Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
28
| CIF
stringlengths 765
50.8k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2242132
|
C9H9ClN2O
|
data_[H36C36N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5555]
_cell_length_b [13.0278]
_cell_length_c [12.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9N2ClO]
_chemical_formula_sum '[H36 C36 N8 Cl4 O4]'
_cell_volume [958.2378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0728 0.1155 0.6611 1.0
H H1 4 0.1571 0.1062 0.0997 1.0
H H2 4 0.1795 0.0408 0.9970 1.0
H H3 4 0.2490 0.6154 0.6420 1.0
H H4 4 0.2506 0.5503 0.7543 1.0
H H5 4 0.3281 0.1410 0.0700 1.0
H H6 4 0.3532 0.5217 0.3368 1.0
H H7 4 0.4490 0.6934 0.5258 1.0
H H8 4 0.4606 0.6182 0.7996 1.0
C C9 4 0.0020 0.1817 0.2653 1.0
C C10 4 0.0021 0.1757 0.6616 1.0
C C11 4 0.2107 0.6984 0.9543 1.0
C C12 4 0.2599 0.0820 0.0812 1.0
C C13 4 0.3046 0.7118 0.4488 1.0
C C14 4 0.3283 0.6336 0.0732 1.0
C C15 4 0.3411 0.5751 0.7266 1.0
C C16 4 0.4304 0.5805 0.1731 1.0
C C17 4 0.4391 0.0163 0.2014 1.0
N N18 4 0.1105 0.2355 0.7734 1.0
N N19 4 0.1979 0.6505 0.3385 1.0
Cl Cl20 4 0.1403 0.1025 0.4083 1.0
O O21 4 0.4195 0.0260 0.8287 1.0
]
|
[0.262,0.256,0.419,0.346,0.294,0.25,0.306,0.612,0.555,0.345,0.401,0.226,0.317,0.813,0.342,0.403,0.511,0.537,0.216,0.977,1.0,0.444,0.34,0.336,0.291,0.28,0.261,0.243,0.222,0.2,0.164,0.164,0.162,0.16,0.157,0.143,0.134,0.132,0.127,0.122]
|
COD
|
2213451
|
C17H18N3O9V
|
data_[V8H144C136N24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.1090]
_cell_length_b [8.2710]
_cell_length_c [23.2490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VH18C17(NO3)3]
_chemical_formula_sum '[V8 H144 C136 N24 O72]'
_cell_volume [3894.3530]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0980 0.0476 0.9565 1.0
H H1 8 0.0103 0.2870 0.1028 1.0
H H2 8 0.0133 0.3189 0.3065 1.0
H H3 8 0.0138 0.1670 0.5294 1.0
H H4 8 0.0199 0.1451 0.1933 1.0
H H5 8 0.0224 0.4293 0.9227 1.0
H H6 8 0.0230 0.2973 0.6198 1.0
H H7 8 0.0583 0.1598 0.3184 1.0
H H8 8 0.0603 0.4777 0.5308 1.0
H H9 8 0.0684 0.2869 0.4095 1.0
H H10 8 0.0888 0.4957 0.1016 1.0
H H11 8 0.1056 0.3419 0.5714 1.0
H H12 8 0.1070 0.9020 0.1464 1.0
H H13 8 0.1530 0.4130 0.2807 1.0
H H14 8 0.1710 0.0280 0.2316 1.0
H H15 8 0.2080 0.4220 0.0315 1.0
H H16 8 0.2250 0.6590 0.6269 1.0
H H17 8 0.2300 0.7330 0.7200 1.0
H H18 8 0.2355 0.3900 0.4697 1.0
C C19 8 0.0116 0.3455 0.5792 1.0
C C20 8 0.0191 0.2113 0.3249 1.0
C C21 8 0.0274 0.2266 0.3903 1.0
C C22 8 0.0718 0.4241 0.5699 1.0
C C23 8 0.1272 0.9511 0.5832 1.0
C C24 8 0.1302 0.0096 0.6401 1.0
C C25 8 0.1326 0.3957 0.8339 1.0
C C26 8 0.1355 0.3263 0.8903 1.0
C C27 8 0.1635 0.1840 0.0770 1.0
C C28 8 0.1636 0.4624 0.3273 1.0
C C29 8 0.1695 0.0685 0.1901 1.0
C C30 8 0.1754 0.4111 0.9415 1.0
C C31 8 0.1825 0.6444 0.5018 1.0
C C32 8 0.2022 0.3857 0.3788 1.0
C C33 8 0.2031 0.2638 0.1276 1.0
C C34 8 0.2053 0.2063 0.1835 1.0
C C35 8 0.2081 0.4479 0.4349 1.0
N N36 8 0.0957 0.3131 0.7785 1.0
N N37 8 0.1558 0.2271 0.0162 1.0
N N38 8 0.2368 0.2373 0.3731 1.0
O O39 8 0.0160 0.2203 0.9647 1.0
O O40 8 0.0306 0.0685 0.4159 1.0
O O41 8 0.0687 0.3991 0.7360 1.0
O O42 8 0.0890 0.0200 0.5325 1.0
O O43 8 0.0967 0.1660 0.7773 1.0
O O44 8 0.1028 0.1973 0.8950 1.0
O O45 8 0.1592 0.0616 0.4541 1.0
O O46 8 0.2246 0.3178 0.5814 1.0
O O47 8 0.2252 0.1725 0.3241 1.0
]
|
[0.721,0.73,0.768,0.945,0.495,0.286,0.393,0.36,0.642,0.486,0.481,0.783,0.415,0.457,0.652,0.187,0.916,0.912,0.298,0.948,1.0,0.812,0.416,0.391,0.357,0.307,0.286,0.261,0.214,0.198,0.193,0.187,0.171,0.168,0.166,0.159,0.156,0.153,0.145,0.143]
|
COD
|
2108923
|
C4H7N5O3
|
data_[H28C16N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0927]
_cell_length_b [10.2465]
_cell_length_c [13.6617]
_cell_angle_alpha [88.7140]
_cell_angle_beta [81.0380]
_cell_angle_gamma [87.5200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C4N5O3]
_chemical_formula_sum '[H28 C16 N20 O12]'
_cell_volume [703.4478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1073 0.8499 0.6038 1.0
H H1 2 0.1078 0.6632 0.1007 1.0
H H2 2 0.1389 0.0599 0.0906 1.0
H H3 2 0.1507 0.4535 0.5894 1.0
H H4 2 0.1636 0.7106 0.3302 1.0
H H5 2 0.1750 0.7661 0.8316 1.0
H H6 2 0.2682 0.0569 0.2980 1.0
H H7 2 0.2704 0.4138 0.8029 1.0
H H8 2 0.2922 0.9121 0.2888 1.0
H H9 2 0.2998 0.5575 0.7901 1.0
H H10 2 0.3120 0.9385 0.5531 1.0
H H11 2 0.3142 0.5672 0.0534 1.0
H H12 2 0.4623 0.6732 0.5013 1.0
H H13 2 0.4651 0.8282 0.9956 1.0
C C14 2 0.0004 0.2729 0.6306 1.0
C C15 2 0.0081 0.7553 0.8689 1.0
C C16 2 0.0191 0.4873 0.1293 1.0
C C17 2 0.0205 0.0291 0.6298 1.0
C C18 2 0.1637 0.1493 0.0883 1.0
C C19 2 0.1723 0.3630 0.5865 1.0
C C20 2 0.3861 0.2143 0.0399 1.0
C C21 2 0.3897 0.2896 0.5356 1.0
N N22 2 0.1172 0.3609 0.1077 1.0
N N23 2 0.1198 0.1523 0.6052 1.0
N N24 2 0.1631 0.9274 0.5911 1.0
N N25 2 0.1637 0.5836 0.0900 1.0
N N26 2 0.2053 0.9811 0.3125 1.0
N N27 2 0.2094 0.4924 0.8149 1.0
N N28 2 0.2483 0.3402 0.3222 1.0
N N29 2 0.2524 0.1342 0.8277 1.0
N N30 2 0.3608 0.3423 0.0504 1.0
N N31 2 0.3609 0.1628 0.5457 1.0
O O32 2 0.0076 0.3222 0.3552 1.0
O O33 2 0.0116 0.1651 0.8571 1.0
O O34 2 0.3320 0.4526 0.3166 1.0
O O35 2 0.3334 0.0196 0.8311 1.0
O O36 2 0.4040 0.2449 0.2945 1.0
O O37 2 0.4124 0.2220 0.7943 1.0
]
|
[0.308,0.311,0.215,0.222,0.556,0.361,0.205,0.331,0.692,0.363,0.334,0.589,0.372,0.47,0.415,0.436,0.369,0.216,0.451,0.207,1.0,0.853,0.73,0.724,0.393,0.384,0.357,0.357,0.319,0.311,0.311,0.309,0.305,0.304,0.295,0.29,0.266,0.265,0.258,0.252]
|
COD
|
2015878
|
C8H11NO2
|
data_[H132C96N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.9602]
_cell_length_b [11.6135]
_cell_length_c [26.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C8NO2]
_chemical_formula_sum '[H132 C96 N12 O24]'
_cell_volume [2457.7636]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0086 0.7240 0.5156 1.0
H H1 4 0.0175 0.0539 0.5700 1.0
H H2 4 0.0276 0.8116 0.4345 1.0
H H3 4 0.0366 0.3690 0.7036 1.0
H H4 4 0.0437 0.0852 0.3007 1.0
H H5 4 0.0454 0.8443 0.8815 1.0
H H6 4 0.0471 0.4235 0.3735 1.0
H H7 4 0.0517 0.5567 0.1150 1.0
H H8 4 0.0540 0.7047 0.6242 1.0
H H9 4 0.0594 0.6877 0.4099 1.0
H H10 4 0.0708 0.9459 0.2074 1.0
H H11 4 0.0709 0.2311 0.7966 1.0
H H12 4 0.0718 0.0980 0.8120 1.0
H H13 4 0.0745 0.8124 0.1922 1.0
H H14 4 0.0824 0.1592 0.3823 1.0
H H15 4 0.0935 0.4435 0.6224 1.0
H H16 4 0.1093 0.5845 0.0085 1.0
H H17 4 0.1098 0.2837 0.8808 1.0
H H18 4 0.1150 0.4506 0.9945 1.0
H H19 4 0.1174 0.1510 0.8967 1.0
H H20 4 0.1180 0.2166 0.0647 1.0
H H21 4 0.1214 0.8629 0.1070 1.0
H H22 4 0.1227 0.9965 0.1218 1.0
H H23 4 0.1382 0.0350 0.4023 1.0
H H24 4 0.1453 0.3178 0.6033 1.0
H H25 4 0.1462 0.6323 0.9230 1.0
H H26 4 0.1526 0.4984 0.9089 1.0
H H27 4 0.1552 0.2031 0.2039 1.0
H H28 4 0.1553 0.4852 0.7928 1.0
H H29 4 0.1897 0.7027 0.4911 1.0
H H30 4 0.1925 0.8402 0.9940 1.0
H H31 4 0.2280 0.3444 0.6886 1.0
H H32 4 0.2319 0.0588 0.3185 1.0
C C33 4 0.0035 0.7291 0.4374 1.0
C C34 4 0.0449 0.5584 0.4932 1.0
C C35 4 0.0571 0.3614 0.4964 1.0
C C36 4 0.0662 0.0760 0.3784 1.0
C C37 4 0.0687 0.6843 0.4880 1.0
C C38 4 0.0687 0.2062 0.8730 1.0
C C39 4 0.0725 0.3609 0.6263 1.0
C C40 4 0.0754 0.9209 0.1300 1.0
C C41 4 0.0830 0.1993 0.6890 1.0
C C42 4 0.0842 0.9157 0.3160 1.0
C C43 4 0.0884 0.3676 0.1915 1.0
C C44 4 0.0920 0.6508 0.8044 1.0
C C45 4 0.0958 0.0044 0.7004 1.0
C C46 4 0.0966 0.7201 0.3023 1.0
C C47 4 0.1054 0.5555 0.9321 1.0
C C48 4 0.1100 0.3249 0.6805 1.0
C C49 4 0.1123 0.0404 0.3248 1.0
C C50 4 0.1192 0.1744 0.8203 1.0
C C51 4 0.1211 0.8892 0.1841 1.0
C C52 4 0.1293 0.0085 0.9996 1.0
C C53 4 0.1543 0.4725 0.4917 1.0
C C54 4 0.1592 0.5274 0.9852 1.0
C C55 4 0.1916 0.1124 0.6909 1.0
C C56 4 0.1941 0.8292 0.3135 1.0
N N57 4 0.0713 0.2512 0.1990 1.0
N N58 4 0.0725 0.5341 0.7977 1.0
N N59 4 0.1102 0.8899 0.9980 1.0
O O60 4 0.1118 0.2647 0.4951 1.0
O O61 4 0.1485 0.9078 0.7061 1.0
O O62 4 0.1501 0.6239 0.2965 1.0
O O63 4 0.2199 0.4202 0.1913 1.0
O O64 4 0.2237 0.7029 0.8053 1.0
O O65 4 0.2403 0.9410 0.4960 1.0
]
|
[0.506,0.311,0.301,0.269,0.187,0.358,0.382,0.337,0.789,0.537,0.281,0.248,0.317,0.173,0.676,0.626,0.287,0.682,0.35,0.539,1.0,0.739,0.684,0.683,0.504,0.422,0.393,0.362,0.354,0.348,0.341,0.336,0.329,0.318,0.278,0.272,0.247,0.242,0.231,0.226]
|
COD
|
2242208
|
C26H25BrCl2HgN4
|
data_[Hg4H100C104Br4N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5048]
_cell_length_b [13.3872]
_cell_length_c [20.3322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH25C26Br(N2Cl)2]
_chemical_formula_sum '[Hg4 H100 C104 Br4 N16 Cl8]'
_cell_volume [2583.3511]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2667 0.1520 0.1740 1.0
H H1 4 0.0130 0.0973 0.3903 1.0
H H2 4 0.0150 0.6087 0.8191 1.0
H H3 4 0.0369 0.7453 0.7262 1.0
H H4 4 0.0416 0.1917 0.0334 1.0
H H5 4 0.0514 0.7465 0.5693 1.0
H H6 4 0.0960 0.7221 0.3429 1.0
H H7 4 0.0989 0.5373 0.7717 1.0
H H8 4 0.1115 0.6558 0.6893 1.0
H H9 4 0.1577 0.5557 0.8459 1.0
H H10 4 0.1640 0.0771 0.8639 1.0
H H11 4 0.1702 0.5041 0.9525 1.0
H H12 4 0.1899 0.7390 0.1987 1.0
H H13 4 0.1985 0.5127 0.5002 1.0
H H14 4 0.2321 0.7280 0.8792 1.0
H H15 4 0.2482 0.1325 0.9237 1.0
H H16 4 0.2502 0.6868 0.3251 1.0
H H17 4 0.2576 0.6362 0.5763 1.0
H H18 4 0.2884 0.5987 0.0829 1.0
H H19 4 0.2931 0.1493 0.8498 1.0
H H20 4 0.3077 0.5780 0.6843 1.0
H H21 4 0.3891 0.5603 0.0276 1.0
H H22 4 0.4076 0.2254 0.0262 1.0
H H23 4 0.4295 0.6868 0.8638 1.0
H H24 4 0.4393 0.5522 0.1038 1.0
H H25 4 0.4538 0.7397 0.5655 1.0
C C26 4 0.0125 0.2123 0.4560 1.0
C C27 4 0.0507 0.1196 0.4320 1.0
C C28 4 0.0677 0.2448 0.5170 1.0
C C29 4 0.1086 0.5864 0.8074 1.0
C C30 4 0.1272 0.7131 0.7188 1.0
C C31 4 0.1441 0.0593 0.4689 1.0
C C32 4 0.1611 0.1846 0.5540 1.0
C C33 4 0.1931 0.7440 0.3375 1.0
C C34 4 0.1946 0.6774 0.7844 1.0
C C35 4 0.1993 0.0918 0.5299 1.0
C C36 4 0.2568 0.1007 0.8807 1.0
C C37 4 0.2765 0.5557 0.4946 1.0
C C38 4 0.3131 0.6279 0.5392 1.0
C C39 4 0.3149 0.1200 0.6236 1.0
C C40 4 0.3436 0.6382 0.7757 1.0
C C41 4 0.3581 0.5482 0.0721 1.0
C C42 4 0.3598 0.5478 0.4401 1.0
C C43 4 0.3774 0.5858 0.7192 1.0
C C44 4 0.3886 0.0530 0.7349 1.0
C C45 4 0.4199 0.1064 0.6792 1.0
C C46 4 0.4310 0.6912 0.5326 1.0
C C47 4 0.4486 0.6492 0.8257 1.0
C C48 4 0.4598 0.5084 0.3488 1.0
C C49 4 0.4757 0.6104 0.4313 1.0
C C50 4 0.4867 0.1831 0.0214 1.0
C C51 4 0.4897 0.0449 0.7872 1.0
Br Br52 4 0.2148 0.5122 0.2360 1.0
N N53 4 0.2376 0.2007 0.6130 1.0
N N54 4 0.2948 0.0512 0.5751 1.0
N N55 4 0.3531 0.0168 0.8875 1.0
N N56 4 0.4632 0.0840 0.1265 1.0
Cl Cl57 4 0.0768 0.0451 0.1289 1.0
Cl Cl58 4 0.3350 0.1745 0.2885 1.0
]
|
[0.25,0.344,0.208,0.248,0.236,0.228,0.138,0.235,0.492,0.581,0.387,0.121,0.361,0.097,0.282,0.44,0.234,0.443,0.38,0.449,1.0,0.608,0.581,0.556,0.548,0.49,0.455,0.406,0.403,0.366,0.363,0.333,0.33,0.326,0.324,0.323,0.321,0.316,0.314,0.308]
|
COD
|
2016082
|
C4H20Cd2O18S
|
data_[Cd8H80C16S4O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3650]
_cell_length_b [9.7950]
_cell_length_c [20.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cd2H20C4SO18]
_chemical_formula_sum '[Cd8 H80 C16 S4 O72]'
_cell_volume [1716.2142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0077 0.6034 0.7832 1.0
Cd Cd1 4 0.1917 0.1594 0.9787 1.0
H H2 4 0.0058 0.6329 0.3229 1.0
H H3 4 0.0193 0.9550 0.4426 1.0
H H4 4 0.0353 0.4169 0.8849 1.0
H H5 4 0.0472 0.7702 0.0956 1.0
H H6 4 0.0752 0.9001 0.9241 1.0
H H7 4 0.0757 0.2711 0.4484 1.0
H H8 4 0.0908 0.5152 0.3343 1.0
H H9 4 0.0986 0.9919 0.6026 1.0
H H10 4 0.1010 0.0763 0.0765 1.0
H H11 4 0.1133 0.6552 0.9297 1.0
H H12 4 0.1217 0.7213 0.9875 1.0
H H13 4 0.1347 0.0282 0.4109 1.0
H H14 4 0.1613 0.2114 0.8549 1.0
H H15 4 0.1681 0.9665 0.0453 1.0
H H16 4 0.1721 0.4100 0.5603 1.0
H H17 4 0.1892 0.8580 0.2489 1.0
H H18 4 0.1943 0.6781 0.6844 1.0
H H19 4 0.2112 0.5025 0.1540 1.0
H H20 4 0.2344 0.6854 0.3692 1.0
H H21 4 0.2432 0.9621 0.2877 1.0
C C22 4 0.0989 0.3790 0.6860 1.0
C C23 4 0.1214 0.4924 0.5798 1.0
C C24 4 0.1697 0.5015 0.6508 1.0
C C25 4 0.1784 0.6203 0.5445 1.0
S S26 4 0.1288 0.2399 0.2928 1.0
O O27 4 0.0064 0.9946 0.6184 1.0
O O28 4 0.0164 0.8001 0.0601 1.0
O O29 4 0.0395 0.7702 0.1925 1.0
O O30 4 0.0449 0.3908 0.7421 1.0
O O31 4 0.0477 0.9824 0.9261 1.0
O O32 4 0.0594 0.5894 0.3500 1.0
O O33 4 0.0814 0.6976 0.5165 1.0
O O34 4 0.0997 0.2667 0.6560 1.0
O O35 4 0.1131 0.9853 0.4446 1.0
O O36 4 0.1157 0.6267 0.6778 1.0
O O37 4 0.1502 0.2173 0.2234 1.0
O O38 4 0.1650 0.7119 0.9516 1.0
O O39 4 0.1721 0.3564 0.0445 1.0
O O40 4 0.1799 0.1176 0.3282 1.0
O O41 4 0.1850 0.0307 0.0711 1.0
O O42 4 0.1872 0.2694 0.8826 1.0
O O43 4 0.2295 0.3585 0.3121 1.0
O O44 4 0.2323 0.1111 0.7692 1.0
]
|
[0.173,0.634,0.188,0.311,0.347,0.254,0.423,0.572,0.423,0.385,0.233,0.452,0.275,0.492,0.394,0.745,0.647,0.84,0.508,0.459,1.0,0.946,0.847,0.827,0.789,0.76,0.656,0.655,0.604,0.595,0.586,0.583,0.571,0.571,0.54,0.518,0.513,0.509,0.49,0.484]
|
COD
|
2204586
|
C18H14N2
|
data_[H56C72N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0299]
_cell_length_b [9.7770]
_cell_length_c [28.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C9N]
_chemical_formula_sum '[H56 C72 N8]'
_cell_volume [1377.3095]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0239 0.2777 0.9693 1.0
H H1 4 0.0278 0.3737 0.1304 1.0
H H2 4 0.0497 0.3506 0.2739 1.0
H H3 4 0.0686 0.2392 0.3468 1.0
H H4 4 0.0724 0.2441 0.8281 1.0
H H5 4 0.0793 0.0820 0.3359 1.0
H H6 4 0.0799 0.4700 0.7104 1.0
H H7 4 0.0938 0.4420 0.4542 1.0
H H8 4 0.0941 0.9236 0.7144 1.0
H H9 4 0.1285 0.2138 0.4732 1.0
H H10 4 0.1378 0.4624 0.8973 1.0
H H11 4 0.1803 0.1932 0.0836 1.0
H H12 4 0.1822 0.0900 0.6416 1.0
H H13 4 0.2190 0.0689 0.9788 1.0
C C14 4 0.0072 0.4686 0.5700 1.0
C C15 4 0.0355 0.7036 0.5486 1.0
C C16 4 0.0381 0.6605 0.1620 1.0
C C17 4 0.0399 0.3693 0.7728 1.0
C C18 4 0.0693 0.8280 0.9275 1.0
C C19 4 0.0725 0.1297 0.6187 1.0
C C20 4 0.0810 0.0798 0.9570 1.0
C C21 4 0.0812 0.7932 0.2383 1.0
C C22 4 0.0948 0.2671 0.6070 1.0
C C23 4 0.1181 0.5546 0.9047 1.0
C C24 4 0.1398 0.2605 0.7977 1.0
C C25 4 0.1430 0.3964 0.7282 1.0
C C26 4 0.1616 0.6856 0.2103 1.0
C C27 4 0.1650 0.3862 0.1086 1.0
C C28 4 0.2153 0.4878 0.6026 1.0
C C29 4 0.2194 0.3879 0.4388 1.0
C C30 4 0.2402 0.2520 0.4504 1.0
C C31 4 0.2414 0.7210 0.5806 1.0
N N32 4 0.1763 0.8218 0.2816 1.0
N N33 4 0.2332 0.6361 0.1251 1.0
]
|
[0.211,0.245,0.289,0.223,0.201,0.307,0.22,0.123,0.264,0.223,0.228,0.262,0.428,0.453,0.354,0.203,0.208,0.346,0.106,0.659,1.0,0.399,0.363,0.281,0.276,0.234,0.196,0.179,0.176,0.141,0.138,0.12,0.102,0.1,0.098,0.094,0.094,0.092,0.087,0.075]
|
COD
|
2228358
|
C7H10EuNO9
|
data_[Eu4H40C28N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0041]
_cell_length_b [7.5456]
_cell_length_c [16.1668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuH10C7NO9]
_chemical_formula_sum '[Eu4 H40 C28 N4 O36]'
_cell_volume [1132.8011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2458 0.1759 0.7462 1.0
H H1 4 0.0310 0.1920 0.0670 1.0
H H2 4 0.1170 0.0430 0.1090 1.0
H H3 4 0.1323 0.0069 0.5112 1.0
H H4 4 0.1350 0.7350 0.1010 1.0
H H5 4 0.1420 0.6250 0.3020 1.0
H H6 4 0.2060 0.6650 0.5510 1.0
H H7 4 0.2632 0.5930 0.3862 1.0
H H8 4 0.3769 0.0110 0.1919 1.0
H H9 4 0.4580 0.0520 0.2850 1.0
H H10 4 0.4652 0.7067 0.9020 1.0
C C11 4 0.0540 0.0972 0.3389 1.0
C C12 4 0.1902 0.1188 0.4168 1.0
C C13 4 0.2073 0.0648 0.5015 1.0
C C14 4 0.3369 0.0967 0.5731 1.0
C C15 4 0.4208 0.2327 0.4664 1.0
C C16 4 0.4459 0.1829 0.5528 1.0
C C17 4 0.4707 0.6720 0.5620 1.0
N N18 4 0.2952 0.2025 0.3985 1.0
O O19 4 0.0453 0.5058 0.1531 1.0
O O20 4 0.0457 0.1764 0.2684 1.0
O O21 4 0.1097 0.1614 0.1101 1.0
O O22 4 0.1315 0.6784 0.5651 1.0
O O23 4 0.2261 0.5809 0.3287 1.0
O O24 4 0.3479 0.6428 0.5053 1.0
O O25 4 0.3540 0.0511 0.6551 1.0
O O26 4 0.3767 0.0587 0.2399 1.0
O O27 4 0.4877 0.1296 0.8566 1.0
]
|
[0.187,0.187,0.39,0.525,0.482,0.351,0.684,0.607,0.479,0.479,0.42,0.853,0.698,0.604,0.417,0.619,0.686,0.514,0.553,0.539,1.0,0.968,0.967,0.922,0.918,0.918,0.843,0.812,0.797,0.756,0.738,0.727,0.726,0.659,0.658,0.653,0.652,0.631,0.631,0.619]
|
COD
|
2300471
|
C20H26CuN8O16
|
data_[Cu4H104C80N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0024]
_cell_length_b [8.9753]
_cell_length_c [12.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH26C20(NO2)8]
_chemical_formula_sum '[Cu4 H104 C80 N32 O64]'
_cell_volume [2522.3015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0003 0.4812 0.3150 1.0
H H2 8 0.0281 0.2580 0.6314 1.0
H H3 8 0.0323 0.2450 0.8959 1.0
H H4 8 0.0351 0.0280 0.7587 1.0
H H5 8 0.0530 0.2923 0.1011 1.0
H H6 8 0.0543 0.2917 0.4253 1.0
H H7 8 0.0885 0.1667 0.1752 1.0
H H8 8 0.0891 0.1661 0.3684 1.0
H H9 8 0.0986 0.4322 0.7410 1.0
H H10 8 0.1106 0.2940 0.7855 1.0
H H11 8 0.1606 0.3528 0.3818 1.0
H H12 8 0.1643 0.1563 0.6380 1.0
H H13 8 0.2277 0.1272 0.9253 1.0
C C14 8 0.0526 0.2290 0.1667 1.0
C C15 8 0.0533 0.2285 0.3593 1.0
C C16 8 0.1253 0.0524 0.9877 1.0
C C17 8 0.1866 0.0045 0.5266 1.0
C C18 8 0.1961 0.1162 0.6059 1.0
C C19 8 0.1992 0.3879 0.4057 1.0
C C20 8 0.2106 0.4972 0.4851 1.0
C C21 8 0.2337 0.0521 0.9801 1.0
C C22 8 0.2474 0.3332 0.3633 1.0
C C23 4 0.0000 0.0369 0.2500 1.0
C C24 4 0.0000 0.4164 0.2500 1.0
N N25 8 0.0004 0.1298 0.3501 1.0
N N26 8 0.0534 0.3243 0.2631 1.0
N N27 8 0.1605 0.4480 0.0360 1.0
N N28 8 0.2374 0.2099 0.2839 1.0
O O29 8 0.0006 0.2300 0.5850 1.0
O O30 8 0.0852 0.0121 0.5321 1.0
O O31 8 0.0927 0.3411 0.7327 1.0
O O32 8 0.1111 0.4792 0.9925 1.0
O O33 8 0.1185 0.1512 0.9170 1.0
O O34 8 0.1714 0.3742 0.1201 1.0
O O35 8 0.1912 0.1402 0.2798 1.0
O O36 8 0.2240 0.3175 0.7722 1.0
]
|
[0.253,0.407,0.326,0.391,0.481,0.987,0.728,0.349,0.488,0.434,0.582,0.517,0.466,0.396,0.494,0.777,0.677,0.415,0.585,0.51,1.0,0.459,0.454,0.335,0.325,0.279,0.278,0.273,0.272,0.258,0.251,0.231,0.23,0.203,0.193,0.192,0.191,0.179,0.168,0.166]
|
COD
|
2019509
|
C37H29N3O10Zn2
|
data_[Zn4H58C74N6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2390]
_cell_length_b [12.1910]
_cell_length_c [13.9100]
_cell_angle_alpha [94.6000]
_cell_angle_beta [93.7500]
_cell_angle_gamma [99.8700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2H29C37N3O10]
_chemical_formula_sum '[Zn4 H58 C74 N6 O20]'
_cell_volume [1699.5410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2389 0.8038 0.5395 1.0
Zn Zn1 2 0.2780 0.9809 0.7718 1.0
H H2 2 0.0224 0.5049 0.3498 1.0
H H3 2 0.0270 0.2303 0.1974 1.0
H H4 2 0.0478 0.8223 0.3712 1.0
H H5 2 0.0551 0.8632 0.2143 1.0
H H6 2 0.0725 0.5666 0.2072 1.0
H H7 2 0.1001 0.4092 0.3744 1.0
H H8 2 0.1188 0.9845 0.1028 1.0
H H9 2 0.1366 0.4711 0.9886 1.0
H H10 2 0.1403 0.3050 0.0752 1.0
H H11 2 0.1404 0.5282 0.4307 1.0
H H12 2 0.1424 0.0378 0.9499 1.0
H H13 2 0.1430 0.0787 0.4795 1.0
H H14 2 0.1622 0.6443 0.9279 1.0
H H15 2 0.1807 0.3183 0.9008 1.0
H H16 2 0.2296 0.6634 0.7745 1.0
H H17 2 0.3390 0.2577 0.5979 1.0
H H18 2 0.3415 0.4301 0.3209 1.0
H H19 2 0.3617 0.4298 0.5360 1.0
H H20 2 0.3664 0.0684 0.4713 1.0
H H21 2 0.3679 0.3091 0.0745 1.0
H H22 2 0.3725 0.5487 0.3786 1.0
H H23 2 0.3901 0.5362 0.2674 1.0
H H24 2 0.4040 0.5990 0.0960 1.0
H H25 2 0.4064 0.8068 0.0674 1.0
H H26 2 0.4167 0.8588 0.9137 1.0
H H27 2 0.4233 0.7976 0.3871 1.0
H H28 2 0.4387 0.8345 0.2296 1.0
H H29 2 0.4740 0.4330 0.9190 1.0
H H30 2 0.4793 0.2343 0.1917 1.0
C C31 2 0.0329 0.8751 0.6451 1.0
C C32 2 0.1080 0.4880 0.3692 1.0
C C33 2 0.1151 0.1360 0.3507 1.0
C C34 2 0.1175 0.2291 0.1965 1.0
C C35 2 0.1280 0.8266 0.3428 1.0
C C36 2 0.1317 0.8511 0.2484 1.0
C C37 2 0.1615 0.5598 0.2156 1.0
C C38 2 0.1650 0.4782 0.9269 1.0
C C39 2 0.1797 0.5826 0.8904 1.0
C C40 2 0.1812 0.9579 0.0658 1.0
C C41 2 0.1820 0.1800 0.2704 1.0
C C42 2 0.1851 0.2749 0.1241 1.0
C C43 2 0.1854 0.1001 0.4251 1.0
C C44 2 0.1911 0.3867 0.8744 1.0
C C45 2 0.1944 0.9885 0.9728 1.0
C C46 2 0.2202 0.5938 0.7988 1.0
C C47 2 0.2343 0.3942 0.7792 1.0
C C48 2 0.2480 0.5002 0.7407 1.0
C C49 2 0.2496 0.8579 0.2039 1.0
C C50 2 0.2556 0.1869 0.7554 1.0
C C51 2 0.2592 0.8891 0.1039 1.0
C C52 2 0.2672 0.3010 0.7226 1.0
C C53 2 0.2931 0.5111 0.6470 1.0
C C54 2 0.3035 0.6181 0.5974 1.0
C C55 2 0.3149 0.3176 0.6340 1.0
C C56 2 0.3210 0.0951 0.4207 1.0
C C57 2 0.3212 0.1790 0.2684 1.0
C C58 2 0.3219 0.2765 0.1234 1.0
C C59 2 0.3285 0.4216 0.5961 1.0
C C60 2 0.3378 0.5079 0.3178 1.0
C C61 2 0.3484 0.8117 0.3520 1.0
C C62 2 0.3497 0.8527 0.0447 1.0
C C63 2 0.3554 0.8846 0.9522 1.0
C C64 2 0.3586 0.8346 0.2576 1.0
C C65 2 0.3868 0.1289 0.3430 1.0
C C66 2 0.3880 0.2312 0.1931 1.0
C C67 2 0.4733 0.8940 0.6621 1.0
N N68 2 0.2006 0.5212 0.2972 1.0
N N69 2 0.2349 0.8087 0.3960 1.0
N N70 2 0.2778 0.9507 0.9146 1.0
O O71 2 0.0766 0.8666 0.5628 1.0
O O72 2 0.1046 0.8958 0.7231 1.0
O O73 2 0.1766 0.1518 0.8159 1.0
O O74 2 0.2073 0.6723 0.6071 1.0
O O75 2 0.2308 0.5872 0.1504 1.0
O O76 2 0.3246 0.1214 0.7161 1.0
O O77 2 0.3945 0.6463 0.5476 1.0
O O78 2 0.4087 0.9020 0.5839 1.0
O O79 2 0.4305 0.9066 0.7441 1.0
O O80 2 0.4748 0.6107 0.0698 1.0
]
|
[0.196,0.299,0.306,0.21,0.296,0.264,0.454,0.248,0.173,0.31,0.414,0.365,0.461,0.453,0.333,0.365,0.381,0.298,0.434,0.244,1.0,0.53,0.263,0.258,0.228,0.227,0.2,0.197,0.178,0.178,0.17,0.158,0.155,0.145,0.138,0.136,0.134,0.131,0.126,0.12]
|
COD
|
2212069
|
C21H27NO
|
data_[H108C84N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.2697]
_cell_length_b [16.1680]
_cell_length_c [18.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H27C21NO]
_chemical_formula_sum '[H108 C84 N4 O4]'
_cell_volume [1845.0267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0290 0.5623 0.1860 1.0
H H1 2 0.0298 0.2993 0.5595 1.0
H H2 2 0.0298 0.4285 0.2962 1.0
H H3 2 0.0308 0.0114 0.9914 1.0
H H4 2 0.0397 0.4509 0.1089 1.0
H H5 2 0.0462 0.3531 0.2429 1.0
H H6 2 0.0637 0.5941 0.6187 1.0
H H7 2 0.0685 0.6880 0.7141 1.0
H H8 2 0.0729 0.1365 0.6799 1.0
H H9 2 0.0736 0.4364 0.5857 1.0
H H10 2 0.0918 0.6568 0.0813 1.0
H H11 2 0.0982 0.5132 0.7980 1.0
H H12 2 0.1000 0.8496 0.5699 1.0
H H13 2 0.1036 0.3189 0.0429 1.0
H H14 2 0.1037 0.9279 0.7802 1.0
H H15 2 0.1045 0.2836 0.7185 1.0
H H16 2 0.1294 0.0405 0.1129 1.0
H H17 2 0.1318 0.4952 0.4911 1.0
H H18 2 0.1336 0.3781 0.7360 1.0
H H19 2 0.1611 0.7355 0.1274 1.0
H H20 2 0.1743 0.1792 0.0443 1.0
H H21 2 0.1914 0.7639 0.5976 1.0
H H22 2 0.1945 0.5640 0.3837 1.0
H H23 2 0.2198 0.7248 0.8852 1.0
H H24 2 0.2263 0.2040 0.2199 1.0
H H25 2 0.2316 0.3399 0.6672 1.0
H H26 2 0.2410 0.7230 0.0490 1.0
H H27 2 0.2682 0.8105 0.2701 1.0
H H28 2 0.2683 0.7278 0.4729 1.0
H H29 2 0.2851 0.8459 0.6329 1.0
H H30 2 0.2883 0.8648 0.8876 1.0
H H31 2 0.2991 0.6481 0.2271 1.0
H H32 2 0.3042 0.9055 0.2831 1.0
H H33 2 0.3066 0.1797 0.8356 1.0
H H34 2 0.3139 0.2858 0.4756 1.0
H H35 2 0.3573 0.3100 0.3950 1.0
H H36 2 0.3919 0.2359 0.9015 1.0
H H37 2 0.3985 0.1490 0.6325 1.0
H H38 2 0.4095 0.8414 0.3394 1.0
H H39 2 0.4115 0.7869 0.4299 1.0
H H40 2 0.4331 0.4476 0.2988 1.0
H H41 2 0.4336 0.4607 0.8306 1.0
H H42 2 0.4410 0.9210 0.4850 1.0
H H43 2 0.4429 0.2258 0.4282 1.0
H H44 2 0.4462 0.3723 0.2452 1.0
H H45 2 0.4626 0.9586 0.7758 1.0
H H46 2 0.4627 0.9336 0.0476 1.0
H H47 2 0.4643 0.0815 0.5256 1.0
H H48 2 0.4659 0.5305 0.6562 1.0
H H49 2 0.4705 0.6258 0.7497 1.0
H H50 2 0.4717 0.2502 0.8233 1.0
H H51 2 0.4751 0.5823 0.2141 1.0
H H52 2 0.4810 0.0550 0.9099 1.0
H H53 2 0.4877 0.6319 0.9185 1.0
C C54 2 0.0051 0.5183 0.9002 1.0
C C55 2 0.0225 0.5258 0.4666 1.0
C C56 2 0.0294 0.4121 0.2457 1.0
C C57 2 0.0533 0.1563 0.2976 1.0
C C58 2 0.0561 0.0995 0.3547 1.0
C C59 2 0.0599 0.5669 0.4016 1.0
C C60 2 0.0650 0.5016 0.9732 1.0
C C61 2 0.0745 0.9184 0.4108 1.0
C C62 2 0.0922 0.8564 0.3491 1.0
C C63 2 0.0975 0.1109 0.6357 1.0
C C64 2 0.1028 0.8260 0.4280 1.0
C C65 2 0.1132 0.3378 0.6974 1.0
C C66 2 0.1409 0.5026 0.8471 1.0
C C67 2 0.1743 0.5418 0.1812 1.0
C C68 2 0.1746 0.0299 0.5053 1.0
C C69 2 0.1835 0.4673 0.1286 1.0
C C70 2 0.2058 0.6954 0.0930 1.0
C C71 2 0.2124 0.4540 0.2110 1.0
C C72 2 0.2267 0.8204 0.5882 1.0
C C73 2 0.2286 0.1661 0.2583 1.0
C C74 2 0.2335 0.9867 0.4340 1.0
C C75 2 0.2345 0.0508 0.3727 1.0
C C76 2 0.2413 0.3005 0.0570 1.0
C C77 2 0.2651 0.4708 0.9940 1.0
C C78 2 0.2828 0.2166 0.0583 1.0
C C79 2 0.2858 0.8532 0.3067 1.0
C C80 2 0.2913 0.1173 0.6081 1.0
C C81 2 0.3003 0.7854 0.4639 1.0
C C82 2 0.3301 0.0769 0.5436 1.0
C C83 2 0.3400 0.4712 0.8664 1.0
C C84 2 0.3450 0.6077 0.1923 1.0
C C85 2 0.3486 0.4497 0.0737 1.0
C C86 2 0.3566 0.7438 0.9000 1.0
C C87 2 0.3978 0.8279 0.9016 1.0
C C88 2 0.4007 0.3580 0.0762 1.0
C C89 2 0.4020 0.4551 0.9396 1.0
C C90 2 0.4090 0.1190 0.2763 1.0
C C91 2 0.4118 0.0619 0.3325 1.0
C C92 2 0.4150 0.2827 0.4389 1.0
C C93 2 0.4266 0.4311 0.2481 1.0
C C94 2 0.4286 0.2093 0.8572 1.0
C C95 2 0.4841 0.1884 0.0802 1.0
N N96 2 0.3842 0.8235 0.5336 1.0
N N97 2 0.3941 0.6511 0.1254 1.0
O O98 2 0.4474 0.9558 0.4464 1.0
O O99 2 0.4567 0.9951 0.9094 1.0
]
|
[0.173,0.17,0.25,0.245,0.304,0.267,0.181,0.242,0.226,0.124,0.225,0.327,0.294,0.278,0.369,0.284,0.27,0.271,0.217,0.221,1.0,0.871,0.853,0.65,0.512,0.461,0.448,0.317,0.297,0.28,0.249,0.242,0.219,0.193,0.192,0.162,0.162,0.152,0.151,0.136]
|
COD
|
2219658
|
C11H10O2
|
data_[H80C88O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6490]
_cell_length_b [6.5399]
_cell_length_c [21.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11O2]
_chemical_formula_sum '[H80 C88 O16]'
_cell_volume [1796.9806]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0175 0.0309 0.5735 1.0
H H1 4 0.0497 0.5498 0.6886 1.0
H H2 4 0.0633 0.1236 0.9532 1.0
H H3 4 0.0655 0.6990 0.3043 1.0
H H4 4 0.0721 0.6986 0.5199 1.0
H H5 4 0.0828 0.1689 0.7022 1.0
H H6 4 0.1095 0.0148 0.1516 1.0
H H7 4 0.1391 0.0514 0.8838 1.0
H H8 4 0.1953 0.6120 0.2797 1.0
H H9 4 0.2323 0.1012 0.6114 1.0
H H10 4 0.2631 0.0960 0.4658 1.0
H H11 4 0.2952 0.1807 0.8551 1.0
H H12 4 0.3164 0.6044 0.8052 1.0
H H13 4 0.3289 0.1355 0.1818 1.0
H H14 4 0.3425 0.6603 0.0467 1.0
H H15 4 0.4212 0.7492 0.9364 1.0
H H16 4 0.4348 0.7247 0.7764 1.0
H H17 4 0.4722 0.0221 0.1540 1.0
H H18 4 0.4863 0.0923 0.9327 1.0
H H19 4 0.4984 0.7153 0.9114 1.0
C C20 4 0.0019 0.1605 0.5822 1.0
C C21 4 0.0272 0.2411 0.6565 1.0
C C22 4 0.0467 0.6914 0.4687 1.0
C C23 4 0.0473 0.0353 0.1506 1.0
C C24 4 0.0534 0.5092 0.4288 1.0
C C25 4 0.0794 0.7423 0.3531 1.0
C C26 4 0.1340 0.5649 0.4103 1.0
C C27 4 0.1363 0.5581 0.8753 1.0
C C28 4 0.2334 0.5335 0.9509 1.0
C C29 4 0.2397 0.6048 0.4813 1.0
C C30 4 0.2675 0.5992 0.3088 1.0
C C31 4 0.2808 0.6863 0.9994 1.0
C C32 4 0.2865 0.0779 0.6621 1.0
C C33 4 0.3043 0.6294 0.1918 1.0
C C34 4 0.3220 0.0601 0.8499 1.0
C C35 4 0.3426 0.7451 0.8175 1.0
C C36 4 0.3448 0.2354 0.7040 1.0
C C37 4 0.3878 0.6714 0.2739 1.0
C C38 4 0.4331 0.2141 0.7838 1.0
C C39 4 0.4353 0.7168 0.3992 1.0
C C40 4 0.4363 0.0123 0.8872 1.0
C C41 4 0.4544 0.0118 0.8227 1.0
O O42 4 0.1016 0.0875 0.3316 1.0
O O43 4 0.2497 0.7314 0.6503 1.0
O O44 4 0.2919 0.0348 0.0242 1.0
O O45 4 0.4889 0.1386 0.3173 1.0
]
|
[0.893,0.188,0.474,0.339,0.38,0.636,0.474,0.431,0.317,0.679,0.726,0.46,0.163,0.271,0.225,0.482,0.46,0.526,0.802,0.625,1.0,0.501,0.394,0.357,0.33,0.319,0.259,0.239,0.199,0.18,0.171,0.163,0.161,0.153,0.145,0.142,0.142,0.129,0.124,0.123]
|
COD
|
2234416
|
C14H12N2O2
|
data_[H24C28N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7200]
_cell_length_b [8.2201]
_cell_length_c [11.2616]
_cell_angle_alpha [93.9140]
_cell_angle_beta [95.1620]
_cell_angle_gamma [108.7210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7NO]
_chemical_formula_sum '[H24 C28 N4 O4]'
_cell_volume [583.6586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0062 0.9511 0.6922 1.0
H H1 2 0.0208 0.3199 0.9498 1.0
H H2 2 0.0389 0.1387 0.5122 1.0
H H3 2 0.0894 0.1676 0.8888 1.0
H H4 2 0.1174 0.2471 0.1713 1.0
H H5 2 0.2594 0.3211 0.9757 1.0
H H6 2 0.2868 0.5387 0.2391 1.0
H H7 2 0.3357 0.6322 0.4446 1.0
H H8 2 0.3523 0.9572 0.3793 1.0
H H9 2 0.4058 0.8486 0.2706 1.0
H H10 2 0.4203 0.0671 0.6162 1.0
H H11 2 0.4976 0.0145 0.1020 1.0
C C12 2 0.0633 0.1673 0.3356 1.0
C C13 2 0.0904 0.2202 0.4569 1.0
C C14 2 0.1357 0.2914 0.9151 1.0
C C15 2 0.1362 0.2845 0.2545 1.0
C C16 2 0.1928 0.3914 0.8105 1.0
C C17 2 0.1937 0.3939 0.4980 1.0
C C18 2 0.2373 0.4577 0.2950 1.0
C C19 2 0.2667 0.5137 0.4171 1.0
C C20 2 0.2890 0.5722 0.8105 1.0
C C21 2 0.3021 0.5956 0.6908 1.0
C C22 2 0.3620 0.7203 0.8997 1.0
C C23 2 0.4480 0.8813 0.8460 1.0
C C24 2 0.4553 0.8916 0.7285 1.0
C C25 2 0.4637 0.9481 0.3314 1.0
N N26 2 0.1519 0.3124 0.7000 1.0
N N27 2 0.2205 0.4414 0.6243 1.0
O O28 2 0.3554 0.7133 0.0090 1.0
O O29 2 0.3818 0.7465 0.6440 1.0
]
|
[0.297,0.611,0.19,0.17,0.975,0.127,0.334,0.279,0.147,0.348,0.496,0.475,0.266,0.251,0.476,0.311,0.4,0.45,0.313,0.176,1.0,0.245,0.081,0.076,0.074,0.066,0.059,0.058,0.052,0.051,0.041,0.041,0.04,0.04,0.037,0.036,0.034,0.033,0.031,0.029]
|
COD
|
2017725
|
C11H14N4O2
|
data_[H56C44N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9880]
_cell_length_b [4.8650]
_cell_length_c [21.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(N2O)2]
_chemical_formula_sum '[H56 C44 N16 O8]'
_cell_volume [1133.8961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.0350 0.9220 0.75
H H1 4 0.0152 0.0665 0.9036 0.25
H H2 4 0.0471 0.5911 0.8828 0.25
H H3 4 0.0620 0.6990 0.4676 0.75
H H4 4 0.0631 0.6452 0.9570 0.25
H H5 4 0.0810 0.6680 0.8602 0.75
H H6 4 0.0990 0.0380 0.8041 1.0
H H7 4 0.1290 0.0890 0.9545 0.75
H H8 4 0.1495 0.0858 0.9360 0.25
H H9 4 0.1717 0.1260 0.5708 1.0
H H10 4 0.1805 0.6102 0.9148 0.25
H H11 4 0.2100 0.7140 0.8940 0.75
H H12 4 0.2138 0.6850 0.0679 1.0
H H13 4 0.2680 0.0250 0.5198 1.0
H H14 4 0.3096 0.0460 0.6541 1.0
H H15 4 0.3481 0.6760 0.7316 1.0
H H16 4 0.3740 0.2400 0.1036 1.0
H H17 4 0.4483 0.7130 0.0660 1.0
H H18 4 0.4858 0.1920 0.6989 1.0
C C19 4 0.0773 0.5509 0.4354 0.75
C C20 4 0.0972 0.6817 0.9156 0.25
C C21 4 0.0986 0.5105 0.4037 0.25
C C22 4 0.1365 0.6884 0.3808 0.75
C C23 4 0.2419 0.0090 0.5620 1.0
C C24 4 0.2517 0.1888 0.8260 1.0
C C25 4 0.2553 0.1278 0.2733 1.0
C C26 4 0.3442 0.0717 0.6086 1.0
C C27 4 0.3520 0.5547 0.7662 1.0
C C28 4 0.3549 0.2028 0.8689 1.0
C C29 4 0.3677 0.0284 0.9227 1.0
C C30 4 0.4495 0.5650 0.8075 1.0
C C31 4 0.4542 0.1149 0.3599 1.0
N N32 4 0.1583 0.0151 0.8329 1.0
N N33 4 0.1595 0.1123 0.2263 1.0
N N34 4 0.3886 0.6007 0.4672 1.0
N N35 4 0.4474 0.6149 0.1004 1.0
O O36 4 0.0705 0.2307 0.7286 1.0
O O37 4 0.1672 0.5579 0.6832 1.0
]
|
[0.264,0.464,0.502,0.445,0.752,0.638,0.242,0.882,0.662,0.223,0.093,0.656,0.873,0.453,0.502,0.73,0.276,0.755,0.687,0.513,1.0,0.434,0.352,0.302,0.29,0.277,0.269,0.255,0.228,0.215,0.212,0.19,0.179,0.167,0.161,0.152,0.148,0.142,0.137,0.126]
|
COD
|
2205040
|
C29H26NO2P
|
data_[P4H104C116N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1918]
_cell_length_b [17.7185]
_cell_length_c [14.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH26C29NO2]
_chemical_formula_sum '[P4 H104 C116 N4 O8]'
_cell_volume [2457.3626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0618 0.6868 0.3550 1.0
H H1 4 0.0246 0.1113 0.4590 1.0
H H2 4 0.0266 0.2267 0.9898 1.0
H H3 4 0.0471 0.0125 0.7419 1.0
H H4 4 0.1052 0.0540 0.1776 1.0
H H5 4 0.1281 0.5447 0.9866 1.0
H H6 4 0.1535 0.5717 0.7573 1.0
H H7 4 0.1549 0.1658 0.9159 1.0
H H8 4 0.1597 0.2034 0.6509 1.0
H H9 4 0.1976 0.6973 0.8008 1.0
H H10 4 0.2020 0.0779 0.6950 1.0
H H11 4 0.2250 0.7220 0.0265 1.0
H H12 4 0.2269 0.5076 0.5993 1.0
H H13 4 0.2520 0.0487 0.9691 1.0
H H14 4 0.2959 0.5827 0.4203 1.0
H H15 4 0.3014 0.6180 0.2643 1.0
H H16 4 0.3502 0.5026 0.0043 1.0
H H17 4 0.3815 0.2351 0.6213 1.0
H H18 4 0.3872 0.2363 0.4687 1.0
H H19 4 0.4230 0.1572 0.8181 1.0
H H20 4 0.4288 0.1501 0.6352 1.0
H H21 4 0.4381 0.7374 0.1645 1.0
H H22 4 0.4391 0.1517 0.4828 1.0
H H23 4 0.4509 0.0184 0.3484 1.0
H H24 4 0.4633 0.7124 0.8669 1.0
H H25 4 0.4759 0.0774 0.2199 1.0
H H26 4 0.4930 0.0678 0.9401 1.0
C C27 4 0.0045 0.1387 0.3284 1.0
C C28 4 0.0233 0.7137 0.8301 1.0
C C29 4 0.0292 0.0629 0.7236 1.0
C C30 4 0.0437 0.6127 0.1060 1.0
C C31 4 0.0534 0.1470 0.0922 1.0
C C32 4 0.0679 0.1798 0.0129 1.0
C C33 4 0.0901 0.5985 0.7756 1.0
C C34 4 0.0959 0.1773 0.6693 1.0
C C35 4 0.1140 0.0766 0.1244 1.0
C C36 4 0.1169 0.6736 0.8020 1.0
C C37 4 0.1215 0.1020 0.6960 1.0
C C38 4 0.1437 0.1430 0.9682 1.0
C C39 4 0.1580 0.1640 0.3640 1.0
C C40 4 0.1875 0.0399 0.0779 1.0
C C41 4 0.1880 0.5864 0.1230 1.0
C C42 4 0.2021 0.0734 0.0001 1.0
C C43 4 0.2075 0.5513 0.0465 1.0
C C44 4 0.2369 0.6817 0.4590 1.0
C C45 4 0.2815 0.7354 0.5328 1.0
C C46 4 0.3101 0.5951 0.2112 1.0
C C47 4 0.3235 0.6190 0.4697 1.0
C C48 4 0.3405 0.5260 0.0567 1.0
C C49 4 0.3818 0.1886 0.4987 1.0
C C50 4 0.4087 0.7261 0.6154 1.0
C C51 4 0.4371 0.1973 0.6066 1.0
C C52 4 0.4436 0.5704 0.2209 1.0
C C53 4 0.4498 0.6102 0.5529 1.0
C C54 4 0.4589 0.5355 0.1443 1.0
C C55 4 0.4918 0.6636 0.6256 1.0
N N56 4 0.0793 0.6406 0.2712 1.0
O O57 4 0.2101 0.1846 0.3096 1.0
O O58 4 0.2322 0.1636 0.4619 1.0
]
|
[0.334,0.201,0.115,0.291,0.285,0.195,0.27,0.227,0.198,0.407,0.394,0.427,0.205,0.22,0.182,0.286,0.407,0.598,0.485,0.297,1.0,0.761,0.532,0.51,0.416,0.4,0.368,0.364,0.348,0.333,0.333,0.319,0.316,0.313,0.278,0.276,0.247,0.233,0.21,0.205]
|
COD
|
2238307
|
C14H16BrNO3S2
|
data_[H64C56S8Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1820]
_cell_length_b [19.6600]
_cell_length_c [7.4593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14S2BrNO3]
_chemical_formula_sum '[H64 C56 S8 Br4 N4 O12]'
_cell_volume [1580.6564]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0067 0.5097 0.2740 1.0
H H1 4 0.0483 0.5587 0.6628 1.0
H H2 4 0.1045 0.6550 0.8969 1.0
H H3 4 0.1077 0.5556 0.9916 1.0
H H4 4 0.1152 0.0126 0.1524 1.0
H H5 4 0.1487 0.1900 0.9379 1.0
H H6 4 0.2202 0.1655 0.6782 1.0
H H7 4 0.2267 0.2463 0.3972 1.0
H H8 4 0.2357 0.1159 0.1817 1.0
H H9 4 0.3066 0.6826 0.3206 1.0
H H10 4 0.3603 0.1816 0.7927 1.0
H H11 4 0.3726 0.1299 0.3116 1.0
H H12 4 0.3751 0.0394 0.1016 1.0
H H13 4 0.4589 0.1015 0.0652 1.0
H H14 4 0.4750 0.5840 0.8800 1.0
H H15 4 0.4767 0.7478 0.8335 1.0
C C16 4 0.0695 0.5143 0.7229 1.0
C C17 4 0.1506 0.5247 0.9223 1.0
C C18 4 0.1801 0.6732 0.8826 1.0
C C19 4 0.1905 0.7418 0.8555 1.0
C C20 4 0.2328 0.2056 0.9379 1.0
C C21 4 0.2568 0.0384 0.7621 1.0
C C22 4 0.2739 0.5558 0.9141 1.0
C C23 4 0.2798 0.1634 0.8028 1.0
C C24 4 0.2812 0.6301 0.8893 1.0
C C25 4 0.3006 0.7302 0.3376 1.0
C C26 4 0.3195 0.1324 0.1823 1.0
C C27 4 0.3730 0.0872 0.0588 1.0
C C28 4 0.3917 0.6582 0.8673 1.0
C C29 4 0.4010 0.7286 0.8444 1.0
S S30 4 0.1718 0.0581 0.5308 1.0
S S31 4 0.2792 0.5418 0.3361 1.0
Br Br32 4 0.0527 0.7004 0.3405 1.0
N N33 4 0.2954 0.0926 0.8669 1.0
O O34 4 0.3117 0.2011 0.1200 1.0
O O35 4 0.3619 0.5188 0.9136 1.0
O O36 4 0.4929 0.6209 0.8687 1.0
]
|
[0.822,0.433,0.2,0.758,0.865,0.292,0.973,0.262,0.484,0.57,0.625,0.429,0.305,0.176,0.428,0.976,0.924,0.959,0.697,0.417,1.0,0.974,0.918,0.883,0.852,0.845,0.756,0.722,0.717,0.685,0.684,0.658,0.632,0.608,0.602,0.587,0.583,0.573,0.542,0.523]
|
COD
|
2214828
|
C21H18Cl2N4OS3
|
data_[H72C84S12N16Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6123]
_cell_length_b [18.7414]
_cell_length_c [12.4631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C21S3N4Cl2O]
_chemical_formula_sum '[H72 C84 S12 N16 Cl8 O4]'
_cell_volume [2267.6326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0194 0.5546 0.8928 1.0
H H1 4 0.0253 0.6697 0.8295 1.0
H H2 4 0.1277 0.5041 0.7542 1.0
H H3 4 0.1912 0.5144 0.0645 1.0
H H4 4 0.2031 0.0363 0.8711 1.0
H H5 4 0.2047 0.7441 0.9368 1.0
H H6 4 0.2251 0.5622 0.4656 1.0
H H7 4 0.2263 0.1069 0.8140 1.0
H H8 4 0.3358 0.0822 0.9363 1.0
H H9 4 0.3375 0.6162 0.5438 1.0
H H10 4 0.3714 0.0241 0.3922 1.0
H H11 4 0.3766 0.7044 0.1091 1.0
H H12 4 0.3788 0.5376 0.5293 1.0
H H13 4 0.4192 0.1016 0.3795 1.0
H H14 4 0.4199 0.2291 0.9608 1.0
H H15 4 0.4374 0.7236 0.8365 1.0
H H16 4 0.4727 0.6211 0.2580 1.0
H H17 4 0.4788 0.1865 0.7265 1.0
C C18 4 0.0642 0.1057 0.0599 1.0
C C19 4 0.0913 0.5849 0.9365 1.0
C C20 4 0.0950 0.6535 0.8985 1.0
C C21 4 0.1354 0.0331 0.2079 1.0
C C22 4 0.1427 0.1999 0.3961 1.0
C C23 4 0.1943 0.5608 0.0395 1.0
C C24 4 0.2016 0.6979 0.9627 1.0
C C25 4 0.2535 0.0696 0.2359 1.0
C C26 4 0.2709 0.0663 0.8610 1.0
C C27 4 0.3026 0.6054 0.1061 1.0
C C28 4 0.3048 0.6739 0.0661 1.0
C C29 4 0.3194 0.5767 0.4906 1.0
C C30 4 0.3448 0.0250 0.8012 1.0
C C31 4 0.3459 0.5988 0.3857 1.0
C C32 4 0.3491 0.2421 0.4621 1.0
C C33 4 0.3650 0.5472 0.3053 1.0
C C34 4 0.3691 0.1978 0.5523 1.0
C C35 4 0.3867 0.0569 0.3384 1.0
C C36 4 0.4161 0.5797 0.2198 1.0
C C37 4 0.4827 0.0424 0.7004 1.0
C C38 4 0.4988 0.1852 0.6571 1.0
S S39 4 0.2158 0.1543 0.5268 1.0
S S40 4 0.2304 0.1339 0.1319 1.0
S S41 4 0.4186 0.6008 0.8459 1.0
N N42 4 0.0259 0.0539 0.1066 1.0
N N43 4 0.2201 0.2435 0.3716 1.0
N N44 4 0.3948 0.0695 0.7382 1.0
N N45 4 0.4931 0.0275 0.3040 1.0
Cl Cl46 4 0.0268 0.6848 0.1938 1.0
Cl Cl47 4 0.0416 0.6448 0.5695 1.0
O O48 4 0.3574 0.6626 0.3694 1.0
]
|
[0.303,0.229,0.244,0.348,0.282,0.421,0.146,0.415,0.324,0.351,0.202,0.338,0.298,0.542,0.281,0.287,0.645,0.233,0.193,0.26,1.0,0.855,0.559,0.488,0.449,0.423,0.421,0.357,0.335,0.327,0.309,0.298,0.263,0.247,0.237,0.228,0.222,0.217,0.217,0.217]
|
COD
|
2223851
|
C30H22N2O3Sn
|
data_[Sn4H88C120N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4180]
_cell_length_b [11.0861]
_cell_length_c [25.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH22C30N2O3]
_chemical_formula_sum '[Sn4 H88 C120 N8 O12]'
_cell_volume [2525.5138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1019 0.2411 0.5791 1.0
H H1 4 0.0095 0.0025 0.7046 1.0
H H2 4 0.0100 0.1427 0.2347 1.0
H H3 4 0.0834 0.6676 0.7608 1.0
H H4 4 0.1268 0.7154 0.3616 1.0
H H5 4 0.1540 0.0775 0.9292 1.0
H H6 4 0.1779 0.6821 0.5217 1.0
H H7 4 0.1807 0.6198 0.6925 1.0
H H8 4 0.2152 0.6911 0.0985 1.0
H H9 4 0.2450 0.5221 0.0050 1.0
H H10 4 0.2504 0.1352 0.8636 1.0
H H11 4 0.2588 0.0132 0.0929 1.0
H H12 4 0.3573 0.2013 0.6921 1.0
H H13 4 0.3599 0.5637 0.9545 1.0
H H14 4 0.3692 0.2137 0.3220 1.0
H H15 4 0.3723 0.6555 0.3796 1.0
H H16 4 0.3911 0.5020 0.2674 1.0
H H17 4 0.4275 0.6339 0.5396 1.0
H H18 4 0.4386 0.6950 0.2484 1.0
H H19 4 0.4564 0.5907 0.6541 1.0
H H20 4 0.4590 0.6144 0.8878 1.0
H H21 4 0.4654 0.0242 0.3210 1.0
H H22 4 0.4764 0.1179 0.0314 1.0
C C23 4 0.0335 0.6609 0.2386 1.0
C C24 4 0.0446 0.5749 0.2020 1.0
C C25 4 0.0874 0.7261 0.7353 1.0
C C26 4 0.1065 0.5991 0.1611 1.0
C C27 4 0.1183 0.5016 0.1244 1.0
C C28 4 0.1244 0.7058 0.4397 1.0
C C29 4 0.1471 0.6978 0.6950 1.0
C C30 4 0.1578 0.7151 0.1578 1.0
C C31 4 0.1798 0.2375 0.9705 1.0
C C32 4 0.1862 0.6974 0.3977 1.0
C C33 4 0.1890 0.1560 0.9294 1.0
C C34 4 0.2160 0.0562 0.5097 1.0
C C35 4 0.2167 0.6793 0.4929 1.0
C C36 4 0.2317 0.1439 0.4712 1.0
C C37 4 0.2477 0.1903 0.8906 1.0
C C38 4 0.2859 0.1669 0.1356 1.0
C C39 4 0.2990 0.1071 0.4300 1.0
C C40 4 0.3054 0.1924 0.3898 1.0
C C41 4 0.3183 0.0509 0.1252 1.0
C C42 4 0.3339 0.6629 0.4084 1.0
C C43 4 0.3602 0.5067 0.9279 1.0
C C44 4 0.3657 0.6486 0.5035 1.0
C C45 4 0.3673 0.1582 0.3489 1.0
C C46 4 0.3772 0.2203 0.1836 1.0
C C47 4 0.4203 0.5373 0.8881 1.0
C C48 4 0.4234 0.6398 0.4612 1.0
C C49 4 0.4244 0.0453 0.3481 1.0
C C50 4 0.4376 0.5113 0.6616 1.0
C C51 4 0.4723 0.5435 0.2916 1.0
C C52 4 0.4994 0.1576 0.2197 1.0
N N53 4 0.1604 0.5282 0.0819 1.0
N N54 4 0.1657 0.0736 0.5506 1.0
O O55 4 0.0865 0.1067 0.6358 1.0
O O56 4 0.1185 0.1952 0.0059 1.0
O O57 4 0.2191 0.7480 0.1194 1.0
]
|
[0.227,0.244,0.178,0.21,0.206,0.383,0.329,0.497,0.261,0.185,0.13,0.161,0.081,0.472,0.385,0.104,0.534,0.262,0.263,0.425,1.0,0.552,0.41,0.36,0.305,0.303,0.302,0.279,0.262,0.253,0.25,0.239,0.233,0.227,0.218,0.218,0.208,0.207,0.204,0.187]
|
COD
|
2219538
|
C37H34ClN3O6
|
data_[H136C148N12Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1723]
_cell_length_b [18.0452]
_cell_length_c [20.1797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C37N3ClO6]
_chemical_formula_sum '[H136 C148 N12 Cl4 O24]'
_cell_volume [3212.3512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0123 0.6589 0.0050 1.0
H H1 4 0.0369 0.6584 0.8089 1.0
H H2 4 0.0480 0.6791 0.5367 1.0
H H3 4 0.0625 0.1456 0.1177 1.0
H H4 4 0.0856 0.0714 0.5772 1.0
H H5 4 0.0874 0.5079 0.2621 1.0
H H6 4 0.0934 0.5771 0.8043 1.0
H H7 4 0.1050 0.6593 0.1546 1.0
H H8 4 0.1072 0.1073 0.2302 1.0
H H9 4 0.1448 0.7163 0.4325 1.0
H H10 4 0.1532 0.2176 0.9246 1.0
H H11 4 0.1716 0.5077 0.4869 1.0
H H12 4 0.1745 0.2322 0.7690 1.0
H H13 4 0.1781 0.5412 0.1409 1.0
H H14 4 0.1802 0.5074 0.3740 1.0
H H15 4 0.2290 0.5770 0.7153 1.0
H H16 4 0.2348 0.6066 0.6053 1.0
H H17 4 0.2676 0.7118 0.2579 1.0
H H18 4 0.2717 0.2395 0.0886 1.0
H H19 4 0.2936 0.2091 0.8377 1.0
H H20 4 0.2941 0.1533 0.5387 1.0
H H21 4 0.3087 0.7494 0.3703 1.0
H H22 4 0.3232 0.5457 0.3070 1.0
H H23 4 0.3296 0.0094 0.4453 1.0
H H24 4 0.4194 0.2109 0.5348 1.0
H H25 4 0.4274 0.5787 0.0283 1.0
H H26 4 0.4314 0.2472 0.6403 1.0
H H27 4 0.4461 0.7290 0.1399 1.0
H H28 4 0.4584 0.1456 0.5880 1.0
H H29 4 0.4677 0.0778 0.8132 1.0
H H30 4 0.4733 0.6455 0.1256 1.0
H H31 4 0.4769 0.6366 0.5780 1.0
H H32 4 0.4824 0.7061 0.0712 1.0
H H33 4 0.4859 0.6365 0.4652 1.0
C C34 4 0.0047 0.6588 0.3572 1.0
C C35 4 0.0174 0.6131 0.7820 1.0
C C36 4 0.0181 0.5726 0.9440 1.0
C C37 4 0.0215 0.1354 0.2102 1.0
C C38 4 0.0323 0.6286 0.7116 1.0
C C39 4 0.0431 0.6659 0.5806 1.0
C C40 4 0.0578 0.6249 0.1801 1.0
C C41 4 0.0765 0.1890 0.8963 1.0
C C42 4 0.0767 0.6249 0.9929 1.0
C C43 4 0.0778 0.6532 0.2517 1.0
C C44 4 0.0829 0.1700 0.8310 1.0
C C45 4 0.0986 0.1026 0.3647 1.0
C C46 4 0.1044 0.5431 0.1680 1.0
C C47 4 0.1121 0.5215 0.9260 1.0
C C48 4 0.1275 0.7009 0.3871 1.0
C C49 4 0.1514 0.6051 0.6873 1.0
C C50 4 0.1516 0.0055 0.7323 1.0
C C51 4 0.1554 0.6233 0.6218 1.0
C C52 4 0.2005 0.6974 0.2827 1.0
C C53 4 0.2082 0.1916 0.8011 1.0
C C54 4 0.2247 0.7202 0.3500 1.0
C C55 4 0.2301 0.6278 0.0248 1.0
C C56 4 0.2421 0.0217 0.9737 1.0
C C57 4 0.2475 0.0221 0.9061 1.0
C C58 4 0.2612 0.1266 0.7630 1.0
C C59 4 0.2650 0.5245 0.9574 1.0
C C60 4 0.3161 0.5054 0.2738 1.0
C C61 4 0.3238 0.5774 0.0070 1.0
C C62 4 0.3411 0.0651 0.0212 1.0
C C63 4 0.3417 0.2226 0.6122 1.0
C C64 4 0.3510 0.0655 0.8849 1.0
C C65 4 0.3538 0.1649 0.7205 1.0
C C66 4 0.3617 0.0679 0.8117 1.0
C C67 4 0.3812 0.1800 0.5650 1.0
C C68 4 0.4318 0.6916 0.1050 1.0
C C69 4 0.4462 0.1077 0.0022 1.0
C C70 4 0.4511 0.1077 0.9346 1.0
N N71 4 0.0522 0.0326 0.3751 1.0
N N72 4 0.1336 0.0848 0.7186 1.0
N N73 4 0.4182 0.5207 0.2287 1.0
Cl Cl74 4 0.3368 0.0652 0.1064 1.0
O O75 4 0.2194 0.1329 0.3865 1.0
O O76 4 0.2713 0.1804 0.6569 1.0
O O77 4 0.2749 0.6827 0.0728 1.0
O O78 4 0.4341 0.0251 0.6882 1.0
O O79 4 0.4763 0.5807 0.2347 1.0
O O80 4 0.4824 0.1853 0.7444 1.0
]
|
[0.306,0.219,0.122,0.245,0.212,0.278,0.231,0.219,0.339,0.218,0.343,0.23,0.231,0.31,0.196,0.308,0.314,0.271,0.294,0.344,1.0,0.604,0.521,0.394,0.348,0.304,0.286,0.26,0.241,0.235,0.211,0.198,0.193,0.189,0.178,0.175,0.175,0.174,0.167,0.163]
|
COD
|
2238520
|
C10H4Cl2O3
|
data_[H16C40Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2880]
_cell_length_b [8.3250]
_cell_length_c [13.7060]
_cell_angle_alpha [96.5500]
_cell_angle_beta [92.2300]
_cell_angle_gamma [101.9800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C10Cl2O3]
_chemical_formula_sum '[H16 C40 Cl8 O12]'
_cell_volume [917.1380]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0067 0.2698 0.8507 1.0
H H1 2 0.1055 0.8880 0.5869 1.0
H H2 2 0.1440 0.3536 0.3196 1.0
H H3 2 0.2484 0.9594 0.0555 1.0
H H4 2 0.3024 0.5769 0.5440 1.0
H H5 2 0.3245 0.5651 0.0611 1.0
H H6 2 0.4096 0.1994 0.7988 1.0
H H7 2 0.4491 0.1499 0.2811 1.0
C C8 2 0.0980 0.3601 0.8679 1.0
C C9 2 0.1618 0.4044 0.9656 1.0
C C10 2 0.1710 0.4503 0.7974 1.0
C C11 2 0.1768 0.4034 0.3852 1.0
C C12 2 0.1984 0.9766 0.6042 1.0
C C13 2 0.2474 0.0346 0.7039 1.0
C C14 2 0.2873 0.0505 0.5326 1.0
C C15 2 0.2874 0.5362 0.9937 1.0
C C16 2 0.2954 0.9974 0.1204 1.0
C C17 2 0.3055 0.5829 0.8230 1.0
C C18 2 0.3130 0.5479 0.4003 1.0
C C19 2 0.3630 0.6197 0.4918 1.0
C C20 2 0.3630 0.6305 0.9216 1.0
C C21 2 0.3784 0.1639 0.7311 1.0
C C22 2 0.3958 0.6127 0.3161 1.0
C C23 2 0.4208 0.1830 0.5589 1.0
C C24 2 0.4342 0.1454 0.1358 1.0
C C25 2 0.4667 0.2443 0.6586 1.0
C C26 2 0.4977 0.7745 0.9480 1.0
C C27 2 0.4980 0.2042 0.2288 1.0
Cl Cl28 2 0.0716 0.2820 0.0521 1.0
Cl Cl29 2 0.1003 0.3982 0.6747 1.0
Cl Cl30 2 0.1346 0.9363 0.7922 1.0
Cl Cl31 2 0.2335 0.9816 0.4099 1.0
O O32 2 0.1021 0.3424 0.4522 1.0
O O33 2 0.2398 0.9233 0.1869 1.0
O O34 2 0.3559 0.5491 0.2305 1.0
O O35 2 0.3745 0.6661 0.7479 1.0
O O36 2 0.4506 0.1743 0.9664 1.0
O O37 2 0.4940 0.7493 0.5162 1.0
]
|
[0.307,0.634,0.457,0.47,0.78,0.307,0.312,0.415,0.635,0.371,0.415,0.798,0.319,0.447,0.895,0.883,0.503,0.522,0.243,0.643,1.0,0.152,0.116,0.102,0.097,0.092,0.092,0.091,0.085,0.083,0.077,0.073,0.072,0.072,0.071,0.065,0.063,0.058,0.057,0.056]
|
COD
|
2016513
|
C50H30BF30N5Pd
|
data_[B4H120Pd4C200N20F119.988]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9194]
_cell_length_b [18.0256]
_cell_length_c [28.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B4H120Pd4C200N20F119.988]
_chemical_formula_sum '[B4 H120 Pd4 C200 N20 F119.988]'
_cell_volume [5308.2255]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4607 0.2106 0.3776 1.0
H H1 4 0.0113 0.0393 0.0561 0.135
H H2 4 0.0211 0.1674 0.7701 1.0
H H3 4 0.0261 0.2453 0.2808 1.0
H H4 4 0.0462 0.5069 0.4014 0.135
H H5 4 0.0591 0.6085 0.0374 1.0
H H6 4 0.0960 0.1656 0.6491 0.135
H H7 4 0.1048 0.2203 0.7456 1.0
Pd Pd8 4 0.1284 0.7319 0.8048 1.0
H H9 4 0.1314 0.6646 0.6659 0.865
H H10 4 0.1347 0.5541 0.4461 0.135
H H11 4 0.1472 0.7422 0.6946 0.865
H H12 4 0.1509 0.1615 0.0893 1.0
H H13 4 0.1613 0.1637 0.5013 1.0
H H14 4 0.1951 0.6190 0.3219 1.0
H H15 4 0.2021 0.2020 0.6268 0.135
H H16 4 0.2106 0.2119 0.6843 0.135
H H17 4 0.2202 0.5705 0.3715 1.0
H H18 4 0.2489 0.7176 0.6660 0.865
H H19 4 0.2529 0.1124 0.3392 1.0
H H20 4 0.2623 0.6114 0.8655 1.0
H H21 4 0.2681 0.0808 0.1976 1.0
H H22 4 0.2820 0.2021 0.9073 1.0
H H23 4 0.3032 0.1901 0.8147 1.0
H H24 4 0.3593 0.6772 0.5810 1.0
H H25 4 0.3628 0.6258 0.1578 1.0
H H26 4 0.3793 0.7132 0.0273 1.0
H H27 4 0.4112 0.5931 0.8784 1.0
H H28 4 0.4128 0.6022 0.7108 1.0
H H29 4 0.4131 0.0784 0.6644 0.865
H H30 4 0.4153 0.6051 0.4353 1.0
H H31 4 0.4277 0.0917 0.4359 1.0
H H32 4 0.4321 0.1962 0.0304 1.0
H H33 4 0.4351 0.0270 0.7125 0.865
H H34 4 0.4574 0.1835 0.5630 1.0
H H35 4 0.4703 0.5101 0.3527 1.0
H H36 4 0.4858 0.7219 0.2119 1.0
H H37 4 0.4931 0.5086 0.8288 0.865
C C38 4 0.0112 0.6182 0.3947 1.0
C C39 4 0.0262 0.2166 0.7559 1.0
C C40 4 0.0483 0.5486 0.4240 1.0
C C41 4 0.0745 0.2221 0.1391 1.0
C C42 4 0.0877 0.1658 0.1066 1.0
C C43 4 0.1247 0.1990 0.9628 1.0
C C44 4 0.1283 0.0418 0.2580 1.0
C C45 4 0.1309 0.5699 0.1321 1.0
C C46 4 0.1435 0.6250 0.0524 1.0
C C47 4 0.1526 0.2083 0.6509 1.0
C C48 4 0.1531 0.6787 0.9713 1.0
C C49 4 0.1929 0.7000 0.6856 1.0
C C50 4 0.1999 0.6209 0.3576 1.0
C C51 4 0.2023 0.6115 0.1021 1.0
C C52 4 0.2091 0.2396 0.4552 1.0
C C53 4 0.2116 0.6635 0.0252 1.0
C C54 4 0.2131 0.1722 0.4796 1.0
C C55 4 0.2444 0.0905 0.2671 1.0
C C56 4 0.2611 0.0496 0.7920 1.0
C C57 4 0.2701 0.6632 0.7313 1.0
C C58 4 0.2867 0.2485 0.9237 1.0
C C59 4 0.2922 0.1234 0.3137 1.0
C C60 4 0.2949 0.1176 0.4715 1.0
C C61 4 0.2992 0.1042 0.2289 1.0
C C62 4 0.2997 0.0448 0.4979 1.0
C C63 4 0.3033 0.6740 0.3836 1.0
C C64 4 0.3161 0.5326 0.5841 1.0
C C65 4 0.3253 0.6362 0.1237 1.0
C C66 4 0.3350 0.6877 0.0471 1.0
C C67 4 0.3448 0.6287 0.8613 1.0
C C68 4 0.3709 0.1979 0.4152 1.0
C C69 4 0.3720 0.0852 0.8284 1.0
C C70 4 0.3723 0.1300 0.4404 1.0
C C71 4 0.3724 0.1621 0.8345 1.0
C C72 4 0.3749 0.7044 0.8847 1.0
C C73 4 0.3760 0.6168 0.7364 1.0
C C74 4 0.3962 0.1720 0.3237 1.0
C C75 4 0.3969 0.6758 0.0976 1.0
C C76 4 0.4009 0.1533 0.2377 1.0
C C77 4 0.4065 0.6542 0.4227 1.0
C C78 4 0.4160 0.5965 0.7851 1.0
C C79 4 0.4284 0.5781 0.6109 1.0
C C80 4 0.4289 0.6546 0.6044 1.0
C C81 4 0.4465 0.1872 0.2836 1.0
C C82 4 0.4650 0.1709 0.1982 1.0
C C83 4 0.4710 0.1996 0.8686 1.0
C C84 4 0.4711 0.0423 0.8561 1.0
C C85 4 0.4755 0.0485 0.6885 1.0
C C86 4 0.4812 0.7207 0.9236 1.0
C C87 4 0.4963 0.7081 0.4428 1.0
N N88 4 0.0246 0.7090 0.3426 1.0
N N89 4 0.0770 0.6447 0.3639 1.0
N N90 4 0.2466 0.6707 0.7757 1.0
N N91 4 0.2885 0.7433 0.3655 1.0
N N92 4 0.3378 0.6299 0.8085 1.0
F F93 4 0.0292 0.1874 0.9207 0.333
F F94 4 0.0350 0.2211 0.9844 0.523
F F95 4 0.0641 0.1645 0.9203 0.523
F F96 4 0.0679 0.2141 0.9987 0.333
F F97 4 0.0793 0.6672 0.6708 0.135
F F98 4 0.1686 0.7305 0.1942 0.135
F F99 4 0.1853 0.1339 0.9739 0.333
F F100 4 0.1925 0.1453 0.9927 0.523
F F101 4 0.2278 0.5702 0.5510 0.54
F F102 4 0.2444 0.6970 0.6494 0.135
F F103 4 0.2560 0.5058 0.6185 0.54
F F104 4 0.3461 0.0283 0.0630 0.54
F F105 4 0.3880 0.0902 0.6594 0.135
F F106 4 0.4284 0.0158 0.7209 0.135
F F107 4 0.4860 0.0007 0.3381 0.135
F F108 4 0.0060 0.2223 0.9603 0.143
F F109 4 0.0080 0.5887 0.1215 0.42
F F110 4 0.0088 0.5577 0.1095 0.288
F F111 4 0.0179 0.0412 0.0443 0.865
F F112 4 0.0218 0.0815 0.2514 1.0
F F113 4 0.0284 0.6643 0.9565 1.0
F F114 4 0.0341 0.0106 0.8946 0.865
F F115 4 0.0393 0.6151 0.1414 0.292
F F116 4 0.0643 0.5122 0.1067 0.292
F F117 4 0.0811 0.1487 0.6524 0.865
F F118 4 0.1122 0.5003 0.7175 1.0
F F119 4 0.1143 0.1433 0.9301 0.143
F F120 4 0.1327 0.5043 0.7954 1.0
F F121 4 0.1345 0.0042 0.6225 0.42
F F122 4 0.1368 0.6066 0.1752 0.288
F F123 4 0.1580 0.0470 0.8095 1.0
F F124 4 0.1681 0.7500 0.4596 1.0
F F125 4 0.1711 0.1684 0.0084 0.143
F F126 4 0.1737 0.5504 0.4494 0.865
F F127 4 0.1820 0.5771 0.1812 0.42
F F128 4 0.1830 0.0208 0.4970 1.0
F F129 4 0.1850 0.5031 0.1469 0.288
F F130 4 0.2010 0.5447 0.1753 0.292
F F131 4 0.2064 0.6381 0.9422 1.0
F F132 4 0.2126 0.1979 0.6164 0.865
F F133 4 0.2147 0.5738 0.5605 0.383
F F134 4 0.2189 0.5407 0.6053 0.077
F F135 4 0.2265 0.0859 0.7489 1.0
F F136 4 0.2406 0.2124 0.6948 0.865
F F137 4 0.2692 0.5543 0.5365 0.077
F F138 4 0.2792 0.0199 0.1100 0.383
F F139 4 0.2853 0.5205 0.2815 1.0
F F140 4 0.3400 0.0403 0.0840 0.077
F F141 4 0.3495 0.0041 0.0460 0.383
F F142 4 0.3546 0.5092 0.9788 1.0
F F143 4 0.3661 0.0491 0.5456 1.0
F F144 4 0.4007 0.1454 0.1537 1.0
F F145 4 0.4195 0.6422 0.2923 1.0
F F146 4 0.4797 0.2432 0.1924 1.0
]
|
[0.237,0.255,0.247,0.262,0.397,0.307,0.563,0.253,0.383,0.404,0.349,0.214,0.156,0.204,0.332,0.245,0.212,0.613,0.544,0.396,1.0,0.799,0.788,0.717,0.708,0.671,0.649,0.631,0.571,0.558,0.521,0.512,0.491,0.459,0.449,0.444,0.399,0.398,0.39,0.389]
|
COD
|
2243833
|
C26H28N2O
|
data_[H112C104N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3057]
_cell_length_b [9.6392]
_cell_length_c [17.8534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C26N2O]
_chemical_formula_sum '[H112 C104 N8 O4]'
_cell_volume [2125.8455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0113 0.0765 0.7746 1.0
H H1 4 0.0297 0.5303 0.3997 1.0
H H2 4 0.0680 0.1881 0.7443 1.0
H H3 4 0.0761 0.6348 0.9713 1.0
H H4 4 0.0844 0.2087 0.1068 1.0
H H5 4 0.1585 0.5305 0.2328 1.0
H H6 4 0.1940 0.7389 0.9331 1.0
H H7 4 0.1963 0.7476 0.1337 1.0
H H8 4 0.1963 0.1490 0.5773 1.0
H H9 4 0.2032 0.1114 0.3097 1.0
H H10 4 0.2284 0.1266 0.9655 1.0
H H11 4 0.2352 0.1602 0.6787 1.0
H H12 4 0.2554 0.6187 0.8530 1.0
H H13 4 0.3114 0.5760 0.6420 1.0
H H14 4 0.3190 0.6569 0.3001 1.0
H H15 4 0.3363 0.0808 0.5349 1.0
H H16 4 0.3414 0.5073 0.1600 1.0
H H17 4 0.3665 0.2022 0.3157 1.0
H H18 4 0.3873 0.5032 0.5323 1.0
H H19 4 0.4104 0.1993 0.4177 1.0
H H20 4 0.4120 0.6613 0.0556 1.0
H H21 4 0.4135 0.2057 0.5911 1.0
H H22 4 0.4162 0.1199 0.7150 1.0
H H23 4 0.4339 0.6440 0.4502 1.0
H H24 4 0.4462 0.5423 0.8244 1.0
H H25 4 0.4463 0.1785 0.8769 1.0
H H26 4 0.4569 0.6623 0.1578 1.0
H H27 4 0.4786 0.5403 0.9241 1.0
C C28 4 0.0045 0.7465 0.6145 1.0
C C29 4 0.0402 0.0085 0.1096 1.0
C C30 4 0.0680 0.0506 0.4114 1.0
C C31 4 0.0725 0.1424 0.7956 1.0
C C32 4 0.0726 0.6290 0.6191 1.0
C C33 4 0.1009 0.5856 0.9385 1.0
C C34 4 0.1072 0.1218 0.3646 1.0
C C35 4 0.1079 0.1150 0.1135 1.0
C C36 4 0.1707 0.6461 0.9158 1.0
C C37 4 0.1740 0.6586 0.6296 1.0
C C38 4 0.1773 0.0617 0.8422 1.0
C C39 4 0.1774 0.0619 0.3417 1.0
C C40 4 0.2052 0.5239 0.2938 1.0
C C41 4 0.2080 0.5736 0.8679 1.0
C C42 4 0.2095 0.0840 0.1272 1.0
C C43 4 0.2423 0.5542 0.6342 1.0
C C44 4 0.2463 0.0687 0.9315 1.0
C C45 4 0.2571 0.1762 0.6349 1.0
C C46 4 0.3004 0.5995 0.3338 1.0
C C47 4 0.3410 0.5082 0.4712 1.0
C C48 4 0.3571 0.0918 0.6569 1.0
C C49 4 0.3687 0.5920 0.4228 1.0
C C50 4 0.3957 0.1071 0.5933 1.0
C C51 4 0.4285 0.2226 0.3731 1.0
C C52 4 0.4751 0.6376 0.1128 1.0
C C53 4 0.4954 0.0177 0.6164 1.0
N N54 4 0.0018 0.6350 0.0765 1.0
N N55 4 0.0602 0.2477 0.8487 1.0
O O56 4 0.2838 0.1801 0.1344 1.0
]
|
[0.256,0.233,0.306,0.356,0.338,0.307,0.33,0.217,0.357,0.411,0.33,0.567,0.249,0.145,0.271,0.307,0.565,0.668,0.414,0.293,1.0,0.264,0.234,0.189,0.18,0.138,0.124,0.111,0.098,0.088,0.078,0.077,0.076,0.073,0.073,0.066,0.065,0.063,0.057,0.055]
|
COD
|
2206129
|
C28H22ClNO3
|
data_[H88C112N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2023]
_cell_length_b [11.7111]
_cell_length_c [25.4650]
_cell_angle_alpha [102.1020]
_cell_angle_beta [90.0140]
_cell_angle_gamma [103.9490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C28NClO3]
_chemical_formula_sum '[H88 C112 N4 Cl4 O12]'
_cell_volume [2317.8958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0106 0.1387 0.2566 1.0
H H1 2 0.0127 0.9711 0.5557 1.0
H H2 2 0.0160 0.1892 0.0360 1.0
H H3 2 0.0262 0.2820 0.9644 1.0
H H4 2 0.0658 0.6157 0.8030 1.0
H H5 2 0.0734 0.9217 0.6583 1.0
H H6 2 0.0771 0.7774 0.8704 1.0
H H7 2 0.0870 0.3629 0.2281 1.0
H H8 2 0.1358 0.7175 0.7252 1.0
H H9 2 0.1436 0.9282 0.3542 1.0
H H10 2 0.1528 0.0874 0.0853 1.0
H H11 2 0.1551 0.6713 0.4630 1.0
H H12 2 0.1664 0.9385 0.7700 1.0
H H13 2 0.1762 0.8241 0.5641 1.0
H H14 2 0.1843 0.3203 0.8189 1.0
H H15 2 0.1910 0.1855 0.4962 1.0
H H16 2 0.1973 0.7531 0.3176 1.0
H H17 2 0.2118 0.7229 0.1495 1.0
H H18 2 0.2140 0.4870 0.4267 1.0
H H19 2 0.2281 0.1264 0.3366 1.0
H H20 2 0.2352 0.9499 0.0325 1.0
H H21 2 0.2532 0.7728 0.7782 1.0
H H22 2 0.2603 0.8248 0.6199 1.0
H H23 2 0.2606 0.5700 0.2830 1.0
H H24 2 0.2632 0.4375 0.3374 1.0
H H25 2 0.2636 0.1254 0.9211 1.0
H H26 2 0.2673 0.3108 0.1601 1.0
H H27 2 0.2911 0.1011 0.5677 1.0
H H28 2 0.3096 0.7785 0.9878 1.0
H H29 2 0.3317 0.9496 0.8783 1.0
H H30 2 0.3459 0.5175 0.8388 1.0
H H31 2 0.3607 0.4711 0.1185 1.0
H H32 2 0.3721 0.5650 0.0468 1.0
H H33 2 0.3900 0.5197 0.6819 1.0
H H34 2 0.4145 0.9446 0.5492 1.0
H H35 2 0.4248 0.7051 0.2054 1.0
H H36 2 0.4262 0.1324 0.7321 1.0
H H37 2 0.4378 0.3360 0.5072 1.0
H H38 2 0.4408 0.2593 0.9886 1.0
H H39 2 0.4446 0.1514 0.6107 1.0
H H40 2 0.4467 0.6152 0.7717 1.0
H H41 2 0.4734 0.2777 0.3475 1.0
H H42 2 0.4758 0.9448 0.7247 1.0
H H43 2 0.4820 0.9658 0.6093 1.0
C C44 2 0.0118 0.2339 0.1573 1.0
C C45 2 0.0171 0.6764 0.7932 1.0
C C46 2 0.0280 0.0352 0.4086 1.0
C C47 2 0.0576 0.9127 0.3803 1.0
C C48 2 0.0752 0.8688 0.7711 1.0
C C49 2 0.0886 0.2648 0.0384 1.0
C C50 2 0.0933 0.1792 0.7137 1.0
C C51 2 0.0939 0.3200 0.9954 1.0
C C52 2 0.1118 0.1557 0.6523 1.0
C C53 2 0.1131 0.9382 0.1511 1.0
C C54 2 0.1171 0.9515 0.6266 1.0
C C55 2 0.1213 0.8458 0.4178 1.0
C C56 2 0.1391 0.7554 0.7631 1.0
C C57 2 0.1460 0.0769 0.1664 1.0
C C58 2 0.1677 0.7308 0.3936 1.0
C C59 2 0.1744 0.6512 0.4266 1.0
C C60 2 0.1836 0.2592 0.1323 1.0
C C61 2 0.1847 0.1377 0.4153 1.0
C C62 2 0.1891 0.3193 0.0852 1.0
C C63 2 0.1946 0.3019 0.7375 1.0
C C64 2 0.2003 0.7001 0.3399 1.0
C C65 2 0.2004 0.4320 0.9991 1.0
C C66 2 0.2007 0.2811 0.6433 1.0
C C67 2 0.2105 0.5408 0.4048 1.0
C C68 2 0.2193 0.1334 0.1182 1.0
C C69 2 0.2260 0.3594 0.7917 1.0
C C70 2 0.2314 0.8752 0.5975 1.0
C C71 2 0.2377 0.5900 0.3191 1.0
C C72 2 0.2405 0.5116 0.3516 1.0
C C73 2 0.2430 0.9025 0.1799 1.0
C C74 2 0.2482 0.2028 0.4662 1.0
C C75 2 0.2547 0.3612 0.6970 1.0
C C76 2 0.2704 0.1678 0.3711 1.0
C C77 2 0.2734 0.7892 0.1744 1.0
C C78 2 0.2796 0.1105 0.2138 1.0
C C79 2 0.2934 0.4322 0.0874 1.0
C C80 2 0.3005 0.4891 0.0447 1.0
C C81 2 0.3217 0.4769 0.8031 1.0
C C82 2 0.3367 0.0014 0.2166 1.0
C C83 2 0.3374 0.9359 0.0416 1.0
C C84 2 0.3448 0.0866 0.5988 1.0
C C85 2 0.3498 0.4797 0.7090 1.0
C C86 2 0.3637 0.1093 0.9308 1.0
C C87 2 0.3811 0.8327 0.0151 1.0
C C88 2 0.3825 0.5360 0.7625 1.0
C C89 2 0.3869 0.9650 0.5865 1.0
C C90 2 0.3957 0.2932 0.4729 1.0
C C91 2 0.4003 0.7796 0.2081 1.0
C C92 2 0.4034 0.1332 0.1099 1.0
C C93 2 0.4051 0.0046 0.9049 1.0
C C94 2 0.4171 0.2582 0.3773 1.0
C C95 2 0.4432 0.0185 0.0814 1.0
C C96 2 0.4621 0.9892 0.2503 1.0
C C97 2 0.4700 0.1896 0.9709 1.0
C C98 2 0.4786 0.3189 0.4285 1.0
C C99 2 0.4912 0.8777 0.2456 1.0
N N100 2 0.0047 0.8797 0.8244 1.0
N N101 2 0.2269 0.0745 0.6428 1.0
Cl Cl102 2 0.2079 0.5013 0.9446 1.0
Cl Cl103 2 0.3333 0.5695 0.5639 1.0
O O104 2 0.0015 0.8716 0.1209 1.0
O O105 2 0.0101 0.1076 0.7372 1.0
O O106 2 0.1342 0.8846 0.4661 1.0
O O107 2 0.2220 0.3080 0.6003 1.0
O O108 2 0.3265 0.2091 0.2432 1.0
O O109 2 0.4860 0.7783 0.8718 1.0
]
|
[0.197,0.304,0.244,0.287,0.282,0.198,0.191,0.164,0.35,0.131,0.241,0.226,0.179,0.273,0.242,0.284,0.175,0.135,0.271,0.306,1.0,0.984,0.965,0.9,0.862,0.792,0.746,0.74,0.649,0.645,0.644,0.629,0.623,0.619,0.56,0.554,0.543,0.534,0.512,0.512]
|
COD
|
2216043
|
C18H15N3O
|
data_[H120C144N24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [18.2920]
_cell_length_b [19.9660]
_cell_length_c [7.8479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H15C18N3O]
_chemical_formula_sum '[H120 C144 N24 O8]'
_cell_volume [2866.1949]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0220 0.1251 0.2156 1.0
H H1 8 0.0271 0.6977 0.6630 1.0
H H2 8 0.0357 0.0364 0.7682 1.0
H H3 8 0.0369 0.2203 0.4884 1.0
H H4 8 0.0834 0.6799 0.2494 1.0
H H5 8 0.1360 0.5203 0.5425 1.0
H H6 8 0.1454 0.1239 0.3625 1.0
H H7 8 0.1543 0.0814 0.8330 1.0
H H8 8 0.1590 0.2374 0.5639 1.0
H H9 8 0.1614 0.5668 0.0271 1.0
H H10 8 0.1719 0.7440 0.3900 1.0
H H11 8 0.2180 0.1640 0.9840 1.0
H H12 8 0.2235 0.5843 0.6838 1.0
H H13 8 0.2250 0.0425 0.5246 1.0
H H14 8 0.2422 0.6956 0.6073 1.0
C C15 8 0.0147 0.0789 0.2395 1.0
C C16 8 0.0225 0.1905 0.8678 1.0
C C17 8 0.0397 0.5833 0.8518 1.0
C C18 8 0.0574 0.1313 0.8235 1.0
C C19 8 0.0607 0.2392 0.9572 1.0
C C20 8 0.0730 0.0449 0.3283 1.0
C C21 8 0.0995 0.5950 0.3865 1.0
C C22 8 0.1114 0.6607 0.3388 1.0
C C23 8 0.1302 0.1216 0.8654 1.0
C C24 8 0.1333 0.2292 0.0016 1.0
C C25 8 0.1346 0.0780 0.3828 1.0
C C26 8 0.1426 0.5660 0.5131 1.0
C C27 8 0.1438 0.5272 0.9744 1.0
C C28 8 0.1642 0.6985 0.4214 1.0
C C29 8 0.1681 0.1707 0.9550 1.0
C C30 8 0.1791 0.0329 0.4736 1.0
C C31 8 0.1950 0.6038 0.5956 1.0
C C32 8 0.2060 0.6698 0.5504 1.0
N N33 8 0.0194 0.0771 0.7481 1.0
N N34 8 0.0457 0.5532 0.3103 1.0
N N35 8 0.0787 0.5218 0.8873 1.0
O O36 8 0.0630 0.6351 0.9129 1.0
]
|
[0.394,0.271,0.159,0.524,0.418,0.21,0.316,0.098,0.529,0.304,0.237,0.428,0.949,0.415,0.618,0.52,0.415,0.292,0.146,0.711,1.0,0.437,0.314,0.273,0.25,0.221,0.17,0.135,0.128,0.121,0.117,0.115,0.106,0.105,0.095,0.09,0.089,0.086,0.085,0.083]
|
COD
|
2008666
|
C20H20Cl2N4NiO10
|
data_[Ni4H80C80N16Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0030]
_cell_length_b [14.7440]
_cell_length_c [19.6078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C20N4(ClO5)2]
_chemical_formula_sum '[Ni4 H80 C80 N16 Cl8 O40]'
_cell_volume [2541.1496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.3705 0.6702 0.7678 1.0
H H1 4 0.0220 0.5354 0.9089 1.0
H H2 4 0.0645 0.7120 0.7680 1.0
H H3 4 0.0664 0.1606 0.6698 1.0
H H4 4 0.0708 0.0770 0.0773 1.0
H H5 4 0.1188 0.5278 0.6734 1.0
H H6 4 0.1650 0.7280 0.1650 1.0
H H7 4 0.2052 0.1669 0.2544 1.0
H H8 4 0.2062 0.5633 0.1125 1.0
H H9 4 0.2116 0.0711 0.0117 1.0
H H10 4 0.2310 0.6860 0.2220 1.0
H H11 4 0.2355 0.2475 0.3611 1.0
H H12 4 0.2448 0.0344 0.4272 1.0
H H13 4 0.3157 0.6430 0.0516 1.0
H H14 4 0.3258 0.0636 0.6837 1.0
H H15 4 0.3635 0.1967 0.2017 1.0
H H16 4 0.3965 0.5372 0.5450 1.0
H H17 4 0.4270 0.7100 0.3730 1.0
H H18 4 0.4314 0.1495 0.9179 1.0
H H19 4 0.4566 0.0920 0.4396 1.0
H H20 4 0.4590 0.2420 0.6030 1.0
C C21 4 0.0221 0.6315 0.8376 1.0
C C22 4 0.0750 0.5579 0.8844 1.0
C C23 4 0.1020 0.6624 0.8011 1.0
C C24 4 0.1467 0.0338 0.0901 1.0
C C25 4 0.1778 0.5284 0.6484 1.0
C C26 4 0.2079 0.5164 0.8955 1.0
C C27 4 0.2306 0.0303 0.0515 1.0
C C28 4 0.2809 0.2107 0.2765 1.0
C C29 4 0.2847 0.5514 0.8590 1.0
C C30 4 0.2982 0.5443 0.1163 1.0
C C31 4 0.3000 0.2423 0.8400 1.0
C C32 4 0.3411 0.5332 0.5718 1.0
C C33 4 0.3625 0.5912 0.0800 1.0
C C34 4 0.3704 0.0319 0.6588 1.0
C C35 4 0.3720 0.5925 0.6328 1.0
C C36 4 0.3758 0.2291 0.2449 1.0
C C37 4 0.4145 0.1798 0.8729 1.0
C C38 4 0.4330 0.5151 0.8705 1.0
C C39 4 0.4942 0.6620 0.6615 1.0
C C40 4 0.4986 0.5612 0.0857 1.0
N N41 4 0.2316 0.6238 0.8115 1.0
N N42 4 0.2897 0.5895 0.6704 1.0
N N43 4 0.4852 0.2076 0.7750 1.0
N N44 4 0.4976 0.5617 0.8348 1.0
Cl Cl45 4 0.1267 0.2056 0.4928 1.0
Cl Cl46 4 0.1993 0.5618 0.3370 1.0
O O47 4 0.0504 0.1224 0.4750 1.0
O O48 4 0.0510 0.2302 0.9337 1.0
O O49 4 0.0590 0.6027 0.3046 1.0
O O50 4 0.1470 0.2376 0.5645 1.0
O O51 4 0.1876 0.0237 0.8655 1.0
O O52 4 0.2234 0.7247 0.2052 1.0
O O53 4 0.2493 0.5548 0.2800 1.0
O O54 4 0.2773 0.1907 0.5014 1.0
O O55 4 0.3075 0.6161 0.3980 1.0
O O56 4 0.4753 0.7398 0.3613 1.0
]
|
[0.266,0.195,0.23,0.206,0.201,0.319,0.25,0.114,0.352,0.35,0.241,0.133,0.366,0.218,0.166,0.528,0.426,0.236,0.328,0.268,1.0,0.897,0.855,0.611,0.556,0.487,0.437,0.347,0.345,0.344,0.322,0.319,0.314,0.281,0.27,0.267,0.26,0.25,0.24,0.239]
|
COD
|
2212974
|
C4H10I2N2O2Zn
|
data_[Zn16H160C64I32N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6210]
_cell_length_b [22.7720]
_cell_length_c [14.3500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C4I2(NO)2]
_chemical_formula_sum '[Zn16 H160 C64 I32 N32 O32]'
_cell_volume [4726.2095]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0030 0.2822 0.5250 1.0
Zn Zn1 8 0.2150 0.0002 0.9391 1.0
H H2 8 0.0137 0.0788 0.3970 1.0
H H3 8 0.0167 0.8587 0.6251 1.0
H H4 8 0.0277 0.1084 0.6472 1.0
H H5 8 0.0599 0.4095 0.6380 1.0
H H6 8 0.0600 0.0502 0.7080 1.0
H H7 8 0.0692 0.3189 0.2225 1.0
H H8 8 0.1094 0.1892 0.7189 1.0
H H9 8 0.1282 0.4501 0.1209 1.0
H H10 8 0.1298 0.3152 0.8986 1.0
H H11 8 0.1379 0.8252 0.7881 1.0
H H12 8 0.1388 0.4294 0.7704 1.0
H H13 8 0.1434 0.3640 0.3180 1.0
H H14 8 0.1623 0.6097 0.2028 1.0
H H15 8 0.1648 0.3763 0.9161 1.0
H H16 8 0.1724 0.4406 0.2496 1.0
H H17 8 0.1729 0.3116 0.2778 1.0
H H18 8 0.1761 0.1920 0.8594 1.0
H H19 8 0.1778 0.1366 0.4022 1.0
H H20 8 0.2151 0.1765 0.7923 1.0
H H21 8 0.2219 0.1328 0.3386 1.0
C C22 8 0.1024 0.9088 0.7511 1.0
C C23 8 0.1033 0.3475 0.7559 1.0
C C24 8 0.1077 0.3767 0.1535 1.0
C C25 8 0.1172 0.3982 0.7134 1.0
C C26 8 0.1248 0.3395 0.2518 1.0
C C27 8 0.1471 0.1103 0.7958 1.0
C C28 8 0.1633 0.1722 0.7912 1.0
C C29 8 0.1652 0.8623 0.8262 1.0
I I30 8 0.1159 0.2514 0.4928 1.0
I I31 8 0.1164 0.2052 0.0242 1.0
I I32 8 0.1178 0.4717 0.4466 1.0
I I33 8 0.1516 0.0037 0.0531 1.0
N N34 8 0.0269 0.1053 0.1485 1.0
N N35 8 0.0696 0.0870 0.7071 1.0
N N36 8 0.1366 0.3462 0.8707 1.0
N N37 8 0.1394 0.4278 0.1771 1.0
O O38 8 0.0606 0.3575 0.0512 1.0
O O39 8 0.0632 0.6967 0.1932 1.0
O O40 8 0.1165 0.9613 0.7841 1.0
O O41 8 0.2085 0.0803 0.8831 1.0
]
|
[0.173,0.448,0.331,0.325,0.575,0.716,0.604,0.398,0.349,0.595,0.331,0.389,0.687,0.623,0.71,0.722,0.653,0.569,0.604,0.645,1.0,0.832,0.649,0.62,0.602,0.432,0.402,0.369,0.344,0.335,0.316,0.307,0.281,0.274,0.237,0.22,0.195,0.193,0.19,0.19]
|
COD
|
2235137
|
C15H17BrN2O
|
data_[H136C120Br8N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4880]
_cell_length_b [10.5020]
_cell_length_c [33.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C15BrN2O]
_chemical_formula_sum '[H136 C120 Br8 N16 O8]'
_cell_volume [2960.4812]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0227 0.1767 0.5030 1.0
H H1 8 0.0304 0.3525 0.8348 1.0
H H2 8 0.0354 0.1888 0.5838 1.0
H H3 8 0.0617 0.1246 0.1384 1.0
H H4 8 0.0916 0.3139 0.6068 1.0
H H5 8 0.0917 0.0737 0.3140 1.0
H H6 8 0.1113 0.4971 0.0356 1.0
H H7 8 0.1586 0.2856 0.7820 1.0
H H8 8 0.1599 0.4033 0.2830 1.0
H H9 8 0.1635 0.0199 0.1201 1.0
H H10 8 0.1993 0.1922 0.6109 1.0
H H11 8 0.2010 0.2286 0.0829 1.0
H H12 8 0.2111 0.2957 0.2585 1.0
H H13 8 0.2139 0.2144 0.0368 1.0
H H14 8 0.2248 0.3973 0.4851 1.0
H H15 8 0.2371 0.3990 0.9339 1.0
H H16 8 0.2421 0.0288 0.9014 1.0
C C17 8 0.0131 0.1802 0.6434 1.0
C C18 8 0.0231 0.1206 0.0541 1.0
C C19 8 0.0434 0.0572 0.4154 1.0
C C20 8 0.0440 0.2658 0.8308 1.0
C C21 8 0.0564 0.0431 0.1247 1.0
C C22 8 0.0667 0.1351 0.4825 1.0
C C23 8 0.0805 0.0132 0.8181 1.0
C C24 8 0.0919 0.2226 0.6081 1.0
C C25 8 0.1206 0.2262 0.7991 1.0
C C26 8 0.1411 0.0968 0.7928 1.0
C C27 8 0.1904 0.1707 0.0606 1.0
C C28 8 0.1975 0.0121 0.4220 1.0
C C29 8 0.2144 0.4719 0.5404 1.0
C C30 8 0.2175 0.0909 0.4897 1.0
C C31 8 0.2258 0.0428 0.7594 1.0
Br Br32 8 0.0168 0.3871 0.3497 1.0
N N33 8 0.0047 0.0534 0.8490 1.0
N N34 8 0.2074 0.3760 0.2633 1.0
O O35 8 0.2265 0.0725 0.2544 1.0
]
|
[0.335,0.366,0.349,0.452,0.298,0.314,0.337,0.729,0.519,0.306,0.621,0.301,0.508,0.552,0.259,0.549,0.725,0.409,0.458,0.328,1.0,0.605,0.355,0.235,0.226,0.218,0.208,0.203,0.195,0.189,0.174,0.173,0.163,0.16,0.147,0.147,0.143,0.136,0.133,0.125]
|
COD
|
2237887
|
C20H14CuN6S4
|
data_[Cu2H28C40S8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7598]
_cell_length_b [12.3811]
_cell_length_c [12.6572]
_cell_angle_alpha [77.6760]
_cell_angle_beta [72.7910]
_cell_angle_gamma [84.1220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH14C20(S2N3)2]
_chemical_formula_sum '[Cu2 H28 C40 S8 N12]'
_cell_volume [1133.8266]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.1185 0.7618 0.7973 1.0
H H1 2 0.1578 0.6712 0.3359 1.0
H H2 2 0.1753 0.1975 0.3341 1.0
H H3 2 0.1934 0.5488 0.4921 1.0
H H4 2 0.2276 0.6150 0.1657 1.0
H H5 2 0.2547 0.2506 0.2061 1.0
H H6 2 0.2774 0.0200 0.4056 1.0
H H7 2 0.2996 0.3717 0.4776 1.0
H H8 2 0.3305 0.0002 0.9396 1.0
H H9 2 0.3384 0.4378 0.1551 1.0
H H10 2 0.3717 0.1545 0.7995 1.0
H H11 2 0.4296 0.2404 0.3747 1.0
H H12 2 0.4333 0.8565 0.3759 1.0
H H13 2 0.4768 0.7162 0.7536 1.0
H H14 2 0.4885 0.8374 0.9057 1.0
C C15 2 0.0203 0.9974 0.1945 1.0
C C16 2 0.0786 0.0103 0.6963 1.0
C C17 2 0.0857 0.1115 0.6166 1.0
C C18 2 0.1186 0.9011 0.1573 1.0
C C19 2 0.2010 0.5992 0.3304 1.0
C C20 2 0.2212 0.5188 0.7719 1.0
C C21 2 0.2222 0.5267 0.4229 1.0
C C22 2 0.2303 0.5185 0.8776 1.0
C C23 2 0.2430 0.5663 0.2295 1.0
C C24 2 0.2715 0.4218 0.7236 1.0
C C25 2 0.2857 0.4217 0.4142 1.0
C C26 2 0.2858 0.2108 0.2732 1.0
C C27 2 0.2913 0.4206 0.9420 1.0
C C28 2 0.3078 0.4609 0.2238 1.0
C C29 2 0.3573 0.0154 0.3354 1.0
C C30 2 0.4079 0.2779 0.3040 1.0
C C31 2 0.4104 0.9971 0.8691 1.0
C C32 2 0.4339 0.0882 0.7862 1.0
C C33 2 0.4494 0.9182 0.3178 1.0
C C34 2 0.4956 0.0999 0.1511 1.0
S S35 2 0.0449 0.1185 0.0959 1.0
S S36 2 0.1538 0.6348 0.6875 1.0
S S37 2 0.1828 0.6346 0.9386 1.0
S S38 2 0.1976 0.8977 0.6431 1.0
N N39 2 0.0957 0.1908 0.5501 1.0
N N40 2 0.2014 0.8271 0.1268 1.0
N N41 2 0.3123 0.3474 0.6810 1.0
N N42 2 0.3283 0.3901 0.3150 1.0
N N43 2 0.3457 0.3456 0.9947 1.0
N N44 2 0.3814 0.1041 0.2522 1.0
]
|
[0.276,0.271,0.385,0.166,0.294,0.451,0.256,0.374,0.38,0.127,0.182,0.104,0.483,0.469,0.311,0.479,0.432,0.316,0.387,0.561,1.0,0.694,0.375,0.346,0.326,0.321,0.305,0.279,0.209,0.206,0.201,0.192,0.186,0.185,0.182,0.164,0.16,0.16,0.151,0.147]
|
COD
|
2017993
|
C32H24N2O6
|
data_[H48C64N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8272]
_cell_length_b [14.1940]
_cell_length_c [19.3697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16NO3]
_chemical_formula_sum '[H48 C64 N4 O12]'
_cell_volume [1293.3848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0187 0.0997 0.1121 1.0
H H1 4 0.0427 0.5567 0.0617 1.0
H H2 4 0.1846 0.6114 0.6312 1.0
H H3 4 0.2108 0.7157 0.3374 1.0
H H4 4 0.2427 0.1980 0.4471 1.0
H H5 4 0.2497 0.0487 0.4939 1.0
H H6 4 0.2701 0.0459 0.0329 1.0
H H7 4 0.2889 0.7403 0.1748 1.0
H H8 4 0.3120 0.2113 0.2328 1.0
H H9 4 0.3808 0.7160 0.8951 1.0
H H10 4 0.3894 0.1473 0.9515 1.0
H H11 4 0.4766 0.0128 0.1731 1.0
C C12 4 0.0215 0.7338 0.4203 1.0
C C13 4 0.0229 0.0009 0.7188 1.0
C C14 4 0.0448 0.0464 0.4879 1.0
C C15 4 0.0480 0.2054 0.5287 1.0
C C16 4 0.0643 0.1413 0.0793 1.0
C C17 4 0.1810 0.1533 0.7270 1.0
C C18 4 0.1855 0.5640 0.8328 1.0
C C19 4 0.1916 0.7326 0.8688 1.0
C C20 4 0.1989 0.2385 0.4808 1.0
C C21 4 0.2151 0.1087 0.0319 1.0
C C22 4 0.2442 0.0639 0.7553 1.0
C C23 4 0.2845 0.1690 0.9831 1.0
C C24 4 0.3466 0.6212 0.6668 1.0
C C25 4 0.3518 0.2286 0.7515 1.0
C C26 4 0.4084 0.7101 0.6935 1.0
C C27 4 0.4820 0.0474 0.8085 1.0
N N28 4 0.0711 0.6519 0.8258 1.0
O O29 4 0.0086 0.0829 0.2747 1.0
O O30 4 0.0476 0.6158 0.9691 1.0
O O31 4 0.4097 0.5395 0.8714 1.0
]
|
[0.305,0.209,0.209,0.264,0.255,0.27,0.337,0.296,0.148,0.267,0.345,0.125,0.242,0.534,0.329,0.476,0.238,0.389,0.261,0.22,1.0,0.616,0.502,0.497,0.42,0.414,0.409,0.366,0.342,0.232,0.228,0.2,0.193,0.187,0.165,0.162,0.161,0.16,0.155,0.118]
|
COD
|
2200580
|
C52H59Cu4IO
|
data_[Cu8H118C104I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3307]
_cell_length_b [12.6105]
_cell_length_c [16.3613]
_cell_angle_alpha [89.7340]
_cell_angle_beta [80.1370]
_cell_angle_gamma [72.5920]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu4H59C52IO]
_chemical_formula_sum '[Cu8 H118 C104 I2 O2]'
_cell_volume [2388.7769]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0816 0.1351 0.7947 1.0
Cu Cu1 2 0.0946 0.1364 0.6481 1.0
Cu Cu2 2 0.2349 0.2678 0.7801 1.0
Cu Cu3 2 0.2457 0.2576 0.6338 1.0
H H4 2 0.0092 0.1701 0.3523 1.0
H H5 2 0.0153 0.8358 0.0365 1.0
H H6 2 0.0159 0.6015 0.0123 1.0
H H7 2 0.0170 0.2039 0.0464 1.0
H H8 2 0.0221 0.3636 0.1702 1.0
H H9 2 0.0327 0.3971 0.4101 1.0
H H10 2 0.0478 0.4058 0.8950 1.0
H H11 2 0.0513 0.6537 0.0889 1.0
H H12 2 0.0760 0.6541 0.3322 1.0
H H13 2 0.0914 0.9671 0.5289 1.0
H H14 2 0.0983 0.8846 0.8300 1.0
H H15 2 0.1041 0.0984 0.9913 1.0
H H16 2 0.1131 0.8379 0.5072 1.0
H H17 2 0.1291 0.9446 0.0927 1.0
H H18 2 0.1309 0.5057 0.4904 1.0
H H19 2 0.1504 0.7303 0.3556 1.0
H H20 2 0.1523 0.5867 0.8813 1.0
H H21 2 0.1601 0.3015 0.0392 1.0
H H22 2 0.1966 0.2792 0.3204 1.0
H H23 2 0.1969 0.9372 0.8447 1.0
H H24 2 0.1979 0.2695 0.2227 1.0
H H25 2 0.2031 0.8990 0.4641 1.0
H H26 2 0.2058 0.0825 0.3245 1.0
H H27 2 0.2069 0.5982 0.3439 1.0
H H28 2 0.2150 0.3775 0.2628 1.0
H H29 2 0.2169 0.8064 0.8524 1.0
H H30 2 0.2213 0.8835 0.0131 1.0
H H31 2 0.2288 0.5577 0.5078 1.0
H H32 2 0.2318 0.3179 0.9513 1.0
H H33 2 0.2342 0.4670 0.8438 1.0
H H34 2 0.2438 0.4287 0.5213 1.0
H H35 2 0.2554 0.1970 0.9882 1.0
H H36 2 0.2638 0.9263 0.0902 1.0
H H37 2 0.2659 0.5090 0.2072 1.0
H H38 2 0.2665 0.5767 0.8145 1.0
H H39 2 0.2780 0.9082 0.2530 1.0
H H40 2 0.2986 0.6893 0.0071 1.0
H H41 2 0.2997 0.4304 0.0484 1.0
H H42 2 0.3676 0.7900 0.5080 1.0
H H43 2 0.3707 0.4952 0.9870 1.0
H H44 2 0.3795 0.7333 0.3408 1.0
H H45 2 0.3827 0.5493 0.6123 1.0
H H46 2 0.3922 0.1529 0.0955 1.0
H H47 2 0.3939 0.7655 0.7487 1.0
H H48 2 0.4106 0.3239 0.8573 1.0
H H49 2 0.4223 0.4359 0.0646 1.0
H H50 2 0.4253 0.5582 0.3965 1.0
H H51 2 0.4265 0.0288 0.5986 1.0
H H52 2 0.4278 0.2404 0.4119 1.0
H H53 2 0.4318 0.2106 0.1672 1.0
H H54 2 0.4355 0.0166 0.4218 1.0
H H55 2 0.4443 0.3402 0.3553 1.0
H H56 2 0.4517 0.7080 0.1540 1.0
H H57 2 0.4594 0.1114 0.2880 1.0
H H58 2 0.4601 0.3411 0.4503 1.0
H H59 2 0.4747 0.8556 0.9101 1.0
H H60 2 0.4762 0.2566 0.9267 1.0
H H61 2 0.4846 0.9360 0.0779 1.0
H H62 2 0.4999 0.8859 0.4206 1.0
C C63 2 0.0005 0.9353 0.2686 1.0
C C64 2 0.0099 0.5883 0.6340 1.0
C C65 2 0.0129 0.3598 0.9329 1.0
C C66 2 0.0156 0.6088 0.7751 1.0
C C67 2 0.0377 0.0973 0.3266 1.0
C C68 2 0.0401 0.9553 0.6921 1.0
C C69 2 0.0474 0.3755 0.2863 1.0
C C70 2 0.0479 0.1718 0.9897 1.0
C C71 2 0.1058 0.2462 0.9406 1.0
C C72 2 0.1218 0.8878 0.2487 1.0
C C73 2 0.1275 0.5315 0.6154 1.0
C C74 2 0.1336 0.5537 0.7613 1.0
C C75 2 0.1504 0.8947 0.5152 1.0
C C76 2 0.1533 0.6633 0.3242 1.0
C C77 2 0.1542 0.0466 0.3089 1.0
C C78 2 0.1678 0.8920 0.6693 1.0
C C79 2 0.1752 0.3207 0.2718 1.0
C C80 2 0.1758 0.7793 0.1978 1.0
C C81 2 0.1819 0.8719 0.8226 1.0
C C82 2 0.1881 0.5034 0.5258 1.0
C C83 2 0.1884 0.5086 0.6808 1.0
C C84 2 0.1944 0.6744 0.2323 1.0
C C85 2 0.1961 0.2675 0.9836 1.0
C C86 2 0.1969 0.9422 0.2679 1.0
C C87 2 0.2029 0.5453 0.8316 1.0
C C88 2 0.2071 0.8942 0.0737 1.0
C C89 2 0.2173 0.8645 0.5850 1.0
C C90 2 0.2182 0.7834 0.1124 1.0
C C91 2 0.2336 0.8527 0.7309 1.0
C C92 2 0.2525 0.5792 0.1827 1.0
C C93 2 0.2731 0.6853 0.0649 1.0
C C94 2 0.2920 0.5828 0.0982 1.0
C C95 2 0.3118 0.4350 0.6694 1.0
C C96 2 0.3332 0.8056 0.5649 1.0
C C97 2 0.3363 0.3262 0.6992 1.0
C C98 2 0.3492 0.7919 0.7068 1.0
C C99 2 0.3514 0.4767 0.0449 1.0
C C100 2 0.4005 0.4770 0.6335 1.0
C C101 2 0.4015 0.7684 0.6254 1.0
C C102 2 0.4538 0.1465 0.1277 1.0
C C103 2 0.4543 0.2643 0.6953 1.0
C C104 2 0.4581 0.6915 0.3392 1.0
C C105 2 0.4715 0.2938 0.4003 1.0
C C106 2 0.4727 0.0397 0.1749 1.0
C C107 2 0.4746 0.0418 0.2593 1.0
C C108 2 0.4809 0.2674 0.8670 1.0
C C109 2 0.4835 0.1563 0.7380 1.0
C C110 2 0.4854 0.5866 0.3711 1.0
C C111 2 0.4878 0.9385 0.1354 1.0
C C112 2 0.4922 0.1598 0.8227 1.0
C C113 2 0.4979 0.0442 0.6052 1.0
C C114 2 0.4980 0.9458 0.3034 1.0
I I115 2 0.1797 0.1935 0.5156 1.0
O O116 2 0.1557 0.1998 0.8603 1.0
]
|
[0.285,0.256,0.271,0.208,0.099,0.339,0.41,0.21,0.135,0.457,0.512,0.486,0.484,0.269,0.309,0.418,0.405,0.476,0.568,0.435,1.0,0.997,0.942,0.898,0.738,0.682,0.672,0.654,0.625,0.607,0.604,0.594,0.591,0.59,0.561,0.559,0.544,0.533,0.53,0.526]
|
COD
|
2214991
|
C24H72AgEuN14O10P4S4W
|
data_[Eu4Ag4P16H288W4C96S16N56O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8182]
_cell_length_b [29.7780]
_cell_length_c [11.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuAgP4H72WC24S4(N7O5)2]
_chemical_formula_sum '[Eu4 Ag4 P16 H288 W4 C96 S16 N56 O40]'
_cell_volume [5381.6532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2380 0.0830 0.8302 1.0
Ag Ag1 4 0.2836 0.7357 0.2850 1.0
P P2 4 0.0204 0.1344 0.8242 1.0
P P3 4 0.1959 0.5301 0.1953 1.0
P P4 4 0.2949 0.1480 0.1004 1.0
P P5 4 0.4609 0.0953 0.7336 1.0
H H6 4 0.0010 0.5466 0.5732 1.0
H H7 4 0.0024 0.7251 0.7760 1.0
H H8 4 0.0054 0.1514 0.5251 1.0
H H9 4 0.0162 0.0317 0.2237 1.0
H H10 4 0.0207 0.6064 0.9079 1.0
H H11 4 0.0215 0.6002 0.2428 1.0
H H12 4 0.0229 0.0018 0.6818 1.0
H H13 4 0.0286 0.7100 0.4478 1.0
H H14 4 0.0376 0.5818 0.4810 1.0
H H15 4 0.0379 0.7096 0.9016 1.0
H H16 4 0.0517 0.0053 0.8164 1.0
H H17 4 0.0556 0.6582 0.4477 1.0
H H18 4 0.0761 0.1221 0.5915 1.0
H H19 4 0.0812 0.2293 0.9843 1.0
H H20 4 0.0813 0.6026 0.1314 1.0
H H21 4 0.0884 0.2239 0.8455 1.0
H H22 4 0.0932 0.7016 0.7874 1.0
H H23 4 0.0970 0.6920 0.5413 1.0
H H24 4 0.1006 0.5490 0.5511 1.0
H H25 4 0.1185 0.6145 0.2587 1.0
H H26 4 0.1238 0.1088 0.2564 1.0
H H27 4 0.1256 0.1537 0.1799 1.0
H H28 4 0.1332 0.1058 0.1174 1.0
H H29 4 0.1365 0.0047 0.4738 1.0
H H30 4 0.1445 0.1931 0.9310 1.0
H H31 4 0.1476 0.6126 0.7702 1.0
H H32 4 0.1629 0.6377 0.6484 1.0
H H33 4 0.1695 0.5969 0.0107 1.0
H H34 4 0.1810 0.5850 0.6601 1.0
H H35 4 0.1965 0.2135 0.2322 1.0
H H36 4 0.1988 0.5987 0.3810 1.0
H H37 4 0.2153 0.5098 0.8964 1.0
H H38 4 0.2273 0.0268 0.4979 1.0
H H39 4 0.2376 0.5784 0.9206 1.0
H H40 4 0.2396 0.0960 0.3640 1.0
H H41 4 0.2424 0.2426 0.6836 1.0
H H42 4 0.2535 0.5573 0.4297 1.0
H H43 4 0.2681 0.5984 0.0441 1.0
H H44 4 0.2802 0.2168 0.9258 1.0
H H45 4 0.2906 0.2408 0.5109 1.0
H H46 4 0.2934 0.2231 0.2660 1.0
H H47 4 0.2995 0.6028 0.3925 1.0
H H48 4 0.3111 0.1336 0.3503 1.0
H H49 4 0.3231 0.0852 0.2919 1.0
H H50 4 0.3461 0.5844 0.6410 1.0
H H51 4 0.3491 0.0540 0.5620 1.0
H H52 4 0.3496 0.5560 0.7600 1.0
H H53 4 0.3547 0.5607 0.1458 1.0
H H54 4 0.3681 0.2255 0.9932 1.0
H H55 4 0.3695 0.5993 0.2415 1.0
H H56 4 0.3719 0.6085 0.7615 1.0
H H57 4 0.3820 0.5477 0.2770 1.0
H H58 4 0.3921 0.1813 0.6527 1.0
H H59 4 0.4035 0.0732 0.1630 1.0
H H60 4 0.4154 0.0479 0.4590 1.0
H H61 4 0.4249 0.5187 0.5978 1.0
H H62 4 0.4265 0.1827 0.2613 1.0
H H63 4 0.4265 0.5717 0.9732 1.0
H H64 4 0.4275 0.0205 0.5788 1.0
H H65 4 0.4323 0.0880 0.0351 1.0
H H66 4 0.4356 0.6528 0.6229 1.0
H H67 4 0.4421 0.6242 0.9535 1.0
H H68 4 0.4546 0.1985 0.1338 1.0
H H69 4 0.4685 0.1649 0.9065 1.0
H H70 4 0.4725 0.1715 0.5733 1.0
H H71 4 0.4745 0.7001 0.6629 1.0
H H72 4 0.4764 0.2105 0.6696 1.0
H H73 4 0.4786 0.0321 0.9237 1.0
H H74 4 0.4867 0.5990 0.0617 1.0
H H75 4 0.4924 0.0979 0.1461 1.0
H H76 4 0.4937 0.6598 0.2990 1.0
H H77 4 0.4965 0.5051 0.6918 1.0
W W78 4 0.2845 0.7281 0.0254 1.0
C C79 4 0.0173 0.1324 0.5934 1.0
C C80 4 0.0347 0.5153 0.2535 1.0
C C81 4 0.0357 0.7023 0.8180 1.0
C C82 4 0.0453 0.6845 0.4972 1.0
C C83 4 0.0484 0.5666 0.5559 1.0
C C84 4 0.0789 0.5953 0.2149 1.0
C C85 4 0.0897 0.2079 0.9205 1.0
C C86 4 0.1443 0.6096 0.6848 1.0
C C87 4 0.1481 0.1232 0.1876 1.0
C C88 4 0.1975 0.5008 0.9747 1.0
C C89 4 0.2237 0.5813 0.0035 1.0
C C90 4 0.2500 0.2257 0.2042 1.0
C C91 4 0.2524 0.5824 0.3744 1.0
C C92 4 0.2820 0.1085 0.3115 1.0
C C93 4 0.3065 0.2278 0.9985 1.0
C C94 4 0.3489 0.5687 0.2285 1.0
C C95 4 0.3757 0.5806 0.7163 1.0
C C96 4 0.4087 0.0490 0.5441 1.0
C C97 4 0.4336 0.0961 0.1182 1.0
C C98 4 0.4501 0.1727 0.1869 1.0
C C99 4 0.4540 0.1805 0.6513 1.0
C C100 4 0.4680 0.5960 0.9799 1.0
C C101 4 0.4780 0.5281 0.6357 1.0
C C102 4 0.4868 0.6681 0.6512 1.0
S S103 4 0.1707 0.7126 0.1260 1.0
S S104 4 0.2836 0.6998 0.4820 1.0
S S105 4 0.2864 0.6844 0.8700 1.0
S S106 4 0.3982 0.7141 0.1313 1.0
N N107 4 0.0042 0.1578 0.6986 1.0
N N108 4 0.0224 0.1743 0.9212 1.0
N N109 4 0.0574 0.6001 0.6488 1.0
N N110 4 0.1027 0.5471 0.2327 1.0
N N111 4 0.2174 0.5358 0.0567 1.0
N N112 4 0.2340 0.1463 0.6344 1.0
N N113 4 0.2353 0.0219 0.0309 1.0
N N114 4 0.2390 0.1250 0.2012 1.0
N N115 4 0.2603 0.5660 0.2601 1.0
N N116 4 0.2770 0.2001 0.0988 1.0
N N117 4 0.3937 0.1383 0.1331 1.0
N N118 4 0.4597 0.0858 0.5925 1.0
N N119 4 0.4652 0.5699 0.6960 1.0
N N120 4 0.4855 0.1483 0.7383 1.0
O O121 4 0.1010 0.1082 0.8261 1.0
O O122 4 0.1680 0.0405 0.9930 1.0
O O123 4 0.2074 0.0175 0.7293 1.0
O O124 4 0.2235 0.1044 0.6198 1.0
O O125 4 0.2252 0.1724 0.5537 1.0
O O126 4 0.2350 0.0010 0.1235 1.0
O O127 4 0.2522 0.1590 0.7367 1.0
O O128 4 0.2732 0.1278 0.9851 1.0
O O129 4 0.3007 0.0265 0.9710 1.0
O O130 4 0.3782 0.0807 0.7818 1.0
]
|
[0.348,0.459,0.229,0.642,0.292,0.422,0.881,0.324,0.455,0.412,0.908,0.587,0.459,0.486,0.901,0.29,0.327,0.611,0.649,0.29,1.0,0.59,0.503,0.486,0.485,0.471,0.465,0.452,0.432,0.431,0.421,0.402,0.395,0.394,0.387,0.374,0.358,0.357,0.355,0.354]
|
COD
|
2235163
|
C20H21N5O
|
data_[H84C80N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [20.5220]
_cell_length_b [14.1916]
_cell_length_c [6.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H21C20N5O]
_chemical_formula_sum '[H84 C80 N20 O4]'
_cell_volume [1749.1875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0113 0.1703 0.0410 1.0
H H1 4 0.0314 0.2579 0.8874 1.0
H H2 4 0.0368 0.4746 0.0026 1.0
H H3 4 0.0447 0.6328 0.1033 1.0
H H4 4 0.0453 0.0070 0.8998 1.0
H H5 4 0.0575 0.2129 0.4471 1.0
H H6 4 0.0663 0.7698 0.1688 1.0
H H7 4 0.0787 0.3581 0.2344 1.0
H H8 4 0.0872 0.8482 0.3465 1.0
H H9 4 0.1033 0.0658 0.2884 1.0
H H10 4 0.1117 0.8684 0.6620 1.0
H H11 4 0.1293 0.3998 0.5687 1.0
H H12 4 0.1375 0.5575 0.6711 1.0
H H13 4 0.1650 0.2174 0.2090 1.0
H H14 4 0.1868 0.0896 0.9753 1.0
H H15 4 0.1888 0.7078 0.9250 1.0
H H16 4 0.1998 0.5638 0.0967 1.0
H H17 4 0.2055 0.3666 0.1188 1.0
H H18 4 0.2298 0.0219 0.6550 1.0
H H19 4 0.2335 0.8884 0.2963 1.0
H H20 4 0.2387 0.0905 0.4458 1.0
C C21 4 0.0084 0.1966 0.8886 1.0
C C22 4 0.0540 0.0398 0.7651 1.0
C C23 4 0.0571 0.4915 0.1391 1.0
C C24 4 0.0604 0.1535 0.5194 1.0
C C25 4 0.0616 0.5858 0.1998 1.0
C C26 4 0.0632 0.7883 0.3273 1.0
C C27 4 0.0820 0.4225 0.2759 1.0
C C28 4 0.0854 0.0722 0.4335 1.0
C C29 4 0.0907 0.6125 0.4007 1.0
C C30 4 0.0941 0.7132 0.4699 1.0
C C31 4 0.1119 0.4473 0.4744 1.0
C C32 4 0.1165 0.5412 0.5355 1.0
C C33 4 0.1652 0.8365 0.9221 1.0
C C34 4 0.1902 0.2261 0.0779 1.0
C C35 4 0.2033 0.1501 0.9380 1.0
C C36 4 0.2142 0.3145 0.0240 1.0
C C37 4 0.2354 0.7509 0.1950 1.0
C C38 4 0.2399 0.1610 0.7451 1.0
C C39 4 0.2467 0.5769 0.0977 1.0
C C40 4 0.2492 0.8274 0.3333 1.0
N N41 4 0.0403 0.1321 0.7322 1.0
N N42 4 0.0808 0.0008 0.5881 1.0
N N43 4 0.1230 0.7292 0.6568 1.0
N N44 4 0.1269 0.8195 0.7377 1.0
N N45 4 0.1963 0.7590 0.0029 1.0
O O46 4 0.1681 0.9163 0.0006 1.0
]
|
[0.688,0.892,0.692,0.902,0.359,0.214,0.266,0.338,0.511,0.084,0.184,0.724,0.89,0.704,0.295,0.393,0.554,0.138,0.703,0.817,1.0,0.456,0.388,0.328,0.258,0.226,0.157,0.149,0.139,0.126,0.121,0.12,0.115,0.108,0.107,0.104,0.096,0.093,0.086,0.08]
|
COD
|
2312145
|
C34H78CdN4O6S2Si2
|
data_[Cd4Si8H312C136S8N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.4240]
_cell_length_b [16.8760]
_cell_length_c [19.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdSi2H78C34S2(N2O3)2]
_chemical_formula_sum '[Cd4 Si8 H312 C136 S8 N16 O24]'
_cell_volume [4671.7451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0218 0.2272 0.6835 1.0
Si Si1 4 0.2175 0.7137 0.8611 1.0
Si Si2 4 0.2799 0.1973 0.7914 1.0
H H3 4 0.0000 0.0953 0.2329 1.0
H H4 4 0.0075 0.5015 0.1001 1.0
H H5 4 0.0173 0.5888 0.6457 1.0
H H6 4 0.0287 0.6596 0.1094 1.0
H H7 4 0.0301 0.6867 0.4835 1.0
H H8 4 0.0470 0.1250 0.1330 1.0
H H9 4 0.0565 0.0257 0.8566 1.0
H H10 4 0.0648 0.2335 0.9710 1.0
H H11 4 0.0700 0.6600 0.9680 1.0
H H12 4 0.0762 0.0814 0.9983 1.0
H H13 4 0.0785 0.1350 0.4419 1.0
H H14 4 0.0805 0.5297 0.7700 1.0
H H15 4 0.0913 0.2151 0.5488 1.0
H H16 4 0.0915 0.5713 0.5682 1.0
H H17 4 0.0967 0.7410 0.5577 1.0
H H18 4 0.1064 0.5426 0.1271 1.0
H H19 4 0.1084 0.1044 0.2952 1.0
H H20 4 0.1095 0.0890 0.5875 1.0
H H21 4 0.1210 0.7200 0.9600 1.0
H H22 4 0.1222 0.0290 0.5291 1.0
H H23 4 0.1350 0.1520 0.1980 1.0
H H24 4 0.1371 0.0098 0.9933 1.0
H H25 4 0.1413 0.5025 0.7300 1.0
H H26 4 0.1414 0.0073 0.1170 1.0
H H27 4 0.1510 0.5995 0.3785 1.0
H H28 4 0.1759 0.1858 0.9041 1.0
H H29 4 0.1965 0.7168 0.1944 1.0
H H30 4 0.1985 0.6367 0.7138 1.0
H H31 4 0.1989 0.2223 0.4245 1.0
H H32 4 0.2005 0.0122 0.4386 1.0
H H33 4 0.2059 0.6322 0.5196 1.0
H H34 4 0.2196 0.6093 0.3421 1.0
H H35 4 0.2247 0.2150 0.9944 1.0
H H36 4 0.2270 0.5969 0.0322 1.0
H H37 4 0.2366 0.5397 0.4041 1.0
H H38 4 0.2579 0.1161 0.1416 1.0
H H39 4 0.2652 0.0110 0.7384 1.0
H H40 4 0.2654 0.0211 0.3985 1.0
H H41 4 0.2673 0.0809 0.2716 1.0
H H42 4 0.2719 0.7256 0.1650 1.0
H H43 4 0.2755 0.6252 0.6864 1.0
H H44 4 0.2780 0.1196 0.6531 1.0
H H45 4 0.2918 0.6677 0.2373 1.0
H H46 4 0.2946 0.5929 0.7711 1.0
H H47 4 0.2947 0.5754 0.5489 1.0
H H48 4 0.2983 0.0926 0.9219 1.0
H H49 4 0.3002 0.6657 0.0454 1.0
H H50 4 0.3076 0.0368 0.4916 1.0
H H51 4 0.3086 0.6670 0.5733 1.0
H H52 4 0.3309 0.1777 0.1400 1.0
H H53 4 0.3364 0.5801 0.0837 1.0
H H54 4 0.3455 0.1209 0.3517 1.0
H H55 4 0.3456 0.5390 0.2344 1.0
H H56 4 0.3492 0.1092 0.0153 1.0
H H57 4 0.3535 0.0653 0.6460 1.0
H H58 4 0.3560 0.5148 0.3185 1.0
H H59 4 0.3647 0.0911 0.1765 1.0
H H60 4 0.3683 0.1816 0.5035 1.0
H H61 4 0.3743 0.0565 0.3066 1.0
H H62 4 0.3791 0.1544 0.6775 1.0
H H63 4 0.3809 0.6583 0.4267 1.0
H H64 4 0.3863 0.5787 0.9234 1.0
H H65 4 0.3935 0.2468 0.0651 1.0
H H66 4 0.4005 0.5898 0.4903 1.0
H H67 4 0.4019 0.6523 0.9809 1.0
H H68 4 0.4051 0.1198 0.9673 1.0
H H69 4 0.4157 0.6807 0.5174 1.0
H H70 4 0.4230 0.7041 0.7526 1.0
H H71 4 0.4325 0.5652 0.0171 1.0
H H72 4 0.4399 0.7360 0.3226 1.0
H H73 4 0.4416 0.6704 0.8366 1.0
H H74 4 0.4470 0.2443 0.5148 1.0
H H75 4 0.4516 0.2399 0.2665 1.0
H H76 4 0.4552 0.2179 0.3486 1.0
H H77 4 0.4837 0.6163 0.6945 1.0
H H78 4 0.4875 0.1544 0.3052 1.0
H H79 4 0.4924 0.5455 0.6433 1.0
H H80 4 0.4994 0.5274 0.7274 1.0
C C81 4 0.0054 0.5314 0.6469 1.0
C C82 4 0.0221 0.1495 0.4452 1.0
C C83 4 0.0415 0.2256 0.4939 1.0
C C84 4 0.0429 0.7419 0.5034 1.0
C C85 4 0.0503 0.5206 0.0812 1.0
C C86 4 0.0636 0.0897 0.2398 1.0
C C87 4 0.0778 0.0479 0.5464 1.0
C C88 4 0.0795 0.0025 0.2267 1.0
C C89 4 0.0798 0.0230 0.9957 1.0
C C90 4 0.0853 0.5131 0.5697 1.0
C C91 4 0.2156 0.5946 0.3895 1.0
C C92 4 0.2203 0.2236 0.9424 1.0
C C93 4 0.2633 0.7179 0.2114 1.0
C C94 4 0.2636 0.0047 0.4465 1.0
C C95 4 0.2655 0.6353 0.7318 1.0
C C96 4 0.2710 0.6291 0.5313 1.0
C C97 4 0.2769 0.6489 0.4570 1.0
C C98 4 0.2884 0.6086 0.0378 1.0
C C99 4 0.2905 0.5825 0.9632 1.0
C C100 4 0.3090 0.7144 0.7693 1.0
C C101 4 0.3141 0.2116 0.9489 1.0
C C102 4 0.3224 0.1349 0.1702 1.0
C C103 4 0.3316 0.1002 0.2996 1.0
C C104 4 0.3326 0.0022 0.7635 1.0
C C105 4 0.3438 0.1656 0.2516 1.0
C C106 4 0.3444 0.1257 0.9648 1.0
C C107 4 0.3444 0.1069 0.6770 1.0
C C108 4 0.3774 0.6440 0.4744 1.0
C C109 4 0.3801 0.0780 0.7621 1.0
C C110 4 0.3863 0.5959 0.9719 1.0
C C111 4 0.3872 0.2374 0.5138 1.0
C C112 4 0.4125 0.7131 0.7978 1.0
C C113 4 0.4435 0.1973 0.2971 1.0
C C114 4 0.4857 0.0657 0.8029 1.0
S S115 4 0.0872 0.7332 0.7629 1.0
S S116 4 0.1548 0.1353 0.7409 1.0
N N117 4 0.0019 0.0060 0.0764 1.0
N N118 4 0.0043 0.5825 0.0216 1.0
N N119 4 0.0669 0.7099 0.9515 1.0
N N120 4 0.0741 0.1460 0.1853 1.0
O O121 4 0.2200 0.6246 0.8949 1.0
O O122 4 0.2440 0.7303 0.4386 1.0
O O123 4 0.2752 0.2271 0.2357 1.0
O O124 4 0.3001 0.7281 0.8390 1.0
O O125 4 0.3093 0.2389 0.8765 1.0
O O126 4 0.3653 0.1379 0.8081 1.0
]
|
[0.206,0.116,0.234,0.31,0.559,0.118,0.155,0.217,0.365,0.309,0.239,0.244,0.476,0.218,0.212,0.276,0.261,0.355,0.165,0.372,1.0,0.53,0.374,0.362,0.302,0.294,0.293,0.263,0.26,0.24,0.226,0.215,0.206,0.185,0.177,0.175,0.168,0.159,0.158,0.155]
|
COD
|
2017388
|
C17H21NO2
|
data_[H84C68N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3438]
_cell_length_b [15.9896]
_cell_length_c [11.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C17NO2]
_chemical_formula_sum '[H84 C68 N4 O8]'
_cell_volume [1489.0812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0026 0.7102 0.6486 1.0
H H1 4 0.0742 0.1826 0.2197 1.0
H H2 4 0.0955 0.0086 0.8161 1.0
H H3 4 0.1008 0.0766 0.5709 1.0
H H4 4 0.1051 0.5786 0.2489 1.0
H H5 4 0.1111 0.5771 0.3956 1.0
H H6 4 0.1138 0.5393 0.6367 1.0
H H7 4 0.1234 0.5965 0.8902 1.0
H H8 4 0.1630 0.0480 0.0948 1.0
H H9 4 0.2263 0.6906 0.6088 1.0
H H10 4 0.2302 0.2006 0.7799 1.0
H H11 4 0.2514 0.1534 0.2522 1.0
H H12 4 0.2690 0.0551 0.4530 1.0
H H13 4 0.2861 0.7133 0.9777 1.0
H H14 4 0.3890 0.5374 0.6934 1.0
H H15 4 0.3899 0.0812 0.8416 1.0
H H16 4 0.3957 0.6636 0.2756 1.0
H H17 4 0.4115 0.0425 0.2879 1.0
H H18 4 0.4216 0.5629 0.4370 1.0
H H19 4 0.4451 0.2170 0.6644 1.0
H H20 4 0.4640 0.5751 0.9040 1.0
C C21 4 0.0264 0.7496 0.5957 1.0
C C22 4 0.0350 0.1241 0.5342 1.0
C C23 4 0.0652 0.5506 0.3070 1.0
C C24 4 0.0728 0.1811 0.4576 1.0
C C25 4 0.0987 0.6360 0.9424 1.0
C C26 4 0.1598 0.7378 0.5720 1.0
C C27 4 0.1622 0.1452 0.2765 1.0
C C28 4 0.1751 0.0128 0.1722 1.0
C C29 4 0.1958 0.7051 0.9946 1.0
C C30 4 0.2168 0.1675 0.4268 1.0
C C31 4 0.3063 0.1935 0.8705 1.0
C C32 4 0.3215 0.2454 0.4657 1.0
C C33 4 0.3484 0.5090 0.7518 1.0
C C34 4 0.4015 0.1224 0.9071 1.0
C C35 4 0.4335 0.2423 0.0982 1.0
C C36 4 0.4716 0.6713 0.3660 1.0
C C37 4 0.4871 0.6113 0.4616 1.0
N N38 4 0.1087 0.0576 0.2525 1.0
O O39 4 0.3110 0.0986 0.5037 1.0
O O40 4 0.3628 0.5628 0.8588 1.0
]
|
[0.288,0.364,0.233,0.17,0.433,0.299,0.672,0.323,0.131,0.123,0.219,0.21,0.329,0.346,0.298,0.318,0.309,0.464,0.593,0.132,1.0,0.94,0.9,0.664,0.555,0.429,0.391,0.383,0.352,0.326,0.285,0.269,0.266,0.262,0.241,0.239,0.219,0.209,0.205,0.199]
|
COD
|
2224040
|
C14H11ClO2
|
data_[H44C56Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3500]
_cell_length_b [15.7320]
_cell_length_c [10.7791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14ClO2]
_chemical_formula_sum '[H44 C56 Cl4 O8]'
_cell_volume [1214.2729]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0072 0.5655 0.5908 1.0
H H1 4 0.0248 0.6854 0.1994 1.0
H H2 4 0.0386 0.1688 0.5334 1.0
H H3 4 0.0892 0.1566 0.7402 1.0
H H4 4 0.1933 0.1203 0.2009 1.0
H H5 4 0.3496 0.6914 0.8068 1.0
H H6 4 0.3774 0.5023 0.1067 1.0
H H7 4 0.4303 0.2343 0.3224 1.0
H H8 4 0.4402 0.5195 0.3386 1.0
H H9 4 0.4949 0.1239 0.6594 1.0
H H10 4 0.4976 0.6685 0.9676 1.0
C C11 4 0.0223 0.1166 0.7589 1.0
C C12 4 0.0576 0.6377 0.0410 1.0
C C13 4 0.0592 0.1074 0.8936 1.0
C C14 4 0.0957 0.6481 0.1800 1.0
C C15 4 0.1198 0.5659 0.8607 1.0
C C16 4 0.1587 0.5821 0.0095 1.0
C C17 4 0.1894 0.1549 0.0158 1.0
C C18 4 0.2379 0.6034 0.2892 1.0
C C19 4 0.2393 0.1558 0.1574 1.0
C C20 4 0.3042 0.5391 0.1244 1.0
C C21 4 0.3427 0.5494 0.2630 1.0
C C22 4 0.3715 0.2195 0.2252 1.0
C C23 4 0.3989 0.2442 0.6251 1.0
C C24 4 0.4776 0.6760 0.8723 1.0
Cl Cl25 4 0.2853 0.6166 0.4644 1.0
O O26 4 0.2075 0.5115 0.8404 1.0
O O27 4 0.2879 0.2173 0.9955 1.0
]
|
[0.351,0.316,0.283,0.418,0.433,0.247,0.278,0.313,0.328,0.68,0.433,0.195,0.72,0.6,0.65,0.164,0.642,0.233,0.379,0.222,1.0,0.9,0.876,0.301,0.29,0.288,0.258,0.243,0.218,0.195,0.16,0.159,0.158,0.143,0.142,0.139,0.137,0.126,0.115,0.112]
|
COD
|
2100150
|
C6H5ClO
|
data_[H40C48Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7086]
_cell_length_b [15.4523]
_cell_length_c [8.7414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6ClO]
_chemical_formula_sum '[H40 C48 Cl8 O8]'
_cell_volume [1173.5119]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0316 0.0462 0.6893 1.0
H H1 4 0.0580 0.1950 0.7000 1.0
H H2 4 0.1041 0.0723 0.2215 1.0
H H3 4 0.1150 0.2164 0.4340 1.0
H H4 4 0.1811 0.7041 0.5224 1.0
H H5 4 0.3183 0.5859 0.4344 1.0
H H6 4 0.3193 0.2432 0.2861 1.0
H H7 4 0.3400 0.0946 0.6684 1.0
H H8 4 0.4004 0.5646 0.8646 1.0
H H9 4 0.4225 0.7124 0.2476 1.0
C C10 4 0.0396 0.5541 0.7343 1.0
C C11 4 0.0633 0.6358 0.6753 1.0
C C12 4 0.1198 0.0160 0.1817 1.0
C C13 4 0.1661 0.6480 0.5632 1.0
C C14 4 0.2228 0.0032 0.0705 1.0
C C15 4 0.2470 0.5781 0.5107 1.0
C C16 4 0.3062 0.1715 0.4803 1.0
C C17 4 0.3761 0.2067 0.3567 1.0
C C18 4 0.3885 0.1185 0.5839 1.0
C C19 4 0.3901 0.6349 0.0604 1.0
C C20 4 0.4581 0.6003 0.9359 1.0
C C21 4 0.4712 0.6884 0.1634 1.0
Cl Cl22 4 0.1992 0.6102 0.0895 1.0
Cl Cl23 4 0.3218 0.0915 0.0016 1.0
O O24 4 0.0147 0.2074 0.7767 1.0
O O25 4 0.1544 0.1876 0.5040 1.0
]
|
[0.261,0.17,0.487,0.46,0.127,0.348,0.479,0.735,0.34,0.42,0.17,0.579,0.431,0.261,0.899,0.36,0.67,0.769,0.677,0.427,1.0,0.728,0.505,0.395,0.391,0.319,0.314,0.257,0.235,0.22,0.218,0.203,0.2,0.2,0.182,0.165,0.161,0.16,0.158,0.157]
|
COD
|
2214270
|
C4H12Mo2N2O2S4
|
data_[Mo8H48C16S16N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2359]
_cell_length_b [12.5935]
_cell_length_c [10.2596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoH6C2S2NO]
_chemical_formula_sum '[Mo8 H48 C16 S16 N8 O8]'
_cell_volume [1282.3051]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.2409 0.2144 0.7371 1.0
Mo Mo1 4 0.2681 0.5074 0.2167 1.0
H H2 4 0.0776 0.6332 0.0755 1.0
H H3 4 0.0826 0.6544 0.2162 1.0
H H4 4 0.0911 0.5105 0.6224 1.0
H H5 4 0.1515 0.6969 0.6293 1.0
H H6 4 0.1522 0.0400 0.0103 1.0
H H7 4 0.2262 0.7327 0.9559 1.0
H H8 4 0.2737 0.7447 0.7373 1.0
H H9 4 0.2747 0.0362 0.2886 1.0
H H10 4 0.3347 0.5121 0.6743 1.0
H H11 4 0.3548 0.7167 0.5516 1.0
H H12 4 0.3588 0.1535 0.1017 1.0
H H13 4 0.4329 0.1445 0.2416 1.0
C C14 4 0.1444 0.0480 0.1021 1.0
C C15 4 0.2115 0.7426 0.1509 1.0
C C16 4 0.2825 0.0463 0.1971 1.0
C C17 4 0.2878 0.7277 0.0442 1.0
S S18 4 0.0614 0.1740 0.1200 1.0
S S19 4 0.0689 0.0864 0.6873 1.0
S S20 4 0.3706 0.5979 0.0634 1.0
S S21 4 0.4155 0.1242 0.6811 1.0
N N22 4 0.1333 0.6454 0.1567 1.0
N N23 4 0.3497 0.1462 0.1863 1.0
O O24 4 0.2747 0.2343 0.9035 1.0
O O25 4 0.3266 0.5483 0.3766 1.0
]
|
[0.156,0.198,0.53,0.495,0.253,0.175,0.651,0.67,0.185,0.433,0.198,0.331,0.64,0.617,0.433,0.597,0.502,0.185,0.374,0.49,1.0,0.941,0.82,0.778,0.646,0.581,0.54,0.494,0.49,0.463,0.459,0.435,0.433,0.41,0.401,0.396,0.394,0.393,0.368,0.337]
|
COD
|
2021324
|
C16H17N3O3S
|
data_[H136C128S8N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.7640]
_cell_length_b [6.6904]
_cell_length_c [24.1740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C16S(NO)3]
_chemical_formula_sum '[H136 C128 S8 N24 O24]'
_cell_volume [3332.4880]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0033 0.1690 0.0263 1.0
H H1 8 0.0382 0.1431 0.1891 1.0
H H2 8 0.0515 0.0571 0.8084 1.0
H H3 8 0.0529 0.4431 0.0590 1.0
H H4 8 0.0621 0.3494 0.8584 1.0
H H5 8 0.0951 0.4655 0.7249 1.0
H H6 8 0.1095 0.2457 0.5877 1.0
H H7 8 0.1179 0.0494 0.1375 1.0
H H8 8 0.1343 0.3459 0.2480 1.0
H H9 8 0.1367 0.1473 0.4057 1.0
H H10 8 0.1544 0.2878 0.4575 1.0
H H11 8 0.1621 0.4854 0.2045 1.0
H H12 8 0.1721 0.1363 0.7419 1.0
H H13 8 0.1845 0.3853 0.3394 1.0
H H14 8 0.1874 0.0880 0.9835 1.0
H H15 8 0.2174 0.0572 0.3153 1.0
H H16 8 0.2301 0.4253 0.9136 1.0
C C17 8 0.0176 0.4847 0.0762 1.0
C C18 8 0.0192 0.0952 0.8297 1.0
C C19 8 0.0225 0.3307 0.6087 1.0
C C20 8 0.0254 0.2703 0.8595 1.0
C C21 8 0.0344 0.0243 0.1690 1.0
C C22 8 0.0765 0.2085 0.6083 1.0
C C23 8 0.0817 0.0316 0.6384 1.0
C C24 8 0.0832 0.0860 0.4693 1.0
C C25 8 0.1377 0.4816 0.2357 1.0
C C26 8 0.1437 0.1516 0.4461 1.0
C C27 8 0.1717 0.3945 0.7827 1.0
C C28 8 0.1830 0.1953 0.7766 1.0
C C29 8 0.1905 0.4783 0.8345 1.0
C C30 8 0.2102 0.0783 0.8206 1.0
C C31 8 0.2178 0.3652 0.8792 1.0
C C32 8 0.2267 0.1645 0.8727 1.0
S S33 8 0.2442 0.4845 0.0691 1.0
N N34 8 0.0316 0.2082 0.4608 1.0
N N35 8 0.0340 0.3792 0.4291 1.0
N N36 8 0.1965 0.0184 0.4668 1.0
O O37 8 0.0814 0.0711 0.9954 1.0
O O38 8 0.1961 0.3719 0.0347 1.0
O O39 8 0.2281 0.3248 0.5899 1.0
]
|
[0.661,0.337,0.644,0.646,0.526,0.304,0.408,0.275,0.854,0.725,0.801,0.23,0.191,0.371,0.228,0.453,0.688,0.955,0.872,0.468,1.0,0.966,0.673,0.517,0.487,0.469,0.415,0.374,0.314,0.274,0.245,0.22,0.205,0.201,0.181,0.166,0.159,0.133,0.13,0.127]
|
COD
|
2241513
|
C86H116F6FeKN4O32S2
|
data_[K1Fe1H116C86S2N4O32F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.1294]
_cell_length_b [14.1636]
_cell_length_c [15.5934]
_cell_angle_alpha [84.0810]
_cell_angle_beta [72.5670]
_cell_angle_gamma [64.8950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KFeH116C86S2N4(O16F3)2]
_chemical_formula_sum '[K1 Fe1 H116 C86 S2 N4 O32 F6]'
_cell_volume [2313.4990]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.0000 1.0
Fe Fe1 1 0.0000 0.5000 0.5000 1.0
H H2 2 0.0097 0.2615 0.2382 1.0
H H3 2 0.0107 0.2387 0.7913 1.0
H H4 2 0.0150 0.8645 0.8308 1.0
H H5 2 0.0212 0.9722 0.1252 1.0
H H6 2 0.0228 0.3929 0.8517 1.0
H H7 2 0.0241 0.2941 0.6959 1.0
H H8 2 0.0390 0.4313 0.7499 1.0
H H9 2 0.0506 0.4272 0.1421 1.0
H H10 2 0.0844 0.8597 0.5188 1.0
H H11 2 0.0857 0.0712 0.8573 1.0
H H12 2 0.0871 0.8137 0.2921 1.0
H H13 2 0.1058 0.9871 0.5865 1.0
H H14 2 0.1243 0.9482 0.8602 1.0
H H15 2 0.1244 0.4756 0.3342 1.0
H H16 2 0.1366 0.5587 0.3672 1.0
H H17 2 0.1494 0.6566 0.8994 1.0
H H18 2 0.1519 0.1053 0.4473 1.0
H H19 2 0.1531 0.6004 0.9939 1.0
H H20 2 0.1721 0.7911 0.9611 1.0
H H21 2 0.1725 0.4536 0.1036 1.0
H H22 2 0.1869 0.7288 0.0519 1.0
H H23 2 0.1951 0.7427 0.2078 1.0
H H24 2 0.2152 0.0255 0.2482 1.0
H H25 2 0.2155 0.4784 0.8764 1.0
H H26 2 0.2186 0.6136 0.6796 1.0
H H27 2 0.2526 0.2643 0.1523 1.0
H H28 2 0.2540 0.7568 0.3719 1.0
H H29 2 0.2587 0.2124 0.2971 1.0
H H30 2 0.2805 0.2475 0.7355 1.0
H H31 2 0.2867 0.8465 0.0221 1.0
H H32 2 0.2921 0.1155 0.5301 1.0
H H33 2 0.2979 0.5914 0.4463 1.0
H H34 2 0.3025 0.5226 0.1938 1.0
H H35 2 0.3257 0.2870 0.3036 1.0
H H36 2 0.3293 0.9142 0.2145 1.0
H H37 2 0.3318 0.5089 0.8262 1.0
H H38 2 0.3348 0.3289 0.1496 1.0
H H39 2 0.3348 0.4212 0.6669 1.0
H H40 2 0.3362 0.8969 0.4902 1.0
H H41 2 0.3426 0.8637 0.6863 1.0
H H42 2 0.3498 0.6923 0.2809 1.0
H H43 2 0.3509 0.7156 0.6356 1.0
H H44 2 0.3580 0.3038 0.8899 1.0
H H45 2 0.3591 0.0120 0.2231 1.0
H H46 2 0.3591 0.8148 0.7815 1.0
H H47 2 0.3737 0.6508 0.7241 1.0
H H48 2 0.3819 0.7793 0.9323 1.0
H H49 2 0.4150 0.6242 0.4154 1.0
H H50 2 0.4254 0.9549 0.7417 1.0
H H51 2 0.4302 0.4120 0.4404 1.0
H H52 2 0.4320 0.4940 0.1904 1.0
H H53 2 0.4465 0.2557 0.0114 1.0
H H54 2 0.4561 0.5523 0.5783 1.0
H H55 2 0.4569 0.8119 0.0778 1.0
H H56 2 0.4631 0.1169 0.3403 1.0
H H57 2 0.4652 0.1354 0.7737 1.0
H H58 2 0.4716 0.3355 0.8351 1.0
H H59 2 0.4789 0.2119 0.4729 1.0
C C60 2 0.0154 0.7883 0.7259 1.0
C C61 2 0.0238 0.5666 0.1917 1.0
C C62 2 0.0267 0.6999 0.5908 1.0
C C63 2 0.0296 0.8633 0.7675 1.0
C C64 2 0.0371 0.7098 0.2468 1.0
C C65 2 0.0372 0.7844 0.6332 1.0
C C66 2 0.0630 0.2722 0.4576 1.0
C C67 2 0.0655 0.9365 0.7148 1.0
C C68 2 0.0669 0.0151 0.8425 1.0
C C69 2 0.0706 0.8601 0.5820 1.0
C C70 2 0.0840 0.9356 0.6221 1.0
C C71 2 0.1033 0.4563 0.1581 1.0
C C72 2 0.1071 0.5965 0.6038 1.0
C C73 2 0.1311 0.7425 0.2647 1.0
C C74 2 0.1492 0.1671 0.4681 1.0
C C75 2 0.1887 0.2813 0.5305 1.0
C C76 2 0.2026 0.5675 0.6499 1.0
C C77 2 0.2060 0.6066 0.9333 1.0
C C78 2 0.2088 0.4247 0.5944 1.0
C C79 2 0.2259 0.1727 0.5131 1.0
C C80 2 0.2338 0.7386 0.9902 1.0
C C81 2 0.2468 0.3193 0.5749 1.0
C C82 2 0.2657 0.4624 0.6434 1.0
C C83 2 0.2700 0.3065 0.1891 1.0
C C84 2 0.2762 0.5031 0.8858 1.0
C C85 2 0.2903 0.6890 0.3394 1.0
C C86 2 0.2987 0.0736 0.9826 1.0
C C87 2 0.3015 0.9781 0.2493 1.0
C C88 2 0.3176 0.2432 0.2623 1.0
C C89 2 0.3298 0.7757 0.9940 1.0
C C90 2 0.3585 0.2185 0.6896 1.0
C C91 2 0.3596 0.6035 0.3934 1.0
C C92 2 0.3613 0.2427 0.6007 1.0
C C93 2 0.4056 0.8236 0.7194 1.0
C C94 2 0.4140 0.8674 0.4441 1.0
C C95 2 0.4167 0.6699 0.6648 1.0
C C96 2 0.4173 0.8896 0.3544 1.0
C C97 2 0.4184 0.3309 0.8960 1.0
C C98 2 0.4685 0.1520 0.7126 1.0
C C99 2 0.4762 0.1976 0.5342 1.0
C C100 2 0.4831 0.8818 0.7214 1.0
C C101 2 0.4953 0.4268 0.3925 1.0
C C102 2 0.4997 0.2591 0.9500 1.0
S S103 2 0.1517 0.1835 0.9823 1.0
N N104 2 0.0877 0.3405 0.4971 1.0
N N105 2 0.1119 0.5083 0.5712 1.0
O O106 2 0.0631 0.1369 0.0047 1.0
O O107 2 0.0843 0.0122 0.7475 1.0
O O108 2 0.1053 0.6102 0.2022 1.0
O O109 2 0.1311 0.2521 0.0523 1.0
O O110 2 0.1381 0.4969 0.3790 1.0
O O111 2 0.1557 0.3961 0.2271 1.0
O O112 2 0.1767 0.2174 0.8923 1.0
O O113 2 0.1916 0.6697 0.3248 1.0
O O114 2 0.2958 0.6427 0.9404 1.0
O O115 2 0.3028 0.9525 0.3401 1.0
O O116 2 0.3503 0.4315 0.9383 1.0
O O117 2 0.3810 0.4968 0.1598 1.0
O O118 2 0.4091 0.7062 0.0449 1.0
O O119 2 0.4345 0.5101 0.3399 1.0
O O120 2 0.4382 0.1635 0.2207 1.0
O O121 2 0.4865 0.7237 0.6764 1.0
F F122 2 0.2917 0.0276 0.0615 1.0
F F123 2 0.3295 0.0013 0.9218 1.0
F F124 2 0.3945 0.1004 0.9639 1.0
]
|
[0.241,0.245,0.243,0.485,0.312,0.297,0.305,0.256,0.287,0.214,0.21,0.199,0.454,0.224,0.437,0.259,0.487,0.198,0.501,0.148,1.0,0.977,0.688,0.566,0.431,0.41,0.28,0.272,0.258,0.254,0.25,0.244,0.227,0.224,0.22,0.21,0.205,0.2,0.197,0.192]
|
COD
|
2201373
|
C25H20N2O2
|
data_[H160C200N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3380]
_cell_length_b [28.3390]
_cell_length_c [17.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C25(NO)2]
_chemical_formula_sum '[H160 C200 N16 O16]'
_cell_volume [3826.5206]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0199 0.1372 0.1731 1.0
H H1 4 0.0223 0.5703 0.0240 1.0
H H2 4 0.0327 0.1158 0.5947 1.0
H H3 4 0.0541 0.6265 0.7661 1.0
H H4 4 0.0818 0.6468 0.6179 1.0
H H5 4 0.1127 0.2394 0.2849 1.0
H H6 4 0.1194 0.1232 0.3875 1.0
H H7 4 0.1237 0.6338 0.4672 1.0
H H8 4 0.1243 0.5384 0.5949 1.0
H H9 4 0.1407 0.6896 0.0241 1.0
H H10 4 0.1479 0.7038 0.2577 1.0
H H11 4 0.1519 0.0410 0.9889 1.0
H H12 4 0.1883 0.7224 0.8590 1.0
H H13 4 0.2118 0.5090 0.0480 1.0
H H14 4 0.2774 0.6797 0.1632 1.0
H H15 4 0.2881 0.5443 0.3352 1.0
H H16 4 0.2992 0.1581 0.2207 1.0
H H17 4 0.3044 0.0760 0.6048 1.0
H H18 4 0.3239 0.6968 0.7675 1.0
H H19 4 0.3410 0.7485 0.4868 1.0
H H20 4 0.3451 0.0122 0.7283 1.0
H H21 4 0.3470 0.2402 0.8210 1.0
H H22 4 0.3499 0.0095 0.4525 1.0
H H23 4 0.3573 0.5016 0.4556 1.0
H H24 4 0.3609 0.5155 0.6451 1.0
H H25 4 0.3661 0.6939 0.5926 1.0
H H26 4 0.3858 0.1974 0.6934 1.0
H H27 4 0.3902 0.6140 0.0884 1.0
H H28 4 0.3926 0.1494 0.4470 1.0
H H29 4 0.3976 0.1031 0.8981 1.0
H H30 4 0.4166 0.6049 0.5420 1.0
H H31 4 0.4323 0.1009 0.9939 1.0
H H32 4 0.4344 0.0586 0.7718 1.0
H H33 4 0.4420 0.1800 0.1285 1.0
H H34 4 0.4430 0.5523 0.1804 1.0
H H35 4 0.4480 0.1085 0.6596 1.0
H H36 4 0.4496 0.0308 0.1889 1.0
H H37 4 0.4668 0.0853 0.5794 1.0
H H38 4 0.4798 0.1717 0.8385 1.0
H H39 4 0.4959 0.7371 0.1128 1.0
C C40 4 0.0024 0.5569 0.2200 1.0
C C41 4 0.0113 0.6432 0.4480 1.0
C C42 4 0.0391 0.5283 0.2957 1.0
C C43 4 0.0424 0.5217 0.6099 1.0
C C44 4 0.0426 0.5907 0.9146 1.0
C C45 4 0.0640 0.2292 0.3240 1.0
C C46 4 0.0714 0.2197 0.4644 1.0
C C47 4 0.0757 0.1450 0.1354 1.0
C C48 4 0.0757 0.1559 0.9980 1.0
C C49 4 0.0768 0.5635 0.9853 1.0
C C50 4 0.0891 0.0042 0.1834 1.0
C C51 4 0.0891 0.6993 0.0625 1.0
C C52 4 0.0935 0.7081 0.2016 1.0
C C53 4 0.1234 0.0231 0.9408 1.0
C C54 4 0.1246 0.5790 0.8582 1.0
C C55 4 0.1432 0.1670 0.8798 1.0
C C56 4 0.1507 0.2354 0.4078 1.0
C C57 4 0.1609 0.2207 0.5541 1.0
C C58 4 0.1708 0.6934 0.1453 1.0
C C59 4 0.1746 0.0714 0.3185 1.0
C C60 4 0.1903 0.5265 0.9997 1.0
C C61 4 0.2049 0.5274 0.3488 1.0
C C62 4 0.2077 0.1088 0.3741 1.0
C C63 4 0.2310 0.5851 0.7511 1.0
C C64 4 0.2378 0.5415 0.8707 1.0
C C65 4 0.2422 0.1713 0.0256 1.0
C C66 4 0.2430 0.1581 0.1642 1.0
C C67 4 0.2465 0.5020 0.4207 1.0
C C68 4 0.2705 0.0052 0.2417 1.0
C C69 4 0.2728 0.5152 0.9425 1.0
C C70 4 0.2968 0.1844 0.9522 1.0
C C71 4 0.3047 0.0489 0.2970 1.0
C C72 4 0.3055 0.7232 0.8743 1.0
C C73 4 0.3115 0.5402 0.8004 1.0
C C74 4 0.3215 0.2397 0.9394 1.0
C C75 4 0.3289 0.1713 0.1092 1.0
C C76 4 0.3469 0.2234 0.5782 1.0
C C77 4 0.3702 0.1246 0.4094 1.0
C C78 4 0.3863 0.7075 0.8197 1.0
C C79 4 0.3976 0.7400 0.9515 1.0
C C80 4 0.4074 0.0000 0.1980 1.0
C C81 4 0.4225 0.2374 0.8771 1.0
C C82 4 0.4242 0.0809 0.6251 1.0
C C83 4 0.4269 0.2401 0.5228 1.0
C C84 4 0.4409 0.2077 0.6568 1.0
C C85 4 0.4503 0.0297 0.7446 1.0
C C86 4 0.4678 0.0661 0.3331 1.0
C C87 4 0.4689 0.1142 0.9506 1.0
C C88 4 0.4876 0.6897 0.6106 1.0
C C89 4 0.4997 0.1033 0.3883 1.0
N N90 4 0.0189 0.1546 0.9114 1.0
N N91 4 0.1199 0.6031 0.7859 1.0
N N92 4 0.4591 0.1654 0.9532 1.0
N N93 4 0.4951 0.5402 0.8272 1.0
O O94 4 0.0869 0.2162 0.6053 1.0
O O95 4 0.1154 0.5698 0.1932 1.0
O O96 4 0.1358 0.1648 0.8072 1.0
O O97 4 0.2653 0.6022 0.6920 1.0
]
|
[0.434,0.14,0.273,0.411,0.129,0.446,0.422,0.384,0.244,0.142,0.383,0.564,0.162,0.144,0.511,0.428,0.189,0.139,0.186,0.237,1.0,0.465,0.438,0.405,0.361,0.335,0.311,0.276,0.259,0.239,0.231,0.23,0.228,0.227,0.216,0.214,0.18,0.175,0.172,0.17]
|
COD
|
2217799
|
C15H11N3
|
data_[H44C60N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2813]
_cell_length_b [9.3609]
_cell_length_c [13.9001]
_cell_angle_alpha [71.4620]
_cell_angle_beta [86.9570]
_cell_angle_gamma [75.7880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11(C5N)3]
_chemical_formula_sum '[H44 C60 N12]'
_cell_volume [1109.5437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0111 0.7632 0.3670 1.0
H H1 2 0.0429 0.8861 0.1955 1.0
H H2 2 0.1021 0.0903 0.5287 1.0
H H3 2 0.1193 0.3543 0.4270 1.0
H H4 2 0.1582 0.6971 0.7689 1.0
H H5 2 0.1664 0.4647 0.2580 1.0
H H6 2 0.1671 0.0415 0.0735 1.0
H H7 2 0.1856 0.0822 0.3600 1.0
H H8 2 0.1872 0.8206 0.5974 1.0
H H9 2 0.2138 0.6359 0.9407 1.0
H H10 2 0.2336 0.2056 0.1923 1.0
H H11 2 0.2717 0.3159 0.7856 1.0
H H12 2 0.3061 0.4419 0.6165 1.0
H H13 2 0.3079 0.6415 0.4238 1.0
H H14 2 0.3303 0.3804 0.0738 1.0
H H15 2 0.3332 0.0326 0.7601 1.0
H H16 2 0.3377 0.7816 0.2568 1.0
H H17 2 0.3519 0.9935 0.9349 1.0
H H18 2 0.3765 0.9020 0.4687 1.0
H H19 2 0.3825 0.1545 0.5919 1.0
H H20 2 0.4559 0.6255 0.7903 1.0
H H21 2 0.4998 0.2476 0.3760 1.0
C C22 2 0.0041 0.0539 0.7628 1.0
C C23 2 0.0215 0.3343 0.8917 1.0
C C24 2 0.0226 0.1272 0.6606 1.0
C C25 2 0.0294 0.8130 0.9125 1.0
C C26 2 0.0385 0.4204 0.3828 1.0
C C27 2 0.0478 0.4128 0.7838 1.0
C C28 2 0.0540 0.8922 0.8050 1.0
C C29 2 0.0683 0.4870 0.2820 1.0
C C30 2 0.0903 0.0403 0.5987 1.0
C C31 2 0.0968 0.1333 0.0372 1.0
C C32 2 0.1231 0.8066 0.7416 1.0
C C33 2 0.1265 0.6776 0.9712 1.0
C C34 2 0.1406 0.8800 0.6396 1.0
C C35 2 0.1896 0.3850 0.7438 1.0
C C36 2 0.2087 0.4600 0.6422 1.0
C C37 2 0.2833 0.0590 0.3355 1.0
C C38 2 0.3118 0.1319 0.2357 1.0
C C39 2 0.3549 0.5866 0.3792 1.0
C C40 2 0.3731 0.6718 0.2795 1.0
C C41 2 0.3965 0.9520 0.4001 1.0
C C42 2 0.4039 0.3278 0.0385 1.0
C C43 2 0.4098 0.8913 0.9666 1.0
C C44 2 0.4312 0.0092 0.7361 1.0
C C45 2 0.4444 0.5936 0.2131 1.0
C C46 2 0.4554 0.0983 0.1977 1.0
C C47 2 0.4603 0.0816 0.6360 1.0
C C48 2 0.4676 0.3576 0.3517 1.0
C C49 2 0.4690 0.6763 0.1057 1.0
C C50 2 0.4836 0.1773 0.0910 1.0
C C51 2 0.4935 0.4323 0.2517 1.0
N N52 2 0.0977 0.5565 0.5779 1.0
N N53 2 0.1038 0.6033 0.0679 1.0
N N54 2 0.1233 0.2049 0.9408 1.0
N N55 2 0.3852 0.8208 0.0634 1.0
N N56 2 0.3997 0.4309 0.4167 1.0
N N57 2 0.4255 0.4017 0.9416 1.0
]
|
[0.282,0.219,0.217,0.234,0.231,0.418,0.325,0.415,0.345,0.341,0.322,0.225,0.452,0.456,0.595,0.455,0.597,0.467,0.461,0.578,1.0,0.325,0.311,0.271,0.244,0.164,0.162,0.16,0.159,0.152,0.139,0.122,0.114,0.112,0.111,0.105,0.101,0.099,0.099,0.088]
|
COD
|
2217747
|
C18H17BrN2O2
|
data_[H68C72Br4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5707]
_cell_length_b [13.7380]
_cell_length_c [13.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C18Br(NO)2]
_chemical_formula_sum '[H68 C72 Br4 N8 O8]'
_cell_volume [1735.9778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0215 0.5900 0.7935 1.0
H H1 4 0.0257 0.1581 0.6210 1.0
H H2 4 0.0515 0.0861 0.3709 1.0
H H3 4 0.0600 0.5720 0.4770 1.0
H H4 4 0.0890 0.6770 0.5020 1.0
H H5 4 0.1112 0.7169 0.3379 1.0
H H6 4 0.1656 0.2480 0.2380 1.0
H H7 4 0.1962 0.5729 0.2877 1.0
H H8 4 0.1975 0.5206 0.9672 1.0
H H9 4 0.1977 0.1449 0.7776 1.0
H H10 4 0.2051 0.6955 0.8084 1.0
H H11 4 0.2680 0.1891 0.0034 1.0
H H12 4 0.3603 0.1321 0.3045 1.0
H H13 4 0.3811 0.0379 0.5807 1.0
H H14 4 0.3892 0.0110 0.8666 1.0
H H15 4 0.4160 0.2027 0.5979 1.0
H H16 4 0.4463 0.7133 0.1148 1.0
C C17 4 0.0033 0.1561 0.6901 1.0
C C18 4 0.0375 0.1209 0.9191 1.0
C C19 4 0.0555 0.2167 0.8597 1.0
C C20 4 0.1138 0.7265 0.7944 1.0
C C21 4 0.1242 0.1102 0.4169 1.0
C C22 4 0.1249 0.1939 0.7640 1.0
C C23 4 0.1430 0.2100 0.4270 1.0
C C24 4 0.1780 0.7000 0.1341 1.0
C C25 4 0.2120 0.0461 0.4743 1.0
C C26 4 0.2534 0.2442 0.4955 1.0
C C27 4 0.2853 0.5846 0.2691 1.0
C C28 4 0.3019 0.6521 0.1937 1.0
C C29 4 0.3217 0.0810 0.5422 1.0
C C30 4 0.3422 0.1792 0.5525 1.0
C C31 4 0.4003 0.5348 0.3166 1.0
C C32 4 0.4350 0.6689 0.1659 1.0
C C33 4 0.4495 0.1203 0.2863 1.0
C C34 4 0.4683 0.0539 0.2110 1.0
Br Br35 4 0.3103 0.5148 0.6459 1.0
N N36 4 0.0475 0.6252 0.5098 1.0
N N37 4 0.0843 0.7458 0.1859 1.0
O O38 4 0.1011 0.0471 0.8999 1.0
O O39 4 0.1649 0.6948 0.0404 1.0
]
|
[0.253,0.312,0.177,0.268,0.228,0.235,0.192,0.223,0.316,0.532,0.205,0.364,0.161,0.187,0.489,0.339,0.253,0.307,0.247,0.382,1.0,0.742,0.728,0.571,0.46,0.459,0.454,0.433,0.431,0.385,0.379,0.373,0.367,0.36,0.353,0.344,0.33,0.323,0.314,0.306]
|
COD
|
2227571
|
C10H11ClN2O
|
data_[H44C40N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.9440]
_cell_length_b [5.0061]
_cell_length_c [13.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10N2ClO]
_chemical_formula_sum '[H44 C40 N8 Cl4 O4]'
_cell_volume [1049.9088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0344 0.2456 0.5186 1.0
H H1 4 0.1251 0.5132 0.4592 1.0
H H2 4 0.1970 0.6280 0.9360 1.0
H H3 4 0.2280 0.1858 0.7877 1.0
H H4 4 0.2780 0.6790 0.9060 1.0
H H5 4 0.2790 0.0030 0.4780 1.0
H H6 4 0.3181 0.0507 0.2287 1.0
H H7 4 0.3856 0.5700 0.2996 1.0
H H8 4 0.4257 0.6090 0.0186 1.0
H H9 4 0.4668 0.5054 0.2640 1.0
H H10 4 0.4781 0.7036 0.3544 1.0
C C11 4 0.0918 0.2137 0.0605 1.0
C C12 4 0.1231 0.1901 0.6574 1.0
C C13 4 0.1465 0.0543 0.0250 1.0
C C14 4 0.2077 0.2495 0.2214 1.0
C C15 4 0.2329 0.5057 0.5866 1.0
C C16 4 0.2588 0.6476 0.9615 1.0
C C17 4 0.2612 0.0927 0.1856 1.0
C C18 4 0.2944 0.6619 0.5484 1.0
C C19 4 0.4488 0.5442 0.3217 1.0
C C20 4 0.4738 0.1844 0.8951 1.0
N N21 4 0.3775 0.6121 0.5945 1.0
N N22 4 0.4395 0.7487 0.0651 1.0
Cl Cl23 4 0.0555 0.5161 0.2023 1.0
O O24 4 0.4177 0.1916 0.4196 1.0
]
|
[0.306,0.237,0.262,0.623,0.421,0.447,0.858,0.482,0.638,0.937,0.415,0.358,0.297,0.406,0.33,0.358,0.415,0.436,0.538,0.464,1.0,0.854,0.849,0.595,0.462,0.407,0.394,0.348,0.28,0.279,0.265,0.264,0.262,0.252,0.246,0.235,0.23,0.223,0.205,0.193]
|
COD
|
2020320
|
C15H14ClN3
|
data_[H56C60N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6250]
_cell_length_b [22.4796]
_cell_length_c [8.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N3Cl]
_chemical_formula_sum '[H56 C60 N12 Cl4]'
_cell_volume [1264.0746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0718 0.7055 0.4088 1.0
H H1 4 0.0971 0.2340 0.8914 1.0
H H2 4 0.0990 0.0114 0.8990 1.0
H H3 4 0.1001 0.1302 0.5097 1.0
H H4 4 0.1089 0.5162 0.9076 1.0
H H5 4 0.1431 0.6023 0.3805 1.0
H H6 4 0.2305 0.2110 0.6680 1.0
H H7 4 0.2438 0.5547 0.0470 1.0
H H8 4 0.2607 0.6454 0.2799 1.0
H H9 4 0.3124 0.7320 0.0603 1.0
H H10 4 0.3977 0.7454 0.4088 1.0
H H11 4 0.4121 0.0004 0.3300 1.0
H H12 4 0.4812 0.0563 0.5740 1.0
H H13 4 0.4821 0.7165 0.5778 1.0
C C14 4 0.0417 0.2012 0.8281 1.0
C C15 4 0.0462 0.1398 0.6012 1.0
C C16 4 0.1097 0.6063 0.8568 1.0
C C17 4 0.1187 0.6684 0.6272 1.0
C C18 4 0.1228 0.1875 0.6948 1.0
C C19 4 0.1916 0.6864 0.4787 1.0
C C20 4 0.1930 0.6205 0.7236 1.0
C C21 4 0.2044 0.5502 0.9313 1.0
C C22 4 0.2119 0.0373 0.9330 1.0
C C23 4 0.2529 0.6326 0.3883 1.0
C C24 4 0.3611 0.7333 0.5091 1.0
C C25 4 0.3794 0.0990 0.1144 1.0
C C26 4 0.3934 0.5420 0.8554 1.0
C C27 4 0.4532 0.6042 0.4600 1.0
C C28 4 0.4845 0.5752 0.6086 1.0
N N29 4 0.2123 0.0662 0.0679 1.0
N N30 4 0.3484 0.5784 0.7099 1.0
N N31 4 0.3508 0.0405 0.8410 1.0
Cl Cl32 4 0.3794 0.1373 0.2909 1.0
]
|
[0.529,0.653,0.786,0.473,0.735,0.212,0.353,0.304,0.74,0.419,0.194,0.872,0.257,0.124,0.785,0.381,0.394,0.623,0.86,0.471,1.0,0.479,0.427,0.414,0.373,0.274,0.243,0.237,0.226,0.191,0.171,0.168,0.154,0.151,0.15,0.143,0.14,0.14,0.139,0.136]
|
COD
|
2213814
|
C110H94N12O22P4
|
data_[P4H94C110N12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7001]
_cell_length_b [14.1020]
_cell_length_c [18.2440]
_cell_angle_alpha [82.9400]
_cell_angle_beta [76.2320]
_cell_angle_gamma [85.5710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H47C55N6O11]
_chemical_formula_sum '[P4 H94 C110 N12 O22]'
_cell_volume [2402.5469]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1792 0.8369 0.2429 1.0
P P1 2 0.4392 0.3121 0.0476 1.0
H H2 2 0.0069 0.9443 0.6415 1.0
H H3 2 0.0299 0.5972 0.2371 1.0
H H4 2 0.0490 0.0150 0.8310 1.0
H H5 2 0.0520 0.1330 0.9520 1.0
H H6 2 0.0659 0.1102 0.2110 1.0
H H7 2 0.0661 0.4334 0.2279 1.0
H H8 2 0.0675 0.2676 0.2302 1.0
H H9 2 0.0756 0.6851 0.5474 1.0
H H10 2 0.1070 0.8420 0.0600 1.0
H H11 2 0.1170 0.2580 0.7900 1.0
H H12 2 0.1380 0.5108 0.4589 1.0
H H13 2 0.1437 0.8724 0.5392 1.0
H H14 2 0.1583 0.2480 0.9916 1.0
H H15 2 0.1609 0.5784 0.6330 1.0
H H16 2 0.1620 0.3439 0.4666 1.0
H H17 2 0.1640 0.9930 0.8790 1.0
H H18 2 0.1850 0.3930 0.0068 1.0
H H19 2 0.1935 0.1975 0.6630 1.0
H H20 2 0.2071 0.5310 0.0308 1.0
H H21 2 0.2237 0.6859 0.0550 1.0
H H22 2 0.2247 0.6005 0.3463 1.0
H H23 2 0.2386 0.0342 0.3428 1.0
H H24 2 0.2550 0.2580 0.8190 1.0
H H25 2 0.2620 0.6740 0.8626 1.0
H H26 2 0.2704 0.2682 0.3619 1.0
H H27 2 0.2707 0.8263 0.8831 1.0
H H28 2 0.2820 0.0270 0.9820 1.0
H H29 2 0.2891 0.9665 0.6009 1.0
H H30 2 0.2980 0.9140 0.0910 1.0
H H31 2 0.3206 0.8002 0.5961 1.0
H H32 2 0.3260 0.1090 0.9160 1.0
H H33 2 0.3316 0.1479 0.5526 1.0
H H34 2 0.3339 0.4112 0.8302 1.0
H H35 2 0.3453 0.6128 0.2113 1.0
H H36 2 0.3466 0.0789 0.4313 1.0
H H37 2 0.3739 0.0369 0.6862 1.0
H H38 2 0.3860 0.8800 0.0250 1.0
H H39 2 0.3909 0.0683 0.1239 1.0
H H40 2 0.3992 0.3076 0.6179 1.0
H H41 2 0.4040 0.5378 0.6154 1.0
H H42 2 0.4412 0.4009 0.4918 1.0
H H43 2 0.4482 0.7093 0.6723 1.0
H H44 2 0.4530 0.2420 0.9070 1.0
H H45 2 0.4587 0.5406 0.1059 1.0
H H46 2 0.4710 0.7870 0.1550 1.0
H H47 2 0.4802 0.2048 0.7076 1.0
H H48 2 0.4989 0.0239 0.7919 1.0
C C49 2 0.0011 0.7517 0.7928 1.0
C C50 2 0.0018 0.8456 0.8046 1.0
C C51 2 0.0051 0.2029 0.6312 1.0
C C52 2 0.0114 0.5485 0.0075 1.0
C C53 2 0.0151 0.5335 0.7838 1.0
C C54 2 0.0190 0.1480 0.5101 1.0
C C55 2 0.0332 0.7378 0.0348 1.0
C C56 2 0.0367 0.4363 0.7782 1.0
C C57 2 0.0368 0.0757 0.3944 1.0
C C58 2 0.0450 0.8817 0.5445 1.0
C C59 2 0.0630 0.8089 0.4250 1.0
C C60 2 0.0831 0.2923 0.9859 1.0
C C61 2 0.1008 0.6842 0.8145 1.0
C C62 2 0.1016 0.8775 0.8397 1.0
C C63 2 0.1139 0.5817 0.8066 1.0
C C64 2 0.1320 0.5762 0.0271 1.0
C C65 2 0.1423 0.6689 0.0411 1.0
C C66 2 0.1514 0.1864 0.6236 1.0
C C67 2 0.1576 0.3885 0.7955 1.0
C C68 2 0.1688 0.1306 0.5021 1.0
C C69 2 0.1735 0.6688 0.5383 1.0
C C70 2 0.1836 0.0620 0.3853 1.0
C C71 2 0.1837 0.4805 0.4158 1.0
C C72 2 0.1983 0.3805 0.4203 1.0
C C73 2 0.2006 0.8087 0.8603 1.0
C C74 2 0.2156 0.7772 0.4171 1.0
C C75 2 0.2246 0.6055 0.5896 1.0
C C76 2 0.2323 0.1544 0.5593 1.0
C C77 2 0.2358 0.5335 0.3490 1.0
C C78 2 0.2476 0.0887 0.4380 1.0
C C79 2 0.2519 0.4427 0.8181 1.0
C C80 2 0.2646 0.3354 0.3584 1.0
C C81 2 0.2647 0.7099 0.4724 1.0
C C82 2 0.3060 0.4904 0.2838 1.0
C C83 2 0.3135 0.8064 0.3520 1.0
C C84 2 0.3246 0.3891 0.2888 1.0
C C85 2 0.3385 0.9290 0.6335 1.0
C C86 2 0.3582 0.5458 0.2145 1.0
C C87 2 0.3590 0.8294 0.6299 1.0
C C88 2 0.3703 0.5799 0.5788 1.0
C C89 2 0.3896 0.9706 0.6839 1.0
C C90 2 0.3948 0.1947 0.1676 1.0
C C91 2 0.4023 0.3453 0.2234 1.0
C C92 2 0.4116 0.6802 0.4595 1.0
C C93 2 0.4198 0.0964 0.1615 1.0
C C94 2 0.4266 0.5036 0.1525 1.0
C C95 2 0.4313 0.2395 0.2225 1.0
C C96 2 0.4346 0.7755 0.6755 1.0
C C97 2 0.4491 0.4038 0.1586 1.0
C C98 2 0.4568 0.7743 0.3383 1.0
C C99 2 0.4612 0.6162 0.5155 1.0
C C100 2 0.4661 0.9166 0.7332 1.0
C C101 2 0.4864 0.0423 0.2110 1.0
C C102 2 0.4932 0.8166 0.7275 1.0
C C103 2 0.4956 0.2870 0.6088 1.0
N N104 2 0.0366 0.8309 0.0474 1.0
N N105 2 0.0910 0.3829 0.9981 1.0
N N106 2 0.1015 0.9697 0.8526 1.0
N N107 2 0.1893 0.2914 0.7907 1.0
N N108 2 0.1957 0.7175 0.8476 1.0
N N109 2 0.2326 0.5359 0.8236 1.0
O O110 2 0.0731 0.7647 0.3010 1.0
O O111 2 0.1033 0.9226 0.2148 1.0
O O112 2 0.2528 0.0718 0.9442 1.0
O O113 2 0.2692 0.8717 0.2978 1.0
O O114 2 0.2716 0.7771 0.1882 1.0
O O115 2 0.3160 0.9211 0.0468 1.0
O O116 2 0.3322 0.2500 0.1134 1.0
O O117 2 0.3487 0.3856 0.0129 1.0
O O118 2 0.4388 0.2206 0.8681 1.0
O O119 2 0.4600 0.7492 0.0011 1.0
O O120 2 0.4709 0.6382 0.9052 1.0
]
|
[0.228,0.309,0.261,0.281,0.283,0.322,0.207,0.356,0.239,0.334,0.204,0.221,0.213,0.225,0.297,0.218,0.342,0.269,0.295,0.297,1.0,0.98,0.814,0.761,0.737,0.72,0.689,0.615,0.588,0.549,0.526,0.475,0.418,0.395,0.377,0.368,0.353,0.351,0.337,0.337]
|
COD
|
2226789
|
C17H14ClNO2Sn
|
data_[Sn4H56C68N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6942]
_cell_length_b [13.1463]
_cell_length_c [15.0313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.5450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH14C17NClO2]
_chemical_formula_sum '[Sn4 H56 C68 N4 Cl4 O8]'
_cell_volume [1581.6199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0797 0.7231 0.7666 1.0
H H1 4 0.0215 0.1840 0.9428 1.0
H H2 4 0.0496 0.6764 0.9565 1.0
H H3 4 0.0883 0.2054 0.4479 1.0
H H4 4 0.1482 0.5562 0.1055 1.0
H H5 4 0.1833 0.1954 0.9575 1.0
H H6 4 0.1892 0.0649 0.8126 1.0
H H7 4 0.2834 0.0435 0.2089 1.0
H H8 4 0.3116 0.5366 0.8842 1.0
H H9 4 0.3138 0.0791 0.6353 1.0
H H10 4 0.3381 0.6847 0.6187 1.0
H H11 4 0.3488 0.5181 0.5729 1.0
H H12 4 0.3977 0.0887 0.5258 1.0
H H13 4 0.4091 0.5429 0.3845 1.0
H H14 4 0.4849 0.6462 0.2102 1.0
C C15 4 0.0081 0.0863 0.1779 1.0
C C16 4 0.0740 0.2244 0.9205 1.0
C C17 4 0.1210 0.6230 0.9708 1.0
C C18 4 0.1582 0.1505 0.2243 1.0
C C19 4 0.1682 0.6170 0.9038 1.0
C C20 4 0.1782 0.5509 0.0587 1.0
C C21 4 0.2748 0.5393 0.9269 1.0
C C22 4 0.2786 0.0285 0.5776 1.0
C C23 4 0.2835 0.0896 0.8253 1.0
C C24 4 0.2882 0.1915 0.7987 1.0
C C25 4 0.2888 0.1108 0.2341 1.0
C C26 4 0.3280 0.0345 0.5123 1.0
C C27 4 0.4148 0.0263 0.8694 1.0
C C28 4 0.4243 0.1717 0.2810 1.0
C C29 4 0.4288 0.2278 0.8162 1.0
C C30 4 0.4346 0.6610 0.6338 1.0
C C31 4 0.4410 0.5622 0.6071 1.0
N N32 4 0.1571 0.2446 0.2548 1.0
Cl Cl33 4 0.3467 0.7461 0.8167 1.0
O O34 4 0.0029 0.0011 0.8541 1.0
O O35 4 0.1028 0.6298 0.3234 1.0
]
|
[0.15,0.389,0.408,0.433,0.243,0.119,0.305,0.231,0.545,0.119,0.366,0.491,0.39,0.473,0.628,0.539,0.476,0.479,0.535,0.802,1.0,0.921,0.909,0.866,0.711,0.638,0.518,0.493,0.463,0.455,0.427,0.383,0.358,0.358,0.329,0.304,0.303,0.301,0.3,0.285]
|
COD
|
2229395
|
C38H51N5O3SZn
|
data_[Zn4H204C152S4N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3288]
_cell_length_b [17.7043]
_cell_length_c [20.8871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6983]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH51C38SN5O3]
_chemical_formula_sum '[Zn4 H204 C152 S4 N20 O12]'
_cell_volume [3793.0225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0418 0.1549 0.0586 1.0
H H1 4 0.0036 0.7276 0.6516 1.0
H H2 4 0.0242 0.1469 0.7350 1.0
H H3 4 0.0420 0.6312 0.2387 1.0
H H4 4 0.0569 0.1515 0.2370 1.0
H H5 4 0.0909 0.6026 0.0440 1.0
H H6 4 0.0951 0.2129 0.7191 1.0
H H7 4 0.0957 0.1695 0.3223 1.0
H H8 4 0.1047 0.6768 0.0053 1.0
H H9 4 0.1136 0.1589 0.6198 1.0
H H10 4 0.1190 0.6784 0.7196 1.0
H H11 4 0.1302 0.6814 0.0891 1.0
H H12 4 0.1337 0.0814 0.5883 1.0
H H13 4 0.1369 0.1956 0.8052 1.0
H H14 4 0.1441 0.7353 0.2086 1.0
H H15 4 0.1540 0.0194 0.7532 1.0
H H16 4 0.1618 0.5156 0.8364 1.0
H H17 4 0.1798 0.0258 0.9697 1.0
H H18 4 0.2108 0.5509 0.2325 1.0
H H19 4 0.2228 0.5864 0.8934 1.0
H H20 4 0.2405 0.5372 0.3786 1.0
H H21 4 0.2447 0.0334 0.7217 1.0
H H22 4 0.2482 0.1427 0.6277 1.0
H H23 4 0.2697 0.0808 0.2715 1.0
H H24 4 0.2780 0.2303 0.4614 1.0
H H25 4 0.2884 0.7149 0.8249 1.0
H H26 4 0.2928 0.0943 0.8680 1.0
H H27 4 0.2968 0.5068 0.9182 1.0
H H28 4 0.3055 0.2105 0.2335 1.0
H H29 4 0.3068 0.6054 0.3620 1.0
H H30 4 0.3368 0.6624 0.5859 1.0
H H31 4 0.3614 0.1989 0.9643 1.0
H H32 4 0.3617 0.6527 0.1513 1.0
H H33 4 0.3672 0.2227 0.4281 1.0
H H34 4 0.3702 0.2473 0.5958 1.0
H H35 4 0.3720 0.1017 0.3601 1.0
H H36 4 0.3839 0.5625 0.2301 1.0
H H37 4 0.3850 0.5722 0.1260 1.0
H H38 4 0.3857 0.1191 0.5437 1.0
H H39 4 0.3871 0.1139 0.8401 1.0
H H40 4 0.3924 0.0271 0.3246 1.0
H H41 4 0.3930 0.5538 0.4367 1.0
H H42 4 0.4006 0.0038 0.0469 1.0
H H43 4 0.4077 0.2300 0.3224 1.0
H H44 4 0.4105 0.6480 0.0946 1.0
H H45 4 0.4459 0.0780 0.9234 1.0
H H46 4 0.4503 0.2366 0.2629 1.0
H H47 4 0.4544 0.7177 0.5437 1.0
H H48 4 0.4594 0.6174 0.8958 1.0
H H49 4 0.4723 0.1883 0.1098 1.0
H H50 4 0.4776 0.7355 0.8409 1.0
H H51 4 0.4800 0.1106 0.5140 1.0
C C52 4 0.0236 0.1674 0.2679 1.0
C C53 4 0.0387 0.7462 0.2585 1.0
C C54 4 0.0448 0.5378 0.6440 1.0
C C55 4 0.0479 0.5722 0.5826 1.0
C C56 4 0.0636 0.1972 0.7511 1.0
C C57 4 0.0778 0.6574 0.0384 1.0
C C58 4 0.0801 0.7289 0.7047 1.0
C C59 4 0.1395 0.7149 0.4015 1.0
C C60 4 0.1409 0.5100 0.9248 1.0
C C61 4 0.1536 0.1355 0.5952 1.0
C C62 4 0.1560 0.7430 0.3425 1.0
C C63 4 0.1597 0.6048 0.5954 1.0
C C64 4 0.1764 0.0502 0.0091 1.0
C C65 4 0.2113 0.5314 0.8904 1.0
C C66 4 0.2290 0.0005 0.7535 1.0
C C67 4 0.2551 0.7032 0.4772 1.0
C C68 4 0.2552 0.6674 0.5381 1.0
C C69 4 0.2791 0.6051 0.6707 1.0
C C70 4 0.2794 0.7361 0.8636 1.0
C C71 4 0.2942 0.0552 0.0832 1.0
C C72 4 0.3023 0.0879 0.1489 1.0
C C73 4 0.3197 0.5541 0.3826 1.0
C C74 4 0.3496 0.5002 0.3359 1.0
C C75 4 0.3600 0.2459 0.4682 1.0
C C76 4 0.3618 0.0796 0.3140 1.0
C C77 4 0.3707 0.0785 0.8699 1.0
C C78 4 0.3794 0.7250 0.4932 1.0
C C79 4 0.3943 0.7439 0.9386 1.0
C C80 4 0.3973 0.2081 0.2762 1.0
C C81 4 0.4080 0.0259 0.0906 1.0
C C82 4 0.4160 0.6244 0.1388 1.0
C C83 4 0.4281 0.0902 0.2202 1.0
C C84 4 0.4423 0.1251 0.2919 1.0
C C85 4 0.4584 0.2429 0.1086 1.0
C C86 4 0.4665 0.5608 0.2778 1.0
C C87 4 0.4698 0.1341 0.5528 1.0
C C88 4 0.4721 0.5284 0.3414 1.0
C C89 4 0.4744 0.2206 0.5473 1.0
S S90 4 0.0902 0.1782 0.5038 1.0
N N91 4 0.0329 0.5124 0.6903 1.0
N N92 4 0.0635 0.0767 0.9909 1.0
N N93 4 0.0858 0.0068 0.4515 1.0
N N94 4 0.1520 0.6405 0.5340 1.0
N N95 4 0.3754 0.6096 0.7298 1.0
O O96 4 0.0234 0.7012 0.3845 1.0
O O97 4 0.1043 0.2372 0.0176 1.0
O O98 4 0.2020 0.1143 0.1464 1.0
]
|
[0.25,0.354,0.244,0.471,0.195,0.269,0.352,0.306,0.528,0.377,0.191,0.304,0.338,0.495,0.185,0.23,0.482,0.575,0.484,0.264,1.0,0.394,0.386,0.382,0.36,0.35,0.345,0.306,0.301,0.296,0.291,0.283,0.266,0.256,0.249,0.248,0.246,0.238,0.234,0.23]
|
COD
|
2203534
|
C11H17NO4Sn
|
data_[Sn8H136C88N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [21.7380]
_cell_length_b [9.7000]
_cell_length_c [13.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH17C11NO4]
_chemical_formula_sum '[Sn8 H136 C88 N8 O32]'
_cell_volume [2768.8247]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0307 0.0806 0.2762 1.0
Sn Sn1 4 0.4776 0.0914 0.2015 1.0
H H2 4 0.0069 0.6373 0.0554 1.0
H H3 4 0.0107 0.0717 0.0778 1.0
H H4 4 0.0322 0.7430 0.6358 1.0
H H5 4 0.0395 0.2419 0.9260 1.0
H H6 4 0.0410 0.6717 0.3922 1.0
H H7 4 0.0498 0.5080 0.3890 1.0
H H8 4 0.0794 0.6292 0.8877 1.0
H H9 4 0.1029 0.6360 0.7829 1.0
H H10 4 0.1235 0.6036 0.1670 1.0
H H11 4 0.1241 0.0974 0.5510 1.0
H H12 4 0.1361 0.5327 0.8711 1.0
H H13 4 0.1378 0.5535 0.5711 1.0
H H14 4 0.1485 0.5868 0.2873 1.0
H H15 4 0.1681 0.2268 0.5918 1.0
H H16 4 0.1969 0.0288 0.2337 1.0
H H17 4 0.1976 0.6057 0.2151 1.0
H H18 4 0.1991 0.0797 0.5798 1.0
H H19 4 0.2830 0.2317 0.0109 1.0
H H20 4 0.2951 0.5700 0.1108 1.0
H H21 4 0.3099 0.6933 0.9572 1.0
H H22 4 0.3278 0.6256 0.2216 1.0
H H23 4 0.3386 0.6542 0.4655 1.0
H H24 4 0.3443 0.2095 0.3878 1.0
H H25 4 0.3701 0.5633 0.1487 1.0
H H26 4 0.3845 0.7155 0.9912 1.0
H H27 4 0.4010 0.2040 0.6376 1.0
H H28 4 0.4178 0.2234 0.0399 1.0
H H29 4 0.4247 0.5547 0.3792 1.0
H H30 4 0.4272 0.0707 0.8029 1.0
H H31 4 0.4388 0.0075 0.3623 1.0
H H32 4 0.4538 0.1688 0.3756 1.0
H H33 4 0.4666 0.1716 0.6067 1.0
H H34 4 0.4722 0.0709 0.9140 1.0
H H35 4 0.4900 0.5589 0.1011 1.0
C C36 4 0.0042 0.1993 0.3936 1.0
C C37 4 0.0190 0.5834 0.3774 1.0
C C38 4 0.0961 0.5753 0.8378 1.0
C C39 4 0.0992 0.1633 0.7247 1.0
C C40 4 0.1571 0.5653 0.2204 1.0
C C41 4 0.1596 0.0903 0.7076 1.0
C C42 4 0.1630 0.1269 0.5976 1.0
C C43 4 0.1806 0.5742 0.5997 1.0
C C44 4 0.2112 0.1505 0.8854 1.0
C C45 4 0.2128 0.5290 0.6881 1.0
C C46 4 0.2216 0.6616 0.5524 1.0
C C47 4 0.2705 0.2039 0.7692 1.0
C C48 4 0.2710 0.2156 0.9397 1.0
C C49 4 0.2782 0.5834 0.7049 1.0
C C50 4 0.3043 0.2467 0.8726 1.0
C C51 4 0.3322 0.6169 0.1509 1.0
C C52 4 0.3378 0.7397 0.6066 1.0
C C53 4 0.3432 0.7469 0.4951 1.0
C C54 4 0.3979 0.6640 0.6629 1.0
C C55 4 0.4350 0.2429 0.6090 1.0
C C56 4 0.4522 0.0129 0.8564 1.0
C C57 4 0.4689 0.0801 0.3552 1.0
N N58 4 0.2135 0.1467 0.7827 1.0
N N59 4 0.2819 0.6575 0.6165 1.0
O O60 4 0.0482 0.1012 0.7055 1.0
O O61 4 0.1063 0.2101 0.2496 1.0
O O62 4 0.1676 0.1107 0.9203 1.0
O O63 4 0.2073 0.7264 0.4741 1.0
O O64 4 0.2884 0.2134 0.6911 1.0
O O65 4 0.3199 0.5749 0.7794 1.0
O O66 4 0.4002 0.5371 0.6353 1.0
O O67 4 0.4401 0.7251 0.7216 1.0
]
|
[0.263,0.589,0.263,0.793,0.45,0.423,0.458,0.917,0.807,0.279,0.702,0.658,0.412,0.2,0.53,0.745,0.412,0.623,0.416,0.775,1.0,0.946,0.794,0.729,0.714,0.603,0.599,0.546,0.511,0.492,0.484,0.481,0.474,0.468,0.464,0.448,0.44,0.439,0.417,0.398]
|
COD
|
2243468
|
C17H20F2N2O3
|
data_[H40C34N4O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5873]
_cell_length_b [7.6616]
_cell_length_c [17.3399]
_cell_angle_alpha [97.8420]
_cell_angle_beta [90.3780]
_cell_angle_gamma [95.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C17N2O3F2]
_chemical_formula_sum '[H40 C34 N4 O6 F4]'
_cell_volume [862.7248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0052 0.3004 0.0731 1.0
H H1 2 0.0311 0.8467 0.3902 1.0
H H2 2 0.0341 0.3071 0.7333 1.0
H H3 2 0.0600 0.6467 0.3932 1.0
H H4 2 0.1280 0.2480 0.5023 1.0
H H5 2 0.1778 0.3734 0.8388 1.0
H H6 2 0.1816 0.8569 0.7271 1.0
H H7 2 0.1933 0.4430 0.7007 1.0
H H8 2 0.2240 0.6880 0.5795 1.0
H H9 2 0.2466 0.8237 0.8543 1.0
H H10 2 0.2610 0.3970 0.5549 1.0
H H11 2 0.2693 0.9244 0.1176 1.0
H H12 2 0.2900 0.0369 0.5616 1.0
H H13 2 0.3023 0.3737 0.9635 1.0
H H14 2 0.3239 0.3951 0.1285 1.0
H H15 2 0.3916 0.9297 0.2433 1.0
H H16 2 0.4300 0.6850 0.5852 1.0
H H17 2 0.4498 0.8698 0.3467 1.0
H H18 2 0.4556 0.1635 0.5264 1.0
H H19 2 0.4796 0.6710 0.3522 1.0
C C20 2 0.0325 0.2866 0.1245 1.0
C C21 2 0.0396 0.2714 0.6142 1.0
C C22 2 0.0777 0.8092 0.7563 1.0
C C23 2 0.1143 0.2389 0.2776 1.0
C C24 2 0.1176 0.7877 0.8323 1.0
C C25 2 0.1372 0.3200 0.6943 1.0
C C26 2 0.1585 0.2067 0.3593 1.0
C C27 2 0.2228 0.3407 0.1568 1.0
C C28 2 0.2604 0.3128 0.2316 1.0
C C29 2 0.2891 0.3115 0.8466 1.0
C C30 2 0.3525 0.1578 0.5659 1.0
C C31 2 0.3638 0.3123 0.9214 1.0
C C32 2 0.3776 0.2198 0.7832 1.0
C C33 2 0.3818 0.8650 0.1267 1.0
C C34 2 0.4500 0.2110 0.6451 1.0
C C35 2 0.4556 0.8678 0.2020 1.0
C C36 2 0.4743 0.7758 0.0669 1.0
N N37 2 0.1956 0.2775 0.5532 1.0
N N38 2 0.2988 0.2092 0.7064 1.0
O O39 2 0.0169 0.2198 0.4075 1.0
O O40 2 0.3270 0.1622 0.3757 1.0
O O41 2 0.3280 0.6309 0.5604 1.0
F F42 2 0.4007 0.7735 0.9931 1.0
F F43 2 0.4503 0.3653 0.2619 1.0
]
|
[0.262,0.313,0.208,0.202,0.229,0.211,0.189,0.324,0.438,0.228,0.568,0.301,0.41,0.334,0.355,0.278,0.421,0.476,0.159,0.485,1.0,0.609,0.287,0.25,0.233,0.228,0.187,0.12,0.116,0.105,0.103,0.103,0.096,0.095,0.093,0.086,0.084,0.082,0.081,0.077]
|
COD
|
2218882
|
C20H16CdN8O2
|
data_[Cd4H64C80N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3605]
_cell_length_b [12.4386]
_cell_length_c [11.7582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH16C20(N4O)2]
_chemical_formula_sum '[Cd4 H64 C80 N32 O8]'
_cell_volume [2011.9699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.3078 0.7500 1.0
H H1 8 0.0502 0.2083 0.3444 1.0
H H2 8 0.1310 0.4025 0.1663 1.0
H H3 8 0.1445 0.1051 0.5252 1.0
H H4 8 0.1691 0.2175 0.1992 1.0
H H5 8 0.1877 0.0582 0.1203 1.0
H H6 8 0.2262 0.4179 0.1231 1.0
H H7 8 0.2365 0.3863 0.2581 1.0
H H8 8 0.2395 0.2655 0.8519 1.0
C C9 8 0.0294 0.1418 0.3056 1.0
C C10 8 0.0311 0.0555 0.8103 1.0
C C11 8 0.0613 0.0435 0.3670 1.0
C C12 8 0.1056 0.4754 0.4105 1.0
C C13 8 0.1127 0.1510 0.9773 1.0
C C14 8 0.1208 0.3504 0.5553 1.0
C C15 8 0.1216 0.0400 0.4846 1.0
C C16 8 0.1474 0.0556 0.0406 1.0
C C17 8 0.1944 0.2604 0.1436 1.0
C C18 8 0.1973 0.3768 0.1755 1.0
N N19 8 0.0584 0.1514 0.8654 1.0
N N20 8 0.0878 0.4443 0.8632 1.0
N N21 8 0.1150 0.3130 0.6418 1.0
N N22 8 0.1326 0.3810 0.4553 1.0
O O23 8 0.1313 0.2492 0.0240 1.0
]
|
[0.502,0.275,0.302,0.844,0.181,0.291,0.45,0.421,0.332,0.319,0.417,0.732,0.571,0.471,0.464,0.676,0.372,0.249,0.923,0.878,1.0,0.238,0.223,0.183,0.178,0.171,0.164,0.161,0.142,0.14,0.139,0.13,0.13,0.129,0.123,0.122,0.115,0.101,0.098,0.096]
|
COD
|
2211115
|
C16H13N3
|
data_[H104C128N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.8775]
_cell_length_b [7.3316]
_cell_length_c [21.3634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16N3]
_chemical_formula_sum '[H104 C128 N24]'
_cell_volume [2468.0614]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0064 0.0844 0.4176 1.0
H H1 4 0.0120 0.1420 0.1550 1.0
H H2 4 0.0253 0.0934 0.3187 1.0
H H3 4 0.0600 0.1760 0.1260 1.0
H H4 4 0.0738 0.7355 0.2921 1.0
H H5 4 0.0790 0.2150 0.0140 1.0
H H6 4 0.1334 0.1454 0.8362 1.0
H H7 4 0.1360 0.1680 0.9860 1.0
H H8 4 0.1464 0.1310 0.7363 1.0
H H9 4 0.1965 0.6354 0.8074 1.0
H H10 4 0.2145 0.6492 0.7093 1.0
H H11 4 0.2299 0.6266 0.4200 1.0
H H12 4 0.2389 0.2204 0.4484 1.0
H H13 4 0.2409 0.6872 0.1240 1.0
H H14 4 0.3481 0.5987 0.1155 1.0
H H15 4 0.3544 0.6248 0.4235 1.0
H H16 4 0.3608 0.1159 0.4597 1.0
H H17 4 0.3629 0.7192 0.3165 1.0
H H18 4 0.3702 0.6420 0.7223 1.0
H H19 4 0.3752 0.1289 0.3591 1.0
H H20 4 0.3883 0.1027 0.0723 1.0
H H21 4 0.3966 0.2143 0.7751 1.0
H H22 4 0.4713 0.5999 0.1169 1.0
H H23 4 0.4753 0.7351 0.0221 1.0
H H24 4 0.4842 0.5893 0.4179 1.0
H H25 4 0.4973 0.6260 0.7317 1.0
C C26 4 0.0224 0.6466 0.1866 1.0
C C27 4 0.0336 0.6414 0.1272 1.0
C C28 4 0.0502 0.7034 0.4447 1.0
C C29 4 0.0821 0.7306 0.2531 1.0
C C30 4 0.1060 0.7229 0.1356 1.0
C C31 4 0.1138 0.7318 0.0698 1.0
C C32 4 0.1558 0.6909 0.7624 1.0
C C33 4 0.1658 0.6986 0.7033 1.0
C C34 4 0.1818 0.1922 0.8406 1.0
C C35 4 0.1897 0.1831 0.7809 1.0
C C36 4 0.1919 0.7163 0.0780 1.0
C C37 4 0.1941 0.7459 0.0147 1.0
C C38 4 0.2062 0.2136 0.0941 1.0
C C39 4 0.2452 0.2293 0.4083 1.0
C C40 4 0.2616 0.2493 0.2857 1.0
C C41 4 0.2688 0.2475 0.2198 1.0
C C42 4 0.2750 0.7381 0.0176 1.0
C C43 4 0.2784 0.6810 0.4601 1.0
C C44 4 0.3174 0.1654 0.4145 1.0
C C45 4 0.3262 0.1737 0.3541 1.0
C C46 4 0.3475 0.2378 0.7285 1.0
C C47 4 0.3488 0.6546 0.0767 1.0
C C48 4 0.3502 0.2406 0.1649 1.0
C C49 4 0.3529 0.6806 0.4618 1.0
C C50 4 0.4140 0.7237 0.3196 1.0
C C51 4 0.4186 0.6926 0.7636 1.0
C C52 4 0.4228 0.6553 0.0774 1.0
C C53 4 0.4254 0.7359 0.0210 1.0
C C54 4 0.4312 0.2388 0.1702 1.0
C C55 4 0.4366 0.1540 0.1137 1.0
C C56 4 0.4870 0.6467 0.3805 1.0
C C57 4 0.4950 0.6842 0.7692 1.0
N N58 4 0.0180 0.1570 0.1204 1.0
N N59 4 0.0423 0.7328 0.5035 1.0
N N60 4 0.1241 0.7121 0.4481 1.0
N N61 4 0.1332 0.1949 0.0251 1.0
N N62 4 0.1968 0.2276 0.1521 1.0
N N63 4 0.2788 0.2130 0.0970 1.0
]
|
[0.112,0.232,0.283,0.412,0.195,0.601,0.327,0.824,0.434,0.228,0.811,0.553,0.444,0.424,0.225,0.673,0.305,0.684,0.354,0.53,1.0,0.204,0.183,0.138,0.11,0.097,0.074,0.058,0.051,0.038,0.038,0.036,0.035,0.035,0.035,0.03,0.029,0.029,0.028,0.027]
|
COD
|
2231369
|
C40H32Br4Mn2N4O12
|
data_[Mn2H32C40Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2213]
_cell_length_b [12.1782]
_cell_length_c [13.4931]
_cell_angle_alpha [110.0380]
_cell_angle_beta [91.2060]
_cell_angle_gamma [103.6530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH16C20Br2(NO3)2]
_chemical_formula_sum '[Mn2 H32 C40 Br4 N4 O12]'
_cell_volume [1076.5117]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0328 0.2068 0.4899 1.0
H H1 2 0.0945 0.4845 0.5539 1.0
H H2 2 0.1026 0.6231 0.2426 1.0
H H3 2 0.1332 0.5014 0.0727 1.0
H H4 2 0.1349 0.2811 0.9894 1.0
H H5 2 0.1523 0.1571 0.8173 1.0
H H6 2 0.1740 0.0830 0.5880 1.0
H H7 2 0.2590 0.0660 0.4960 1.0
H H8 2 0.2789 0.1021 0.1538 1.0
H H9 2 0.2915 0.9788 0.9810 1.0
H H10 2 0.3148 0.5002 0.3103 1.0
H H11 2 0.3751 0.3238 0.3166 1.0
H H12 2 0.3940 0.8670 0.6160 1.0
H H13 2 0.4515 0.3208 0.6234 1.0
H H14 2 0.4590 0.1870 0.3570 1.0
H H15 2 0.4829 0.2207 0.9602 1.0
H H16 2 0.4911 0.9005 0.2119 1.0
C C17 2 0.0442 0.0650 0.2952 1.0
C C18 2 0.0537 0.2035 0.9608 1.0
C C19 2 0.0602 0.9855 0.1855 1.0
C C20 2 0.0629 0.1295 0.8577 1.0
C C21 2 0.0761 0.8390 0.9803 1.0
C C22 2 0.1872 0.6548 0.2023 1.0
C C23 2 0.1942 0.0256 0.1250 1.0
C C24 2 0.2021 0.9521 0.0219 1.0
C C25 2 0.2037 0.5819 0.1007 1.0
C C26 2 0.2168 0.4876 0.5798 1.0
C C27 2 0.2679 0.8536 0.3542 1.0
C C28 2 0.2925 0.7043 0.6034 1.0
C C29 2 0.2941 0.7746 0.2456 1.0
C C30 2 0.3271 0.6312 0.0420 1.0
C C31 2 0.3514 0.5991 0.6163 1.0
C C32 2 0.4181 0.8206 0.1842 1.0
C C33 2 0.4250 0.3911 0.6212 1.0
C C34 2 0.4339 0.5016 0.3391 1.0
C C35 2 0.4343 0.7482 0.0812 1.0
C C36 2 0.4698 0.3964 0.3421 1.0
Br Br37 2 0.0804 0.7411 0.8376 1.0
Br Br38 2 0.3512 0.5315 0.9020 1.0
N N39 2 0.2516 0.3847 0.5796 1.0
N N40 2 0.4244 0.8065 0.6241 1.0
O O41 2 0.0971 0.9651 0.6577 1.0
O O42 2 0.1222 0.6905 0.5739 1.0
O O43 2 0.1656 0.8012 0.4073 1.0
O O44 2 0.1724 0.1626 0.3397 1.0
O O45 2 0.2150 0.1154 0.5439 1.0
O O46 2 0.3453 0.9632 0.3843 1.0
]
|
[0.318,0.268,0.261,0.185,0.572,0.182,0.512,0.255,0.484,0.296,0.452,0.602,0.315,0.401,0.322,0.594,0.445,0.389,0.37,0.344,1.0,0.842,0.493,0.444,0.427,0.314,0.287,0.276,0.261,0.23,0.204,0.196,0.195,0.188,0.176,0.173,0.17,0.168,0.165,0.165]
|
COD
|
2234929
|
C19H20N2O3
|
data_[H160C152N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.8782]
_cell_length_b [8.0447]
_cell_length_c [27.5543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C19N2O3]
_chemical_formula_sum '[H160 C152 N16 O24]'
_cell_volume [3345.3053]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0081 0.6120 0.3428 1.0
H H1 4 0.0110 0.5120 0.1178 1.0
H H2 4 0.0246 0.0861 0.3161 1.0
H H3 4 0.0324 0.1859 0.0192 1.0
H H4 4 0.0424 0.0378 0.0990 1.0
H H5 4 0.0693 0.1551 0.5580 1.0
H H6 4 0.0830 0.2429 0.7405 1.0
H H7 4 0.1150 0.6622 0.4464 1.0
H H8 4 0.1162 0.7166 0.9914 1.0
H H9 4 0.1202 0.6295 0.5804 1.0
H H10 4 0.1270 0.2083 0.8376 1.0
H H11 4 0.1702 0.6792 0.7099 1.0
H H12 4 0.1854 0.6782 0.1773 1.0
H H13 4 0.1904 0.6397 0.2347 1.0
H H14 4 0.1936 0.0740 0.9249 1.0
H H15 4 0.2049 0.7047 0.5035 1.0
H H16 4 0.2152 0.6562 0.5911 1.0
H H17 4 0.2251 0.1857 0.7678 1.0
H H18 4 0.2315 0.5847 0.7981 1.0
H H19 4 0.2359 0.0871 0.0279 1.0
H H20 4 0.2605 0.0877 0.1304 1.0
H H21 4 0.2638 0.5529 0.9168 1.0
H H22 4 0.2810 0.1325 0.3557 1.0
H H23 4 0.3209 0.6640 0.1883 1.0
H H24 4 0.3219 0.1824 0.6955 1.0
H H25 4 0.3450 0.1978 0.7588 1.0
H H26 4 0.3470 0.5222 0.0275 1.0
H H27 4 0.3482 0.1447 0.2265 1.0
H H28 4 0.3516 0.5719 0.3623 1.0
H H29 4 0.3526 0.1987 0.4571 1.0
H H30 4 0.3674 0.1167 0.3539 1.0
H H31 4 0.4038 0.6663 0.1122 1.0
H H32 4 0.4224 0.6924 0.4093 1.0
H H33 4 0.4240 0.0722 0.0366 1.0
H H34 4 0.4379 0.2237 0.4551 1.0
H H35 4 0.4406 0.1063 0.5014 1.0
H H36 4 0.4415 0.5571 0.6165 1.0
H H37 4 0.4583 0.1615 0.6755 1.0
H H38 4 0.4633 0.5821 0.8650 1.0
H H39 4 0.4697 0.7127 0.2354 1.0
C C40 4 0.0297 0.0965 0.3906 1.0
C C41 4 0.0493 0.1391 0.1677 1.0
C C42 4 0.0513 0.1402 0.3513 1.0
C C43 4 0.0688 0.1794 0.4428 1.0
C C44 4 0.0731 0.2215 0.5300 1.0
C C45 4 0.0800 0.0942 0.1331 1.0
C C46 4 0.1037 0.2233 0.2175 1.0
C C47 4 0.1122 0.2370 0.8641 1.0
C C48 4 0.1293 0.1935 0.9563 1.0
C C49 4 0.1426 0.6859 0.4867 1.0
C C50 4 0.1514 0.1557 0.9163 1.0
C C51 4 0.1651 0.1310 0.1479 1.0
C C52 4 0.1655 0.5800 0.5758 1.0
C C53 4 0.1662 0.2121 0.0573 1.0
C C54 4 0.1735 0.1086 0.0137 1.0
C C55 4 0.1885 0.2418 0.7334 1.0
C C56 4 0.1956 0.0882 0.1075 1.0
C C57 4 0.2028 0.7209 0.2144 1.0
C C58 4 0.2223 0.2127 0.2001 1.0
C C59 4 0.2936 0.6026 0.8288 1.0
C C60 4 0.2958 0.7230 0.8741 1.0
C C61 4 0.2998 0.7413 0.7477 1.0
C C62 4 0.3175 0.6120 0.9252 1.0
C C63 4 0.3180 0.2474 0.2222 1.0
C C64 4 0.3292 0.0592 0.3634 1.0
C C65 4 0.3433 0.6622 0.8013 1.0
C C66 4 0.3494 0.7147 0.2242 1.0
C C67 4 0.3553 0.7055 0.9810 1.0
C C68 4 0.3639 0.6325 0.0293 1.0
C C69 4 0.3648 0.6421 0.3946 1.0
C C70 4 0.3786 0.6281 0.4848 1.0
C C71 4 0.3969 0.7189 0.0799 1.0
C C72 4 0.4047 0.1455 0.4626 1.0
C C73 4 0.4097 0.5397 0.5350 1.0
C C74 4 0.4195 0.6164 0.5825 1.0
C C75 4 0.4339 0.6338 0.8293 1.0
C C76 4 0.4384 0.7437 0.2521 1.0
C C77 4 0.4810 0.6809 0.8050 1.0
N N78 4 0.1302 0.5454 0.5150 1.0
N N79 4 0.2051 0.6962 0.3479 1.0
N N80 4 0.2308 0.1437 0.5792 1.0
N N81 4 0.3787 0.0058 0.4232 1.0
O O82 4 0.0469 0.1226 0.4804 1.0
O O83 4 0.1493 0.7331 0.8499 1.0
O O84 4 0.1935 0.5634 0.3252 1.0
O O85 4 0.2104 0.0170 0.5927 1.0
O O86 4 0.3028 0.1661 0.5846 1.0
O O87 4 0.3680 0.5425 0.4384 1.0
]
|
[0.508,0.268,0.531,0.5,0.417,0.111,0.405,0.245,0.26,0.252,0.245,0.417,0.388,0.248,0.107,0.65,0.148,0.554,0.328,0.084,1.0,0.989,0.66,0.64,0.612,0.593,0.563,0.551,0.427,0.425,0.337,0.308,0.307,0.301,0.299,0.295,0.286,0.285,0.279,0.275]
|
COD
|
2234456
|
C14H24CoN4O13
|
data_[Co1H24C14N4O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1615]
_cell_length_b [8.8729]
_cell_length_c [9.3815]
_cell_angle_alpha [66.0600]
_cell_angle_beta [88.6600]
_cell_angle_gamma [70.9700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH24C14N4O13]
_chemical_formula_sum '[Co1 H24 C14 N4 O13]'
_cell_volume [510.9602]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0285 0.9875 0.8537 1.0
H H2 2 0.0694 0.4355 0.0084 0.5
H H3 2 0.0730 0.3366 0.0983 0.5
H H4 2 0.1282 0.1140 0.3956 1.0
H H5 2 0.1633 0.7970 0.9686 1.0
H H6 2 0.1776 0.3183 0.8417 1.0
H H7 2 0.1827 0.8677 0.7883 1.0
H H8 2 0.1882 0.9311 0.4354 1.0
H H9 2 0.2224 0.6487 0.3911 1.0
H H10 2 0.2620 0.3480 0.0885 1.0
H H11 2 0.2973 0.9910 0.9943 1.0
H H12 2 0.4065 0.5576 0.0352 0.5
H H13 2 0.4462 0.8826 0.9166 1.0
H H14 2 0.4845 0.5513 0.9002 0.5
C C15 2 0.1529 0.6106 0.5789 1.0
C C16 2 0.1579 0.8990 0.8754 1.0
C C17 2 0.2335 0.4198 0.6198 1.0
C C18 2 0.3052 0.1352 0.7653 1.0
C C19 2 0.3153 0.9701 0.9003 1.0
C C20 2 0.3196 0.3266 0.5348 1.0
C C21 2 0.3683 0.3806 0.3732 1.0
N N22 2 0.2254 0.2967 0.7643 1.0
N N23 2 0.3637 0.1497 0.6265 1.0
O O24 2 0.0657 0.6633 0.6723 1.0
O O25 2 0.1678 0.3395 0.0422 1.0
O O26 2 0.1803 0.7116 0.4415 1.0
O O27 2 0.2248 0.0183 0.4180 1.0
O O28 2 0.3296 0.5449 0.2860 1.0
O O29 2 0.4459 0.2642 0.3267 1.0
O O30 1 0.5000 0.5000 0.0000 1.0
]
|
[0.294,0.606,0.268,0.317,0.352,0.393,0.462,0.278,0.158,0.434,0.333,0.575,0.198,0.516,0.431,0.436,0.313,0.402,0.287,0.617,1.0,0.261,0.26,0.252,0.244,0.202,0.198,0.188,0.175,0.169,0.16,0.14,0.135,0.128,0.123,0.123,0.122,0.119,0.105,0.096]
|
COD
|
2203415
|
C21H19BrN2O5
|
data_[H38C42Br2N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5238]
_cell_length_b [10.2817]
_cell_length_c [13.8084]
_cell_angle_alpha [69.4670]
_cell_angle_beta [79.8370]
_cell_angle_gamma [77.7410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C21BrN2O5]
_chemical_formula_sum '[H38 C42 Br2 N4 O10]'
_cell_volume [971.4238]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0061 0.8479 0.5140 1.0
H H1 2 0.0562 0.5945 0.0705 1.0
H H2 2 0.0730 0.3819 0.7849 1.0
H H3 2 0.0769 0.3404 0.0194 1.0
H H4 2 0.0953 0.7317 0.9745 1.0
H H5 2 0.1030 0.1002 0.1230 1.0
H H6 2 0.1105 0.2264 0.7773 1.0
H H7 2 0.1165 0.3687 0.5164 1.0
H H8 2 0.1643 0.7320 0.5731 1.0
H H9 2 0.1657 0.8515 0.7292 1.0
H H10 2 0.1936 0.6133 0.8309 1.0
H H11 2 0.2033 0.8877 0.5073 1.0
H H12 2 0.2551 0.4164 0.2047 1.0
H H13 2 0.2760 0.2940 0.7882 1.0
H H14 2 0.2816 0.1757 0.3021 1.0
H H15 2 0.2934 0.4211 0.5300 1.0
H H16 2 0.3149 0.3109 0.4690 1.0
H H17 2 0.3277 0.0447 0.8459 1.0
H H18 2 0.4497 0.8177 0.9320 1.0
C C19 2 0.0005 0.3181 0.9786 1.0
C C20 2 0.1380 0.8130 0.5108 1.0
C C21 2 0.1458 0.2877 0.8088 1.0
C C22 2 0.1700 0.8714 0.3274 1.0
C C23 2 0.1706 0.0430 0.0835 1.0
C C24 2 0.1933 0.0981 0.9745 1.0
C C25 2 0.2368 0.3929 0.4833 1.0
C C26 2 0.2424 0.8190 0.2407 1.0
C C27 2 0.2470 0.9046 0.1339 1.0
C C28 2 0.2828 0.7971 0.7437 1.0
C C29 2 0.3001 0.6558 0.8032 1.0
C C30 2 0.3045 0.0088 0.9195 1.0
C C31 2 0.3326 0.6834 0.2442 1.0
C C32 2 0.3685 0.5612 0.3410 1.0
C C33 2 0.3726 0.3616 0.2174 1.0
C C34 2 0.3770 0.8747 0.9703 1.0
C C35 2 0.3874 0.2193 0.2756 1.0
C C36 2 0.3976 0.6823 0.1434 1.0
C C37 2 0.4397 0.8569 0.7059 1.0
C C38 2 0.4716 0.5756 0.8226 1.0
C C39 2 0.4815 0.4256 0.8925 1.0
Br Br40 2 0.4162 0.0517 0.6268 1.0
N N41 2 0.1129 0.2296 0.9217 1.0
N N42 2 0.3463 0.8203 0.0767 1.0
O O43 2 0.0969 0.9915 0.3195 1.0
O O44 2 0.1975 0.7707 0.4194 1.0
O O45 2 0.2157 0.5081 0.3866 1.0
O O46 2 0.3853 0.3981 0.9769 1.0
O O47 2 0.4837 0.4833 0.6285 1.0
]
|
[0.219,0.311,0.57,0.48,0.255,0.377,0.266,0.366,0.647,0.303,0.358,0.399,0.37,0.525,0.625,0.296,0.453,0.435,0.28,0.55,1.0,0.827,0.822,0.495,0.487,0.445,0.436,0.435,0.421,0.404,0.391,0.391,0.351,0.346,0.343,0.343,0.339,0.334,0.314,0.302]
|
COD
|
2208780
|
C7H6KNO5S
|
data_[K4H24C28S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.1390]
_cell_length_b [9.3670]
_cell_length_c [7.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH6C7SNO5]
_chemical_formula_sum '[K4 H24 C28 S4 N4 O20]'
_cell_volume [932.7658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4318 0.1697 0.1201 1.0
H H1 4 0.0346 0.6946 0.6516 1.0
H H2 4 0.0409 0.5599 0.1598 1.0
H H3 4 0.1169 0.1565 0.6611 1.0
H H4 4 0.1842 0.1593 0.5051 1.0
H H5 4 0.2283 0.1601 0.7206 1.0
H H6 4 0.3131 0.6838 0.5910 1.0
C C7 4 0.0912 0.7422 0.6407 1.0
C C8 4 0.0957 0.6110 0.1452 1.0
C C9 4 0.1731 0.6680 0.6195 1.0
C C10 4 0.1770 0.1245 0.6289 1.0
C C11 4 0.1793 0.5360 0.1286 1.0
C C12 4 0.2586 0.7362 0.6043 1.0
C C13 4 0.2612 0.6162 0.1094 1.0
S S14 4 0.3735 0.5342 0.0882 1.0
N N15 4 0.1703 0.5124 0.6074 1.0
O O16 4 0.0983 0.0486 0.1395 1.0
O O17 4 0.2390 0.0499 0.0619 1.0
O O18 4 0.3538 0.0715 0.4392 1.0
O O19 4 0.4077 0.0310 0.7719 1.0
O O20 4 0.4342 0.6504 0.0446 1.0
]
|
[0.213,0.183,0.283,0.577,0.428,0.441,0.911,0.21,0.737,0.766,0.3,0.516,0.535,0.46,0.664,0.435,0.573,0.619,0.352,0.345,1.0,0.505,0.277,0.226,0.178,0.158,0.154,0.153,0.151,0.151,0.15,0.141,0.129,0.128,0.125,0.122,0.121,0.116,0.114,0.105]
|
COD
|
2213556
|
C12H12O4
|
data_[H24C24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4200]
_cell_length_b [7.6730]
_cell_length_c [10.5900]
_cell_angle_alpha [75.5340]
_cell_angle_beta [74.0940]
_cell_angle_gamma [70.6370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C3O]
_chemical_formula_sum '[H24 C24 O8]'
_cell_volume [538.5863]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0395 0.6624 0.0343 1.0
H H1 2 0.0614 0.2985 0.4592 1.0
H H2 2 0.0979 0.8391 0.2582 1.0
H H3 2 0.1373 0.0044 0.2998 1.0
H H4 2 0.2296 0.9458 0.0349 1.0
H H5 2 0.2761 0.1031 0.0800 1.0
H H6 2 0.3347 0.4710 0.0866 1.0
H H7 2 0.3856 0.8917 0.1229 1.0
H H8 2 0.3894 0.7049 0.8464 1.0
H H9 2 0.4046 0.1702 0.3961 1.0
H H10 2 0.4713 0.6131 0.3375 1.0
H H11 2 0.4735 0.2317 0.6202 1.0
C C12 2 0.0451 0.5905 0.1188 1.0
C C13 2 0.0591 0.3710 0.3746 1.0
C C14 2 0.1079 0.9665 0.2287 1.0
C C15 2 0.1115 0.5142 0.6589 1.0
C C16 2 0.1183 0.4071 0.7834 1.0
C C17 2 0.2202 0.4754 0.1512 1.0
C C18 2 0.2311 0.3664 0.2768 1.0
C C19 2 0.2359 0.9072 0.7132 1.0
C C20 2 0.2637 0.9778 0.1056 1.0
C C21 2 0.4070 0.7764 0.7614 1.0
C C22 2 0.4148 0.2437 0.3115 1.0
C C23 2 0.4207 0.3448 0.6591 1.0
O O24 2 0.0723 0.9084 0.8054 1.0
O O25 2 0.2376 0.0030 0.6049 1.0
O O26 2 0.2963 0.4869 0.5806 1.0
O O27 2 0.3076 0.3079 0.7897 1.0
]
|
[0.288,0.274,0.196,0.593,0.538,0.218,0.277,0.156,0.442,0.517,0.46,0.615,0.55,0.532,0.571,0.474,0.297,0.492,0.851,0.394,1.0,0.34,0.242,0.104,0.101,0.094,0.072,0.059,0.054,0.052,0.05,0.048,0.047,0.047,0.046,0.045,0.045,0.045,0.042,0.042]
|
COD
|
2237483
|
C36H28CoN10O2
|
data_[Co2H56C72N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2407]
_cell_length_b [11.9355]
_cell_length_c [9.8644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH28C36(N5O)2]
_chemical_formula_sum '[Co2 H56 C72 N20 O4]'
_cell_volume [1529.4466]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0258 0.7425 0.5489 1.0
H H2 4 0.0588 0.0238 0.3620 1.0
H H3 4 0.0967 0.0162 0.7416 1.0
H H4 4 0.1146 0.2213 0.1248 1.0
H H5 4 0.1259 0.7142 0.2584 1.0
H H6 4 0.1905 0.0169 0.5490 1.0
H H7 4 0.2307 0.0008 0.9225 1.0
H H8 4 0.2566 0.7054 0.4482 1.0
H H9 4 0.2998 0.1554 0.2869 1.0
H H10 4 0.3430 0.0000 0.1370 1.0
H H11 4 0.3430 0.1589 0.8050 1.0
H H12 4 0.3740 0.6106 0.6430 1.0
H H13 4 0.3774 0.0323 0.4571 1.0
H H14 4 0.4965 0.1001 0.6430 1.0
C C15 4 0.0128 0.1248 0.8284 1.0
C C16 4 0.0235 0.1889 0.9427 1.0
C C17 4 0.0753 0.6313 0.7906 1.0
C C18 4 0.0955 0.0567 0.8218 1.0
C C19 4 0.0978 0.5412 0.8792 1.0
C C20 4 0.1092 0.1743 0.0485 1.0
C C21 4 0.1374 0.7249 0.8182 1.0
C C22 4 0.1763 0.0477 0.9319 1.0
C C23 4 0.1766 0.5457 0.9922 1.0
C C24 4 0.2163 0.7303 0.9325 1.0
C C25 4 0.2359 0.6417 0.0236 1.0
C C26 4 0.3174 0.6420 0.1486 1.0
C C27 4 0.3481 0.1810 0.3619 1.0
C C28 4 0.3746 0.2081 0.8733 1.0
C C29 4 0.3941 0.1080 0.4629 1.0
C C30 4 0.4339 0.6858 0.3147 1.0
C C31 4 0.4652 0.1481 0.5731 1.0
C C32 4 0.4892 0.2395 0.0780 1.0
N N33 4 0.1817 0.1015 0.0501 1.0
N N34 4 0.3370 0.5488 0.2234 1.0
N N35 4 0.3755 0.7310 0.2012 1.0
N N36 4 0.4135 0.5783 0.3307 1.0
N N37 4 0.4439 0.1676 0.9785 1.0
O O38 4 0.3866 0.5457 0.6239 1.0
]
|
[0.326,0.315,0.262,0.201,0.536,0.219,0.479,0.411,0.47,0.204,0.151,0.37,0.437,0.677,0.274,0.165,0.285,0.468,0.504,0.544,1.0,0.857,0.436,0.417,0.313,0.282,0.265,0.224,0.223,0.217,0.206,0.182,0.162,0.155,0.136,0.129,0.127,0.119,0.117,0.116]
|
COD
|
2202136
|
C26H42Cl4N4O4Ru2S4
|
data_[H84Ru4C52S8N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1817]
_cell_length_b [14.2210]
_cell_length_c [14.6640]
_cell_angle_alpha [114.3620]
_cell_angle_beta [96.8040]
_cell_angle_gamma [105.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21RuC13S2N2(ClO)2]
_chemical_formula_sum '[H84 Ru4 C52 S8 N8 Cl8 O8]'
_cell_volume [1798.0107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0110 0.2012 0.3878 1.0
H H1 2 0.0178 0.2402 0.6883 1.0
H H2 2 0.0238 0.0581 0.1426 1.0
H H3 2 0.0319 0.3532 0.6843 1.0
H H4 2 0.0420 0.0573 0.2525 1.0
Ru Ru5 2 0.0560 0.7328 0.8061 1.0
H H6 2 0.0646 0.2578 0.5944 1.0
H H7 2 0.0749 0.7037 0.0283 1.0
H H8 2 0.1059 0.9851 0.5275 1.0
H H9 2 0.1109 0.8232 0.1237 1.0
H H10 2 0.1182 0.5220 0.6650 1.0
H H11 2 0.1263 0.1720 0.9410 1.0
H H12 2 0.1504 0.8775 0.6443 1.0
H H13 2 0.1592 0.9596 0.4243 1.0
H H14 2 0.1718 0.4637 0.8674 1.0
H H15 2 0.1767 0.2858 0.0458 1.0
H H16 2 0.1833 0.3635 0.8876 1.0
H H17 2 0.1841 0.1764 0.0496 1.0
H H18 2 0.2024 0.6380 0.2002 1.0
H H19 2 0.2088 0.7374 0.4991 1.0
H H20 2 0.2141 0.9937 0.9020 1.0
H H21 2 0.2149 0.4662 0.5247 1.0
H H22 2 0.2227 0.7991 0.0572 1.0
H H23 2 0.2495 0.9598 0.5215 1.0
H H24 2 0.2570 0.4473 0.2880 1.0
H H25 2 0.2646 0.9919 0.8020 1.0
H H26 2 0.2660 0.5770 0.4424 1.0
H H27 2 0.2900 0.4831 0.1391 1.0
H H28 2 0.2976 0.7662 0.2620 1.0
H H29 2 0.3003 0.6938 0.1453 1.0
H H30 2 0.3066 0.1436 0.3081 1.0
H H31 2 0.3227 0.4661 0.9161 1.0
H H32 2 0.3230 0.6821 0.8830 1.0
H H33 2 0.3382 0.0767 0.0927 1.0
Ru Ru34 2 0.3529 0.2238 0.7262 1.0
H H35 2 0.3926 0.0690 0.4197 1.0
H H36 2 0.4084 0.5308 0.0912 1.0
H H37 2 0.4337 0.2375 0.0787 1.0
H H38 2 0.4479 0.4872 0.1716 1.0
H H39 2 0.4796 0.4560 0.3566 1.0
H H40 2 0.4853 0.1950 0.4985 1.0
H H41 2 0.4900 0.1001 0.5293 1.0
H H42 2 0.4903 0.9961 0.1386 1.0
H H43 2 0.4952 0.6980 0.6330 1.0
C C44 2 0.0357 0.1031 0.2176 1.0
C C45 2 0.0712 0.2942 0.6688 1.0
C C46 2 0.0854 0.8181 0.6533 1.0
C C47 2 0.1220 0.7831 0.0542 1.0
C C48 2 0.1290 0.7194 0.6142 1.0
C C49 2 0.1303 0.2057 0.0150 1.0
C C50 2 0.1348 0.5653 0.6297 1.0
C C51 2 0.1686 0.2041 0.2623 1.0
C C52 2 0.1892 0.9944 0.5002 1.0
C C53 2 0.1901 0.6918 0.5321 1.0
C C54 2 0.1944 0.5323 0.5473 1.0
C C55 2 0.2234 0.5972 0.4985 1.0
C C56 2 0.2268 0.9456 0.8347 1.0
C C57 2 0.2299 0.4187 0.8671 1.0
C C58 2 0.2675 0.3843 0.2914 1.0
C C59 2 0.2927 0.6932 0.2111 1.0
C C60 2 0.2976 0.2065 0.3036 1.0
C C61 2 0.3297 0.8921 0.8523 1.0
C C62 2 0.3617 0.7495 0.8807 1.0
C C63 2 0.3902 0.5250 0.1532 1.0
C C64 2 0.4001 0.3905 0.3328 1.0
C C65 2 0.4146 0.3001 0.3388 1.0
C C66 2 0.4297 0.1240 0.4929 1.0
C C67 2 0.4375 0.1092 0.1054 1.0
C C68 2 0.4727 0.9390 0.8683 1.0
C C69 2 0.4936 0.2042 0.0981 1.0
S S70 2 0.0446 0.8254 0.9690 1.0
S S71 2 0.2515 0.3512 0.7402 1.0
S S72 2 0.2862 0.1384 0.5502 1.0
S S73 2 0.4343 0.6598 0.2580 1.0
N N74 2 0.0873 0.8592 0.7660 1.0
N N75 2 0.0993 0.6555 0.6620 1.0
N N76 2 0.1529 0.2938 0.2560 1.0
N N77 2 0.2732 0.7961 0.8570 1.0
Cl Cl78 2 0.0007 0.5661 0.8259 1.0
Cl Cl79 2 0.1292 0.1093 0.7292 1.0
Cl Cl80 2 0.4262 0.2934 0.9128 1.0
Cl Cl81 2 0.4499 0.0789 0.7085 1.0
O O82 2 0.1113 0.9470 0.0221 1.0
O O83 2 0.2033 0.1787 0.4951 1.0
O O84 2 0.3191 0.4388 0.7135 1.0
O O85 2 0.4046 0.6436 0.3474 1.0
]
|
[0.137,0.263,0.428,0.162,0.139,0.153,0.371,0.154,0.144,0.163,0.366,0.349,0.336,0.125,0.39,0.389,0.45,0.354,0.486,0.599,1.0,1.0,0.966,0.856,0.833,0.797,0.758,0.739,0.738,0.719,0.716,0.668,0.632,0.594,0.564,0.558,0.525,0.518,0.516,0.508]
|
COD
|
2206913
|
C17H18O5
|
data_[H144C136O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7048]
_cell_length_b [28.9048]
_cell_length_c [13.4920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C17O5]
_chemical_formula_sum '[H144 C136 O40]'
_cell_volume [2991.7237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0522 0.6221 0.1292 1.0
H H1 4 0.0655 0.5871 0.4485 1.0
H H2 4 0.0663 0.5371 0.9376 1.0
H H3 4 0.0690 0.7402 0.1234 1.0
H H4 4 0.0771 0.5108 0.4404 1.0
H H5 4 0.0774 0.6684 0.1989 1.0
H H6 4 0.0858 0.1231 0.1305 1.0
H H7 4 0.1053 0.2377 0.2111 1.0
H H8 4 0.1177 0.6817 0.6421 1.0
H H9 4 0.1221 0.6662 0.1053 1.0
H H10 4 0.1266 0.0730 0.1106 1.0
H H11 4 0.1341 0.0368 0.4170 1.0
H H12 4 0.1343 0.6272 0.9426 1.0
H H13 4 0.1392 0.0632 0.9171 1.0
H H14 4 0.1483 0.6330 0.8337 1.0
H H15 4 0.1530 0.1073 0.6939 1.0
H H16 4 0.1627 0.1218 0.8100 1.0
H H17 4 0.2147 0.6635 0.4434 1.0
H H18 4 0.3020 0.1625 0.0641 1.0
H H19 4 0.3024 0.5747 0.3297 1.0
H H20 4 0.3059 0.6106 0.7647 1.0
H H21 4 0.3278 0.6240 0.6623 1.0
H H22 4 0.3484 0.1680 0.3875 1.0
H H23 4 0.3629 0.1811 0.8513 1.0
H H24 4 0.3669 0.1345 0.6717 1.0
H H25 4 0.3743 0.7355 0.2721 1.0
H H26 4 0.3860 0.6229 0.3427 1.0
H H27 4 0.3899 0.5333 0.8554 1.0
H H28 4 0.3932 0.1687 0.2939 1.0
H H29 4 0.4065 0.1277 0.5763 1.0
H H30 4 0.4068 0.2409 0.3722 1.0
H H31 4 0.4142 0.1229 0.3640 1.0
H H32 4 0.4242 0.5029 0.3770 1.0
H H33 4 0.4656 0.0412 0.3503 1.0
H H34 4 0.4970 0.0823 0.0670 1.0
H H35 4 0.5000 0.0718 0.8703 1.0
C C36 4 0.0346 0.6885 0.8504 1.0
C C37 4 0.0354 0.0314 0.2361 1.0
C C38 4 0.0377 0.5277 0.8611 1.0
C C39 4 0.0446 0.0587 0.7384 1.0
C C40 4 0.0448 0.6552 0.1220 1.0
C C41 4 0.0469 0.5013 0.3635 1.0
C C42 4 0.0476 0.2480 0.4366 1.0
C C43 4 0.0546 0.0911 0.1224 1.0
C C44 4 0.0722 0.6376 0.8567 1.0
C C45 4 0.0780 0.0167 0.3488 1.0
C C46 4 0.0845 0.0431 0.8490 1.0
C C47 4 0.0884 0.1079 0.7272 1.0
C C48 4 0.0975 0.2059 0.9623 1.0
C C49 4 0.1255 0.7289 0.3996 1.0
C C50 4 0.1712 0.2138 0.5001 1.0
C C51 4 0.1714 0.7232 0.9197 1.0
C C52 4 0.2486 0.6944 0.4597 1.0
C C53 4 0.2700 0.1935 0.0486 1.0
C C54 4 0.3516 0.2244 0.5922 1.0
C C55 4 0.3528 0.7135 0.0083 1.0
C C56 4 0.3864 0.6103 0.7446 1.0
C C57 4 0.3950 0.2277 0.1120 1.0
C C58 4 0.4040 0.5901 0.3492 1.0
C C59 4 0.4228 0.7059 0.5442 1.0
C C60 4 0.4246 0.1559 0.3709 1.0
C C61 4 0.4265 0.5263 0.8075 1.0
C C62 4 0.4340 0.5609 0.7414 1.0
C C63 4 0.4545 0.1390 0.6594 1.0
C C64 4 0.4624 0.0040 0.8301 1.0
C C65 4 0.4720 0.0184 0.3046 1.0
C C66 4 0.4734 0.5300 0.2651 1.0
C C67 4 0.4757 0.7482 0.0697 1.0
C C68 4 0.4895 0.1900 0.6648 1.0
C C69 4 0.4915 0.5489 0.6742 1.0
O O70 4 0.0188 0.6710 0.5958 1.0
O O71 4 0.0412 0.2150 0.1812 1.0
O O72 4 0.0798 0.0762 0.2327 1.0
O O73 4 0.1215 0.2011 0.7207 1.0
O O74 4 0.1300 0.1683 0.4786 1.0
O O75 4 0.3550 0.7032 0.7630 1.0
O O76 4 0.3992 0.6682 0.0286 1.0
O O77 4 0.4342 0.5759 0.2647 1.0
O O78 4 0.4394 0.7131 0.3046 1.0
O O79 4 0.4620 0.1706 0.8993 1.0
]
|
[0.254,0.205,0.247,0.216,0.197,0.292,0.185,0.373,0.501,0.068,0.331,0.409,0.352,0.503,0.164,0.552,0.439,0.236,0.97,0.784,1.0,0.957,0.505,0.382,0.372,0.175,0.16,0.157,0.151,0.128,0.121,0.117,0.117,0.114,0.108,0.102,0.1,0.098,0.095,0.091]
|
COD
|
2207695
|
C12H24CuN2O10
|
data_[Cu4H96C48N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3430]
_cell_length_b [9.1271]
_cell_length_c [12.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH24C12(NO5)2]
_chemical_formula_sum '[Cu4 H96 C48 N8 O40]'
_cell_volume [1587.1718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2580 0.5067 0.6698 1.0
H H1 4 0.0158 0.1314 0.8889 1.0
H H2 4 0.0210 0.1840 0.1579 1.0
H H3 4 0.0242 0.6301 0.9768 1.0
H H4 4 0.0451 0.1620 0.3530 1.0
H H5 4 0.0690 0.6274 0.7095 1.0
H H6 4 0.0977 0.7003 0.9102 1.0
H H7 4 0.1160 0.0000 0.0600 1.0
H H8 4 0.1545 0.6010 0.3887 1.0
H H9 4 0.1611 0.5918 0.1351 1.0
H H10 4 0.1830 0.0599 0.9255 1.0
H H11 4 0.2304 0.6697 0.0665 1.0
H H12 4 0.2370 0.2120 0.5690 1.0
H H13 4 0.2637 0.1814 0.7556 1.0
H H14 4 0.2660 0.6950 0.2600 1.0
H H15 4 0.3297 0.5540 0.9176 1.0
H H16 4 0.3328 0.0949 0.6918 1.0
H H17 4 0.3513 0.1104 0.4500 1.0
H H18 4 0.3865 0.1802 0.9174 1.0
H H19 4 0.4090 0.0050 0.2950 1.0
H H20 4 0.4427 0.7200 0.5640 1.0
H H21 4 0.4461 0.1337 0.1345 1.0
H H22 4 0.4589 0.1025 0.8536 1.0
H H23 4 0.4742 0.6533 0.2623 1.0
H H24 4 0.4990 0.1810 0.5872 1.0
C C25 4 0.0383 0.6859 0.6481 1.0
C C26 4 0.0539 0.7212 0.9605 1.0
C C27 4 0.1073 0.7113 0.5676 1.0
C C28 4 0.1868 0.6857 0.1179 1.0
C C29 4 0.1892 0.5422 0.4476 1.0
C C30 4 0.2153 0.0804 0.3690 1.0
C C31 4 0.2928 0.5855 0.4655 1.0
C C32 4 0.3117 0.1919 0.7091 1.0
C C33 4 0.3203 0.0463 0.3922 1.0
C C34 4 0.3947 0.2199 0.2689 1.0
C C35 4 0.4358 0.1971 0.8734 1.0
C C36 4 0.4700 0.1982 0.1954 1.0
N N37 4 0.1486 0.5636 0.5496 1.0
N N38 4 0.3624 0.0670 0.2910 1.0
O O39 4 0.0069 0.6812 0.1885 1.0
O O40 4 0.0159 0.1782 0.0888 1.0
O O41 4 0.1725 0.1203 0.4440 1.0
O O42 4 0.1750 0.0622 0.2704 1.0
O O43 4 0.2342 0.7468 0.7155 1.0
O O44 4 0.2737 0.2329 0.1101 1.0
O O45 4 0.3303 0.6217 0.3861 1.0
O O46 4 0.3372 0.5795 0.5642 1.0
O O47 4 0.4890 0.7234 0.0630 1.0
O O48 4 0.4941 0.1634 0.6540 1.0
]
|
[0.271,0.438,0.424,0.158,0.574,0.684,0.434,0.823,0.643,0.63,0.158,0.623,0.216,0.589,0.176,0.503,0.216,0.767,0.577,0.679,1.0,0.51,0.507,0.457,0.436,0.392,0.384,0.369,0.368,0.352,0.344,0.341,0.33,0.313,0.312,0.31,0.303,0.294,0.29,0.275]
|
COD
|
2229732
|
C15H17FO3S
|
data_[H68C60S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5830]
_cell_length_b [26.8790]
_cell_length_c [10.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15SO3F]
_chemical_formula_sum '[H68 C60 S4 O12 F4]'
_cell_volume [1364.0307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0020 0.1741 0.7840 1.0
H H1 4 0.0081 0.1083 0.3083 1.0
H H2 4 0.0544 0.6981 0.5914 1.0
H H3 4 0.1792 0.2431 0.3415 1.0
H H4 4 0.2179 0.5183 0.3334 1.0
H H5 4 0.2623 0.1723 0.1813 1.0
H H6 4 0.2655 0.6916 0.3536 1.0
H H7 4 0.2871 0.0040 0.7119 1.0
H H8 4 0.3080 0.2386 0.5924 1.0
H H9 4 0.3211 0.7160 0.2295 1.0
H H10 4 0.3631 0.0558 0.3277 1.0
H H11 4 0.3891 0.1320 0.9648 1.0
H H12 4 0.3969 0.0313 0.8673 1.0
H H13 4 0.4175 0.2177 0.8739 1.0
H H14 4 0.4262 0.1395 0.7457 1.0
H H15 4 0.4291 0.7273 0.9268 1.0
H H16 4 0.4977 0.6332 0.2843 1.0
C C17 4 0.0068 0.5427 0.7697 1.0
C C18 4 0.0903 0.1862 0.8869 1.0
C C19 4 0.1145 0.5746 0.7092 1.0
C C20 4 0.1669 0.1033 0.4005 1.0
C C21 4 0.1930 0.1268 0.5254 1.0
C C22 4 0.2450 0.0124 0.7908 1.0
C C23 4 0.2480 0.1437 0.9911 1.0
C C24 4 0.2848 0.2289 0.9055 1.0
C C25 4 0.3741 0.0725 0.4111 1.0
C C26 4 0.3751 0.5912 0.8258 1.0
C C27 4 0.3969 0.1611 0.1511 1.0
C C28 4 0.4034 0.5674 0.9515 1.0
C C29 4 0.4101 0.7039 0.3323 1.0
C C30 4 0.4154 0.1224 0.6628 1.0
C C31 4 0.4385 0.2466 0.0641 1.0
S S32 4 0.0363 0.0918 0.9749 1.0
O O33 4 0.1779 0.5380 0.9175 1.0
O O34 4 0.1802 0.6084 0.4968 1.0
O O35 4 0.2103 0.0522 0.0638 1.0
F F36 4 0.0173 0.6563 0.9889 1.0
]
|
[0.6,0.72,0.073,0.208,0.569,0.848,0.49,0.217,0.44,0.679,0.447,0.213,0.255,0.226,0.989,0.208,0.507,0.392,0.205,0.496,1.0,0.846,0.816,0.749,0.737,0.714,0.71,0.681,0.484,0.442,0.416,0.367,0.362,0.339,0.322,0.306,0.299,0.296,0.249,0.241]
|
COD
|
2227106
|
H16Na2O8P2S6Sr
|
data_[Na8Sr4P8H64S24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9010]
_cell_length_b [9.3282]
_cell_length_c [14.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2SrP2H16(S3O4)2]
_chemical_formula_sum '[Na8 Sr4 P8 H64 S24 O32]'
_cell_volume [1781.7108]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1875 0.2500 1.0
Na Na1 4 0.2500 0.2500 0.0000 1.0
Sr Sr2 4 0.0000 0.2536 0.7500 1.0
P P3 8 0.2041 0.7635 0.0450 1.0
H H4 8 0.0390 0.0140 0.9070 1.0
H H5 8 0.0500 0.3050 0.9770 1.0
H H6 8 0.0550 0.0270 0.6270 1.0
H H7 8 0.0960 0.5860 0.4520 1.0
H H8 8 0.1270 0.5420 0.1970 1.0
H H9 8 0.1380 0.5000 0.7920 1.0
H H10 8 0.1980 0.0750 0.8300 1.0
H H11 8 0.2180 0.2170 0.7860 1.0
S S12 8 0.0729 0.3283 0.4560 1.0
S S13 8 0.1899 0.0240 0.5643 1.0
S S14 8 0.2185 0.1674 0.3157 1.0
O O15 8 0.0086 0.9687 0.1436 1.0
O O16 8 0.0876 0.3335 0.9466 1.0
O O17 8 0.0979 0.4700 0.7305 1.0
O O18 8 0.1870 0.1707 0.8244 1.0
]
|
[0.738,0.792,0.526,0.517,0.398,0.446,0.713,0.779,0.309,0.257,0.417,0.798,0.526,0.363,0.809,0.453,0.928,0.257,0.546,0.453,1.0,0.861,0.839,0.761,0.72,0.675,0.647,0.608,0.552,0.517,0.509,0.507,0.505,0.491,0.479,0.479,0.463,0.444,0.436,0.418]
|
COD
|
2203287
|
C22H34Cl2N6NiO8
|
data_[Ni2H68C44N12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2090]
_cell_length_b [11.6170]
_cell_length_c [11.9160]
_cell_angle_alpha [87.6330]
_cell_angle_beta [75.9400]
_cell_angle_gamma [88.5010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH34C22N6(ClO4)2]
_chemical_formula_sum '[Ni2 H68 C44 N12 Cl4 O16]'
_cell_volume [1369.5167]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.0000 0.0000 1.0
Ni Ni1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0129 0.2009 0.1058 1.0
H H3 2 0.0457 0.4008 0.9150 1.0
H H4 2 0.0564 0.1970 0.6520 1.0
H H5 2 0.0661 0.2338 0.4240 1.0
H H6 2 0.0928 0.9036 0.5057 1.0
H H7 2 0.0983 0.9975 0.9205 1.0
H H8 2 0.1180 0.2880 0.2308 1.0
H H9 2 0.1459 0.8865 0.0691 1.0
H H10 2 0.1519 0.7306 0.3629 1.0
H H11 2 0.1539 0.5072 0.4397 1.0
H H12 2 0.1548 0.2623 0.7906 1.0
H H13 2 0.1561 0.5971 0.6294 1.0
H H14 2 0.1585 0.5212 0.1046 1.0
H H15 2 0.1945 0.9956 0.2343 1.0
H H16 2 0.1992 0.9920 0.6296 1.0
H H17 2 0.2105 0.4733 0.6554 1.0
H H18 2 0.2222 0.0289 0.8180 1.0
H H19 2 0.2322 0.3969 0.4691 1.0
H H20 2 0.2676 0.0481 0.0511 1.0
H H21 2 0.2788 0.8122 0.0536 1.0
H H22 2 0.2864 0.5957 0.7730 1.0
H H23 2 0.3083 0.8996 0.2239 1.0
H H24 2 0.3177 0.6178 0.4710 1.0
H H25 2 0.3417 0.6824 0.6679 1.0
H H26 2 0.3513 0.1402 0.2118 1.0
H H27 2 0.3600 0.6317 0.2751 1.0
H H28 2 0.3691 0.5593 0.1653 1.0
H H29 2 0.3814 0.0536 0.3082 1.0
H H30 2 0.3845 0.8623 0.7596 1.0
H H31 2 0.4218 0.3289 0.3333 1.0
H H32 2 0.4232 0.7956 0.8642 1.0
H H33 2 0.4418 0.4674 0.7027 1.0
H H34 2 0.4512 0.0275 0.8172 1.0
H H35 2 0.4695 0.3932 0.2128 1.0
C C36 2 0.0066 0.3753 0.8579 1.0
C C37 2 0.0084 0.8213 0.8161 1.0
C C38 2 0.0127 0.2531 0.7020 1.0
C C39 2 0.0231 0.1992 0.3740 1.0
C C40 2 0.0545 0.2312 0.2588 1.0
C C41 2 0.0711 0.8830 0.5842 1.0
C C42 2 0.0713 0.2920 0.7842 1.0
C C43 2 0.1029 0.9065 0.7756 1.0
C C44 2 0.1121 0.7029 0.3073 1.0
C C45 2 0.1166 0.5790 0.1530 1.0
C C46 2 0.1349 0.9362 0.6587 1.0
C C47 2 0.1680 0.9657 0.8586 1.0
C C48 2 0.1781 0.6184 0.2350 1.0
C C49 2 0.2370 0.5499 0.6242 1.0
C C50 2 0.2410 0.8841 0.0301 1.0
C C51 2 0.2433 0.4740 0.4340 1.0
C C52 2 0.2878 0.9766 0.1975 1.0
C C53 2 0.3153 0.5733 0.2428 1.0
C C54 2 0.3270 0.6017 0.6905 1.0
C C55 2 0.3805 0.0622 0.2270 1.0
C C56 2 0.3876 0.8681 0.8399 1.0
C C57 2 0.4365 0.4044 0.2951 1.0
N N58 2 0.2537 0.8849 0.9081 1.0
N N59 2 0.3096 0.9823 0.0693 1.0
N N60 2 0.3102 0.4658 0.3144 1.0
N N61 2 0.3154 0.5446 0.5018 1.0
N N62 2 0.4567 0.5359 0.6621 1.0
N N63 2 0.4825 0.9624 0.8480 1.0
Cl Cl64 2 0.3683 0.2959 0.9517 1.0
Cl Cl65 2 0.4686 0.1867 0.5732 1.0
O O66 2 0.2580 0.2180 0.9704 1.0
O O67 2 0.3469 0.3912 0.8800 1.0
O O68 2 0.3812 0.3315 0.0565 1.0
O O69 2 0.3930 0.7962 0.4239 1.0
O O70 2 0.4003 0.2942 0.5989 1.0
O O71 2 0.4139 0.0999 0.6561 1.0
O O72 2 0.4634 0.1562 0.4631 1.0
O O73 2 0.4846 0.2315 0.8992 1.0
]
|
[0.272,0.285,0.265,0.225,0.438,0.215,0.329,0.294,0.273,0.387,0.262,0.443,0.395,0.425,0.294,0.237,0.532,0.296,0.223,0.402,1.0,0.695,0.508,0.461,0.301,0.291,0.284,0.28,0.278,0.278,0.27,0.265,0.253,0.245,0.242,0.235,0.23,0.23,0.23,0.227]
|
COD
|
2013413
|
C25H36N8S4
|
data_[H144C100S16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0440]
_cell_length_b [8.8140]
_cell_length_c [18.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H36C25(SN2)4]
_chemical_formula_sum '[H144 C100 S16 N32]'
_cell_volume [3101.9279]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0004 0.1438 0.5346 1.0
H H1 8 0.0012 0.1269 0.1649 1.0
H H2 8 0.0165 0.2676 0.0313 1.0
H H3 8 0.0353 0.3323 0.2910 1.0
H H4 8 0.0660 0.2408 0.1991 1.0
H H5 8 0.0737 0.8576 0.5437 1.0
H H6 8 0.0892 0.2427 0.9393 1.0
H H7 8 0.1058 0.4760 0.0493 1.0
H H8 8 0.1453 0.4720 0.9968 1.0
H H9 8 0.1642 0.6483 0.5648 1.0
H H10 8 0.1645 0.1200 0.5601 1.0
H H11 8 0.1883 0.3664 0.3245 1.0
H H12 8 0.1975 0.0108 0.6956 1.0
H H13 8 0.2044 0.2702 0.6019 1.0
H H14 8 0.2115 0.0443 0.9225 1.0
H H15 8 0.2212 0.4932 0.7413 1.0
H H16 8 0.2257 0.1847 0.5436 1.0
H H17 8 0.2426 0.1538 0.7407 1.0
C C18 8 0.0367 0.2060 0.0050 1.0
C C19 8 0.0373 0.1741 0.2135 1.0
C C20 8 0.0524 0.3117 0.6881 1.0
C C21 8 0.0683 0.3064 0.9655 1.0
C C22 8 0.0832 0.0935 0.7523 1.0
C C23 8 0.1262 0.5888 0.5245 1.0
C C24 8 0.1402 0.1584 0.8191 1.0
C C25 8 0.1518 0.3139 0.8123 1.0
C C26 8 0.1718 0.0356 0.8721 1.0
C C27 8 0.2099 0.1723 0.5832 1.0
C C28 8 0.2347 0.4194 0.3471 1.0
C C29 8 0.2441 0.0575 0.7179 1.0
C C30 4 0.0000 0.2674 0.2500 1.0
S S31 8 0.0016 0.4309 0.8916 1.0
S S32 8 0.2265 0.4016 0.8894 1.0
N N33 8 0.0371 0.1656 0.6850 1.0
N N34 8 0.0835 0.0568 0.2670 1.0
N N35 8 0.1076 0.3900 0.7472 1.0
N N36 8 0.1382 0.0920 0.3415 1.0
]
|
[0.61,0.89,0.378,0.75,0.972,0.724,0.117,0.546,0.52,0.147,0.471,0.665,0.194,0.296,0.485,0.456,0.579,0.713,0.819,0.374,1.0,0.888,0.578,0.526,0.376,0.356,0.328,0.319,0.277,0.269,0.242,0.231,0.212,0.2,0.192,0.191,0.186,0.171,0.169,0.167]
|
COD
|
2012281
|
H5NO5
|
data_[H40N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4840]
_cell_length_b [12.9200]
_cell_length_c [10.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5NO5]
_chemical_formula_sum '[H40 N8 O40]'
_cell_volume [803.0963]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0620 0.2170 0.6050 1.0
H H1 4 0.0750 0.6940 0.8320 1.0
H H2 4 0.1010 0.1620 0.2350 1.0
H H3 4 0.1240 0.0410 0.2550 1.0
H H4 4 0.2030 0.1160 0.3650 1.0
H H5 4 0.2980 0.7300 0.5600 1.0
H H6 4 0.4010 0.6010 0.2820 1.0
H H7 4 0.4230 0.7070 0.2510 1.0
H H8 4 0.4470 0.6570 0.6570 1.0
H H9 4 0.4580 0.1700 0.1140 1.0
N N10 4 0.1075 0.0813 0.9048 1.0
N N11 4 0.3057 0.0385 0.6046 1.0
O O12 4 0.0323 0.7385 0.8732 1.0
O O13 4 0.0715 0.5731 0.7157 1.0
O O14 4 0.1752 0.1701 0.9513 1.0
O O15 4 0.1816 0.1120 0.2920 1.0
O O16 4 0.2092 0.0035 0.9699 1.0
O O17 4 0.2656 0.5375 0.0312 1.0
O O18 4 0.2825 0.1288 0.5548 1.0
O O19 4 0.3704 0.0299 0.7333 1.0
O O20 4 0.4188 0.7181 0.6324 1.0
O O21 4 0.4209 0.6659 0.3118 1.0
]
|
[0.152,0.345,0.231,0.249,0.439,0.537,0.382,0.705,0.374,0.636,0.578,0.542,0.348,0.337,0.685,0.321,0.667,0.285,0.439,0.404,1.0,0.427,0.311,0.263,0.209,0.195,0.172,0.17,0.153,0.151,0.145,0.144,0.135,0.129,0.116,0.11,0.1,0.093,0.092,0.084]
|
COD
|
1552105
|
C8H20BO10
|
data_[B2H40C16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0809]
_cell_length_b [16.7912]
_cell_length_c [6.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [BH20(C4O5)2]
_chemical_formula_sum '[B2 H40 C16 O20]'
_cell_volume [772.8411]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.0000 0.0000 0.3784 1.0
H H1 4 0.0183 0.5940 0.5963 1.0
H H2 4 0.0713 0.1758 0.6542 1.0
H H3 4 0.0850 0.6625 0.7431 1.0
H H4 4 0.1218 0.5734 0.8028 1.0
H H5 4 0.1600 0.2871 0.1460 1.0
H H6 4 0.1800 0.4259 0.1530 1.0
H H7 4 0.1810 0.8220 0.9680 1.0
H H8 4 0.2144 0.6588 0.3042 1.0
H H9 4 0.2230 0.4910 0.2990 1.0
H H10 4 0.2265 0.2255 0.5399 1.0
C C11 4 0.0396 0.1291 0.2665 1.0
C C12 4 0.1148 0.6106 0.6908 1.0
C C13 4 0.1948 0.1740 0.5934 1.0
C C14 4 0.1961 0.1134 0.4198 1.0
O O15 4 0.0139 0.1911 0.1713 1.0
O O16 4 0.0687 0.9336 0.2442 1.0
O O17 4 0.1484 0.0359 0.4997 1.0
O O18 4 0.1638 0.4794 0.1802 1.0
O O19 4 0.2299 0.3292 0.1250 1.0
]
|
[0.176,0.327,0.5,0.5,0.182,0.192,0.489,0.489,0.543,0.543,0.532,0.532,0.285,0.421,0.421,0.456,0.456,0.934,0.812,0.812,1.0,0.972,0.945,0.937,0.852,0.643,0.638,0.63,0.56,0.549,0.51,0.505,0.493,0.486,0.479,0.444,0.441,0.429,0.425,0.423]
|
COD
|
2013625
|
C13H7ClF3NO2S
|
data_[H14C26S2N2Cl2O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1953]
_cell_length_b [8.4763]
_cell_length_c [11.8110]
_cell_angle_alpha [84.3500]
_cell_angle_beta [88.0500]
_cell_angle_gamma [70.0600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C13SNClO2F3]
_chemical_formula_sum '[H14 C26 S2 N2 Cl2 O4 F6]'
_cell_volume [673.8728]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0244 0.6486 0.9324 1.0
H H1 2 0.1167 0.6396 0.2985 1.0
H H2 2 0.1854 0.4734 0.4687 1.0
H H3 2 0.2091 0.7525 0.0440 1.0
H H4 2 0.2778 0.0233 0.7749 1.0
H H5 2 0.3157 0.8355 0.6119 1.0
H H6 2 0.4637 0.1285 0.8859 1.0
C C7 2 0.0167 0.1264 0.8549 1.0
C C8 2 0.0369 0.2844 0.0078 1.0
C C9 2 0.0719 0.7770 0.0584 1.0
C C10 2 0.1574 0.6808 0.3618 1.0
C C11 2 0.1761 0.8402 0.3492 1.0
C C12 2 0.1965 0.5824 0.4633 1.0
C C13 2 0.2161 0.0906 0.8345 1.0
C C14 2 0.2344 0.2476 0.9863 1.0
C C15 2 0.2390 0.8915 0.4451 1.0
C C16 2 0.2517 0.6398 0.5581 1.0
C C17 2 0.2751 0.7952 0.5482 1.0
C C18 2 0.2794 0.5381 0.6695 1.0
C C19 2 0.3266 0.1520 0.9001 1.0
S S20 2 0.1198 0.9701 0.2201 1.0
N N21 2 0.2727 0.0537 0.4400 1.0
Cl Cl22 2 0.3736 0.3220 0.0709 1.0
O O23 2 0.2784 0.1130 0.5284 1.0
O O24 2 0.2988 0.1188 0.3469 1.0
F F25 2 0.1060 0.5509 0.7204 1.0
F F26 2 0.3657 0.3737 0.6601 1.0
F F27 2 0.3844 0.5801 0.7423 1.0
]
|
[0.27,0.293,0.356,0.307,0.456,0.339,0.171,0.292,0.248,0.271,0.553,0.521,0.49,0.45,0.495,0.424,0.493,0.477,0.507,0.58,1.0,0.849,0.761,0.562,0.505,0.473,0.468,0.453,0.43,0.429,0.42,0.419,0.391,0.371,0.351,0.327,0.327,0.32,0.319,0.296]
|
COD
|
2008081
|
C12H11N3O4
|
data_[H44C48N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0323]
_cell_length_b [23.9443]
_cell_length_c [3.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C12N3O4]
_chemical_formula_sum '[H44 C48 N12 O16]'
_cell_volume [1183.5094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0793 0.1640 0.7190 1.0
H H1 8 0.0803 0.0800 0.2360 1.0
H H2 8 0.1420 0.7175 0.6950 1.0
H H3 8 0.1754 0.5033 0.1430 1.0
H H4 8 0.2424 0.6380 0.9600 1.0
H H5 4 0.0113 0.7500 0.1330 1.0
C C6 8 0.0478 0.0469 0.1378 1.0
C C7 8 0.0560 0.5486 0.9477 1.0
C C8 8 0.1035 0.5014 0.0863 1.0
C C9 8 0.1066 0.2012 0.6596 1.0
C C10 8 0.1132 0.6018 0.8882 1.0
C C11 4 0.0570 0.2500 0.7456 1.0
C C12 4 0.2382 0.2500 0.4062 1.0
N N13 8 0.1965 0.2000 0.4912 1.0
N N14 4 0.1744 0.7500 0.7225 1.0
O O15 8 0.0730 0.6424 0.7575 1.0
O O16 8 0.2096 0.6005 0.9893 1.0
]
|
[0.585,0.275,0.305,0.534,0.788,0.556,0.264,0.558,0.231,0.586,0.934,0.716,0.086,0.811,0.462,0.54,0.725,0.908,0.773,0.955,1.0,0.835,0.8,0.598,0.568,0.522,0.521,0.51,0.471,0.413,0.272,0.238,0.228,0.209,0.199,0.189,0.171,0.168,0.163,0.148]
|
COD
|
2015870
|
C24H33N3O3S
|
data_[H264C192S8N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7735]
_cell_length_b [24.4098]
_cell_length_c [19.7439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H33C24S(NO)3]
_chemical_formula_sum '[H264 C192 S8 N24 O24]'
_cell_volume [4699.5732]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0103 0.0144 0.4316 1.0
H H1 4 0.0214 0.7233 0.6101 1.0
H H2 4 0.0273 0.1574 0.3954 1.0
H H3 4 0.0287 0.6578 0.2875 1.0
H H4 4 0.0293 0.1603 0.5619 1.0
H H5 4 0.0534 0.0651 0.7559 1.0
H H6 4 0.0585 0.7492 0.9379 1.0
H H7 4 0.0607 0.1390 0.7108 1.0
H H8 4 0.0644 0.2034 0.7256 1.0
H H9 4 0.0648 0.0600 0.4851 1.0
H H10 4 0.0708 0.1829 0.9378 1.0
H H11 4 0.0720 0.5706 0.0622 1.0
H H12 4 0.0750 0.5491 0.5840 1.0
H H13 4 0.0957 0.0475 0.0751 1.0
H H14 4 0.1080 0.2467 0.9348 1.0
H H15 4 0.1145 0.5853 0.9243 1.0
H H16 4 0.1168 0.1458 0.0739 1.0
H H17 4 0.1339 0.6457 0.2304 1.0
H H18 4 0.1404 0.6959 0.7184 1.0
H H19 4 0.1442 0.6315 0.7335 1.0
H H20 4 0.1626 0.6742 0.7949 1.0
H H21 4 0.1645 0.0956 0.1817 1.0
H H22 4 0.1645 0.1472 0.4427 1.0
H H23 4 0.1650 0.2372 0.8218 1.0
H H24 4 0.1727 0.1560 0.3627 1.0
H H25 4 0.1727 0.6356 0.6003 1.0
H H26 4 0.1850 0.0561 0.0110 1.0
H H27 4 0.2065 0.7205 0.3057 1.0
H H28 4 0.2109 0.0354 0.6105 1.0
H H29 4 0.2310 0.0127 0.3771 1.0
H H30 4 0.2334 0.7124 0.1584 1.0
H H31 4 0.2412 0.1503 0.0253 1.0
H H32 4 0.2418 0.7216 0.0786 1.0
H H33 4 0.2574 0.1972 0.8698 1.0
H H34 4 0.2688 0.6118 0.4570 1.0
H H35 4 0.2791 0.0485 0.1846 1.0
H H36 4 0.2919 0.0679 0.3474 1.0
H H37 4 0.2965 0.0583 0.4277 1.0
H H38 4 0.2970 0.5055 0.1602 1.0
H H39 4 0.3086 0.7345 0.6312 1.0
H H40 4 0.3203 0.6736 0.3015 1.0
H H41 4 0.3297 0.7040 0.4752 1.0
H H42 4 0.3416 0.1264 0.2566 1.0
H H43 4 0.3431 0.6203 0.1486 1.0
H H44 4 0.3476 0.5995 0.9121 1.0
H H45 4 0.3527 0.6294 0.0688 1.0
H H46 4 0.3583 0.5179 0.0490 1.0
H H47 4 0.3779 0.5519 0.7184 1.0
H H48 4 0.3832 0.6186 0.4031 1.0
H H49 4 0.3845 0.5930 0.7817 1.0
H H50 4 0.3894 0.1994 0.4191 1.0
H H51 4 0.3916 0.0290 0.7585 1.0
H H52 4 0.3993 0.5284 0.7940 1.0
H H53 4 0.4007 0.0453 0.5445 1.0
H H54 4 0.4064 0.0935 0.7708 1.0
H H55 4 0.4064 0.7158 0.4077 1.0
H H56 4 0.4091 0.6472 0.5982 1.0
H H57 4 0.4126 0.1634 0.7259 1.0
H H58 4 0.4347 0.6882 0.9102 1.0
H H59 4 0.4507 0.0144 0.0610 1.0
H H60 4 0.4528 0.0719 0.9238 1.0
H H61 4 0.4547 0.1120 0.2042 1.0
H H62 4 0.4630 0.2423 0.9148 1.0
H H63 4 0.4823 0.7139 0.0294 1.0
H H64 4 0.4878 0.0048 0.5945 1.0
H H65 4 0.4878 0.6151 0.1157 1.0
C C66 4 0.0056 0.5288 0.2105 1.0
C C67 4 0.0192 0.0538 0.4400 1.0
C C68 4 0.0376 0.1675 0.7439 1.0
C C69 4 0.0654 0.6659 0.9325 1.0
C C70 4 0.0720 0.2152 0.9084 1.0
C C71 4 0.0873 0.5360 0.2743 1.0
C C72 4 0.1034 0.0793 0.3868 1.0
C C73 4 0.1159 0.6672 0.7502 1.0
C C74 4 0.1177 0.7189 0.9322 1.0
C C75 4 0.1183 0.1403 0.3979 1.0
C C76 4 0.1222 0.6446 0.2798 1.0
C C77 4 0.1273 0.0094 0.8131 1.0
C C78 4 0.1388 0.5866 0.3050 1.0
C C79 4 0.1439 0.1070 0.8344 1.0
C C80 4 0.1506 0.6214 0.9245 1.0
C C81 4 0.1628 0.2041 0.8506 1.0
C C82 4 0.1715 0.5534 0.5829 1.0
C C83 4 0.1903 0.0478 0.0602 1.0
C C84 4 0.2125 0.5771 0.3646 1.0
C C85 4 0.2178 0.1447 0.0728 1.0
C C86 4 0.2282 0.6818 0.3169 1.0
C C87 4 0.2296 0.6050 0.5925 1.0
C C88 4 0.2432 0.0521 0.3845 1.0
C C89 4 0.2528 0.5081 0.5716 1.0
C C90 4 0.2562 0.7279 0.9238 1.0
C C91 4 0.2590 0.0867 0.1701 1.0
C C92 4 0.2801 0.1894 0.1166 1.0
C C93 4 0.2834 0.6196 0.4088 1.0
C C94 4 0.2882 0.6299 0.9169 1.0
C C95 4 0.2902 0.7265 0.1233 1.0
C C96 4 0.3040 0.0271 0.6309 1.0
C C97 4 0.3155 0.7152 0.4270 1.0
C C98 4 0.3301 0.1244 0.6457 1.0
C C99 4 0.3400 0.6827 0.9161 1.0
C C100 4 0.3462 0.1820 0.1786 1.0
C C101 4 0.3506 0.2223 0.6684 1.0
C C102 4 0.3600 0.1255 0.2079 1.0
C C103 4 0.3693 0.6120 0.5909 1.0
C C104 4 0.3901 0.2337 0.2091 1.0
C C105 4 0.3935 0.5160 0.5692 1.0
C C106 4 0.3957 0.0137 0.5748 1.0
C C107 4 0.4000 0.6347 0.1137 1.0
C C108 4 0.4205 0.5588 0.7640 1.0
C C109 4 0.4257 0.6951 0.1258 1.0
C C110 4 0.4264 0.0634 0.7394 1.0
C C111 4 0.4511 0.5673 0.5784 1.0
C C112 4 0.4668 0.2427 0.2745 1.0
C C113 4 0.4774 0.2186 0.4242 1.0
S S114 4 0.2231 0.5086 0.3865 1.0
S S115 4 0.2665 0.2425 0.5928 1.0
N N116 4 0.0979 0.0628 0.7961 1.0
N N117 4 0.1183 0.1576 0.8079 1.0
N N118 4 0.2294 0.6741 0.3907 1.0
N N119 4 0.2684 0.0913 0.0967 1.0
N N120 4 0.3520 0.0738 0.6731 1.0
N N121 4 0.3741 0.1681 0.6853 1.0
O O122 4 0.0279 0.0769 0.3194 1.0
O O123 4 0.0289 0.5157 0.8138 1.0
O O124 4 0.2074 0.1000 0.8900 1.0
O O125 4 0.2722 0.1316 0.5892 1.0
O O126 4 0.4927 0.2121 0.7986 1.0
O O127 4 0.4941 0.6956 0.1949 1.0
]
|
[0.259,0.161,0.243,0.22,0.222,0.634,0.682,0.409,0.316,0.355,0.202,0.442,0.329,0.209,0.436,0.218,0.325,0.238,0.259,0.692,1.0,0.576,0.517,0.45,0.297,0.234,0.211,0.21,0.202,0.179,0.175,0.165,0.163,0.159,0.156,0.15,0.148,0.146,0.133,0.13]
|
COD
|
2206257
|
C36H31ClF12IrN7P2
|
data_[P8H124Ir4C144N28Cl4F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3701]
_cell_length_b [19.4632]
_cell_length_c [17.7735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H31IrC36N7ClF12]
_chemical_formula_sum '[P8 H124 Ir4 C144 N28 Cl4 F48]'
_cell_volume [3827.1543]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1003 0.6283 0.6875 1.0
P P1 4 0.2505 0.0906 0.4692 1.0
H H2 4 0.0010 0.0677 0.6622 1.0
H H3 4 0.0152 0.1779 0.3219 1.0
H H4 4 0.0177 0.0318 0.1634 1.0
H H5 4 0.0245 0.5014 0.1227 1.0
H H6 4 0.0585 0.0688 0.5901 1.0
H H7 4 0.0724 0.2273 0.0469 1.0
H H8 4 0.0804 0.2137 0.6762 1.0
H H9 4 0.0893 0.0159 0.9526 1.0
H H10 4 0.0993 0.1250 0.9875 1.0
H H11 4 0.1053 0.0819 0.2819 1.0
H H12 4 0.1064 0.7116 0.0844 1.0
H H13 4 0.1312 0.6002 0.0433 1.0
H H14 4 0.1618 0.7206 0.2548 1.0
H H15 4 0.1913 0.2305 0.7443 1.0
H H16 4 0.1930 0.6981 0.5331 1.0
H H17 4 0.2106 0.1908 0.6714 1.0
H H18 4 0.2392 0.2245 0.9218 1.0
H H19 4 0.2406 0.1293 0.8433 1.0
H H20 4 0.2479 0.5821 0.9533 1.0
H H21 4 0.2954 0.1629 0.2427 1.0
H H22 4 0.3234 0.0606 0.1839 1.0
Ir Ir23 4 0.3421 0.6767 0.4102 1.0
H H24 4 0.3806 0.5734 0.8789 1.0
H H25 4 0.4051 0.2475 0.0205 1.0
H H26 4 0.4071 0.5004 0.6095 1.0
H H27 4 0.4138 0.0609 0.8629 1.0
H H28 4 0.4206 0.5598 0.1769 1.0
H H29 4 0.4392 0.5523 0.0926 1.0
H H30 4 0.4485 0.0575 0.3373 1.0
H H31 4 0.4506 0.1795 0.7583 1.0
H H32 4 0.4818 0.7198 0.2858 1.0
H H33 4 0.4967 0.0752 0.7096 1.0
C C34 4 0.0182 0.5697 0.3192 1.0
C C35 4 0.0194 0.6568 0.2249 1.0
C C36 4 0.0346 0.0998 0.2512 1.0
C C37 4 0.0544 0.0442 0.6362 1.0
C C38 4 0.1234 0.1940 0.0745 1.0
C C39 4 0.1246 0.5964 0.3633 1.0
C C40 4 0.1257 0.6823 0.2713 1.0
C C41 4 0.1398 0.1325 0.0386 1.0
C C42 4 0.1514 0.7034 0.0477 1.0
C C43 4 0.1620 0.5065 0.4723 1.0
C C44 4 0.1644 0.2260 0.6892 1.0
C C45 4 0.1668 0.6371 0.0237 1.0
C C46 4 0.1741 0.0402 0.6868 1.0
C C47 4 0.1818 0.2067 0.1511 1.0
C C48 4 0.1922 0.5648 0.4361 1.0
C C49 4 0.2036 0.7426 0.5169 1.0
C C50 4 0.2165 0.0819 0.0785 1.0
C C51 4 0.2360 0.6264 0.9698 1.0
C C52 4 0.2421 0.0185 0.0391 1.0
C C53 4 0.2564 0.1557 0.1913 1.0
C C54 4 0.2735 0.0941 0.1559 1.0
C C55 4 0.2872 0.6821 0.9409 1.0
C C56 4 0.3066 0.1960 0.9297 1.0
C C57 4 0.3078 0.1397 0.8825 1.0
C C58 4 0.3518 0.5164 0.5660 1.0
C C59 4 0.3623 0.6766 0.8838 1.0
C C60 4 0.3780 0.5744 0.5282 1.0
C C61 4 0.4020 0.6149 0.8598 1.0
C C62 4 0.4067 0.2096 0.9888 1.0
C C63 4 0.4109 0.0987 0.8944 1.0
C C64 4 0.4617 0.7383 0.8048 1.0
C C65 4 0.4691 0.6474 0.1344 1.0
C C66 4 0.4702 0.5729 0.1423 1.0
C C67 4 0.4744 0.6159 0.8066 1.0
C C68 4 0.4910 0.6151 0.5463 1.0
C C69 4 0.4971 0.1780 0.7217 1.0
N N70 4 0.1777 0.6531 0.3391 1.0
N N71 4 0.2687 0.0387 0.7262 1.0
N N72 4 0.2694 0.7474 0.9639 1.0
N N73 4 0.2966 0.5978 0.4662 1.0
N N74 4 0.3936 0.7379 0.8572 1.0
N N75 4 0.4687 0.7060 0.1294 1.0
N N76 4 0.4943 0.6701 0.4981 1.0
Cl Cl77 4 0.4241 0.5970 0.3384 1.0
F F78 4 0.0222 0.6941 0.6499 1.0
F F79 4 0.0237 0.0883 0.8139 1.0
F F80 4 0.0977 0.5999 0.6022 1.0
F F81 4 0.1020 0.6566 0.7723 1.0
F F82 4 0.1065 0.0944 0.4477 1.0
F F83 4 0.1756 0.5623 0.7240 1.0
F F84 4 0.2216 0.6696 0.6879 1.0
F F85 4 0.2448 0.0331 0.4034 1.0
F F86 4 0.2458 0.0324 0.5311 1.0
F F87 4 0.2526 0.1477 0.4047 1.0
F F88 4 0.2550 0.1479 0.5335 1.0
F F89 4 0.3932 0.0875 0.4892 1.0
]
|
[0.205,0.265,0.221,0.134,0.228,0.231,0.499,0.353,0.168,0.407,0.338,0.242,0.458,0.415,0.19,0.538,0.285,0.41,0.277,0.599,1.0,0.403,0.388,0.322,0.296,0.287,0.273,0.248,0.244,0.235,0.227,0.2,0.2,0.198,0.196,0.19,0.185,0.183,0.164,0.161]
|
COD
|
2102084
|
CuH20N2O14S2
|
data_[Cu2H40S4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3447]
_cell_length_b [12.2225]
_cell_length_c [9.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20S2(NO7)2]
_chemical_formula_sum '[Cu2 H40 S4 N4 O28]'
_cell_volume [677.0721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0030 0.6668 0.3640 1.0
H H2 4 0.0510 0.0950 0.2390 1.0
H H3 4 0.1180 0.6235 0.7440 1.0
H H4 4 0.2270 0.6720 0.0850 1.0
H H5 4 0.3050 0.5935 0.7200 1.0
H H6 4 0.3090 0.0550 0.9160 1.0
H H7 4 0.3130 0.1280 0.0180 1.0
H H8 4 0.3770 0.5860 0.1670 1.0
H H9 4 0.3910 0.6980 0.2210 1.0
H H10 4 0.4430 0.6740 0.0870 1.0
S S11 4 0.2568 0.1346 0.5802 1.0
N N12 4 0.3578 0.6583 0.1420 1.0
O O13 4 0.0294 0.6092 0.3426 1.0
O O14 4 0.0479 0.1790 0.5983 1.0
O O15 4 0.1778 0.6186 0.6866 1.0
O O16 4 0.2168 0.0670 0.4419 1.0
O O17 4 0.2829 0.0642 0.9940 1.0
O O18 4 0.3684 0.0678 0.7161 1.0
O O19 4 0.4041 0.2275 0.5701 1.0
]
|
[0.336,0.527,0.42,0.234,0.242,0.656,0.458,0.489,0.922,0.326,0.539,0.76,0.465,0.789,0.474,0.548,0.236,0.7,0.384,0.289,1.0,0.852,0.778,0.696,0.385,0.377,0.36,0.348,0.347,0.344,0.342,0.34,0.336,0.332,0.319,0.296,0.285,0.281,0.275,0.272]
|
COD
|
2013501
|
C22H26N2O4
|
data_[H104C88N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5558]
_cell_length_b [13.4054]
_cell_length_c [20.0304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C11NO2]
_chemical_formula_sum '[H104 C88 N8 O16]'
_cell_volume [2028.8496]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0245 0.7732 0.5722 1.0
H H1 4 0.0405 0.7936 0.2167 1.0
H H2 4 0.0433 0.5019 0.0273 1.0
H H3 4 0.0472 0.1050 0.7513 1.0
H H4 4 0.0704 0.1333 0.0013 1.0
H H5 4 0.0944 0.1244 0.2692 1.0
H H6 4 0.1031 0.4498 0.7518 1.0
H H7 4 0.1048 0.9081 0.6306 1.0
H H8 4 0.1088 0.0713 0.1979 1.0
H H9 4 0.1101 0.7361 0.9262 1.0
H H10 4 0.1106 0.8282 0.8754 1.0
H H11 4 0.1127 0.5497 0.6386 1.0
H H12 4 0.1203 0.8072 0.7573 1.0
H H13 4 0.1587 0.0761 0.6862 1.0
H H14 4 0.1603 0.9501 0.2796 1.0
H H15 4 0.1763 0.7217 0.3260 1.0
H H16 4 0.1887 0.5476 0.5640 1.0
H H17 4 0.1916 0.9822 0.8144 1.0
H H18 4 0.1990 0.4176 0.2666 1.0
H H19 4 0.2263 0.9888 0.5301 1.0
H H20 4 0.2330 0.7372 0.0318 1.0
H H21 4 0.2348 0.7087 0.1474 1.0
H H22 4 0.2349 0.5201 0.9253 1.0
H H23 4 0.2352 0.7772 0.6931 1.0
H H24 4 0.2353 0.5280 0.1188 1.0
H H25 4 0.2422 0.1789 0.4326 1.0
C C26 4 0.0024 0.8881 0.4076 1.0
C C27 4 0.0359 0.8404 0.0325 1.0
C C28 4 0.0385 0.8055 0.1700 1.0
C C29 4 0.0402 0.9524 0.4601 1.0
C C30 4 0.0405 0.4733 0.7929 1.0
C C31 4 0.0437 0.8840 0.6718 1.0
C C32 4 0.0782 0.2637 0.9012 1.0
C C33 4 0.0822 0.3741 0.3568 1.0
C C34 4 0.0832 0.3919 0.4261 1.0
C C35 4 0.1026 0.0489 0.7269 1.0
C C36 4 0.1279 0.8162 0.3882 1.0
C C37 4 0.1338 0.8076 0.9215 1.0
C C38 4 0.1530 0.7724 0.0599 1.0
C C39 4 0.1539 0.7553 0.1288 1.0
C C40 4 0.1771 0.0917 0.2378 1.0
C C41 4 0.1776 0.1272 0.9768 1.0
C C42 4 0.1799 0.8338 0.7170 1.0
C C43 4 0.2010 0.9444 0.4944 1.0
C C44 4 0.2084 0.4251 0.3137 1.0
C C45 4 0.2114 0.1916 0.9226 1.0
C C46 4 0.2188 0.5394 0.6113 1.0
C C47 4 0.2443 0.0010 0.7710 1.0
N N48 4 0.0963 0.3143 0.8475 1.0
N N49 4 0.1686 0.5204 0.8378 1.0
O O50 4 0.0211 0.8623 0.9658 1.0
O O51 4 0.0885 0.7575 0.3355 1.0
O O52 4 0.1497 0.3891 0.1295 1.0
O O53 4 0.1989 0.4555 0.4548 1.0
]
|
[0.261,0.21,0.248,0.246,0.208,0.344,0.461,0.257,0.297,0.21,0.502,0.317,0.305,0.358,0.48,0.197,0.301,0.526,0.202,0.165,1.0,0.93,0.892,0.849,0.846,0.829,0.504,0.489,0.437,0.436,0.397,0.364,0.351,0.336,0.336,0.308,0.306,0.288,0.276,0.275]
|
COD
|
2206717
|
C10H12F8N2OTe2
|
data_[Te8H48C40N8O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1509]
_cell_length_b [20.0739]
_cell_length_c [7.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2H12C10N2OF8]
_chemical_formula_sum '[Te8 H48 C40 N8 O4 F32]'
_cell_volume [1566.8807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1062 0.2020 0.0286 1.0
Te Te1 4 0.4796 0.0094 0.1888 1.0
H H2 4 0.1004 0.6143 0.0179 1.0
H H3 4 0.1173 0.0456 0.2191 1.0
H H4 4 0.1191 0.5355 0.4082 1.0
H H5 4 0.1362 0.1210 0.6126 1.0
H H6 4 0.2024 0.6991 0.2899 1.0
H H7 4 0.2254 0.6869 0.7683 1.0
H H8 4 0.2269 0.5317 0.9304 1.0
H H9 4 0.2312 0.0457 0.8155 1.0
H H10 4 0.3732 0.6425 0.4701 1.0
H H11 4 0.3993 0.1992 0.3901 1.0
H H12 4 0.4261 0.6352 0.9299 1.0
H H13 4 0.4302 0.1871 0.8716 1.0
C C14 4 0.0567 0.5833 0.9306 1.0
C C15 4 0.0666 0.0110 0.2539 1.0
C C16 4 0.0730 0.5052 0.3203 1.0
C C17 4 0.0832 0.0872 0.6462 1.0
C C18 4 0.1308 0.5345 0.8795 1.0
C C19 4 0.2831 0.7208 0.3556 1.0
C C20 4 0.2967 0.7124 0.8424 1.0
C C21 4 0.4152 0.6820 0.9377 1.0
C C22 4 0.4818 0.2197 0.4554 1.0
C C23 4 0.4998 0.2138 0.9450 1.0
N N24 4 0.1423 0.0429 0.7678 1.0
N N25 4 0.3838 0.6858 0.4616 1.0
O O26 4 0.4192 0.0440 0.9285 1.0
F F27 4 0.0332 0.6325 0.5249 1.0
F F28 4 0.0394 0.7359 0.9696 1.0
F F29 4 0.0913 0.1843 0.2523 1.0
F F30 4 0.2334 0.2308 0.6580 1.0
F F31 4 0.2487 0.1333 0.1031 1.0
F F32 4 0.3423 0.5649 0.6293 1.0
F F33 4 0.3562 0.5687 0.2558 1.0
F F34 4 0.4220 0.0433 0.6086 1.0
]
|
[0.298,0.225,0.257,0.339,0.762,0.161,0.668,0.325,0.649,0.755,0.301,0.999,0.203,0.352,0.356,0.388,0.763,0.585,0.519,0.649,1.0,0.808,0.596,0.542,0.519,0.492,0.467,0.439,0.436,0.419,0.419,0.394,0.368,0.359,0.358,0.349,0.335,0.334,0.327,0.325]
|
COD
|
2016778
|
C19H29NO
|
data_[H116C76N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3510]
_cell_length_b [42.3060]
_cell_length_c [7.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C19NO]
_chemical_formula_sum '[H116 C76 N4 O4]'
_cell_volume [1738.1657]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0529 0.8534 0.0450 1.0
H H1 2 0.0537 0.8842 0.1673 1.0
H H2 2 0.0578 0.6077 0.6800 1.0
H H3 2 0.0618 0.5562 0.7515 1.0
H H4 2 0.0645 0.4059 0.6119 1.0
H H5 2 0.0679 0.0299 0.5695 1.0
H H6 2 0.0726 0.3392 0.3484 1.0
H H7 2 0.0748 0.4011 0.2961 1.0
H H8 2 0.0766 0.1603 0.8859 1.0
H H9 2 0.0808 0.6567 0.9969 1.0
H H10 2 0.0837 0.7975 0.4678 1.0
H H11 2 0.1003 0.4559 0.7064 1.0
H H12 2 0.1110 0.9977 0.9626 1.0
H H13 2 0.1167 0.1150 0.6893 1.0
H H14 2 0.1172 0.4541 0.3972 1.0
H H15 2 0.1224 0.1094 0.0154 1.0
H H16 2 0.1235 0.8482 0.5812 1.0
H H17 2 0.1291 0.2059 0.3615 1.0
H H18 2 0.1300 0.6543 0.5162 1.0
H H19 2 0.1348 0.7185 0.0553 1.0
H H20 2 0.1488 0.6039 0.0904 1.0
H H21 2 0.1604 0.7019 0.3644 1.0
H H22 2 0.1615 0.0602 0.8416 1.0
H H23 2 0.1681 0.2944 0.5409 1.0
H H24 2 0.1731 0.8533 0.2873 1.0
H H25 2 0.1940 0.9461 0.0410 1.0
H H26 2 0.2268 0.7628 0.2509 1.0
H H27 2 0.2436 0.1746 0.4790 1.0
H H28 2 0.2507 0.4869 0.7602 1.0
H H29 2 0.2580 0.2056 0.6037 1.0
H H30 2 0.2581 0.4647 0.9378 1.0
H H31 2 0.2688 0.4480 0.2763 1.0
H H32 2 0.2770 0.4095 0.0145 1.0
H H33 2 0.2823 0.2549 0.0103 1.0
H H34 2 0.2848 0.5497 0.7161 1.0
H H35 2 0.2982 0.0247 0.2807 1.0
H H36 2 0.3238 0.9535 0.9035 1.0
H H37 2 0.3252 0.6009 0.8042 1.0
H H38 2 0.3464 0.3963 0.4007 1.0
H H39 2 0.3555 0.1979 0.1562 1.0
H H40 2 0.3635 0.0053 0.9879 1.0
H H41 2 0.3637 0.3546 0.6543 1.0
H H42 2 0.3713 0.7013 0.7395 1.0
H H43 2 0.3776 0.3585 0.1434 1.0
H H44 2 0.3801 0.1475 0.2924 1.0
H H45 2 0.3996 0.7105 0.1166 1.0
H H46 2 0.4002 0.5703 0.4478 1.0
H H47 2 0.4050 0.9400 0.4093 1.0
H H48 2 0.4147 0.6520 0.3027 1.0
H H49 2 0.4266 0.3022 0.2819 1.0
H H50 2 0.4304 0.0921 0.3736 1.0
H H51 2 0.4424 0.9011 0.1973 1.0
H H52 2 0.4498 0.9073 0.8787 1.0
H H53 2 0.4619 0.6483 0.8252 1.0
H H54 2 0.4635 0.8543 0.9723 1.0
H H55 2 0.4656 0.7609 0.2329 1.0
H H56 2 0.4887 0.6022 0.3953 1.0
H H57 2 0.4968 0.9957 0.5533 1.0
C C58 2 0.0056 0.6024 0.2975 1.0
C C59 2 0.0116 0.0505 0.5498 1.0
C C60 2 0.0211 0.6144 0.1051 1.0
C C61 2 0.0350 0.3405 0.4656 1.0
C C62 2 0.0450 0.8615 0.1668 1.0
C C63 2 0.0606 0.6498 0.1171 1.0
C C64 2 0.0657 0.3080 0.5736 1.0
C C65 2 0.0689 0.0687 0.7124 1.0
C C66 2 0.1383 0.5612 0.6638 1.0
C C67 2 0.1735 0.3160 0.8016 1.0
C C68 2 0.1872 0.3513 0.8319 1.0
C C69 2 0.1888 0.5965 0.6761 1.0
C C70 2 0.2086 0.3616 0.6352 1.0
C C71 2 0.2087 0.3975 0.6126 1.0
C C72 2 0.2186 0.4073 0.4123 1.0
C C73 2 0.2319 0.6091 0.4943 1.0
C C74 2 0.2455 0.4653 0.7996 1.0
C C75 2 0.2527 0.4430 0.4014 1.0
C C76 2 0.2581 0.1972 0.4794 1.0
C C77 2 0.2685 0.6453 0.5088 1.0
C C78 2 0.2745 0.6597 0.3127 1.0
C C79 2 0.2755 0.9934 0.0460 1.0
C C80 2 0.2898 0.7175 0.1690 1.0
C C81 2 0.2935 0.6955 0.3383 1.0
C C82 2 0.3214 0.9580 0.0351 1.0
C C83 2 0.3417 0.0044 0.2611 1.0
C C84 2 0.3625 0.7497 0.2781 1.0
C C85 2 0.3941 0.3640 0.0191 1.0
C C86 2 0.4106 0.3999 0.0048 1.0
C C87 2 0.4179 0.4108 0.8034 1.0
C C88 2 0.4422 0.5918 0.4906 1.0
C C89 2 0.4489 0.4469 0.7907 1.0
C C90 2 0.4578 0.9870 0.4236 1.0
C C91 2 0.4677 0.4535 0.5873 1.0
C C92 2 0.4782 0.6564 0.7057 1.0
C C93 2 0.4877 0.7413 0.5051 1.0
C C94 2 0.4883 0.2060 0.4701 1.0
C C95 2 0.4972 0.1923 0.2770 1.0
N N96 2 0.2522 0.2980 0.9569 1.0
N N97 2 0.4378 0.2592 0.3377 1.0
O O98 2 0.2261 0.2656 0.9045 1.0
O O99 2 0.4749 0.2917 0.3884 1.0
]
|
[0.739,0.572,0.175,0.57,0.574,0.279,0.276,0.348,0.023,0.154,0.743,0.313,0.715,0.159,0.307,0.45,0.287,0.572,0.172,0.632,1.0,0.957,0.827,0.62,0.558,0.532,0.521,0.433,0.397,0.394,0.385,0.201,0.19,0.176,0.159,0.153,0.148,0.134,0.131,0.128]
|
COD
|
2201743
|
C24H22N4O6
|
data_[H88C96N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.1880]
_cell_length_b [12.1380]
_cell_length_c [16.3540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C12N2O3]
_chemical_formula_sum '[H88 C96 N16 O24]'
_cell_volume [2220.8723]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0717 0.6352 0.0280 1.0
H H1 8 0.0738 0.6168 0.1746 1.0
H H2 8 0.1044 0.1606 0.8100 1.0
H H3 8 0.1050 0.0070 0.3615 1.0
H H4 8 0.1100 0.1378 0.9484 1.0
H H5 8 0.1102 0.1182 0.0732 1.0
H H6 8 0.1136 0.0913 0.2117 1.0
H H7 8 0.1418 0.7242 0.9140 1.0
H H8 8 0.1494 0.6884 0.2275 1.0
H H9 8 0.1530 0.0828 0.5554 1.0
H H10 8 0.2227 0.1714 0.6696 1.0
C C11 8 0.0006 0.5073 0.5448 1.0
C C12 8 0.0605 0.1042 0.8340 1.0
C C13 8 0.0637 0.0904 0.9169 1.0
C C14 8 0.0664 0.0606 0.0957 1.0
C C15 8 0.0682 0.0448 0.1789 1.0
C C16 8 0.1271 0.6918 0.0336 1.0
C C17 8 0.1673 0.7223 0.1119 1.0
C C18 8 0.1693 0.7452 0.9654 1.0
C C19 8 0.2016 0.1174 0.3971 1.0
C C20 8 0.2082 0.1396 0.5498 1.0
C C21 8 0.2476 0.1698 0.4718 1.0
C C22 8 0.2500 0.6927 0.6183 1.0
N N23 8 0.0052 0.5373 0.7132 1.0
N N24 8 0.1250 0.6692 0.1797 1.0
O O25 8 0.0058 0.5525 0.7933 1.0
O O26 8 0.1311 0.0320 0.4100 1.0
O O27 8 0.2236 0.1516 0.3287 1.0
]
|
[0.24,0.302,0.318,0.284,0.213,0.492,0.566,0.247,0.308,0.202,0.546,0.552,0.373,0.549,0.17,0.241,0.362,0.194,0.267,0.645,1.0,0.615,0.459,0.317,0.243,0.199,0.161,0.158,0.145,0.135,0.133,0.119,0.112,0.106,0.093,0.091,0.09,0.089,0.087,0.086]
|
COD
|
2210753
|
C72H120N8O54SiW12
|
data_[Si1H92W12C72.0N8O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [15.0190]
_cell_length_b [15.0560]
_cell_length_c [16.0800]
_cell_angle_alpha [64.3930]
_cell_angle_beta [79.4360]
_cell_angle_gamma [65.5780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH92W12C72(N4O27)2]
_chemical_formula_sum '[Si1 H92 W12 C72.0 N8 O54]'
_cell_volume [2985.5343]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0172 0.0991 0.8219 1.0
H H2 2 0.0205 0.2031 0.9749 1.0
H H3 2 0.0437 0.7764 0.5071 1.0
H H4 2 0.0548 0.1341 0.3453 1.0
H H5 2 0.0583 0.6808 0.0601 1.0
H H6 2 0.0668 0.7575 0.9006 1.0
H H7 2 0.0779 0.7721 0.0666 1.0
H H8 2 0.0789 0.7152 0.7090 1.0
H H9 2 0.0866 0.7735 0.4114 1.0
H H10 2 0.0885 0.1280 0.1135 1.0
H H11 2 0.0902 0.0844 0.6240 1.0
H H12 2 0.1082 0.9938 0.9664 1.0
H H13 2 0.1243 0.9636 0.4191 1.0
H H14 2 0.1312 0.7739 0.2386 1.0
H H15 2 0.1422 0.7932 0.4712 1.0
H H16 2 0.1434 0.5338 0.7696 1.0
H H17 2 0.1574 0.9895 0.8200 1.0
H H18 2 0.1639 0.7390 0.9414 1.0
H H19 2 0.1759 0.8735 0.0130 1.0
H H20 2 0.1803 0.9125 0.6712 1.0
H H21 2 0.2222 0.9589 0.9568 1.0
H H22 2 0.2231 0.8672 0.8682 1.0
H H23 2 0.2273 0.0060 0.1897 1.0
H H24 2 0.2305 0.3464 0.8223 1.0
H H25 2 0.2344 0.5421 0.6010 1.0
H H26 2 0.2453 0.7139 0.7464 1.0
H H27 2 0.2594 0.1989 0.9566 1.0
H H28 2 0.2734 0.5463 0.5026 1.0
H H29 2 0.2800 0.6261 0.5371 1.0
H H30 2 0.2874 0.6979 0.2818 0.43
H H31 2 0.2965 0.0822 0.9632 1.0
H H32 2 0.3127 0.6742 0.2886 0.57
H H33 2 0.3316 0.8606 0.2574 0.57
H H34 2 0.3435 0.8408 0.2565 0.43
H H35 2 0.3483 0.1095 0.0199 1.0
H H36 2 0.3543 0.3501 0.6210 1.0
H H37 2 0.3545 0.1902 0.8238 1.0
H H38 2 0.3697 0.5730 0.8084 1.0
H H39 2 0.4220 0.8402 0.9580 1.0
H H40 2 0.4305 0.5844 0.5835 1.0
H H41 2 0.4312 0.5271 0.3508 1.0
H H42 2 0.4421 0.8757 0.0825 1.0
H H43 2 0.4440 0.0976 0.8869 1.0
H H44 2 0.4442 0.7585 0.1209 1.0
H H45 2 0.4584 0.4004 0.8698 1.0
H H46 2 0.4785 0.2578 0.0163 1.0
H H47 2 0.4797 0.1423 0.0543 1.0
H H48 2 0.4977 0.7649 0.3175 1.0
W W49 2 0.2506 0.1389 0.4401 1.0
W W50 2 0.3290 0.1025 0.6500 1.0
W W51 2 0.3599 0.8606 0.5036 1.0
W W52 2 0.3903 0.2771 0.4384 1.0
W W53 2 0.4215 0.0336 0.2914 1.0
W W54 2 0.4398 0.8254 0.7124 1.0
C C55 2 0.2760 0.7710 0.2660 0.43
C C56 2 0.3590 0.7680 0.2880 0.43
C C57 2 0.0170 0.0290 0.1434 1.0
C C58 2 0.0204 0.0910 0.3561 1.0
C C59 2 0.0330 0.9210 0.1792 1.0
C C60 2 0.0483 0.7550 0.0305 1.0
C C61 2 0.0618 0.9899 0.3963 1.0
C C62 2 0.0629 0.0391 0.6241 1.0
C C63 2 0.0779 0.8635 0.6715 1.0
C C64 2 0.0790 0.8061 0.4533 1.0
C C65 2 0.0940 0.7780 0.9371 1.0
C C66 2 0.0955 0.0570 0.1431 1.0
C C67 2 0.1149 0.9359 0.6572 1.0
C C68 2 0.1199 0.7468 0.7105 1.0
C C69 2 0.1212 0.8456 0.2157 1.0
C C70 2 0.1650 0.9250 0.8747 1.0
C C71 2 0.1681 0.9390 0.9604 1.0
C C72 2 0.1799 0.9840 0.1842 1.0
C C73 2 0.1988 0.8765 0.2189 1.0
C C74 2 0.2046 0.6810 0.7466 1.0
C C75 2 0.2075 0.5053 0.7893 1.0
C C76 2 0.2463 0.5715 0.7853 1.0
C C77 2 0.2587 0.3909 0.8226 1.0
C C78 2 0.2837 0.5549 0.5553 1.0
C C79 2 0.2986 0.8200 0.2570 0.57
C C80 2 0.3161 0.1350 0.9630 1.0
C C81 2 0.3408 0.5265 0.8142 1.0
C C82 2 0.3430 0.7160 0.2900 0.57
C C83 2 0.3534 0.3520 0.8551 1.0
C C84 2 0.3860 0.1600 0.8826 1.0
C C85 2 0.3952 0.4246 0.8494 1.0
C C86 2 0.3998 0.3756 0.6244 1.0
C C87 2 0.4430 0.6655 0.3311 1.0
C C88 2 0.4443 0.5122 0.6031 1.0
C C89 2 0.4668 0.5605 0.3579 1.0
C C90 2 0.4760 0.8060 0.0804 1.0
C C91 2 0.4859 0.8120 0.9831 1.0
C C92 2 0.4889 0.3074 0.6611 1.0
N N93 2 0.0254 0.9195 0.4087 1.0
N N94 2 0.0690 0.8960 0.8947 1.0
N N95 2 0.3776 0.4814 0.5928 1.0
N N96 2 0.4099 0.2409 0.8961 1.0
O O97 2 0.0180 0.5110 0.3850 0.5
O O98 2 0.0200 0.5680 0.3320 0.5
O O99 2 0.0440 0.5580 0.5810 0.5
O O100 2 0.0500 0.5600 0.4250 0.5
O O101 2 0.0720 0.3650 0.6450 0.5
O O102 2 0.0730 0.3980 0.1500 0.5
O O103 2 0.1070 0.6000 0.4050 0.5
O O104 2 0.1130 0.4280 0.0350 0.5
O O105 2 0.1140 0.3060 0.1160 0.5
O O106 2 0.1348 0.2023 0.4133 1.0
O O107 2 0.1760 0.3520 0.1170 0.5
O O108 2 0.2442 0.1216 0.5632 1.0
O O109 2 0.2506 0.1494 0.7208 1.0
O O110 2 0.2578 0.9966 0.4845 1.0
O O111 2 0.2900 0.2515 0.4049 1.0
O O112 2 0.2930 0.7963 0.5039 1.0
O O113 2 0.2970 0.4440 0.1260 0.5
O O114 2 0.3080 0.1246 0.3306 1.0
O O115 2 0.3160 0.6120 0.1430 0.5
O O116 2 0.3387 0.4076 0.4104 1.0
O O117 2 0.3464 0.9535 0.7044 1.0
O O118 2 0.3490 0.5200 0.1350 0.5
O O119 2 0.3520 0.2256 0.5609 1.0
O O120 2 0.3571 0.8311 0.6308 1.0
O O121 2 0.3866 0.0427 0.1943 1.0
O O122 2 0.3895 0.9175 0.3758 1.0
O O123 2 0.3969 0.0999 0.5082 0.5
O O124 2 0.4010 0.5500 0.0410 0.5
O O125 2 0.4078 0.7454 0.8101 1.0
O O126 2 0.4135 0.0049 0.4493 0.5
O O127 2 0.4524 0.2730 0.3271 1.0
O O128 2 0.4549 0.0636 0.7027 1.0
O O129 2 0.4684 0.1427 0.2498 1.0
O O130 2 0.4716 0.9822 0.6066 0.5
O O131 2 0.4834 0.8928 0.5508 0.5
O O132 2 0.4873 0.7532 0.5183 1.0
]
|
[0.334,0.27,0.373,0.3,0.293,0.382,0.369,0.367,0.307,0.319,0.329,0.355,0.31,0.561,0.308,0.357,0.301,0.379,0.086,0.351,1.0,0.862,0.853,0.819,0.785,0.767,0.691,0.653,0.615,0.613,0.584,0.563,0.558,0.537,0.535,0.506,0.499,0.488,0.487,0.471]
|
COD
|
2227165
|
C30H47NO3S
|
data_[H376C240S8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8631]
_cell_length_b [20.1109]
_cell_length_c [23.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H47C30SNO3]
_chemical_formula_sum '[H376 C240 S8 N8 O24]'
_cell_volume [5973.8939]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0074 0.0532 0.6585 1.0
H H1 8 0.0146 0.5616 0.2742 1.0
H H2 8 0.0186 0.7436 0.9488 1.0
H H3 8 0.0298 0.5109 0.7231 1.0
H H4 8 0.0335 0.1918 0.8616 1.0
H H5 8 0.0354 0.1284 0.5697 1.0
H H6 8 0.0423 0.7325 0.5121 1.0
H H7 8 0.0494 0.1314 0.8196 1.0
H H8 8 0.0507 0.0780 0.5186 1.0
H H9 8 0.0564 0.7072 0.7623 1.0
H H10 8 0.0613 0.6020 0.9645 1.0
H H11 8 0.0647 0.1150 0.9443 1.0
H H12 8 0.0763 0.5028 0.2457 1.0
H H13 8 0.0914 0.0544 0.9043 1.0
H H14 8 0.0934 0.2422 0.2055 1.0
H H15 8 0.0975 0.5655 0.8086 1.0
H H16 8 0.0980 0.5302 0.8691 1.0
H H17 8 0.1030 0.0360 0.0251 1.0
H H18 8 0.1163 0.7164 0.9817 1.0
H H19 8 0.1164 0.1959 0.8120 1.0
H H20 8 0.1222 0.5325 0.6090 1.0
H H21 8 0.1284 0.5979 0.2115 1.0
H H22 8 0.1390 0.5157 0.4852 1.0
H H23 8 0.1395 0.2304 0.4579 1.0
H H24 8 0.1473 0.7089 0.0698 1.0
H H25 8 0.1497 0.1039 0.2725 1.0
H H26 8 0.1516 0.2161 0.5243 1.0
H H27 8 0.1585 0.5993 0.7026 1.0
H H28 8 0.1608 0.5929 0.5717 1.0
H H29 8 0.1701 0.0878 0.4133 1.0
H H30 8 0.1779 0.1605 0.4790 1.0
H H31 8 0.1817 0.0928 0.6229 1.0
H H32 8 0.1889 0.0317 0.2592 1.0
H H33 8 0.1944 0.6593 0.6641 1.0
H H34 8 0.1988 0.1755 0.8994 1.0
H H35 8 0.2001 0.0610 0.3218 1.0
H H36 8 0.2108 0.0286 0.5304 1.0
H H37 8 0.2157 0.7409 0.7966 1.0
H H38 8 0.2160 0.1157 0.8570 1.0
H H39 8 0.2210 0.0331 0.6603 1.0
H H40 8 0.2246 0.6757 0.3635 1.0
H H41 8 0.2257 0.1071 0.9898 1.0
H H42 8 0.2300 0.1295 0.7106 1.0
H H43 8 0.2354 0.1789 0.2050 1.0
H H44 8 0.2381 0.5312 0.0712 1.0
H H45 8 0.2394 0.2321 0.1550 1.0
H H46 8 0.2397 0.5507 0.9470 1.0
C C47 8 0.0080 0.5824 0.1575 1.0
C C48 8 0.0083 0.5203 0.2536 1.0
C C49 8 0.0103 0.1149 0.5324 1.0
C C50 8 0.0201 0.1728 0.4900 1.0
C C51 8 0.0201 0.6506 0.0697 1.0
C C52 8 0.0261 0.1777 0.1503 1.0
C C53 8 0.0294 0.2284 0.1911 1.0
C C54 8 0.0298 0.1020 0.3967 1.0
C C55 8 0.0455 0.7305 0.9859 1.0
C C56 8 0.0498 0.0320 0.3037 1.0
C C57 8 0.0605 0.5355 0.8335 1.0
C C58 8 0.0605 0.7413 0.7894 1.0
C C59 8 0.0718 0.6571 0.3705 1.0
C C60 8 0.0837 0.1671 0.8396 1.0
C C61 8 0.0858 0.6028 0.4143 1.0
C C62 8 0.1011 0.6108 0.1759 1.0
C C63 8 0.1124 0.6768 0.0914 1.0
C C64 8 0.1206 0.0928 0.9238 1.0
C C65 8 0.1328 0.1972 0.4876 1.0
C C66 8 0.1542 0.6572 0.1437 1.0
C C67 8 0.1552 0.7388 0.3098 1.0
C C68 8 0.1572 0.0597 0.2878 1.0
C C69 8 0.1599 0.6889 0.3497 1.0
C C70 8 0.1642 0.1391 0.8797 1.0
C C71 8 0.1833 0.5533 0.5922 1.0
C C72 8 0.2013 0.0693 0.9674 1.0
C C73 8 0.2166 0.6192 0.6830 1.0
C C74 8 0.2327 0.5061 0.5502 1.0
C C75 8 0.2431 0.0731 0.6403 1.0
C C76 8 0.2433 0.1850 0.1635 1.0
S S77 8 0.1419 0.1404 0.1250 1.0
N N78 8 0.1579 0.0188 0.0070 1.0
O O79 8 0.0085 0.5757 0.4355 1.0
O O80 8 0.1155 0.0695 0.4195 1.0
O O81 8 0.1751 0.5867 0.4281 1.0
]
|
[0.26,0.209,0.107,0.17,0.239,0.196,0.246,0.458,0.275,0.272,0.161,0.291,0.153,0.264,0.247,0.238,0.468,0.201,0.282,0.268,1.0,0.776,0.551,0.417,0.365,0.352,0.331,0.323,0.317,0.293,0.282,0.245,0.243,0.233,0.225,0.222,0.211,0.19,0.162,0.157]
|
COD
|
2235004
|
C19H19N5O6S
|
data_[H76C76S4N20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3483]
_cell_length_b [13.8354]
_cell_length_c [17.9813]
_cell_angle_alpha [90.8100]
_cell_angle_beta [92.8410]
_cell_angle_gamma [96.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C19SN5O6]
_chemical_formula_sum '[H76 C76 S4 N20 O24]'
_cell_volume [2062.2249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0041 0.7769 0.3932 1.0
H H1 2 0.0115 0.3736 0.8979 1.0
H H2 2 0.0179 0.1899 0.7670 1.0
H H3 2 0.0240 0.2680 0.9991 1.0
H H4 2 0.0300 0.7459 0.6156 1.0
H H5 2 0.0840 0.0588 0.2288 1.0
H H6 2 0.0915 0.4749 0.8730 1.0
H H7 2 0.0919 0.4212 0.6796 1.0
H H8 2 0.1177 0.1226 0.3709 1.0
H H9 2 0.1312 0.5002 0.3000 1.0
H H10 2 0.1360 0.2520 0.1245 1.0
H H11 2 0.1457 0.0923 0.5931 1.0
H H12 2 0.1480 0.9654 0.2322 1.0
H H13 2 0.1534 0.7187 0.8051 1.0
H H14 2 0.1740 0.0240 0.9176 1.0
H H15 2 0.1863 0.3832 0.8688 1.0
H H16 2 0.1931 0.9313 0.7451 1.0
H H17 2 0.2105 0.4146 0.5513 1.0
H H18 2 0.2530 0.8778 0.1044 1.0
H H19 2 0.2653 0.4550 0.4745 1.0
H H20 2 0.2667 0.2685 0.7444 1.0
H H21 2 0.2840 0.5724 0.9617 1.0
H H22 2 0.3332 0.6718 0.1167 1.0
H H23 2 0.3430 0.9142 0.5171 1.0
H H24 2 0.3436 0.1561 0.9656 1.0
H H25 2 0.3482 0.8287 0.6361 1.0
H H26 2 0.3700 0.8702 0.3853 1.0
H H27 2 0.3712 0.4837 0.5475 1.0
H H28 2 0.3756 0.6383 0.7875 1.0
H H29 2 0.3870 0.4219 0.6936 1.0
H H30 2 0.3950 0.3475 0.3990 1.0
H H31 2 0.4255 0.0087 0.1519 1.0
H H32 2 0.4394 0.0097 0.7216 1.0
H H33 2 0.4600 0.7594 0.6764 1.0
H H34 2 0.4655 0.6623 0.0589 1.0
H H35 2 0.4678 0.1375 0.3483 1.0
H H36 2 0.4830 0.5016 0.7337 1.0
H H37 2 0.4840 0.6176 0.1381 1.0
C C38 2 0.0061 0.2216 0.4259 1.0
C C39 2 0.0118 0.3823 0.2455 1.0
C C40 2 0.0221 0.2029 0.5598 1.0
C C41 2 0.0271 0.7501 0.5033 1.0
C C42 2 0.0294 0.4723 0.2831 1.0
C C43 2 0.0758 0.0520 0.7577 1.0
C C44 2 0.0844 0.8543 0.9754 1.0
C C45 2 0.0943 0.1435 0.4182 1.0
C C46 2 0.1026 0.1536 0.7577 1.0
C C47 2 0.1044 0.4808 0.7049 1.0
C C48 2 0.1110 0.4151 0.8965 1.0
C C49 2 0.1110 0.1250 0.5515 1.0
C C50 2 0.1415 0.6588 0.7802 1.0
C C51 2 0.1484 0.0957 0.4805 1.0
C C52 2 0.1794 0.4362 0.9743 1.0
C C53 2 0.1964 0.9377 0.0065 1.0
C C54 2 0.2071 0.9989 0.7445 1.0
C C55 2 0.2150 0.3836 0.0934 1.0
C C56 2 0.2240 0.0212 0.9648 1.0
C C57 2 0.2460 0.0129 0.4686 1.0
C C58 2 0.2514 0.2009 0.7442 1.0
C C59 2 0.2593 0.5210 0.7300 1.0
C C60 2 0.2642 0.5234 0.9960 1.0
C C61 2 0.2715 0.9335 0.0765 1.0
C C62 2 0.2744 0.6110 0.7691 1.0
C C63 2 0.3018 0.4326 0.5221 1.0
C C64 2 0.3199 0.5372 0.0697 1.0
C C65 2 0.3250 0.0999 0.9931 1.0
C C66 2 0.3543 0.0457 0.7308 1.0
C C67 2 0.3738 0.0115 0.1051 1.0
C C68 2 0.3792 0.1470 0.7304 1.0
C C69 2 0.3926 0.3464 0.5111 1.0
C C70 2 0.3976 0.0933 0.0630 1.0
C C71 2 0.4086 0.6305 0.0984 1.0
C C72 2 0.4271 0.3149 0.4411 1.0
C C73 2 0.4544 0.8079 0.6390 1.0
C C74 2 0.4735 0.7725 0.4376 1.0
C C75 2 0.4900 0.7660 0.5654 1.0
S S76 2 0.1755 0.3170 0.2326 1.0
S S77 2 0.4306 0.7968 0.2885 1.0
N N78 2 0.0704 0.9948 0.2287 1.0
N N79 2 0.1162 0.6642 0.4949 1.0
N N80 2 0.1534 0.3647 0.0240 1.0
N N81 2 0.1916 0.3063 0.1417 1.0
N N82 2 0.2954 0.4657 0.1194 1.0
N N83 2 0.3917 0.4745 0.7204 1.0
N N84 2 0.4068 0.8174 0.3770 1.0
N N85 2 0.4397 0.8108 0.5037 1.0
N N86 2 0.4415 0.3019 0.5732 1.0
N N87 2 0.4930 0.8236 0.9053 1.0
O O88 2 0.0262 0.8523 0.9123 1.0
O O89 2 0.0537 0.7848 0.0233 1.0
O O90 2 0.1345 0.2177 0.2530 1.0
O O91 2 0.1393 0.6362 0.4319 1.0
O O92 2 0.1631 0.6261 0.5518 1.0
O O93 2 0.2818 0.9900 0.4061 1.0
O O94 2 0.2888 0.9690 0.5290 1.0
O O95 2 0.3128 0.8513 0.2522 1.0
O O96 2 0.3186 0.3693 0.2655 1.0
O O97 2 0.4229 0.6950 0.2742 1.0
O O98 2 0.4362 0.8300 0.8421 1.0
O O99 2 0.4678 0.7523 0.9431 1.0
]
|
[0.294,0.22,0.283,0.292,0.269,0.216,0.331,0.154,0.308,0.451,0.304,0.307,0.318,0.3,0.442,0.269,0.265,0.22,0.25,0.436,1.0,0.935,0.893,0.848,0.692,0.536,0.519,0.451,0.421,0.382,0.375,0.345,0.34,0.314,0.292,0.262,0.257,0.254,0.244,0.243]
|
COD
|
2212482
|
C22H18O2
|
data_[H72C88O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [35.2320]
_cell_length_b [7.4972]
_cell_length_c [6.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H9C11O]
_chemical_formula_sum '[H72 C88 O8]'
_cell_volume [1633.0832]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.1491 0.7160 1.0
H H1 4 0.0388 0.3737 0.0847 1.0
H H2 4 0.0798 0.1232 0.6208 1.0
H H3 4 0.0979 0.3720 0.9632 1.0
H H4 4 0.1396 0.1245 0.5026 1.0
H H5 4 0.1528 0.4033 0.8782 1.0
H H6 4 0.1910 0.0881 0.3697 1.0
H H7 4 0.2133 0.4067 0.7628 1.0
H H8 4 0.2506 0.0913 0.2529 1.0
H H9 4 0.2627 0.2543 0.9542 1.0
H H10 4 0.2868 0.3424 0.5081 1.0
H H11 4 0.3219 0.4658 0.5762 1.0
H H12 4 0.3271 0.2948 0.4369 1.0
H H13 4 0.3438 0.1008 0.0947 1.0
H H14 4 0.3850 0.3897 0.6246 1.0
H H15 4 0.4025 0.1025 0.2844 1.0
H H16 4 0.4447 0.3823 0.8147 1.0
H H17 4 0.4940 0.1929 0.8428 1.0
C C18 4 0.0040 0.2131 0.6279 1.0
C C19 4 0.0133 0.2616 0.4404 1.0
C C20 4 0.0525 0.2507 0.3670 1.0
C C21 4 0.0591 0.3228 0.1705 1.0
C C22 4 0.0833 0.1751 0.4881 1.0
C C23 4 0.0948 0.3218 0.0972 1.0
C C24 4 0.1194 0.1749 0.4157 1.0
C C25 4 0.1263 0.2475 0.2187 1.0
C C26 4 0.1647 0.2475 0.1407 1.0
C C27 4 0.1724 0.3410 0.9564 1.0
C C28 4 0.1951 0.1540 0.2472 1.0
C C29 4 0.2088 0.3430 0.8863 1.0
C C30 4 0.2310 0.1558 0.1775 1.0
C C31 4 0.2383 0.2512 0.9991 1.0
C C32 4 0.3138 0.3448 0.5503 1.0
C C33 4 0.3580 0.2483 0.8409 1.0
C C34 4 0.3640 0.1600 0.0392 1.0
C C35 4 0.3885 0.3316 0.7573 1.0
C C36 4 0.3991 0.1603 0.1515 1.0
C C37 4 0.4243 0.3280 0.8726 1.0
C C38 4 0.4299 0.2452 0.0720 1.0
C C39 4 0.4670 0.2492 0.2144 1.0
O O40 4 0.3219 0.2424 0.7437 1.0
O O41 4 0.4674 0.2279 0.4065 1.0
]
|
[0.523,0.865,0.443,0.287,0.673,0.529,0.747,0.724,0.426,0.376,0.955,0.985,0.663,0.674,0.427,0.695,0.65,0.869,0.297,0.461,1.0,0.944,0.873,0.401,0.394,0.36,0.355,0.311,0.258,0.227,0.196,0.192,0.158,0.135,0.134,0.126,0.118,0.117,0.116,0.103]
|
COD
|
2242732
|
C11H17N3O7
|
data_[H68C44N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6269]
_cell_length_b [9.4976]
_cell_length_c [10.2042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C11N3O7]
_chemical_formula_sum '[H68 C44 N12 O28]'
_cell_volume [1320.6312]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0077 0.6377 0.3343 1.0
H H1 4 0.0132 0.0062 0.8649 1.0
H H2 4 0.0380 0.5420 0.2325 1.0
H H3 4 0.0868 0.0982 0.4370 1.0
H H4 4 0.0900 0.6430 0.9569 1.0
H H5 4 0.1161 0.6768 0.7041 1.0
H H6 4 0.1341 0.1800 0.7990 1.0
H H7 4 0.1614 0.1769 0.1049 1.0
H H8 4 0.1819 0.0110 0.9556 1.0
H H9 4 0.1928 0.1399 0.3826 1.0
H H10 4 0.1951 0.6262 0.8106 1.0
H H11 4 0.2422 0.0655 0.1543 1.0
H H12 4 0.2507 0.7448 0.5120 1.0
H H13 4 0.3741 0.1000 0.7735 1.0
H H14 4 0.3910 0.6348 0.4298 1.0
H H15 4 0.4397 0.0850 0.3694 1.0
H H16 4 0.4832 0.0860 0.7608 1.0
C C17 4 0.1069 0.0374 0.2436 1.0
C C18 4 0.1221 0.1360 0.3602 1.0
C C19 4 0.1258 0.6165 0.7822 1.0
C C20 4 0.1724 0.0772 0.1294 1.0
C C21 4 0.2259 0.5393 0.1695 1.0
C C22 4 0.3136 0.7199 0.0356 1.0
C C23 4 0.3193 0.6024 0.1187 1.0
C C24 4 0.3960 0.7136 0.4868 1.0
C C25 4 0.4127 0.5487 0.1544 1.0
C C26 4 0.4865 0.7323 0.0250 1.0
C C27 4 0.4967 0.6176 0.1066 1.0
N N28 4 0.0022 0.0530 0.1994 1.0
N N29 4 0.4234 0.1992 0.0218 1.0
N N30 4 0.4247 0.0706 0.7276 1.0
O O31 4 0.0638 0.6658 0.8847 1.0
O O32 4 0.0877 0.2257 0.8327 1.0
O O33 4 0.1455 0.5738 0.1160 1.0
O O34 4 0.1487 0.5127 0.5215 1.0
O O35 4 0.2315 0.0439 0.7668 1.0
O O36 4 0.3438 0.2392 0.9772 1.0
O O37 4 0.4311 0.1033 0.1018 1.0
]
|
[0.178,0.447,0.264,0.242,0.311,0.293,0.488,0.318,0.494,0.666,0.399,0.421,0.367,0.313,0.563,0.729,0.547,0.231,0.37,0.62,1.0,0.687,0.685,0.614,0.436,0.436,0.376,0.356,0.345,0.334,0.329,0.304,0.288,0.265,0.249,0.233,0.232,0.222,0.218,0.216]
|
COD
|
2022162
|
C10H25Cl2CoN6O7
|
data_[Co8H200C80N48Cl16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.5455]
_cell_length_b [11.8865]
_cell_length_c [25.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH25C10N6Cl2O7]
_chemical_formula_sum '[Co8 H200 C80 N48 Cl16 O56]'
_cell_volume [3483.9724]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0502 0.0235 0.6151 1.0
H H1 8 0.0090 0.6580 0.0844 1.0
H H2 8 0.0100 0.1000 0.9583 1.0
H H3 8 0.0267 0.5803 0.7474 1.0
H H4 8 0.0395 0.1662 0.7142 1.0
H H5 8 0.0481 0.2250 0.6003 1.0
H H6 8 0.0560 0.6760 0.1340 1.0
H H7 8 0.0560 0.6110 0.9530 1.0
H H8 8 0.0733 0.0988 0.2820 1.0
H H9 8 0.1000 0.5030 0.9495 1.0
H H10 8 0.1012 0.7089 0.8425 1.0
H H11 8 0.1048 0.5606 0.2370 1.0
H H12 8 0.1190 0.0490 0.9826 1.0
H H13 8 0.1240 0.2221 0.3468 1.0
H H14 8 0.1370 0.2040 0.6379 1.0
H H15 8 0.1715 0.1239 0.3845 1.0
H H16 8 0.1832 0.0496 0.7449 1.0
H H17 8 0.1946 0.0495 0.3021 1.0
H H18 8 0.1981 0.1446 0.0577 1.0
H H19 8 0.2050 0.5677 0.1652 1.0
H H20 8 0.2053 0.6359 0.8183 1.0
H H21 8 0.2120 0.6757 0.9150 1.0
H H22 8 0.2253 0.6852 0.5872 1.0
H H23 8 0.2280 0.0490 0.6632 1.0
H H24 8 0.2346 0.7089 0.0117 1.0
H H25 8 0.2435 0.5503 0.8965 1.0
C C26 8 0.0176 0.0864 0.7193 1.0
C C27 8 0.0891 0.2037 0.9999 1.0
C C28 8 0.1105 0.1440 0.3588 1.0
C C29 8 0.1132 0.0639 0.3124 1.0
C C30 8 0.1245 0.0138 0.7219 1.0
C C31 8 0.1388 0.6341 0.8429 1.0
C C32 8 0.1808 0.6070 0.8982 1.0
C C33 8 0.1956 0.2111 0.0343 1.0
C C34 8 0.1985 0.0760 0.5355 1.0
C C35 8 0.1995 0.1837 0.5677 1.0
N N36 8 0.0054 0.6340 0.1168 1.0
N N37 8 0.0548 0.5465 0.8260 1.0
N N38 8 0.0736 0.1059 0.9762 1.0
N N39 8 0.0815 0.5622 0.9299 1.0
N N40 8 0.1058 0.1797 0.6081 1.0
N N41 8 0.1726 0.5009 0.1675 1.0
Cl Cl42 8 0.0032 0.5402 0.3628 1.0
Cl Cl43 8 0.1923 0.7349 0.6937 1.0
O O44 8 0.0228 0.2149 0.4939 1.0
O O45 8 0.0473 0.1021 0.1801 1.0
O O46 8 0.0654 0.6169 0.3968 1.0
O O47 8 0.0809 0.0437 0.8431 1.0
O O48 8 0.0877 0.5123 0.6071 1.0
O O49 8 0.1416 0.5063 0.0550 1.0
O O50 8 0.2461 0.5709 0.4938 1.0
]
|
[0.165,0.155,0.17,0.231,0.227,0.238,0.357,0.285,0.408,0.334,0.354,0.451,0.504,0.349,0.534,0.233,0.393,0.496,0.275,0.569,1.0,0.689,0.652,0.611,0.595,0.567,0.525,0.427,0.303,0.3,0.276,0.273,0.268,0.261,0.256,0.247,0.238,0.238,0.222,0.219]
|
COD
|
2020278
|
C39H30N2O4
|
data_[H120C156N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7565]
_cell_length_b [16.6868]
_cell_length_c [19.9593]
_cell_angle_alpha [71.6530]
_cell_angle_beta [81.6570]
_cell_angle_gamma [89.3140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30C39(NO2)2]
_chemical_formula_sum '[H120 C156 N8 O16]'
_cell_volume [3049.6848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0030 0.4519 0.9146 1.0
H H1 2 0.0192 0.6610 0.5962 1.0
H H2 2 0.0466 0.4559 0.5952 1.0
H H3 2 0.0528 0.2183 0.7921 1.0
H H4 2 0.0551 0.3948 0.0284 1.0
H H5 2 0.0676 0.8192 0.4510 1.0
H H6 2 0.0690 0.9119 0.5152 1.0
H H7 2 0.0709 0.5610 0.1960 1.0
H H8 2 0.0923 0.1153 0.0310 1.0
H H9 2 0.1014 0.6920 0.8107 1.0
H H10 2 0.1070 0.5962 0.2957 1.0
H H11 2 0.1141 0.5561 0.4864 1.0
H H12 2 0.1168 0.9272 0.8135 1.0
H H13 2 0.1259 0.1735 0.7390 1.0
H H14 2 0.1325 0.1352 0.8209 1.0
H H15 2 0.1498 0.2453 0.9471 1.0
H H16 2 0.1539 0.8505 0.7855 1.0
H H17 2 0.1624 0.6999 0.4267 1.0
H H18 2 0.1683 0.7872 0.9670 1.0
H H19 2 0.1740 0.5103 0.8213 1.0
H H20 2 0.1930 0.4212 0.6788 1.0
H H21 2 0.1941 0.0153 0.3594 1.0
H H22 2 0.2129 0.6792 0.9203 1.0
H H23 2 0.2153 0.1389 0.6048 1.0
H H24 2 0.2172 0.9409 0.7417 1.0
H H25 2 0.2225 0.0011 0.0286 1.0
H H26 2 0.2259 0.2785 0.5990 1.0
H H27 2 0.2284 0.4271 0.3655 1.0
H H28 2 0.2302 0.1048 0.5010 1.0
H H29 2 0.2341 0.5982 0.0953 1.0
H H30 2 0.2419 0.6840 0.6145 1.0
H H31 2 0.2486 0.3834 0.4907 1.0
H H32 2 0.2546 0.2088 0.3920 1.0
H H33 2 0.2666 0.9357 0.5566 1.0
H H34 2 0.2667 0.2661 0.0702 1.0
H H35 2 0.2751 0.3037 0.8064 1.0
H H36 2 0.2841 0.6977 0.7199 1.0
H H37 2 0.2898 0.0038 0.1644 1.0
H H38 2 0.3424 0.3372 0.8595 1.0
H H39 2 0.3493 0.8623 0.9835 1.0
H H40 2 0.3700 0.3907 0.3427 1.0
H H41 2 0.3734 0.0340 0.7387 1.0
H H42 2 0.3758 0.4136 0.0834 1.0
H H43 2 0.3974 0.5143 0.8414 1.0
H H44 2 0.4080 0.4864 0.6536 1.0
H H45 2 0.4094 0.0263 0.3922 1.0
H H46 2 0.4135 0.0175 0.9433 1.0
H H47 2 0.4245 0.1711 0.0462 1.0
H H48 2 0.4367 0.6463 0.8888 1.0
H H49 2 0.4399 0.8641 0.6705 1.0
H H50 2 0.4401 0.6656 0.0930 1.0
H H51 2 0.4456 0.6654 0.4285 1.0
H H52 2 0.4508 0.4607 0.9559 1.0
H H53 2 0.4612 0.1654 0.6657 1.0
H H54 2 0.4648 0.7748 0.4684 1.0
H H55 2 0.4649 0.8680 0.5324 1.0
H H56 2 0.4721 0.1465 0.8591 1.0
H H57 2 0.4791 0.5849 0.5436 1.0
H H58 2 0.4948 0.9525 0.8229 1.0
H H59 2 0.4989 0.2411 0.2332 1.0
C C60 2 0.0177 0.9267 0.7323 1.0
C C61 2 0.0358 0.6673 0.6390 1.0
C C62 2 0.0483 0.3246 0.2437 1.0
C C63 2 0.0523 0.8859 0.2049 1.0
C C64 2 0.0708 0.3366 0.3069 1.0
C C65 2 0.0759 0.1647 0.7860 1.0
C C66 2 0.0845 0.6866 0.7676 1.0
C C67 2 0.0943 0.4531 0.9226 1.0
C C68 2 0.1158 0.1977 0.1784 1.0
C C69 2 0.1257 0.4193 0.9910 1.0
C C70 2 0.1340 0.4823 0.5851 1.0
C C71 2 0.1367 0.9099 0.7717 1.0
C C72 2 0.1444 0.7737 0.3026 1.0
C C73 2 0.1486 0.8285 0.4673 1.0
C C74 2 0.1492 0.8841 0.5059 1.0
C C75 2 0.1526 0.5894 0.1956 1.0
C C76 2 0.1680 0.6808 0.6505 1.0
C C77 2 0.1691 0.1214 0.9960 1.0
C C78 2 0.1743 0.6098 0.2554 1.0
C C79 2 0.1749 0.5420 0.5198 1.0
C C80 2 0.1847 0.3330 0.1957 1.0
C C81 2 0.1935 0.6896 0.7134 1.0
C C82 2 0.1953 0.4881 0.8674 1.0
C C83 2 0.2035 0.1993 0.9457 1.0
C C84 2 0.2204 0.1231 0.2748 1.0
C C85 2 0.2208 0.4616 0.6347 1.0
C C86 2 0.2252 0.1813 0.5608 1.0
C C87 2 0.2313 0.2643 0.5572 1.0
C C88 2 0.2340 0.1612 0.4989 1.0
C C89 2 0.2420 0.2508 0.1782 1.0
C C90 2 0.2452 0.3271 0.4924 1.0
C C91 2 0.2464 0.0537 0.9949 1.0
C C92 2 0.2486 0.2235 0.4335 1.0
C C93 2 0.2513 0.6109 0.1355 1.0
C C94 2 0.2543 0.3075 0.4294 1.0
C C95 2 0.2553 0.0604 0.3338 1.0
C C96 2 0.2580 0.7229 0.4135 1.0
C C97 2 0.2583 0.4212 0.0045 1.0
C C98 2 0.2593 0.7738 0.9546 1.0
C C99 2 0.2660 0.7864 0.4526 1.0
C C100 2 0.2665 0.8985 0.5303 1.0
C C101 2 0.2719 0.3771 0.3587 1.0
C C102 2 0.2836 0.7567 0.3300 1.0
C C103 2 0.2839 0.3624 0.2379 1.0
C C104 2 0.2860 0.7099 0.9267 1.0
C C105 2 0.2877 0.8906 0.2423 1.0
C C106 2 0.2938 0.3837 0.0785 1.0
C C107 2 0.2955 0.6501 0.2544 1.0
C C108 2 0.3041 0.5814 0.5031 1.0
C C109 2 0.3100 0.1914 0.2371 1.0
C C110 2 0.3171 0.2094 0.8932 1.0
C C111 2 0.3189 0.2880 0.0995 1.0
C C112 2 0.3274 0.4905 0.8794 1.0
C C113 2 0.3397 0.9695 0.1982 1.0
C C114 2 0.3472 0.2937 0.8366 1.0
C C115 2 0.3486 0.5001 0.6195 1.0
C C116 2 0.3493 0.6467 0.4318 1.0
C C117 2 0.3512 0.6767 0.3107 1.0
C C118 2 0.3594 0.0636 0.9440 1.0
C C119 2 0.3596 0.4578 0.9481 1.0
C C120 2 0.3621 0.8393 0.2924 1.0
C C121 2 0.3672 0.8184 0.9645 1.0
C C122 2 0.3740 0.6507 0.1338 1.0
C C123 2 0.3838 0.0675 0.3529 1.0
C C124 2 0.3841 0.8022 0.4776 1.0
C C125 2 0.3842 0.8580 0.5161 1.0
C C126 2 0.3909 0.5596 0.5537 1.0
C C127 2 0.3944 0.1409 0.8935 1.0
C C128 2 0.3966 0.6679 0.1944 1.0
C C129 2 0.4203 0.6902 0.9080 1.0
C C130 2 0.4374 0.1959 0.2580 1.0
C C131 2 0.4591 0.0537 0.7435 1.0
C C132 2 0.4675 0.9952 0.2065 1.0
C C133 2 0.4682 0.2654 0.0830 1.0
C C134 2 0.4735 0.1331 0.3159 1.0
C C135 2 0.4889 0.8679 0.3001 1.0
C C136 2 0.4935 0.3043 0.7215 1.0
C C137 2 0.4970 0.2014 0.0537 1.0
N N138 2 0.0993 0.1286 0.2412 1.0
N N139 2 0.1565 0.8506 0.2465 1.0
N N140 2 0.2130 0.3557 0.3035 1.0
N N141 2 0.4809 0.3023 0.7916 1.0
O O142 2 0.0189 0.9846 0.6787 1.0
O O143 2 0.0413 0.7293 0.3262 1.0
O O144 2 0.0432 0.2134 0.1323 1.0
O O145 2 0.0744 0.9560 0.1624 1.0
O O146 2 0.1782 0.3932 0.1285 1.0
O O147 2 0.3374 0.6101 0.3763 1.0
O O148 2 0.3998 0.2952 0.6911 1.0
O O149 2 0.4035 0.3868 0.2167 1.0
]
|
[0.235,0.259,0.242,0.215,0.316,0.107,0.271,0.219,0.328,0.204,0.238,0.204,0.124,0.117,0.121,0.289,0.2,0.284,0.238,0.13,1.0,0.798,0.637,0.375,0.313,0.296,0.284,0.274,0.244,0.226,0.219,0.215,0.206,0.185,0.163,0.155,0.151,0.132,0.127,0.126]
|
COD
|
2206102
|
C20H13N3O6
|
data_[H52C80N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6230]
_cell_length_b [19.9200]
_cell_length_c [11.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C20(NO2)3]
_chemical_formula_sum '[H52 C80 N12 O24]'
_cell_volume [1753.6653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0038 0.6413 0.8338 1.0
H H1 4 0.0325 0.6809 0.6496 1.0
H H2 4 0.0659 0.5295 0.8731 1.0
H H3 4 0.1156 0.6606 0.4418 1.0
H H4 4 0.1590 0.0411 0.2413 1.0
H H5 4 0.1939 0.7094 0.1856 1.0
H H6 4 0.2173 0.2226 0.5639 1.0
H H7 4 0.2265 0.5907 0.3101 1.0
H H8 4 0.2580 0.6387 0.0348 1.0
H H9 4 0.3650 0.0209 0.7613 1.0
H H10 4 0.4056 0.1588 0.0086 1.0
H H11 4 0.4197 0.7487 0.8035 1.0
H H12 4 0.4488 0.1263 0.8216 1.0
C C13 4 0.0433 0.6132 0.7761 1.0
C C14 4 0.0629 0.6367 0.6670 1.0
C C15 4 0.0832 0.5467 0.7996 1.0
C C16 4 0.1282 0.5956 0.5802 1.0
C C17 4 0.1488 0.6173 0.4637 1.0
C C18 4 0.1495 0.1463 0.3912 1.0
C C19 4 0.1740 0.5294 0.6100 1.0
C C20 4 0.2158 0.5758 0.3858 1.0
C C21 4 0.2386 0.2355 0.1971 1.0
C C22 4 0.2491 0.0148 0.0277 1.0
C C23 4 0.2710 0.5095 0.4151 1.0
C C24 4 0.3096 0.6978 0.1725 1.0
C C25 4 0.3388 0.1632 0.3659 1.0
C C26 4 0.3477 0.6556 0.0833 1.0
C C27 4 0.3480 0.0345 0.8371 1.0
C C28 4 0.3706 0.1159 0.9859 1.0
C C29 4 0.3808 0.2061 0.2753 1.0
C C30 4 0.3975 0.0968 0.8725 1.0
C C31 4 0.4453 0.7227 0.2428 1.0
C C32 4 0.4797 0.1384 0.4340 1.0
N N33 4 0.1458 0.5072 0.7187 1.0
N N34 4 0.2982 0.0771 0.0638 1.0
N N35 4 0.4487 0.0923 0.5299 1.0
O O36 4 0.0735 0.1023 0.3337 1.0
O O37 4 0.0829 0.1797 0.4716 1.0
O O38 4 0.0851 0.2335 0.2190 1.0
O O39 4 0.2989 0.0791 0.5510 0.12
O O40 4 0.2993 0.2365 0.6054 1.0
O O41 4 0.3177 0.0577 0.5265 0.88
O O42 4 0.4337 0.5577 0.9310 0.12
O O43 4 0.4427 0.5914 0.8893 0.88
]
|
[0.281,0.321,0.445,0.375,0.261,0.348,0.232,0.358,0.443,0.699,0.377,0.736,0.474,0.328,0.493,0.157,0.163,0.197,0.453,0.3,1.0,0.655,0.442,0.412,0.387,0.38,0.324,0.312,0.268,0.261,0.258,0.232,0.201,0.201,0.188,0.18,0.179,0.162,0.158,0.141]
|
COD
|
2216426
|
C27H21ClN2O3Sn
|
data_[Sn8H168C216N16Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.1780]
_cell_length_b [27.9680]
_cell_length_c [9.4230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH21C27N2ClO3]
_chemical_formula_sum '[Sn8 H168 C216 N16 Cl8 O24]'
_cell_volume [4919.9129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1448 0.5191 0.4171 1.0
Sn Sn1 4 0.4982 0.1458 0.5179 1.0
H H2 4 0.0078 0.1903 0.4895 1.0
H H3 4 0.0224 0.1474 0.0201 1.0
H H4 4 0.0290 0.6703 0.8902 1.0
H H5 4 0.0325 0.2136 0.1663 1.0
H H6 4 0.0416 0.5391 0.7625 1.0
H H7 4 0.0715 0.1258 0.5941 1.0
H H8 4 0.0728 0.7021 0.0168 1.0
H H9 4 0.1108 0.6247 0.4584 1.0
H H10 4 0.1187 0.0004 0.4437 1.0
H H11 4 0.1214 0.6805 0.6423 1.0
H H12 4 0.1501 0.0628 0.5969 1.0
H H13 4 0.1721 0.6597 0.8789 1.0
H H14 4 0.1885 0.6500 0.2147 1.0
H H15 4 0.2008 0.1903 0.7055 1.0
H H16 4 0.2037 0.5282 0.7491 1.0
H H17 4 0.2061 0.0974 0.2654 1.0
H H18 4 0.2110 0.5830 0.9312 1.0
H H19 4 0.2155 0.1649 0.4095 1.0
H H20 4 0.2167 0.5516 0.1720 1.0
H H21 4 0.2217 0.1390 0.7681 1.0
H H22 4 0.2539 0.1843 0.8579 1.0
H H23 4 0.2657 0.7225 0.8632 1.0
H H24 4 0.2658 0.2419 0.2541 1.0
H H25 4 0.2664 0.0560 0.9534 1.0
H H26 4 0.2893 0.6371 0.1237 1.0
H H27 4 0.2977 0.6172 0.5354 1.0
H H28 4 0.3034 0.0326 0.2637 1.0
H H29 4 0.3095 0.5309 0.0688 1.0
H H30 4 0.3174 0.1720 0.1988 1.0
H H31 4 0.3482 0.6359 0.7760 1.0
H H32 4 0.3507 0.0989 0.3961 1.0
H H33 4 0.3578 0.0767 0.8425 1.0
H H34 4 0.3653 0.7357 0.7740 1.0
H H35 4 0.3704 0.5986 0.3807 1.0
H H36 4 0.3757 0.5167 0.6673 1.0
H H37 4 0.3793 0.0334 0.6533 1.0
H H38 4 0.4091 0.1740 0.0797 1.0
H H39 4 0.4570 0.5657 0.1659 1.0
H H40 4 0.4575 0.1233 0.8031 1.0
H H41 4 0.4825 0.2154 0.9567 1.0
H H42 4 0.4920 0.6009 0.4611 1.0
H H43 4 0.4943 0.0001 0.1984 1.0
C C44 4 0.0062 0.5157 0.7472 1.0
C C45 4 0.0074 0.6005 0.0660 1.0
C C46 4 0.0202 0.0248 0.3400 1.0
C C47 4 0.0286 0.5627 0.1631 1.0
C C48 4 0.0361 0.6782 0.9917 1.0
C C49 4 0.0584 0.1004 0.5299 1.0
C C50 4 0.0614 0.1503 0.0990 1.0
C C51 4 0.0673 0.1899 0.1865 1.0
C C52 4 0.0870 0.0258 0.4407 1.0
C C53 4 0.1056 0.0626 0.5319 1.0
C C54 4 0.1073 0.0709 0.0375 1.0
C C55 4 0.1135 0.1144 0.1272 1.0
C C56 4 0.1236 0.1947 0.3025 1.0
C C57 4 0.1312 0.6159 0.5540 1.0
C C58 4 0.1376 0.6494 0.6643 1.0
C C59 4 0.1542 0.5702 0.5832 1.0
C C60 4 0.1677 0.6372 0.8048 1.0
C C61 4 0.1706 0.1207 0.2444 1.0
C C62 4 0.1762 0.1609 0.3317 1.0
C C63 4 0.1858 0.5588 0.7265 1.0
C C64 4 0.1911 0.5918 0.8352 1.0
C C65 4 0.2182 0.7153 0.2965 1.0
C C66 4 0.2243 0.6731 0.2259 1.0
C C67 4 0.2308 0.5003 0.3235 1.0
C C68 4 0.2387 0.1711 0.7617 1.0
C C69 4 0.2453 0.5254 0.2085 1.0
C C70 4 0.2704 0.7492 0.3147 1.0
C C71 4 0.2741 0.0382 0.8749 1.0
C C72 4 0.2846 0.6655 0.1718 1.0
C C73 4 0.3006 0.5131 0.1460 1.0
C C74 4 0.3026 0.2431 0.2050 1.0
C C75 4 0.3257 0.2134 0.6657 1.0
C C76 4 0.3291 0.0504 0.8086 1.0
C C77 4 0.3297 0.7411 0.2611 1.0
C C78 4 0.3337 0.2012 0.1721 1.0
C C79 4 0.3380 0.6996 0.1884 1.0
C C80 4 0.3419 0.0248 0.6961 1.0
C C81 4 0.3473 0.6177 0.5689 1.0
C C82 4 0.3520 0.0394 0.2779 1.0
C C83 4 0.3776 0.6293 0.7124 1.0
C C84 4 0.3804 0.0789 0.3575 1.0
C C85 4 0.3824 0.2106 0.5930 1.0
C C86 4 0.3883 0.2024 0.1008 1.0
C C87 4 0.3906 0.6070 0.4768 1.0
C C88 4 0.3949 0.0101 0.2203 1.0
C C89 4 0.3999 0.6927 0.1217 1.0
C C90 4 0.4131 0.2465 0.0592 1.0
C C91 4 0.4510 0.6313 0.7621 1.0
C C92 4 0.4526 0.0895 0.3809 1.0
C C93 4 0.4628 0.6085 0.5243 1.0
C C94 4 0.4653 0.0198 0.2395 1.0
C C95 4 0.4695 0.2454 0.9846 1.0
C C96 4 0.4930 0.6213 0.6658 1.0
C C97 4 0.4943 0.0594 0.3205 1.0
N N98 4 0.0496 0.0665 0.9343 1.0
N N99 4 0.0499 0.0241 0.8566 1.0
N N100 4 0.4407 0.7295 0.1197 1.0
N N101 4 0.4951 0.7185 0.0491 1.0
Cl Cl102 4 0.1287 0.2450 0.4118 1.0
Cl Cl103 4 0.1411 0.7266 0.3586 1.0
O O104 4 0.0573 0.6365 0.0770 1.0
O O105 4 0.0934 0.5639 0.2515 1.0
O O106 4 0.1598 0.0402 0.0633 1.0
O O107 4 0.2981 0.1705 0.6922 1.0
O O108 4 0.4012 0.1678 0.5550 1.0
O O109 4 0.4073 0.6511 0.0635 1.0
]
|
[0.226,0.275,0.428,0.162,0.311,0.324,0.268,0.329,0.332,0.672,0.298,0.315,0.134,0.181,0.894,0.167,0.336,0.816,0.27,0.788,1.0,0.503,0.379,0.335,0.281,0.275,0.253,0.238,0.226,0.223,0.211,0.207,0.197,0.19,0.187,0.186,0.169,0.163,0.161,0.153]
|
COD
|
2235828
|
C8H8O3
|
data_[H128C128O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [24.3670]
_cell_length_b [24.4070]
_cell_length_c [4.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H8C8O3]
_chemical_formula_sum '[H128 C128 O48]'
_cell_volume [2841.9546]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0300 0.0656 0.3980 1.0
H H1 16 0.0365 0.2689 0.1258 1.0
H H2 16 0.0507 0.1910 0.6795 1.0
H H3 16 0.0648 0.1241 0.0191 1.0
H H4 16 0.0717 0.4967 0.4425 1.0
H H5 16 0.1005 0.3987 0.8800 1.0
H H6 16 0.1179 0.2216 0.2194 1.0
H H7 16 0.1209 0.0218 0.7614 1.0
C C8 16 0.0062 0.4209 0.8706 1.0
C C9 16 0.0146 0.3786 0.6601 1.0
C C10 16 0.0211 0.1795 0.7945 1.0
C C11 16 0.0293 0.1395 0.9940 1.0
C C12 16 0.0311 0.2968 0.2616 1.0
C C13 16 0.0671 0.3554 0.6257 1.0
C C14 16 0.0749 0.3138 0.4251 1.0
C C15 16 0.1110 0.0053 0.9415 1.0
O O16 16 0.0433 0.4403 0.0153 1.0
O O17 16 0.1108 0.3719 0.7797 1.0
O O18 16 0.1230 0.0432 0.1628 1.0
]
|
[0.426,0.913,0.658,0.326,0.814,0.603,0.933,0.715,0.892,0.949,0.584,0.495,0.959,0.293,0.229,0.214,0.743,0.913,0.892,0.974,1.0,0.462,0.448,0.38,0.366,0.263,0.251,0.199,0.192,0.19,0.187,0.179,0.153,0.129,0.122,0.114,0.096,0.074,0.059,0.056]
|
COD
|
1560818
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7170]
_cell_length_b [8.8810]
_cell_length_c [12.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.6981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2224 0.1910 0.5016 1.0
P P1 4 0.0103 0.5069 0.2027 1.0
P P2 4 0.1855 0.7447 0.0000 1.0
P P3 4 0.2521 0.5467 0.6656 1.0
P P4 4 0.2761 0.5518 0.3360 1.0
P P5 4 0.4916 0.0035 0.3279 1.0
O O6 4 0.0311 0.6861 0.4934 1.0
O O7 4 0.0851 0.1199 0.3520 1.0
O O8 4 0.0867 0.5686 0.7062 1.0
O O9 4 0.0880 0.1166 0.6495 1.0
O O10 4 0.1326 0.6010 0.2704 1.0
O O11 4 0.2085 0.5809 0.9989 1.0
O O12 4 0.2671 0.0965 0.8838 1.0
O O13 4 0.2758 0.6933 0.6010 1.0
O O14 4 0.2799 0.0932 0.1094 1.0
O O15 4 0.2963 0.6862 0.4127 1.0
O O16 4 0.3603 0.5793 0.7601 1.0
O O17 4 0.4148 0.5829 0.2643 1.0
O O18 4 0.4161 0.1156 0.6227 1.0
O O19 4 0.4223 0.1250 0.3887 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.673,0.573,0.569,0.466,0.525,0.524,0.668,0.46,0.476,0.667,0.633,0.473,0.915,0.706,0.675,1.0,0.717,0.697,0.609,0.588,0.577,0.567,0.516,0.513,0.511,0.479,0.471,0.459,0.431,0.387,0.383,0.381,0.37,0.365,0.363]
|
COD
|
2011517
|
C14H14Cl2N2O4
|
data_[H28C28N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.4090]
_cell_length_b [4.5950]
_cell_length_c [15.6670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C7NClO2]
_chemical_formula_sum '[H28 C28 N4 Cl4 O8]'
_cell_volume [793.0523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0628 0.7583 0.1699 1.0
H H1 2 0.0750 0.1392 0.5726 1.0
H H2 2 0.1042 0.5222 0.2422 1.0
H H3 2 0.1442 0.4148 0.5557 1.0
H H4 2 0.1713 0.5404 0.6947 1.0
H H5 2 0.2110 0.8600 0.8180 1.0
H H6 2 0.2273 0.9470 0.4597 1.0
H H7 2 0.2530 0.6198 0.0798 1.0
H H8 2 0.3179 0.3661 0.0453 1.0
H H9 2 0.3476 0.3565 0.7632 1.0
H H10 2 0.3997 0.6588 0.4786 1.0
H H11 2 0.4060 0.7800 0.9930 1.0
H H12 2 0.4645 0.1300 0.3831 1.0
H H13 2 0.4965 0.8593 0.7385 1.0
C C14 2 0.0263 0.8530 0.2851 1.0
C C15 2 0.1012 0.7110 0.2308 1.0
C C16 2 0.1481 0.2330 0.5918 1.0
C C17 2 0.1694 0.3210 0.6893 1.0
C C18 2 0.2408 0.6390 0.9484 1.0
C C19 2 0.2473 0.4700 0.0331 1.0
C C20 2 0.2562 0.0460 0.5886 1.0
C C21 2 0.2812 0.9110 0.5168 1.0
C C22 2 0.2925 0.1880 0.7410 1.0
C C23 2 0.3362 0.0220 0.6714 1.0
C C24 2 0.3697 0.9760 0.8876 1.0
C C25 2 0.3836 0.7440 0.5275 1.0
C C26 2 0.4405 0.8620 0.6819 1.0
C C27 2 0.4630 0.7250 0.6098 1.0
N N28 2 0.2809 0.0070 0.8136 1.0
N N29 2 0.3446 0.7940 0.9517 1.0
Cl Cl30 2 0.1213 0.2483 0.0263 1.0
Cl Cl31 2 0.2476 0.8432 0.2536 1.0
O O32 2 0.0494 0.0670 0.3267 1.0
O O33 2 0.0767 0.2010 0.7257 1.0
O O34 2 0.1507 0.6420 0.8868 1.0
O O35 2 0.4685 0.1010 0.9021 1.0
]
|
[0.928,0.859,0.85,0.928,0.859,0.8,0.906,0.877,0.756,0.737,0.796,0.983,0.662,0.718,0.855,0.8,0.941,0.923,0.877,0.756,1.0,0.994,0.991,0.991,0.984,0.981,0.975,0.972,0.972,0.972,0.972,0.972,0.969,0.969,0.969,0.969,0.969,0.966,0.966,0.966]
|
COD
|
2222157
|
C18H19ClN4O3
|
data_[H38C36N8Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9083]
_cell_length_b [10.2600]
_cell_length_c [10.9075]
_cell_angle_alpha [93.3940]
_cell_angle_beta [99.3790]
_cell_angle_gamma [90.2030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C18N4ClO3]
_chemical_formula_sum '[H38 C36 N8 Cl2 O6]'
_cell_volume [871.5846]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0503 0.8894 0.3711 1.0
H H1 2 0.0910 0.2594 0.5276 1.0
H H2 2 0.0951 0.9346 0.7165 1.0
H H3 2 0.1017 0.8088 0.9961 1.0
H H4 2 0.1200 0.4247 0.9827 1.0
H H5 2 0.1254 0.9888 0.1390 1.0
H H6 2 0.1321 0.6126 0.5836 1.0
H H7 2 0.1470 0.5812 0.4434 1.0
H H8 2 0.1757 0.9284 0.9365 1.0
H H9 2 0.2070 0.2792 0.8618 1.0
H H10 2 0.2098 0.4799 0.5425 1.0
H H11 2 0.2544 0.8823 0.1918 1.0
H H12 2 0.3160 0.1750 0.9282 1.0
H H13 2 0.3207 0.0034 0.1314 1.0
H H14 2 0.3670 0.6038 0.2734 1.0
H H15 2 0.3844 0.9116 0.7115 1.0
H H16 2 0.3883 0.5040 0.7581 1.0
H H17 2 0.3980 0.2794 0.8553 1.0
H H18 2 0.4714 0.9400 0.3884 1.0
C C19 2 0.0652 0.0999 0.6240 1.0
C C20 2 0.1492 0.1887 0.5630 1.0
C C21 2 0.1527 0.9952 0.6777 1.0
C C22 2 0.1986 0.8685 0.0027 1.0
C C23 2 0.2004 0.5711 0.5278 1.0
C C24 2 0.2188 0.5321 0.1303 1.0
C C25 2 0.2274 0.9424 0.1275 1.0
C C26 2 0.3158 0.2635 0.9084 1.0
C C27 2 0.3215 0.1708 0.5555 1.0
C C28 2 0.3256 0.9808 0.6736 1.0
C C29 2 0.3489 0.7140 0.8928 1.0
C C30 2 0.3501 0.3529 0.0244 1.0
C C31 2 0.3622 0.3027 0.3735 1.0
C C32 2 0.3748 0.6326 0.5495 1.0
C C33 2 0.4120 0.0689 0.6133 1.0
C C34 2 0.4931 0.3594 0.1123 1.0
C C35 2 0.4961 0.3746 0.3448 1.0
C C36 2 0.4981 0.5514 0.7704 1.0
N N37 2 0.2148 0.4346 0.0376 1.0
N N38 2 0.3653 0.5457 0.2128 1.0
N N39 2 0.4098 0.2569 0.4888 1.0
N N40 2 0.4256 0.7036 0.4633 1.0
Cl Cl41 2 0.1650 0.2729 0.2859 1.0
O O42 2 0.0949 0.6047 0.1341 1.0
O O43 2 0.2229 0.7013 0.8125 1.0
O O44 2 0.3544 0.7970 0.9937 1.0
]
|
[0.276,0.289,0.336,0.298,0.368,0.197,0.565,0.915,0.237,0.175,0.315,0.349,0.243,0.275,0.137,0.284,0.428,0.424,0.431,0.296,1.0,0.518,0.459,0.337,0.298,0.277,0.256,0.239,0.237,0.23,0.227,0.223,0.219,0.209,0.199,0.19,0.182,0.17,0.168,0.167]
|
COD
|
2204532
|
C31H25Cl2N3O10
|
data_[H50C62N6Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.5490]
_cell_length_b [11.7200]
_cell_length_c [12.4580]
_cell_angle_alpha [112.2630]
_cell_angle_beta [95.2230]
_cell_angle_gamma [91.9740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C31N3(ClO5)2]
_chemical_formula_sum '[H50 C62 N6 Cl4 O20]'
_cell_volume [1549.7091]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0331 0.9593 0.2092 0.721
H H1 2 0.0379 0.8171 0.1790 0.721
H H2 2 0.0472 0.2846 0.9248 0.279
H H3 2 0.0620 0.3940 0.4280 1.0
H H4 2 0.0635 0.7144 0.4072 1.0
H H5 2 0.0651 0.9776 0.2053 0.279
H H6 2 0.0750 0.3170 0.3110 1.0
H H7 2 0.0768 0.1311 0.8555 0.721
H H8 2 0.1081 0.2058 0.0486 0.721
H H9 2 0.1086 0.8487 0.1937 0.279
H H10 2 0.1111 0.2684 0.0341 0.279
H H11 2 0.1231 0.9161 0.9471 0.279
H H12 2 0.1246 0.1731 0.9083 0.279
H H13 2 0.1495 0.5710 0.2602 1.0
H H14 2 0.1641 0.7261 0.6957 1.0
H H15 2 0.1720 0.8779 0.9583 0.721
H H16 2 0.1757 0.9311 0.1421 0.279
H H17 2 0.1780 0.9820 0.0835 0.721
H H18 2 0.2109 0.8485 0.0684 0.721
H H19 2 0.2320 0.2000 0.2830 1.0
H H20 2 0.2429 0.9274 0.7720 1.0
H H21 2 0.2503 0.5752 0.5544 1.0
H H22 2 0.3143 0.6245 0.1946 1.0
H H23 2 0.3547 0.0737 0.9846 1.0
H H24 2 0.3754 0.7629 0.9361 1.0
H H25 2 0.3831 0.1547 0.9136 1.0
H H26 2 0.3935 0.8266 0.2722 1.0
H H27 2 0.4116 0.9803 0.7095 1.0
H H28 2 0.4183 0.6434 0.8439 1.0
H H29 2 0.4255 0.3207 0.2343 1.0
H H30 2 0.4452 0.6717 0.9775 1.0
H H31 2 0.4779 0.0740 0.9411 1.0
C C32 2 0.0068 0.8783 0.1530 0.721
C C33 2 0.0318 0.1819 0.0536 0.721
C C34 2 0.0570 0.8696 0.9490 0.279
C C35 2 0.0720 0.2256 0.9570 0.279
C C36 2 0.1000 0.9060 0.1560 0.279
C C37 2 0.1295 0.7372 0.3803 1.0
C C38 2 0.1491 0.4061 0.6264 1.0
C C39 2 0.1604 0.8954 0.0381 0.721
C C40 2 0.1661 0.0626 0.5710 1.0
C C41 2 0.1778 0.8584 0.4276 1.0
C C42 2 0.1782 0.2866 0.4243 1.0
C C43 2 0.1814 0.6524 0.2933 1.0
C C44 2 0.1825 0.4334 0.7534 1.0
C C45 2 0.2069 0.3144 0.5448 1.0
C C46 2 0.2315 0.7466 0.6693 1.0
C C47 2 0.2623 0.3755 0.7925 1.0
C C48 2 0.2646 0.1037 0.5271 1.0
C C49 2 0.2762 0.8932 0.3885 1.0
C C50 2 0.2789 0.8672 0.7154 1.0
C C51 2 0.2799 0.6843 0.2532 1.0
C C52 2 0.2824 0.6565 0.5851 1.0
C C53 2 0.3001 0.2420 0.5800 1.0
C C54 2 0.3179 0.0213 0.4439 1.0
C C55 2 0.3258 0.2775 0.7131 1.0
C C56 2 0.3275 0.8046 0.2997 1.0
C C57 2 0.3795 0.8990 0.6781 1.0
C C58 2 0.3821 0.6881 0.5466 1.0
C C59 2 0.3957 0.2558 0.1656 1.0
C C60 2 0.4145 0.1235 0.9703 1.0
C C61 2 0.4157 0.2600 0.5366 1.0
C C62 2 0.4326 0.8078 0.5926 1.0
C C63 2 0.4369 0.7077 0.9199 1.0
C C64 2 0.4625 0.1703 0.4524 1.0
C C65 2 0.4749 0.3821 0.5875 1.0
N N66 2 0.0220 0.8440 0.0390 0.279
N N67 2 0.0456 0.8631 0.0444 0.721
N N68 2 0.1028 0.3439 0.3817 1.0
N N69 2 0.4559 0.2249 0.0769 1.0
Cl Cl70 2 0.1103 0.5470 0.8471 1.0
Cl Cl71 2 0.2990 0.4079 0.9381 1.0
O O72 2 0.0011 0.1918 0.1526 0.721
O O73 2 0.0250 0.1880 0.1340 0.279
O O74 2 0.0726 0.4680 0.6023 1.0
O O75 2 0.1188 0.1268 0.6520 1.0
O O76 2 0.1246 0.9409 0.5161 1.0
O O77 2 0.2321 0.1979 0.3500 1.0
O O78 2 0.3001 0.2024 0.1623 1.0
O O79 2 0.3972 0.2238 0.7489 1.0
O O80 2 0.4150 0.0509 0.4014 1.0
O O81 2 0.4276 0.5957 0.4589 1.0
O O82 2 0.4459 0.4663 0.6690 1.0
]
|
[0.266,0.244,0.316,0.195,0.38,0.311,0.272,0.086,0.261,0.297,0.254,0.372,0.282,0.371,0.254,0.512,0.316,0.16,0.341,0.492,1.0,0.604,0.557,0.486,0.469,0.315,0.31,0.274,0.258,0.236,0.234,0.23,0.224,0.219,0.21,0.188,0.169,0.165,0.159,0.156]
|
COD
|
2243735
|
C27H22F2O4
|
data_[H44C54O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1489]
_cell_length_b [11.1827]
_cell_length_c [11.6411]
_cell_angle_alpha [66.7240]
_cell_angle_beta [77.6930]
_cell_angle_gamma [63.6130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C27(O2F)2]
_chemical_formula_sum '[H44 C54 O8 F4]'
_cell_volume [1086.0634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0100 0.5530 0.6770 1.0
H H1 2 0.0425 0.3529 0.5425 1.0
H H2 2 0.0442 0.1676 0.4941 1.0
H H3 2 0.0993 0.6821 0.8412 1.0
H H4 2 0.1309 0.2210 0.2332 1.0
H H5 2 0.1473 0.0884 0.8966 1.0
H H6 2 0.1499 0.9026 0.8481 1.0
H H7 2 0.2045 0.8148 0.2655 1.0
H H8 2 0.2250 0.5046 0.4715 1.0
H H9 2 0.2447 0.9227 0.1393 1.0
H H10 2 0.2489 0.7780 0.1394 1.0
H H11 2 0.2972 0.4980 0.9666 1.0
H H12 2 0.3006 0.6657 0.6267 1.0
H H13 2 0.3043 0.6492 0.9278 1.0
H H14 2 0.3352 0.4309 0.2991 1.0
H H15 2 0.3854 0.5215 0.0488 1.0
H H16 2 0.3939 0.5212 0.7310 1.0
H H17 2 0.3965 0.8594 0.9730 1.0
H H18 2 0.4051 0.5281 0.5895 1.0
H H19 2 0.4089 0.9518 0.4680 1.0
H H20 2 0.4187 0.1451 0.1799 1.0
H H21 2 0.4738 0.1192 0.7043 1.0
C C22 2 0.0160 0.6941 0.8981 1.0
C C23 2 0.0363 0.6541 0.0268 1.0
C C24 2 0.0649 0.2614 0.6048 1.0
C C25 2 0.0659 0.1519 0.5756 1.0
C C26 2 0.0840 0.3351 0.8907 1.0
C C27 2 0.0961 0.2388 0.7242 1.0
C C28 2 0.0989 0.0207 0.6673 1.0
C C29 2 0.0999 0.3599 0.7518 1.0
C C30 2 0.1206 0.2505 0.1459 1.0
C C31 2 0.1270 0.1049 0.8144 1.0
C C32 2 0.1286 0.9942 0.7862 1.0
C C33 2 0.2231 0.2843 0.9360 1.0
C C34 2 0.2480 0.2358 0.0641 1.0
C C35 2 0.2600 0.3684 0.7148 1.0
C C36 2 0.2672 0.8223 0.1885 1.0
C C37 2 0.2990 0.4114 0.4842 1.0
C C38 2 0.2991 0.5663 0.9983 1.0
C C39 2 0.3340 0.2883 0.8398 1.0
C C40 2 0.3391 0.3204 0.6049 1.0
C C41 2 0.3392 0.5617 0.6552 1.0
C C42 2 0.3646 0.3690 0.3815 1.0
C C43 2 0.3953 0.1815 0.0946 1.0
C C44 2 0.4471 0.1836 0.6220 1.0
C C45 2 0.4735 0.2349 0.4029 1.0
C C46 2 0.4764 0.2376 0.8734 1.0
C C47 2 0.4839 0.8593 0.4795 1.0
C C48 2 0.4952 0.8194 0.9967 1.0
O O49 2 0.0097 0.5129 0.3197 1.0
O O50 2 0.1696 0.6099 0.0731 1.0
O O51 2 0.2199 0.5184 0.6822 1.0
O O52 2 0.4183 0.7516 0.2196 1.0
F F53 2 0.1016 0.9128 0.6383 1.0
F F54 2 0.4561 0.8056 0.6976 1.0
]
|
[0.276,0.267,0.289,0.546,0.301,0.24,0.193,0.209,0.299,0.139,0.21,0.116,0.408,0.234,0.332,0.198,0.441,0.246,0.462,0.277,1.0,0.904,0.712,0.601,0.546,0.426,0.385,0.38,0.371,0.357,0.35,0.338,0.336,0.311,0.294,0.279,0.262,0.253,0.25,0.249]
|
COD
|
2202620
|
C25H20NO2S8Sb
|
data_[Sb2H40C50S16N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7513]
_cell_length_b [12.0130]
_cell_length_c [13.5273]
_cell_angle_alpha [94.0630]
_cell_angle_beta [112.1260]
_cell_angle_gamma [108.1370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbH20C25S8NO2]
_chemical_formula_sum '[Sb2 H40 C50 S16 N2 O4]'
_cell_volume [1502.5287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.4216 0.7337 0.6816 1.0
H H1 2 0.0596 0.1373 0.3158 1.0
H H2 2 0.0790 0.9400 0.0947 1.0
H H3 2 0.0796 0.3338 0.3330 1.0
H H4 2 0.1094 0.9081 0.9380 1.0
H H5 2 0.1095 0.6145 0.6664 1.0
H H6 2 0.1259 0.6529 0.0082 0.5
H H7 2 0.1460 0.5932 0.9807 0.5
H H8 2 0.1481 0.0084 0.7004 1.0
H H9 2 0.1710 0.7297 0.0065 0.5
H H10 2 0.2112 0.6102 0.9515 0.5
H H11 2 0.2125 0.6478 0.1962 1.0
H H12 2 0.2362 0.7467 0.9773 0.5
H H13 2 0.2440 0.2685 0.5899 0.5
H H14 2 0.2563 0.6870 0.9498 0.5
H H15 2 0.2608 0.0836 0.2457 1.0
H H16 2 0.2625 0.2117 0.5564 0.5
H H17 2 0.2908 0.3470 0.5946 0.5
H H18 2 0.3243 0.2536 0.7673 1.0
H H19 2 0.3256 0.0082 0.9336 1.0
H H20 2 0.3278 0.2335 0.5275 0.5
H H21 2 0.3413 0.9589 0.7052 1.0
H H22 2 0.3560 0.3688 0.5658 0.5
H H23 2 0.3746 0.3121 0.5323 0.5
H H24 2 0.3926 0.6587 0.3585 1.0
H H25 2 0.4867 0.8535 0.9141 1.0
H H26 2 0.4979 0.7318 0.0684 1.0
C C27 2 0.0051 0.7254 0.6740 1.0
C C28 2 0.0169 0.8421 0.6842 1.0
C C29 2 0.0174 0.7930 0.3278 1.0
C C30 2 0.1186 0.6945 0.6742 1.0
C C31 2 0.1409 0.9288 0.6946 1.0
C C32 2 0.1595 0.3533 0.9969 1.0
C C33 2 0.1656 0.9835 0.0922 1.0
C C34 2 0.1844 0.9632 0.9996 1.0
C C35 2 0.1896 0.6869 0.4372 1.0
C C36 2 0.2163 0.6732 0.0024 1.0
C C37 2 0.2449 0.7812 0.6857 1.0
C C38 2 0.2562 0.8991 0.6965 1.0
C C39 2 0.2749 0.0686 0.1831 1.0
C C40 2 0.2770 0.8025 0.4556 1.0
C C41 2 0.3061 0.6672 0.2020 1.0
C C42 2 0.3128 0.0233 0.9968 1.0
C C43 2 0.3339 0.6882 0.1119 1.0
C C44 2 0.3343 0.2913 0.5839 1.0
C C45 2 0.3389 0.3758 0.2006 1.0
C C46 2 0.4046 0.1311 0.1800 1.0
C C47 2 0.4141 0.6745 0.2992 1.0
C C48 2 0.4188 0.2743 0.7750 1.0
C C49 2 0.4236 0.4004 0.1456 1.0
C C50 2 0.4250 0.1070 0.0876 1.0
C C51 2 0.4747 0.7173 0.1271 1.0
S S52 2 0.0060 0.6503 0.3552 1.0
S S53 2 0.1540 0.3377 0.1242 1.0
S S54 2 0.1948 0.8999 0.3937 1.0
S S55 2 0.2466 0.5799 0.4995 1.0
S S56 2 0.3365 0.3918 0.0055 1.0
S S57 2 0.3926 0.5755 0.7964 1.0
S S58 2 0.4012 0.3650 0.3362 1.0
S S59 2 0.4589 0.8620 0.5466 1.0
N N60 2 0.4496 0.2959 0.6888 1.0
O O61 2 0.0550 0.3421 0.9147 1.0
O O62 2 0.0849 0.1838 0.7297 1.0
]
|
[0.379,0.12,0.206,0.149,0.48,0.395,0.176,0.384,0.36,0.45,0.266,0.242,0.242,0.374,0.336,0.492,0.409,0.221,0.27,0.48,1.0,0.963,0.868,0.864,0.794,0.781,0.744,0.741,0.717,0.701,0.68,0.648,0.634,0.613,0.605,0.594,0.591,0.59,0.58,0.563]
|
COD
|
2220563
|
C18H40N2O2S2
|
data_[H160C72S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0530]
_cell_length_b [9.5780]
_cell_length_c [18.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C9SNO]
_chemical_formula_sum '[H160 C72 S8 N8 O8]'
_cell_volume [2283.7806]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0045 0.1715 0.8077 1.0
H H1 4 0.0104 0.0656 0.6137 1.0
H H2 4 0.0342 0.0976 0.0528 1.0
H H3 4 0.0487 0.0385 0.1325 1.0
H H4 4 0.0663 0.1977 0.1175 1.0
H H5 4 0.0677 0.5590 0.2543 1.0
H H6 4 0.0735 0.5272 0.8304 1.0
H H7 4 0.0817 0.0308 0.4106 1.0
H H8 4 0.0860 0.2211 0.8672 1.0
H H9 4 0.0879 0.2186 0.2876 1.0
H H10 4 0.1393 0.6798 0.2290 1.0
H H11 4 0.1489 0.5749 0.5071 1.0
H H12 4 0.1505 0.5296 0.1962 1.0
H H13 4 0.1782 0.7480 0.9223 1.0
H H14 4 0.1848 0.1853 0.9873 1.0
H H15 4 0.1955 0.6939 0.6378 1.0
H H16 4 0.2012 0.5013 0.4018 1.0
H H17 4 0.2131 0.2197 0.5549 1.0
H H18 4 0.2234 0.0214 0.1906 1.0
H H19 4 0.2394 0.1811 0.1760 1.0
H H20 4 0.2590 0.7164 0.8632 1.0
H H21 4 0.2723 0.6514 0.9416 1.0
H H22 4 0.2830 0.5328 0.3432 1.0
H H23 4 0.2947 0.1772 0.0246 1.0
H H24 4 0.3093 0.6944 0.0610 1.0
H H25 4 0.3104 0.0665 0.9092 1.0
H H26 4 0.3188 0.0722 0.1482 1.0
H H27 4 0.3503 0.5354 0.5357 1.0
H H28 4 0.3597 0.5051 0.1797 1.0
H H29 4 0.3741 0.0058 0.5951 1.0
H H30 4 0.4005 0.0369 0.4106 1.0
H H31 4 0.4040 0.2004 0.4138 1.0
H H32 4 0.4156 0.0427 0.2761 1.0
H H33 4 0.4180 0.2063 0.2783 1.0
H H34 4 0.4304 0.6734 0.3706 1.0
H H35 4 0.4468 0.0891 0.6495 1.0
H H36 4 0.4486 0.7472 0.4465 1.0
H H37 4 0.4637 0.5854 0.4397 1.0
H H38 4 0.4824 0.1122 0.4616 1.0
H H39 4 0.4936 0.6237 0.2583 1.0
C C40 4 0.0263 0.6336 0.1530 1.0
C C41 4 0.0353 0.0062 0.3708 1.0
C C42 4 0.0445 0.2494 0.8254 1.0
C C43 4 0.0733 0.1052 0.0981 1.0
C C44 4 0.1029 0.5972 0.2136 1.0
C C45 4 0.1863 0.0763 0.0846 1.0
C C46 4 0.1951 0.5733 0.5505 1.0
C C47 4 0.2232 0.1904 0.0331 1.0
C C48 4 0.2476 0.0889 0.1564 1.0
C C49 4 0.2495 0.7320 0.9143 1.0
C C50 4 0.2729 0.5154 0.3942 1.0
C C51 4 0.3049 0.6144 0.5239 1.0
C C52 4 0.3114 0.6413 0.4395 1.0
C C53 4 0.4090 0.0040 0.6423 1.0
C C54 4 0.4240 0.6639 0.4225 1.0
C C55 4 0.4446 0.1168 0.4156 1.0
C C56 4 0.4591 0.1232 0.2808 1.0
C C57 4 0.4815 0.6182 0.1461 1.0
S S58 4 0.0932 0.6862 0.0702 1.0
S S59 4 0.4107 0.7146 0.6417 1.0
N N60 4 0.1534 0.6739 0.6029 1.0
N N61 4 0.3491 0.7371 0.5619 1.0
O O62 4 0.1664 0.5704 0.0576 1.0
O O63 4 0.3391 0.7212 0.7034 1.0
]
|
[0.3,0.216,0.149,0.263,0.127,0.233,0.134,0.329,0.488,0.162,0.227,0.149,0.481,0.246,0.227,0.108,0.439,0.455,0.537,0.275,1.0,0.644,0.634,0.601,0.568,0.547,0.464,0.338,0.315,0.296,0.282,0.278,0.266,0.265,0.263,0.256,0.254,0.245,0.238,0.207]
|
COD
|
2013272
|
C22H19NO2S
|
data_[H76C88S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9730]
_cell_length_b [16.2240]
_cell_length_c [9.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C22SNO2]
_chemical_formula_sum '[H76 C88 S4 N4 O8]'
_cell_volume [1791.4270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0250 0.0698 0.8541 1.0
H H1 4 0.0685 0.7483 0.7071 1.0
H H2 4 0.0972 0.0425 0.5818 1.0
H H3 4 0.1103 0.6062 0.4881 1.0
H H4 4 0.1294 0.2200 0.2739 1.0
H H5 4 0.2111 0.1078 0.9044 1.0
H H6 4 0.2131 0.7379 0.3889 1.0
H H7 4 0.2181 0.6426 0.8270 1.0
H H8 4 0.2301 0.6431 0.3485 1.0
H H9 4 0.2405 0.1398 0.5918 1.0
H H10 4 0.2479 0.5041 0.7801 1.0
H H11 4 0.3113 0.2357 0.7785 1.0
H H12 4 0.3264 0.1698 0.3255 1.0
H H13 4 0.3665 0.0334 0.1017 1.0
H H14 4 0.4257 0.2171 0.2541 1.0
H H15 4 0.4270 0.0978 0.6288 1.0
H H16 4 0.4282 0.7310 0.0185 1.0
H H17 4 0.4580 0.5667 0.4767 1.0
H H18 4 0.4706 0.5418 0.1465 1.0
C C19 4 0.0042 0.6672 0.3427 1.0
C C20 4 0.0345 0.6222 0.4669 1.0
C C21 4 0.0463 0.1004 0.9395 1.0
C C22 4 0.0892 0.6944 0.2389 1.0
C C23 4 0.1079 0.1895 0.1886 1.0
C C24 4 0.1566 0.1226 0.9692 1.0
C C25 4 0.1729 0.0249 0.5951 1.0
C C26 4 0.1880 0.1669 0.0944 1.0
C C27 4 0.1969 0.5588 0.1080 1.0
C C28 4 0.2092 0.6979 0.3079 1.0
C C29 4 0.2581 0.0829 0.6016 1.0
C C30 4 0.2668 0.6277 0.7550 1.0
C C31 4 0.2841 0.5452 0.7276 1.0
C C32 4 0.2923 0.7226 0.2012 1.0
C C33 4 0.3098 0.5841 0.1267 1.0
C C34 4 0.3190 0.6903 0.6796 1.0
C C35 4 0.3442 0.2113 0.2539 1.0
C C36 4 0.3551 0.5232 0.6224 1.0
C C37 4 0.3687 0.0579 0.6224 1.0
C C38 4 0.3930 0.6659 0.5752 1.0
C C39 4 0.3945 0.5250 0.1338 1.0
C C40 4 0.4091 0.5827 0.5478 1.0
S S41 4 0.0855 0.6300 0.0739 1.0
N N42 4 0.3415 0.6681 0.1256 1.0
O O43 4 0.2995 0.1862 0.1138 1.0
O O44 4 0.4464 0.7210 0.4955 1.0
]
|
[0.362,0.224,0.358,0.345,0.564,0.723,0.603,0.48,0.632,0.243,0.452,0.355,0.471,0.225,0.458,0.509,0.631,0.466,0.384,0.363,1.0,0.784,0.743,0.589,0.514,0.499,0.493,0.437,0.406,0.399,0.388,0.379,0.372,0.37,0.36,0.347,0.335,0.318,0.307,0.302]
|
COD
|
2243832
|
C6H5NO4
|
data_[H20.0C24.0N4.0O16.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [10.2045]
_cell_length_b [6.1282]
_cell_length_c [9.7293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [H5C6NO4]
_chemical_formula_sum '[H20.0 C24.0 N4.0 O16.0]'
_cell_volume [608.4239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0078 0.2500 0.3957 0.047
H H1 4 0.0078 0.2500 0.6043 0.953
H H2 4 0.0242 0.2500 0.3677 0.953
H H3 4 0.0242 0.2500 0.6323 0.047
H H4 4 0.2690 0.2500 0.1780 0.047
H H5 4 0.2690 0.2500 0.8219 0.953
H H6 4 0.3260 0.2500 0.2000 0.953
H H7 4 0.3260 0.2500 0.8001 0.047
H H8 4 0.4210 0.2500 0.3976 0.953
H H9 4 0.4210 0.2500 0.6024 0.047
C C10 4 0.0919 0.2500 0.4374 0.047
C C11 4 0.0919 0.2500 0.5626 0.953
C C12 4 0.1011 0.2500 0.4226 0.953
C C13 4 0.1011 0.2500 0.5774 0.047
C C14 4 0.2033 0.2500 0.3542 0.047
C C15 4 0.2033 0.2500 0.6458 0.953
C C16 4 0.2280 0.2500 0.3592 0.953
C C17 4 0.2280 0.2500 0.6408 0.047
C C18 4 0.3260 0.2500 0.4173 0.047
C C19 4 0.3260 0.2500 0.5827 0.953
C C20 4 0.4488 0.2500 0.3384 0.047
C C21 4 0.4488 0.2500 0.6616 0.953
N N22 4 0.3327 0.2500 0.4410 0.953
N N23 4 0.3327 0.2500 0.5590 0.047
O O24 4 0.1902 0.2500 0.2169 0.047
O O25 4 0.1902 0.2500 0.7831 0.953
O O26 4 0.2369 0.2500 0.2258 0.953
O O27 4 0.2369 0.2500 0.7742 0.047
O O28 4 0.4385 0.2500 0.2094 0.047
O O29 4 0.4385 0.2500 0.7906 0.953
O O30 4 0.4441 0.2500 0.0968 0.953
O O31 4 0.4441 0.2500 0.9032 0.047
]
|
[0.81,0.945,0.945,0.338,0.624,0.624,0.599,0.599,0.598,0.598,0.84,0.84,0.588,0.19,0.903,0.903,0.193,0.193,0.778,0.729,1.0,0.275,0.259,0.236,0.233,0.229,0.217,0.21,0.194,0.185,0.177,0.176,0.165,0.142,0.138,0.138,0.137,0.134,0.131,0.129]
|
COD
|
2205371
|
C8H14BCl4DF4N2
|
data_[B4H60C32N8Cl16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.3680]
_cell_length_b [8.4961]
_cell_length_c [7.4726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BH15C8N2(ClF)4]
_chemical_formula_sum '[B4 H60 C32 N8 Cl16 F16]'
_cell_volume [1420.0986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1387 0.2500 0.8693 1.0
H H1 8 0.0703 0.6600 0.4040 1.0
H H2 8 0.0838 0.6510 0.1170 1.0
H H3 8 0.1501 0.6570 0.8790 1.0
H H4 8 0.1613 0.5220 0.4430 1.0
H H5 8 0.1724 0.5180 0.1510 1.0
H H6 8 0.2226 0.6110 0.4640 1.0
H H7 8 0.2339 0.6130 0.1770 1.0
H H8 4 0.0509 0.2500 0.1510 1.0
C C9 8 0.1826 0.6104 0.4081 1.0
C C10 8 0.1926 0.6057 0.2039 1.0
C C11 4 0.0255 0.2500 0.2448 1.0
C C12 4 0.0914 0.7500 0.3711 1.0
C C13 4 0.0986 0.7500 0.1669 1.0
C C14 4 0.1693 0.7500 0.9210 1.0
N N15 4 0.1488 0.7500 0.4627 1.0
N N16 4 0.1644 0.7500 0.1221 1.0
Cl Cl17 8 0.0190 0.5786 0.7668 1.0
Cl Cl18 4 0.0679 0.2500 0.4430 1.0
Cl Cl19 4 0.2444 0.7500 0.8487 1.0
F F20 8 0.1612 0.1166 0.7876 1.0
F F21 4 0.0768 0.2500 0.8561 1.0
F F22 4 0.1543 0.2500 0.0497 1.0
]
|
[0.232,0.732,0.446,0.557,0.088,0.945,0.549,0.158,0.296,0.186,0.849,0.892,0.874,0.703,0.249,0.658,0.456,0.481,0.555,0.293,1.0,0.836,0.588,0.553,0.367,0.358,0.328,0.315,0.304,0.299,0.284,0.266,0.229,0.211,0.204,0.203,0.2,0.19,0.181,0.179]
|
COD
|
2019573
|
C44H24FeN12
|
data_[Fe4H96C176N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3618]
_cell_length_b [30.6516]
_cell_length_c [15.6036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH24(C11N3)4]
_chemical_formula_sum '[Fe4 H96 C176 N48]'
_cell_volume [3613.9881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1775 0.6193 0.2338 1.0
H H1 4 0.0484 0.1551 0.6894 1.0
H H2 4 0.0802 0.2304 0.8103 1.0
H H3 4 0.0968 0.1938 0.3260 1.0
H H4 4 0.1033 0.1758 0.0347 1.0
H H5 4 0.1261 0.0911 0.2487 1.0
H H6 4 0.1626 0.1019 0.0707 1.0
H H7 4 0.1784 0.6608 0.4180 1.0
H H8 4 0.1901 0.6953 0.7753 1.0
H H9 4 0.2055 0.5462 0.1038 1.0
H H10 4 0.2104 0.6338 0.5681 1.0
H H11 4 0.2293 0.2465 0.5571 1.0
H H12 4 0.2517 0.6600 0.9475 1.0
H H13 4 0.2589 0.5598 0.6076 1.0
H H14 4 0.2605 0.0286 0.6257 1.0
H H15 4 0.2911 0.0169 0.0520 1.0
H H16 4 0.2983 0.0645 0.7689 1.0
H H17 4 0.3037 0.0595 0.9361 1.0
H H18 4 0.3557 0.6448 0.1217 1.0
H H19 4 0.3634 0.1387 0.7444 1.0
H H20 4 0.4278 0.0770 0.3700 1.0
H H21 4 0.4322 0.5892 0.9502 1.0
H H22 4 0.4519 0.0768 0.1682 1.0
H H23 4 0.4604 0.6146 0.8023 1.0
H H24 4 0.4695 0.2029 0.6201 1.0
C C25 4 0.0060 0.1489 0.6184 1.0
C C26 4 0.0154 0.7076 0.2088 1.0
C C27 4 0.0249 0.7469 0.7185 1.0
C C28 4 0.0514 0.1278 0.4879 1.0
C C29 4 0.1236 0.1368 0.5947 1.0
C C30 4 0.1308 0.5770 0.7420 1.0
C C31 4 0.1624 0.1148 0.4583 1.0
C C32 4 0.1706 0.6517 0.9624 1.0
C C33 4 0.1741 0.5342 0.7817 1.0
C C34 4 0.1804 0.0954 0.3222 1.0
C C35 4 0.1838 0.7261 0.7690 1.0
C C36 4 0.1905 0.5229 0.8748 1.0
C C37 4 0.1986 0.6304 0.4330 1.0
C C38 4 0.2040 0.5025 0.7287 1.0
C C39 4 0.2173 0.6144 0.5232 1.0
C C40 4 0.2216 0.1654 0.0737 1.0
C C41 4 0.2235 0.5322 0.1638 1.0
C C42 4 0.2324 0.6425 0.0670 1.0
C C43 4 0.2363 0.5614 0.3907 1.0
C C44 4 0.2415 0.5348 0.3177 1.0
C C45 4 0.2457 0.5708 0.5464 1.0
C C46 4 0.2549 0.5425 0.4787 1.0
C C47 4 0.2549 0.0128 0.6760 1.0
C C48 4 0.2567 0.1220 0.0952 1.0
C C49 4 0.2698 0.0102 0.8345 1.0
C C50 4 0.2775 0.0340 0.7604 1.0
C C51 4 0.2796 0.0037 0.9931 1.0
C C52 4 0.2841 0.7332 0.5550 1.0
C C53 4 0.2870 0.0290 0.9245 1.0
C C54 4 0.3116 0.1320 0.6722 1.0
C C55 4 0.3175 0.7037 0.2971 1.0
C C56 4 0.3380 0.7491 0.3117 1.0
C C57 4 0.3437 0.2407 0.0944 1.0
C C58 4 0.3447 0.1087 0.5354 1.0
C C59 4 0.3621 0.0873 0.3946 1.0
C C60 4 0.3625 0.1946 0.1101 1.0
C C61 4 0.4164 0.1181 0.6443 1.0
C C62 4 0.4304 0.1070 0.1528 1.0
C C63 4 0.4442 0.0941 0.5003 1.0
C C64 4 0.4456 0.2252 0.3676 0.5
C C65 4 0.4542 0.1967 0.9093 1.0
C C66 4 0.4592 0.7348 0.5871 1.0
C C67 4 0.4607 0.2248 0.4007 0.5
C C68 4 0.4666 0.6767 0.3346 1.0
C C69 4 0.4862 0.2335 0.6317 1.0
N N70 4 0.0805 0.1087 0.3519 1.0
N N71 4 0.1017 0.6123 0.7117 1.0
N N72 4 0.1255 0.6306 0.0930 1.0
N N73 4 0.1409 0.7320 0.5286 1.0
N N74 4 0.1583 0.6829 0.2465 1.0
N N75 4 0.2058 0.5143 0.9514 1.0
N N76 4 0.2079 0.6048 0.3670 1.0
N N77 4 0.2178 0.5561 0.2330 1.0
N N78 4 0.2265 0.0232 0.1842 1.0
N N79 4 0.3719 0.1926 0.3370 0.5
N N80 4 0.3847 0.1650 0.9064 1.0
N N81 4 0.3960 0.1909 0.3847 0.5
N N82 4 0.4318 0.6333 0.3126 1.0
]
|
[0.22,0.651,0.163,0.269,0.213,0.159,0.142,0.233,0.22,0.332,0.576,0.662,0.577,0.132,0.432,0.135,0.247,0.596,0.598,0.311,1.0,0.952,0.95,0.677,0.618,0.508,0.492,0.48,0.423,0.377,0.377,0.374,0.348,0.341,0.273,0.273,0.264,0.229,0.227,0.222]
|
COD
|
2232471
|
C18H16F4N2
|
data_[H32C36N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4672]
_cell_length_b [8.9296]
_cell_length_c [14.4939]
_cell_angle_alpha [104.9560]
_cell_angle_beta [94.4740]
_cell_angle_gamma [93.6790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9NF2]
_chemical_formula_sum '[H32 C36 N4 F8]'
_cell_volume [803.1034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0593 0.8975 0.5995 1.0
H H1 2 0.0605 0.1615 0.0429 1.0
H H2 2 0.0627 0.3743 0.3153 1.0
H H3 2 0.0978 0.4343 0.5706 1.0
H H4 2 0.1225 0.8546 0.8284 1.0
H H5 2 0.1286 0.2943 0.3989 1.0
H H6 2 0.1288 0.4491 0.0755 1.0
H H7 2 0.1461 0.9314 0.2575 1.0
H H8 2 0.1474 0.0238 0.0824 1.0
H H9 2 0.1488 0.5737 0.4541 1.0
H H10 2 0.1652 0.7293 0.3323 1.0
H H11 2 0.2825 0.9154 0.9229 1.0
H H12 2 0.3272 0.3210 0.1684 1.0
H H13 2 0.3351 0.5768 0.7664 1.0
H H14 2 0.4662 0.1137 0.9310 1.0
H H15 2 0.4716 0.7076 0.4236 1.0
C C16 2 0.0163 0.5095 0.4504 1.0
C C17 2 0.0223 0.3548 0.3759 1.0
C C18 2 0.0243 0.0557 0.0496 1.0
C C19 2 0.1558 0.9390 0.8883 1.0
C C20 2 0.1858 0.8667 0.6239 1.0
C C21 2 0.2661 0.4898 0.1022 1.0
C C22 2 0.2691 0.9231 0.2955 1.0
C C23 2 0.2816 0.8033 0.3394 1.0
C C24 2 0.3370 0.3898 0.8219 1.0
C C25 2 0.3530 0.6246 0.0873 1.0
C C26 2 0.3727 0.1008 0.5973 1.0
C C27 2 0.3732 0.1589 0.8941 1.0
C C28 2 0.3742 0.9752 0.6378 1.0
C C29 2 0.3840 0.4147 0.1571 1.0
C C30 2 0.4160 0.5254 0.8043 1.0
C C31 2 0.4390 0.0304 0.3082 1.0
C C32 2 0.4472 0.3074 0.8763 1.0
C C33 2 0.4622 0.7900 0.3936 1.0
N N34 2 0.1808 0.7356 0.6420 1.0
N N35 2 0.1964 0.0867 0.8645 1.0
F F36 2 0.1421 0.3330 0.7831 1.0
F F37 2 0.1953 0.1157 0.5452 1.0
F F38 2 0.2360 0.6978 0.0336 1.0
F F39 2 0.4253 0.1448 0.2633 1.0
]
|
[0.293,0.603,0.279,0.31,0.267,0.191,0.284,0.494,0.323,0.328,0.269,0.552,0.196,0.117,0.344,0.368,0.432,0.386,0.27,0.31,1.0,0.175,0.14,0.137,0.131,0.126,0.087,0.075,0.074,0.07,0.065,0.062,0.059,0.058,0.054,0.052,0.05,0.05,0.049,0.049]
|
COD
|
2229194
|
C19H17NO2
|
data_[H136C152N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7163]
_cell_length_b [17.0786]
_cell_length_c [23.4270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H17C19NO2]
_chemical_formula_sum '[H136 C152 N8 O16]'
_cell_volume [3087.2944]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0347 0.0306 0.6425 1.0
H H1 8 0.0401 0.6641 0.6006 1.0
H H2 8 0.0511 0.1134 0.1971 1.0
H H3 8 0.0557 0.0430 0.1139 1.0
H H4 8 0.0689 0.0517 0.2842 1.0
H H5 8 0.0778 0.5956 0.8867 1.0
H H6 8 0.0783 0.7478 0.8699 1.0
H H7 8 0.0948 0.0620 0.5098 1.0
H H8 8 0.1215 0.2108 0.3451 1.0
H H9 8 0.1246 0.6454 0.1320 1.0
H H10 8 0.1399 0.5711 0.0491 1.0
H H11 8 0.1406 0.1746 0.9864 1.0
H H12 8 0.1505 0.2486 0.0692 1.0
H H13 8 0.1678 0.5235 0.8579 1.0
H H14 8 0.1901 0.2114 0.6940 1.0
H H15 8 0.2004 0.7244 0.2254 1.0
H H16 8 0.2414 0.2001 0.7582 1.0
C C17 8 0.0290 0.6425 0.1079 1.0
C C18 8 0.0383 0.5976 0.0582 1.0
C C19 8 0.0459 0.1750 0.0110 1.0
C C20 8 0.0514 0.2198 0.0608 1.0
C C21 8 0.0583 0.0591 0.1986 1.0
C C22 8 0.0598 0.0173 0.1488 1.0
C C23 8 0.0672 0.0221 0.2508 1.0
C C24 8 0.0677 0.5645 0.6507 1.0
C C25 8 0.0688 0.6113 0.5985 1.0
C C26 8 0.0720 0.6016 0.7033 1.0
C C27 8 0.0721 0.5592 0.8556 1.0
C C28 8 0.0735 0.5584 0.7539 1.0
C C29 8 0.0848 0.7221 0.4029 1.0
C C30 8 0.0986 0.6317 0.5019 1.0
C C31 8 0.1014 0.0927 0.4771 1.0
C C32 8 0.1173 0.1817 0.3787 1.0
C C33 8 0.2214 0.7204 0.7220 1.0
C C34 8 0.2359 0.6793 0.4146 1.0
C C35 8 0.2442 0.6332 0.4648 1.0
N N36 8 0.1072 0.5825 0.5505 1.0
O O37 8 0.0671 0.6823 0.7051 1.0
O O38 8 0.0802 0.6007 0.8032 1.0
]
|
[0.256,0.266,0.274,0.171,0.264,0.231,0.246,0.31,0.177,0.443,0.262,0.528,0.281,0.329,0.49,0.142,0.122,0.818,0.397,0.294,1.0,0.564,0.487,0.443,0.407,0.259,0.252,0.225,0.198,0.183,0.178,0.178,0.177,0.148,0.139,0.137,0.13,0.126,0.117,0.114]
|
COD
|
2243217
|
C22H17NO2
|
data_[H68C88N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9850]
_cell_length_b [6.0116]
_cell_length_c [19.1060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C22NO2]
_chemical_formula_sum '[H68 C88 N4 O8]'
_cell_volume [1647.7171]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0163 0.2383 0.0716 1.0
H H1 4 0.0191 0.1259 0.6838 1.0
H H2 4 0.0692 0.1571 0.8180 1.0
H H3 4 0.0965 0.5897 0.5629 1.0
H H4 4 0.1126 0.1876 0.9516 1.0
H H5 4 0.1768 0.7216 0.1649 1.0
H H6 4 0.1864 0.1278 0.5562 1.0
H H7 4 0.2130 0.5087 0.2641 1.0
H H8 4 0.2706 0.6972 0.0514 1.0
H H9 4 0.2736 0.5347 0.3458 1.0
H H10 4 0.2769 0.6616 0.4426 1.0
H H11 4 0.2856 0.2367 0.7239 1.0
H H12 4 0.3373 0.0697 0.1395 1.0
H H13 4 0.3650 0.7010 0.7887 1.0
H H14 4 0.4570 0.6500 0.4884 1.0
H H15 4 0.4600 0.7335 0.7130 1.0
H H16 4 0.4894 0.0688 0.3710 1.0
C C17 4 0.0490 0.1630 0.1137 1.0
C C18 4 0.0506 0.2430 0.1807 1.0
C C19 4 0.0975 0.5354 0.6087 1.0
C C20 4 0.0998 0.1302 0.2464 1.0
C C21 4 0.1006 0.2114 0.3150 1.0
C C22 4 0.1450 0.1822 0.4490 1.0
C C23 4 0.1456 0.6482 0.6698 1.0
C C24 4 0.1471 0.1007 0.3790 1.0
C C25 4 0.1492 0.5706 0.7414 1.0
C C26 4 0.1892 0.0732 0.5113 1.0
C C27 4 0.1975 0.6014 0.8750 1.0
C C28 4 0.1987 0.6835 0.8061 1.0
C C29 4 0.2397 0.6242 0.0083 1.0
C C30 4 0.2435 0.7083 0.9431 1.0
C C31 4 0.2531 0.6097 0.2989 1.0
C C32 4 0.3303 0.1741 0.7047 1.0
C C33 4 0.3619 0.2098 0.1543 1.0
C C34 4 0.3658 0.5394 0.2270 1.0
C C35 4 0.4294 0.2035 0.6250 1.0
C C36 4 0.4349 0.6269 0.1981 1.0
C C37 4 0.4600 0.1682 0.0710 1.0
C C38 4 0.4654 0.5080 0.1480 1.0
N N39 4 0.3339 0.6658 0.2746 1.0
O O40 4 0.4246 0.5125 0.5468 1.0
O O41 4 0.4716 0.7404 0.9501 1.0
]
|
[0.515,0.345,0.703,0.254,0.508,0.502,0.695,0.414,0.348,0.384,0.143,0.902,0.825,0.565,0.906,0.513,0.397,0.811,0.425,0.895,1.0,0.795,0.351,0.348,0.337,0.334,0.305,0.277,0.249,0.233,0.203,0.195,0.186,0.175,0.165,0.162,0.161,0.153,0.151,0.148]
|
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