3) and two equivalent O(1) atoms. Both C(2)-O(1) bond lengths are 1.30 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. All C(5)-C(4) bond lengths are 1.40 Å. In the fourth C site, C(1) is bonded in a bent 120 degrees geometry to one C(3) and one C(4) atom. The C(1)-C(4) bond length is 1.39 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(1) atoms. O(1) is bonded in a single-bond geometry to one Cu(1) and one C(2) atom. Linkers: 17 [O]C(=O)C1=[C]c2[c]c(C([O])=O)[c]c3[c]c(C([O])=O)[c]c(c23)[C]1 ,15 [O]C(=O)C1=[C]C2=[C]C(C([O])=O)=[C]C3=[C]C(C([O])=O)=[C]C(=[C]1)[C]23. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 18.48 A, density 0.54 g/cm3, surface area 3547.21 m2/g, accessible volume 1.53 cm3/g

VATXEU_clean

U(CO2)5 crystallizes in the hexagonal P6_3/mmc space group. U(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both U(1)-O(1) bond lengths are 2.46 Å. Both U(1)-O(2) bond lengths are 2.51 Å. Both U(1)-O(3) bond lengths are 2.45 Å. Both U(1)-O(4) bond lengths are 2.45 Å. Both U(1)-O(5) bond lengths are 2.44 Å. There are five inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(3) atoms. Both C(3)-O(3) bond lengths are 1.26 Å. In the second C site, C(4) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. Both C(4)-O(2) bond lengths are 1.26 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.26 Å. In the fourth C site, C(2) is bonded in a distorted bent 120 degrees geometry to two equivalent O(5) atoms. Both C(2)-O(5) bond lengths are 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4) atoms. Both C(5)-O(4) bond lengths are 1.30 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one U(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(2) atom. Linkers: 29 [O]C(=O)C([O])=O. Metal clusters: 12 [U]. The MOF has largest included sphere 7.39 A, density 2.25 g/cm3, surface area 1843.99 m2/g, accessible volume 0.22 cm3/g

UBUMAH_clean

Zn4C34H14O13 crystallizes in the orthorhombic Pna2_1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(10), one O(12), one O(2), and one O(6) atom to form corner-sharing ZnO5 square pyramids. The Zn(1)-O(1) bond length is 2.03 Å. The Zn(1)-O(10) bond length is 2.05 Å. The Zn(1)-O(12) bond length is 2.14 Å. The Zn(1)-O(2) bond length is 2.18 Å. The Zn(1)-O(6) bond length is 2.02 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(13), one O(4), and one O(8) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(1) bond length is 1.94 Å. The Zn(2)-O(13) bond length is 1.96 Å. The Zn(2)-O(4) bond length is 1.97 Å. The Zn(2)-O(8) bond length is 1.98 Å. In the third Zn site, Zn(3) is bonded in a distorted water-like geometry to one O(1), one O(11), and one O(7) atom. The Zn(3)-O(1) bond length is 1.98 Å. The Zn(3)-O(11) bond length is 2.00 Å. The Zn(3)-O(7) bond length is 2.08 Å. In the fourth Zn site, Zn(4) is bonded in a distorted single-bond geometry to one O(1), one O(3), and one O(5) atom. The Zn(4)-O(1) bond length is 1.92 Å. The Zn(4)-O(3) bond length is 1.96 Å. The Zn(4)-O(5) bond length is 2.00 Å. There are thirty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.21 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.44 Å. The C(2)-C(7) bond length is 1.31 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-C(8) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a linear geometry to one C(5) and one C(9) atom. The C(8)-C(9) bond length is 1.14 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.32 Å. The C(10)-C(15) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(16) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.42 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.44 Å. The C(14)-C(17) bond length is 1.48 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(4), and one O(5) atom. The C(16)-O(4) bond length is 1.21 Å. The C(16)-O(5) bond length is 1.31 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(6), and one O(7) atom. The C(17)-O(6) bond length is 1.25 Å. The C(17)-O(7) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(8), and one O(9) atom. The C(18)-C(19) bond length is 1.46 Å. The C(18)-O(8) bond length is 1.30 Å. The C(18)-O(9) bond length is 1.28 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.34 Å. The C(19)-C(24) bond length is 1.37 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(8) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one H(9) atom. The C(21)-C(22) bond length is 1.30 Å. The C(21)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.44 Å. The C(22)-C(25) bond length is 1.43 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(10) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(11) atom. The C(24)-H(11) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a linear geometry to one C(22) and one C(26) atom. The C(25)-C(26) bond length is 1.19 Å. In the twenty-sixth C site, C(26) is bonded in a distorted linear geometry to one C(25) and one C(27) atom. The C(26)-C(27) bond length is 1.46 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.36 Å. The C(27)-C(32) bond length is 1.40 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(12) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-H(12) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(33) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(33) bond length is 1.54 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(13) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(13) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(34) bond length is 1.38 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one H(14) atom. The C(32)-H(14) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(29), one O(10), and one O(11) atom. The C(33)-O(10) bond length is 1.27 Å. The C(33)-O(11) bond length is 1.25 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(12), and one O(13) atom. The C(34)-O(12) bond length is 1.28 Å. The C(34)-O(13) bond length is 1.31 Å. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. There are thirteen inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(34) atom. In the second O site, O(1) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(34) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(1) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(16) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the ninth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(17) atom. In the tenth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the eleventh O site, O(9) is bonded in a single-bond geometry to one C(18) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(33) atom. In the thirteenth O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(33) atom. Linkers: 8 [O]C(=O)c1ccc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc1. Metal clusters: 2 [C]1O[Zn]2O[C]O[Zn]3(O1)O[C]O[Zn]1O[C]O[Zn@](O[C]O2)(O[C]O3)O1 ,2 [C]1O[Zn]2O[C]O[Zn]3(O1)O[C]O[Zn]1O[C]O[Zn@@](O[C]O2)(O[C]O3)O1. The MOF has largest included sphere 7.09 A, density 0.85 g/cm3, surface area 3834.88 m2/g, accessible volume 0.74 cm3/g

QODHUO03_clean

Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.25 Å. The Ag(1)-N(2) bond length is 2.30 Å. The Ag(1)-N(9) bond length is 2.28 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.30 Å. The Ag(2)-N(7) bond length is 2.33 Å. The Ag(2)-N(8) bond length is 2.25 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(1)-C(5) bond length is 1.49 Å. The C(1)-N(4) bond length is 1.34 Å. The C(1)-N(6) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,11) atom. The C(2)-N(2) bond length is 1.34 Å. The C(2)-H(1,11) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(25), one C(5), and one H(2) atom. The C(3)-C(25) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(3) atom. The C(4)-N(8) bond length is 1.34 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(5)-C(9) bond length is 1.39 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(5) atom. The C(8)-N(7) bond length is 1.34 Å. The C(8)-H(5) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(16), one C(5), and one H(6) atom. The C(9)-C(16) bond length is 1.37 Å. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(23) and one H(7) atom. The C(10)-C(23) bond length is 1.39 Å. The C(10)-H(7) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(29), and one C(33) atom. The C(12)-C(13) bond length is 1.49 Å. The C(12)-C(29) bond length is 1.38 Å. The C(12)-C(33) bond length is 1.39 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one N(5), and one N(6) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.33 Å. In the eleventh C site, C(15) is bonded in a distorted trigonal planar geometry to one C(23), one N(4), and one N(5) atom. The C(15)-C(23) bond length is 1.49 Å. The C(15)-N(4) bond length is 1.34 Å. The C(15)-N(5) bond length is 1.34 Å. In the twelfth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(9) atom. The C(16)-N(1) bond length is 1.34 Å. The C(16)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,11) atom. The C(21)-N(2) bond length is 1.34 Å. The C(21)-H(1,11) bond length is 0.93 Å. In the fourteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(12) atom. The C(22)-N(9) bond length is 1.34 Å. The C(22)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(24) atom. The C(23)-C(24) bond length is 1.39 Å. In the sixteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(13) atom. The C(24)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(14) atom. The C(25)-N(1) bond length is 1.34 Å. The C(25)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(15) atom. The C(27)-N(8) bond length is 1.35 Å. The C(27)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(28)-N(9) bond length is 1.35 Å. The C(28)-H(16) bond length is 0.93 Å. In the twentieth C site, C(29) is bonded in a distorted single-bond geometry to one C(12) and one H(17,18) atom. The C(29)-H(17,18) bond length is 0.93 Å. In the twenty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(19) atom. The C(31)-N(7) bond length is 1.35 Å. The C(31)-H(19) bond length is 0.93 Å. In the twenty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one N(3), and one H(20) atom. The C(32)-C(33) bond length is 1.38 Å. The C(32)-N(3) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(12), one C(32), and one H(21) atom. The C(33)-H(21) bond length is 0.93 Å. In the twenty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(22) atom. The C(34)-N(3) bond length is 1.33 Å. The C(34)-H(22) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(27), and one C(4) atom. In the second N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(22), and one C(28) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(32), and one C(34) atom. In the fourth N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(25) atom. In the fifth N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(2), and one C(21) atom. In the sixth N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(15) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(31), and one C(8) atom. In the eighth N site, N(5) is bonded in a bent 120 degrees geometry to one C(13) and one C(15) atom. In the ninth N site, N(6) is bonded in a bent 120 degrees geometry to one C(1) and one C(13) atom. There are seventeen inequivalent H sites. In the first H site, H(1,11) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(6) is bonded in a distorted trigonal planar geometry to one C(14), one N(10), and one N(12) atom. The C(6)-C(14) bond length is 1.50 Å. The C(6)-N(10) bond length is 1.33 Å. The C(6)-N(12) bond length is 1.35 Å. In the second C site, C(7) is bonded in a distorted single-bond geometry to one C(19) and one H(4) atom. The C(7)-C(19) bond length is 1.40 Å. The C(7)-H(4) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(11)-C(14) bond length is 1.38 Å. The C(11)-H(8) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(30), and one C(6) atom. The C(14)-C(30) bond length is 1.39 Å. In the fifth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(10), and one N(11) atom. The C(17)-C(19) bond length is 1.49 Å. The C(17)-N(10) bond length is 1.35 Å. The C(17)-N(11) bond length is 1.33 Å. In the sixth C site, C(18) is bonded in a distorted single-bond geometry to one C(26) and one H(10,24) atom. The C(18)-C(26) bond length is 1.39 Å. The C(18)-H(10,24) bond length is 0.93 Å. In the seventh C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(35), and one C(7) atom. The C(19)-C(35) bond length is 1.39 Å. In the eighth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(26), one N(11), and one N(12) atom. The C(20)-C(26) bond length is 1.48 Å. The C(20)-N(11) bond length is 1.34 Å. The C(20)-N(12) bond length is 1.33 Å. In the ninth C site, C(26) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(36) atom. The C(26)-C(36) bond length is 1.39 Å. In the tenth C site, C(30) is bonded in a distorted single-bond geometry to one C(14) and one H(17,18) atom. The C(30)-H(17,18) bond length is 0.93 Å. In the eleventh C site, C(35) is bonded in a distorted single-bond geometry to one C(19) and one H(23) atom. The C(35)-H(23) bond length is 0.93 Å. In the twelfth C site, C(36) is bonded in a distorted single-bond geometry to one C(26) and one H(10,24) atom. The C(36)-H(10,24) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(17) and one C(6) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(17) and one C(20) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(20) and one C(6) atom. There are five inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(10,24) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(17,18) is bonded in a single-bond geometry to one C(29) atom. In the fifth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.01 A, density 1.33 g/cm3, surface area 3975.70 m2/g, accessible volume 0.31 cm3/g

CIFDUS_clean

MnH6(C3O)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(6) atom. The Mn(1)-O(1) bond length is 2.29 Å. The Mn(1)-O(4) bond length is 2.09 Å. The Mn(1)-O(6) bond length is 2.09 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Mn(2)-O(1) bond lengths are 2.22 Å. Both Mn(2)-O(3) bond lengths are 2.16 Å. Both Mn(2)-O(5) bond lengths are 2.16 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-C(5) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. The C(4)-C(4) bond length is 1.43 Å. The C(4)-C(6) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.36 Å. The C(8)-C(9) bond length is 1.41 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(10)-C(12) bond length is 1.42 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(12)-C(12) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-O(5) bond length is 1.24 Å. The C(13)-O(6) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(17) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(7) atom. The C(15)-C(16) bond length is 1.42 Å. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(18) atom. The C(16)-C(16) bond length is 1.40 Å. The C(16)-C(18) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(13) atom. Linkers: 7 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 6.08 A, density 0.98 g/cm3, surface area 4272.44 m2/g, accessible volume 0.63 cm3/g

VAMQIJ_clean

V3P2(HO7)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms. The V(1)-O(1) bond length is 1.66 Å. The V(1)-O(3) bond length is 1.94 Å. The V(1)-O(4) bond length is 2.21 Å. The V(1)-O(5) bond length is 1.97 Å. There is one shorter (1.64 Å) and one longer (2.26 Å) V(1)-O(2) bond length. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both V(2)-O(1) bond lengths are 2.23 Å. Both V(2)-O(4) bond lengths are 1.64 Å. Both V(2)-O(6) bond lengths are 1.95 Å. P(1) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(6), and one O(7) atom. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.54 Å. H(1) is bonded in a bent 150 degrees geometry to one H(1) and one O(7) atom. The H(1)-H(1) bond length is 0.34 Å. The H(1)-O(7) bond length is 1.06 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one V(2) and one P(1) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. In the sixth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. Linkers: 8 [O]P([O])(=O)O. Metal clusters: 12 [V]. The MOF has largest included sphere 4.87 A, density 1.83 g/cm3, surface area 2238.71 m2/g, accessible volume 0.26 cm3/g

BIQFOW_clean

Ga3(PO4)3F crystallizes in the triclinic P-1 space group. There are six inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one Ga(3)O4F2 octahedra. The Ga(1)-O(1) bond length is 1.95 Å. The Ga(1)-O(2) bond length is 1.94 Å. The Ga(1)-O(3) bond length is 1.90 Å. The Ga(1)-O(4) bond length is 1.88 Å. The Ga(1)-F(1) bond length is 1.96 Å. The Ga(1)-F(2) bond length is 1.98 Å. In the second Ga site, Ga(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form GaO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Ga(2)-O(5) bond length is 1.84 Å. The Ga(2)-O(6) bond length is 1.82 Å. The Ga(2)-O(7) bond length is 1.81 Å. The Ga(2)-O(8) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(11), one O(12), one O(9), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and an edgeedge with one Ga(1)O4F2 octahedra. The Ga(3)-O(10) bond length is 1.93 Å. The Ga(3)-O(11) bond length is 1.90 Å. The Ga(3)-O(12) bond length is 1.95 Å. The Ga(3)-O(9) bond length is 1.91 Å. The Ga(3)-F(1) bond length is 1.97 Å. The Ga(3)-F(2) bond length is 1.97 Å. In the fourth Ga site, Ga(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Ga(4)-O(13) bond length is 1.82 Å. The Ga(4)-O(14) bond length is 1.81 Å. The Ga(4)-O(15) bond length is 1.83 Å. The Ga(4)-O(16) bond length is 1.83 Å. In the fifth Ga site, Ga(5) is bonded to one O(17), one O(18), one O(19), and one O(20) atom to form GaO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Ga(5)-O(17) bond length is 1.80 Å. The Ga(5)-O(18) bond length is 1.82 Å. The Ga(5)-O(19) bond length is 1.82 Å. The Ga(5)-O(20) bond length is 1.82 Å. In the sixth Ga site, Ga(6) is bonded to one O(21), one O(22), one O(23), and one O(24) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(6)O4 tetrahedra. The Ga(6)-O(21) bond length is 1.82 Å. The Ga(6)-O(22) bond length is 1.81 Å. The Ga(6)-O(23) bond length is 1.82 Å. The Ga(6)-O(24) bond length is 1.80 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(2), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F2 octahedra, a cornercorner with one Ga(4)O4 tetrahedra, and a cornercorner with one Ga(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The P(1)-O(12) bond length is 1.53 Å. The P(1)-O(13) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(23) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(14), one O(20), one O(22), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(4)O4 tetrahedra, a cornercorner with one Ga(5)O4 tetrahedra, and a cornercorner with one Ga(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(2)-O(14) bond length is 1.53 Å. The P(2)-O(20) bond length is 1.54 Å. The P(2)-O(22) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(18), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, and a cornercorner with one Ga(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The P(3)-O(1) bond length is 1.53 Å. The P(3)-O(10) bond length is 1.52 Å. The P(3)-O(18) bond length is 1.56 Å. The P(3)-O(6) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(15), one O(24), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and a cornercorner with one Ga(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(24) bond length is 1.52 Å. The P(4)-O(4) bond length is 1.52 Å. The P(4)-O(8) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(16), one O(17), one O(5), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and a cornercorner with one Ga(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The P(5)-O(16) bond length is 1.54 Å. The P(5)-O(17) bond length is 1.52 Å. The P(5)-O(5) bond length is 1.55 Å. The P(5)-O(9) bond length is 1.51 Å. In the sixth P site, P(6) is bonded to one O(11), one O(19), one O(21), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4F2 octahedra, a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(5)O4 tetrahedra, and a cornercorner with one Ga(6)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. The P(6)-O(11) bond length is 1.51 Å. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(21) bond length is 1.54 Å. The P(6)-O(7) bond length is 1.52 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(6) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(2) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(5) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ga(5) and one P(5) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Ga(5) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Ga(5) and one P(6) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Ga(5) and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Ga(6) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ga(6) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Ga(6) and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ga(6) and one P(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Ga(1) and one Ga(3) atom. In the second F site, F(2) is bonded in a water-like geometry to one Ga(1) and one Ga(3) atom. Linkers: 12 [O]P([O])([O])=O. Metal clusters: 12 [Ga]. The MOF has largest included sphere 5.88 A, density 2.24 g/cm3, surface area 2060.63 m2/g, accessible volume 0.20 cm3/g

IJEYON_clean

CuH12(CN2)12 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(8), and two equivalent N(9) atoms. Both Cu(1)-N(1) bond lengths are 2.39 Å. Both Cu(1)-N(8) bond lengths are 2.01 Å. Both Cu(1)-N(9) bond lengths are 2.03 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(6), one N(7), and one H(3) atom. The C(3)-N(6) bond length is 1.38 Å. The C(3)-N(7) bond length is 1.30 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(6), one N(8), and one H(4) atom. The C(4)-N(6) bond length is 1.35 Å. The C(4)-N(8) bond length is 1.29 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(11), one N(9), and one H(5) atom. The C(5)-N(11) bond length is 1.37 Å. The C(5)-N(9) bond length is 1.31 Å. The C(5)-H(5) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(6) atom. The C(6)-N(10) bond length is 1.30 Å. The C(6)-N(11) bond length is 1.36 Å. The C(6)-H(6) bond length is 0.95 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.41 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(3) and one N(5) atom. The N(4)-N(5) bond length is 1.24 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.40 Å. In the sixth N site, N(6) is bonded in a distorted water-like geometry to one C(3), one C(4), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted water-like geometry to one C(3) and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(4), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(5), and one N(10) atom. The N(9)-N(10) bond length is 1.40 Å. In the tenth N site, N(10) is bonded in a water-like geometry to one C(6) and one N(9) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(5), one C(6), and one N(12) atom. The N(11)-N(12) bond length is 1.38 Å. In the twelfth N site, N(12) is bonded in a water-like geometry to one N(11) and one N(12) atom. The N(12)-N(12) bond length is 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. Linkers: 6 c1nncn1[N][N]n1cnnc1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 4.13 A, density 1.29 g/cm3, surface area 4275.05 m2/g, accessible volume 0.33 cm3/g

IPIVOT_clean

CuC11H9O6 crystallizes in the trigonal P-3m1 space group. Cu(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Cu(1)-O(2) bond lengths are 1.96 Å. Both Cu(1)-O(3) bond lengths are 1.96 Å. There are seven inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6) and two equivalent O(1) atoms. The C(5)-C(6) bond length is 1.51 Å. Both C(5)-O(1) bond lengths are 1.25 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(1) atoms. Both C(6)-C(1) bond lengths are 1.38 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(5) atom. Both C(7)-C(2) bond lengths are 1.39 Å. The C(7)-H(5) bond length is 0.93 Å. In the fourth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.49 Å. In the sixth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.25 Å. In the seventh C site, C(4) is bonded in a 5-coordinate geometry to one H(3), one H(4), two equivalent H(2), and one O(1) atom. The C(4)-H(3) bond length is 0.96 Å. The C(4)-H(4) bond length is 0.96 Å. There is one shorter (0.96 Å) and one longer (1.15 Å) C(4)-H(2) bond length. The C(4)-O(1) bond length is 1.43 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to two equivalent C(4) and one H(2) atom. The H(2)-H(2) bond length is 0.65 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. Linkers: 1 CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C]OC.CO[C]OC.[CH3].[CH3].[O][C]=O ,1 COC(=O)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH3] ,1 CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C]OC.CO[C]OC.CO[C]OC ,1 CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C]=O.CO[C]=O.CO[C]OC.[CH3].[CH3].[CH3].[CH3].[O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,1 COC(=O)c1cc(C([O])=O)cc(C([O])=O)c1.COC(=O)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.CO[C](OC)c1cc(C([O])=O)cc(C([O])=O)c1.[CH3].[CH3]. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.22 A, density 1.46 g/cm3, surface area 3784.18 m2/g, accessible volume 0.30 cm3/g

WASMIP01_clean

FeC17N9H8S2 crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The Fe(1)-N(1) bond length is 2.21 Å. The Fe(1)-N(2) bond length is 2.22 Å. The Fe(1)-N(3) bond length is 2.16 Å. The Fe(1)-N(4) bond length is 2.15 Å. The Fe(1)-N(5) bond length is 2.13 Å. The Fe(1)-N(6) bond length is 2.14 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(7), and one S(2) atom. The C(6)-C(7) bond length is 1.35 Å. The C(6)-S(2) bond length is 1.74 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one S(1) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-S(1) bond length is 1.75 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.36 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(7) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(13), one S(1), and one S(2) atom. The C(13)-C(13) bond length is 1.33 Å. The C(13)-S(1) bond length is 1.75 Å. The C(13)-S(2) bond length is 1.76 Å. In the fourteenth C site, C(14) is bonded in a linear geometry to one N(3) and one N(8) atom. The C(14)-N(3) bond length is 1.15 Å. The C(14)-N(8) bond length is 1.30 Å. In the fifteenth C site, C(15) is bonded in a linear geometry to one N(4) and one N(8) atom. The C(15)-N(4) bond length is 1.14 Å. The C(15)-N(8) bond length is 1.30 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one N(5), one N(7), and one N(9) atom. The C(16)-N(5) bond length is 1.11 Å. The C(16)-N(7) bond length is 1.41 Å. The C(16)-N(9) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a 3-coordinate geometry to one N(6), one N(7), and one N(9) atom. The C(17)-N(6) bond length is 1.09 Å. The C(17)-N(7) bond length is 1.36 Å. The C(17)-N(9) bond length is 1.41 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(11) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(14) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Fe(1) and one C(15) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Fe(1) and one C(16) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one C(17) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one C(16), one C(17), and one N(9) atom. The N(7)-N(9) bond length is 1.10 Å. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(16), one C(17), and one N(7) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(13) and one C(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(13) and one C(6) atom. Linkers: 2 c1cc(C2=C(c3ccncc3)SC(=C3SC(c4ccncc4)=C(c4ccncc4)S3)S2)ccn1 ,4 [N]=C1N2C(=[N])N12. Metal clusters: 4 [Fe]. The MOF has largest included sphere 4.84 A, density 1.33 g/cm3, surface area 4455.29 m2/g, accessible volume 0.28 cm3/g

FUWXOL_SL

ZnH2(CN2)5 crystallizes in the orthorhombic P2_12_12_1 space group. Zn(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(10), one N(4), one N(6), and one N(7) atom. The Zn(1)-N(1) bond length is 2.20 Å. The Zn(1)-N(10) bond length is 2.04 Å. The Zn(1)-N(4) bond length is 2.03 Å. The Zn(1)-N(6) bond length is 2.11 Å. The Zn(1)-N(7) bond length is 2.08 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.89 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one N(2) atom. The C(2)-C(3) bond length is 1.45 Å. The C(2)-C(4) bond length is 1.37 Å. The C(2)-N(2) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(3), and one N(6) atom. The C(3)-N(3) bond length is 1.32 Å. The C(3)-N(6) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.44 Å. The C(4)-N(1) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(10), and one N(7) atom. The C(5)-N(10) bond length is 1.32 Å. The C(5)-N(7) bond length is 1.33 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one H(2) atom. The N(2)-H(2) bond length is 1.11 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(3) and one N(4) atom. The N(3)-N(4) bond length is 1.34 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one N(3), and one N(5) atom. The N(4)-N(5) bond length is 1.30 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one N(4) and one N(6) atom. The N(5)-N(6) bond length is 1.33 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(3), and one N(5) atom. In the seventh N site, N(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1), one C(5), and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the eighth N site, N(8) is bonded in a water-like geometry to one N(7) and one N(9) atom. The N(8)-N(9) bond length is 1.32 Å. In the ninth N site, N(9) is bonded in a distorted water-like geometry to one N(10) and one N(8) atom. The N(9)-N(10) bond length is 1.36 Å. In the tenth N site, N(10) is bonded in a distorted bent 120 degrees geometry to one Zn(1), one C(5), and one N(9) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. Linkers: 4 c1nc(C2=NN=N[N]2)c(C2=NN=N[N]2)[nH]1. Metal clusters: 4 [Zn]. The MOF has largest included sphere 4.77 A, density 1.50 g/cm3, surface area 3293.72 m2/g, accessible volume 0.33 cm3/g

BARZAW_clean

Zn2C27H15(NO4)2(CH)7 crystallizes in the trigonal R-3c space group. The structure consists of one hundred and twenty-six 02329_fluka molecules inside a Zn2C27H15(NO4)2 framework. In the Zn2C27H15(NO4)2 framework, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(3) bond length is 2.11 Å. The Zn(1)-O(4) bond length is 2.03 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(16), and one C(3) atom. The C(2)-C(16) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(4) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-O(2) bond length is 1.25 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(18), one C(4), and one C(6) atom. The C(5)-C(18) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(19), one C(5), and one H(2) atom. The C(6)-C(19) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(13) and one H(3) atom. The C(7)-C(13) bond length is 1.36 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(12) and one H(4) atom. The C(8)-C(12) bond length is 1.41 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(8) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(14) bond length is 1.42 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(7), and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one N(1) atom. The C(14)-N(1) bond length is 1.38 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(10) atom. The C(16)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a single-bond geometry to two equivalent C(5) and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a distorted trigonal planar geometry to two equivalent C(6) and one H(13) atom. The C(19)-H(13) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(14) atom. There are nine inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the second H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 7.74 A, density 1.48 g/cm3, surface area 4336.46 m2/g, accessible volume 0.24 cm3/g

HIHGIQ_clean

Co2C24H15(NO4)2(CH)8C4H3C9H8O4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixty-four 02329_fluka molecules; eight 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; eight isobutylene molecules; and eight Co2C24H15(NO4)2 clusters. In each Co2C24H15(NO4)2 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(11), one O(5), and one O(9) atom. The Co(1)-N(1) bond length is 2.08 Å. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(11) bond length is 2.04 Å. The Co(1)-O(5) bond length is 1.99 Å. The Co(1)-O(9) bond length is 2.02 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one N(2), one O(12), one O(2), one O(6), and one O(8) atom. The Co(2)-N(2) bond length is 2.04 Å. The Co(2)-O(12) bond length is 2.00 Å. The Co(2)-O(2) bond length is 2.00 Å. The Co(2)-O(6) bond length is 2.12 Å. The Co(2)-O(8) bond length is 2.04 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1,4) atom. The C(3)-H(1,4) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(1,4) atom. The C(7)-H(1,4) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(10) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-H(10) bond length is 0.93 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-C(17) bond length is 1.50 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(16) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(25) bond length is 1.50 Å. In the ninth C site, C(23) is bonded in a single-bond geometry to one C(22) and one H(17) atom. The C(23)-H(17) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(11) atom. The C(15)-H(11) bond length is 0.93 Å. In the eleventh C site, C(25) is bonded in a bent 120 degrees geometry to one C(22), one O(8), and one O(9) atom. The C(25)-O(8) bond length is 1.26 Å. The C(25)-O(9) bond length is 1.27 Å. In the twelfth C site, C(17) is bonded in a bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.27 Å. The C(17)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(22) atom. The C(29)-C(30) bond length is 1.36 Å. The C(29)-H(22) bond length is 0.93 Å. In the fourteenth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-C(33) bond length is 1.50 Å. In the fifteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(23) atom. The C(31)-H(23) bond length is 0.93 Å. In the sixteenth C site, C(33) is bonded in a bent 120 degrees geometry to one C(30), one O(11), and one O(12) atom. The C(33)-O(11) bond length is 1.25 Å. The C(33)-O(12) bond length is 1.27 Å. In the seventeenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(25) atom. The C(34)-N(2) bond length is 1.33 Å. The C(34)-H(25) bond length is 0.93 Å. In the eighteenth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(28) atom. The C(38)-N(2) bond length is 1.31 Å. The C(38)-H(28) bond length is 0.93 Å. In the nineteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(30) atom. The C(40)-C(41) bond length is 1.47 Å. The C(40)-H(30) bond length is 0.93 Å. In the twentieth C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(45) atom. The C(41)-C(42) bond length is 1.38 Å. The C(41)-C(45) bond length is 1.34 Å. In the twenty-first C site, C(42) is bonded in a single-bond geometry to one C(41), one C(43), and one H(31) atom. The C(42)-C(43) bond length is 1.37 Å. The C(42)-H(31) bond length is 0.93 Å. In the twenty-second C site, C(43) is bonded in a distorted trigonal planar geometry to one C(42), one N(1), and one H(32) atom. The C(43)-N(1) bond length is 1.33 Å. The C(43)-H(32) bond length is 0.93 Å. In the twenty-third C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(33) atom. The C(44)-N(1) bond length is 1.30 Å. The C(44)-H(33) bond length is 0.93 Å. In the twenty-fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(41) and one H(34) atom. The C(45)-H(34) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(43), and one C(44) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(34), and one C(38) atom. There are fourteen inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the sixth H site, H(25) is bonded in a single-bond geometry to one C(34) atom. In the seventh H site, H(22) is bonded in a single-bond geometry to one C(29) atom. In the eighth H site, H(28) is bonded in a single-bond geometry to one C(38) atom. In the ninth H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(30) is bonded in a single-bond geometry to one C(40) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one C(42) atom. In the twelfth H site, H(32) is bonded in a single-bond geometry to one C(43) atom. In the thirteenth H site, H(33) is bonded in a single-bond geometry to one C(44) atom. In the fourteenth H site, H(34) is bonded in a single-bond geometry to one C(45) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(17) atom. In the fifth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(25) atom. In the sixth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(1) and one C(25) atom. In the seventh O site, O(11) is bonded in a bent 120 degrees geometry to one Co(1) and one C(33) atom. In the eighth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one C(33) atom. Linkers: 4 [O]C(=O)c1ccc(OCC(COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)cc1 ,4 C(=C/c1ccncc1)\c1ccncc1. Metal clusters: 4 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: pts. The MOF has largest included sphere 7.45 A, density 0.90 g/cm3, surface area 4479.65 m2/g, accessible volume 0.65 cm3/g

WITJOA_clean

Mn3C24H13O13(C6H4SO2)3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve di-isopropenylsulfon molecules and two Mn3C24H13O13 clusters. In each Mn3C24H13O13 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, a cornercorner with one Mn(3)O5 square pyramid, and an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-67°. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(2) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(5) bond length is 2.21 Å. There is one shorter (2.17 Å) and one longer (2.20 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and a cornercorner with one Mn(3)O5 square pyramid. The corner-sharing octahedral tilt angles range from 51-67°. The Mn(2)-O(3) bond length is 2.08 Å. The Mn(2)-O(5) bond length is 2.36 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-O(7) bond length is 2.17 Å. The Mn(2)-O(8) bond length is 2.23 Å. The Mn(2)-O(9) bond length is 2.25 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(12), one O(13), and one O(3) atom to form corner-sharing MnO5 square pyramids. The corner-sharing octahedral tilt angles range from 66-67°. The Mn(3)-O(10) bond length is 2.16 Å. The Mn(3)-O(11) bond length is 2.16 Å. The Mn(3)-O(12) bond length is 2.18 Å. The Mn(3)-O(13) bond length is 2.19 Å. The Mn(3)-O(3) bond length is 2.14 Å. There are twenty-four inequivalent C sites. In the first C site, C(17) is bonded in a single-bond geometry to one C(16) and one H(10) atom. The C(17)-C(16) bond length is 1.38 Å. The C(17)-H(10) bond length is 0.93 Å. In the second C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(13) atom. The C(21)-C(16) bond length is 1.40 Å. The C(21)-H(13) bond length is 0.93 Å. In the third C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(24)-C(25) bond length is 1.41 Å. The C(24)-H(15) bond length is 0.93 Å. In the fourth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-C(28) bond length is 1.52 Å. In the fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(26)-H(16) bond length is 0.93 Å. In the sixth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(12), and one O(2) atom. The C(28)-O(12) bond length is 1.25 Å. The C(28)-O(2) bond length is 1.26 Å. In the seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(4), and one O(8) atom. The C(29)-C(30) bond length is 1.51 Å. The C(29)-O(4) bond length is 1.28 Å. The C(29)-O(8) bond length is 1.25 Å. In the eighth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(35) bond length is 1.37 Å. In the ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(18) atom. The C(31)-H(18) bond length is 0.93 Å. In the tenth C site, C(35) is bonded in a distorted single-bond geometry to one C(30) and one H(21) atom. The C(35)-H(21) bond length is 0.93 Å. In the eleventh C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(23) atom. The C(38)-C(39) bond length is 1.38 Å. The C(38)-H(23) bond length is 0.93 Å. In the twelfth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.38 Å. The C(39)-C(42) bond length is 1.50 Å. In the thirteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(24) atom. The C(40)-H(24) bond length is 0.93 Å. In the fourteenth C site, C(42) is bonded in a bent 120 degrees geometry to one C(39), one O(10), and one O(6) atom. The C(42)-O(10) bond length is 1.26 Å. The C(42)-O(6) bond length is 1.26 Å. In the fifteenth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(5), and one O(9) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(5) bond length is 1.26 Å. The C(1)-O(9) bond length is 1.25 Å. In the sixteenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.40 Å. In the seventeenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the eighteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(7) bond length is 0.93 Å. In the twentieth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-C(14) bond length is 1.52 Å. In the twenty-first C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the twenty-second C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(7) atom. The C(14)-O(11) bond length is 1.25 Å. The C(14)-O(7) bond length is 1.25 Å. In the twenty-third C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(13) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(13) bond length is 1.24 Å. In the twenty-fourth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(35) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(38) atom. In the thirteenth H site, H(24) is bonded in a single-bond geometry to one C(40) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(15) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(28) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), one Mn(3), and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one C(29) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(42) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(14) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(29) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Mn(2) and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(3) and one C(42) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(28) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(15) atom. Linkers: 12 [O]C(=O)c1ccc(S(=O)(=O)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O[Mn]123O[C]O[Mn]4(O[C]O[Mn]5(O[C]O4)O[C]O[Mn]4(O)(O[C]O5)O[C]O[Mn]5(O[C]O[Mn](O[C]O5)(O[C]O1)O[C]O2)O[C]O4)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 6.21 A, density 1.03 g/cm3, surface area 4127.12 m2/g, accessible volume 0.52 cm3/g

SAQZOB_clean

Cd2H51(C33O8)2(CH2)7(CH3)8(CH)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve 02329_fluka molecules, twenty-eight 02329_fluka molecules, and thirty-two 02329_fluka molecules inside a Cd2H51(C33O8)2 framework. In the Cd2H51(C33O8)2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(2), one O(6), one O(7), and one O(9) atom. The Cd(1)-O(1) bond length is 2.46 Å. The Cd(1)-O(14) bond length is 2.29 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(6) bond length is 2.26 Å. The Cd(1)-O(7) bond length is 2.67 Å. The Cd(1)-O(9) bond length is 2.31 Å. In the second Cd site, Cd(2) is bonded in a distorted octahedral geometry to one O(1), one O(10), one O(14), one O(15), one O(7), and one O(9) atom. The Cd(2)-O(1) bond length is 2.27 Å. The Cd(2)-O(10) bond length is 2.31 Å. The Cd(2)-O(14) bond length is 2.40 Å. The Cd(2)-O(15) bond length is 2.38 Å. The Cd(2)-O(7) bond length is 2.32 Å. The Cd(2)-O(9) bond length is 2.53 Å. There are sixty-six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(42), and one C(5) atom. The C(4)-C(42) bond length is 1.53 Å. The C(4)-C(5) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one O(3) atom. The C(5)-C(9) bond length is 1.39 Å. The C(5)-O(3) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(2,3) and one O(3) atom. Both C(6)-H(2,3) bond lengths are 0.99 Å. The C(6)-O(3) bond length is 1.46 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(11) bond length is 1.53 Å. In the eighth C site, C(10) is bonded in a single-bond geometry to one C(2), one C(9), and one H(9) atom. The C(10)-H(9) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a water-like geometry to one C(12), one C(9), one H(10), and one H(11) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-H(10) bond length is 0.99 Å. The C(11)-H(11) bond length is 0.99 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(17) bond length is 1.40 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(12) atom. The C(13)-H(12) bond length is 0.95 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(14) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.53 Å. In the fourteenth C site, C(17) is bonded in a single-bond geometry to one C(12), one C(16), and one O(4) atom. The C(17)-O(4) bond length is 1.38 Å. In the fifteenth C site, C(18) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(15,16) and one O(4) atom. Both C(18)-H(15,16) bond lengths are 0.99 Å. The C(18)-O(4) bond length is 1.44 Å. In the sixteenth C site, C(21) is bonded in a water-like geometry to one C(16), one C(22), one H(22), and one H(23) atom. The C(21)-C(22) bond length is 1.50 Å. The C(21)-H(22) bond length is 0.99 Å. The C(21)-H(23) bond length is 0.99 Å. In the seventeenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(28) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(28) bond length is 1.41 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(24) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-H(24) bond length is 0.95 Å. In the nineteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.50 Å. The C(24)-C(26) bond length is 1.38 Å. In the twentieth C site, C(25) is bonded in a bent 120 degrees geometry to one C(24), one O(6), and one O(7) atom. The C(25)-O(6) bond length is 1.26 Å. The C(25)-O(7) bond length is 1.26 Å. In the twenty-first C site, C(26) is bonded in a distorted single-bond geometry to one C(24), one C(27), and one H(25) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(25) bond length is 0.95 Å. In the twenty-second C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-C(32) bond length is 1.50 Å. In the twenty-third C site, C(28) is bonded in a distorted single-bond geometry to one C(22), one C(27), and one O(5) atom. The C(28)-O(5) bond length is 1.37 Å. In the twenty-fourth C site, C(29) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(26,27) and one O(5) atom. Both C(29)-H(26,27) bond lengths are 0.99 Å. The C(29)-O(5) bond length is 1.41 Å. In the twenty-fifth C site, C(32) is bonded in a water-like geometry to one C(27); one C(33); and two equivalent H(33,34) atoms. The C(32)-C(33) bond length is 1.54 Å. Both C(32)-H(33,34) bond lengths are 0.99 Å. In the twenty-sixth C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(38) atom. The C(33)-C(34) bond length is 1.36 Å. The C(33)-C(38) bond length is 1.41 Å. In the twenty-seventh C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(35) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(35) bond length is 0.95 Å. In the twenty-eighth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one H(36) atom. The C(35)-C(36) bond length is 1.41 Å. The C(35)-H(36) bond length is 0.95 Å. In the twenty-ninth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(37) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-H(37) bond length is 0.95 Å. In the thirtieth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(42) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(42) bond length is 1.53 Å. In the thirty-first C site, C(38) is bonded in a distorted single-bond geometry to one C(33), one C(37), and one O(8) atom. The C(38)-O(8) bond length is 1.36 Å. In the thirty-second C site, C(39) is bonded in a distorted tetrahedral geometry to one C(40), one H(38), one H(39), and one O(8) atom. The C(39)-C(40) bond length is 1.27 Å. The C(39)-H(38) bond length is 0.99 Å. The C(39)-H(39) bond length is 0.99 Å. The C(39)-O(8) bond length is 1.52 Å. In the thirty-third C site, C(40) is bonded in a distorted water-like geometry to one C(39), one H(40), and one H(41) atom. The C(40)-H(40) bond length is 0.99 Å. The C(40)-H(41) bond length is 0.99 Å. In the thirty-fourth C site, C(42) is bonded in a water-like geometry to one C(37); one C(4); and two equivalent H(45,46) atoms. Both C(42)-H(45,46) bond lengths are 0.99 Å. In the thirty-fifth C site, C(43) is bonded in a bent 120 degrees geometry to one C(44), one O(10), and one O(9) atom. The C(43)-C(44) bond length is 1.47 Å. The C(43)-O(10) bond length is 1.25 Å. The C(43)-O(9) bond length is 1.28 Å. In the thirty-sixth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(52) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(52) bond length is 1.41 Å. In the thirty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44), one C(46), and one H(47) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-H(47) bond length is 0.95 Å. In the thirty-eighth C site, C(46) is bonded in a trigonal planar geometry to one C(45), one C(47), and one C(84) atom. The C(46)-C(47) bond length is 1.41 Å. The C(46)-C(84) bond length is 1.52 Å. In the thirty-ninth C site, C(47) is bonded in a distorted single-bond geometry to one C(46), one C(51), and one O(11) atom. The C(47)-C(51) bond length is 1.39 Å. The C(47)-O(11) bond length is 1.38 Å. In the fortieth C site, C(48) is bonded in a distorted trigonal non-coplanar geometry to one H(48), one H(49), and one O(11) atom. The C(48)-H(48) bond length is 0.99 Å. The C(48)-H(49) bond length is 0.99 Å. The C(48)-O(11) bond length is 1.53 Å. In the forty-first C site, C(51) is bonded in a trigonal planar geometry to one C(47), one C(52), and one C(53) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-C(53) bond length is 1.52 Å. In the forty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(44), one C(51), and one H(55) atom. The C(52)-H(55) bond length is 0.95 Å. In the forty-third C site, C(53) is bonded in a water-like geometry to one C(51), one C(54), one H(56), and one H(57) atom. The C(53)-C(54) bond length is 1.52 Å. The C(53)-H(56) bond length is 0.99 Å. The C(53)-H(57) bond length is 0.99 Å. In the forty-fourth C site, C(54) is bonded in a trigonal planar geometry to one C(53), one C(55), and one C(59) atom. The C(54)-C(55) bond length is 1.36 Å. The C(54)-C(59) bond length is 1.40 Å. In the forty-fifth C site, C(55) is bonded in a distorted single-bond geometry to one C(54) and one H(58) atom. The C(55)-H(58) bond length is 0.95 Å. In the forty-sixth C site, C(57) is bonded in a distorted single-bond geometry to one C(58) and one H(60) atom. The C(57)-C(58) bond length is 1.41 Å. The C(57)-H(60) bond length is 0.95 Å. In the forty-seventh C site, C(58) is bonded in a trigonal planar geometry to one C(57), one C(59), and one C(63) atom. The C(58)-C(59) bond length is 1.39 Å. The C(58)-C(63) bond length is 1.52 Å. In the forty-eighth C site, C(59) is bonded in a distorted single-bond geometry to one C(54), one C(58), and one O(12) atom. The C(59)-O(12) bond length is 1.38 Å. In the forty-ninth C site, C(60) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(61,62) and one O(12) atom. Both C(60)-H(61,62) bond lengths are 0.99 Å. The C(60)-O(12) bond length is 1.43 Å. In the fiftieth C site, C(63) is bonded in a water-like geometry to one C(58), one C(64), one H(68), and one H(69) atom. The C(63)-C(64) bond length is 1.50 Å. The C(63)-H(68) bond length is 0.99 Å. The C(63)-H(69) bond length is 0.99 Å. In the fifty-first C site, C(64) is bonded in a trigonal planar geometry to one C(63), one C(65), and one C(70) atom. The C(64)-C(65) bond length is 1.40 Å. The C(64)-C(70) bond length is 1.41 Å. In the fifty-second C site, C(65) is bonded in a distorted single-bond geometry to one C(64), one C(66), and one H(70) atom. The C(65)-C(66) bond length is 1.39 Å. The C(65)-H(70) bond length is 0.95 Å. In the fifty-third C site, C(66) is bonded in a trigonal planar geometry to one C(65), one C(67), and one C(68) atom. The C(66)-C(67) bond length is 1.49 Å. The C(66)-C(68) bond length is 1.39 Å. In the fifty-fourth C site, C(67) is bonded in a bent 120 degrees geometry to one C(66), one O(14), and one O(15) atom. The C(67)-O(14) bond length is 1.27 Å. The C(67)-O(15) bond length is 1.25 Å. In the fifty-fifth C site, C(68) is bonded in a distorted single-bond geometry to one C(66), one C(69), and one H(71) atom. The C(68)-C(69) bond length is 1.40 Å. The C(68)-H(71) bond length is 0.95 Å. In the fifty-sixth C site, C(69) is bonded in a trigonal planar geometry to one C(68), one C(70), and one C(74) atom. The C(69)-C(70) bond length is 1.39 Å. The C(69)-C(74) bond length is 1.55 Å. In the fifty-seventh C site, C(70) is bonded in a distorted single-bond geometry to one C(64), one C(69), and one O(13) atom. The C(70)-O(13) bond length is 1.37 Å. In the fifty-eighth C site, C(71) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(72,73) and one O(13) atom. Both C(71)-H(72,73) bond lengths are 0.99 Å. The C(71)-O(13) bond length is 1.53 Å. In the fifty-ninth C site, C(74) is bonded in a water-like geometry to one C(69), one C(75), one H(79), and one H(80) atom. The C(74)-C(75) bond length is 1.50 Å. The C(74)-H(79) bond length is 0.99 Å. The C(74)-H(80) bond length is 0.99 Å. In the sixtieth C site, C(75) is bonded in a trigonal planar geometry to one C(74), one C(76), and one C(80) atom. The C(75)-C(76) bond length is 1.42 Å. The C(75)-C(80) bond length is 1.39 Å. In the sixty-first C site, C(76) is bonded in a distorted single-bond geometry to one C(75) and one H(81) atom. The C(76)-H(81) bond length is 0.95 Å. In the sixty-second C site, C(78) is bonded in a distorted single-bond geometry to one C(79) and one H(83) atom. The C(78)-C(79) bond length is 1.40 Å. The C(78)-H(83) bond length is 0.95 Å. In the sixty-third C site, C(79) is bonded in a trigonal planar geometry to one C(78), one C(80), and one C(84) atom. The C(79)-C(80) bond length is 1.39 Å. The C(79)-C(84) bond length is 1.50 Å. In the sixty-fourth C site, C(80) is bonded in a distorted single-bond geometry to one C(75), one C(79), and one O(16) atom. The C(80)-O(16) bond length is 1.39 Å. In the sixty-fifth C site, C(81) is bonded in a distorted trigonal non-coplanar geometry to one H(84), one H(85), and one O(16) atom. The C(81)-H(84) bond length is 0.99 Å. The C(81)-H(85) bond length is 0.99 Å. The C(81)-O(16) bond length is 1.44 Å. In the sixty-sixth C site, C(84) is bonded in a water-like geometry to one C(46), one C(79), one H(91), and one H(92) atom. The C(84)-H(91) bond length is 0.99 Å. The C(84)-H(92) bond length is 0.99 Å. There are forty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(15,16) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(22) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(24) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(25) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(26,27) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(33,34) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(35) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth H site, H(36) is bonded in a single-bond geometry to one C(35) atom. In the seventeenth H site, H(37) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(38) is bonded in a single-bond geometry to one C(39) atom. In the nineteenth H site, H(39) is bonded in a single-bond geometry to one C(39) atom. In the twentieth H site, H(40) is bonded in a single-bond geometry to one C(40) atom. In the twenty-first H site, H(41) is bonded in a single-bond geometry to one C(40) atom. In the twenty-second H site, H(45,46) is bonded in a single-bond geometry to one C(42) atom. In the twenty-third H site, H(47) is bonded in a single-bond geometry to one C(45) atom. In the twenty-fourth H site, H(48) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fifth H site, H(49) is bonded in a single-bond geometry to one C(48) atom. In the twenty-sixth H site, H(55) is bonded in a single-bond geometry to one C(52) atom. In the twenty-seventh H site, H(56) is bonded in a single-bond geometry to one C(53) atom. In the twenty-eighth H site, H(57) is bonded in a single-bond geometry to one C(53) atom. In the twenty-ninth H site, H(58) is bonded in a single-bond geometry to one C(55) atom. In the thirtieth H site, H(60) is bonded in a single-bond geometry to one C(57) atom. In the thirty-first H site, H(61,62) is bonded in a single-bond geometry to one C(60) atom. In the thirty-second H site, H(68) is bonded in a single-bond geometry to one C(63) atom. In the thirty-third H site, H(69) is bonded in a single-bond geometry to one C(63) atom. In the thirty-fourth H site, H(70) is bonded in a single-bond geometry to one C(65) atom. In the thirty-fifth H site, H(71) is bonded in a single-bond geometry to one C(68) atom. In the thirty-sixth H site, H(72,73) is bonded in a single-bond geometry to one C(71) atom. In the thirty-seventh H site, H(79) is bonded in a single-bond geometry to one C(74) atom. In the thirty-eighth H site, H(80) is bonded in a single-bond geometry to one C(74) atom. In the thirty-ninth H site, H(81) is bonded in a single-bond geometry to one C(76) atom. In the fortieth H site, H(83) is bonded in a single-bond geometry to one C(78) atom. In the forty-first H site, H(84) is bonded in a single-bond geometry to one C(81) atom. In the forty-second H site, H(85) is bonded in a single-bond geometry to one C(81) atom. In the forty-third H site, H(91) is bonded in a single-bond geometry to one C(84) atom. In the forty-fourth H site, H(92) is bonded in a single-bond geometry to one C(84) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one C(17) and one C(18) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(28) and one C(29) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(25) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(25) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one C(38) and one C(39) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(43) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one Cd(2) and one C(43) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one C(47) and one C(48) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one C(59) and one C(60) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one C(70) and one C(71) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(67) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Cd(2) and one C(67) atom. In the sixteenth O site, O(16) is bonded in a water-like geometry to one C(80) and one C(81) atom. Linkers: 8 CCCOc1c2cccc1Cc1cc(C([O])=O)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(C([O])=O)cc(c1OCCC)C2. Metal clusters: 2 [C]1O[Cd]23O[C]O[Cd]4(O1)O[C]O[Cd]1(O[C]O4)O[C]O[Cd](O[C]O2)(O[C]O3)O[C]O1. RCSR code: pcu. The MOF has largest included sphere 5.52 A, density 1.07 g/cm3, surface area 5183.64 m2/g, accessible volume 0.45 cm3/g

HISJAW_clean

Co7H21(C14O9)3(CH3CO)6 crystallizes in the trigonal R-3c space group. The structure consists of seventy-two dimethyl ether molecules inside a Co7H21(C14O9)3 framework. In the Co7H21(C14O9)3 framework, there are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(11), one O(2), one O(7), and one O(9) atom to form edge-sharing CoO5 square pyramids. The Co(1)-O(10) bond length is 2.21 Å. The Co(1)-O(11) bond length is 2.07 Å. The Co(1)-O(2) bond length is 2.04 Å. The Co(1)-O(7) bond length is 2.07 Å. The Co(1)-O(9) bond length is 2.11 Å. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(3) atoms. The Co(2)-O(1) bond length is 2.07 Å. The Co(2)-O(5) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.03 Å. The Co(2)-O(8) bond length is 2.04 Å. There is one shorter (2.14 Å) and one longer (2.51 Å) Co(2)-O(3) bond length. In the third Co site, Co(3) is bonded to three equivalent O(10) and three equivalent O(7) atoms to form edge-sharing CoO6 octahedra. All Co(3)-O(10) bond lengths are 2.13 Å. All Co(3)-O(7) bond lengths are 2.05 Å. There are fourteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(2)-C(11) bond length is 1.38 Å. The C(2)-H(9) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(10), and one O(9) atom. The C(4)-C(17) bond length is 1.51 Å. The C(4)-O(10) bond length is 1.28 Å. The C(4)-O(9) bond length is 1.25 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(5)-C(14) bond length is 1.40 Å. The C(5)-H(11) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(15), one C(6), and one C(9) atom. The C(7)-C(15) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.50 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(8)-C(17) bond length is 1.40 Å. The C(8)-H(12) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(8) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(8) bond length is 1.27 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(17), and one H(8) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(17) bond length is 1.39 Å. The C(10)-H(8) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(2) atom. The C(11)-C(12) bond length is 1.51 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(1), and one O(11) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(11) bond length is 1.27 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(5) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-C(16) bond length is 1.53 Å. In the twelfth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(7), and one H(5) atom. The C(15)-H(5) bond length is 0.95 Å. In the thirteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(2), and one O(5) atom. The C(16)-O(2) bond length is 1.27 Å. The C(16)-O(5) bond length is 1.27 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. There are seven inequivalent H sites. In the first H site, H(12) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(7) atom. The H(3)-O(7) bond length is 0.81 Å. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(5) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(16) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Co(2) and one C(9) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one C(16) atom. In the fifth O site, O(7) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), one Co(3), and one H(3) atom. In the sixth O site, O(8) is bonded in a water-like geometry to one Co(2) and one C(9) atom. In the seventh O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(4) atom. In the eighth O site, O(10) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one C(4) atom. In the ninth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(12) atom. Linkers: 24 COc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O[Co]123O[C]O[Co](O[C]O[Co]4O[C]O[Co]5O[C]O[Co](O)(O[C]O5)(O[C]O1)O[C]O[Co]1(O)(O[C]O[Co](O[C]O4)O[C]O1)O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 5.84 A, density 1.49 g/cm3, surface area 3385.26 m2/g, accessible volume 0.28 cm3/g

IWAYOU_clean

NaCo2(CO3)4 crystallizes in the cubic Fd-3c space group. Na(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. All Na(1)-O(3) bond lengths are 2.26 Å. Co(1) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Co(1)-O(1) bond lengths are 2.05 Å. Both Co(1)-O(2) bond lengths are 2.20 Å. Both Co(1)-O(3) bond lengths are 2.11 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.27 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Co(1), and one C(1) atom. Linkers: 192 [O]C([O])=O. Metal clusters: 48 [Na] ,96 [Co]. The MOF has largest included sphere 9.04 A, density 1.26 g/cm3, surface area 2888.84 m2/g, accessible volume 0.49 cm3/g

QUSSOO_clean

Zn5C45H29(NO11)2(C3H2)2(CH)6(C4H3)2(C3NH2)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules; two 2,3-dimethyl-1,3-butadiene molecules; four ethane molecules; two ethane;propane;prop-1-ene molecules; four trimethylamine molecules; and two Zn5C45H29(NO11)2 clusters. In each Zn5C45H29(NO11)2 cluster, there are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(17), one O(19), and one O(5) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(3)NO4 square pyramid and a cornercorner with one Zn(2)O5 trigonal bipyramid. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(17) bond length is 1.95 Å. The Zn(1)-O(19) bond length is 1.96 Å. The Zn(1)-O(5) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(15), one O(19), one O(2), and one O(21) atom to form ZnO5 trigonal bipyramids that share a cornercorner with one Zn(3)NO4 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The Zn(2)-O(11) bond length is 2.08 Å. The Zn(2)-O(15) bond length is 1.97 Å. The Zn(2)-O(19) bond length is 1.98 Å. The Zn(2)-O(2) bond length is 2.28 Å. The Zn(2)-O(21) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded to one N(2), one O(12), one O(16), one O(18), and one O(19) atom to form ZnNO4 square pyramids that share a cornercorner with one Zn(1)O4 tetrahedra and a cornercorner with one Zn(2)O5 trigonal bipyramid. The Zn(3)-N(2) bond length is 2.16 Å. The Zn(3)-O(12) bond length is 2.03 Å. The Zn(3)-O(16) bond length is 2.08 Å. The Zn(3)-O(18) bond length is 2.11 Å. The Zn(3)-O(19) bond length is 2.14 Å. In the fourth Zn site, Zn(4) is bonded to one N(3), one O(13), one O(22), one O(7), one O(8), and one O(9) atom to form corner-sharing ZnNO5 octahedra. The corner-sharing octahedral tilt angles are 80°. The Zn(4)-N(3) bond length is 2.10 Å. The Zn(4)-O(13) bond length is 2.04 Å. The Zn(4)-O(22) bond length is 2.03 Å. The Zn(4)-O(7) bond length is 2.25 Å. The Zn(4)-O(8) bond length is 2.29 Å. The Zn(4)-O(9) bond length is 2.09 Å. In the fifth Zn site, Zn(5) is bonded to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 80°. The Zn(5)-O(10) bond length is 2.09 Å. The Zn(5)-O(14) bond length is 2.03 Å. The Zn(5)-O(20) bond length is 2.06 Å. The Zn(5)-O(3) bond length is 2.24 Å. The Zn(5)-O(4) bond length is 2.19 Å. The Zn(5)-O(8) bond length is 2.06 Å. There are forty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,4) atom. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1,4) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,4) atom. The C(5)-N(2) bond length is 1.34 Å. The C(5)-H(1,4) bond length is 0.93 Å. In the third C site, C(13) is bonded in a distorted water-like geometry to one C(14), one C(70), and one H(10) atom. The C(13)-C(14) bond length is 1.30 Å. The C(13)-C(70) bond length is 0.89 Å. The C(13)-H(10) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a 5-coordinate geometry to one C(13), one C(15), one C(17), one C(68), and one C(70) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(17) bond length is 1.53 Å. The C(14)-C(68) bond length is 1.41 Å. The C(14)-C(70) bond length is 1.36 Å. In the fifth C site, C(15) is bonded in a distorted water-like geometry to one C(14), one C(68), and one H(11) atom. The C(15)-C(68) bond length is 0.94 Å. The C(15)-H(11) bond length is 0.93 Å. In the sixth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(17)-O(1) bond length is 1.21 Å. The C(17)-O(2) bond length is 1.25 Å. In the seventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(18)-N(3) bond length is 1.35 Å. The C(18)-H(13) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a 2-coordinate geometry to one C(66), one N(3), and one H(16) atom. The C(22)-C(66) bond length is 0.85 Å. The C(22)-N(3) bond length is 1.30 Å. The C(22)-H(16) bond length is 0.93 Å. In the ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-H(22) bond length is 0.93 Å. In the tenth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.37 Å. The C(31)-C(34) bond length is 1.52 Å. In the eleventh C site, C(32) is bonded in a single-bond geometry to one C(31) and one H(23) atom. The C(32)-H(23) bond length is 0.93 Å. In the twelfth C site, C(34) is bonded in a bent 120 degrees geometry to one C(31), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.26 Å. The C(34)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(36), one O(5), and one O(6) atom. The C(35)-C(36) bond length is 1.51 Å. The C(35)-O(5) bond length is 1.27 Å. The C(35)-O(6) bond length is 1.24 Å. In the fourteenth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-C(41) bond length is 1.39 Å. In the fifteenth C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(2,25) atom. The C(37)-H(2,25) bond length is 0.93 Å. In the sixteenth C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(26) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-H(26) bond length is 0.93 Å. In the seventeenth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-C(42) bond length is 1.50 Å. In the eighteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(27) atom. The C(40)-H(27) bond length is 0.93 Å. In the nineteenth C site, C(41) is bonded in a distorted single-bond geometry to one C(36) and one H(28) atom. The C(41)-H(28) bond length is 0.93 Å. In the twentieth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(7), and one O(8) atom. The C(42)-O(7) bond length is 1.25 Å. The C(42)-O(8) bond length is 1.26 Å. In the twenty-first C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(10), and one O(9) atom. The C(43)-C(44) bond length is 1.50 Å. The C(43)-O(10) bond length is 1.27 Å. The C(43)-O(9) bond length is 1.25 Å. In the twenty-second C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(49) atom. The C(44)-C(45) bond length is 1.40 Å. The C(44)-C(49) bond length is 1.40 Å. In the twenty-third C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(29,32) atom. The C(45)-H(29,32) bond length is 0.93 Å. In the twenty-fourth C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(30) atom. The C(46)-C(47) bond length is 1.39 Å. The C(46)-H(30) bond length is 0.93 Å. In the twenty-fifth C site, C(47) is bonded in a trigonal planar geometry to one C(46), one C(48), and one C(50) atom. The C(47)-C(48) bond length is 1.39 Å. The C(47)-C(50) bond length is 1.51 Å. In the twenty-sixth C site, C(48) is bonded in a distorted single-bond geometry to one C(47) and one H(31) atom. The C(48)-H(31) bond length is 0.93 Å. In the twenty-seventh C site, C(49) is bonded in a distorted single-bond geometry to one C(44) and one H(29,32) atom. The C(49)-H(29,32) bond length is 0.93 Å. In the twenty-eighth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one C(47), one O(11), and one O(12) atom. The C(50)-O(11) bond length is 1.26 Å. The C(50)-O(12) bond length is 1.25 Å. In the twenty-ninth C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(52), one O(13), and one O(14) atom. The C(51)-C(52) bond length is 1.50 Å. The C(51)-O(13) bond length is 1.26 Å. The C(51)-O(14) bond length is 1.26 Å. In the thirtieth C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(54) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-C(54) bond length is 1.38 Å. In the thirty-first C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(33) atom. The C(53)-H(33) bond length is 0.93 Å. In the thirty-second C site, C(54) is bonded in a distorted single-bond geometry to one C(52) and one H(34) atom. The C(54)-H(34) bond length is 0.93 Å. In the thirty-third C site, C(55) is bonded in a distorted bent 120 degrees geometry to one C(56), one O(15), and one O(16) atom. The C(55)-C(56) bond length is 1.51 Å. The C(55)-O(15) bond length is 1.26 Å. The C(55)-O(16) bond length is 1.25 Å. In the thirty-fourth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(58) atom. The C(56)-C(57) bond length is 1.39 Å. The C(56)-C(58) bond length is 1.40 Å. In the thirty-fifth C site, C(57) is bonded in a distorted single-bond geometry to one C(56) and one H(35) atom. The C(57)-H(35) bond length is 0.93 Å. In the thirty-sixth C site, C(58) is bonded in a distorted single-bond geometry to one C(56) and one H(36) atom. The C(58)-H(36) bond length is 0.93 Å. In the thirty-seventh C site, C(59) is bonded in a distorted bent 120 degrees geometry to one C(60), one O(17), and one O(18) atom. The C(59)-C(60) bond length is 1.50 Å. The C(59)-O(17) bond length is 1.27 Å. The C(59)-O(18) bond length is 1.25 Å. In the thirty-eighth C site, C(60) is bonded in a trigonal planar geometry to one C(59), one C(61), and one C(62) atom. The C(60)-C(61) bond length is 1.39 Å. The C(60)-C(62) bond length is 1.40 Å. In the thirty-ninth C site, C(61) is bonded in a distorted single-bond geometry to one C(60) and one H(37) atom. The C(61)-H(37) bond length is 0.93 Å. In the fortieth C site, C(62) is bonded in a distorted single-bond geometry to one C(60) and one H(38) atom. The C(62)-H(38) bond length is 0.93 Å. In the forty-first C site, C(63) is bonded in a trigonal planar geometry to one H(39), one O(20), and one O(21) atom. The C(63)-H(39) bond length is 0.93 Å. The C(63)-O(20) bond length is 1.20 Å. The C(63)-O(21) bond length is 1.26 Å. In the forty-second C site, C(64) is bonded in a 1-coordinate geometry to one N(3) and one H(49) atom. The C(64)-N(3) bond length is 1.56 Å. The C(64)-H(49) bond length is 0.93 Å. In the forty-third C site, C(66) is bonded in a 3-coordinate geometry to one C(22), one N(3), and one H(43) atom. The C(66)-N(3) bond length is 1.14 Å. The C(66)-H(43) bond length is 0.93 Å. In the forty-fourth C site, C(68) is bonded in a distorted water-like geometry to one C(14), one C(15), and one H(45) atom. The C(68)-H(45) bond length is 0.93 Å. In the forty-fifth C site, C(70) is bonded in a distorted water-like geometry to one C(13), one C(14), and one H(47) atom. The C(70)-H(47) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Zn(3), one C(1), and one C(5) atom. In the second N site, N(3) is bonded in a 5-coordinate geometry to one Zn(4), one C(18), one C(22), one C(64), and one C(66) atom. There are twenty-seven inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,25) is bonded in a single-bond geometry to one C(2) atom. The H(2,25)-C(2) bond length is 0.93 Å. In the third H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the ninth H site, H(26) is bonded in a single-bond geometry to one C(38) atom. In the tenth H site, H(27) is bonded in a single-bond geometry to one C(40) atom. In the eleventh H site, H(28) is bonded in a single-bond geometry to one C(41) atom. In the twelfth H site, H(29,32) is bonded in a single-bond geometry to one C(45) atom. In the thirteenth H site, H(30) is bonded in a single-bond geometry to one C(46) atom. In the fourteenth H site, H(31) is bonded in a single-bond geometry to one C(48) atom. In the fifteenth H site, H(33) is bonded in a single-bond geometry to one C(53) atom. In the sixteenth H site, H(34) is bonded in a single-bond geometry to one C(54) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(57) atom. In the eighteenth H site, H(36) is bonded in a single-bond geometry to one C(58) atom. In the nineteenth H site, H(37) is bonded in a single-bond geometry to one C(61) atom. In the twentieth H site, H(38) is bonded in a single-bond geometry to one C(62) atom. In the twenty-first H site, H(39) is bonded in a single-bond geometry to one C(63) atom. In the twenty-second H site, H(40) is bonded in a single-bond geometry to one O(19) atom. The H(40)-O(19) bond length is 0.96 Å. In the twenty-third H site, H(41) is bonded in a single-bond geometry to one O(22) atom. The H(41)-O(22) bond length is 1.11 Å. In the twenty-fourth H site, H(43) is bonded in a single-bond geometry to one C(66) atom. In the twenty-fifth H site, H(45) is bonded in a single-bond geometry to one C(68) atom. In the twenty-sixth H site, H(47) is bonded in a single-bond geometry to one C(70) atom. In the twenty-seventh H site, H(49) is bonded in a single-bond geometry to one C(64) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(17) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Zn(5) and one C(34) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Zn(5) and one C(34) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(35) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(35) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Zn(4) and one C(42) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zn(4), one Zn(5), and one C(42) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(43) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(43) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(50) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(50) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(51) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(51) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(55) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(55) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(59) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(59) atom. In the nineteenth O site, O(19) is bonded in a distorted tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one H(40) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(63) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(63) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Zn(4) and one H(41) atom. Linkers: 7 [O]C(=O)c1ccc(C([O])=O)cc1 ,2 [C][C@H]1[CH][C@@H]([C]C2[CH][CH][CH]2)[CH]1.[O][C]=O.c1cc(-c2ccncc2)ccn1 ,1 [CH]1[CH][CH][CH]1.[C][C@H]1[CH][CH][C@H]1[N].[O]C(=O)c1ccc(N2[CH]C=[C]C=C2)cc1. Metal clusters: 1 O=[C]O[Zn@@]1(O)O[C]O[Zn]2O[C]O[Zn](O[CH]O[Zn]345(O[C]O[Zn](O)(O[C]O3)O[C]O4)O[C]O5)(O[C]O2)O[C]O1 ,5 [Zn]. The MOF has largest included sphere 4.56 A, density 1.58 g/cm3, surface area 4053.15 m2/g, accessible volume 0.28 cm3/g

KOLYUH_clean

CuH16(C7N3)4(CH)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixty-four 02329_fluka molecules inside a CuH16(C7N3)4 framework. In each CuH16(C7N3)4 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(6) atoms. Both Cu(1)-N(1) bond lengths are 2.03 Å. Both Cu(1)-N(6) bond lengths are 2.03 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.31 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(16), one C(4), and one N(3) atom. The C(3)-C(16) bond length is 1.39 Å. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(3) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.42 Å. The C(4)-C(9) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.43 Å. The C(8)-H(6) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one N(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-N(4) bond length is 1.44 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.43 Å. The C(11)-C(16) bond length is 1.44 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-H(10) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(3) atom. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(11) atom. The C(17)-N(4) bond length is 1.33 Å. The C(17)-N(6) bond length is 1.32 Å. The C(17)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(12) atom. The C(18)-N(5) bond length is 1.31 Å. The C(18)-N(6) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a water-like geometry to one C(1) and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(10), one C(17), and one N(5) atom. The N(4)-N(5) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a water-like geometry to one C(18) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(17), and one C(18) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. Linkers: 16 [CH]1N=C[N]N1c1c2ccccc2c(-n2cncn2)c2ccccc12. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.18 A, density 1.00 g/cm3, surface area 4951.92 m2/g, accessible volume 0.54 cm3/g

GOMRAC_clean

ZnAl2(PO4)3 is quartz (alpha)-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1,4) is bonded to one O(13), one O(18), one O(35), and one O(39) atom to form ZnO4 tetrahedra that share a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Zn(1,4)-O(13) bond length is 1.77 Å. The Zn(1,4)-O(18) bond length is 1.76 Å. The Zn(1,4)-O(35) bond length is 1.76 Å. The Zn(1,4)-O(39) bond length is 1.77 Å. In the second Zn site, Zn(2,3) is bonded to one O(2), one O(21), one O(22), and one O(32) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Zn(2,3)-O(2) bond length is 1.83 Å. The Zn(2,3)-O(21) bond length is 1.83 Å. The Zn(2,3)-O(22) bond length is 1.80 Å. The Zn(2,3)-O(32) bond length is 1.81 Å. There are three inequivalent Al sites. In the first Al site, Al(1,4,6,8) is bonded to one O(19), one O(36), one O(4), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Al(1,4,6,8)-O(19) bond length is 1.80 Å. The Al(1,4,6,8)-O(36) bond length is 1.77 Å. The Al(1,4,6,8)-O(4) bond length is 1.78 Å. The Al(1,4,6,8)-O(5) bond length is 1.79 Å. In the second Al site, Al(2,7) is bonded to one O(1), one O(27), one O(47), and one O(6) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The Al(2,7)-O(1) bond length is 1.77 Å. The Al(2,7)-O(27) bond length is 1.77 Å. The Al(2,7)-O(47) bond length is 1.76 Å. The Al(2,7)-O(6) bond length is 1.76 Å. In the third Al site, Al(3,5) is bonded to one O(26), one O(45), one O(46), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The Al(3,5)-O(26) bond length is 1.83 Å. The Al(3,5)-O(45) bond length is 1.83 Å. The Al(3,5)-O(46) bond length is 1.80 Å. The Al(3,5)-O(8) bond length is 1.81 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Zn(2,3)O4 tetrahedra and corners with two equivalent Al(2,7)O4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2,3)O4 tetrahedra; a cornercorner with one Al(2,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(5), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1,4)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(3)-O(11) bond length is 1.51 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(21) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1,4)O4 tetrahedra and corners with two equivalent Zn(2,3)O4 tetrahedra. The P(4)-O(13) bond length is 1.52 Å. The P(4)-O(14) bond length is 1.53 Å. The P(4)-O(15) bond length is 1.52 Å. The P(4)-O(21) bond length is 1.52 Å. In the fifth P site, P(5) is bonded to one O(16), one O(18), one O(19), and one O(22) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1,4)O4 tetrahedra; a cornercorner with one Zn(2,3)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(5)-O(16) bond length is 1.51 Å. The P(5)-O(18) bond length is 1.53 Å. The P(5)-O(19) bond length is 1.51 Å. The P(5)-O(22) bond length is 1.51 Å. In the sixth P site, P(6) is bonded to one O(17), one O(20), one O(23), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,7)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(6)-O(17) bond length is 1.52 Å. The P(6)-O(20) bond length is 1.51 Å. The P(6)-O(23) bond length is 1.51 Å. The P(6)-O(24) bond length is 1.54 Å. In the seventh P site, P(7) is bonded to one O(25), one O(26), one O(27), and one O(33) atom to form PO4 tetrahedra that share corners with two equivalent Al(2,7)O4 tetrahedra and corners with two equivalent Al(3,5)O4 tetrahedra. The P(7)-O(25) bond length is 1.52 Å. The P(7)-O(26) bond length is 1.53 Å. The P(7)-O(27) bond length is 1.52 Å. The P(7)-O(33) bond length is 1.52 Å. In the eighth P site, P(8) is bonded to one O(28), one O(30), one O(31), and one O(34) atom to form PO4 tetrahedra that share a cornercorner with one Al(2,7)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(8)-O(28) bond length is 1.51 Å. The P(8)-O(30) bond length is 1.53 Å. The P(8)-O(31) bond length is 1.51 Å. The P(8)-O(34) bond length is 1.51 Å. In the ninth P site, P(9) is bonded to one O(29), one O(32), one O(35), and one O(36) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1,4)O4 tetrahedra; a cornercorner with one Zn(2,3)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(9)-O(29) bond length is 1.52 Å. The P(9)-O(32) bond length is 1.51 Å. The P(9)-O(35) bond length is 1.51 Å. The P(9)-O(36) bond length is 1.54 Å. In the tenth P site, P(10) is bonded to one O(37), one O(38), one O(39), and one O(45) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1,4)O4 tetrahedra and corners with two equivalent Al(3,5)O4 tetrahedra. The P(10)-O(37) bond length is 1.52 Å. The P(10)-O(38) bond length is 1.53 Å. The P(10)-O(39) bond length is 1.52 Å. The P(10)-O(45) bond length is 1.52 Å. In the eleventh P site, P(11) is bonded to one O(40), one O(42), one O(43), and one O(46) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1,4)O4 tetrahedra; a cornercorner with one Al(3,5)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(11)-O(40) bond length is 1.51 Å. The P(11)-O(42) bond length is 1.53 Å. The P(11)-O(43) bond length is 1.51 Å. The P(11)-O(46) bond length is 1.51 Å. In the twelfth P site, P(12) is bonded to one O(41), one O(44), one O(47), and one O(48) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2,3)O4 tetrahedra; a cornercorner with one Al(2,7)O4 tetrahedra; and corners with two equivalent Al(1,4,6,8)O4 tetrahedra. The P(12)-O(41) bond length is 1.52 Å. The P(12)-O(44) bond length is 1.51 Å. The P(12)-O(47) bond length is 1.51 Å. The P(12)-O(48) bond length is 1.54 Å. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2,3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(1) atom. The O(3)-Al(2,7) bond length is 1.77 Å. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(2) atom. The O(7)-Al(1,4,6,8) bond length is 1.80 Å. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Al(3,5) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(2,3) and one P(1) atom. The O(9)-Zn(2,3) bond length is 1.83 Å. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(2,3) and one P(2) atom. The O(10)-Zn(2,3) bond length is 1.80 Å. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(3) atom. The O(11)-Zn(1,4) bond length is 1.76 Å. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(3) atom. The O(12)-Al(1,4,6,8) bond length is 1.77 Å. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(2,3) and one P(4) atom. The O(14)-Zn(2,3) bond length is 1.83 Å. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(4) atom. The O(15)-Zn(1,4) bond length is 1.77 Å. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(5) atom. The O(16)-Al(1,4,6,8) bond length is 1.78 Å. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(6) atom. The O(17)-Al(1,4,6,8) bond length is 1.79 Å. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(5) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Al(3,5) and one P(6) atom. The O(20)-Al(3,5) bond length is 1.81 Å. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Zn(2,3) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zn(2,3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(6) atom. The O(23)-Al(2,7) bond length is 1.76 Å. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(6) atom. The O(24)-Al(1,4,6,8) bond length is 1.77 Å. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(7) atom. The O(25)-Al(2,7) bond length is 1.77 Å. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Al(3,5) and one P(7) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(8) atom. The O(28)-Al(1,4,6,8) bond length is 1.78 Å. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(9) atom. The O(29)-Al(1,4,6,8) bond length is 1.79 Å. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(8) atom. The O(30)-Al(2,7) bond length is 1.76 Å. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(8) atom. The O(31)-Al(1,4,6,8) bond length is 1.80 Å. In the thirty-second O site, O(32) is bonded in a distorted bent 150 degrees geometry to one Zn(2,3) and one P(9) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(7) atom. The O(33)-Al(3,5) bond length is 1.83 Å. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(8) atom. The O(34)-Al(3,5) bond length is 1.80 Å. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(9) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(9) atom. In the thirty-seventh O site, O(37) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(10) atom. The O(37)-Zn(1,4) bond length is 1.77 Å. In the thirty-eighth O site, O(38) is bonded in a bent 120 degrees geometry to one Al(3,5) and one P(10) atom. The O(38)-Al(3,5) bond length is 1.83 Å. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(10) atom. In the fortieth O site, O(40) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(11) atom. The O(40)-Al(1,4,6,8) bond length is 1.78 Å. In the forty-first O site, O(41) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(12) atom. The O(41)-Al(1,4,6,8) bond length is 1.79 Å. In the forty-second O site, O(42) is bonded in a bent 150 degrees geometry to one Zn(1,4) and one P(11) atom. The O(42)-Zn(1,4) bond length is 1.76 Å. In the forty-third O site, O(43) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(11) atom. The O(43)-Al(1,4,6,8) bond length is 1.80 Å. In the forty-fourth O site, O(44) is bonded in a distorted bent 150 degrees geometry to one Zn(2,3) and one P(12) atom. The O(44)-Zn(2,3) bond length is 1.81 Å. In the forty-fifth O site, O(45) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(10) atom. In the forty-sixth O site, O(46) is bonded in a bent 150 degrees geometry to one Al(3,5) and one P(11) atom. In the forty-seventh O site, O(47) is bonded in a bent 150 degrees geometry to one Al(2,7) and one P(12) atom. In the forty-eighth O site, O(48) is bonded in a bent 150 degrees geometry to one Al(1,4,6,8) and one P(12) atom. The O(48)-Al(1,4,6,8) bond length is 1.77 Å. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 16 [Al] ,8 [Zn]. The MOF has largest included sphere 5.39 A, density 1.96 g/cm3, surface area 2561.14 m2/g, accessible volume 0.24 cm3/g

NERVOV_clean

Co2C20N4H14O9(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of eight 02329_fluka molecules inside a Co2C20N4H14O9 framework. In the Co2C20N4H14O9 framework, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(3), one N(4), one O(1), one O(3), one O(7), and one O(9) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(1)-N(3) bond length is 2.14 Å. The Co(1)-N(4) bond length is 2.15 Å. The Co(1)-O(1) bond length is 2.13 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(7) bond length is 2.10 Å. The Co(1)-O(9) bond length is 2.17 Å. In the second Co site, Co(2) is bonded to one N(1), one N(2), one O(4), one O(5), one O(8), and one O(9) atom to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. The Co(2)-N(1) bond length is 2.21 Å. The Co(2)-N(2) bond length is 2.15 Å. The Co(2)-O(4) bond length is 2.12 Å. The Co(2)-O(5) bond length is 2.09 Å. The Co(2)-O(8) bond length is 2.10 Å. The Co(2)-O(9) bond length is 2.15 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(1)-N(3) bond length is 1.34 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(4) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(6) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.51 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(1), and one H(7) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(7) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(2) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(8) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(10) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.51 Å. In the tenth C site, C(12) is bonded in a 2-coordinate geometry to one C(11), one N(2), and one H(11) atom. The C(12)-N(2) bond length is 1.34 Å. The C(12)-H(11) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.26 Å. The C(13)-O(4) bond length is 1.26 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(3), and one H(12) atom. The C(14)-C(17) bond length is 1.39 Å. The C(14)-N(3) bond length is 1.35 Å. The C(14)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(14) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.51 Å. In the fifteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.26 Å. The C(18)-O(6) bond length is 1.25 Å. In the sixteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(19)-N(4) bond length is 1.34 Å. The C(19)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(17) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(24) bond length is 1.51 Å. In the nineteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(4), and one H(18) atom. The C(23)-N(4) bond length is 1.34 Å. The C(23)-H(18) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.25 Å. The C(24)-O(8) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(2), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(2), one C(12), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(19), and one C(23) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) and one O(9) atom. The H(1)-O(6) bond length is 1.66 Å. The H(1)-O(9) bond length is 0.91 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. The H(2)-O(9) bond length is 0.74 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(2) and one C(18) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one C(18) and one H(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(24) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(2) and one C(24) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Co(1), one Co(2), one H(1), and one H(2) atom. Linkers: 8 [O]C(=O)c1cccnc1. Metal clusters: 2 O.O=[C]O[Co]1O[C]O[Co](O[C]=O)O[C]O1. The MOF has largest included sphere 5.21 A, density 1.38 g/cm3, surface area 3949.07 m2/g, accessible volume 0.30 cm3/g

EDUSUR_clean

Zn4C24N12O13 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight Zn4C24N12O13 clusters. Zn(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(2) bond length is 1.94 Å. All Zn(1)-O(1) bond lengths are 1.93 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one N(1) atom. The C(1)-C(3) bond length is 1.35 Å. The C(1)-N(1) bond length is 1.44 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(1) atoms. The C(2)-C(3) bond length is 1.41 Å. Both C(2)-O(1) bond lengths are 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. N(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to four equivalent Zn(1) atoms. Linkers: 24 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O. Metal clusters: 8 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 14.97 A, density 0.72 g/cm3, surface area 3573.95 m2/g, accessible volume 0.96 cm3/g

HOMXIR_manual

Zn8H47(C44O13)2 crystallizes in the triclinic P1 space group. There are twenty-four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3), one O(30), one O(4), and one O(61) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(3) bond length is 1.81 Å. The Zn(1)-O(30) bond length is 1.81 Å. The Zn(1)-O(4) bond length is 1.81 Å. The Zn(1)-O(61) bond length is 1.84 Å. In the second Zn site, Zn(2) is bonded to one O(20), one O(64), one O(8), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(20) bond length is 1.81 Å. The Zn(2)-O(64) bond length is 1.84 Å. The Zn(2)-O(8) bond length is 1.81 Å. The Zn(2)-O(9) bond length is 1.81 Å. In the third Zn site, Zn(3) is bonded to one O(13), one O(14), one O(25), and one O(67) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(13) bond length is 1.80 Å. The Zn(3)-O(14) bond length is 1.81 Å. The Zn(3)-O(25) bond length is 1.81 Å. The Zn(3)-O(67) bond length is 1.84 Å. In the fourth Zn site, Zn(4) is bonded to one O(15), one O(18), one O(19), and one O(70) atom to form corner-sharing ZnO4 tetrahedra. The Zn(4)-O(15) bond length is 1.81 Å. The Zn(4)-O(18) bond length is 1.81 Å. The Zn(4)-O(19) bond length is 1.81 Å. The Zn(4)-O(70) bond length is 1.84 Å. In the fifth Zn site, Zn(5) is bonded to one O(23), one O(24), one O(5), and one O(73) atom to form corner-sharing ZnO4 tetrahedra. The Zn(5)-O(23) bond length is 1.80 Å. The Zn(5)-O(24) bond length is 1.81 Å. The Zn(5)-O(5) bond length is 1.81 Å. The Zn(5)-O(73) bond length is 1.84 Å. In the sixth Zn site, Zn(6) is bonded to one O(10), one O(28), one O(29), and one O(76) atom to form corner-sharing ZnO4 tetrahedra. The Zn(6)-O(10) bond length is 1.81 Å. The Zn(6)-O(28) bond length is 1.80 Å. The Zn(6)-O(29) bond length is 1.82 Å. The Zn(6)-O(76) bond length is 1.84 Å. In the seventh Zn site, Zn(7) is bonded to one O(33), one O(34), one O(60), and one O(70) atom to form corner-sharing ZnO4 tetrahedra. The Zn(7)-O(33) bond length is 1.81 Å. The Zn(7)-O(34) bond length is 1.81 Å. The Zn(7)-O(60) bond length is 1.81 Å. The Zn(7)-O(70) bond length is 1.84 Å. In the eighth Zn site, Zn(8) is bonded to one O(38), one O(39), one O(50), and one O(73) atom to form corner-sharing ZnO4 tetrahedra. The Zn(8)-O(38) bond length is 1.81 Å. The Zn(8)-O(39) bond length is 1.81 Å. The Zn(8)-O(50) bond length is 1.82 Å. The Zn(8)-O(73) bond length is 1.84 Å. In the ninth Zn site, Zn(9) is bonded to one O(43), one O(44), one O(55), and one O(76) atom to form corner-sharing ZnO4 tetrahedra. The Zn(9)-O(43) bond length is 1.81 Å. The Zn(9)-O(44) bond length is 1.81 Å. The Zn(9)-O(55) bond length is 1.81 Å. The Zn(9)-O(76) bond length is 1.84 Å. In the tenth Zn site, Zn(10) is bonded to one O(45), one O(48), one O(49), and one O(61) atom to form corner-sharing ZnO4 tetrahedra. The Zn(10)-O(45) bond length is 1.81 Å. The Zn(10)-O(48) bond length is 1.81 Å. The Zn(10)-O(49) bond length is 1.81 Å. The Zn(10)-O(61) bond length is 1.84 Å. In the eleventh Zn site, Zn(11) is bonded to one O(35), one O(53), one O(54), and one O(64) atom to form corner-sharing ZnO4 tetrahedra. The Zn(11)-O(35) bond length is 1.82 Å. The Zn(11)-O(53) bond length is 1.81 Å. The Zn(11)-O(54) bond length is 1.81 Å. The Zn(11)-O(64) bond length is 1.84 Å. In the twelfth Zn site, Zn(12) is bonded to one O(40), one O(58), one O(59), and one O(67) atom to form corner-sharing ZnO4 tetrahedra. The Zn(12)-O(40) bond length is 1.81 Å. The Zn(12)-O(58) bond length is 1.81 Å. The Zn(12)-O(59) bond length is 1.81 Å. The Zn(12)-O(67) bond length is 1.84 Å. In the thirteenth Zn site, Zn(13) is bonded to one O(1), one O(46), one O(61), and one O(62) atom to form corner-sharing ZnO4 tetrahedra. The Zn(13)-O(1) bond length is 1.82 Å. The Zn(13)-O(46) bond length is 1.82 Å. The Zn(13)-O(61) bond length is 1.84 Å. The Zn(13)-O(62) bond length is 1.78 Å. In the fourteenth Zn site, Zn(14) is bonded to one O(2), one O(47), one O(61), and one O(63) atom to form corner-sharing ZnO4 tetrahedra. The Zn(14)-O(2) bond length is 1.80 Å. The Zn(14)-O(47) bond length is 1.80 Å. The Zn(14)-O(61) bond length is 1.84 Å. The Zn(14)-O(63) bond length is 1.81 Å. In the fifteenth Zn site, Zn(15) is bonded to one O(51), one O(6), one O(64), and one O(65) atom to form corner-sharing ZnO4 tetrahedra. The Zn(15)-O(51) bond length is 1.82 Å. The Zn(15)-O(6) bond length is 1.82 Å. The Zn(15)-O(64) bond length is 1.84 Å. The Zn(15)-O(65) bond length is 1.78 Å. In the sixteenth Zn site, Zn(16) is bonded to one O(52), one O(64), one O(66), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(16)-O(52) bond length is 1.80 Å. The Zn(16)-O(64) bond length is 1.84 Å. The Zn(16)-O(66) bond length is 1.81 Å. The Zn(16)-O(7) bond length is 1.80 Å. In the seventeenth Zn site, Zn(17) is bonded to one O(11), one O(56), one O(67), and one O(68) atom to form corner-sharing ZnO4 tetrahedra. The Zn(17)-O(11) bond length is 1.82 Å. The Zn(17)-O(56) bond length is 1.82 Å. The Zn(17)-O(67) bond length is 1.84 Å. The Zn(17)-O(68) bond length is 1.78 Å. In the eighteenth Zn site, Zn(18) is bonded to one O(12), one O(57), one O(67), and one O(69) atom to form corner-sharing ZnO4 tetrahedra. The Zn(18)-O(12) bond length is 1.80 Å. The Zn(18)-O(57) bond length is 1.80 Å. The Zn(18)-O(67) bond length is 1.84 Å. The Zn(18)-O(69) bond length is 1.81 Å. In the nineteenth Zn site, Zn(19) is bonded to one O(16), one O(31), one O(70), and one O(71) atom to form corner-sharing ZnO4 tetrahedra. The Zn(19)-O(16) bond length is 1.82 Å. The Zn(19)-O(31) bond length is 1.82 Å. The Zn(19)-O(70) bond length is 1.84 Å. The Zn(19)-O(71) bond length is 1.78 Å. In the twentieth Zn site, Zn(20) is bonded to one O(17), one O(32), one O(70), and one O(72) atom to form corner-sharing ZnO4 tetrahedra. The Zn(20)-O(17) bond length is 1.80 Å. The Zn(20)-O(32) bond length is 1.80 Å. The Zn(20)-O(70) bond length is 1.84 Å. The Zn(20)-O(72) bond length is 1.81 Å. In the twenty-first Zn site, Zn(21) is bonded to one O(21), one O(36), one O(73), and one O(74) atom to form corner-sharing ZnO4 tetrahedra. The Zn(21)-O(21) bond length is 1.83 Å. The Zn(21)-O(36) bond length is 1.82 Å. The Zn(21)-O(73) bond length is 1.84 Å. The Zn(21)-O(74) bond length is 1.78 Å. In the twenty-second Zn site, Zn(22) is bonded to one O(22), one O(37), one O(73), and one O(75) atom to form corner-sharing ZnO4 tetrahedra. The Zn(22)-O(22) bond length is 1.80 Å. The Zn(22)-O(37) bond length is 1.80 Å. The Zn(22)-O(73) bond length is 1.84 Å. The Zn(22)-O(75) bond length is 1.81 Å. In the twenty-third Zn site, Zn(23) is bonded to one O(26), one O(41), one O(76), and one O(77) atom to form corner-sharing ZnO4 tetrahedra. The Zn(23)-O(26) bond length is 1.82 Å. The Zn(23)-O(41) bond length is 1.82 Å. The Zn(23)-O(76) bond length is 1.84 Å. The Zn(23)-O(77) bond length is 1.78 Å. In the twenty-fourth Zn site, Zn(24) is bonded to one O(27), one O(42), one O(76), and one O(78) atom to form corner-sharing ZnO4 tetrahedra. The Zn(24)-O(27) bond length is 1.79 Å. The Zn(24)-O(42) bond length is 1.80 Å. The Zn(24)-O(76) bond length is 1.84 Å. The Zn(24)-O(78) bond length is 1.81 Å. There are two hundred and sixty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(7) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(1) bond length is 1.08 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(2) bond length is 1.08 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-C(8) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(3) bond length is 1.08 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 1.08 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(235), one C(5), and one C(9) atom. The C(8)-C(235) bond length is 1.41 Å. The C(8)-C(9) bond length is 1.41 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(236), one C(8), and one H(5) atom. The C(9)-C(236) bond length is 1.41 Å. The C(9)-H(5) bond length is 1.08 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(17); one C(237); and one H(6,17,28,59) atom. The C(10)-C(17) bond length is 1.40 Å. The C(10)-C(237) bond length is 1.41 Å. The C(10)-H(6,17,28,59) bond length is 1.08 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(12,63); one O(2); and one O(4) atom. The C(11)-C(12,63) bond length is 1.49 Å. The C(11)-O(2) bond length is 1.27 Å. The C(11)-O(4) bond length is 1.27 Å. In the twelfth C site, C(12,63) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12,63)-C(13) bond length is 1.41 Å. The C(12,63)-C(14) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12,63) and one H(7,8,38,39) atom. The C(13)-H(7,8,38,39) bond length is 1.08 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12,63) and one H(7,8,38,39) atom. The C(14)-H(7,8,38,39) bond length is 1.08 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16), one C(206), and one H(9) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-C(206) bond length is 1.40 Å. The C(15)-H(9) bond length is 1.08 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(207), and one H(10) atom. The C(16)-C(207) bond length is 1.41 Å. The C(16)-H(10) bond length is 1.08 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(10), one C(238), and one H(11) atom. The C(17)-C(238) bond length is 1.41 Å. The C(17)-H(11) bond length is 1.08 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(6), and one O(8) atom. The C(18)-C(19) bond length is 1.49 Å. The C(18)-O(6) bond length is 1.28 Å. The C(18)-O(8) bond length is 1.27 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(24) bond length is 1.48 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(12) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-H(12) bond length is 1.08 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one H(13) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(13) bond length is 1.08 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-C(25) bond length is 1.51 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(14) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(14) bond length is 1.08 Å. In the twenty-fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(19), one C(23), and one H(15) atom. The C(24)-H(15) bond length is 1.08 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(240), and one C(26) atom. The C(25)-C(240) bond length is 1.41 Å. The C(25)-C(26) bond length is 1.41 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(241), one C(25), and one H(16) atom. The C(26)-C(241) bond length is 1.41 Å. The C(26)-H(16) bond length is 1.08 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(242); one C(34); and one H(6,17,28,59) atom. The C(27)-C(242) bond length is 1.41 Å. The C(27)-C(34) bond length is 1.40 Å. The C(27)-H(6,17,28,59) bond length is 1.08 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(29), one O(7), and one O(9) atom. The C(28)-C(29) bond length is 1.49 Å. The C(28)-O(7) bond length is 1.27 Å. The C(28)-O(9) bond length is 1.27 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.41 Å. The C(29)-C(31) bond length is 1.41 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(18,19) atom. The C(30)-H(18,19) bond length is 1.08 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(18,19) atom. The C(31)-H(18,19) bond length is 1.08 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(212), one C(33), and one H(20) atom. The C(32)-C(212) bond length is 1.41 Å. The C(32)-C(33) bond length is 1.40 Å. The C(32)-H(20) bond length is 1.08 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(211), one C(32), and one H(21) atom. The C(33)-C(211) bond length is 1.40 Å. The C(33)-H(21) bond length is 1.08 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(243), one C(27), and one H(22) atom. The C(34)-C(243) bond length is 1.41 Å. The C(34)-H(22) bond length is 1.08 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(36), one O(11), and one O(13) atom. The C(35)-C(36) bond length is 1.49 Å. The C(35)-O(11) bond length is 1.28 Å. The C(35)-O(13) bond length is 1.27 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(41) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(41) bond length is 1.48 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(23) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-H(23) bond length is 1.08 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one H(24) atom. The C(38)-C(39) bond length is 1.41 Å. The C(38)-H(24) bond length is 1.08 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-C(42) bond length is 1.51 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one H(25) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-H(25) bond length is 1.08 Å. In the forty-first C site, C(41) is bonded in a distorted trigonal planar geometry to one C(36), one C(40), and one H(26) atom. The C(41)-H(26) bond length is 1.08 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(245), one C(39), and one C(43) atom. The C(42)-C(245) bond length is 1.41 Å. The C(42)-C(43) bond length is 1.41 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal planar geometry to one C(246), one C(42), and one H(27) atom. The C(43)-C(246) bond length is 1.41 Å. The C(43)-H(27) bond length is 1.08 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(247); one C(51); and one H(6,17,28,59) atom. The C(44)-C(247) bond length is 1.41 Å. The C(44)-C(51) bond length is 1.41 Å. The C(44)-H(6,17,28,59) bond length is 1.08 Å. In the forty-fifth C site, C(45) is bonded in a bent 120 degrees geometry to one C(46), one O(12), and one O(14) atom. The C(45)-C(46) bond length is 1.47 Å. The C(45)-O(12) bond length is 1.27 Å. The C(45)-O(14) bond length is 1.27 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(45), one C(47), and one C(48) atom. The C(46)-C(47) bond length is 1.46 Å. The C(46)-C(48) bond length is 1.33 Å. In the forty-seventh C site, C(47) is bonded in a bent 120 degrees geometry to one C(150) and one C(46) atom. The C(47)-C(150) bond length is 1.21 Å. In the forty-eighth C site, C(48) is bonded in a distorted bent 150 degrees geometry to one C(149) and one C(46) atom. The C(48)-C(149) bond length is 1.40 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(217), one C(50), and one H(29) atom. The C(49)-C(217) bond length is 1.41 Å. The C(49)-C(50) bond length is 1.40 Å. The C(49)-H(29) bond length is 1.08 Å. In the fiftieth C site, C(50) is bonded in a distorted trigonal planar geometry to one C(216), one C(49), and one H(30) atom. The C(50)-C(216) bond length is 1.40 Å. The C(50)-H(30) bond length is 1.08 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(248), one C(44), and one H(31) atom. The C(51)-C(248) bond length is 1.41 Å. The C(51)-H(31) bond length is 1.08 Å. In the fifty-second C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(53), one O(16), and one O(18) atom. The C(52)-C(53) bond length is 1.50 Å. The C(52)-O(16) bond length is 1.27 Å. The C(52)-O(18) bond length is 1.27 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(58) atom. The C(53)-C(54) bond length is 1.41 Å. The C(53)-C(58) bond length is 1.41 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(53), one C(55), and one H(32) atom. The C(54)-C(55) bond length is 1.41 Å. The C(54)-H(32) bond length is 1.08 Å. In the fifty-fifth C site, C(55) is bonded in a distorted trigonal planar geometry to one C(54), one C(56), and one H(33) atom. The C(55)-C(56) bond length is 1.41 Å. The C(55)-H(33) bond length is 1.08 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal planar geometry to one C(55), one C(57), and one C(59) atom. The C(56)-C(57) bond length is 1.41 Å. The C(56)-C(59) bond length is 1.51 Å. In the fifty-seventh C site, C(57) is bonded in a distorted single-bond geometry to one C(56) and one H(34,110) atom. The C(57)-H(34,110) bond length is 1.08 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(53) and one H(35) atom. The C(58)-H(35) bond length is 1.08 Å. In the fifty-ninth C site, C(59) is bonded in a trigonal planar geometry to one C(250), one C(56), and one C(60) atom. The C(59)-C(250) bond length is 1.41 Å. The C(59)-C(60) bond length is 1.41 Å. In the sixtieth C site, C(60) is bonded in a single-bond geometry to one C(251), one C(59), and one H(36) atom. The C(60)-C(251) bond length is 1.41 Å. The C(60)-H(36) bond length is 1.08 Å. In the sixty-first C site, C(61) is bonded in a distorted single-bond geometry to one C(252) and one H(37) atom. The C(61)-C(252) bond length is 1.41 Å. The C(61)-H(37) bond length is 1.08 Å. In the sixty-second C site, C(62) is bonded in a bent 120 degrees geometry to one C(12,63); one O(17); and one O(19) atom. The C(62)-C(12,63) bond length is 1.49 Å. The C(62)-O(17) bond length is 1.27 Å. The C(62)-O(19) bond length is 1.27 Å. In the sixty-third C site, C(64) is bonded in a distorted single-bond geometry to one C(12,63) and one H(7,8,38,39) atom. The C(64)-C(12,63) bond length is 1.41 Å. The C(64)-H(7,8,38,39) bond length is 1.08 Å. In the sixty-fourth C site, C(65) is bonded in a distorted single-bond geometry to one C(12,63) and one H(7,8,38,39) atom. The C(65)-C(12,63) bond length is 1.41 Å. The C(65)-H(7,8,38,39) bond length is 1.08 Å. In the sixty-fifth C site, C(66) is bonded in a distorted single-bond geometry to one C(221), one C(67), and one H(40) atom. The C(66)-C(221) bond length is 1.40 Å. The C(66)-C(67) bond length is 1.40 Å. The C(66)-H(40) bond length is 1.08 Å. In the sixty-sixth C site, C(67) is bonded in a distorted trigonal planar geometry to one C(222), one C(66), and one H(41) atom. The C(67)-C(222) bond length is 1.41 Å. The C(67)-H(41) bond length is 1.08 Å. In the sixty-seventh C site, C(68) is bonded in a distorted single-bond geometry to one C(253) and one H(42,107,129) atom. The C(68)-C(253) bond length is 1.41 Å. The C(68)-H(42,107,129) bond length is 1.08 Å. In the sixty-eighth C site, C(69) is bonded in a distorted bent 120 degrees geometry to one C(70), one O(21), and one O(23) atom. The C(69)-C(70) bond length is 1.50 Å. The C(69)-O(21) bond length is 1.28 Å. The C(69)-O(23) bond length is 1.27 Å. In the sixty-ninth C site, C(70) is bonded in a trigonal planar geometry to one C(69), one C(71), and one C(75) atom. The C(70)-C(71) bond length is 1.41 Å. The C(70)-C(75) bond length is 1.41 Å. In the seventieth C site, C(71) is bonded in a distorted single-bond geometry to one C(70), one C(72), and one H(43) atom. The C(71)-C(72) bond length is 1.40 Å. The C(71)-H(43) bond length is 1.08 Å. In the seventy-first C site, C(72) is bonded in a distorted trigonal planar geometry to one C(71), one C(73), and one H(44) atom. The C(72)-C(73) bond length is 1.41 Å. The C(72)-H(44) bond length is 1.08 Å. In the seventy-second C site, C(73) is bonded in a trigonal planar geometry to one C(72), one C(74), and one C(76) atom. The C(73)-C(74) bond length is 1.41 Å. The C(73)-C(76) bond length is 1.51 Å. In the seventy-third C site, C(74) is bonded in a distorted single-bond geometry to one C(73), one C(75), and one H(45) atom. The C(74)-C(75) bond length is 1.41 Å. The C(74)-H(45) bond length is 1.08 Å. In the seventy-fourth C site, C(75) is bonded in a distorted trigonal planar geometry to one C(70), one C(74), and one H(46) atom. The C(75)-H(46) bond length is 1.08 Å. In the seventy-fifth C site, C(76) is bonded in a trigonal planar geometry to one C(255), one C(73), and one C(77) atom. The C(76)-C(255) bond length is 1.41 Å. The C(76)-C(77) bond length is 1.41 Å. In the seventy-sixth C site, C(77) is bonded in a distorted trigonal planar geometry to one C(256), one C(76), and one H(47) atom. The C(77)-C(256) bond length is 1.41 Å. The C(77)-H(47) bond length is 1.08 Å. In the seventy-seventh C site, C(78) is bonded in a distorted trigonal planar geometry to one C(257), one C(85), and one H(48) atom. The C(78)-C(257) bond length is 1.41 Å. The C(78)-C(85) bond length is 1.40 Å. The C(78)-H(48) bond length is 1.08 Å. In the seventy-eighth C site, C(79) is bonded in a bent 120 degrees geometry to one C(80), one O(22), and one O(24) atom. The C(79)-C(80) bond length is 1.49 Å. The C(79)-O(22) bond length is 1.27 Å. The C(79)-O(24) bond length is 1.27 Å. In the seventy-ninth C site, C(80) is bonded in a trigonal planar geometry to one C(79), one C(81), and one C(82) atom. The C(80)-C(81) bond length is 1.41 Å. The C(80)-C(82) bond length is 1.41 Å. In the eightieth C site, C(81) is bonded in a distorted single-bond geometry to one C(80) and one H(49,50,82,83) atom. The C(81)-H(49,50,82,83) bond length is 1.08 Å. In the eighty-first C site, C(82) is bonded in a distorted single-bond geometry to one C(80) and one H(49,50,82,83) atom. The C(82)-H(49,50,82,83) bond length is 1.08 Å. In the eighty-second C site, C(83) is bonded in a distorted trigonal planar geometry to one C(227), one C(84), and one H(51) atom. The C(83)-C(227) bond length is 1.41 Å. The C(83)-C(84) bond length is 1.40 Å. The C(83)-H(51) bond length is 1.08 Å. In the eighty-third C site, C(84) is bonded in a distorted single-bond geometry to one C(226), one C(83), and one H(52) atom. The C(84)-C(226) bond length is 1.40 Å. The C(84)-H(52) bond length is 1.08 Å. In the eighty-fourth C site, C(85) is bonded in a distorted single-bond geometry to one C(258), one C(78), and one H(53) atom. The C(85)-C(258) bond length is 1.41 Å. The C(85)-H(53) bond length is 1.08 Å. In the eighty-fifth C site, C(86) is bonded in a distorted bent 120 degrees geometry to one C(87), one O(26), and one O(28) atom. The C(86)-C(87) bond length is 1.50 Å. The C(86)-O(26) bond length is 1.28 Å. The C(86)-O(28) bond length is 1.27 Å. In the eighty-sixth C site, C(87) is bonded in a trigonal planar geometry to one C(86), one C(88), and one C(92) atom. The C(87)-C(88) bond length is 1.41 Å. The C(87)-C(92) bond length is 1.41 Å. In the eighty-seventh C site, C(88) is bonded in a distorted single-bond geometry to one C(87), one C(89), and one H(54) atom. The C(88)-C(89) bond length is 1.40 Å. The C(88)-H(54) bond length is 1.08 Å. In the eighty-eighth C site, C(89) is bonded in a distorted trigonal planar geometry to one C(88), one C(90), and one H(55) atom. The C(89)-C(90) bond length is 1.41 Å. The C(89)-H(55) bond length is 1.08 Å. In the eighty-ninth C site, C(90) is bonded in a trigonal planar geometry to one C(89), one C(91), and one C(93) atom. The C(90)-C(91) bond length is 1.41 Å. The C(90)-C(93) bond length is 1.51 Å. In the ninetieth C site, C(91) is bonded in a distorted single-bond geometry to one C(90), one C(92), and one H(56) atom. The C(91)-C(92) bond length is 1.40 Å. The C(91)-H(56) bond length is 1.08 Å. In the ninety-first C site, C(92) is bonded in a distorted trigonal planar geometry to one C(87), one C(91), and one H(57) atom. The C(92)-H(57) bond length is 1.08 Å. In the ninety-second C site, C(93) is bonded in a trigonal planar geometry to one C(260), one C(90), and one C(94) atom. The C(93)-C(260) bond length is 1.41 Å. The C(93)-C(94) bond length is 1.41 Å. In the ninety-third C site, C(94) is bonded in a distorted trigonal planar geometry to one C(261), one C(93), and one H(58) atom. The C(94)-C(261) bond length is 1.41 Å. The C(94)-H(58) bond length is 1.08 Å. In the ninety-fourth C site, C(95) is bonded in a distorted trigonal planar geometry to one C(102); one C(262); and one H(6,17,28,59) atom. The C(95)-C(102) bond length is 1.40 Å. The C(95)-C(262) bond length is 1.41 Å. The C(95)-H(6,17,28,59) bond length is 1.08 Å. In the ninety-fifth C site, C(96) is bonded in a bent 120 degrees geometry to one C(97), one O(27), and one O(29) atom. The C(96)-C(97) bond length is 1.49 Å. The C(96)-O(27) bond length is 1.27 Å. The C(96)-O(29) bond length is 1.27 Å. In the ninety-sixth C site, C(97) is bonded in a trigonal planar geometry to one C(96), one C(98), and one C(99) atom. The C(97)-C(98) bond length is 1.41 Å. The C(97)-C(99) bond length is 1.41 Å. In the ninety-seventh C site, C(98) is bonded in a distorted single-bond geometry to one C(97) and one H(60) atom. The C(98)-H(60) bond length is 1.08 Å. In the ninety-eighth C site, C(99) is bonded in a distorted single-bond geometry to one C(97) and one H(61) atom. The C(99)-H(61) bond length is 1.08 Å. In the ninety-ninth C site, C(100) is bonded in a distorted single-bond geometry to one C(101), one C(232), and one H(62) atom. The C(100)-C(101) bond length is 1.40 Å. The C(100)-C(232) bond length is 1.41 Å. The C(100)-H(62) bond length is 1.08 Å. In the one hundredth C site, C(101) is bonded in a distorted trigonal planar geometry to one C(100), one C(231), and one H(63) atom. The C(101)-C(231) bond length is 1.40 Å. The C(101)-H(63) bond length is 1.08 Å. In the one hundred and first C site, C(102) is bonded in a distorted single-bond geometry to one C(263), one C(95), and one H(64) atom. The C(102)-C(263) bond length is 1.41 Å. The C(102)-H(64) bond length is 1.08 Å. In the one hundred and second C site, C(103) is bonded in a distorted bent 120 degrees geometry to one C(104), one O(31), and one O(33) atom. The C(103)-C(104) bond length is 1.50 Å. The C(103)-O(31) bond length is 1.28 Å. The C(103)-O(33) bond length is 1.27 Å. In the one hundred and third C site, C(104) is bonded in a trigonal planar geometry to one C(103), one C(105), and one C(109) atom. The C(104)-C(105) bond length is 1.40 Å. The C(104)-C(109) bond length is 1.48 Å. In the one hundred and fourth C site, C(105) is bonded in a distorted trigonal planar geometry to one C(104), one C(106), and one H(65) atom. The C(105)-C(106) bond length is 1.41 Å. The C(105)-H(65) bond length is 1.08 Å. In the one hundred and fifth C site, C(106) is bonded in a distorted trigonal planar geometry to one C(105), one C(107), and one H(66) atom. The C(106)-C(107) bond length is 1.41 Å. The C(106)-H(66) bond length is 1.08 Å. In the one hundred and sixth C site, C(107) is bonded in a trigonal planar geometry to one C(106), one C(108), and one C(110) atom. The C(107)-C(108) bond length is 1.41 Å. The C(107)-C(110) bond length is 1.51 Å. In the one hundred and seventh C site, C(108) is bonded in a distorted single-bond geometry to one C(107), one C(109), and one H(67) atom. The C(108)-C(109) bond length is 1.40 Å. The C(108)-H(67) bond length is 1.08 Å. In the one hundred and eighth C site, C(109) is bonded in a distorted trigonal planar geometry to one C(104), one C(108), and one H(68) atom. The C(109)-H(68) bond length is 1.08 Å. In the one hundred and ninth C site, C(110) is bonded in a trigonal planar geometry to one C(107), one C(111), and one C(250) atom. The C(110)-C(111) bond length is 1.41 Å. The C(110)-C(250) bond length is 1.41 Å. In the one hundred and tenth C site, C(111) is bonded in a distorted trigonal planar geometry to one C(110), one C(251), and one H(69) atom. The C(111)-C(251) bond length is 1.41 Å. The C(111)-H(69) bond length is 1.08 Å. In the one hundred and eleventh C site, C(112) is bonded in a distorted trigonal planar geometry to one C(119), one C(252), and one H(70) atom. The C(112)-C(119) bond length is 1.40 Å. The C(112)-C(252) bond length is 1.41 Å. The C(112)-H(70) bond length is 1.08 Å. In the one hundred and twelfth C site, C(113) is bonded in a bent 120 degrees geometry to one C(114), one O(32), and one O(34) atom. The C(113)-C(114) bond length is 1.49 Å. The C(113)-O(32) bond length is 1.27 Å. The C(113)-O(34) bond length is 1.27 Å. In the one hundred and thirteenth C site, C(114) is bonded in a trigonal planar geometry to one C(113), one C(115), and one C(116) atom. The C(114)-C(115) bond length is 1.41 Å. The C(114)-C(116) bond length is 1.41 Å. In the one hundred and fourteenth C site, C(115) is bonded in a distorted single-bond geometry to one C(114) and one H(71,72) atom. The C(115)-H(71,72) bond length is 1.08 Å. In the one hundred and fifteenth C site, C(116) is bonded in a distorted single-bond geometry to one C(114) and one H(71,72) atom. The C(116)-H(71,72) bond length is 1.08 Å. In the one hundred and sixteenth C site, C(117) is bonded in a distorted trigonal planar geometry to one C(118), one C(222), and one H(73) atom. The C(117)-C(118) bond length is 1.40 Å. The C(117)-C(222) bond length is 1.41 Å. The C(117)-H(73) bond length is 1.08 Å. In the one hundred and seventeenth C site, C(118) is bonded in a distorted single-bond geometry to one C(117), one C(221), and one H(74) atom. The C(118)-C(221) bond length is 1.41 Å. The C(118)-H(74) bond length is 1.08 Å. In the one hundred and eighteenth C site, C(119) is bonded in a distorted single-bond geometry to one C(112), one C(253), and one H(75) atom. The C(119)-C(253) bond length is 1.41 Å. The C(119)-H(75) bond length is 1.08 Å. In the one hundred and nineteenth C site, C(120) is bonded in a distorted bent 120 degrees geometry to one C(121), one O(36), and one O(38) atom. The C(120)-C(121) bond length is 1.50 Å. The C(120)-O(36) bond length is 1.28 Å. The C(120)-O(38) bond length is 1.27 Å. In the one hundred and twentieth C site, C(121) is bonded in a trigonal planar geometry to one C(120), one C(122), and one C(126) atom. The C(121)-C(122) bond length is 1.41 Å. The C(121)-C(126) bond length is 1.41 Å. In the one hundred and twenty-first C site, C(122) is bonded in a distorted trigonal planar geometry to one C(121), one C(123), and one H(76) atom. The C(122)-C(123) bond length is 1.41 Å. The C(122)-H(76) bond length is 1.08 Å. In the one hundred and twenty-second C site, C(123) is bonded in a distorted trigonal planar geometry to one C(122); one C(124); and one H(77,98) atom. The C(123)-C(124) bond length is 1.41 Å. The C(123)-H(77,98) bond length is 1.08 Å. In the one hundred and twenty-third C site, C(124) is bonded in a trigonal planar geometry to one C(123), one C(125), and one C(127) atom. The C(124)-C(125) bond length is 1.41 Å. The C(124)-C(127) bond length is 1.51 Å. In the one hundred and twenty-fourth C site, C(125) is bonded in a distorted single-bond geometry to one C(124) and one H(78,89,121) atom. The C(125)-H(78,89,121) bond length is 1.08 Å. In the one hundred and twenty-fifth C site, C(126) is bonded in a distorted single-bond geometry to one C(121) and one H(79) atom. The C(126)-H(79) bond length is 1.08 Å. In the one hundred and twenty-sixth C site, C(127) is bonded in a trigonal planar geometry to one C(124), one C(128), and one C(255) atom. The C(127)-C(128) bond length is 1.41 Å. The C(127)-C(255) bond length is 1.41 Å. In the one hundred and twenty-seventh C site, C(128) is bonded in a single-bond geometry to one C(127), one C(256), and one H(80) atom. The C(128)-C(256) bond length is 1.41 Å. The C(128)-H(80) bond length is 1.08 Å. In the one hundred and twenty-eighth C site, C(129) is bonded in a distorted single-bond geometry to one C(257) and one H(81,92,102,113,124) atom. The C(129)-C(257) bond length is 1.41 Å. The C(129)-H(81,92,102,113,124) bond length is 1.08 Å. In the one hundred and twenty-ninth C site, C(130) is bonded in a bent 120 degrees geometry to one C(131), one O(37), and one O(39) atom. The C(130)-C(131) bond length is 1.49 Å. The C(130)-O(37) bond length is 1.27 Å. The C(130)-O(39) bond length is 1.27 Å. In the one hundred and thirtieth C site, C(131) is bonded in a trigonal planar geometry to one C(130), one C(132), and one C(133) atom. The C(131)-C(132) bond length is 1.41 Å. The C(131)-C(133) bond length is 1.41 Å. In the one hundred and thirty-first C site, C(132) is bonded in a distorted single-bond geometry to one C(131) and one H(49,50,82,83) atom. The C(132)-H(49,50,82,83) bond length is 1.08 Å. In the one hundred and thirty-second C site, C(133) is bonded in a distorted single-bond geometry to one C(131) and one H(49,50,82,83) atom. The C(133)-H(49,50,82,83) bond length is 1.08 Å. In the one hundred and thirty-third C site, C(134) is bonded in a distorted single-bond geometry to one C(226) and one H(84) atom. The C(134)-C(226) bond length is 1.40 Å. The C(134)-H(84) bond length is 1.08 Å. In the one hundred and thirty-fourth C site, C(135) is bonded in a distorted single-bond geometry to one C(227) and one H(85) atom. The C(135)-C(227) bond length is 1.41 Å. The C(135)-H(85) bond length is 1.08 Å. In the one hundred and thirty-fifth C site, C(136) is bonded in a distorted single-bond geometry to one C(258) and one H(86) atom. The C(136)-C(258) bond length is 1.41 Å. The C(136)-H(86) bond length is 1.08 Å. In the one hundred and thirty-sixth C site, C(137) is bonded in a distorted bent 120 degrees geometry to one C(138), one O(41), and one O(43) atom. The C(137)-C(138) bond length is 1.50 Å. The C(137)-O(41) bond length is 1.28 Å. The C(137)-O(43) bond length is 1.27 Å. In the one hundred and thirty-seventh C site, C(138) is bonded in a trigonal planar geometry to one C(137), one C(139), and one C(143) atom. The C(138)-C(139) bond length is 1.41 Å. The C(138)-C(143) bond length is 1.41 Å. In the one hundred and thirty-eighth C site, C(139) is bonded in a distorted trigonal planar geometry to one C(138), one C(140), and one H(87) atom. The C(139)-C(140) bond length is 1.41 Å. The C(139)-H(87) bond length is 1.08 Å. In the one hundred and thirty-ninth C site, C(140) is bonded in a distorted trigonal planar geometry to one C(139), one C(141), and one H(88) atom. The C(140)-C(141) bond length is 1.41 Å. The C(140)-H(88) bond length is 1.08 Å. In the one hundred and fortieth C site, C(141) is bonded in a trigonal planar geometry to one C(140), one C(142), and one C(144) atom. The C(141)-C(142) bond length is 1.41 Å. The C(141)-C(144) bond length is 1.51 Å. In the one hundred and forty-first C site, C(142) is bonded in a distorted single-bond geometry to one C(141) and one H(78,89,121) atom. The C(142)-H(78,89,121) bond length is 1.08 Å. In the one hundred and forty-second C site, C(143) is bonded in a distorted single-bond geometry to one C(138) and one H(90) atom. The C(143)-H(90) bond length is 1.08 Å. In the one hundred and forty-third C site, C(144) is bonded in a trigonal planar geometry to one C(141), one C(145), and one C(260) atom. The C(144)-C(145) bond length is 1.41 Å. The C(144)-C(260) bond length is 1.41 Å. In the one hundred and forty-fourth C site, C(145) is bonded in a single-bond geometry to one C(144), one C(261), and one H(91) atom. The C(145)-C(261) bond length is 1.41 Å. The C(145)-H(91) bond length is 1.08 Å. In the one hundred and forty-fifth C site, C(146,163) is bonded in a distorted single-bond geometry to one C(262) and one H(81,92,102,113,124) atom. The C(146,163)-C(262) bond length is 1.41 Å. The C(146,163)-H(81,92,102,113,124) bond length is 1.08 Å. In the one hundred and forty-sixth C site, C(147) is bonded in a bent 120 degrees geometry to one C(148), one O(42), and one O(44) atom. The C(147)-C(148) bond length is 1.48 Å. The C(147)-O(42) bond length is 1.27 Å. The C(147)-O(44) bond length is 1.27 Å. In the one hundred and forty-seventh C site, C(148) is bonded in a trigonal planar geometry to one C(147), one C(149), and one C(150) atom. The C(148)-C(149) bond length is 1.46 Å. The C(148)-C(150) bond length is 1.39 Å. In the one hundred and forty-eighth C site, C(149) is bonded in a distorted single-bond geometry to one C(148), one C(48), and one H(93) atom. The C(149)-H(93) bond length is 1.08 Å. In the one hundred and forty-ninth C site, C(150) is bonded in a bent 120 degrees geometry to one C(148) and one C(47) atom. In the one hundred and fiftieth C site, C(151) is bonded in a distorted single-bond geometry to one C(152), one C(231), and one H(94) atom. The C(151)-C(152) bond length is 1.40 Å. The C(151)-C(231) bond length is 1.40 Å. The C(151)-H(94) bond length is 1.08 Å. In the one hundred and fifty-first C site, C(152) is bonded in a distorted trigonal planar geometry to one C(151), one C(232), and one H(95) atom. The C(152)-C(232) bond length is 1.41 Å. The C(152)-H(95) bond length is 1.08 Å. In the one hundred and fifty-second C site, C(153) is bonded in a distorted single-bond geometry to one C(263) and one H(96) atom. The C(153)-C(263) bond length is 1.40 Å. The C(153)-H(96) bond length is 1.08 Å. In the one hundred and fifty-third C site, C(154) is bonded in a distorted bent 120 degrees geometry to one C(155), one O(46), and one O(48) atom. The C(154)-C(155) bond length is 1.50 Å. The C(154)-O(46) bond length is 1.28 Å. The C(154)-O(48) bond length is 1.27 Å. In the one hundred and fifty-fourth C site, C(155) is bonded in a trigonal planar geometry to one C(154), one C(156), and one C(160) atom. The C(155)-C(156) bond length is 1.41 Å. The C(155)-C(160) bond length is 1.41 Å. In the one hundred and fifty-fifth C site, C(156) is bonded in a distorted trigonal planar geometry to one C(155), one C(157), and one H(97) atom. The C(156)-C(157) bond length is 1.41 Å. The C(156)-H(97) bond length is 1.08 Å. In the one hundred and fifty-sixth C site, C(157) is bonded in a distorted trigonal planar geometry to one C(156); one C(158); and one H(77,98) atom. The C(157)-C(158) bond length is 1.41 Å. The C(157)-H(77,98) bond length is 1.08 Å. In the one hundred and fifty-seventh C site, C(158) is bonded in a trigonal planar geometry to one C(157), one C(159), and one C(161) atom. The C(158)-C(159) bond length is 1.41 Å. The C(158)-C(161) bond length is 1.51 Å. In the one hundred and fifty-eighth C site, C(159) is bonded in a distorted single-bond geometry to one C(158), one C(160), and one H(99) atom. The C(159)-C(160) bond length is 1.41 Å. The C(159)-H(99) bond length is 1.08 Å. In the one hundred and fifty-ninth C site, C(160) is bonded in a distorted trigonal planar geometry to one C(155), one C(159), and one H(100) atom. The C(160)-H(100) bond length is 1.08 Å. In the one hundred and sixtieth C site, C(161) is bonded in a trigonal planar geometry to one C(158), one C(162), and one C(235) atom. The C(161)-C(162) bond length is 1.41 Å. The C(161)-C(235) bond length is 1.41 Å. In the one hundred and sixty-first C site, C(162) is bonded in a single-bond geometry to one C(161), one C(236), and one H(101) atom. The C(162)-C(236) bond length is 1.41 Å. The C(162)-H(101) bond length is 1.08 Å. In the one hundred and sixty-second C site, C(164) is bonded in a bent 120 degrees geometry to one C(165), one O(47), and one O(49) atom. The C(164)-C(165) bond length is 1.49 Å. The C(164)-O(47) bond length is 1.27 Å. The C(164)-O(49) bond length is 1.27 Å. In the one hundred and sixty-third C site, C(165) is bonded in a trigonal planar geometry to one C(164), one C(166), and one C(167) atom. The C(165)-C(166) bond length is 1.41 Å. The C(165)-C(167) bond length is 1.41 Å. In the one hundred and sixty-fourth C site, C(166) is bonded in a distorted single-bond geometry to one C(165) and one H(103,104) atom. The C(166)-H(103,104) bond length is 1.08 Å. In the one hundred and sixty-fifth C site, C(167) is bonded in a distorted single-bond geometry to one C(165) and one H(103,104) atom. The C(167)-H(103,104) bond length is 1.08 Å. In the one hundred and sixty-sixth C site, C(168) is bonded in a distorted trigonal planar geometry to one C(169), one C(207), and one H(105) atom. The C(168)-C(169) bond length is 1.40 Å. The C(168)-C(207) bond length is 1.41 Å. The C(168)-H(105) bond length is 1.08 Å. In the one hundred and sixty-seventh C site, C(169) is bonded in a distorted single-bond geometry to one C(168), one C(206), and one H(106) atom. The C(169)-C(206) bond length is 1.40 Å. The C(169)-H(106) bond length is 1.08 Å. In the one hundred and sixty-eighth C site, C(170) is bonded in a distorted single-bond geometry to one C(238) and one H(42,107,129) atom. The C(170)-C(238) bond length is 1.40 Å. The C(170)-H(42,107,129) bond length is 1.08 Å. In the one hundred and sixty-ninth C site, C(171) is bonded in a distorted bent 120 degrees geometry to one C(172), one O(51), and one O(53) atom. The C(171)-C(172) bond length is 1.50 Å. The C(171)-O(51) bond length is 1.27 Å. The C(171)-O(53) bond length is 1.27 Å. In the one hundred and seventieth C site, C(172) is bonded in a trigonal planar geometry to one C(171), one C(173), and one C(177) atom. The C(172)-C(173) bond length is 1.41 Å. The C(172)-C(177) bond length is 1.41 Å. In the one hundred and seventy-first C site, C(173) is bonded in a distorted single-bond geometry to one C(172), one C(174), and one H(108) atom. The C(173)-C(174) bond length is 1.41 Å. The C(173)-H(108) bond length is 1.08 Å. In the one hundred and seventy-second C site, C(174) is bonded in a distorted trigonal planar geometry to one C(173), one C(175), and one H(109) atom. The C(174)-C(175) bond length is 1.41 Å. The C(174)-H(109) bond length is 1.08 Å. In the one hundred and seventy-third C site, C(175) is bonded in a trigonal planar geometry to one C(174), one C(176), and one C(178) atom. The C(175)-C(176) bond length is 1.41 Å. The C(175)-C(178) bond length is 1.51 Å. In the one hundred and seventy-fourth C site, C(176) is bonded in a distorted single-bond geometry to one C(175) and one H(34,110) atom. The C(176)-H(34,110) bond length is 1.08 Å. In the one hundred and seventy-fifth C site, C(177) is bonded in a distorted single-bond geometry to one C(172) and one H(111) atom. The C(177)-H(111) bond length is 1.08 Å. In the one hundred and seventy-sixth C site, C(178) is bonded in a trigonal planar geometry to one C(175), one C(179), and one C(240) atom. The C(178)-C(179) bond length is 1.41 Å. The C(178)-C(240) bond length is 1.41 Å. In the one hundred and seventy-seventh C site, C(179) is bonded in a single-bond geometry to one C(178), one C(241), and one H(112) atom. The C(179)-C(241) bond length is 1.41 Å. The C(179)-H(112) bond length is 1.08 Å. In the one hundred and seventy-eighth C site, C(180) is bonded in a distorted single-bond geometry to one C(242) and one H(81,92,102,113,124) atom. The C(180)-C(242) bond length is 1.41 Å. The C(180)-H(81,92,102,113,124) bond length is 1.08 Å. In the one hundred and seventy-ninth C site, C(181) is bonded in a bent 120 degrees geometry to one C(182), one O(52), and one O(54) atom. The C(181)-C(182) bond length is 1.49 Å. The C(181)-O(52) bond length is 1.27 Å. The C(181)-O(54) bond length is 1.27 Å. In the one hundred and eightieth C site, C(182) is bonded in a trigonal planar geometry to one C(181), one C(183), and one C(184) atom. The C(182)-C(183) bond length is 1.41 Å. The C(182)-C(184) bond length is 1.41 Å. In the one hundred and eighty-first C site, C(183) is bonded in a distorted single-bond geometry to one C(182) and one H(114,115) atom. The C(183)-H(114,115) bond length is 1.08 Å. In the one hundred and eighty-second C site, C(184) is bonded in a distorted single-bond geometry to one C(182) and one H(114,115) atom. The C(184)-H(114,115) bond length is 1.08 Å. In the one hundred and eighty-third C site, C(185) is bonded in a distorted single-bond geometry to one C(211) and one H(116) atom. The C(185)-C(211) bond length is 1.40 Å. The C(185)-H(116) bond length is 1.08 Å. In the one hundred and eighty-fourth C site, C(186) is bonded in a distorted single-bond geometry to one C(212) and one H(117) atom. The C(186)-C(212) bond length is 1.41 Å. The C(186)-H(117) bond length is 1.08 Å. In the one hundred and eighty-fifth C site, C(187) is bonded in a distorted single-bond geometry to one C(243) and one H(118) atom. The C(187)-C(243) bond length is 1.41 Å. The C(187)-H(118) bond length is 1.08 Å. In the one hundred and eighty-sixth C site, C(188) is bonded in a distorted bent 120 degrees geometry to one C(189), one O(56), and one O(58) atom. The C(188)-C(189) bond length is 1.50 Å. The C(188)-O(56) bond length is 1.27 Å. The C(188)-O(58) bond length is 1.27 Å. In the one hundred and eighty-seventh C site, C(189) is bonded in a trigonal planar geometry to one C(188), one C(190), and one C(194) atom. The C(189)-C(190) bond length is 1.41 Å. The C(189)-C(194) bond length is 1.41 Å. In the one hundred and eighty-eighth C site, C(190) is bonded in a distorted trigonal planar geometry to one C(189), one C(191), and one H(119) atom. The C(190)-C(191) bond length is 1.41 Å. The C(190)-H(119) bond length is 1.08 Å. In the one hundred and eighty-ninth C site, C(191) is bonded in a distorted trigonal planar geometry to one C(190), one C(192), and one H(120) atom. The C(191)-C(192) bond length is 1.41 Å. The C(191)-H(120) bond length is 1.08 Å. In the one hundred and ninetieth C site, C(192) is bonded in a trigonal planar geometry to one C(191), one C(193), and one C(195) atom. The C(192)-C(193) bond length is 1.41 Å. The C(192)-C(195) bond length is 1.51 Å. In the one hundred and ninety-first C site, C(193) is bonded in a distorted single-bond geometry to one C(192) and one H(78,89,121) atom. The C(193)-H(78,89,121) bond length is 1.08 Å. In the one hundred and ninety-second C site, C(194) is bonded in a distorted single-bond geometry to one C(189) and one H(122) atom. The C(194)-H(122) bond length is 1.08 Å. In the one hundred and ninety-third C site, C(195) is bonded in a trigonal planar geometry to one C(192), one C(196), and one C(245) atom. The C(195)-C(196) bond length is 1.41 Å. The C(195)-C(245) bond length is 1.41 Å. In the one hundred and ninety-fourth C site, C(196) is bonded in a single-bond geometry to one C(195), one C(246), and one H(123) atom. The C(196)-C(246) bond length is 1.41 Å. The C(196)-H(123) bond length is 1.08 Å. In the one hundred and ninety-fifth C site, C(197) is bonded in a distorted single-bond geometry to one C(247) and one H(81,92,102,113,124) atom. The C(197)-C(247) bond length is 1.41 Å. The C(197)-H(81,92,102,113,124) bond length is 1.08 Å. In the one hundred and ninety-sixth C site, C(198) is bonded in a bent 120 degrees geometry to one C(199), one O(57), and one O(59) atom. The C(198)-C(199) bond length is 1.49 Å. The C(198)-O(57) bond length is 1.27 Å. The C(198)-O(59) bond length is 1.27 Å. In the one hundred and ninety-seventh C site, C(199) is bonded in a trigonal planar geometry to one C(198), one C(200), and one C(201) atom. The C(199)-C(200) bond length is 1.41 Å. The C(199)-C(201) bond length is 1.41 Å. In the one hundred and ninety-eighth C site, C(200) is bonded in a distorted single-bond geometry to one C(199) and one H(125,126) atom. The C(200)-H(125,126) bond length is 1.08 Å. In the one hundred and ninety-ninth C site, C(201) is bonded in a distorted single-bond geometry to one C(199) and one H(125,126) atom. The C(201)-H(125,126) bond length is 1.08 Å. In the two hundredth C site, C(202) is bonded in a distorted single-bond geometry to one C(203), one C(216), and one H(127) atom. The C(202)-C(203) bond length is 1.40 Å. The C(202)-C(216) bond length is 1.40 Å. The C(202)-H(127) bond length is 1.08 Å. In the two hundred and first C site, C(203) is bonded in a distorted trigonal planar geometry to one C(202), one C(217), and one H(128) atom. The C(203)-C(217) bond length is 1.41 Å. The C(203)-H(128) bond length is 1.08 Å. In the two hundred and second C site, C(204) is bonded in a distorted single-bond geometry to one C(248) and one H(42,107,129) atom. The C(204)-C(248) bond length is 1.40 Å. The C(204)-H(42,107,129) bond length is 1.08 Å. In the two hundred and third C site, C(205) is bonded in a distorted bent 120 degrees geometry to one C(206), one O(62), and one O(63) atom. The C(205)-C(206) bond length is 1.48 Å. The C(205)-O(62) bond length is 1.27 Å. The C(205)-O(63) bond length is 1.27 Å. In the two hundred and fourth C site, C(206) is bonded in a trigonal planar geometry to one C(15), one C(169), and one C(205) atom. In the two hundred and fifth C site, C(207) is bonded in a trigonal planar geometry to one C(16), one C(168), and one C(208) atom. The C(207)-C(208) bond length is 1.50 Å. In the two hundred and sixth C site, C(208) is bonded in a trigonal planar geometry to one C(207), one C(209), and one C(219) atom. The C(208)-C(209) bond length is 1.41 Å. The C(208)-C(219) bond length is 1.41 Å. In the two hundred and seventh C site, C(209) is bonded in a distorted trigonal planar geometry to one C(208), one C(213), and one H(130) atom. The C(209)-C(213) bond length is 1.41 Å. The C(209)-H(130) bond length is 1.08 Å. In the two hundred and eighth C site, C(210) is bonded in a distorted bent 120 degrees geometry to one C(211), one O(65), and one O(66) atom. The C(210)-C(211) bond length is 1.48 Å. The C(210)-O(65) bond length is 1.27 Å. The C(210)-O(66) bond length is 1.27 Å. In the two hundred and ninth C site, C(211) is bonded in a trigonal planar geometry to one C(185), one C(210), and one C(33) atom. In the two hundred and tenth C site, C(212) is bonded in a trigonal planar geometry to one C(186), one C(213), and one C(32) atom. The C(212)-C(213) bond length is 1.50 Å. In the two hundred and eleventh C site, C(213) is bonded in a trigonal planar geometry to one C(209), one C(212), and one C(214) atom. The C(213)-C(214) bond length is 1.41 Å. In the two hundred and twelfth C site, C(214) is bonded in a single-bond geometry to one C(213), one C(218), and one H(131) atom. The C(214)-C(218) bond length is 1.41 Å. The C(214)-H(131) bond length is 1.08 Å. In the two hundred and thirteenth C site, C(215) is bonded in a distorted bent 120 degrees geometry to one C(216), one O(68), and one O(69) atom. The C(215)-C(216) bond length is 1.48 Å. The C(215)-O(68) bond length is 1.27 Å. The C(215)-O(69) bond length is 1.27 Å. In the two hundred and fourteenth C site, C(216) is bonded in a trigonal planar geometry to one C(202), one C(215), and one C(50) atom. In the two hundred and fifteenth C site, C(217) is bonded in a trigonal planar geometry to one C(203), one C(218), and one C(49) atom. The C(217)-C(218) bond length is 1.50 Å. In the two hundred and sixteenth C site, C(218) is bonded in a trigonal planar geometry to one C(214), one C(217), and one C(219) atom. The C(218)-C(219) bond length is 1.41 Å. In the two hundred and seventeenth C site, C(219) is bonded in a distorted trigonal planar geometry to one C(208), one C(218), and one H(132) atom. The C(219)-H(132) bond length is 1.08 Å. In the two hundred and eighteenth C site, C(220) is bonded in a distorted bent 120 degrees geometry to one C(221), one O(71), and one O(72) atom. The C(220)-C(221) bond length is 1.48 Å. The C(220)-O(71) bond length is 1.27 Å. The C(220)-O(72) bond length is 1.27 Å. In the two hundred and nineteenth C site, C(221) is bonded in a trigonal planar geometry to one C(118), one C(220), and one C(66) atom. In the two hundred and twentieth C site, C(222) is bonded in a trigonal planar geometry to one C(117), one C(223), and one C(67) atom. The C(222)-C(223) bond length is 1.50 Å. In the two hundred and twenty-first C site, C(223) is bonded in a trigonal planar geometry to one C(222), one C(224), and one C(234) atom. The C(223)-C(224) bond length is 1.41 Å. The C(223)-C(234) bond length is 1.41 Å. In the two hundred and twenty-second C site, C(224) is bonded in a distorted trigonal planar geometry to one C(223), one C(228), and one H(133) atom. The C(224)-C(228) bond length is 1.41 Å. The C(224)-H(133) bond length is 1.08 Å. In the two hundred and twenty-third C site, C(225) is bonded in a distorted bent 120 degrees geometry to one C(226), one O(74), and one O(75) atom. The C(225)-C(226) bond length is 1.48 Å. The C(225)-O(74) bond length is 1.27 Å. The C(225)-O(75) bond length is 1.27 Å. In the two hundred and twenty-fourth C site, C(226) is bonded in a trigonal planar geometry to one C(134), one C(225), and one C(84) atom. In the two hundred and twenty-fifth C site, C(227) is bonded in a trigonal planar geometry to one C(135), one C(228), and one C(83) atom. The C(227)-C(228) bond length is 1.50 Å. In the two hundred and twenty-sixth C site, C(228) is bonded in a trigonal planar geometry to one C(224), one C(227), and one C(229) atom. The C(228)-C(229) bond length is 1.40 Å. In the two hundred and twenty-seventh C site, C(229) is bonded in a single-bond geometry to one C(228), one C(233), and one H(134) atom. The C(229)-C(233) bond length is 1.48 Å. The C(229)-H(134) bond length is 1.08 Å. In the two hundred and twenty-eighth C site, C(230) is bonded in a distorted bent 120 degrees geometry to one C(231), one O(77), and one O(78) atom. The C(230)-C(231) bond length is 1.48 Å. The C(230)-O(77) bond length is 1.27 Å. The C(230)-O(78) bond length is 1.27 Å. In the two hundred and twenty-ninth C site, C(231) is bonded in a trigonal planar geometry to one C(101), one C(151), and one C(230) atom. In the two hundred and thirtieth C site, C(232) is bonded in a trigonal planar geometry to one C(100), one C(152), and one C(233) atom. The C(232)-C(233) bond length is 1.49 Å. In the two hundred and thirty-first C site, C(233) is bonded in a trigonal planar geometry to one C(229), one C(232), and one C(234) atom. The C(233)-C(234) bond length is 1.40 Å. In the two hundred and thirty-second C site, C(234) is bonded in a distorted trigonal planar geometry to one C(223), one C(233), and one H(135) atom. The C(234)-H(135) bond length is 1.08 Å. In the two hundred and thirty-third C site, C(235) is bonded in a distorted single-bond geometry to one C(161); one C(8); and one H(136,139) atom. The C(235)-H(136,139) bond length is 1.08 Å. In the two hundred and thirty-fourth C site, C(236) is bonded in a trigonal planar geometry to one C(162), one C(237), and one C(9) atom. The C(236)-C(237) bond length is 1.51 Å. In the two hundred and thirty-fifth C site, C(237) is bonded in a trigonal planar geometry to one C(10); one C(146,163); and one C(236) atom. The C(237)-C(146,163) bond length is 1.41 Å. In the two hundred and thirty-sixth C site, C(238) is bonded in a trigonal planar geometry to one C(17), one C(170), and one C(239) atom. The C(238)-C(239) bond length is 1.49 Å. In the two hundred and thirty-seventh C site, C(239) is bonded in a distorted bent 120 degrees geometry to one C(238), one O(5), and one O(50) atom. The C(239)-O(5) bond length is 1.27 Å. The C(239)-O(50) bond length is 1.27 Å. In the two hundred and thirty-eighth C site, C(240) is bonded in a distorted single-bond geometry to one C(178), one C(25), and one H(137) atom. The C(240)-H(137) bond length is 1.08 Å. In the two hundred and thirty-ninth C site, C(241) is bonded in a trigonal planar geometry to one C(179), one C(242), and one C(26) atom. The C(241)-C(242) bond length is 1.51 Å. In the two hundred and fortieth C site, C(242) is bonded in a trigonal planar geometry to one C(180), one C(241), and one C(27) atom. In the two hundred and forty-first C site, C(243) is bonded in a trigonal planar geometry to one C(187), one C(244), and one C(34) atom. The C(243)-C(244) bond length is 1.49 Å. In the two hundred and forty-second C site, C(244) is bonded in a distorted bent 120 degrees geometry to one C(243), one O(10), and one O(55) atom. The C(244)-O(10) bond length is 1.27 Å. The C(244)-O(55) bond length is 1.27 Å. In the two hundred and forty-third C site, C(245) is bonded in a distorted single-bond geometry to one C(195), one C(42), and one H(138) atom. The C(245)-H(138) bond length is 1.08 Å. In the two hundred and forty-fourth C site, C(246) is bonded in a trigonal planar geometry to one C(196), one C(247), and one C(43) atom. The C(246)-C(247) bond length is 1.51 Å. In the two hundred and forty-fifth C site, C(247) is bonded in a trigonal planar geometry to one C(197), one C(246), and one C(44) atom. In the two hundred and forty-sixth C site, C(248) is bonded in a trigonal planar geometry to one C(204), one C(249), and one C(51) atom. The C(248)-C(249) bond length is 1.49 Å. In the two hundred and forty-seventh C site, C(249) is bonded in a distorted bent 120 degrees geometry to one C(248), one O(15), and one O(60) atom. The C(249)-O(15) bond length is 1.27 Å. The C(249)-O(60) bond length is 1.27 Å. In the two hundred and forty-eighth C site, C(250) is bonded in a distorted single-bond geometry to one C(110); one C(59); and one H(136,139) atom. The C(250)-H(136,139) bond length is 1.08 Å. In the two hundred and forty-ninth C site, C(251) is bonded in a trigonal planar geometry to one C(111), one C(252), and one C(60) atom. The C(251)-C(252) bond length is 1.51 Å. In the two hundred and fiftieth C site, C(252) is bonded in a trigonal planar geometry to one C(112), one C(251), and one C(61) atom. In the two hundred and fifty-first C site, C(253) is bonded in a trigonal planar geometry to one C(119), one C(254), and one C(68) atom. The C(253)-C(254) bond length is 1.49 Å. In the two hundred and fifty-second C site, C(254) is bonded in a distorted bent 120 degrees geometry to one C(253), one O(20), and one O(35) atom. The C(254)-O(20) bond length is 1.27 Å. The C(254)-O(35) bond length is 1.27 Å. In the two hundred and fifty-third C site, C(255) is bonded in a distorted single-bond geometry to one C(127), one C(76), and one H(140) atom. The C(255)-H(140) bond length is 1.08 Å. In the two hundred and fifty-fourth C site, C(256) is bonded in a trigonal planar geometry to one C(128), one C(257), and one C(77) atom. The C(256)-C(257) bond length is 1.51 Å. In the two hundred and fifty-fifth C site, C(257) is bonded in a trigonal planar geometry to one C(129), one C(256), and one C(78) atom. In the two hundred and fifty-sixth C site, C(258) is bonded in a trigonal planar geometry to one C(136), one C(259), and one C(85) atom. The C(258)-C(259) bond length is 1.49 Å. In the two hundred and fifty-seventh C site, C(259) is bonded in a distorted bent 120 degrees geometry to one C(258), one O(25), and one O(40) atom. The C(259)-O(25) bond length is 1.27 Å. The C(259)-O(40) bond length is 1.27 Å. In the two hundred and fifty-eighth C site, C(260) is bonded in a distorted single-bond geometry to one C(144), one C(93), and one H(141) atom. The C(260)-H(141) bond length is 1.08 Å. In the two hundred and fifty-ninth C site, C(261) is bonded in a trigonal planar geometry to one C(145), one C(262), and one C(94) atom. The C(261)-C(262) bond length is 1.51 Å. In the two hundred and sixtieth C site, C(262) is bonded in a trigonal planar geometry to one C(146,163); one C(261); and one C(95) atom. In the two hundred and sixty-first C site, C(263) is bonded in a trigonal planar geometry to one C(102), one C(153), and one C(264) atom. The C(263)-C(264) bond length is 1.49 Å. In the two hundred and sixty-second C site, C(264) is bonded in a distorted bent 120 degrees geometry to one C(263), one O(30), and one O(45) atom. The C(264)-O(30) bond length is 1.27 Å. The C(264)-O(45) bond length is 1.27 Å. There are one hundred and sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,17,28,59) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7,8,38,39) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(18,19) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(37) atom. In the twenty-first H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the twenty-second H site, H(25) is bonded in a single-bond geometry to one C(40) atom. In the twenty-third H site, H(26) is bonded in a single-bond geometry to one C(41) atom. In the twenty-fourth H site, H(27) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fifth H site, H(29) is bonded in a single-bond geometry to one C(49) atom. In the twenty-sixth H site, H(30) is bonded in a single-bond geometry to one C(50) atom. In the twenty-seventh H site, H(31) is bonded in a single-bond geometry to one C(51) atom. In the twenty-eighth H site, H(32) is bonded in a single-bond geometry to one C(54) atom. In the twenty-ninth H site, H(33) is bonded in a single-bond geometry to one C(55) atom. In the thirtieth H site, H(34,110) is bonded in a single-bond geometry to one C(57) atom. In the thirty-first H site, H(35) is bonded in a single-bond geometry to one C(58) atom. In the thirty-second H site, H(36) is bonded in a single-bond geometry to one C(60) atom. In the thirty-third H site, H(37) is bonded in a single-bond geometry to one C(61) atom. In the thirty-fourth H site, H(40) is bonded in a single-bond geometry to one C(66) atom. In the thirty-fifth H site, H(41) is bonded in a single-bond geometry to one C(67) atom. In the thirty-sixth H site, H(42,107,129) is bonded in a single-bond geometry to one C(68) atom. In the thirty-seventh H site, H(43) is bonded in a single-bond geometry to one C(71) atom. In the thirty-eighth H site, H(44) is bonded in a single-bond geometry to one C(72) atom. In the thirty-ninth H site, H(45) is bonded in a single-bond geometry to one C(74) atom. In the fortieth H site, H(46) is bonded in a single-bond geometry to one C(75) atom. In the forty-first H site, H(47) is bonded in a single-bond geometry to one C(77) atom. In the forty-second H site, H(48) is bonded in a single-bond geometry to one C(78) atom. In the forty-third H site, H(49,50,82,83) is bonded in a single-bond geometry to one C(81) atom. In the forty-fourth H site, H(51) is bonded in a single-bond geometry to one C(83) atom. In the forty-fifth H site, H(52) is bonded in a single-bond geometry to one C(84) atom. In the forty-sixth H site, H(53) is bonded in a single-bond geometry to one C(85) atom. In the forty-seventh H site, H(54) is bonded in a single-bond geometry to one C(88) atom. In the forty-eighth H site, H(55) is bonded in a single-bond geometry to one C(89) atom. In the forty-ninth H site, H(56) is bonded in a single-bond geometry to one C(91) atom. In the fiftieth H site, H(57) is bonded in a single-bond geometry to one C(92) atom. In the fifty-first H site, H(58) is bonded in a single-bond geometry to one C(94) atom. In the fifty-second H site, H(60) is bonded in a single-bond geometry to one C(98) atom. In the fifty-third H site, H(61) is bonded in a single-bond geometry to one C(99) atom. In the fifty-fourth H site, H(62) is bonded in a single-bond geometry to one C(100) atom. In the fifty-fifth H site, H(63) is bonded in a single-bond geometry to one C(101) atom. In the fifty-sixth H site, H(64) is bonded in a single-bond geometry to one C(102) atom. In the fifty-seventh H site, H(65) is bonded in a single-bond geometry to one C(105) atom. In the fifty-eighth H site, H(66) is bonded in a single-bond geometry to one C(106) atom. In the fifty-ninth H site, H(67) is bonded in a single-bond geometry to one C(108) atom. In the sixtieth H site, H(68) is bonded in a single-bond geometry to one C(109) atom. In the sixty-first H site, H(69) is bonded in a single-bond geometry to one C(111) atom. In the sixty-second H site, H(70) is bonded in a single-bond geometry to one C(112) atom. In the sixty-third H site, H(71,72) is bonded in a single-bond geometry to one C(115) atom. In the sixty-fourth H site, H(73) is bonded in a single-bond geometry to one C(117) atom. In the sixty-fifth H site, H(74) is bonded in a single-bond geometry to one C(118) atom. In the sixty-sixth H site, H(75) is bonded in a single-bond geometry to one C(119) atom. In the sixty-seventh H site, H(76) is bonded in a single-bond geometry to one C(122) atom. In the sixty-eighth H site, H(77,98) is bonded in a single-bond geometry to one C(123) atom. In the sixty-ninth H site, H(78,89,121) is bonded in a single-bond geometry to one C(125) atom. In the seventieth H site, H(79) is bonded in a single-bond geometry to one C(126) atom. In the seventy-first H site, H(80) is bonded in a single-bond geometry to one C(128) atom. In the seventy-second H site, H(81,92,102,113,124) is bonded in a single-bond geometry to one C(129) atom. In the seventy-third H site, H(84) is bonded in a single-bond geometry to one C(134) atom. In the seventy-fourth H site, H(85) is bonded in a single-bond geometry to one C(135) atom. In the seventy-fifth H site, H(86) is bonded in a single-bond geometry to one C(136) atom. In the seventy-sixth H site, H(87) is bonded in a single-bond geometry to one C(139) atom. In the seventy-seventh H site, H(88) is bonded in a single-bond geometry to one C(140) atom. In the seventy-eighth H site, H(90) is bonded in a single-bond geometry to one C(143) atom. In the seventy-ninth H site, H(91) is bonded in a single-bond geometry to one C(145) atom. In the eightieth H site, H(93) is bonded in a single-bond geometry to one C(149) atom. In the eighty-first H site, H(94) is bonded in a single-bond geometry to one C(151) atom. In the eighty-second H site, H(95) is bonded in a single-bond geometry to one C(152) atom. In the eighty-third H site, H(96) is bonded in a single-bond geometry to one C(153) atom. In the eighty-fourth H site, H(97) is bonded in a single-bond geometry to one C(156) atom. In the eighty-fifth H site, H(99) is bonded in a single-bond geometry to one C(159) atom. In the eighty-sixth H site, H(100) is bonded in a single-bond geometry to one C(160) atom. In the eighty-seventh H site, H(101) is bonded in a single-bond geometry to one C(162) atom. In the eighty-eighth H site, H(103,104) is bonded in a single-bond geometry to one C(166) atom. In the eighty-ninth H site, H(105) is bonded in a single-bond geometry to one C(168) atom. In the ninetieth H site, H(106) is bonded in a single-bond geometry to one C(169) atom. In the ninety-first H site, H(108) is bonded in a single-bond geometry to one C(173) atom. In the ninety-second H site, H(109) is bonded in a single-bond geometry to one C(174) atom. In the ninety-third H site, H(111) is bonded in a single-bond geometry to one C(177) atom. In the ninety-fourth H site, H(112) is bonded in a single-bond geometry to one C(179) atom. In the ninety-fifth H site, H(114,115) is bonded in a single-bond geometry to one C(183) atom. In the ninety-sixth H site, H(116) is bonded in a single-bond geometry to one C(185) atom. In the ninety-seventh H site, H(117) is bonded in a single-bond geometry to one C(186) atom. In the ninety-eighth H site, H(118) is bonded in a single-bond geometry to one C(187) atom. In the ninety-ninth H site, H(119) is bonded in a single-bond geometry to one C(190) atom. In the one hundredth H site, H(120) is bonded in a single-bond geometry to one C(191) atom. In the one hundred and first H site, H(122) is bonded in a single-bond geometry to one C(194) atom. In the one hundred and second H site, H(123) is bonded in a single-bond geometry to one C(196) atom. In the one hundred and third H site, H(125,126) is bonded in a single-bond geometry to one C(200) atom. In the one hundred and fourth H site, H(127) is bonded in a single-bond geometry to one C(202) atom. In the one hundred and fifth H site, H(128) is bonded in a single-bond geometry to one C(203) atom. In the one hundred and sixth H site, H(130) is bonded in a single-bond geometry to one C(209) atom. In the one hundred and seventh H site, H(131) is bonded in a single-bond geometry to one C(214) atom. In the one hundred and eighth H site, H(132) is bonded in a single-bond geometry to one C(219) atom. In the one hundred and ninth H site, H(133) is bonded in a single-bond geometry to one C(224) atom. In the one hundred and tenth H site, H(134) is bonded in a single-bond geometry to one C(229) atom. In the one hundred and eleventh H site, H(135) is bonded in a single-bond geometry to one C(234) atom. In the one hundred and twelfth H site, H(136,139) is bonded in a single-bond geometry to one C(235) atom. In the one hundred and thirteenth H site, H(137) is bonded in a single-bond geometry to one C(240) atom. In the one hundred and fourteenth H site, H(138) is bonded in a single-bond geometry to one C(245) atom. In the one hundred and fifteenth H site, H(140) is bonded in a single-bond geometry to one C(255) atom. In the one hundred and sixteenth H site, H(141) is bonded in a single-bond geometry to one C(260) atom. There are seventy-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(13) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(14) and one C(11) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(239) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(15) and one C(18) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(16) and one C(28) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(28) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(244) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(17) and one C(35) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(18) and one C(45) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(35) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(45) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(249) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Zn(19) and one C(52) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Zn(20) and one C(62) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(52) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(62) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(254) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Zn(21) and one C(69) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Zn(22) and one C(79) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(69) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 120 degrees geometry to one Zn(5) and one C(79) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(259) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Zn(23) and one C(86) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Zn(24) and one C(96) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(86) atom. In the twenty-ninth O site, O(29) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(96) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(264) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 120 degrees geometry to one Zn(19) and one C(103) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Zn(20) and one C(113) atom. In the thirty-third O site, O(33) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(103) atom. In the thirty-fourth O site, O(34) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(113) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one Zn(11) and one C(254) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 120 degrees geometry to one Zn(21) and one C(120) atom. In the thirty-seventh O site, O(37) is bonded in a distorted bent 120 degrees geometry to one Zn(22) and one C(130) atom. In the thirty-eighth O site, O(38) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(120) atom. In the thirty-ninth O site, O(39) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(130) atom. In the fortieth O site, O(40) is bonded in a distorted bent 120 degrees geometry to one Zn(12) and one C(259) atom. In the forty-first O site, O(41) is bonded in a distorted bent 120 degrees geometry to one Zn(23) and one C(137) atom. In the forty-second O site, O(42) is bonded in a distorted bent 120 degrees geometry to one Zn(24) and one C(147) atom. In the forty-third O site, O(43) is bonded in a distorted bent 120 degrees geometry to one Zn(9) and one C(137) atom. In the forty-fourth O site, O(44) is bonded in a distorted bent 120 degrees geometry to one Zn(9) and one C(147) atom. In the forty-fifth O site, O(45) is bonded in a distorted bent 120 degrees geometry to one Zn(10) and one C(264) atom. In the forty-sixth O site, O(46) is bonded in a distorted bent 120 degrees geometry to one Zn(13) and one C(154) atom. In the forty-seventh O site, O(47) is bonded in a distorted bent 120 degrees geometry to one Zn(14) and one C(164) atom. In the forty-eighth O site, O(48) is bonded in a distorted bent 120 degrees geometry to one Zn(10) and one C(154) atom. In the forty-ninth O site, O(49) is bonded in a distorted bent 120 degrees geometry to one Zn(10) and one C(164) atom. In the fiftieth O site, O(50) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(239) atom. In the fifty-first O site, O(51) is bonded in a distorted bent 120 degrees geometry to one Zn(15) and one C(171) atom. In the fifty-second O site, O(52) is bonded in a distorted bent 120 degrees geometry to one Zn(16) and one C(181) atom. In the fifty-third O site, O(53) is bonded in a distorted bent 120 degrees geometry to one Zn(11) and one C(171) atom. In the fifty-fourth O site, O(54) is bonded in a distorted bent 120 degrees geometry to one Zn(11) and one C(181) atom. In the fifty-fifth O site, O(55) is bonded in a distorted bent 120 degrees geometry to one Zn(9) and one C(244) atom. In the fifty-sixth O site, O(56) is bonded in a distorted bent 120 degrees geometry to one Zn(17) and one C(188) atom. In the fifty-seventh O site, O(57) is bonded in a distorted bent 120 degrees geometry to one Zn(18) and one C(198) atom. In the fifty-eighth O site, O(58) is bonded in a distorted bent 120 degrees geometry to one Zn(12) and one C(188) atom. In the fifty-ninth O site, O(59) is bonded in a distorted bent 120 degrees geometry to one Zn(12) and one C(198) atom. In the sixtieth O site, O(60) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(249) atom. In the sixty-first O site, O(61) is bonded in a tetrahedral geometry to one Zn(1), one Zn(10), one Zn(13), and one Zn(14) atom. In the sixty-second O site, O(62) is bonded in a distorted bent 120 degrees geometry to one Zn(13) and one C(205) atom. In the sixty-third O site, O(63) is bonded in a bent 120 degrees geometry to one Zn(14) and one C(205) atom. In the sixty-fourth O site, O(64) is bonded in a tetrahedral geometry to one Zn(11), one Zn(15), one Zn(16), and one Zn(2) atom. In the sixty-fifth O site, O(65) is bonded in a distorted bent 120 degrees geometry to one Zn(15) and one C(210) atom. In the sixty-sixth O site, O(66) is bonded in a bent 120 degrees geometry to one Zn(16) and one C(210) atom. In the sixty-seventh O site, O(67) is bonded in a tetrahedral geometry to one Zn(12), one Zn(17), one Zn(18), and one Zn(3) atom. In the sixty-eighth O site, O(68) is bonded in a distorted bent 120 degrees geometry to one Zn(17) and one C(215) atom. In the sixty-ninth O site, O(69) is bonded in a bent 120 degrees geometry to one Zn(18) and one C(215) atom. In the seventieth O site, O(70) is bonded in a tetrahedral geometry to one Zn(19), one Zn(20), one Zn(4), and one Zn(7) atom. In the seventy-first O site, O(71) is bonded in a distorted bent 120 degrees geometry to one Zn(19) and one C(220) atom. In the seventy-second O site, O(72) is bonded in a bent 120 degrees geometry to one Zn(20) and one C(220) atom. In the seventy-third O site, O(73) is bonded in a tetrahedral geometry to one Zn(21), one Zn(22), one Zn(5), and one Zn(8) atom. In the seventy-fourth O site, O(74) is bonded in a distorted bent 120 degrees geometry to one Zn(21) and one C(225) atom. In the seventy-fifth O site, O(75) is bonded in a bent 120 degrees geometry to one Zn(22) and one C(225) atom. In the seventy-sixth O site, O(76) is bonded in a tetrahedral geometry to one Zn(23), one Zn(24), one Zn(6), and one Zn(9) atom. In the seventy-seventh O site, O(77) is bonded in a distorted bent 120 degrees geometry to one Zn(23) and one C(230) atom. In the seventy-eighth O site, O(78) is bonded in a bent 120 degrees geometry to one Zn(24) and one C(230) atom. Linkers: 5 [O]C(=O)c1ccc(C([O])=O)cc1 ,8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,1 [O]C(=O)c1[c][c]c(C([O])=O)c[c]1. Metal clusters: 6 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: muo. The MOF has largest included sphere 23.70 A, density 0.39 g/cm3, surface area 4153.59 m2/g, accessible volume 1.98 cm3/g

TOHSAL_clean

Cu(OOCC6H4COO)CuH24(C7O)6(CH3)2 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, eight Cu(OOCC6H4COO) clusters, and eight CuH24(C7O)6 clusters. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(7), and one O(8) atom. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(7) bond length is 1.94 Å. The Cu(1)-O(8) bond length is 2.04 Å. There are eight inequivalent C sites. In the first C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(1), and one O(7) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-O(1) bond length is 1.20 Å. The C(7)-O(7) bond length is 1.39 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6,7) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(6,7) bond length is 0.93 Å. In the third C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) atom. The C(11)-C(12) bond length is 1.41 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6,7) atom. The C(12)-H(6,7) bond length is 0.93 Å. In the fifth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(2), and one O(8) atom. The C(14)-C(25) bond length is 1.51 Å. The C(14)-O(2) bond length is 1.24 Å. The C(14)-O(8) bond length is 1.22 Å. In the sixth C site, C(25) is bonded in a trigonal planar geometry to one C(14), one C(26), and one C(30) atom. The C(25)-C(26) bond length is 1.41 Å. The C(25)-C(30) bond length is 1.41 Å. In the seventh C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(13) atom. The C(26)-H(13) bond length is 0.93 Å. In the eighth C site, C(30) is bonded in a distorted single-bond geometry to one C(25) and one H(16) atom. The C(30)-H(16) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(6,7) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(30) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the fourth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. In each CuH24(C7O)6 cluster, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. The Cu(2)-O(3) bond length is 1.95 Å. The Cu(2)-O(4) bond length is 1.97 Å. The Cu(2)-O(5) bond length is 1.96 Å. The Cu(2)-O(6) bond length is 1.93 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(23), and one C(6) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(23) bond length is 1.51 Å. The C(1)-C(6) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(2,3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(38), and one C(5) atom. The C(4)-C(38) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(5)-H(2,3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(9) atom. The C(8)-C(13) bond length is 1.41 Å. The C(8)-C(18) bond length is 1.55 Å. The C(8)-C(9) bond length is 1.41 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5,8) atom. The C(9)-H(5,8) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(5,8) atom. The C(13)-H(5,8) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(39) atom. The C(15)-C(16) bond length is 1.41 Å. The C(15)-C(20) bond length is 1.41 Å. The C(15)-C(39) bond length is 1.47 Å. In the eleventh C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one O(9) atom. The C(16)-O(9) bond length is 1.39 Å. In the twelfth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(17)-C(18) bond length is 1.41 Å. The C(17)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(8) atom. The C(18)-C(19) bond length is 1.41 Å. In the fourteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(24) bond length is 1.43 Å. In the fifteenth C site, C(20) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.37 Å. In the sixteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(11) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(23) is bonded in a trigonal planar geometry to one C(1), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.35 Å. In the nineteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the twentieth C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one H(14,15) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-H(14,15) bond length is 0.93 Å. In the twenty-first C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(47) atom. The C(28)-C(29) bond length is 1.41 Å. The C(28)-C(47) bond length is 1.50 Å. In the twenty-second C site, C(29) is bonded in a single-bond geometry to one C(28) and one H(14,15) atom. The C(29)-H(14,15) bond length is 0.93 Å. In the twenty-third C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(4), and one O(5) atom. The C(31)-C(35) bond length is 1.58 Å. The C(31)-O(4) bond length is 1.27 Å. The C(31)-O(5) bond length is 1.21 Å. In the twenty-fourth C site, C(32) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(42) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-C(37) bond length is 1.41 Å. The C(32)-C(42) bond length is 1.47 Å. In the twenty-fifth C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(17) atom. The C(33)-H(17) bond length is 0.93 Å. In the twenty-sixth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(18) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-H(18) bond length is 0.93 Å. In the twenty-seventh C site, C(35) is bonded in a trigonal planar geometry to one C(31), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.41 Å. In the twenty-eighth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one C(37), and one H(19) atom. The C(36)-C(37) bond length is 1.41 Å. The C(36)-H(19) bond length is 0.93 Å. In the twenty-ninth C site, C(37) is bonded in a distorted single-bond geometry to one C(32), one C(36), and one H(20) atom. The C(37)-H(20) bond length is 0.93 Å. In the thirtieth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(6) atom. The C(38)-O(3) bond length is 1.36 Å. The C(38)-O(6) bond length is 1.34 Å. In the thirty-first C site, C(39) is bonded in a trigonal planar geometry to one C(15), one C(40), and one C(44) atom. The C(39)-C(40) bond length is 1.41 Å. The C(39)-C(44) bond length is 1.41 Å. In the thirty-second C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one O(10) atom. The C(40)-O(10) bond length is 1.36 Å. In the thirty-third C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one H(21) atom. The C(41)-C(42) bond length is 1.41 Å. The C(41)-H(21) bond length is 0.93 Å. In the thirty-fourth C site, C(42) is bonded in a trigonal planar geometry to one C(32), one C(41), and one C(43) atom. The C(42)-C(43) bond length is 1.41 Å. In the thirty-fifth C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(48) atom. The C(43)-C(44) bond length is 1.41 Å. The C(43)-C(48) bond length is 1.40 Å. In the thirty-sixth C site, C(44) is bonded in a trigonal planar geometry to one C(39), one C(43), and one C(45) atom. The C(44)-C(45) bond length is 1.42 Å. In the thirty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(22) atom. The C(45)-H(22) bond length is 0.93 Å. In the thirty-eighth C site, C(46) is bonded in a distorted single-bond geometry to one C(47) and one H(23) atom. The C(46)-C(47) bond length is 1.41 Å. The C(46)-H(23) bond length is 0.93 Å. In the thirty-ninth C site, C(47) is bonded in a trigonal planar geometry to one C(28), one C(46), and one C(48) atom. The C(47)-C(48) bond length is 1.37 Å. In the fortieth C site, C(48) is bonded in a distorted single-bond geometry to one C(43), one C(47), and one H(24) atom. The C(48)-H(24) bond length is 0.93 Å. In the forty-first C site, C(49) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(25,26) and one O(10) atom. Both C(49)-H(25,26) bond lengths are 0.97 Å. The C(49)-O(10) bond length is 1.50 Å. In the forty-second C site, C(51) is bonded in a 3-coordinate geometry to one H(30), one H(31), and one O(9) atom. The C(51)-H(30) bond length is 0.97 Å. The C(51)-H(31) bond length is 0.97 Å. The C(51)-O(9) bond length is 1.51 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5,8) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(14,15) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(34) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(41) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(45) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(46) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(48) atom. In the eighteenth H site, H(25,26) is bonded in a single-bond geometry to one C(49) atom. In the nineteenth H site, H(30) is bonded in a single-bond geometry to one C(51) atom. In the twentieth H site, H(31) is bonded in a single-bond geometry to one C(51) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(38) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2) and one C(31) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(31) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(38) atom. In the fifth O site, O(9) is bonded in a bent 120 degrees geometry to one C(16) and one C(51) atom. In the sixth O site, O(10) is bonded in a bent 120 degrees geometry to one C(40) and one C(49) atom. Linkers: 8 CCOc1cc(-c2ccc(C([O])=O)cc2)c2cc(-c3ccc(C([O])=O)cc3)ccc2c1-c1c(OCC)cc(-c2ccc(C([O])=O)cc2)c2cc(-c3ccc(C([O])=O)cc3)ccc12. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: wbl. The MOF has largest included sphere 9.79 A, density 0.58 g/cm3, surface area 4746.01 m2/g, accessible volume 1.35 cm3/g

MIHHOA_clean

CdC13N2H11O5(CH)6(CH2)4C3NH5C8NH6O(CH3CO)2 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four (2,3-dimethylpyridin-4-yl)methanol molecules; twenty-four 02329_fluka molecules; sixteen 02329_fluka molecules; eight dimethyl ether molecules; four trimethylamine molecules; and four CdC13N2H11O5 clusters. In each CdC13N2H11O5 cluster, Cd(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-N(1) bond length is 2.32 Å. The Cd(1)-N(3) bond length is 2.37 Å. The Cd(1)-O(5) bond length is 2.33 Å. The Cd(1)-O(6) bond length is 2.36 Å. The Cd(1)-O(7) bond length is 2.40 Å. The Cd(1)-O(8) bond length is 2.34 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(1)-C(4) bond length is 1.37 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a 2-coordinate geometry to one N(3) and one H(5) atom. The C(3)-N(3) bond length is 1.50 Å. The C(3)-H(5) bond length is 0.98 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(19) atom. The C(4)-C(17) bond length is 1.55 Å. The C(4)-C(19) bond length is 1.42 Å. In the fourth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(19), one C(25), and one N(1) atom. The C(7)-C(19) bond length is 1.42 Å. The C(7)-C(25) bond length is 1.40 Å. The C(7)-N(1) bond length is 1.38 Å. In the fifth C site, C(16) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(14,15) atoms. The C(16)-N(3) bond length is 1.49 Å. Both C(16)-H(14,15) bond lengths are 0.97 Å. In the sixth C site, C(17) is bonded in a distorted water-like geometry to one C(4), one H(16), and one O(2) atom. The C(17)-H(16) bond length is 0.98 Å. The C(17)-O(2) bond length is 1.39 Å. In the seventh C site, C(19) is bonded in a trigonal planar geometry to one C(23), one C(4), and one C(7) atom. The C(19)-C(23) bond length is 1.41 Å. In the eighth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(19) atom. The C(21)-N(1) bond length is 1.31 Å. The C(21)-H(19) bond length is 0.93 Å. In the ninth C site, C(23) is bonded in a single-bond geometry to one C(19) and one H(21) atom. The C(23)-H(21) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a single-bond geometry to one C(7) and one H(23) atom. The C(25)-H(23) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(28)-O(5) bond length is 1.25 Å. The C(28)-O(6) bond length is 1.24 Å. In the twelfth C site, C(27) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(24,25) atoms. The C(27)-N(3) bond length is 1.49 Å. Both C(27)-H(24,25) bond lengths are 0.97 Å. In the thirteenth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(38)-O(7) bond length is 1.25 Å. The C(38)-O(8) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(21), and one C(7) atom. In the second N site, N(3) is bonded in a distorted tetrahedral geometry to one Cd(1), one C(16), one C(27), and one C(3) atom. There are nine inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one O(2) atom. The H(3)-O(2) bond length is 0.82 Å. In the third H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(14,15) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(21) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(24,25) is bonded in a single-bond geometry to one C(27) atom. There are five inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to one C(17) and one H(3) atom. In the second O site, O(5) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(28) atom. In the third O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(28) atom. In the fourth O site, O(7) is bonded in a distorted single-bond geometry to one Cd(1) and one C(38) atom. In the fifth O site, O(8) is bonded in a distorted single-bond geometry to one Cd(1) and one C(38) atom. Linkers: 1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[C]N([C])[C].[C]N([CH])[CH].[N][CH][C](C(=[C])[C]/[C]=[C]/[O])O.[CH][C]C(=O)[O].O=[C]O[Cd]([N]([CH])([CH])[C])(/N=[C]\[C])([O])[O].[C]=[C][C]/C=[C]\[C]=C/[C][N].[O][Cd]/N=[C]\C=[C].[C][C][CH]O.[C][C]=[C].[C][C][N].[C]N=[CH].[C]N=[CH].[C]O[C].[C]O[C].[C]O[CH2].[C]O[CH2].[C]O[CH2].[O][C]=[C].[CH2][C][N].[C][O].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[O][Cd].[CH][N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[N].[CH]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd].[Cd].[Cd].[Cd].[Cd].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2] ,2 COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CC[N@@]3C[C@H]4C([O])=O)c2c1 ,1 [CH2].[CH2].[CH2].[CH2][N].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]N([CH])[CH2].[CH][CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[C][C]/C=[C]/[O].[C]N([C])[C].[C]N=[C].[C]N=[C].[C]N=[C].[C]N=[C].[C]O.[C]O.[C]O[C].[C][C].[C][C]=[CH].[C][C]=[CH].[C][C]=[CH].[C][C]C[C][N][CH].[C][N][Cd]([O])([O])([O])[N][C].[C][O].[C][O].[Cd].[Cd].[Cd].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Cd] ,1 [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[O][Cd]([N]([CH2])([CH])[CH])[O].[C]N([CH2])[CH2].[C]O[Cd](N([CH])[C])([O])([O])[O].O[C]C(=[C])/[C]=C(/[C]=[C])\[N].[C]/[C]=C(/C=[C]\C(=[C])[O])\[N].[O]/[C]=[C]/[C]C(=[C])[C][O].[CH][CH]C[CH][N].[Cd]O[C]=O.[C][C]=[CH].[C]N=[C].[C]N=[C].[C]N=[C].[C]O[CH2].[C]OC.[C]OC.[C]OC.[O][C]=[C].[CH2][CH][CH2].[C][C].[C][N].[C][N].[C][O].[C][O].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][CH].[C]=[CH].[C]O.[CH][N].[CH2][N].[CH2][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd].[Cd].[Cd].[Cd].[Cd].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[CH2].[CH2].[CH2].[CH2].[CH2].[CH2] ,1 [CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C][O].[CH][CH2].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]\[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N([C])[CH2].[C]OC.[C]OC.[C]O[C].[C][CH].[C][C].[C][C].[C][C].[C][C].[C][C]/C=[C]/[O].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][O].[C][O].[Cd].[Cd].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cd]([N])([O])([O])[O].[N][Cd][O].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Cd] ,1 [CH2].[CH2].[CH2].[CH2].[CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]/[C]=[C]\[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C([CH])=[CH].[C]N=[CH].[C]N=[CH].[C]O[C].[C][CH].[C][C].[C][C]=[CH].[C][C]=[CH].[C][C][CH].[C][N].[C][N].[C][N].[C][N].[C][O].[C][O].[C][O].[C][O].[C][O].[Cd].[Cd].[Cd].[Cd].[Cd].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cd][O].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Cd].[O][Cd]. Metal clusters: 2 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 4.99 A, density 1.31 g/cm3, surface area 4531.76 m2/g, accessible volume 0.27 cm3/g

QUSRUT_clean

U5C29H24(N6O11)2CHO2 crystallizes in the triclinic P-1 space group. The structure consists of two methanediol molecules inside a U5C29H24(N6O11)2 framework. In the U5C29H24(N6O11)2 framework, there are five inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(2), one O(21), one O(22), one O(3), and one O(8) atom. The U(1)-O(2) bond length is 2.33 Å. The U(1)-O(21) bond length is 2.49 Å. The U(1)-O(22) bond length is 2.46 Å. The U(1)-O(3) bond length is 2.33 Å. The U(1)-O(8) bond length is 2.38 Å. In the second U site, U(2) is bonded in a 4-coordinate geometry to one O(17), one O(20), one O(6), and one O(7) atom. The U(2)-O(17) bond length is 2.38 Å. The U(2)-O(20) bond length is 2.40 Å. The U(2)-O(6) bond length is 2.36 Å. The U(2)-O(7) bond length is 2.45 Å. In the third U site, U(3) is bonded in a 4-coordinate geometry to one O(10), one O(18), one O(19), and one O(9) atom. The U(3)-O(10) bond length is 2.47 Å. The U(3)-O(18) bond length is 2.33 Å. The U(3)-O(19) bond length is 2.36 Å. The U(3)-O(9) bond length is 2.45 Å. In the fourth U site, U(4) is bonded in a distorted pentagonal planar geometry to one O(11), one O(12), one O(13), one O(16), and one O(5) atom. The U(4)-O(11) bond length is 2.46 Å. The U(4)-O(12) bond length is 2.43 Å. The U(4)-O(13) bond length is 2.32 Å. The U(4)-O(16) bond length is 2.37 Å. The U(4)-O(5) bond length is 2.38 Å. In the fifth U site, U(5) is bonded in a 4-coordinate geometry to one O(1), one O(14), one O(15), and one O(4) atom. The U(5)-O(1) bond length is 2.39 Å. The U(5)-O(14) bond length is 2.32 Å. The U(5)-O(15) bond length is 2.36 Å. The U(5)-O(4) bond length is 2.40 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(4), one H(1), and one H(2) atom. The C(2)-N(4) bond length is 1.41 Å. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one O(3), and one O(4) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-O(3) bond length is 1.31 Å. The C(3)-O(4) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a 4-coordinate geometry to one C(3); one N(4); and two equivalent H(3,4) atoms. The C(4)-N(4) bond length is 1.49 Å. Both C(4)-H(3,4) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(5)-O(5) bond length is 1.27 Å. The C(5)-O(6) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(5,6) atoms. The C(6)-N(6) bond length is 1.47 Å. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one O(7), and one O(8) atom. The C(7)-C(8) bond length is 1.52 Å. The C(7)-O(7) bond length is 1.22 Å. The C(7)-O(8) bond length is 1.28 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(7), one N(6), one H(7), and one H(8) atom. The C(8)-N(6) bond length is 1.48 Å. The C(8)-H(7) bond length is 0.97 Å. The C(8)-H(8) bond length is 0.97 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one O(10), and one O(9) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(10) bond length is 1.25 Å. The C(9)-O(9) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(9); one N(5); and two equivalent H(9,10) atoms. The C(10)-N(5) bond length is 1.46 Å. Both C(10)-H(9,10) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(11), and one O(12) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-O(11) bond length is 1.20 Å. The C(11)-O(12) bond length is 1.29 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(11), one N(5), one H(11), and one H(12) atom. The C(12)-N(5) bond length is 1.46 Å. The C(12)-H(11) bond length is 0.97 Å. The C(12)-H(12) bond length is 0.97 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(13)-O(13) bond length is 1.23 Å. The C(13)-O(14) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one N(11) and two equivalent H(13,14) atoms. The C(14)-N(11) bond length is 1.48 Å. Both C(14)-H(13,14) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(15)-O(15) bond length is 1.23 Å. The C(15)-O(16) bond length is 1.27 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal non-coplanar geometry to one N(11), one H(15), and one H(16) atom. The C(16)-N(11) bond length is 1.38 Å. The C(16)-H(15) bond length is 0.97 Å. The C(16)-H(16) bond length is 0.97 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(17) and one O(18) atom. The C(17)-O(17) bond length is 1.26 Å. The C(17)-O(18) bond length is 1.26 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one N(10) and two equivalent H(17,18) atoms. The C(18)-N(10) bond length is 1.45 Å. Both C(18)-H(17,18) bond lengths are 0.97 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(19), and one O(20) atom. The C(19)-C(20) bond length is 1.46 Å. The C(19)-O(19) bond length is 1.22 Å. The C(19)-O(20) bond length is 1.22 Å. In the twentieth C site, C(20) is bonded in a 4-coordinate geometry to one C(19), one N(10), one H(19), and one H(20) atom. The C(20)-N(10) bond length is 1.48 Å. The C(20)-H(19) bond length is 0.97 Å. The C(20)-H(20) bond length is 0.97 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(22) atom. The C(21)-O(21) bond length is 1.24 Å. The C(21)-O(22) bond length is 1.28 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one N(12) and two equivalent H(21,22) atoms. The C(22)-N(12) bond length is 1.40 Å. Both C(22)-H(21,22) bond lengths are 0.97 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(5) atom. The C(23)-N(2) bond length is 1.31 Å. The C(23)-N(3) bond length is 1.33 Å. The C(23)-N(5) bond length is 1.39 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(24)-N(1) bond length is 1.31 Å. The C(24)-N(3) bond length is 1.35 Å. The C(24)-N(4) bond length is 1.37 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(6) atom. The C(25)-N(1) bond length is 1.32 Å. The C(25)-N(2) bond length is 1.33 Å. The C(25)-N(6) bond length is 1.39 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one N(11), one N(7), and one N(9) atom. The C(26)-N(11) bond length is 1.37 Å. The C(26)-N(7) bond length is 1.29 Å. The C(26)-N(9) bond length is 1.39 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one N(10), one N(7), and one N(8) atom. The C(27)-N(10) bond length is 1.32 Å. The C(27)-N(7) bond length is 1.33 Å. The C(27)-N(8) bond length is 1.35 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one N(12), one N(8), and one N(9) atom. The C(28)-N(12) bond length is 1.36 Å. The C(28)-N(8) bond length is 1.34 Å. The C(28)-N(9) bond length is 1.33 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal non-coplanar geometry to one N(12) and two equivalent H(23,24) atoms. The C(29)-N(12) bond length is 1.39 Å. Both C(29)-H(23,24) bond lengths are 0.97 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(23) and one C(25) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(23) and one C(24) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(4) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(23) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(25), one C(6), and one C(8) atom. In the seventh N site, N(7) is bonded in a bent 120 degrees geometry to one C(26) and one C(27) atom. In the eighth N site, N(8) is bonded in a bent 120 degrees geometry to one C(27) and one C(28) atom. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(26) and one C(28) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(27) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(26) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(22), one C(28), and one C(29) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(13,14) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(17,18) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(21,22) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(23,24) is bonded in a single-bond geometry to one C(29) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(5) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one U(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one U(5) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one U(4) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one U(2) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one U(2) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(7) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one U(3) and one C(9) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one U(3) and one C(9) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(4) and one C(11) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(4) and one C(11) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one U(4) and one C(13) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one U(5) and one C(13) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one U(5) and one C(15) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one U(4) and one C(15) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one U(2) and one C(17) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one U(3) and one C(17) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one U(3) and one C(19) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one U(2) and one C(19) atom. In the twenty-first O site, O(21) is bonded in a distorted L-shaped geometry to one U(1) and one C(21) atom. In the twenty-second O site, O(22) is bonded in a distorted L-shaped geometry to one U(1) and one C(21) atom. Linkers: 2 [O]C(=O)CN(C1=NC(=[N]=C([N]1)N(CC(=O)[O])CC(=O)[O])N(CC(=O)[O])CC(=O)[O])CC(=O)O ,2 [O]C(=O)CN(C1=NC(=[N]=C([N]1)N(CC(=O)[O])CC(=O)[O])N(CC(=O)[O])CC(=O)[O])CC(=O)[O]. Metal clusters: 10 [U]. The MOF has largest included sphere 5.91 A, density 2.16 g/cm3, surface area 2302.58 m2/g, accessible volume 0.22 cm3/g

KUXLUL_clean

Cu2C8H4SO8 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal pyramidal geometry to one O(4), one O(5), and two equivalent O(2) atoms. The Cu(1)-O(4) bond length is 1.94 Å. The Cu(1)-O(5) bond length is 2.28 Å. Both Cu(1)-O(2) bond lengths are 1.93 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Cu(2)-O(1) bond lengths are 1.95 Å. Both Cu(2)-O(4) bond lengths are 1.99 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to two equivalent C(3) and one S(1) atom. Both C(5)-C(3) bond lengths are 1.39 Å. The C(5)-S(1) bond length is 1.78 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.84 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one O(5), and two equivalent O(3) atoms. The S(1)-O(5) bond length is 1.45 Å. Both S(1)-O(3) bond lengths are 1.44 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(2) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1. Metal clusters: 1 [O][S@](=O)O[Cu@]1(O)O[C]O[Cu]O[C]O[Cu@@](O)(O[S@]([O])=O)O[C]O[Cu]O[C]O1 ,1 [O][S@@](=O)O[Cu@]1(O)O[C]O[Cu]O[C]O[Cu@@](O)(O[S@@]([O])=O)O[C]O[Cu]O[C]O1. RCSR code: rtl. The MOF has largest included sphere 5.74 A, density 1.22 g/cm3, surface area 3127.44 m2/g, accessible volume 0.46 cm3/g

HIYLUY_clean

KHoC8(NO4)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(14), one O(2), and one O(9) atom. The K(1)-O(1) bond length is 3.07 Å. The K(1)-O(12) bond length is 2.65 Å. The K(1)-O(14) bond length is 2.93 Å. The K(1)-O(2) bond length is 2.63 Å. The K(1)-O(9) bond length is 3.14 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(15), one O(19), and one O(20) atom. The K(2)-O(10) bond length is 2.91 Å. The K(2)-O(11) bond length is 2.73 Å. The K(2)-O(13) bond length is 3.12 Å. The K(2)-O(15) bond length is 2.61 Å. The K(2)-O(19) bond length is 3.18 Å. The K(2)-O(20) bond length is 2.87 Å. In the third K site, K(3) is bonded in a distorted hexagonal planar geometry to one O(18), one O(4), two equivalent O(3), and two equivalent O(7) atoms. The K(3)-O(18) bond length is 3.07 Å. The K(3)-O(4) bond length is 2.86 Å. Both K(3)-O(3) bond lengths are 2.68 Å. Both K(3)-O(7) bond lengths are 3.01 Å. There are three inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 7-coordinate geometry to one N(3), one O(2), one O(20), one O(3), one O(6), one O(7), and one O(9) atom. The Ho(1)-N(3) bond length is 2.48 Å. The Ho(1)-O(2) bond length is 2.58 Å. The Ho(1)-O(20) bond length is 2.35 Å. The Ho(1)-O(3) bond length is 2.43 Å. The Ho(1)-O(6) bond length is 2.37 Å. The Ho(1)-O(7) bond length is 2.38 Å. The Ho(1)-O(9) bond length is 2.35 Å. In the second Ho site, Ho(2) is bonded in a 7-coordinate geometry to one N(2), one O(1), one O(10), one O(11), one O(12), one O(14), and one O(21) atom. The Ho(2)-N(2) bond length is 2.50 Å. The Ho(2)-O(1) bond length is 2.34 Å. The Ho(2)-O(10) bond length is 2.37 Å. The Ho(2)-O(11) bond length is 2.48 Å. The Ho(2)-O(12) bond length is 2.57 Å. The Ho(2)-O(14) bond length is 2.37 Å. The Ho(2)-O(21) bond length is 2.40 Å. In the third Ho site, Ho(3) is bonded in a 7-coordinate geometry to one N(6), one O(16), one O(4), two equivalent O(13), and two equivalent O(15) atoms. The Ho(3)-N(6) bond length is 2.47 Å. The Ho(3)-O(16) bond length is 2.38 Å. The Ho(3)-O(4) bond length is 2.36 Å. Both Ho(3)-O(13) bond lengths are 2.38 Å. Both Ho(3)-O(15) bond lengths are 2.50 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(24), one C(5), and one N(6) atom. The C(1)-C(24) bond length is 1.53 Å. The C(1)-C(5) bond length is 1.36 Å. The C(1)-N(6) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(15), one C(16), and one N(2) atom. The C(2)-C(15) bond length is 1.38 Å. The C(2)-C(16) bond length is 1.52 Å. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(13), one C(8), and one N(3) atom. The C(3)-C(13) bond length is 1.52 Å. The C(3)-C(8) bond length is 1.39 Å. The C(3)-N(3) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one N(4) atom. The C(4)-C(10) bond length is 1.51 Å. The C(4)-C(9) bond length is 1.40 Å. The C(4)-N(4) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(1), one C(18), and one N(4) atom. The C(5)-C(18) bond length is 1.52 Å. The C(5)-N(4) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(2), and one O(3) atom. The C(6)-C(14) bond length is 1.53 Å. The C(6)-O(2) bond length is 1.24 Å. The C(6)-O(3) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(22), one C(23), and one N(5) atom. The C(7)-C(22) bond length is 1.39 Å. The C(7)-C(23) bond length is 1.53 Å. The C(7)-N(5) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(11), one C(3), and one N(1) atom. The C(8)-C(11) bond length is 1.53 Å. The C(8)-N(1) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(17), one C(4), and one N(6) atom. The C(9)-C(17) bond length is 1.53 Å. The C(9)-N(6) bond length is 1.33 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent O(7) atoms. Both C(10)-O(7) bond lengths are 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(8), one O(10), and one O(13) atom. The C(11)-O(10) bond length is 1.25 Å. The C(11)-O(13) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(14), and one O(5) atom. The C(12)-C(22) bond length is 1.52 Å. The C(12)-O(14) bond length is 1.27 Å. The C(12)-O(5) bond length is 1.23 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(19), and one O(20) atom. The C(13)-O(19) bond length is 1.23 Å. The C(13)-O(20) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(19), one C(6), and one N(1) atom. The C(14)-C(19) bond length is 1.39 Å. The C(14)-N(1) bond length is 1.35 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(5) atom. The C(15)-C(20) bond length is 1.51 Å. The C(15)-N(5) bond length is 1.34 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(17), and one O(21) atom. The C(16)-O(17) bond length is 1.23 Å. The C(16)-O(21) bond length is 1.26 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(18), and one O(4) atom. The C(17)-O(18) bond length is 1.23 Å. The C(17)-O(4) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(5) and two equivalent O(15) atoms. Both C(18)-O(15) bond lengths are 1.24 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one N(3) atom. The C(19)-N(3) bond length is 1.32 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(11), and one O(12) atom. The C(20)-O(11) bond length is 1.26 Å. The C(20)-O(12) bond length is 1.24 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(21)-O(6) bond length is 1.27 Å. The C(21)-O(8) bond length is 1.23 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(12), one C(7), and one N(2) atom. The C(22)-N(2) bond length is 1.34 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(7), one O(1), and one O(9) atom. The C(23)-O(1) bond length is 1.25 Å. The C(23)-O(9) bond length is 1.24 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(16), and one O(22) atom. The C(24)-O(16) bond length is 1.26 Å. The C(24)-O(22) bond length is 1.25 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(14) and one C(8) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ho(2), one C(2), and one C(22) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ho(1), one C(19), and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(15) and one C(7) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ho(3), one C(1), and one C(9) atom. There are twenty-two inequivalent O sites. In the first O site, O(12) is bonded in a distorted single-bond geometry to one K(1), one Ho(2), and one C(20) atom. In the second O site, O(13) is bonded in a 1-coordinate geometry to one K(2), one Ho(3), and one C(11) atom. In the third O site, O(14) is bonded in a distorted single-bond geometry to one K(1), one Ho(2), and one C(12) atom. In the fourth O site, O(15) is bonded in a distorted single-bond geometry to one K(2), one Ho(3), and one C(18) atom. In the fifth O site, O(16) is bonded in a bent 120 degrees geometry to one Ho(3) and one C(24) atom. In the sixth O site, O(17) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(18) is bonded in a single-bond geometry to one K(3) and one C(17) atom. In the eighth O site, O(19) is bonded in a single-bond geometry to one K(2) and one C(13) atom. In the ninth O site, O(20) is bonded in a distorted single-bond geometry to one K(2), one Ho(1), and one C(13) atom. In the tenth O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Ho(2) and one C(16) atom. In the eleventh O site, O(22) is bonded in a single-bond geometry to one C(24) atom. In the twelfth O site, O(1) is bonded in a 1-coordinate geometry to one K(1), one Ho(2), and one C(23) atom. In the thirteenth O site, O(2) is bonded in a distorted single-bond geometry to one K(1), one Ho(1), and one C(6) atom. In the fourteenth O site, O(3) is bonded in a distorted single-bond geometry to one K(3), one Ho(1), and one C(6) atom. In the fifteenth O site, O(4) is bonded in a distorted single-bond geometry to one K(3), one Ho(3), and one C(17) atom. In the sixteenth O site, O(5) is bonded in a single-bond geometry to one C(12) atom. In the seventeenth O site, O(6) is bonded in a bent 120 degrees geometry to one Ho(1) and one C(21) atom. In the eighteenth O site, O(7) is bonded in a 1-coordinate geometry to one K(3), one Ho(1), and one C(10) atom. In the nineteenth O site, O(8) is bonded in a single-bond geometry to one C(21) atom. In the twentieth O site, O(9) is bonded in a 1-coordinate geometry to one K(1), one Ho(1), and one C(23) atom. In the twenty-first O site, O(10) is bonded in a 3-coordinate geometry to one K(2), one Ho(2), and one C(11) atom. In the twenty-second O site, O(11) is bonded in a distorted single-bond geometry to one K(2), one Ho(2), and one C(20) atom. Linkers: 20 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 20 [K] ,20 [Ho]. The MOF has largest included sphere 4.39 A, density 2.07 g/cm3, surface area 2176.75 m2/g, accessible volume 0.15 cm3/g

DOYBEA_clean

AlC4H3O5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Al(1)-O(2) bond lengths are 1.92 Å. Both Al(1)-O(3) bond lengths are 1.92 Å. Both Al(1)-O(5) bond lengths are 1.89 Å. In the second Al site, Al(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both Al(2)-O(1) bond lengths are 2.01 Å. Both Al(2)-O(4) bond lengths are 1.96 Å. Both Al(2)-O(5) bond lengths are 1.85 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.30 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.32 Å. The C(2)-H(1) bond length is 1.14 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-H(2) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.20 Å. The C(4)-O(4) bond length is 1.24 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. The H(3)-O(5) bond length is 1.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Al(1), one Al(2), and one H(3) atom. Linkers: 4 [O]C(=O)/C=C/C([O])=O. Metal clusters: 4 [Al]. The MOF has largest included sphere 5.83 A, density 1.06 g/cm3, surface area 3604.81 m2/g, accessible volume 0.51 cm3/g

BEFMUW_clean

Co3Al2(PO4)5 crystallizes in the monoclinic C2 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Co(1)-O(10) bond length is 1.90 Å. The Co(1)-O(5) bond length is 1.91 Å. The Co(1)-O(8) bond length is 1.90 Å. The Co(1)-O(9) bond length is 1.89 Å. In the second Co site, Co(2) is bonded to one O(1), one O(14), one O(16), and one O(17) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Co(2)-O(1) bond length is 1.85 Å. The Co(2)-O(14) bond length is 1.85 Å. The Co(2)-O(16) bond length is 1.88 Å. The Co(2)-O(17) bond length is 1.88 Å. In the third Co site, Co(3,4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both Co(3,4)-O(2) bond lengths are 1.94 Å. Both Co(3,4)-O(3) bond lengths are 1.94 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(15), one O(18), one O(19), and one O(20) atom to form AlO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(1)-O(15) bond length is 1.91 Å. The Al(1)-O(18) bond length is 1.90 Å. The Al(1)-O(19) bond length is 1.89 Å. The Al(1)-O(20) bond length is 1.90 Å. In the second Al site, Al(2) is bonded to one O(11), one O(4), one O(6), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(11) bond length is 1.85 Å. The Al(2)-O(4) bond length is 1.85 Å. The Al(2)-O(6) bond length is 1.88 Å. The Al(2)-O(7) bond length is 1.88 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra; a cornercorner with one Co(3,4)O4 tetrahedra; and corners with two equivalent Co(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(1)O4 tetrahedra; a cornercorner with one Co(3,4)O4 tetrahedra; and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(18), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Co(3,4)O4 tetrahedra; a cornercorner with one Al(2)O4 tetrahedra; and corners with two equivalent Al(1)O4 tetrahedra. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(12) bond length is 1.52 Å. The P(3)-O(18) bond length is 1.53 Å. The P(3)-O(20) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(16), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one Co(3,4)O4 tetrahedra; a cornercorner with one Al(1)O4 tetrahedra; and corners with two equivalent Co(2)O4 tetrahedra. The P(4)-O(13) bond length is 1.52 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.52 Å. The P(4)-O(19) bond length is 1.51 Å. In the fifth P site, P(5) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. Both P(5)-O(5) bond lengths are 1.50 Å. Both P(5)-O(7) bond lengths are 1.53 Å. In the sixth P site, P(6) is bonded to two equivalent O(15) and two equivalent O(17) atoms to form PO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. Both P(6)-O(15) bond lengths are 1.50 Å. Both P(6)-O(17) bond lengths are 1.53 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(3,4) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(3,4) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Al(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Al(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(2) and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(3,4) and one P(3) atom. The O(12)-Co(3,4) bond length is 1.94 Å. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Co(3,4) and one P(4) atom. The O(13)-Co(3,4) bond length is 1.94 Å. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Al(1) and one P(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Co(2) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Al(1) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. Linkers: 20 [O]P([O])([O])=O. Metal clusters: 8 [Al] ,12 [Co]. The MOF has largest included sphere 4.19 A, density 1.86 g/cm3, surface area 2505.19 m2/g, accessible volume 0.23 cm3/g

WEBJUK_clean

Mn14In9(C55O38)3 crystallizes in the trigonal P-3 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(27), one O(29), one O(36), and one O(37) atom. The Mn(1)-O(27) bond length is 2.11 Å. The Mn(1)-O(29) bond length is 2.17 Å. The Mn(1)-O(36) bond length is 2.16 Å. The Mn(1)-O(37) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(27), one O(30), and one O(33) atom. The Mn(2)-O(27) bond length is 2.11 Å. The Mn(2)-O(30) bond length is 2.19 Å. The Mn(2)-O(33) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded in a distorted rectangular see-saw-like geometry to one O(28), one O(31), one O(35), and one O(38) atom. The Mn(3)-O(28) bond length is 2.14 Å. The Mn(3)-O(31) bond length is 2.09 Å. The Mn(3)-O(35) bond length is 2.32 Å. The Mn(3)-O(38) bond length is 2.07 Å. In the fourth Mn site, Mn(4) is bonded in a 3-coordinate geometry to one O(28), one O(32), and one O(34) atom. The Mn(4)-O(28) bond length is 2.08 Å. The Mn(4)-O(32) bond length is 2.14 Å. The Mn(4)-O(34) bond length is 2.04 Å. In the fifth Mn site, Mn(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(4) atoms. All Mn(5)-O(4) bond lengths are 2.00 Å. In the sixth Mn site, Mn(6) is bonded in a distorted T-shaped geometry to three equivalent O(3) atoms. All Mn(6)-O(3) bond lengths are 2.00 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a distorted hexagonal bipyramidal geometry to one O(10), one O(14), one O(15), one O(16), one O(18), one O(2), one O(6), and one O(7) atom. The In(1)-O(10) bond length is 2.24 Å. The In(1)-O(14) bond length is 2.26 Å. The In(1)-O(15) bond length is 2.21 Å. The In(1)-O(16) bond length is 2.23 Å. The In(1)-O(18) bond length is 2.26 Å. The In(1)-O(2) bond length is 2.23 Å. The In(1)-O(6) bond length is 2.47 Å. The In(1)-O(7) bond length is 2.43 Å. In the second In site, In(2) is bonded in a distorted hexagonal bipyramidal geometry to one O(1), one O(17), one O(19), one O(22), one O(23), one O(24), one O(5), and one O(8) atom. The In(2)-O(1) bond length is 2.41 Å. The In(2)-O(17) bond length is 2.30 Å. The In(2)-O(19) bond length is 2.34 Å. The In(2)-O(22) bond length is 2.22 Å. The In(2)-O(23) bond length is 2.27 Å. The In(2)-O(24) bond length is 2.23 Å. The In(2)-O(5) bond length is 2.27 Å. The In(2)-O(8) bond length is 2.41 Å. In the third In site, In(3) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(20), one O(21), one O(25), one O(26), and one O(9) atom. The In(3)-O(11) bond length is 2.31 Å. The In(3)-O(12) bond length is 2.29 Å. The In(3)-O(13) bond length is 2.60 Å. The In(3)-O(20) bond length is 2.18 Å. The In(3)-O(21) bond length is 2.20 Å. The In(3)-O(25) bond length is 2.38 Å. The In(3)-O(26) bond length is 2.25 Å. The In(3)-O(9) bond length is 2.55 Å. There are fifty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 150 degrees geometry to one C(2), one O(13), and one O(25) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(13) bond length is 1.39 Å. The C(1)-O(25) bond length is 1.19 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.45 Å. The C(2)-C(7) bond length is 1.45 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.45 Å. The C(4)-C(8) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. The C(5)-C(6) bond length is 1.45 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.45 Å. The C(6)-C(9) bond length is 1.45 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(2) and one C(6) atom. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a 2-coordinate geometry to one C(6), one O(26), and one O(9) atom. The C(9)-O(26) bond length is 1.14 Å. The C(9)-O(9) bond length is 1.53 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(25) atom. The C(10)-C(20) bond length is 1.37 Å. The C(10)-C(24) bond length is 1.22 Å. The C(10)-C(25) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(29) atom. The C(11)-C(18) bond length is 1.50 Å. The C(11)-C(21) bond length is 1.64 Å. The C(11)-C(29) bond length is 1.21 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(30) atom. The C(12)-C(24) bond length is 1.49 Å. The C(12)-C(26) bond length is 1.69 Å. The C(12)-C(30) bond length is 1.29 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(10), and one O(7) atom. The C(13)-C(35) bond length is 1.46 Å. The C(13)-O(10) bond length is 1.24 Å. The C(13)-O(7) bond length is 1.27 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(2), and one O(6) atom. The C(14)-C(34) bond length is 1.35 Å. The C(14)-O(2) bond length is 1.34 Å. The C(14)-O(6) bond length is 1.21 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one O(1) and one O(5) atom. The C(15)-O(1) bond length is 1.26 Å. The C(15)-O(5) bond length is 1.35 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(23), one C(28), and one C(29) atom. The C(16)-C(23) bond length is 1.43 Å. The C(16)-C(28) bond length is 1.72 Å. The C(16)-C(29) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(30) atom. The C(17)-C(20) bond length is 1.52 Å. The C(17)-C(22) bond length is 1.68 Å. The C(17)-C(30) bond length is 1.16 Å. In the eighteenth C site, C(18) is bonded in a water-like geometry to one C(11) and one C(19) atom. The C(18)-C(19) bond length is 1.35 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(23), and one C(27) atom. The C(19)-C(23) bond length is 1.22 Å. The C(19)-C(27) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a water-like geometry to one C(10) and one C(17) atom. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(11), one O(19), and one O(24) atom. The C(21)-O(19) bond length is 1.24 Å. The C(21)-O(24) bond length is 1.27 Å. In the twenty-second C site, C(22) is bonded in a bent 120 degrees geometry to one C(17), one O(17), and one O(22) atom. The C(22)-O(17) bond length is 1.26 Å. The C(22)-O(22) bond length is 1.28 Å. In the twenty-third C site, C(23) is bonded in a bent 120 degrees geometry to one C(16) and one C(19) atom. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. In the twenty-fifth C site, C(25) is bonded in a distorted water-like geometry to one C(10), one O(11), and one O(20) atom. The C(25)-O(11) bond length is 1.27 Å. The C(25)-O(20) bond length is 1.29 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(12), one O(14), and one O(16) atom. The C(26)-O(14) bond length is 1.19 Å. The C(26)-O(16) bond length is 1.22 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(19), one O(12), and one O(21) atom. The C(27)-O(12) bond length is 1.25 Å. The C(27)-O(21) bond length is 1.25 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(16), one O(15), and one O(18) atom. The C(28)-O(15) bond length is 1.22 Å. The C(28)-O(18) bond length is 1.16 Å. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(11) and one C(16) atom. In the thirtieth C site, C(30) is bonded in a bent 120 degrees geometry to one C(12) and one C(17) atom. In the thirty-first C site, C(31) is bonded in a bent 120 degrees geometry to one O(23) and one O(8) atom. The C(31)-O(23) bond length is 1.35 Å. The C(31)-O(8) bond length is 1.25 Å. In the thirty-second C site, C(32) is bonded in a 4-coordinate geometry to one C(36), one C(37), one C(40), and one C(41) atom. The C(32)-C(36) bond length is 1.52 Å. The C(32)-C(37) bond length is 1.49 Å. The C(32)-C(40) bond length is 1.45 Å. The C(32)-C(41) bond length is 1.46 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(34) and one C(35) atom. The C(33)-C(34) bond length is 1.55 Å. The C(33)-C(35) bond length is 1.47 Å. In the thirty-fourth C site, C(34) is bonded in a 4-coordinate geometry to one C(14), one C(33), one C(46), and one C(47) atom. The C(34)-C(46) bond length is 1.45 Å. The C(34)-C(47) bond length is 1.46 Å. In the thirty-fifth C site, C(35) is bonded in a 4-coordinate geometry to one C(13), one C(33), one C(44), and one C(45) atom. The C(35)-C(44) bond length is 1.40 Å. The C(35)-C(45) bond length is 1.38 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(32), one C(37), and one C(38) atom. The C(36)-C(37) bond length is 1.08 Å. The C(36)-C(38) bond length is 1.27 Å. In the thirty-seventh C site, C(37) is bonded in a single-bond geometry to one C(32), one C(36), and one C(39) atom. The C(37)-C(39) bond length is 1.46 Å. In the thirty-eighth C site, C(38) is bonded in a distorted trigonal non-coplanar geometry to one C(36), one C(39), and one C(50) atom. The C(38)-C(39) bond length is 1.69 Å. The C(38)-C(50) bond length is 1.64 Å. In the thirty-ninth C site, C(39) is bonded in a distorted trigonal non-coplanar geometry to one C(37), one C(38), and one C(51) atom. The C(39)-C(51) bond length is 1.43 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(32), one C(41), and one C(43) atom. The C(40)-C(41) bond length is 1.14 Å. The C(40)-C(43) bond length is 1.36 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(32), one C(40), and one C(42) atom. The C(41)-C(42) bond length is 1.44 Å. In the forty-second C site, C(42) is bonded in a distorted trigonal non-coplanar geometry to one C(41), one C(43), and one C(51) atom. The C(42)-C(43) bond length is 1.72 Å. The C(42)-C(51) bond length is 1.49 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal non-coplanar geometry to one C(40), one C(42), and one C(50) atom. The C(43)-C(50) bond length is 1.45 Å. In the forty-fourth C site, C(44) is bonded in a 3-coordinate geometry to one C(35), one C(45), and one C(54) atom. The C(44)-C(45) bond length is 1.15 Å. The C(44)-C(54) bond length is 1.54 Å. In the forty-fifth C site, C(45) is bonded in a 3-coordinate geometry to one C(35), one C(44), and one C(55) atom. The C(45)-C(55) bond length is 1.41 Å. In the forty-sixth C site, C(46) is bonded in a 3-coordinate geometry to one C(34), one C(47), and one C(54) atom. The C(46)-C(47) bond length is 1.17 Å. The C(46)-C(54) bond length is 1.62 Å. In the forty-seventh C site, C(47) is bonded in a 3-coordinate geometry to one C(34), one C(46), and one C(55) atom. The C(47)-C(55) bond length is 1.51 Å. In the forty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(31), and one O(32) atom. The C(48)-C(50) bond length is 1.45 Å. The C(48)-O(31) bond length is 1.19 Å. The C(48)-O(32) bond length is 1.56 Å. In the forty-ninth C site, C(49) is bonded in a distorted water-like geometry to one C(51), one O(29), and one O(30) atom. The C(49)-C(51) bond length is 1.45 Å. The C(49)-O(29) bond length is 1.28 Å. The C(49)-O(30) bond length is 1.64 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(38), one C(43), and one C(48) atom. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(39), one C(42), and one C(49) atom. In the fifty-second C site, C(52) is bonded in a 4-coordinate geometry to one C(53), one C(55), one O(34), and one O(38) atom. The C(52)-C(53) bond length is 1.76 Å. The C(52)-C(55) bond length is 1.32 Å. The C(52)-O(34) bond length is 1.61 Å. The C(52)-O(38) bond length is 1.54 Å. In the fifty-third C site, C(53) is bonded in a 2-coordinate geometry to one C(52), one C(54), one O(33), and one O(36) atom. The C(53)-C(54) bond length is 1.28 Å. The C(53)-O(33) bond length is 1.48 Å. The C(53)-O(36) bond length is 1.43 Å. In the fifty-fourth C site, C(54) is bonded in a 4-coordinate geometry to one C(44), one C(46), one C(53), and one C(55) atom. The C(54)-C(55) bond length is 1.75 Å. In the fifty-fifth C site, C(55) is bonded in a distorted trigonal pyramidal geometry to one C(45), one C(47), one C(52), and one C(54) atom. There are thirty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one In(2) and one C(15) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one In(1) and one C(14) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(6) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(5) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one In(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one In(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one In(1) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one In(2) and one C(31) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one In(3) and one C(9) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one In(1) and one C(13) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one In(3) and one C(25) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one In(3) and one C(27) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one In(3) and one C(1) atom. In the fourteenth O site, O(14) is bonded in an L-shaped geometry to one In(1) and one C(26) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one In(1) and one C(28) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one In(1) and one C(26) atom. In the seventeenth O site, O(17) is bonded in an L-shaped geometry to one In(2) and one C(22) atom. In the eighteenth O site, O(18) is bonded in an L-shaped geometry to one In(1) and one C(28) atom. In the nineteenth O site, O(19) is bonded in an L-shaped geometry to one In(2) and one C(21) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one In(3) and one C(25) atom. In the twenty-first O site, O(21) is bonded in a water-like geometry to one In(3) and one C(27) atom. In the twenty-second O site, O(22) is bonded in an L-shaped geometry to one In(2) and one C(22) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one In(2) and one C(31) atom. In the twenty-fourth O site, O(24) is bonded in an L-shaped geometry to one In(2) and one C(21) atom. In the twenty-fifth O site, O(25) is bonded in a distorted L-shaped geometry to one In(3) and one C(1) atom. In the twenty-sixth O site, O(26) is bonded in an L-shaped geometry to one In(3) and one C(9) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Mn(1) and one Mn(2) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Mn(3) and one Mn(4) atom. In the twenty-ninth O site, O(29) is bonded in a distorted single-bond geometry to one Mn(1) and one C(49) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(49) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one Mn(3) and one C(48) atom. In the thirty-second O site, O(32) is bonded in a distorted bent 120 degrees geometry to one Mn(4) and one C(48) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one Mn(2) and one C(53) atom. In the thirty-fourth O site, O(34) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one C(52) atom. In the thirty-fifth O site, O(35) is bonded in a 3-coordinate geometry to one Mn(3) atom. In the thirty-sixth O site, O(36) is bonded in a single-bond geometry to one Mn(1) and one C(53) atom. In the thirty-seventh O site, O(37) is bonded in a 3-coordinate geometry to one Mn(1) atom. In the thirty-eighth O site, O(38) is bonded in a distorted single-bond geometry to one Mn(3) and one C(52) atom. Linkers: 1 [C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]/[C]=[C]/C([O])=O.[C]/[C]=[C]\[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]/[C]=[C]\[C].[C][C]/[C]=[C]\[C].[C][C]1[C]2[C]1C1([C])[C]3[C]([C])[C]3[C]21.[C][C]1[C]2[C]C([C])([C])[C]12.[C][C]1[C]2[C][C][C]12.[C][C]1[C][C][C]1.[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C]([C])[C]=O.[C][C][C]([C])[C][O].[C][C][C][C].[C][C][C][C].[C][C][C][C].[C][C][C][C].[C][C][C][C][C].[C][C][C][C][C].[C][C][C][C][C]([C])[C]=O.[C][C][C][C][C][C].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[In].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]O[In].[O][C]O[In].[O][C]O[In][O].[O][C][O].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In].[O][In]([O])[C]O[In].[O][In][O].[c]1c2c3c4c5c1[C]5[C]4[C]23 ,3 [O]C(=O)[C@]12[C][C@@]3(C([O])=O)[C]4[C]3[C@]35[C]1[C]2[C@]43C([O])([O])C5([O])[O]. Metal clusters: 12 [Mn] ,3 [In] ,3 [C]1O[Mn]2O[C]3O[Mn@](O1)(OO[Mn@]14O[C]O[Mn](O[C]3O1)O4)O2 ,2 [C]1O[Mn]2O[C]O[Mn](O1)O[C]O2. The MOF has largest included sphere 18.31 A, density 0.88 g/cm3, surface area 3310.90 m2/g, accessible volume 0.78 cm3/g

KUCDIW_clean

CuBH20(C2N)8 crystallizes in the cubic P432 space group. Cu(1) is bonded in a tetrahedral geometry to one N(2), one N(4), one N(6), and one N(8) atom. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-N(4) bond length is 2.09 Å. The Cu(1)-N(6) bond length is 2.02 Å. The Cu(1)-N(8) bond length is 2.07 Å. B(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(7) atom. The B(1)-N(1) bond length is 1.55 Å. The B(1)-N(3) bond length is 1.53 Å. The B(1)-N(5) bond length is 1.55 Å. The B(1)-N(7) bond length is 1.54 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(2) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(4) bond length is 1.51 Å. The C(2)-N(2) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(2) atom. The C(3)-N(1) bond length is 1.37 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(2), one H(3), one H(4), and one H(5) atom. The C(4)-H(3) bond length is 0.98 Å. The C(4)-H(4) bond length is 0.98 Å. The C(4)-H(5) bond length is 0.98 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(5)-N(3) bond length is 1.34 Å. The C(5)-N(4) bond length is 1.31 Å. The C(5)-H(6) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7), one C(8), and one N(4) atom. The C(6)-C(7) bond length is 1.34 Å. The C(6)-C(8) bond length is 1.49 Å. The C(6)-N(4) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(7) atom. The C(7)-N(3) bond length is 1.39 Å. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(6); one H(10); and two equivalent H(8,9) atoms. The C(8)-H(10) bond length is 0.98 Å. Both C(8)-H(8,9) bond lengths are 0.98 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(9)-N(5) bond length is 1.35 Å. The C(9)-N(6) bond length is 1.31 Å. The C(9)-H(11) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(12), and one N(6) atom. The C(10)-C(11) bond length is 1.34 Å. The C(10)-C(12) bond length is 1.51 Å. The C(10)-N(6) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(5), and one H(12) atom. The C(11)-N(5) bond length is 1.38 Å. The C(11)-H(12) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(10); one H(13); and two equivalent H(14,15) atoms. The C(12)-H(13) bond length is 0.98 Å. Both C(12)-H(14,15) bond lengths are 0.98 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(16) atom. The C(13)-N(7) bond length is 1.34 Å. The C(13)-N(8) bond length is 1.31 Å. The C(13)-H(16) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15), one C(16), and one N(8) atom. The C(14)-C(15) bond length is 1.34 Å. The C(14)-C(16) bond length is 1.51 Å. The C(14)-N(8) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(7), and one H(17) atom. The C(15)-N(7) bond length is 1.39 Å. The C(15)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(14); one H(20); and two equivalent H(18,19) atoms. The C(16)-H(20) bond length is 0.98 Å. Both C(16)-H(18,19) bond lengths are 0.98 Å. There are eight inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one B(1), one C(11), and one C(9) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(9) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one B(1), one C(13), and one C(15) atom. In the fourth N site, N(8) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(14) atom. In the fifth N site, N(1) is bonded in a trigonal planar geometry to one B(1), one C(1), and one C(3) atom. In the sixth N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the seventh N site, N(3) is bonded in a trigonal planar geometry to one B(1), one C(5), and one C(7) atom. In the eighth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(5), and one C(6) atom. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8,9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(14,15) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(13) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(18,19) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(16) atom. Linkers: 24 Cc1ncn(c1)[B](n1cnc(c1)C)(n1cnc(c1)C)n1cnc(c1)C. Metal clusters: 24 [Cu]. The MOF has largest included sphere 15.33 A, density 0.82 g/cm3, surface area 5104.33 m2/g, accessible volume 0.74 cm3/g

HAQRID_clean

Zn5H18(C2O)24 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal pyramidal geometry to one O(2), one O(3), one O(8), and one O(9) atom. The Zn(1)-O(2) bond length is 1.98 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(8) bond length is 1.92 Å. The Zn(1)-O(9) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(11), and one O(5) atom. The Zn(2)-O(1) bond length is 1.95 Å. The Zn(2)-O(10) bond length is 1.99 Å. The Zn(2)-O(11) bond length is 1.94 Å. The Zn(2)-O(5) bond length is 1.91 Å. In the third Zn site, Zn(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Zn(3)-O(4) bond lengths are 2.16 Å. Both Zn(3)-O(7) bond lengths are 2.25 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.19 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(15), and one C(4) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.52 Å. The C(11)-C(13) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.23 Å. The C(12)-O(8) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(16) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.25 Å. The C(16)-O(6) bond length is 1.23 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-O(10) bond length is 1.26 Å. The C(17)-O(9) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(23) bond length is 1.38 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to one C(18), one C(20), and one H(7) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-H(7) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(21) atom. The C(20)-C(20) bond length is 1.50 Å. The C(20)-C(21) bond length is 1.38 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(8) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(8) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(24) bond length is 1.52 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(18), one C(22), and one H(9) atom. The C(23)-H(9) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.24 Å. The C(24)-O(12) bond length is 1.22 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(16) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(12) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(17) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(24) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(24) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O[Zn]3(O[C]O2)O[C]O[Zn]2(O[C]O3)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2)O[C]O1. The MOF has largest included sphere 8.34 A, density 1.01 g/cm3, surface area 3820.79 m2/g, accessible volume 0.54 cm3/g

DICKEH_clean

CuC13H5O4 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are nine inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(4) atoms. The C(9)-C(8) bond length is 1.44 Å. Both C(9)-C(4) bond lengths are 1.38 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.39 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(4), one C(9), and one H(2) atom. The C(4)-C(4) bond length is 1.47 Å. The C(4)-H(2) bond length is 0.93 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. The C(6)-C(7) bond length is 1.42 Å. In the eighth C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.19 Å. In the ninth C site, C(8) is bonded in a linear geometry to one C(7) and one C(9) atom. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. Linkers: 3 [O]C(=O)c1cc(C#Cc2ccc(C#Cc3cc(C([O])=O)cc(C([O])=O)c3)cc2)cc(C([O])=O)c1 ,6 [O]C(=O)c1cc(C#Cc2ccc(C#Cc3cc([C]=O)cc([C]=O)c3)cc2)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 12.84 A, density 0.52 g/cm3, surface area 4149.28 m2/g, accessible volume 1.57 cm3/g

XADGIU_clean

U3H7(C6O5)3 crystallizes in the monoclinic P2_1/m space group. There are four inequivalent U sites. In the first U site, U(1) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(15), one O(16), one O(2), and one O(3) atom. The U(1)-O(1) bond length is 2.58 Å. The U(1)-O(14) bond length is 2.55 Å. The U(1)-O(15) bond length is 2.21 Å. The U(1)-O(16) bond length is 2.48 Å. The U(1)-O(2) bond length is 2.42 Å. The U(1)-O(3) bond length is 2.48 Å. In the second U site, U(2) is bonded in a hexagonal planar geometry to one O(10), one O(11), one O(12), one O(13), one O(8), and one O(9) atom. The U(2)-O(10) bond length is 2.48 Å. The U(2)-O(11) bond length is 2.49 Å. The U(2)-O(12) bond length is 2.47 Å. The U(2)-O(13) bond length is 2.49 Å. The U(2)-O(8) bond length is 2.48 Å. The U(2)-O(9) bond length is 2.46 Å. In the third U site, U(3) is bonded in a pentagonal planar geometry to one O(15), two equivalent O(3), and two equivalent O(4) atoms. The U(3)-O(15) bond length is 2.25 Å. Both U(3)-O(3) bond lengths are 2.46 Å. Both U(3)-O(4) bond lengths are 2.34 Å. In the fourth U site, U(4) is bonded in a pentagonal planar geometry to one O(16), two equivalent O(6), and two equivalent O(7) atoms. The U(4)-O(16) bond length is 2.54 Å. Both U(4)-O(6) bond lengths are 2.43 Å. Both U(4)-O(7) bond lengths are 2.32 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(4), and one O(6) atom. The C(7)-O(4) bond length is 1.26 Å. The C(7)-O(6) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(5) atom. The C(8)-O(3) bond length is 1.33 Å. The C(8)-O(5) bond length is 1.20 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(8), and one O(9) atom. The C(9)-O(8) bond length is 1.26 Å. The C(9)-O(9) bond length is 1.28 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-C(16) bond length is 1.48 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(17) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(17) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(7) atom. The C(16)-O(2) bond length is 1.24 Å. The C(16)-O(7) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(12), and one O(13) atom. The C(17)-O(12) bond length is 1.26 Å. The C(17)-O(13) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(11) atom. The C(18)-O(10) bond length is 1.26 Å. The C(18)-O(11) bond length is 1.27 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. There are sixteen inequivalent O sites. In the first O site, O(15) is bonded in a trigonal planar geometry to one U(3) and two equivalent U(1) atoms. In the second O site, O(16) is bonded in a trigonal planar geometry to one U(4) and two equivalent U(1) atoms. In the third O site, O(1) is bonded in a 2-coordinate geometry to one U(1) and one O(14) atom. The O(1)-O(14) bond length is 0.90 Å. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one U(1) and one C(16) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to one U(1), one U(3), and one C(8) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one U(3) and one C(7) atom. In the seventh O site, O(5) is bonded in a water-like geometry to one C(8) and one H(1) atom. In the eighth O site, O(6) is bonded in a distorted single-bond geometry to one U(4) and one C(7) atom. In the ninth O site, O(7) is bonded in a distorted single-bond geometry to one U(4) and one C(16) atom. In the tenth O site, O(8) is bonded in a distorted L-shaped geometry to one U(2) and one C(9) atom. In the eleventh O site, O(9) is bonded in a distorted L-shaped geometry to one U(2) and one C(9) atom. In the twelfth O site, O(10) is bonded in a distorted single-bond geometry to one U(2) and one C(18) atom. In the thirteenth O site, O(11) is bonded in a distorted single-bond geometry to one U(2) and one C(18) atom. In the fourteenth O site, O(12) is bonded in a distorted single-bond geometry to one U(2) and one C(17) atom. In the fifteenth O site, O(13) is bonded in a distorted L-shaped geometry to one U(2) and one C(17) atom. In the sixteenth O site, O(14) is bonded in an L-shaped geometry to one U(1) and one O(1) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]O[U]([O])[O].[C][C].[C][C].[C][O].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][U].[O][U][O].[O][U][O].[U] ,2 [O]C(=O)c1ccc(C([O])=O)c(C([O])=O)c1 ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C][C].[C][C].[C][C].[C][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]O.[O][U].[U].[U] ,2 [O]C(=O)c1ccc(C([O])=O)c(C(=O)O)c1. Metal clusters: 8 [U] ,2 [C]1O[U]23(O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 4.23 A, density 2.81 g/cm3, surface area 2062.41 m2/g, accessible volume 0.11 cm3/g

XULGUI_clean

DyC29H16(NO3)2CH crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules inside a DyC29H16(NO3)2 framework. In the DyC29H16(NO3)2 framework, Dy(1) is bonded in a 8-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Dy(1)-N(1) bond length is 2.52 Å. The Dy(1)-N(2) bond length is 2.51 Å. The Dy(1)-O(1) bond length is 2.24 Å. The Dy(1)-O(2) bond length is 2.37 Å. The Dy(1)-O(3) bond length is 2.45 Å. The Dy(1)-O(4) bond length is 2.33 Å. The Dy(1)-O(5) bond length is 2.43 Å. The Dy(1)-O(6) bond length is 2.25 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.42 Å. The C(4)-C(5) bond length is 1.41 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one N(2) atom. The C(5)-N(2) bond length is 1.37 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(10) and one N(1) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-N(1) bond length is 1.34 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one H(4) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a single-bond geometry to one C(7) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(6) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(4) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(4), and one O(5) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-O(4) bond length is 1.26 Å. The C(13)-O(5) bond length is 1.26 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(16) bond length is 1.34 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.44 Å. The C(16)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(18) atom. The C(17)-C(17) bond length is 1.37 Å. The C(17)-C(18) bond length is 1.40 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(18)-H(11) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(1), and one O(6) atom. The C(19)-C(20) bond length is 1.53 Å. The C(19)-O(1) bond length is 1.23 Å. The C(19)-O(6) bond length is 1.24 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(22) bond length is 1.33 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted single-bond geometry to one C(20), one C(23), and one H(13) atom. The C(22)-C(23) bond length is 1.44 Å. The C(22)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(24) atom. The C(23)-C(23) bond length is 1.42 Å. The C(23)-C(24) bond length is 1.37 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26), one O(2), and one O(3) atom. The C(25)-C(26) bond length is 1.47 Å. The C(25)-O(2) bond length is 1.25 Å. The C(25)-O(3) bond length is 1.28 Å. In the twenty-fifth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.36 Å. The C(26)-C(29) bond length is 1.39 Å. In the twenty-sixth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(15) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(15) bond length is 0.93 Å. In the twenty-seventh C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(28), and one C(30) atom. The C(28)-C(28) bond length is 1.41 Å. The C(28)-C(30) bond length is 1.41 Å. In the twenty-eighth C site, C(29) is bonded in a distorted single-bond geometry to one C(26) and one H(16) atom. The C(29)-H(16) bond length is 0.93 Å. In the twenty-ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(28) and one H(17) atom. The C(30)-H(17) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Dy(1), one C(6), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Dy(1), one C(1), and one C(5) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(19) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(25) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(1) and one C(25) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(19) atom. Linkers: 4 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 1 [C]1O[Dy]23(O1)(O[C]O2)O[C]O[Dy]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 5.20 A, density 1.47 g/cm3, surface area 3935.32 m2/g, accessible volume 0.29 cm3/g

LUKLIN_clean

CuH6(C7O2)2 crystallizes in the cubic F432 space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.93 Å. Both Cu(1)-O(2) bond lengths are 2.20 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.47 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(4) atoms. There is one shorter (1.41 Å) and one longer (1.51 Å) C(3)-C(4) bond length. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(4)-C(5) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. Linkers: 8 [O]C(=O)c1ccc2c(c1)c1ccc(C([O])=O)cc1c1ccc(C([O])=O)cc21. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 20.06 A, density 0.47 g/cm3, surface area 3865.38 m2/g, accessible volume 1.78 cm3/g

OTALUS_clean

Zn2C24P2N2H16O9(CH)2(CH3)8 is Indium-derived structured and crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, one hundred and twenty-eight 02329_fluka molecules, and eight Zn2C24P2N2H16O9 clusters. In each Zn2C24P2N2H16O9 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(6), one O(8), and one O(9) atom to form ZnO4 trigonal pyramids that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(6) bond length is 1.93 Å. The Zn(1)-O(8) bond length is 1.96 Å. The Zn(1)-O(9) bond length is 2.08 Å. In the second Zn site, Zn(2) is bonded to one N(2), one O(3), one O(4), and one O(7) atom to form ZnNO3 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Zn(2)-N(2) bond length is 2.13 Å. The Zn(2)-O(3) bond length is 1.93 Å. The Zn(2)-O(4) bond length is 1.95 Å. The Zn(2)-O(7) bond length is 1.95 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one O(5) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-O(5) bond length is 1.38 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-C(2) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. The C(2)-C(10) bond length is 1.51 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.61 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(6) and one H(4) atom. The C(7)-H(4) bond length is 1.00 Å. In the seventh C site, C(10) is bonded in a single-bond geometry to one C(2) and one H(11) atom. The C(10)-H(11) bond length is 1.00 Å. In the eighth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one C(18), and one O(1) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-C(18) bond length is 1.36 Å. The C(13)-O(1) bond length is 1.38 Å. In the ninth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(32) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(32) bond length is 1.52 Å. In the tenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(18) atom. The C(15)-H(18) bond length is 0.95 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(20) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(20) bond length is 0.95 Å. In the twelfth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.51 Å. In the thirteenth C site, C(19) is bonded in a single-bond geometry to one C(18) and one H(21) atom. The C(19)-H(21) bond length is 1.00 Å. In the fourteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(1), and one H(28) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-N(1) bond length is 1.32 Å. The C(22)-H(28) bond length is 0.95 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(29) atom. The C(23)-C(24) bond length is 1.43 Å. The C(23)-H(29) bond length is 0.95 Å. In the sixteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.52 Å. The C(24)-C(26) bond length is 1.34 Å. In the seventeenth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(29), and one C(30) atom. The C(25)-C(29) bond length is 1.36 Å. The C(25)-C(30) bond length is 1.36 Å. In the eighteenth C site, C(26) is bonded in a single-bond geometry to one C(24), one C(27), and one H(30) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(30) bond length is 0.95 Å. In the nineteenth C site, C(27) is bonded in a 3-coordinate geometry to one C(26), one N(1), and one H(31) atom. The C(27)-N(1) bond length is 1.33 Å. The C(27)-H(31) bond length is 0.95 Å. In the twentieth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(32) atom. The C(28)-N(2) bond length is 1.32 Å. The C(28)-H(32) bond length is 0.95 Å. In the twenty-first C site, C(29) is bonded in a distorted single-bond geometry to one C(25) and one H(33) atom. The C(29)-H(33) bond length is 0.95 Å. In the twenty-second C site, C(30) is bonded in a distorted single-bond geometry to one C(25) and one H(34) atom. The C(30)-H(34) bond length is 0.95 Å. In the twenty-third C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(35) atom. The C(31)-N(2) bond length is 1.34 Å. The C(31)-H(35) bond length is 0.95 Å. In the twenty-fourth C site, C(32) is bonded in a single-bond geometry to one C(14) and one H(36) atom. The C(32)-H(36) bond length is 1.00 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 trigonal pyramid and corners with two equivalent Zn(2)NO3 trigonal pyramids. The P(1)-O(1) bond length is 1.68 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.48 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2)NO3 trigonal pyramid and corners with two equivalent Zn(1)O4 trigonal pyramids. The P(2)-O(5) bond length is 1.66 Å. The P(2)-O(6) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.49 Å. The P(2)-O(8) bond length is 1.50 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(22), one C(27), and one O(9) atom. The N(1)-O(9) bond length is 1.34 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(28), and one C(31) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(21) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(28) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(29) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(30) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(32) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(34) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(36) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(35) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(33) is bonded in a single-bond geometry to one C(29) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one C(13) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one N(1) atom. Linkers: 16 [O-][n+]1ccc(-c2ccncc2)cc1. Metal clusters: 32 [Zn]. The MOF has largest included sphere 12.66 A, density 0.66 g/cm3, surface area 4971.22 m2/g, accessible volume 1.04 cm3/g

QISVAQ_clean

(C3H2)3Cu3C31N3H6(O4Cl3)3 crystallizes in the trigonal R-3c space group. The structure consists of eighteen 2,3-dimethyl-1,3-butadiene molecules inside a Cu3C31N3H6(O4Cl3)3 framework. In each Cu3C31N3H6(O4Cl3)3 framework, Cu(1) is bonded in a T-shaped geometry to one N(1), one O(1), and one O(2) atom. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(2) bond length is 1.96 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(3) atom. The C(2)-C(12) bond length is 1.40 Å. The C(2)-C(3) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one Cl(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-Cl(2) bond length is 1.73 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(3) atom. The C(4)-C(13) bond length is 1.42 Å. The C(4)-C(14) bond length is 1.48 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(1) bond length is 0.94 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.94 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(1), and one O(4) atom. The C(10)-C(11) bond length is 1.51 Å. The C(10)-O(1) bond length is 1.19 Å. The C(10)-O(4) bond length is 1.25 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.39 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(2), and one Cl(1) atom. The C(12)-Cl(1) bond length is 1.73 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(11), one C(4), and one Cl(3) atom. The C(13)-Cl(3) bond length is 1.73 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to three equivalent C(4) atoms. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(5), and one C(9) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(10) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(12) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one C(3) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(13) atom. Linkers: 4 [O]C(=O)c1c(Cl)c([C](c2c(Cl)c(C([O])=O)c(Cl)c(C([O])=O)c2Cl)c2c(Cl)c(C([O])=O)c(Cl)c(C([O])=O)c2Cl)c(Cl)c(C([O])=O)c1Cl ,6 c1cc(-c2ccncc2)ccn1. Metal clusters: 12 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.30 A, density 1.38 g/cm3, surface area 3779.13 m2/g, accessible volume 0.33 cm3/g

XAJZOY_clean

Al3P3HO13 crystallizes in the monoclinic P2_1 space group. There are nine inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(24), one O(34), one O(4), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, and a cornercorner with one P(8)O4 tetrahedra. The Al(1)-O(24) bond length is 1.77 Å. The Al(1)-O(34) bond length is 1.67 Å. The Al(1)-O(4) bond length is 1.77 Å. The Al(1)-O(8) bond length is 1.72 Å. In the second Al site, Al(2) is bonded to one O(11), one O(15), one O(17), and one O(28) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(7)O4 tetrahedra. The Al(2)-O(11) bond length is 1.73 Å. The Al(2)-O(15) bond length is 1.71 Å. The Al(2)-O(17) bond length is 1.67 Å. The Al(2)-O(28) bond length is 1.76 Å. In the third Al site, Al(3) is bonded to one O(13), one O(21), one O(37), and one O(7) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and a cornercorner with one P(9)O4 tetrahedra. The Al(3)-O(13) bond length is 1.71 Å. The Al(3)-O(21) bond length is 1.72 Å. The Al(3)-O(37) bond length is 1.73 Å. The Al(3)-O(7) bond length is 1.69 Å. In the fourth Al site, Al(4) is bonded to one O(19), one O(27), one O(3), one O(39), and one O(5) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, and a cornercorner with one Al(7)O5 trigonal bipyramid. The Al(4)-O(19) bond length is 1.76 Å. The Al(4)-O(27) bond length is 1.74 Å. The Al(4)-O(3) bond length is 2.23 Å. The Al(4)-O(39) bond length is 1.73 Å. The Al(4)-O(5) bond length is 1.71 Å. In the fifth Al site, Al(5) is bonded to one O(10), one O(16), one O(20), one O(35), and one O(6) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and a cornercorner with one Al(9)O5 trigonal bipyramid. The Al(5)-O(10) bond length is 1.77 Å. The Al(5)-O(16) bond length is 1.76 Å. The Al(5)-O(20) bond length is 1.71 Å. The Al(5)-O(35) bond length is 1.72 Å. The Al(5)-O(6) bond length is 2.13 Å. In the sixth Al site, Al(6) is bonded to one O(1), one O(14), one O(22), one O(25), and one O(31) atom to form AlO5 trigonal bipyramids that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and a cornercorner with one Al(8)O5 trigonal bipyramid. The Al(6)-O(1) bond length is 1.96 Å. The Al(6)-O(14) bond length is 1.84 Å. The Al(6)-O(22) bond length is 1.82 Å. The Al(6)-O(25) bond length is 1.81 Å. The Al(6)-O(31) bond length is 1.86 Å. In the seventh Al site, Al(7) is bonded to one O(2), one O(23), one O(3), one O(30), and one O(32) atom to form AlO5 trigonal bipyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and a cornercorner with one Al(4)O5 trigonal bipyramid. The Al(7)-O(2) bond length is 1.75 Å. The Al(7)-O(23) bond length is 1.94 Å. The Al(7)-O(3) bond length is 2.01 Å. The Al(7)-O(30) bond length is 1.68 Å. The Al(7)-O(32) bond length is 1.73 Å. In the eighth Al site, Al(8) is bonded to one O(1), one O(12), one O(18), one O(33), and one O(38) atom to form AlO5 trigonal bipyramids that share a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, and a cornercorner with one Al(6)O5 trigonal bipyramid. The Al(8)-O(1) bond length is 1.91 Å. The Al(8)-O(12) bond length is 1.78 Å. The Al(8)-O(18) bond length is 1.89 Å. The Al(8)-O(33) bond length is 1.72 Å. The Al(8)-O(38) bond length is 1.77 Å. In the ninth Al site, Al(9) is bonded to one O(26), one O(29), one O(36), one O(6), and one O(9) atom to form distorted AlO5 trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, and a cornercorner with one Al(5)O5 trigonal bipyramid. The Al(9)-O(26) bond length is 1.81 Å. The Al(9)-O(29) bond length is 1.74 Å. The Al(9)-O(36) bond length is 1.70 Å. The Al(9)-O(6) bond length is 2.23 Å. The Al(9)-O(9) bond length is 1.72 Å. There are nine inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, a cornercorner with one Al(4)O5 trigonal bipyramid, and a cornercorner with one Al(7)O5 trigonal bipyramid. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(5)O5 trigonal bipyramid, and a cornercorner with one Al(9)O5 trigonal bipyramid. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(11) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(12), one O(13), one O(14), and one O(15) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, a cornercorner with one Al(6)O5 trigonal bipyramid, and a cornercorner with one Al(8)O5 trigonal bipyramid. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(14) bond length is 1.43 Å. The P(3)-O(15) bond length is 1.50 Å. In the fourth P site, P(4) is bonded to one O(16), one O(17), one O(18), and one O(19) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(4)O5 trigonal bipyramid, a cornercorner with one Al(5)O5 trigonal bipyramid, and a cornercorner with one Al(8)O5 trigonal bipyramid. The P(4)-O(16) bond length is 1.52 Å. The P(4)-O(17) bond length is 1.57 Å. The P(4)-O(18) bond length is 1.47 Å. The P(4)-O(19) bond length is 1.43 Å. In the fifth P site, P(5) is bonded to one O(20), one O(21), one O(22), and one O(23) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra, a cornercorner with one Al(5)O5 trigonal bipyramid, a cornercorner with one Al(6)O5 trigonal bipyramid, and a cornercorner with one Al(7)O5 trigonal bipyramid. The P(5)-O(20) bond length is 1.48 Å. The P(5)-O(21) bond length is 1.58 Å. The P(5)-O(22) bond length is 1.49 Å. The P(5)-O(23) bond length is 1.41 Å. In the sixth P site, P(6) is bonded to one O(24), one O(25), one O(26), and one O(27) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(4)O5 trigonal bipyramid, a cornercorner with one Al(6)O5 trigonal bipyramid, and a cornercorner with one Al(9)O5 trigonal bipyramid. The P(6)-O(24) bond length is 1.48 Å. The P(6)-O(25) bond length is 1.47 Å. The P(6)-O(26) bond length is 1.51 Å. The P(6)-O(27) bond length is 1.53 Å. In the seventh P site, P(7) is bonded to one O(28), one O(29), one O(30), and one O(31) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(6)O5 trigonal bipyramid, a cornercorner with one Al(7)O5 trigonal bipyramid, and a cornercorner with one Al(9)O5 trigonal bipyramid. The P(7)-O(28) bond length is 1.45 Å. The P(7)-O(29) bond length is 1.52 Å. The P(7)-O(30) bond length is 1.57 Å. The P(7)-O(31) bond length is 1.54 Å. In the eighth P site, P(8) is bonded to one O(32), one O(33), one O(34), and one O(35) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(5)O5 trigonal bipyramid, a cornercorner with one Al(7)O5 trigonal bipyramid, and a cornercorner with one Al(8)O5 trigonal bipyramid. The P(8)-O(32) bond length is 1.44 Å. The P(8)-O(33) bond length is 1.54 Å. The P(8)-O(34) bond length is 1.56 Å. The P(8)-O(35) bond length is 1.54 Å. In the ninth P site, P(9) is bonded to one O(36), one O(37), one O(38), and one O(39) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4 tetrahedra, a cornercorner with one Al(4)O5 trigonal bipyramid, a cornercorner with one Al(8)O5 trigonal bipyramid, and a cornercorner with one Al(9)O5 trigonal bipyramid. The P(9)-O(36) bond length is 1.54 Å. The P(9)-O(37) bond length is 1.51 Å. The P(9)-O(38) bond length is 1.48 Å. The P(9)-O(39) bond length is 1.57 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.93 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.93 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.93 Å. There are thirty-nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Al(6), one Al(8), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(7) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Al(4), one Al(7), and one H(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Al(5), one Al(9), and one H(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Al(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Al(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(9) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(5) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Al(8) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Al(6) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Al(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Al(5) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Al(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Al(8) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Al(4) and one P(4) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Al(5) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Al(3) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Al(6) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Al(7) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Al(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Al(6) and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Al(9) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Al(4) and one P(6) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Al(2) and one P(7) atom. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Al(9) and one P(7) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Al(7) and one P(7) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Al(6) and one P(7) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Al(7) and one P(8) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one Al(8) and one P(8) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Al(1) and one P(8) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Al(5) and one P(8) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Al(9) and one P(9) atom. In the thirty-seventh O site, O(37) is bonded in a bent 150 degrees geometry to one Al(3) and one P(9) atom. In the thirty-eighth O site, O(38) is bonded in a bent 150 degrees geometry to one Al(8) and one P(9) atom. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one Al(4) and one P(9) atom. Linkers: 18 [O]P([O])([O])=O ,2 [OH]. Metal clusters: 18 [Al]. The MOF has largest included sphere 6.50 A, density 1.71 g/cm3, surface area 2431.70 m2/g, accessible volume 0.24 cm3/g

MAGBIH_clean

Zn5P4H14(C8O7)4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(14), one O(2), and one O(8) atom. The Zn(1)-O(10) bond length is 2.03 Å. The Zn(1)-O(13) bond length is 2.04 Å. The Zn(1)-O(14) bond length is 2.29 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(8) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded to one O(10), one O(11), one O(3), and one O(9) atom to form distorted ZnO4 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra and corners with two equivalent P(2)CO3 tetrahedra. The Zn(2)-O(10) bond length is 2.07 Å. The Zn(2)-O(11) bond length is 1.95 Å. The Zn(2)-O(3) bond length is 1.93 Å. The Zn(2)-O(9) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent P(1)CO3 tetrahedra. Both Zn(3)-O(1) bond lengths are 1.91 Å. Both Zn(3)-O(5) bond lengths are 1.94 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one P(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-P(1) bond length is 1.80 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(7) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(7)-O(4) bond length is 1.23 Å. The C(7)-O(5) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(5), one O(6), and one O(7) atom. The C(8)-O(6) bond length is 1.30 Å. The C(8)-O(7) bond length is 1.19 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one P(2) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.39 Å. The C(9)-P(2) bond length is 1.80 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(15) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(16) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(12) atom. The C(15)-O(11) bond length is 1.26 Å. The C(15)-O(12) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(13), one O(13), and one O(14) atom. The C(16)-O(13) bond length is 1.27 Å. The C(16)-O(14) bond length is 1.24 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and a cornercorner with one Zn(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one C(9), one O(10), one O(8), and one O(9) atom to form PCO3 tetrahedra that share corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.51 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(6) atom. The H(7)-O(6) bond length is 0.87 Å. There are fourteen inequivalent O sites. In the first O site, O(10) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one P(2) atom. In the second O site, O(14) is bonded in a distorted L-shaped geometry to one Zn(1) and one C(16) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(1) atom. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(7) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one C(8) and one H(7) atom. In the ninth O site, O(11) is bonded in a water-like geometry to one Zn(2) and one C(15) atom. In the tenth O site, O(12) is bonded in a single-bond geometry to one C(15) atom. In the eleventh O site, O(13) is bonded in an L-shaped geometry to one Zn(1) and one C(16) atom. In the twelfth O site, O(7) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fourteenth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. Linkers: 8 [O]C(=O)c1cc(C(=O)O)cc(P([O])([O])=O)c1 ,8 [O]C(=O)c1cc(C([O])=O)cc(P([O])([O])=O)c1. Metal clusters: 20 [Zn]. The MOF has largest included sphere 4.66 A, density 1.53 g/cm3, surface area 3641.52 m2/g, accessible volume 0.29 cm3/g