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
|
2207517
|
C26H32O10
|
data_[H128C104O40]
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_12_12_1]
_cell_length_a [11.2682]
_cell_length_b [14.1695]
_cell_length_c [16.0841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C13O5]
_chemical_formula_sum '[H128 C104 O40]'
_cell_volume [2568.0640]
_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 0.0020 0.3289 0.7759 1.0
H H1 4 0.0087 0.5090 0.0072 1.0
H H2 4 0.0145 0.5772 0.6128 1.0
H H3 4 0.0332 0.1453 0.1060 1.0
H H4 4 0.0386 0.9805 0.7971 1.0
H H5 4 0.0475 0.2579 0.6175 1.0
H H6 4 0.0486 0.2366 0.0520 1.0
H H7 4 0.0602 0.7566 0.5796 1.0
H H8 4 0.0618 0.9506 0.5593 1.0
H H9 4 0.0666 0.7223 0.3948 1.0
H H10 4 0.0688 0.5147 0.3746 1.0
H H11 4 0.0751 0.4660 0.9304 1.0
H H12 4 0.0865 0.6955 0.7689 1.0
H H13 4 0.0981 0.2522 0.3115 1.0
H H14 4 0.1014 0.4026 0.5184 1.0
H H15 4 0.1063 0.8848 0.2763 1.0
H H16 4 0.1287 0.8664 0.7283 1.0
H H17 4 0.1309 0.0119 0.0887 1.0
H H18 4 0.1348 0.1962 0.9427 1.0
H H19 4 0.1515 0.5083 0.2026 1.0
H H20 4 0.1584 0.8146 0.2104 1.0
H H21 4 0.1636 0.6874 0.6028 1.0
H H22 4 0.1709 0.6162 0.2193 1.0
H H23 4 0.1733 0.9360 0.8914 1.0
H H24 4 0.1763 0.7547 0.5260 1.0
H H25 4 0.1772 0.2819 0.2322 1.0
H H26 4 0.1841 0.4573 0.3968 1.0
H H27 4 0.1926 0.5748 0.1302 1.0
H H28 4 0.2115 0.5543 0.5161 1.0
H H29 4 0.2128 0.9159 0.2198 1.0
H H30 4 0.2150 0.9537 0.0296 1.0
H H31 4 0.2179 0.6139 0.4342 1.0
C C32 4 0.0024 0.4941 0.9491 1.0
C C33 4 0.0074 0.6910 0.4277 1.0
C C34 4 0.0191 0.0825 0.9432 1.0
C C35 4 0.0208 0.0823 0.5991 1.0
C C36 4 0.0247 0.9188 0.8228 1.0
C C37 4 0.0367 0.7415 0.8870 1.0
C C38 4 0.0475 0.4318 0.4780 1.0
C C39 4 0.0517 0.9822 0.9750 1.0
C C40 4 0.0634 0.8425 0.7615 1.0
C C41 4 0.0671 0.6410 0.5017 1.0
C C42 4 0.0822 0.7985 0.0333 1.0
C C43 4 0.0925 0.9155 0.9051 1.0
C C44 4 0.1024 0.7502 0.8045 1.0
C C45 4 0.1070 0.8114 0.9410 1.0
C C46 4 0.1185 0.4930 0.4200 1.0
C C47 4 0.1219 0.7170 0.5578 1.0
C C48 4 0.1410 0.1275 0.9373 1.0
C C49 4 0.1573 0.0045 0.0317 1.0
C C50 4 0.1654 0.5773 0.4694 1.0
C C51 4 0.1720 0.2619 0.2872 1.0
C C52 4 0.1766 0.4561 0.7103 1.0
C C53 4 0.1774 0.8639 0.2491 1.0
C C54 4 0.1988 0.5624 0.1888 1.0
C C55 4 0.2313 0.7528 0.8303 1.0
C C56 4 0.2340 0.7851 0.9188 1.0
C C57 4 0.2383 0.1721 0.8116 1.0
O O58 4 0.0074 0.8582 0.0714 1.0
O O59 4 0.0555 0.6502 0.9230 1.0
O O60 4 0.0954 0.0917 0.6504 1.0
O O61 4 0.1012 0.4097 0.6609 1.0
O O62 4 0.1275 0.7377 0.0731 1.0
O O63 4 0.1440 0.5065 0.7651 1.0
O O64 4 0.1796 0.2046 0.4622 1.0
O O65 4 0.1985 0.1030 0.8603 1.0
O O66 4 0.2086 0.0902 0.0020 1.0
O O67 4 0.2091 0.2524 0.8208 1.0
]
|
[0.106,0.122,0.127,0.214,0.226,0.255,0.235,0.15,0.36,0.279,0.092,0.205,0.296,0.423,0.28,0.43,0.29,0.264,0.501,0.273,1.0,0.883,0.806,0.687,0.596,0.593,0.551,0.498,0.483,0.481,0.461,0.435,0.43,0.396,0.37,0.361,0.358,0.348,0.297,0.293]
|
COD
|
2220454
|
C20H14ClFeN4O2
|
data_[Fe4H56C80N16Cl4O8]
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
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 [11.8532]
_cell_length_b [8.2028]
_cell_length_c [19.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH14C20N4ClO2]
_chemical_formula_sum '[Fe4 H56 C80 N16 Cl4 O8]'
_cell_volume [1800.3091]
_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 0.0652 0.1276 1.0
H H1 4 0.0167 0.6278 0.7699 1.0
H H2 4 0.0283 0.0778 0.6083 1.0
H H3 4 0.0557 0.5483 0.1716 1.0
H H4 4 0.0986 0.2317 0.7411 1.0
H H5 4 0.1252 0.5840 0.0041 1.0
H H6 4 0.1970 0.7287 0.3176 1.0
H H7 4 0.2160 0.1669 0.9400 1.0
H H8 4 0.2468 0.6585 0.2062 1.0
H H9 4 0.2813 0.0153 0.4683 1.0
H H10 4 0.3060 0.5124 0.3805 1.0
H H11 4 0.4431 0.6495 0.2127 1.0
H H12 4 0.4541 0.6311 0.9905 1.0
H H13 4 0.4785 0.6227 0.5509 1.0
H H14 4 0.4836 0.5844 0.8281 1.0
C C15 4 0.0054 0.6603 0.5525 1.0
C C16 4 0.0298 0.1854 0.7049 1.0
C C17 4 0.0440 0.6787 0.3379 1.0
C C18 4 0.0580 0.0496 0.9109 1.0
C C19 4 0.0735 0.0607 0.6587 1.0
C C20 4 0.1619 0.6559 0.3412 1.0
C C21 4 0.1743 0.0783 0.9144 1.0
C C22 4 0.1950 0.6438 0.0128 1.0
C C23 4 0.2026 0.0694 0.6669 1.0
C C24 4 0.2078 0.7053 0.5471 1.0
C C25 4 0.2274 0.5277 0.3789 1.0
C C26 4 0.2772 0.5649 0.1917 1.0
C C27 4 0.2889 0.5846 0.9919 1.0
C C28 4 0.3146 0.6191 0.5630 1.0
C C29 4 0.3610 0.2079 0.6477 1.0
C C30 4 0.3928 0.6721 0.0056 1.0
C C31 4 0.3936 0.5606 0.1950 1.0
C C32 4 0.4008 0.1411 0.1189 1.0
C C33 4 0.4076 0.6804 0.5414 1.0
C C34 4 0.4378 0.0788 0.6715 1.0
N N35 4 0.0069 0.0763 0.1263 1.0
N N36 4 0.1224 0.6238 0.5716 1.0
N N37 4 0.2466 0.2063 0.6469 1.0
N N38 4 0.3113 0.0301 0.0983 1.0
Cl Cl39 4 0.2480 0.5102 0.7476 1.0
O O40 4 0.0485 0.2335 0.4898 1.0
O O41 4 0.4993 0.6292 0.3857 1.0
]
|
[0.304,0.131,0.2,0.328,0.253,0.357,0.772,0.114,0.173,0.213,0.397,0.361,0.642,0.334,0.295,0.155,0.447,0.503,0.645,0.687,1.0,0.676,0.551,0.432,0.415,0.41,0.359,0.335,0.277,0.258,0.255,0.254,0.253,0.252,0.248,0.235,0.232,0.213,0.207,0.206]
|
COD
|
2014967
|
C12H12N2O2
|
data_[H96C96N16O16]
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 [C2/c]
_cell_length_a [12.1176]
_cell_length_b [11.3888]
_cell_length_c [15.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C6NO]
_chemical_formula_sum '[H96 C96 N16 O16]'
_cell_volume [2081.8687]
_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 8 0.0122 0.0012 0.6794 1.0
H H1 8 0.0152 0.3277 0.0989 1.0
H H2 8 0.0200 0.2031 0.5844 1.0
H H3 8 0.0226 0.3814 0.0031 1.0
H H4 8 0.0956 0.1687 0.3135 1.0
H H5 8 0.1283 0.4356 0.2982 1.0
H H6 8 0.1304 0.3815 0.0782 1.0
H H7 8 0.1980 0.4262 0.4625 1.0
H H8 8 0.2148 0.4511 0.2297 1.0
H H9 8 0.2384 0.2454 0.8475 1.0
H H10 8 0.2404 0.0589 0.6664 1.0
H H11 8 0.2481 0.2967 0.5799 1.0
C C12 8 0.0512 0.0140 0.3640 1.0
C C13 8 0.0632 0.3378 0.0533 1.0
C C14 8 0.0832 0.0633 0.9336 1.0
C C15 8 0.0955 0.2209 0.0227 1.0
C C16 8 0.1151 0.1138 0.3602 1.0
C C17 8 0.1736 0.0427 0.0017 1.0
C C18 8 0.1798 0.1438 0.0603 1.0
C C19 8 0.1922 0.3994 0.7975 1.0
C C20 8 0.1993 0.4711 0.2890 1.0
C C21 8 0.2082 0.1349 0.4245 1.0
C C22 8 0.2382 0.0583 0.4946 1.0
C C23 8 0.2482 0.3270 0.8592 1.0
N N24 8 0.0379 0.1712 0.9490 1.0
N N25 8 0.1222 0.3433 0.7239 1.0
O O26 8 0.0668 0.4073 0.6678 1.0
O O27 8 0.1192 0.2347 0.7167 1.0
]
|
[0.586,0.403,0.485,0.892,0.392,0.236,0.374,0.194,0.928,0.185,0.566,0.622,0.564,0.44,0.52,0.315,0.852,0.388,0.752,0.784,1.0,0.964,0.823,0.8,0.74,0.737,0.684,0.657,0.651,0.57,0.554,0.538,0.521,0.52,0.496,0.399,0.395,0.394,0.382,0.379]
|
COD
|
2237963
|
C17H14F2O3
|
data_[H56C68O12F8]
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 [P2_1/c]
_cell_length_a [8.7444]
_cell_length_b [8.4832]
_cell_length_c [21.0984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17O3F2]
_chemical_formula_sum '[H56 C68 O12 F8]'
_cell_volume [1467.2464]
_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 0.0345 0.5214 0.8507 1.0
H H1 4 0.0702 0.7191 0.9747 0.57
H H2 4 0.0703 0.1719 0.6786 1.0
H H3 4 0.0809 0.6320 0.8007 1.0
H H4 4 0.1027 0.1023 0.8529 1.0
H H5 4 0.1355 0.5047 0.6379 0.43
H H6 4 0.1684 0.1228 0.5148 1.0
H H7 4 0.2174 0.5254 0.1416 1.0
H H8 4 0.3241 0.2139 0.8472 1.0
H H9 4 0.3563 0.6601 0.4494 1.0
H H10 4 0.3675 0.1111 0.4611 1.0
H H11 4 0.3719 0.2429 0.7574 1.0
H H12 4 0.4142 0.7030 0.9132 1.0
H H13 4 0.4408 0.2439 0.6616 1.0
H H14 4 0.4933 0.1352 0.0737 1.0
C C15 4 0.0078 0.0882 0.6883 1.0
C C16 4 0.0341 0.7444 0.5102 1.0
C C17 4 0.0690 0.1385 0.8876 1.0
C C18 4 0.0720 0.5818 0.6064 1.0
C C19 4 0.1079 0.1977 0.4841 1.0
C C20 4 0.1230 0.6347 0.5554 1.0
C C21 4 0.1614 0.2499 0.9329 1.0
C C22 4 0.2443 0.5701 0.2379 1.0
C C23 4 0.2864 0.5714 0.1813 1.0
C C24 4 0.3113 0.1825 0.4277 1.0
C C25 4 0.3477 0.6394 0.2982 1.0
C C26 4 0.3745 0.2123 0.3806 1.0
C C27 4 0.4020 0.6849 0.4153 1.0
C C28 4 0.4326 0.6415 0.1824 1.0
C C29 4 0.4687 0.2096 0.2586 1.0
C C30 4 0.4770 0.6316 0.1207 1.0
C C31 4 0.4902 0.7091 0.2990 1.0
O O32 4 0.1082 0.5008 0.2432 1.0
O O33 4 0.2963 0.6291 0.3515 1.0
O O34 4 0.3939 0.5540 0.0721 1.0
F F35 4 0.0807 0.7160 0.9602 0.43
F F36 4 0.1565 0.0304 0.1462 0.57
F F37 4 0.2620 0.5776 0.5504 1.0
]
|
[0.304,0.28,0.194,0.368,0.47,0.236,0.235,0.276,0.485,0.189,0.264,0.35,0.265,0.491,0.155,0.492,0.335,0.503,0.304,0.254,1.0,0.862,0.374,0.346,0.296,0.259,0.24,0.18,0.162,0.159,0.158,0.157,0.156,0.154,0.145,0.144,0.137,0.126,0.115,0.112]
|
COD
|
2018392
|
C11H17N3O3
|
data_[H136C88N24O24]
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 [11.9311]
_cell_length_b [15.9858]
_cell_length_c [14.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C11(NO)3]
_chemical_formula_sum '[H136 C88 N24 O24]'
_cell_volume [2387.6768]
_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 0.0062 0.0456 0.4292 1.0
H H1 4 0.0064 0.6934 0.0882 1.0
H H2 4 0.0290 0.1954 0.2253 1.0
H H3 4 0.0452 0.0748 0.3471 1.0
H H4 4 0.0471 0.5575 0.7120 1.0
H H5 4 0.0613 0.1212 0.5963 1.0
H H6 4 0.0699 0.5754 0.9236 1.0
H H7 4 0.0934 0.1975 0.8529 1.0
H H8 4 0.0983 0.7234 0.9336 1.0
H H9 4 0.1088 0.6857 0.8391 1.0
H H10 4 0.1159 0.6846 0.2136 1.0
H H11 4 0.1232 0.2334 0.1895 1.0
H H12 4 0.1425 0.5961 0.5095 1.0
H H13 4 0.1513 0.6560 0.1291 1.0
H H14 4 0.2254 0.2432 0.8741 1.0
H H15 4 0.2525 0.0958 0.8794 1.0
H H16 4 0.2565 0.1016 0.2355 1.0
H H17 4 0.2602 0.1350 0.7842 1.0
H H18 4 0.2622 0.0753 0.1346 1.0
H H19 4 0.3090 0.2201 0.1715 1.0
H H20 4 0.3113 0.7011 0.8294 1.0
H H21 4 0.3465 0.5905 0.4685 1.0
H H22 4 0.3509 0.7243 0.7459 1.0
H H23 4 0.3675 0.6352 0.1292 1.0
H H24 4 0.3747 0.6604 0.0287 1.0
H H25 4 0.4117 0.2204 0.3577 1.0
H H26 4 0.4249 0.5157 0.0701 1.0
H H27 4 0.4348 0.1727 0.1834 1.0
H H28 4 0.4414 0.5258 0.2710 1.0
H H29 4 0.4507 0.0638 0.4194 1.0
H H30 4 0.4516 0.7454 0.8700 1.0
H H31 4 0.4745 0.1241 0.6746 1.0
H H32 4 0.4872 0.7384 0.6691 1.0
H H33 4 0.4893 0.6018 0.9112 1.0
C C34 4 0.0059 0.1119 0.6262 1.0
C C35 4 0.0293 0.5710 0.1418 1.0
C C36 4 0.0472 0.6955 0.8630 1.0
C C37 4 0.0660 0.2479 0.2164 1.0
C C38 4 0.0702 0.5818 0.5960 1.0
C C39 4 0.0803 0.6592 0.1433 1.0
C C40 4 0.1395 0.5142 0.2284 1.0
C C41 4 0.1489 0.2075 0.8232 1.0
C C42 4 0.1867 0.5534 0.3371 1.0
C C43 4 0.2001 0.1246 0.8095 1.0
C C44 4 0.2400 0.5457 0.7816 1.0
C C45 4 0.2508 0.5070 0.2064 1.0
C C46 4 0.3036 0.5789 0.6466 1.0
C C47 4 0.3168 0.0946 0.2097 1.0
C C48 4 0.3531 0.5519 0.7611 1.0
C C49 4 0.3802 0.1785 0.2145 1.0
C C50 4 0.3853 0.7053 0.8188 1.0
C C51 4 0.4183 0.5623 0.3842 1.0
C C52 4 0.4286 0.6421 0.1042 1.0
C C53 4 0.4511 0.6194 0.8364 1.0
C C54 4 0.4675 0.2090 0.3286 1.0
C C55 4 0.4946 0.5584 0.1117 1.0
N N56 4 0.0875 0.0702 0.7317 1.0
N N57 4 0.1116 0.5608 0.6988 1.0
N N58 4 0.1701 0.5911 0.5762 1.0
N N59 4 0.3176 0.5752 0.4026 1.0
N N60 4 0.3787 0.5297 0.2859 1.0
N N61 4 0.4191 0.0307 0.2754 1.0
O O62 4 0.0465 0.0924 0.9740 1.0
O O63 4 0.1075 0.5659 0.3634 1.0
O O64 4 0.2283 0.0191 0.6217 1.0
O O65 4 0.2638 0.5277 0.8697 1.0
O O66 4 0.3822 0.5889 0.6194 1.0
O O67 4 0.4667 0.0807 0.0498 1.0
]
|
[0.123,0.348,0.481,0.319,0.235,0.403,0.299,0.47,0.247,0.218,0.338,0.178,0.571,0.434,0.328,0.565,0.37,0.655,0.341,0.339,1.0,0.954,0.397,0.383,0.359,0.356,0.351,0.267,0.266,0.243,0.215,0.213,0.209,0.202,0.2,0.184,0.184,0.183,0.175,0.175]
|
COD
|
2014437
|
C29H36O4
|
data_[H144.0C116O16]
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 [16.2931]
_cell_length_b [10.1951]
_cell_length_c [16.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36C29O4]
_chemical_formula_sum '[H144.0 C116 O16]'
_cell_volume [2590.4365]
_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 0.0263 0.5261 0.8506 1.0
H H1 4 0.0297 0.6866 0.6233 1.0
H H2 4 0.0433 0.2271 0.8352 1.0
H H3 4 0.0435 0.0833 0.8744 1.0
H H4 4 0.0451 0.1313 0.6984 1.0
H H5 4 0.0459 0.5126 0.2375 1.0
H H6 4 0.0568 0.1375 0.5090 1.0
H H7 4 0.0675 0.0795 0.1995 1.0
H H8 4 0.0775 0.7230 0.8995 1.0
H H9 4 0.1204 0.1802 0.0650 1.0
H H10 4 0.1404 0.0434 0.2877 1.0
H H11 4 0.1428 0.5536 0.0787 1.0
H H12 4 0.1432 0.5322 0.9823 1.0
H H13 4 0.1437 0.5197 0.6996 1.0
H H14 4 0.1650 0.7463 0.6964 1.0
H H15 4 0.2049 0.1672 0.9023 0.3
H H16 4 0.2131 0.5292 0.5259 1.0
H H17 4 0.2142 0.2440 0.5991 1.0
H H18 4 0.2224 0.1545 0.8326 0.7
H H19 4 0.2296 0.1834 0.9308 0.7
H H20 4 0.2481 0.0218 0.7139 1.0
H H21 4 0.2538 0.1635 0.8315 0.3
H H22 4 0.2877 0.5474 0.9372 1.0
H H23 4 0.3170 0.0694 0.1546 1.0
H H24 4 0.3316 0.5236 0.2896 1.0
H H25 4 0.3338 0.2494 0.5053 0.3
H H26 4 0.3397 0.0134 0.2502 1.0
H H27 4 0.3555 0.1821 0.5098 0.7
H H28 4 0.3571 0.7128 0.7656 1.0
H H29 4 0.3688 0.2092 0.8611 0.7
H H30 4 0.3770 0.2327 0.3544 0.3
H H31 4 0.3913 0.1370 0.2311 1.0
H H32 4 0.4031 0.6704 0.5402 1.0
H H33 4 0.4242 0.0441 0.0745 1.0
H H34 4 0.4276 0.1589 0.4455 0.3
H H35 4 0.4318 0.1564 0.4656 0.7
H H36 4 0.4544 0.1226 0.7328 1.0
H H37 4 0.4690 0.5221 0.2022 1.0
H H38 4 0.4781 0.5989 0.8184 1.0
H H39 4 0.4874 0.0336 0.8828 1.0
H H40 4 0.4985 0.1078 0.1529 1.0
C C41 4 0.0068 0.1551 0.8435 1.0
C C42 4 0.0089 0.0583 0.7057 1.0
C C43 4 0.0506 0.6057 0.7441 1.0
C C44 4 0.1055 0.0098 0.2316 1.0
C C45 4 0.1107 0.7163 0.7907 1.0
C C46 4 0.1146 0.7389 0.3714 1.0
C C47 4 0.1173 0.1348 0.5376 1.0
C C48 4 0.1537 0.2420 0.5700 1.0
C C49 4 0.1610 0.0068 0.5404 1.0
C C50 4 0.1659 0.7236 0.2514 1.0
C C51 4 0.1713 0.6395 0.4126 1.0
C C52 4 0.1759 0.5999 0.5003 1.0
C C53 4 0.2218 0.6221 0.2892 1.0
C C54 4 0.2244 0.5808 0.3712 1.0
C C55 4 0.2607 0.1477 0.8927 1.0
C C56 4 0.2791 0.5558 0.2450 1.0
C C57 4 0.2965 0.5967 0.0993 1.0
C C58 4 0.3070 0.6393 0.1826 1.0
C C59 4 0.3253 0.6191 0.9594 1.0
C C60 4 0.3292 0.2338 0.9472 0.3
C C61 4 0.3330 0.6665 0.0465 1.0
C C62 4 0.3417 0.2218 0.9040 0.7
C C63 4 0.3508 0.7434 0.7094 1.0
C C64 4 0.3637 0.0536 0.2084 1.0
C C65 4 0.3778 0.7172 0.5763 1.0
C C66 4 0.3796 0.1986 0.4651 0.7
C C67 4 0.3827 0.2147 0.4126 0.3
C C68 4 0.3861 0.6686 0.6574 1.0
C C69 4 0.4309 0.5390 0.6915 1.0
C C70 4 0.4701 0.0256 0.1284 1.0
C C71 4 0.4972 0.0616 0.7237 1.0
O O72 4 0.1352 0.6523 0.5414 1.0
O O73 4 0.2536 0.0209 0.5709 1.0
O O74 4 0.2842 0.0123 0.9142 1.0
O O75 4 0.3639 0.6662 0.9148 1.0
]
|
[0.251,0.309,0.32,0.412,0.231,0.115,0.193,0.333,0.432,0.512,0.565,0.32,0.47,0.383,0.239,0.309,0.185,0.412,0.326,0.396,1.0,0.84,0.653,0.638,0.522,0.465,0.324,0.322,0.312,0.308,0.305,0.301,0.289,0.272,0.249,0.237,0.234,0.231,0.227,0.226]
|
COD
|
2233126
|
C13H9Cl2NO
|
data_[H36C52N4Cl8O4]
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 [11.1371]
_cell_length_b [4.8523]
_cell_length_c [24.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13NCl2O]
_chemical_formula_sum '[H36 C52 N4 Cl8 O4]'
_cell_volume [1162.9383]
_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 0.0476 0.5925 0.7292 1.0
H H1 4 0.1447 0.1713 0.8624 1.0
H H2 4 0.1931 0.6679 0.9686 1.0
H H3 4 0.2461 0.6765 0.2493 1.0
H H4 4 0.2497 0.1328 0.6778 1.0
H H5 4 0.2846 0.6930 0.0731 1.0
H H6 4 0.2901 0.6760 0.8673 1.0
H H7 4 0.3204 0.1537 0.3058 1.0
H H8 4 0.4708 0.6705 0.4568 1.0
C C9 4 0.0495 0.7166 0.7003 1.0
C C10 4 0.0551 0.0829 0.6147 1.0
C C11 4 0.0651 0.0532 0.3986 1.0
C C12 4 0.0654 0.2361 0.3546 1.0
C C13 4 0.1683 0.6448 0.2124 1.0
C C14 4 0.1707 0.0387 0.6697 1.0
C C15 4 0.2764 0.1858 0.4893 1.0
C C16 4 0.3696 0.6171 0.0850 1.0
C C17 4 0.3756 0.6033 0.8790 1.0
C C18 4 0.3890 0.0812 0.5482 1.0
C C19 4 0.3931 0.0933 0.3422 1.0
C C20 4 0.4786 0.6991 0.1395 1.0
C C21 4 0.4835 0.6933 0.9330 1.0
N N22 4 0.1815 0.5014 0.9549 1.0
Cl Cl23 4 0.0621 0.1892 0.0611 1.0
Cl Cl24 4 0.4563 0.5599 0.6873 1.0
O O25 4 0.2729 0.0726 0.9738 1.0
]
|
[0.432,0.445,0.876,0.203,0.422,0.78,0.634,0.422,0.37,0.484,0.462,0.649,0.383,0.261,0.246,0.909,0.468,0.501,0.73,0.099,1.0,0.931,0.791,0.586,0.504,0.49,0.444,0.425,0.302,0.273,0.251,0.247,0.246,0.242,0.227,0.218,0.218,0.215,0.205,0.202]
|
COD
|
2204075
|
C22H19NO6
|
data_[H38C44N2O12]
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 [7.6490]
_cell_length_b [9.3320]
_cell_length_c [14.7250]
_cell_angle_alpha [74.3400]
_cell_angle_beta [75.7700]
_cell_angle_gamma [71.1600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C22NO6]
_chemical_formula_sum '[H38 C44 N2 O12]'
_cell_volume [943.2130]
_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 0.0295 0.7230 0.4548 1.0
H H1 2 0.0314 0.5022 0.7260 1.0
H H2 2 0.0390 0.9451 0.0910 1.0
H H3 2 0.0498 0.0440 0.3674 1.0
H H4 2 0.0525 0.5993 0.9178 1.0
H H5 2 0.0732 0.7825 0.1607 1.0
H H6 2 0.0813 0.7951 0.0515 1.0
H H7 2 0.0893 0.8023 0.7914 1.0
H H8 2 0.1564 0.5877 0.3331 1.0
H H9 2 0.1930 0.9611 0.2929 1.0
H H10 2 0.2067 0.2442 0.8571 1.0
H H11 2 0.2387 0.0877 0.9337 1.0
H H12 2 0.2773 0.9423 0.6679 1.0
H H13 2 0.3501 0.4496 0.6697 1.0
H H14 2 0.3577 0.3849 0.2468 1.0
H H15 2 0.3934 0.5905 0.1222 1.0
H H16 2 0.3989 0.1693 0.0671 1.0
H H17 2 0.4680 0.7220 0.9686 1.0
H H18 2 0.4965 0.8082 0.0394 1.0
C C19 2 0.0205 0.8438 0.1051 1.0
C C20 2 0.0288 0.6072 0.3579 1.0
C C21 2 0.0467 0.3119 0.5697 1.0
C C22 2 0.0846 0.4455 0.6781 1.0
C C23 2 0.1720 0.6020 0.8845 1.0
C C24 2 0.1856 0.1424 0.8763 1.0
C C25 2 0.1945 0.7242 0.8087 1.0
C C26 2 0.2384 0.2826 0.5332 1.0
C C27 2 0.2744 0.4154 0.6443 1.0
C C28 2 0.2919 0.0756 0.3476 1.0
C C29 2 0.3260 0.4844 0.9106 1.0
C C30 2 0.3302 0.2094 0.4528 1.0
C C31 2 0.3502 0.3333 0.5719 1.0
C C32 2 0.3705 0.7321 0.7582 1.0
C C33 2 0.3712 0.7724 0.5351 1.0
C C34 2 0.3997 0.8679 0.6756 1.0
C C35 2 0.4435 0.2417 0.0138 1.0
C C36 2 0.4551 0.0444 0.7657 1.0
C C37 2 0.4750 0.0502 0.3058 1.0
C C38 2 0.4776 0.3875 0.2140 1.0
C C39 2 0.4868 0.8105 0.5837 1.0
C C40 2 0.4981 0.5112 0.1389 1.0
N N41 2 0.1602 0.0235 0.3326 1.0
O O42 2 0.2024 0.8018 0.5542 1.0
O O43 2 0.2131 0.1665 0.4152 1.0
O O44 2 0.2716 0.0575 0.8005 1.0
O O45 2 0.2894 0.3696 0.9871 1.0
O O46 2 0.4551 0.8943 0.2062 1.0
O O47 2 0.4585 0.6954 0.4607 1.0
]
|
[0.293,0.345,0.247,0.262,0.232,0.293,0.307,0.511,0.138,0.604,0.219,0.494,0.199,0.214,0.662,0.35,0.253,0.494,0.512,0.07,1.0,0.266,0.239,0.233,0.161,0.157,0.155,0.133,0.132,0.123,0.112,0.111,0.105,0.101,0.095,0.089,0.084,0.083,0.081,0.078]
|
COD
|
2204023
|
C13H9Cl4O3P
|
data_[P16H144C208Cl64O48]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.9369]
_cell_length_b [19.0631]
_cell_length_c [23.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH9C13Cl4O3]
_chemical_formula_sum '[P16 H144 C208 Cl64 O48]'
_cell_volume [6244.2892]
_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
[
P P0 8 0.0515 0.1116 0.4141 1.0
P P1 8 0.2122 0.1050 0.9192 1.0
H H2 8 0.0141 0.2435 0.5616 1.0
H H3 8 0.0226 0.1577 0.0048 1.0
H H4 8 0.0290 0.1275 0.7377 1.0
H H5 8 0.0357 0.5518 0.4623 1.0
H H6 8 0.0525 0.7496 0.3474 1.0
H H7 8 0.0762 0.0853 0.5726 1.0
H H8 8 0.0883 0.5682 0.9413 1.0
H H9 8 0.1018 0.5439 0.3715 1.0
H H10 8 0.1328 0.1368 0.1640 1.0
H H11 8 0.1330 0.1154 0.6616 1.0
H H12 8 0.1377 0.5293 0.6323 1.0
H H13 8 0.1479 0.5771 0.0637 1.0
H H14 8 0.1770 0.7364 0.6565 1.0
H H15 8 0.1893 0.1024 0.0758 1.0
H H16 8 0.2018 0.5393 0.5409 1.0
H H17 8 0.2363 0.1448 0.2413 1.0
H H18 8 0.2420 0.7455 0.5653 1.0
H H19 8 0.2456 0.1471 0.5081 1.0
C C20 8 0.0041 0.6548 0.4590 1.0
C C21 8 0.0050 0.1159 0.7020 1.0
C C22 8 0.0090 0.7139 0.4249 1.0
C C23 8 0.0337 0.0906 0.6028 1.0
C C24 8 0.0387 0.5914 0.4392 1.0
C C25 8 0.0485 0.7099 0.3703 1.0
C C26 8 0.0647 0.5806 0.9057 1.0
C C27 8 0.0676 0.1084 0.6562 1.0
C C28 8 0.0741 0.6262 0.2495 1.0
C C29 8 0.0781 0.5864 0.3849 1.0
C C30 8 0.0814 0.6459 0.3511 1.0
C C31 8 0.0940 0.6063 0.8051 1.0
C C32 8 0.1096 0.5993 0.1446 1.0
C C33 8 0.1264 0.5894 0.8601 1.0
C C34 8 0.1416 0.6186 0.1991 1.0
C C35 8 0.1533 0.6321 0.6527 1.0
C C36 8 0.1590 0.5725 0.6189 1.0
C C37 8 0.1619 0.6141 0.7549 1.0
C C38 8 0.1711 0.5917 0.0989 1.0
C C39 8 0.1827 0.6969 0.6335 1.0
C C40 8 0.1973 0.5786 0.5642 1.0
C C41 8 0.1976 0.1266 0.1593 1.0
C C42 8 0.2212 0.7022 0.5788 1.0
C C43 8 0.2285 0.6433 0.5445 1.0
C C44 8 0.2314 0.1063 0.1063 1.0
C C45 8 0.2399 0.6321 0.2057 1.0
Cl Cl46 8 0.0045 0.5474 0.2595 1.0
Cl Cl47 8 0.0114 0.1968 0.2648 1.0
Cl Cl48 8 0.0189 0.2127 0.4234 1.0
Cl Cl49 8 0.0837 0.1131 0.8825 1.0
Cl Cl50 8 0.1813 0.1100 0.3794 1.0
Cl Cl51 8 0.2347 0.5364 0.7462 1.0
Cl Cl52 8 0.2446 0.6866 0.7681 1.0
Cl Cl53 8 0.2461 0.7030 0.9344 1.0
O O54 8 0.0104 0.5863 0.1383 1.0
O O55 8 0.0440 0.0731 0.4672 1.0
O O56 8 0.1078 0.6266 0.7067 1.0
O O57 8 0.1275 0.6414 0.2974 1.0
O O58 8 0.2117 0.0616 0.9701 1.0
O O59 8 0.2264 0.5796 0.8671 1.0
]
|
[0.207,0.252,0.284,0.382,0.346,0.274,0.312,0.356,0.53,0.267,0.512,0.583,0.331,0.504,0.367,0.645,0.61,0.559,0.18,0.736,1.0,0.753,0.553,0.411,0.393,0.352,0.296,0.265,0.264,0.207,0.193,0.188,0.166,0.164,0.157,0.154,0.148,0.147,0.141,0.128]
|
COD
|
2218219
|
Br2O3TeZn2
|
data_[Zn16Te8Br16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [10.5446]
_cell_length_b [16.0928]
_cell_length_c [7.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2TeBr2O3]
_chemical_formula_sum '[Zn16 Te8 Br16 O24]'
_cell_volume [1310.7360]
_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
[
Zn Zn0 8 0.0095 0.6077 0.6567 1.0
Zn Zn1 8 0.2347 0.5241 0.8997 1.0
Te Te2 8 0.0298 0.5930 0.2119 1.0
Br Br3 8 0.0884 0.7099 0.8441 1.0
Br Br4 8 0.2075 0.1274 0.9389 1.0
O O5 8 0.0568 0.5097 0.8031 1.0
O O6 8 0.0906 0.5786 0.4378 1.0
O O7 8 0.1882 0.5524 0.1440 1.0
]
|
[0.284,0.522,0.307,0.697,0.64,0.399,0.177,0.494,0.79,0.559,0.459,0.376,0.928,0.378,0.578,0.405,0.807,0.55,0.91,0.996,1.0,0.867,0.667,0.59,0.578,0.551,0.468,0.437,0.38,0.373,0.373,0.371,0.339,0.335,0.281,0.272,0.266,0.262,0.254,0.245]
|
COD
|
2312072
|
C15H16N2O2
|
data_[H64C60N8O8]
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 [30.7086]
_cell_length_b [5.2471]
_cell_length_c [8.0359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C15(NO)2]
_chemical_formula_sum '[H64 C60 N8 O8]'
_cell_volume [1283.8413]
_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 0.0278 0.0160 0.8009 1.0
H H1 4 0.0291 0.2346 0.9403 1.0
H H2 4 0.0471 0.2087 0.2658 1.0
H H3 4 0.0714 0.7423 0.5451 1.0
H H4 4 0.1231 0.1351 0.3314 1.0
H H5 4 0.1416 0.6275 0.1572 1.0
H H6 4 0.1933 0.2351 0.9427 1.0
H H7 4 0.2192 0.6657 0.1879 1.0
H H8 4 0.2383 0.6932 0.5355 1.0
H H9 4 0.2801 0.1721 0.9435 1.0
H H10 4 0.3001 0.6777 0.1882 1.0
H H11 4 0.3538 0.1691 0.0586 1.0
H H12 4 0.3738 0.6807 0.3080 1.0
H H13 4 0.4271 0.1430 0.0460 1.0
H H14 4 0.4881 0.0680 0.7120 1.0
H H15 4 0.4990 0.7240 0.9280 1.0
C C16 4 0.0445 0.1618 0.8519 1.0
C C17 4 0.0897 0.0748 0.9268 1.0
C C18 4 0.0961 0.6443 0.5238 1.0
C C19 4 0.1267 0.2144 0.8975 1.0
C C20 4 0.1380 0.7227 0.5903 1.0
C C21 4 0.1686 0.1368 0.9635 1.0
C C22 4 0.1748 0.5840 0.5600 1.0
C C23 4 0.2204 0.6700 0.6281 1.0
C C24 4 0.2831 0.0041 0.3038 1.0
C C25 4 0.2992 0.1971 0.4150 1.0
C C26 4 0.3109 0.6901 0.7632 1.0
C C27 4 0.3430 0.1983 0.4840 1.0
C C28 4 0.3548 0.6869 0.8347 1.0
C C29 4 0.3713 0.0054 0.4442 1.0
C C30 4 0.4186 0.5121 0.0199 1.0
N N31 4 0.4390 0.2071 0.5660 1.0
N N32 4 0.4827 0.2187 0.6485 1.0
O O33 4 0.2393 0.0241 0.2418 1.0
O O34 4 0.4368 0.7227 0.0394 1.0
]
|
[0.803,0.23,0.598,0.239,0.408,0.248,0.146,0.19,0.817,0.855,0.662,0.653,0.239,0.799,0.254,0.68,0.602,0.337,0.457,0.829,1.0,0.465,0.259,0.257,0.126,0.109,0.077,0.06,0.059,0.056,0.048,0.045,0.041,0.038,0.033,0.032,0.031,0.026,0.025,0.024]
|
COD
|
2240862
|
C24H29N5O7S
|
data_[H58C48S2N10O14]
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]
_cell_length_a [8.7560]
_cell_length_b [10.8110]
_cell_length_c [13.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C24SN5O7]
_chemical_formula_sum '[H58 C48 S2 N10 O14]'
_cell_volume [1260.3329]
_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 0.0075 0.1029 0.9112 1.0
H H1 2 0.0560 0.3442 0.0832 1.0
H H2 2 0.0600 0.6196 0.7652 1.0
H H3 2 0.0627 0.8361 0.4397 1.0
H H4 2 0.0763 0.4113 0.2423 1.0
H H5 2 0.0792 0.6775 0.0171 1.0
H H6 2 0.0864 0.7224 0.1278 1.0
H H7 2 0.0890 0.5431 0.8660 1.0
H H8 2 0.1135 0.0038 0.5674 1.0
H H9 2 0.1385 0.1307 0.7054 1.0
H H10 2 0.1419 0.1685 0.4389 1.0
H H11 2 0.1627 0.6489 0.3964 1.0
H H12 2 0.1911 0.3083 0.4436 1.0
H H13 2 0.2194 0.7527 0.3308 1.0
H H14 2 0.2301 0.8957 0.4607 1.0
H H15 2 0.2358 0.0551 0.8632 1.0
H H16 2 0.2980 0.6310 0.6854 1.0
H H17 2 0.3137 0.8518 0.8824 1.0
H H18 2 0.3617 0.3694 0.3379 1.0
H H19 2 0.3638 0.6731 0.0442 1.0
H H20 2 0.3768 0.3232 0.8020 1.0
H H21 2 0.3837 0.4711 0.9216 1.0
H H22 2 0.3881 0.7083 0.1582 1.0
H H23 2 0.4010 0.4194 0.7189 1.0
H H24 2 0.4314 0.1185 0.0765 1.0
H H25 2 0.4481 0.1222 0.2844 1.0
H H26 2 0.4542 0.3478 0.1900 1.0
H H27 2 0.4588 0.5852 0.1255 1.0
H H28 2 0.4870 0.3492 0.5449 1.0
C C29 2 0.0832 0.6512 0.0852 1.0
C C30 2 0.1288 0.5606 0.8055 1.0
C C31 2 0.1566 0.9733 0.6307 1.0
C C32 2 0.1637 0.3661 0.1128 1.0
C C33 2 0.1698 0.0485 0.7134 1.0
C C34 2 0.1726 0.8194 0.4631 1.0
C C35 2 0.1766 0.4125 0.2205 1.0
C C36 2 0.2075 0.8522 0.6418 1.0
C C37 2 0.2186 0.2264 0.4235 1.0
C C38 2 0.2264 0.5744 0.1192 1.0
C C39 2 0.2277 0.7219 0.3988 1.0
C C40 2 0.2285 0.0040 0.8074 1.0
C C41 2 0.2712 0.8054 0.7362 1.0
C C42 2 0.2766 0.8827 0.8183 1.0
C C43 2 0.2947 0.3260 0.2824 1.0
C C44 2 0.3369 0.6762 0.7478 1.0
C C45 2 0.3481 0.4046 0.7744 1.0
C C46 2 0.3722 0.6412 0.1111 1.0
C C47 2 0.3746 0.1924 0.4809 1.0
C C48 2 0.3855 0.2812 0.2042 1.0
C C49 2 0.3910 0.5046 0.8555 1.0
C C50 2 0.4536 0.0711 0.1392 1.0
C C51 2 0.4804 0.1625 0.2271 1.0
C C52 2 0.4913 0.2649 0.5322 1.0
S S53 2 0.1404 0.4162 0.7334 1.0
N N54 2 0.2848 0.6098 0.8308 1.0
N N55 2 0.3210 0.9837 0.1400 1.0
N N56 2 0.3883 0.6899 0.4399 1.0
N N57 2 0.4240 0.5738 0.4734 1.0
N N58 2 0.4307 0.0753 0.4787 1.0
O O59 2 0.1993 0.7715 0.5628 1.0
O O60 2 0.2153 0.2254 0.3171 1.0
O O61 2 0.2164 0.4638 0.0607 1.0
O O62 2 0.2374 0.5327 0.2191 1.0
O O63 2 0.2482 0.9505 0.0593 1.0
O O64 2 0.2622 0.2632 0.1169 1.0
O O65 2 0.2983 0.9452 0.2195 1.0
]
|
[0.23,0.23,0.222,0.248,0.197,0.197,0.245,0.245,0.292,0.292,0.148,0.174,0.227,0.174,0.117,0.235,0.235,0.468,0.117,0.468,1.0,0.932,0.503,0.289,0.255,0.249,0.247,0.239,0.188,0.184,0.178,0.16,0.159,0.156,0.147,0.146,0.14,0.14,0.14,0.139]
|
COD
|
2216430
|
C20H25CoN6O11
|
data_[Co4H100C80N24O44]
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 [C2/c]
_cell_length_a [10.9490]
_cell_length_b [16.0470]
_cell_length_c [14.4560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH25C20N6O11]
_chemical_formula_sum '[Co4 H100 C80 N24 O44]'
_cell_volume [2485.1310]
_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
[
Co Co0 4 0.0000 0.0062 0.2500 1.0
H H1 8 0.0385 0.1600 0.0301 1.0
H H2 8 0.0504 0.2873 0.1485 1.0
H H3 8 0.0588 0.3895 0.1520 1.0
H H4 8 0.0924 0.4126 0.5562 1.0
H H5 8 0.1169 0.4907 0.4270 1.0
H H6 8 0.1459 0.2348 0.5128 1.0
H H7 8 0.1874 0.2802 0.1126 1.0
H H8 8 0.1917 0.2680 0.8658 1.0
H H9 8 0.2073 0.0744 0.0622 1.0
H H10 8 0.2216 0.2934 0.3443 1.0
H H11 8 0.2232 0.1087 0.7549 1.0
H H12 8 0.2448 0.4160 0.6925 1.0
H H13 4 0.0000 0.4828 0.7500 1.0
C C14 8 0.0141 0.0914 0.9108 1.0
C C15 8 0.0152 0.1503 0.5277 1.0
C C16 8 0.1250 0.1944 0.5530 1.0
C C17 8 0.1288 0.0419 0.9278 1.0
C C18 8 0.1630 0.4454 0.5591 1.0
C C19 8 0.1699 0.1193 0.6972 1.0
C C20 8 0.1773 0.4922 0.4826 1.0
C C21 8 0.2033 0.1780 0.6382 1.0
C C22 8 0.2178 0.0418 0.0112 1.0
C C23 8 0.2454 0.0524 0.3594 1.0
N N24 8 0.0628 0.0767 0.6743 1.0
N N25 8 0.1425 0.0055 0.3535 1.0
N N26 4 0.0000 0.1494 0.2500 1.0
N N27 4 0.0000 0.3333 0.7500 1.0
O O28 8 0.0487 0.3386 0.1216 1.0
O O29 8 0.0568 0.1029 0.1969 1.0
O O30 8 0.0834 0.3707 0.8002 1.0
O O31 8 0.2428 0.2348 0.9096 1.0
O O32 4 0.0000 0.2262 0.2500 1.0
O O33 4 0.0000 0.2598 0.7500 1.0
O O34 4 0.0000 0.4538 0.2500 1.0
]
|
[0.282,0.355,0.454,0.325,0.635,0.43,0.241,0.533,0.221,0.389,0.283,0.517,0.45,0.327,0.678,0.332,0.496,0.754,0.574,0.397,1.0,0.692,0.674,0.566,0.561,0.542,0.53,0.445,0.384,0.379,0.369,0.35,0.35,0.345,0.309,0.297,0.272,0.228,0.226,0.222]
|
COD
|
2221538
|
C15H14O4
|
data_[H84C90O24]
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]
_cell_length_a [10.9221]
_cell_length_b [7.5592]
_cell_length_c [23.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C15O4]
_chemical_formula_sum '[H84 C90 O24]'
_cell_volume [1906.5838]
_cell_formula_units_Z [6]
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 0.0083 0.0285 0.2622 1.0
H H1 2 0.0182 0.7782 0.6588 1.0
H H2 2 0.0381 0.6358 0.9923 1.0
H H3 2 0.0446 0.4547 0.2350 1.0
H H4 2 0.0499 0.1454 0.5014 1.0
H H5 2 0.0511 0.4870 0.8033 1.0
H H6 2 0.0751 0.4805 0.6058 1.0
H H7 2 0.0901 0.9502 0.7456 1.0
H H8 2 0.1029 0.6975 0.4404 1.0
H H9 2 0.1191 0.5127 0.3614 1.0
H H10 2 0.1369 0.4898 0.7533 1.0
H H11 2 0.1457 0.9427 0.1495 1.0
H H12 2 0.1500 0.4476 0.1701 1.0
H H13 2 0.1714 0.2073 0.0170 1.0
H H14 2 0.1724 0.8496 0.0570 1.0
H H15 2 0.1755 0.4334 0.9328 1.0
H H16 2 0.2075 0.2446 0.6353 1.0
H H17 2 0.2095 0.0200 0.9004 1.0
H H18 2 0.2255 0.2618 0.3208 1.0
H H19 2 0.2261 0.0585 0.3965 1.0
H H20 2 0.2274 0.3814 0.4961 1.0
H H21 2 0.2628 0.3683 0.0966 1.0
H H22 2 0.2647 0.7595 0.3813 1.0
H H23 2 0.2681 0.1648 0.2309 1.0
H H24 2 0.2740 0.8500 0.5235 1.0
H H25 2 0.3273 0.2257 0.5076 1.0
H H26 2 0.3316 0.5702 0.8137 1.0
H H27 2 0.3331 0.1309 0.7396 1.0
H H28 2 0.3350 0.5780 0.2620 1.0
H H29 2 0.3496 0.6953 0.0431 1.0
H H30 2 0.3604 0.1445 0.8088 1.0
H H31 2 0.3645 0.4234 0.5277 1.0
H H32 2 0.3818 0.3452 0.9499 1.0
H H33 2 0.3898 0.5806 0.7548 1.0
H H34 2 0.4206 0.2955 0.6577 1.0
H H35 2 0.4491 0.3424 0.3498 1.0
H H36 2 0.4612 0.0583 0.0465 1.0
H H37 2 0.4741 0.6221 0.8154 1.0
H H38 2 0.4852 0.5357 0.3748 1.0
H H39 2 0.4879 0.8547 0.9368 1.0
H H40 2 0.4951 0.1398 0.8786 1.0
H H41 2 0.4993 0.0801 0.3478 1.0
C C42 2 0.0006 0.6989 0.9591 1.0
C C43 2 0.0125 0.8348 0.8675 1.0
C C44 2 0.0262 0.8543 0.6271 1.0
C C45 2 0.0446 0.9753 0.7783 1.0
C C46 2 0.0449 0.0718 0.5340 1.0
C C47 2 0.0468 0.6019 0.4318 1.0
C C48 2 0.0547 0.4596 0.7625 1.0
C C49 2 0.0565 0.4928 0.3849 1.0
C C50 2 0.0648 0.1664 0.7969 1.0
C C51 2 0.0722 0.7461 0.9166 1.0
C C52 2 0.1116 0.3832 0.1374 1.0
C C53 2 0.1211 0.8229 0.5944 1.0
C C54 2 0.1239 0.2421 0.0461 1.0
C C55 2 0.1295 0.9344 0.5470 1.0
C C56 2 0.1615 0.5013 0.6151 1.0
C C57 2 0.1781 0.3356 0.0937 1.0
C C58 2 0.2052 0.6973 0.9235 1.0
C C59 2 0.2068 0.6725 0.6110 1.0
C C60 2 0.2185 0.8801 0.1442 1.0
C C61 2 0.2343 0.8250 0.0891 1.0
C C62 2 0.2387 0.5199 0.9334 1.0
C C63 2 0.2398 0.3604 0.6326 1.0
C C64 2 0.2416 0.0195 0.3595 1.0
C C65 2 0.2418 0.1403 0.3149 1.0
C C66 2 0.2640 0.8417 0.3504 1.0
C C67 2 0.2662 0.0815 0.2612 1.0
C C68 2 0.2854 0.7837 0.2963 1.0
C C69 2 0.2879 0.9034 0.2507 1.0
C C70 2 0.3008 0.8221 0.9243 1.0
C C71 2 0.3078 0.8449 0.1919 1.0
C C72 2 0.3151 0.3513 0.4979 1.0
C C73 2 0.3347 0.7002 0.6257 1.0
C C74 2 0.3398 0.7348 0.0808 1.0
C C75 2 0.3614 0.4666 0.9439 1.0
C C76 2 0.3664 0.3913 0.6461 1.0
C C77 2 0.3908 0.6327 0.7933 1.0
C C78 2 0.3979 0.1175 0.7737 1.0
C C79 2 0.4142 0.5602 0.6428 1.0
C C80 2 0.4158 0.7577 0.1821 1.0
C C81 2 0.4239 0.7690 0.9357 1.0
C C82 2 0.4317 0.7011 0.1272 1.0
C C83 2 0.4451 0.9293 0.7768 1.0
C C84 2 0.4544 0.5929 0.9456 1.0
C C85 2 0.4716 0.3521 0.4391 1.0
C C86 2 0.4975 0.9079 0.6194 1.0
O O87 2 0.0320 0.2736 0.7525 1.0
O O88 2 0.0862 0.8602 0.8248 1.0
O O89 2 0.1096 0.2116 0.8445 1.0
O O90 2 0.2144 0.9140 0.5100 1.0
O O91 2 0.2819 0.0002 0.9169 1.0
O O92 2 0.2971 0.6042 0.2898 1.0
O O93 2 0.3540 0.3858 0.4421 1.0
O O94 2 0.3567 0.8191 0.7874 1.0
O O95 2 0.3712 0.8744 0.6239 1.0
O O96 2 0.4516 0.3890 0.2298 1.0
O O97 2 0.4550 0.7888 0.5225 1.0
O O98 2 0.4952 0.2375 0.7694 1.0
]
|
[0.3,0.182,0.398,0.283,0.167,0.398,0.313,0.339,0.288,0.205,0.288,0.328,0.339,0.292,0.25,0.182,0.159,0.257,0.417,0.339,1.0,0.558,0.521,0.505,0.483,0.448,0.447,0.439,0.438,0.358,0.355,0.316,0.298,0.272,0.27,0.264,0.257,0.249,0.238,0.237]
|
COD
|
2207174
|
C9H9N3O5
|
data_[H18C18N6O10]
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 [4.9309]
_cell_length_b [11.7571]
_cell_length_c [8.7944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C9N3O5]
_chemical_formula_sum '[H18 C18 N6 O10]'
_cell_volume [502.3065]
_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 0.0478 0.8189 0.5223 1.0
H H1 2 0.0511 0.6712 0.8996 1.0
H H2 2 0.0949 0.2334 0.9720 1.0
H H3 2 0.1742 0.1034 0.0229 1.0
H H4 2 0.2481 0.0118 0.2655 1.0
H H5 2 0.2672 0.8289 0.2518 1.0
H H6 2 0.2968 0.9511 0.6898 1.0
H H7 2 0.4415 0.2699 0.6922 1.0
H H8 2 0.4683 0.8059 0.1353 1.0
C C9 2 0.1222 0.1786 0.0603 1.0
C C10 2 0.1997 0.7953 0.5943 1.0
C C11 2 0.2852 0.6828 0.6018 1.0
C C12 2 0.3458 0.2217 0.1855 1.0
C C13 2 0.3460 0.8733 0.6931 1.0
C C14 2 0.4054 0.4404 0.7317 1.0
C C15 2 0.4280 0.3350 0.2029 1.0
C C16 2 0.4615 0.8253 0.2390 1.0
C C17 2 0.4948 0.1432 0.2893 1.0
N N18 2 0.1362 0.6078 0.4812 1.0
N N19 2 0.2738 0.4246 0.1063 1.0
N N20 2 0.4172 0.0276 0.2765 1.0
O O21 2 0.0249 0.4133 0.0685 1.0
O O22 2 0.1140 0.1226 0.5541 1.0
O O23 2 0.1550 0.4535 0.7165 1.0
O O24 2 0.2674 0.5392 0.4189 1.0
O O25 2 0.4046 0.5067 0.0724 1.0
]
|
[0.42,0.42,0.284,0.378,0.384,0.505,0.55,0.432,0.442,0.471,0.54,0.488,0.571,0.273,0.514,0.717,0.791,0.648,0.543,0.486,1.0,0.78,0.772,0.685,0.63,0.618,0.609,0.576,0.532,0.532,0.531,0.507,0.484,0.443,0.441,0.436,0.426,0.395,0.394,0.379]
|
COD
|
2210371
|
C16H14N2O3
|
data_[H56C64N8O12]
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 [7.4308]
_cell_length_b [7.8556]
_cell_length_c [24.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16N2O3]
_chemical_formula_sum '[H56 C64 N8 O12]'
_cell_volume [1410.9656]
_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 0.0022 0.6885 0.1448 1.0
H H1 4 0.0611 0.1661 0.0228 1.0
H H2 4 0.0979 0.6761 0.3986 1.0
H H3 4 0.2122 0.2215 0.8051 1.0
H H4 4 0.2387 0.6079 0.9820 1.0
H H5 4 0.2449 0.0090 0.1670 1.0
H H6 4 0.2466 0.5955 0.6127 1.0
H H7 4 0.2919 0.5151 0.0987 1.0
H H8 4 0.3217 0.1643 0.9948 1.0
H H9 4 0.3258 0.0252 0.6932 1.0
H H10 4 0.3398 0.0841 0.1202 1.0
H H11 4 0.4154 0.6566 0.7597 1.0
H H12 4 0.4575 0.5842 0.5547 1.0
H H13 4 0.4896 0.5842 0.9482 1.0
C C14 4 0.0212 0.7475 0.4941 1.0
C C15 4 0.1056 0.2380 0.3734 1.0
C C16 4 0.1335 0.2419 0.9307 1.0
C C17 4 0.1580 0.6900 0.9647 1.0
C C18 4 0.1772 0.7396 0.9151 1.0
C C19 4 0.2349 0.2102 0.8434 1.0
C C20 4 0.2961 0.6936 0.8262 1.0
C C21 4 0.2990 0.1760 0.9565 1.0
C C22 4 0.3118 0.6760 0.8833 1.0
C C23 4 0.3148 0.5182 0.6389 1.0
C C24 4 0.3952 0.0395 0.6178 1.0
C C25 4 0.3988 0.1416 0.8700 1.0
C C26 4 0.4162 0.0623 0.6743 1.0
C C27 4 0.4299 0.6401 0.7977 1.0
C C28 4 0.4314 0.1270 0.9269 1.0
C C29 4 0.4721 0.5977 0.9100 1.0
N N30 4 0.0079 0.7015 0.0420 1.0
N N31 4 0.1306 0.7311 0.2929 1.0
O O32 4 0.0160 0.2483 0.6928 1.0
O O33 4 0.1456 0.6551 0.2513 1.0
O O34 4 0.4816 0.5956 0.6635 1.0
]
|
[0.291,0.251,0.285,0.223,0.302,0.165,0.292,0.255,0.28,0.197,0.477,0.352,0.163,0.494,0.356,0.517,0.206,0.147,0.532,0.257,1.0,0.947,0.927,0.847,0.682,0.668,0.505,0.379,0.306,0.278,0.261,0.242,0.237,0.233,0.233,0.232,0.231,0.223,0.208,0.189]
|
COD
|
2201576
|
C11H8ClN3O4
|
data_[H32C44N12Cl4O16]
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 [3.7659]
_cell_length_b [27.4860]
_cell_length_c [11.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C11N3ClO4]
_chemical_formula_sum '[H32 C44 N12 Cl4 O16]'
_cell_volume [1210.2803]
_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 0.0158 0.6845 0.2208 1.0
H H1 4 0.0680 0.0381 0.4400 1.0
H H2 4 0.0930 0.6035 0.9560 1.0
H H3 4 0.1370 0.6814 0.0440 1.0
H H4 4 0.2100 0.0267 0.2250 1.0
H H5 4 0.4018 0.5425 0.5148 1.0
H H6 4 0.4480 0.1092 0.0860 1.0
H H7 4 0.4777 0.1249 0.7017 1.0
C C8 4 0.0123 0.6559 0.1863 1.0
C C9 4 0.0439 0.0702 0.4108 1.0
C C10 4 0.0464 0.6087 0.0266 1.0
C C11 4 0.0736 0.6528 0.0760 1.0
C C12 4 0.3436 0.5353 0.7353 1.0
C C13 4 0.3915 0.1568 0.9571 1.0
C C14 4 0.4033 0.1606 0.8423 1.0
C C15 4 0.4397 0.5769 0.6660 1.0
C C16 4 0.4505 0.5728 0.5509 1.0
C C17 4 0.4614 0.1121 0.0096 1.0
C C18 4 0.4827 0.1212 0.7809 1.0
N N19 4 0.0772 0.1184 0.2565 1.0
N N20 4 0.1029 0.0750 0.3070 1.0
N N21 4 0.3256 0.2070 0.7801 1.0
Cl Cl22 4 0.2847 0.2054 0.0357 1.0
O O23 4 0.1078 0.2058 0.6897 1.0
O O24 4 0.2769 0.0052 0.1774 1.0
O O25 4 0.3304 0.5397 0.8350 1.0
O O26 4 0.4834 0.2432 0.8209 1.0
]
|
[0.296,0.339,0.39,0.408,0.27,0.307,0.143,0.519,0.71,0.735,0.11,0.621,0.331,0.692,0.263,0.348,0.53,0.429,0.902,0.939,1.0,0.972,0.8,0.377,0.354,0.311,0.264,0.246,0.209,0.204,0.189,0.175,0.174,0.16,0.159,0.156,0.151,0.149,0.134,0.133]
|
COD
|
2219465
|
C13H12Cl2O5
|
data_[H24C26Cl4O10]
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]
_cell_length_a [9.4830]
_cell_length_b [6.7570]
_cell_length_c [10.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C13Cl2O5]
_chemical_formula_sum '[H24 C26 Cl4 O10]'
_cell_volume [667.1539]
_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 0.0161 0.3586 0.8909 1.0
H H1 2 0.0323 0.7420 0.8741 1.0
H H2 2 0.1783 0.3505 0.7452 1.0
H H3 2 0.1821 0.5820 0.7438 1.0
H H4 2 0.1876 0.9740 0.2473 1.0
H H5 2 0.2038 0.4583 0.0619 1.0
H H6 2 0.2061 0.9940 0.9635 1.0
H H7 2 0.2306 0.9607 0.6554 1.0
H H8 2 0.3383 0.4501 0.2884 1.0
H H9 2 0.3843 0.3359 0.4950 1.0
H H10 2 0.3875 0.5677 0.5015 1.0
H H11 2 0.4673 0.4429 0.6163 1.0
C C12 2 0.0242 0.4735 0.8358 1.0
C C13 2 0.0964 0.9600 0.2789 1.0
C C14 2 0.1716 0.4676 0.7971 1.0
C C15 2 0.2909 0.4610 0.0322 1.0
C C16 2 0.2928 0.4657 0.9070 1.0
C C17 2 0.3170 0.9614 0.7114 1.0
C C18 2 0.3179 0.9688 0.8415 1.0
C C19 2 0.4221 0.4602 0.1233 1.0
C C20 2 0.4234 0.4543 0.2553 1.0
C C21 2 0.4413 0.4492 0.5247 1.0
C C22 2 0.4460 0.9548 0.6631 1.0
C C23 2 0.4496 0.9661 0.9267 1.0
C C24 2 0.4506 0.9698 0.0631 1.0
Cl Cl25 2 0.0837 0.1524 0.3909 1.0
Cl Cl26 2 0.0943 0.7266 0.3541 1.0
O O27 2 0.0005 0.6449 0.9066 1.0
O O28 2 0.1915 0.9768 0.8855 1.0
O O29 2 0.3449 0.9724 0.1159 1.0
O O30 2 0.4204 0.4685 0.8582 1.0
O O31 2 0.4317 0.9506 0.5336 1.0
]
|
[0.211,0.257,0.427,0.455,0.239,0.35,0.308,0.611,0.245,0.35,0.217,0.383,0.838,0.293,0.536,0.556,0.211,0.195,0.384,0.327,1.0,0.749,0.573,0.434,0.42,0.374,0.355,0.346,0.345,0.335,0.316,0.31,0.28,0.276,0.275,0.273,0.265,0.254,0.224,0.215]
|
COD
|
2238219
|
C13H24CrN7S3
|
data_[Cr4H96C52S12N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [P2_1/c]
_cell_length_a [10.5900]
_cell_length_b [7.6970]
_cell_length_c [23.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrH24C13S3N7]
_chemical_formula_sum '[Cr4 H96 C52 S12 N28]'
_cell_volume [1929.3821]
_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
[
Cr Cr0 4 0.2143 0.1523 0.3658 1.0
H H1 4 0.0068 0.6170 0.8936 1.0
H H2 4 0.0491 0.7437 0.3089 1.0
H H3 4 0.0510 0.0210 0.2992 1.0
H H4 4 0.0799 0.0441 0.4765 1.0
H H5 4 0.0911 0.7138 0.4095 1.0
H H6 4 0.1306 0.6068 0.7244 1.0
H H7 4 0.1510 0.6297 0.9983 1.0
H H8 4 0.1643 0.0954 0.2295 1.0
H H9 4 0.1946 0.1674 0.9886 1.0
H H10 4 0.1984 0.7449 0.3272 1.0
H H11 4 0.2432 0.0952 0.5503 1.0
H H12 4 0.2559 0.6220 0.9231 1.0
H H13 4 0.3227 0.1120 0.9217 1.0
H H14 4 0.3336 0.6755 0.7695 1.0
H H15 4 0.3386 0.1644 0.0147 1.0
H H16 4 0.3431 0.5775 0.7108 1.0
H H17 4 0.3452 0.0286 0.5093 1.0
H H18 4 0.3906 0.1855 0.2615 1.0
H H19 4 0.4105 0.5060 0.8535 1.0
H H20 4 0.4278 0.6677 0.1341 1.0
H H21 4 0.4717 0.1180 0.4493 1.0
H H22 4 0.4761 0.1761 0.8486 1.0
H H23 4 0.4884 0.6809 0.5521 1.0
H H24 4 0.4963 0.0387 0.2737 1.0
C C25 4 0.0433 0.6860 0.6031 1.0
C C26 4 0.0910 0.6710 0.8910 1.0
C C27 4 0.1183 0.6905 0.8298 1.0
C C28 4 0.1615 0.5192 0.9778 1.0
C C29 4 0.1787 0.5191 0.7479 1.0
C C30 4 0.2071 0.0788 0.7673 1.0
C C31 4 0.2629 0.0890 0.5103 1.0
C C32 4 0.2772 0.2276 0.9885 1.0
C C33 4 0.3196 0.5627 0.7500 1.0
C C34 4 0.4076 0.0705 0.2792 1.0
C C35 4 0.4558 0.6822 0.4036 1.0
C C36 4 0.4561 0.2294 0.4290 1.0
C C37 4 0.4846 0.2103 0.3681 1.0
S S38 4 0.1714 0.5849 0.5913 1.0
S S39 4 0.1941 0.5172 0.2063 1.0
S S40 4 0.4314 0.2241 0.1377 1.0
N N41 4 0.0494 0.2404 0.3880 1.0
N N42 4 0.1286 0.5141 0.8048 1.0
N N43 4 0.1918 0.5588 0.9192 1.0
N N44 4 0.2179 0.1499 0.8109 1.0
N N45 4 0.3207 0.2192 0.9304 1.0
N N46 4 0.3745 0.6565 0.4330 1.0
N N47 4 0.3923 0.0834 0.3409 1.0
]
|
[0.304,0.87,0.392,0.542,0.257,0.233,0.667,0.304,0.166,0.574,0.389,0.607,0.319,0.472,0.915,0.552,0.426,0.629,0.442,0.634,1.0,0.945,0.922,0.906,0.902,0.877,0.875,0.824,0.822,0.802,0.774,0.709,0.648,0.6,0.591,0.585,0.584,0.583,0.57,0.56]
|
COD
|
2015818
|
C14H36O6P2Si2
|
data_[Si8P8H144C56O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
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 [Pbca]
_cell_length_a [7.6865]
_cell_length_b [11.0294]
_cell_length_c [26.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SiPH18C7O3]
_chemical_formula_sum '[Si8 P8 H144 C56 O24]'
_cell_volume [2279.7683]
_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
[
Si Si0 8 0.1594 0.5965 0.6751 1.0
P P1 8 0.0539 0.1789 0.4667 1.0
H H2 8 0.0275 0.7125 0.1621 1.0
H H3 8 0.0341 0.5847 0.9614 1.0
H H4 8 0.0413 0.0782 0.6552 1.0
H H5 8 0.0413 0.0310 0.2372 1.0
H H6 8 0.0495 0.7349 0.2193 1.0
H H7 8 0.0693 0.1933 0.6884 1.0
H H8 8 0.0904 0.5626 0.5905 1.0
H H9 8 0.0980 0.6706 0.4260 1.0
H H10 8 0.1027 0.2023 0.8098 1.0
H H11 8 0.1149 0.1977 0.6316 1.0
H H12 8 0.1298 0.5800 0.3484 1.0
H H13 8 0.1451 0.5477 0.4524 1.0
H H14 8 0.1485 0.0597 0.1148 1.0
H H15 8 0.1533 0.0412 0.5241 1.0
H H16 8 0.1879 0.0420 0.8735 1.0
H H17 8 0.1988 0.7091 0.0317 1.0
H H18 8 0.2034 0.5375 0.7587 1.0
H H19 8 0.2295 0.0750 0.2239 1.0
C C20 8 0.0160 0.7289 0.6883 1.0
C C21 8 0.0383 0.0584 0.5111 1.0
C C22 8 0.0765 0.5116 0.6196 1.0
C C23 8 0.1139 0.5286 0.3773 1.0
C C24 8 0.1140 0.1477 0.6608 1.0
C C25 8 0.1582 0.0053 0.2304 1.0
C C26 8 0.1663 0.5969 0.4232 1.0
O O27 8 0.1288 0.7034 0.0546 1.0
O O28 8 0.1424 0.2136 0.9888 1.0
O O29 8 0.1493 0.1269 0.4198 1.0
]
|
[0.256,0.195,0.525,0.21,0.271,0.191,0.301,0.447,0.193,0.471,0.622,0.346,0.223,0.231,0.22,0.777,0.95,0.707,0.512,0.584,1.0,0.684,0.59,0.561,0.489,0.45,0.341,0.329,0.324,0.323,0.297,0.277,0.262,0.261,0.256,0.227,0.226,0.225,0.224,0.204]
|
COD
|
2210283
|
C15H12Br2N2
|
data_[H24C30Br4N4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3640]
_cell_length_b [10.4200]
_cell_length_c [10.8150]
_cell_angle_alpha [82.9670]
_cell_angle_beta [76.8780]
_cell_angle_gamma [81.7440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C15(BrN)2]
_chemical_formula_sum '[H24 C30 Br4 N4]'
_cell_volume [688.1995]
_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 0.0417 0.6579 0.8259 1.0
H H1 2 0.0464 0.0218 0.1067 1.0
H H2 2 0.0756 0.0409 0.7582 1.0
H H3 2 0.0984 0.5580 0.0494 1.0
H H4 2 0.1065 0.6933 0.5864 1.0
H H5 2 0.1325 0.2451 0.0876 1.0
H H6 2 0.2408 0.1357 0.4437 1.0
H H7 2 0.3973 0.0713 0.2164 1.0
H H8 2 0.4125 0.6283 0.4316 1.0
H H9 2 0.4268 0.3018 0.8321 1.0
H H10 2 0.4623 0.1140 0.9721 1.0
H H11 2 0.4651 0.0458 0.7155 1.0
C C12 2 0.0200 0.7415 0.8646 1.0
C C13 2 0.0792 0.9638 0.8213 1.0
C C14 2 0.1716 0.7340 0.9561 1.0
C C15 2 0.1891 0.6245 0.0433 1.0
C C16 2 0.2394 0.7272 0.5812 1.0
C C17 2 0.2501 0.8149 0.6664 1.0
C C18 2 0.3008 0.8329 0.9516 1.0
C C19 2 0.3379 0.6124 0.1207 1.0
C C20 2 0.3734 0.1709 0.4359 1.0
C C21 2 0.3885 0.2594 0.5179 1.0
C C22 2 0.4199 0.6888 0.4889 1.0
C C23 2 0.4456 0.8667 0.6587 1.0
C C24 2 0.4496 0.8188 0.0313 1.0
C C25 2 0.4637 0.9552 0.7558 1.0
C C26 2 0.4701 0.7080 0.1152 1.0
Br Br27 2 0.1365 0.3173 0.6399 1.0
Br Br28 2 0.3629 0.4592 0.2349 1.0
N N29 2 0.0595 0.8488 0.7624 1.0
N N30 2 0.2816 0.9506 0.8683 1.0
]
|
[0.29,0.178,0.282,0.317,0.328,0.316,0.233,0.535,0.295,0.294,0.222,0.265,0.509,0.355,0.54,0.505,0.346,0.446,0.593,0.361,1.0,0.635,0.562,0.511,0.479,0.453,0.425,0.411,0.406,0.389,0.377,0.376,0.372,0.367,0.334,0.331,0.324,0.323,0.322,0.317]
|
COD
|
2227594
|
C12H11N3O2
|
data_[H88C96N24O16]
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 [10.6557]
_cell_length_b [7.1415]
_cell_length_c [27.9580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12N3O2]
_chemical_formula_sum '[H88 C96 N24 O16]'
_cell_volume [2126.9829]
_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 0.0089 0.6759 0.2076 1.0
H H1 4 0.0097 0.5253 0.3306 1.0
H H2 4 0.0478 0.7135 0.3035 1.0
H H3 4 0.0720 0.6672 0.8909 1.0
H H4 4 0.1083 0.5178 0.2883 1.0
H H5 4 0.1573 0.1476 0.3465 1.0
H H6 4 0.1586 0.0787 0.6798 1.0
H H7 4 0.1649 0.6848 0.0305 1.0
H H8 4 0.1894 0.5966 0.6933 1.0
H H9 4 0.2151 0.0187 0.1079 1.0
H H10 4 0.2214 0.6183 0.9518 1.0
H H11 4 0.2331 0.5196 0.1056 1.0
H H12 4 0.2420 0.1530 0.9882 1.0
H H13 4 0.2916 0.5220 0.3653 1.0
H H14 4 0.3022 0.1313 0.7416 1.0
H H15 4 0.3480 0.0520 0.3650 1.0
H H16 4 0.3576 0.6314 0.7474 1.0
H H17 4 0.3704 0.6190 0.3241 1.0
H H18 4 0.3754 0.6423 0.4390 1.0
H H19 4 0.3811 0.1019 0.8328 1.0
H H20 4 0.3840 0.5340 0.6603 1.0
H H21 4 0.4568 0.2063 0.0087 1.0
C C22 4 0.0149 0.2401 0.9863 1.0
C C23 4 0.0323 0.5790 0.2997 1.0
C C24 4 0.0491 0.6921 0.9230 1.0
C C25 4 0.0661 0.1166 0.2827 1.0
C C26 4 0.0737 0.0489 0.2360 1.0
C C27 4 0.1032 0.2129 0.0248 1.0
C C28 4 0.1058 0.6999 0.0049 1.0
C C29 4 0.1398 0.6624 0.9588 1.0
C C30 4 0.1650 0.0993 0.3150 1.0
C C31 4 0.1832 0.5446 0.7244 1.0
C C32 4 0.2457 0.0604 0.6751 1.0
C C33 4 0.2765 0.0118 0.3021 1.0
C C34 4 0.2845 0.5655 0.7565 1.0
C C35 4 0.2897 0.0027 0.6317 1.0
C C36 4 0.2979 0.0474 0.0984 1.0
C C37 4 0.3186 0.1221 0.0533 1.0
C C38 4 0.3327 0.0908 0.7116 1.0
C C39 4 0.3710 0.5200 0.3483 1.0
C C40 4 0.3992 0.0150 0.1294 1.0
C C41 4 0.4176 0.5224 0.1265 1.0
C C42 4 0.4414 0.1571 0.0396 1.0
C C43 4 0.4587 0.6203 0.4290 1.0
C C44 4 0.4782 0.5519 0.3833 1.0
C C45 4 0.4984 0.5121 0.8342 1.0
N N46 4 0.0469 0.2118 0.9368 1.0
N N47 4 0.0665 0.2476 0.0699 1.0
N N48 4 0.2219 0.1555 0.0185 1.0
N N49 4 0.3722 0.0089 0.3378 1.0
N N50 4 0.4564 0.0674 0.7079 1.0
N N51 4 0.4595 0.5848 0.0800 1.0
O O52 4 0.0348 0.7379 0.5946 1.0
O O53 4 0.1554 0.1650 0.9270 1.0
O O54 4 0.3802 0.6139 0.0482 1.0
O O55 4 0.4263 0.1059 0.4267 1.0
]
|
[0.256,0.199,0.231,0.383,0.197,0.583,0.35,0.185,0.277,0.243,0.684,0.283,0.935,0.294,0.244,0.883,0.463,0.235,0.273,0.197,1.0,0.54,0.536,0.361,0.354,0.308,0.179,0.146,0.142,0.14,0.133,0.13,0.121,0.12,0.115,0.111,0.107,0.104,0.101,0.1]
|
COD
|
2200751
|
C10H18N2O4
|
data_[H144C80N16O32]
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 [C2/c]
_cell_length_a [24.2121]
_cell_length_b [5.3063]
_cell_length_c [19.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C5NO2]
_chemical_formula_sum '[H144 C80 N16 O32]'
_cell_volume [2241.5585]
_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 8 0.0089 0.0870 0.8960 1.0
H H1 8 0.0255 0.2345 0.0343 1.0
H H2 8 0.0544 0.4858 0.0789 1.0
H H3 8 0.0560 0.2843 0.2549 1.0
H H4 8 0.0567 0.3020 0.4280 1.0
H H5 8 0.0758 0.4858 0.7208 1.0
H H6 8 0.0798 0.1200 0.8026 1.0
H H7 8 0.1211 0.0840 0.3622 1.0
H H8 8 0.1346 0.3110 0.9208 1.0
H H9 8 0.1595 0.4194 0.8664 1.0
H H10 8 0.1642 0.4598 0.1925 1.0
H H11 8 0.1724 0.4152 0.5472 1.0
H H12 8 0.1899 0.1984 0.5069 1.0
H H13 8 0.1983 0.2147 0.9276 1.0
H H14 8 0.1983 0.1977 0.2089 1.0
H H15 8 0.2025 0.1653 0.6554 1.0
H H16 8 0.2223 0.0503 0.1170 1.0
H H17 8 0.2425 0.3347 0.5787 1.0
C C18 8 0.0263 0.2463 0.1392 1.0
C C19 8 0.0527 0.3048 0.0844 1.0
C C20 8 0.0716 0.3322 0.2196 1.0
C C21 8 0.1225 0.0661 0.8351 1.0
C C22 8 0.1277 0.0227 0.0732 1.0
C C23 8 0.1523 0.0008 0.7854 1.0
C C24 8 0.1569 0.2715 0.8927 1.0
C C25 8 0.1580 0.2790 0.1916 1.0
C C26 8 0.1926 0.0856 0.6069 1.0
C C27 8 0.2000 0.2757 0.5553 1.0
N N28 8 0.1154 0.1981 0.1135 1.0
N N29 8 0.1326 0.2143 0.2427 1.0
O O30 8 0.0185 0.0171 0.6438 1.0
O O31 8 0.0299 0.3789 0.3834 1.0
O O32 8 0.0869 0.0438 0.5092 1.0
O O33 8 0.1941 0.1287 0.7850 1.0
]
|
[0.428,0.659,0.889,0.191,0.362,0.817,0.576,0.286,0.581,0.193,0.325,0.413,0.226,0.165,0.233,0.843,0.232,0.575,0.853,0.27,1.0,0.963,0.925,0.685,0.637,0.535,0.534,0.519,0.519,0.508,0.398,0.358,0.349,0.322,0.311,0.287,0.266,0.264,0.25,0.231]
|
COD
|
2201235
|
C24H24Cl4N6RuS2
|
data_[H96Ru4C96S8N24Cl16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9410]
_cell_length_b [16.1308]
_cell_length_c [15.4715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24RuC24S2(N3Cl2)2]
_chemical_formula_sum '[H96 Ru4 C96 S8 N24 Cl16]'
_cell_volume [3170.4464]
_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 0.0131 0.3092 0.5651 1.0
H H1 8 0.0425 0.3101 0.0857 1.0
H H2 8 0.1080 0.0787 0.1794 1.0
H H3 8 0.1109 0.0626 0.6799 1.0
H H4 8 0.1444 0.2189 0.6280 1.0
H H5 8 0.1466 0.3685 0.3101 1.0
H H6 8 0.1492 0.4898 0.8120 1.0
H H7 8 0.1604 0.1370 0.3887 1.0
H H8 8 0.2183 0.3605 0.9842 1.0
H H9 8 0.2192 0.1324 0.5379 1.0
H H10 8 0.2230 0.1396 0.9173 1.0
H H11 4 0.0000 0.1359 0.7500 1.0
Ru Ru12 4 0.0000 0.2240 0.2500 1.0
H H13 4 0.0000 0.4166 0.7500 1.0
C C14 8 0.0109 0.2738 0.4392 1.0
C C15 8 0.0438 0.2735 0.5300 1.0
C C16 8 0.0628 0.0504 0.2093 1.0
C C17 8 0.0645 0.0348 0.7089 1.0
C C18 8 0.0857 0.3970 0.2852 1.0
C C19 8 0.0880 0.4824 0.2865 1.0
C C20 8 0.1217 0.2203 0.5673 1.0
C C21 8 0.1299 0.1722 0.4244 1.0
C C22 8 0.1658 0.1689 0.5139 1.0
C C23 8 0.2328 0.2232 0.2111 1.0
C C24 8 0.2455 0.1047 0.9685 1.0
C C25 4 0.0000 0.0782 0.7500 1.0
C C26 4 0.0000 0.4743 0.7500 1.0
S S27 8 0.1502 0.2784 0.8136 1.0
N N28 8 0.0533 0.2237 0.3858 1.0
N N29 8 0.1497 0.2243 0.2288 1.0
N N30 4 0.0000 0.0941 0.2500 1.0
N N31 4 0.0000 0.3525 0.2500 1.0
Cl Cl32 8 0.1363 0.0611 0.9995 1.0
Cl Cl33 8 0.1692 0.4684 0.0558 1.0
]
|
[0.26,0.4,0.291,0.22,0.303,0.421,0.39,0.376,0.252,0.179,0.471,0.415,0.304,0.272,0.519,0.613,0.402,0.197,0.552,0.561,1.0,0.617,0.615,0.615,0.561,0.516,0.504,0.409,0.378,0.33,0.321,0.321,0.321,0.318,0.304,0.302,0.292,0.284,0.283,0.274]
|
COD
|
2232341
|
C18H12CoN3O6
|
data_[Co2H24C36N6O12]
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 [P6]
_cell_length_a [12.8617]
_cell_length_b [12.8617]
_cell_length_c [6.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [CoH12C18(NO2)3]
_chemical_formula_sum '[Co2 H24 C36 N6 O12]'
_cell_volume [889.9648]
_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 0.3333 0.6667 0.3408 1.0
H H1 6 0.0003 0.7483 0.9205 1.0
H H2 6 0.0486 0.4341 0.7645 1.0
H H3 6 0.0889 0.2531 0.2241 1.0
H H4 6 0.1881 0.6125 0.9344 1.0
C C5 6 0.0561 0.3253 0.9862 1.0
C C6 6 0.0846 0.4313 0.8963 1.0
C C7 6 0.1067 0.3271 0.1590 1.0
C C8 6 0.1681 0.5378 0.9991 1.0
C C9 6 0.1841 0.7501 0.4512 1.0
C C10 6 0.1858 0.4310 0.2577 1.0
N N11 6 0.2166 0.5381 0.1705 1.0
O O12 6 0.1093 0.7583 0.5627 1.0
O O13 6 0.2140 0.6690 0.5147 1.0
]
|
[0.177,0.458,0.399,0.284,0.284,0.221,0.359,0.234,0.153,0.238,0.458,0.527,0.914,0.788,0.855,0.699,0.423,0.593,0.527,0.719,1.0,0.989,0.959,0.892,0.874,0.873,0.811,0.753,0.737,0.713,0.685,0.684,0.634,0.621,0.534,0.522,0.522,0.503,0.489,0.456]
|
COD
|
2015576
|
C27H24N4
|
data_[H96C108N16]
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 [12.4071]
_cell_length_b [7.9834]
_cell_length_c [23.1662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C27N4]
_chemical_formula_sum '[H96 C108 N16]'
_cell_volume [2096.4939]
_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 0.0257 0.0924 0.9575 1.0
H H1 4 0.0293 0.1004 0.2086 1.0
H H2 4 0.0417 0.6599 0.7535 1.0
H H3 4 0.0511 0.5318 0.3604 1.0
H H4 4 0.0802 0.6707 0.2302 1.0
H H5 4 0.1018 0.2081 0.4115 1.0
H H6 4 0.1392 0.6539 0.5207 1.0
H H7 4 0.1568 0.1088 0.1408 1.0
H H8 4 0.1690 0.5190 0.8480 1.0
H H9 4 0.1808 0.0530 0.8155 1.0
H H10 4 0.2264 0.5866 0.0438 1.0
H H11 4 0.2296 0.6926 0.1937 1.0
H H12 4 0.2367 0.2028 0.5931 1.0
H H13 4 0.2412 0.1560 0.3582 1.0
H H14 4 0.2822 0.5794 0.3220 1.0
H H15 4 0.2861 0.7403 0.9370 1.0
H H16 4 0.3752 0.0675 0.4769 1.0
H H17 4 0.3759 0.1843 0.3063 1.0
H H18 4 0.3812 0.6652 0.6808 1.0
H H19 4 0.3870 0.7043 0.5439 1.0
H H20 4 0.4557 0.0815 0.2381 1.0
H H21 4 0.4718 0.7138 0.8402 1.0
H H22 4 0.4763 0.0033 0.5823 1.0
H H23 4 0.4801 0.0105 0.1307 1.0
C C24 4 0.0101 0.6998 0.5527 1.0
C C25 4 0.0180 0.5238 0.0956 1.0
C C26 4 0.0204 0.2377 0.6381 1.0
C C27 4 0.0316 0.6328 0.3332 1.0
C C28 4 0.0348 0.1822 0.4199 1.0
C C29 4 0.1075 0.7398 0.7625 1.0
C C30 4 0.1088 0.7366 0.5395 1.0
C C31 4 0.1173 0.0131 0.5825 1.0
C C32 4 0.1221 0.2161 0.1282 1.0
C C33 4 0.1606 0.6108 0.0535 1.0
C C34 4 0.1692 0.1731 0.6005 1.0
C C35 4 0.2095 0.6499 0.7574 1.0
C C36 4 0.2219 0.5491 0.3380 1.0
C C37 4 0.2550 0.5027 0.7925 1.0
C C38 4 0.2591 0.7071 0.7168 1.0
C C39 4 0.2812 0.5137 0.4076 1.0
C C40 4 0.3084 0.6483 0.4514 1.0
C C41 4 0.3461 0.0832 0.2838 1.0
C C42 4 0.3494 0.6235 0.7090 1.0
C C43 4 0.3663 0.1778 0.9884 1.0
C C44 4 0.3668 0.6154 0.5141 1.0
C C45 4 0.3932 0.0228 0.2429 1.0
C C46 4 0.3965 0.1542 0.5077 1.0
C C47 4 0.3973 0.0511 0.0350 1.0
C C48 4 0.4558 0.1165 0.5700 1.0
C C49 4 0.4586 0.0952 0.0992 1.0
C C50 4 0.4872 0.2422 0.6165 1.0
N N51 4 0.0301 0.5904 0.8769 1.0
N N52 4 0.1371 0.6854 0.3251 1.0
N N53 4 0.2077 0.0602 0.3321 1.0
N N54 4 0.3080 0.1433 0.9251 1.0
]
|
[0.505,0.264,0.286,0.377,0.377,0.377,0.18,0.303,0.514,0.18,0.394,0.246,0.54,0.266,0.247,0.703,0.432,0.643,0.387,0.327,1.0,0.547,0.504,0.426,0.333,0.316,0.274,0.272,0.218,0.218,0.198,0.186,0.177,0.151,0.131,0.123,0.12,0.115,0.113,0.102]
|
COD
|
2216534
|
C12H14BrNO3
|
data_[H28C24Br2N2O6]
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 [7.7730]
_cell_length_b [8.4430]
_cell_length_c [10.4720]
_cell_angle_alpha [78.9820]
_cell_angle_beta [85.3440]
_cell_angle_gamma [86.8690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C12BrNO3]
_chemical_formula_sum '[H28 C24 Br2 N2 O6]'
_cell_volume [671.8191]
_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 0.0716 0.4231 0.2893 1.0
H H1 2 0.1115 0.4044 0.1436 1.0
H H2 2 0.1258 0.0196 0.1564 0.3
H H3 2 0.1301 0.2540 0.2561 1.0
H H4 2 0.1324 0.9867 0.0137 0.3
H H5 2 0.1412 0.9382 0.0451 0.7
H H6 2 0.1535 0.2953 0.5633 1.0
H H7 2 0.1709 0.2025 0.7816 1.0
H H8 2 0.1766 0.7407 0.1605 0.3
H H9 2 0.2222 0.9298 0.2565 0.7
H H10 2 0.2522 0.5401 0.4639 1.0
H H11 2 0.2554 0.7591 0.2190 0.7
H H12 2 0.2849 0.3660 0.9070 1.0
H H13 2 0.2923 0.0569 0.0626 0.3
H H14 2 0.2951 0.0529 0.0414 0.7
H H15 2 0.3363 0.8111 0.2103 0.3
H H16 2 0.4100 0.8722 0.2149 0.7
H H17 2 0.4331 0.7571 0.4717 1.0
H H18 2 0.4977 0.7828 0.6043 1.0
C C19 2 0.1439 0.3683 0.2313 1.0
C C20 2 0.1990 0.9850 0.0870 0.3
C C21 2 0.2012 0.3596 0.6131 1.0
C C22 2 0.2102 0.3038 0.7431 1.0
C C23 2 0.2597 0.5061 0.5532 1.0
C C24 2 0.2622 0.9412 0.0607 0.7
C C25 2 0.2710 0.8130 0.1350 0.3
C C26 2 0.2796 0.4016 0.8176 1.0
C C27 2 0.2900 0.8691 0.2004 0.7
C C28 2 0.2964 0.7311 0.9314 1.0
C C29 2 0.3315 0.6064 0.6261 1.0
C C30 2 0.3404 0.5502 0.7600 1.0
C C31 2 0.3974 0.7607 0.5621 1.0
C C32 2 0.4170 0.6517 0.8421 1.0
Br Br33 2 0.2145 0.9244 0.5155 0.2
Br Br34 2 0.2222 0.9312 0.5699 0.8
N N35 2 0.4225 0.3274 0.1527 1.0
O O36 2 0.1487 0.6847 0.9616 0.7
O O37 2 0.3203 0.4033 0.2385 1.0
O O38 2 0.3666 0.8488 0.9785 0.7
O O39 2 0.1430 0.7730 0.9040 0.3
O O40 2 0.3820 0.7600 0.0313 0.3
]
|
[0.255,0.266,0.272,0.308,0.364,0.281,0.274,0.238,0.275,0.245,0.17,0.206,0.41,0.326,0.277,0.138,0.165,0.34,0.501,0.363,1.0,0.797,0.561,0.463,0.462,0.452,0.425,0.348,0.341,0.329,0.32,0.313,0.253,0.253,0.252,0.243,0.228,0.211,0.207,0.199]
|
COD
|
2236287
|
C10H10Br2N2
|
data_[H40C40Br8N8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5568]
_cell_length_b [9.7747]
_cell_length_c [15.3533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5BrN]
_chemical_formula_sum '[H40 C40 Br8 N8]'
_cell_volume [1128.2126]
_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 0.0359 0.2383 0.9476 1.0
H H1 4 0.0822 0.5979 0.7488 1.0
H H2 4 0.0950 0.1261 0.2013 1.0
H H3 4 0.1149 0.0329 0.4530 1.0
H H4 4 0.2277 0.0765 0.8965 1.0
H H5 4 0.2968 0.7474 0.2154 1.0
H H6 4 0.3369 0.1964 0.1330 1.0
H H7 4 0.3859 0.5311 0.9102 1.0
H H8 4 0.4378 0.6286 0.1323 1.0
H H9 4 0.4634 0.5420 0.3949 1.0
C C10 4 0.1447 0.2343 0.4302 1.0
C C11 4 0.1749 0.5695 0.7175 1.0
C C12 4 0.1841 0.0644 0.1909 1.0
C C13 4 0.1917 0.0981 0.4338 1.0
C C14 4 0.2602 0.1683 0.9003 1.0
C C15 4 0.3033 0.6619 0.6978 1.0
C C16 4 0.3257 0.1053 0.1491 1.0
C C17 4 0.3523 0.0605 0.4088 1.0
C C18 4 0.4233 0.2105 0.8767 1.0
C C19 4 0.4402 0.6197 0.6524 1.0
Br Br20 4 0.2340 0.0349 0.6733 1.0
Br Br21 4 0.2560 0.7023 0.4403 1.0
N N22 4 0.4480 0.0142 0.1313 1.0
N N23 4 0.4608 0.1551 0.3823 1.0
]
|
[0.303,0.263,0.278,0.28,0.455,0.267,0.24,0.332,0.624,0.538,0.571,0.259,0.415,0.502,0.311,0.348,0.443,0.47,0.328,0.402,1.0,0.438,0.396,0.272,0.247,0.177,0.171,0.171,0.158,0.148,0.145,0.138,0.138,0.134,0.125,0.124,0.123,0.12,0.117,0.114]
|
COD
|
2312460
|
C22H22N2O2
|
data_[H88C88N8O8]
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 [12.9528]
_cell_length_b [9.1347]
_cell_length_c [18.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11NO]
_chemical_formula_sum '[H88 C88 N8 O8]'
_cell_volume [1765.1643]
_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 0.0096 0.0328 0.1092 0.2725
H H1 4 0.0142 0.1303 0.9999 0.2725
H H2 4 0.0236 0.0114 0.1368 0.7275
H H3 4 0.0381 0.1985 0.0388 0.7275
H H4 4 0.0446 0.6472 0.2830 1.0
H H5 4 0.0520 0.5287 0.0766 1.0
H H6 4 0.1122 0.2405 0.0768 0.2725
H H7 4 0.1251 0.6219 0.9803 1.0
H H8 4 0.1309 0.5537 0.6303 0.2725
H H9 4 0.1349 0.6630 0.2051 1.0
H H10 4 0.1391 0.2024 0.2177 0.2725
H H11 4 0.1425 0.2316 0.1909 0.7275
H H12 4 0.1446 0.5720 0.6553 0.7275
H H13 4 0.1520 0.1005 0.0566 0.7275
H H14 4 0.1636 0.1053 0.0531 0.2725
H H15 4 0.1733 0.2299 0.5785 0.7275
H H16 4 0.1761 0.1060 0.8685 1.0
H H17 4 0.2514 0.2178 0.4786 1.0
H H18 4 0.2640 0.1254 0.2359 0.2725
H H19 4 0.2655 0.1489 0.2124 0.7275
H H20 4 0.3061 0.0164 0.8300 1.0
H H21 4 0.3507 0.0041 0.6155 1.0
H H22 4 0.3592 0.6192 0.1790 1.0
H H23 4 0.3729 0.1162 0.7369 1.0
H H24 4 0.3854 0.0244 0.1469 1.0
H H25 4 0.4616 0.1360 0.5588 1.0
H H26 4 0.4804 0.5829 0.1809 1.0
H H27 4 0.4902 0.5855 0.3403 1.0
H H28 4 0.4970 0.1481 0.7416 1.0
C C29 4 0.0108 0.5930 0.2303 1.0
C C30 4 0.0139 0.5219 0.1067 1.0
C C31 4 0.0639 0.6018 0.1837 1.0
C C32 4 0.0916 0.5685 0.9274 1.0
C C33 4 0.0934 0.0022 0.3036 1.0
C C34 4 0.0968 0.1389 0.0578 0.2725
C C35 4 0.0975 0.0439 0.1277 0.2725
C C36 4 0.1175 0.0073 0.1762 0.7275
C C37 4 0.1301 0.1831 0.0781 0.7275
C C38 4 0.1471 0.5792 0.8825 1.0
C C39 4 0.1717 0.1521 0.1715 0.7275
C C40 4 0.1753 0.1101 0.2150 0.2725
C C41 4 0.2607 0.1402 0.8988 1.0
C C42 4 0.2644 0.6472 0.9034 1.0
C C43 4 0.2674 0.6085 0.8255 1.0
C C44 4 0.3063 0.2444 0.9657 1.0
C C45 4 0.3353 0.6788 0.5329 1.0
C C46 4 0.3375 0.0859 0.8761 1.0
C C47 4 0.3561 0.7318 0.9732 1.0
C C48 4 0.4059 0.5418 0.1739 1.0
C C49 4 0.4314 0.2067 0.5136 1.0
C C50 4 0.4485 0.0710 0.7462 1.0
C C51 4 0.4618 0.1370 0.9232 1.0
C C52 4 0.4682 0.5036 0.6604 1.0
C C53 4 0.4876 0.7370 0.5058 1.0
N N54 4 0.1626 0.5227 0.7689 1.0
N N55 4 0.4463 0.6028 0.5909 1.0
O O56 4 0.2380 0.6670 0.5285 1.0
O O57 4 0.3394 0.6539 0.8083 1.0
]
|
[0.306,0.279,0.17,0.241,0.345,0.17,0.425,0.553,0.344,0.519,0.807,0.371,0.222,0.187,0.919,0.438,0.265,0.152,0.691,0.644,1.0,0.796,0.684,0.615,0.53,0.391,0.39,0.294,0.272,0.269,0.26,0.245,0.241,0.22,0.22,0.213,0.202,0.175,0.171,0.151]
|
COD
|
2235939
|
C28H24CoN7O9
|
data_[Co2H48C56N14O18]
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/m]
_cell_length_a [7.9733]
_cell_length_b [20.7380]
_cell_length_c [8.2987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoH24C28N7O9]
_chemical_formula_sum '[Co2 H48 C56 N14 O18]'
_cell_volume [1371.8116]
_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 0.0660 0.2500 0.4518 1.0
H H1 4 0.0264 0.7010 0.0432 0.755
H H2 4 0.0320 0.5642 0.9506 1.0
H H3 4 0.1940 0.6620 0.0347 0.755
H H4 4 0.1968 0.6561 0.4193 1.0
H H5 4 0.1999 0.6677 0.0446 0.245
H H6 4 0.2128 0.0082 0.4734 1.0
H H7 4 0.2530 0.7083 0.8926 0.245
H H8 4 0.3294 0.2130 0.3301 0.5
H H9 4 0.3299 0.1727 0.0249 1.0
H H10 4 0.3558 0.0802 0.8759 1.0
H H11 4 0.3829 0.5054 0.7520 1.0
H H12 4 0.4183 0.5992 0.6177 1.0
H H13 4 0.4596 0.6540 0.3131 1.0
H H14 2 0.0038 0.7500 0.1173 0.245
H H15 2 0.0762 0.2500 0.0604 0.245
H H16 2 0.2133 0.7500 0.7988 0.755
H H17 2 0.3221 0.7500 0.9589 0.755
H H18 2 0.4033 0.2500 0.7371 1.0
C C19 4 0.0426 0.6486 0.8403 1.0
C C20 4 0.0707 0.0619 0.2707 1.0
C C21 4 0.0812 0.1128 0.3751 1.0
C C22 4 0.1155 0.6883 0.9723 0.755
C C23 4 0.1307 0.5057 0.2790 1.0
C C24 4 0.1577 0.1189 0.5396 1.0
C C25 4 0.1590 0.6914 0.9510 0.245
C C26 4 0.2506 0.6949 0.3988 1.0
C C27 4 0.3883 0.1382 0.0705 1.0
C C28 4 0.4033 0.0826 0.9791 1.0
C C29 4 0.4085 0.6932 0.3349 1.0
C C30 4 0.4429 0.5388 0.8010 1.0
C C31 4 0.4649 0.5954 0.7211 1.0
C C32 4 0.4899 0.0309 0.0442 1.0
C C33 2 0.0274 0.7500 0.0032 0.245
C C34 2 0.2081 0.7500 0.9154 0.755
C C35 2 0.4892 0.7500 0.3041 1.0
N N36 4 0.0082 0.5857 0.8644 1.0
N N37 4 0.0110 0.1668 0.3051 1.0
N N38 4 0.4518 0.1454 0.2187 1.0
N N39 2 0.1709 0.7500 0.4329 1.0
O O40 4 0.1130 0.5417 0.1645 1.0
O O41 4 0.1510 0.1730 0.6055 1.0
O O42 4 0.2037 0.5231 0.4133 1.0
O O43 4 0.2252 0.0693 0.6011 1.0
O O44 2 0.3034 0.2500 0.3543 1.0
]
|
[0.277,0.345,0.132,0.288,0.438,0.248,0.123,0.252,0.514,0.394,0.403,0.378,0.314,0.156,0.176,0.243,0.592,0.543,0.917,0.917,1.0,0.678,0.646,0.485,0.37,0.336,0.334,0.33,0.269,0.228,0.205,0.202,0.194,0.194,0.194,0.19,0.181,0.173,0.168,0.157]
|
COD
|
2205351
|
C15H13N3S
|
data_[H52C60S4N12]
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 [Cc]
_cell_length_a [15.2770]
_cell_length_b [11.8100]
_cell_length_c [8.6360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H13C15SN3]
_chemical_formula_sum '[H52 C60 S4 N12]'
_cell_volume [1324.3772]
_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 0.0036 0.1798 0.5515 1.0
H H1 4 0.0045 0.4678 0.3373 1.0
H H2 4 0.0467 0.3266 0.0701 1.0
H H3 4 0.1096 0.4732 0.6522 1.0
H H4 4 0.1366 0.1739 0.3365 1.0
H H5 4 0.2287 0.3312 0.8082 1.0
H H6 4 0.2385 0.0229 0.8563 1.0
H H7 4 0.2429 0.1839 0.6489 1.0
H H8 4 0.2886 0.3784 0.2711 1.0
H H9 4 0.3366 0.4709 0.6578 1.0
H H10 4 0.4460 0.4993 0.0555 1.0
H H11 4 0.4550 0.1687 0.1616 1.0
H H12 4 0.4847 0.2708 0.5889 1.0
C C13 4 0.0006 0.3092 0.1124 1.0
C C14 4 0.0520 0.4102 0.3992 1.0
C C15 4 0.0602 0.3207 0.3044 1.0
C C16 4 0.1153 0.4133 0.5881 1.0
C C17 4 0.1315 0.2350 0.3993 1.0
C C18 4 0.1866 0.3285 0.6819 1.0
C C19 4 0.1945 0.2406 0.5867 1.0
C C20 4 0.2630 0.1011 0.2382 1.0
C C21 4 0.3327 0.3669 0.2290 1.0
C C22 4 0.3613 0.4567 0.1608 1.0
C C23 4 0.3709 0.2607 0.2331 1.0
C C24 4 0.4110 0.1350 0.4976 1.0
C C25 4 0.4258 0.4385 0.0980 1.0
C C26 4 0.4326 0.2416 0.1637 1.0
C C27 4 0.4610 0.3319 0.0969 1.0
S S28 4 0.1579 0.1114 0.0262 1.0
N N29 4 0.2803 0.0306 0.3708 1.0
N N30 4 0.3496 0.1689 0.3175 1.0
N N31 4 0.3711 0.0504 0.5346 1.0
]
|
[0.348,0.681,0.492,0.214,0.443,0.284,0.276,0.14,0.226,0.226,0.35,0.806,0.211,0.658,0.552,0.365,0.31,0.515,0.258,0.465,1.0,0.838,0.48,0.376,0.349,0.322,0.317,0.316,0.305,0.303,0.294,0.292,0.283,0.278,0.272,0.249,0.232,0.229,0.216,0.161]
|
COD
|
2103910
|
C17H32N4O4
|
data_[H256C136N32O32]
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 [5.9060]
_cell_length_b [27.9400]
_cell_length_c [23.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H32C17(NO)4]
_chemical_formula_sum '[H256 C136 N32 O32]'
_cell_volume [3786.8942]
_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 0.0209 0.7277 0.4255 1.0
H H1 4 0.0240 0.1564 0.3625 1.0
H H2 4 0.0240 0.1722 0.5994 1.0
H H3 4 0.0306 0.7458 0.1756 1.0
H H4 4 0.0390 0.0792 0.6915 1.0
H H5 4 0.0478 0.0425 0.1903 1.0
H H6 4 0.0533 0.7117 0.7989 1.0
H H7 4 0.0535 0.0557 0.4222 1.0
H H8 4 0.0545 0.7167 0.0338 1.0
H H9 4 0.0762 0.0674 0.9585 1.0
H H10 4 0.1004 0.0232 0.0968 1.0
H H11 4 0.1062 0.1640 0.9607 1.0
H H12 4 0.1104 0.7057 0.2868 1.0
H H13 4 0.1129 0.1706 0.2351 1.0
H H14 4 0.1155 0.7004 0.5488 1.0
H H15 4 0.1268 0.0555 0.8635 1.0
H H16 4 0.1295 0.0493 0.6046 1.0
H H17 4 0.1310 0.6429 0.3749 1.0
H H18 4 0.1412 0.0128 0.3430 1.0
H H19 4 0.1470 0.6558 0.6482 1.0
H H20 4 0.1530 0.0119 0.4652 1.0
H H21 4 0.1573 0.0327 0.7254 1.0
H H22 4 0.1646 0.5074 0.7146 1.0
H H23 4 0.1707 0.5631 0.2240 1.0
H H24 4 0.1763 0.5787 0.9862 1.0
H H25 4 0.1872 0.7394 0.3821 1.0
H H26 4 0.1887 0.0171 0.9786 1.0
H H27 4 0.1941 0.7463 0.1297 1.0
H H28 4 0.2052 0.1959 0.4873 1.0
H H29 4 0.2053 0.1896 0.7158 1.0
H H30 4 0.2226 0.5251 0.6206 1.0
H H31 4 0.2336 0.0030 0.6382 1.0
H H32 4 0.2423 0.5300 0.8849 1.0
H H33 4 0.2513 0.0061 0.8834 1.0
H H34 4 0.2578 0.6170 0.0355 1.0
H H35 4 0.2688 0.6062 0.2647 1.0
H H36 4 0.2964 0.2020 0.8375 1.0
H H37 4 0.3084 0.1770 0.1055 1.0
H H38 4 0.3113 0.1175 0.7762 1.0
H H39 4 0.3542 0.1649 0.8927 1.0
H H40 4 0.3579 0.2145 0.3545 1.0
H H41 4 0.3580 0.0939 0.2589 1.0
H H42 4 0.3587 0.1018 0.0418 1.0
H H43 4 0.3592 0.1139 0.4801 1.0
H H44 4 0.3650 0.1533 0.1707 1.0
H H45 4 0.3659 0.2394 0.5951 1.0
H H46 4 0.3948 0.1070 0.6815 1.0
H H47 4 0.4143 0.0642 0.1686 1.0
H H48 4 0.4310 0.0668 0.4049 1.0
H H49 4 0.4387 0.0724 0.5269 1.0
H H50 4 0.4387 0.0958 0.9476 1.0
H H51 4 0.4495 0.5448 0.5339 1.0
H H52 4 0.4501 0.1947 0.4197 1.0
H H53 4 0.4542 0.2065 0.6517 1.0
H H54 4 0.4609 0.0458 0.2895 1.0
H H55 4 0.4692 0.0731 0.7976 1.0
H H56 4 0.4710 0.7409 0.7536 1.0
H H57 4 0.4730 0.5252 0.0505 1.0
H H58 4 0.4734 0.7487 0.0001 1.0
H H59 4 0.4779 0.5170 0.3003 1.0
H H60 4 0.4798 0.5585 0.7956 1.0
H H61 4 0.4864 0.1946 0.9898 1.0
H H62 4 0.4914 0.2026 0.2549 1.0
H H63 4 0.4915 0.0543 0.0600 1.0
C C64 4 0.0263 0.7333 0.3846 1.0
C C65 4 0.0340 0.7499 0.1343 1.0
C C66 4 0.0454 0.1963 0.9472 1.0
C C67 4 0.0513 0.1992 0.2114 1.0
C C68 4 0.1029 0.5027 0.6252 1.0
C C69 4 0.1034 0.2201 0.4627 1.0
C C70 4 0.1054 0.2174 0.6995 1.0
C C71 4 0.1155 0.0276 0.6359 1.0
C C72 4 0.1234 0.5048 0.8778 1.0
C C73 4 0.1303 0.0279 0.8901 1.0
C C74 4 0.1636 0.0551 0.6933 1.0
C C75 4 0.1674 0.0185 0.1864 1.0
C C76 4 0.1717 0.0292 0.4296 1.0
C C77 4 0.1941 0.0446 0.9531 1.0
C C78 4 0.2267 0.6229 0.1800 1.0
C C79 4 0.2275 0.6448 0.9553 1.0
C C80 4 0.2856 0.6048 0.9988 1.0
C C81 4 0.2871 0.5887 0.2305 1.0
C C82 4 0.2928 0.1976 0.8793 1.0
C C83 4 0.2980 0.6110 0.4431 1.0
C C84 4 0.3028 0.1823 0.1470 1.0
C C85 4 0.3468 0.6324 0.7129 1.0
C C86 4 0.3525 0.2189 0.3955 1.0
C C87 4 0.3586 0.2343 0.6358 1.0
C C88 4 0.3960 0.0806 0.7085 1.0
C C89 4 0.4060 0.0416 0.2002 1.0
C C90 4 0.4126 0.0507 0.4407 1.0
C C91 4 0.4280 0.2272 0.9758 1.0
C C92 4 0.4313 0.0678 0.9721 1.0
C C93 4 0.4323 0.2314 0.2307 1.0
C C94 4 0.4475 0.0995 0.7705 1.0
C C95 4 0.4662 0.0870 0.4902 1.0
C C96 4 0.4700 0.0678 0.2583 1.0
C C97 4 0.4827 0.0829 0.0356 1.0
N N98 4 0.0499 0.2015 0.8848 1.0
N N99 4 0.0589 0.1899 0.1499 1.0
N N100 4 0.1109 0.2126 0.4008 1.0
N N101 4 0.1157 0.2243 0.6378 1.0
N N102 4 0.1896 0.2323 0.9836 1.0
N N103 4 0.1926 0.2406 0.2354 1.0
N N104 4 0.4432 0.2333 0.9147 1.0
N N105 4 0.4504 0.2231 0.1701 1.0
O O106 4 0.0034 0.6331 0.1657 1.0
O O107 4 0.0082 0.6456 0.9279 1.0
O O108 4 0.1733 0.6240 0.4731 1.0
O O109 4 0.2589 0.6336 0.6574 1.0
O O110 4 0.2602 0.6213 0.3874 1.0
O O111 4 0.2730 0.6559 0.7466 1.0
O O112 4 0.3647 0.6404 0.1561 1.0
O O113 4 0.3660 0.6743 0.9472 1.0
]
|
[0.295,0.222,0.463,0.219,0.334,0.35,0.247,0.455,0.471,0.379,0.45,0.354,0.279,0.272,0.307,0.332,0.464,0.383,0.386,0.572,1.0,0.828,0.781,0.759,0.757,0.692,0.691,0.625,0.608,0.602,0.544,0.526,0.517,0.483,0.475,0.445,0.433,0.421,0.415,0.41]
|
COD
|
2015508
|
C8H3Cl2NO2
|
data_[H12C32N4Cl8O8]
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 [4.8859]
_cell_length_b [11.6580]
_cell_length_c [15.8910]
_cell_angle_alpha [88.3900]
_cell_angle_beta [84.7900]
_cell_angle_gamma [81.2300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H3C8N(ClO)2]
_chemical_formula_sum '[H12 C32 N4 Cl8 O8]'
_cell_volume [890.7766]
_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 0.0094 0.0130 0.9217 0.71
H H1 2 0.0361 0.4900 0.4178 0.69
H H2 2 0.1322 0.9510 0.9557 0.29
H H3 2 0.2045 0.4907 0.5406 0.31
H H4 2 0.2814 0.2277 0.0454 1.0
H H5 2 0.3054 0.7224 0.4547 1.0
H H6 2 0.4181 0.8352 0.1989 1.0
H H7 2 0.4591 0.6555 0.7005 1.0
C C8 2 0.0306 0.8169 0.5392 1.0
C C9 2 0.0389 0.1584 0.3750 1.0
C C10 2 0.0391 0.3477 0.8726 1.0
C C11 2 0.0536 0.3228 0.9586 1.0
C C12 2 0.1229 0.7791 0.6847 1.0
C C13 2 0.1740 0.5647 0.1557 1.0
C C14 2 0.2389 0.2890 0.8144 1.0
C C15 2 0.2578 0.7370 0.5131 1.0
C C16 2 0.2679 0.2427 0.9867 1.0
C C17 2 0.2695 0.0721 0.3481 1.0
C C18 2 0.3040 0.8994 0.0405 1.0
C C19 2 0.3315 0.4048 0.4571 1.0
C C20 2 0.3505 0.6974 0.6599 1.0
C C21 2 0.4163 0.6781 0.5734 1.0
C C22 2 0.4493 0.2062 0.8411 1.0
C C23 2 0.4634 0.1847 0.9264 1.0
N N24 2 0.3472 0.4954 0.1779 1.0
N N25 2 0.4569 0.0040 0.3254 1.0
Cl Cl26 2 0.0414 0.8058 0.7910 1.0
Cl Cl27 2 0.1722 0.1108 0.5354 1.0
Cl Cl28 2 0.1965 0.6090 0.9679 1.0
Cl Cl29 2 0.2281 0.3203 0.7077 1.0
O O30 2 0.1212 0.9446 0.1001 1.0
O O31 2 0.1863 0.4529 0.3966 1.0
O O32 2 0.2681 0.4204 0.5326 1.0
O O33 2 0.2938 0.9201 0.9648 1.0
]
|
[0.307,0.305,0.316,0.26,0.321,0.267,0.629,0.249,0.321,0.317,0.252,0.633,0.256,0.366,0.369,0.509,0.574,0.124,0.54,0.446,1.0,0.805,0.246,0.235,0.223,0.177,0.162,0.15,0.119,0.115,0.107,0.106,0.104,0.098,0.098,0.096,0.096,0.095,0.093,0.093]
|
COD
|
2206907
|
C17H22O6
|
data_[H176C136O48]
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 [16.5690]
_cell_length_b [8.0330]
_cell_length_c [24.6430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C17O6]
_chemical_formula_sum '[H176 C136 O48]'
_cell_volume [3279.9263]
_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 0.0150 0.6984 0.7444 1.0
H H1 4 0.0239 0.2250 0.5921 1.0
H H2 4 0.0425 0.1267 0.9380 1.0
H H3 4 0.0495 0.6714 0.3254 1.0
H H4 4 0.0532 0.1701 0.8386 1.0
H H5 4 0.0815 0.1001 0.5587 1.0
H H6 4 0.0975 0.7228 0.0235 1.0
H H7 4 0.1056 0.2275 0.9747 1.0
H H8 4 0.1192 0.7083 0.8035 1.0
H H9 4 0.1243 0.1953 0.9119 1.0
H H10 4 0.1263 0.2415 0.2062 1.0
H H11 4 0.1314 0.6070 0.9759 1.0
H H12 4 0.1404 0.6477 0.3461 1.0
H H13 4 0.1407 0.6106 0.4505 1.0
H H14 4 0.1638 0.7151 0.6442 1.0
H H15 4 0.1852 0.0998 0.3031 1.0
H H16 4 0.1859 0.6437 0.0283 1.0
H H17 4 0.1957 0.5742 0.5030 1.0
H H18 4 0.2013 0.1371 0.6933 1.0
H H19 4 0.2257 0.2194 0.8050 1.0
H H20 4 0.2380 0.6731 0.7249 1.0
H H21 4 0.2450 0.6934 0.6095 1.0
H H22 4 0.2514 0.1390 0.3874 1.0
H H23 4 0.2682 0.1335 0.2720 1.0
H H24 4 0.2744 0.6721 0.1923 1.0
H H25 4 0.2823 0.2353 0.4716 1.0
H H26 4 0.2998 0.0764 0.5091 1.0
H H27 4 0.3040 0.5890 0.3072 1.0
H H28 4 0.3189 0.6512 0.6904 1.0
H H29 4 0.3348 0.1725 0.3561 1.0
H H30 4 0.3673 0.1027 0.0271 1.0
H H31 4 0.3716 0.1999 0.6587 1.0
H H32 4 0.3765 0.6543 0.0766 1.0
H H33 4 0.3796 0.7108 0.2964 1.0
H H34 4 0.3847 0.2386 0.5646 1.0
H H35 4 0.3891 0.1577 0.2026 1.0
H H36 4 0.3990 0.6863 0.0144 1.0
H H37 4 0.4157 0.2415 0.5032 1.0
H H38 4 0.4159 0.5618 0.4458 1.0
H H39 4 0.4444 0.6237 0.1511 1.0
H H40 4 0.4592 0.5834 0.0526 1.0
H H41 4 0.4612 0.2268 0.6815 1.0
H H42 4 0.4745 0.6852 0.4126 1.0
H H43 4 0.4929 0.1497 0.2639 1.0
C C44 4 0.0053 0.1248 0.3748 1.0
C C45 4 0.0170 0.2395 0.3333 1.0
C C46 4 0.0240 0.7229 0.2163 1.0
C C47 4 0.0485 0.0066 0.6340 1.0
C C48 4 0.0689 0.1445 0.5952 1.0
C C49 4 0.0780 0.5924 0.2246 1.0
C C50 4 0.0817 0.2180 0.9384 1.0
C C51 4 0.0901 0.0219 0.6825 1.0
C C52 4 0.1065 0.6779 0.3150 1.0
C C53 4 0.1443 0.0839 0.1166 1.0
C C54 4 0.1446 0.2268 0.6217 1.0
C C55 4 0.1459 0.6905 0.0032 1.0
C C56 4 0.1461 0.1694 0.6819 1.0
C C57 4 0.1807 0.6595 0.4758 1.0
C C58 4 0.2170 0.6593 0.6431 1.0
C C59 4 0.2187 0.1626 0.5913 1.0
C C60 4 0.2364 0.1607 0.3043 1.0
C C61 4 0.2664 0.7070 0.6919 1.0
C C62 4 0.2804 0.6112 0.4082 1.0
C C63 4 0.2828 0.1118 0.3545 1.0
C C64 4 0.2943 0.1991 0.5092 1.0
C C65 4 0.3528 0.6288 0.8854 1.0
C C66 4 0.3552 0.6823 0.3805 1.0
C C67 4 0.3582 0.6223 0.3204 1.0
C C68 4 0.3723 0.2242 0.0276 1.0
C C69 4 0.4037 0.2299 0.6907 1.0
C C70 4 0.4146 0.0245 0.8222 1.0
C C71 4 0.4207 0.6758 0.0512 1.0
C C72 4 0.4292 0.1400 0.7810 1.0
C C73 4 0.4300 0.6034 0.4092 1.0
C C74 4 0.4531 0.0377 0.8721 1.0
C C75 4 0.4800 0.7141 0.1578 1.0
C C76 4 0.4822 0.2294 0.2914 1.0
C C77 4 0.4942 0.6694 0.6171 1.0
O O78 4 0.0420 0.1298 0.4248 1.0
O O79 4 0.0954 0.0034 0.0915 1.0
O O80 4 0.1214 0.5658 0.2714 1.0
O O81 4 0.2068 0.0207 0.1443 1.0
O O82 4 0.2276 0.2464 0.5446 1.0
O O83 4 0.2520 0.0235 0.8983 1.0
O O84 4 0.2521 0.7143 0.4460 1.0
O O85 4 0.2612 0.0492 0.6057 1.0
O O86 4 0.2972 0.5669 0.8514 1.0
O O87 4 0.3882 0.1148 0.7332 1.0
O O88 4 0.3939 0.5467 0.9157 1.0
O O89 4 0.4607 0.6734 0.5661 1.0
]
|
[0.346,0.16,0.266,0.285,0.71,0.533,0.175,0.781,0.533,0.429,0.2,0.529,0.351,0.909,0.523,0.653,0.531,0.813,0.959,0.828,1.0,0.623,0.598,0.459,0.453,0.442,0.403,0.365,0.357,0.356,0.32,0.309,0.296,0.286,0.286,0.267,0.266,0.265,0.263,0.252]
|
COD
|
2202453
|
C12H24CuN10O2
|
data_[Cu2H48C24N20O4]
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 [9.1850]
_cell_length_b [12.6810]
_cell_length_c [7.7791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH24C12(N5O)2]
_chemical_formula_sum '[Cu2 H48 C24 N20 O4]'
_cell_volume [848.2528]
_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 0.5000 0.0000 0.0000 1.0
H H1 4 0.0336 0.0916 0.6882 1.0
H H2 4 0.0728 0.0456 0.8865 1.0
H H3 4 0.1041 0.0634 0.3254 1.0
H H4 4 0.1257 0.7377 0.9037 1.0
H H5 4 0.1811 0.0157 0.1914 1.0
H H6 4 0.2000 0.2280 0.1400 1.0
H H7 4 0.2036 0.7134 0.2721 1.0
H H8 4 0.2770 0.2017 0.3260 1.0
H H9 4 0.3620 0.6412 0.8068 1.0
H H10 4 0.3813 0.6844 0.0029 1.0
H H11 4 0.3990 0.1791 0.9990 1.0
H H12 4 0.4560 0.5962 0.2300 1.0
C C13 4 0.0088 0.5773 0.7163 1.0
C C14 4 0.1403 0.5013 0.7873 1.0
C C15 4 0.1704 0.7210 0.8111 1.0
C C16 4 0.3092 0.6511 0.8939 1.0
C C17 4 0.3241 0.1635 0.7505 1.0
C C18 4 0.3352 0.0054 0.6013 1.0
N N19 4 0.2614 0.5486 0.9424 1.0
N N20 4 0.2703 0.2349 0.2229 1.0
N N21 4 0.2899 0.1069 0.5960 1.0
N N22 4 0.4034 0.1333 0.9188 1.0
N N23 4 0.4377 0.5407 0.2433 1.0
O O24 4 0.0552 0.6734 0.6587 1.0
]
|
[0.266,0.206,0.242,0.75,0.299,0.654,0.393,0.417,0.306,0.229,0.58,0.274,0.135,0.681,0.206,0.278,0.444,0.562,0.429,0.418,1.0,0.287,0.241,0.223,0.215,0.211,0.2,0.177,0.17,0.169,0.161,0.158,0.155,0.147,0.143,0.137,0.135,0.126,0.123,0.118]
|
COD
|
2206601
|
C10H6F2N4O2S
|
data_[H48C80S8N32O16F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.6740]
_cell_length_b [8.2442]
_cell_length_c [14.9541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C10SN4(OF)2]
_chemical_formula_sum '[H48 C80 S8 N32 O16 F16]'
_cell_volume [2377.8025]
_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 0.0521 0.1617 0.1057 1.0
H H1 4 0.0992 0.5166 0.0482 1.0
H H2 4 0.1123 0.5375 0.4648 1.0
H H3 4 0.1325 0.6018 0.2605 1.0
H H4 4 0.2131 0.5588 0.1443 1.0
H H5 4 0.2277 0.0152 0.3803 1.0
H H6 4 0.2444 0.1281 0.2504 1.0
H H7 4 0.2994 0.1089 0.6322 1.0
H H8 4 0.3063 0.5097 0.6731 1.0
H H9 4 0.3988 0.2118 0.9254 1.0
H H10 4 0.4078 0.6648 0.4955 1.0
H H11 4 0.4919 0.6471 0.1899 1.0
C C12 4 0.0670 0.0591 0.1304 1.0
C C13 4 0.0968 0.6835 0.7142 1.0
C C14 4 0.0973 0.6774 0.3561 1.0
C C15 4 0.1189 0.1760 0.4796 1.0
C C16 4 0.1340 0.0503 0.5435 1.0
C C17 4 0.1513 0.0937 0.8927 1.0
C C18 4 0.1681 0.2225 0.9680 1.0
C C19 4 0.2017 0.0258 0.6002 1.0
C C20 4 0.2356 0.2471 0.5273 1.0
C C21 4 0.2534 0.1251 0.5930 1.0
C C22 4 0.2535 0.5390 0.8499 1.0
C C23 4 0.2630 0.0266 0.2725 1.0
C C24 4 0.2827 0.6871 0.8824 1.0
C C25 4 0.2998 0.5549 0.7262 1.0
C C26 4 0.3206 0.7253 0.3403 1.0
C C27 4 0.3267 0.7052 0.7601 1.0
C C28 4 0.3528 0.5656 0.3773 1.0
C C29 4 0.4291 0.0606 0.0296 1.0
C C30 4 0.4360 0.1486 0.5356 1.0
C C31 4 0.4736 0.5734 0.1401 1.0
S S32 4 0.0602 0.5077 0.7349 1.0
S S33 4 0.4825 0.1332 0.6564 1.0
N N34 4 0.0939 0.5412 0.5883 1.0
N N35 4 0.1117 0.6860 0.6369 1.0
N N36 4 0.1124 0.6838 0.2748 1.0
N N37 4 0.1195 0.5393 0.4117 1.0
N N38 4 0.3977 0.5700 0.4704 1.0
N N39 4 0.4179 0.0111 0.4916 1.0
N N40 4 0.4181 0.2081 0.9868 1.0
N N41 4 0.4399 0.6175 0.0539 1.0
O O42 4 0.0662 0.7163 0.8793 1.0
O O43 4 0.1664 0.1091 0.8219 1.0
O O44 4 0.3398 0.0562 0.8284 1.0
O O45 4 0.4629 0.0402 0.1134 1.0
F F46 4 0.0523 0.2039 0.4240 1.0
F F47 4 0.2733 0.7490 0.4593 1.0
F F48 4 0.2854 0.1550 0.0184 1.0
F F49 4 0.3625 0.7122 0.2149 1.0
]
|
[0.629,0.619,0.499,0.766,0.187,0.225,0.493,0.628,0.157,0.532,0.331,0.758,0.792,0.584,0.527,0.418,0.377,0.341,0.893,0.916,1.0,0.831,0.813,0.606,0.549,0.536,0.453,0.452,0.395,0.364,0.341,0.339,0.318,0.304,0.288,0.278,0.273,0.264,0.259,0.244]
|
COD
|
2239451
|
C21H20N2O3
|
data_[H80C84N8O12]
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 [13.1962]
_cell_length_b [10.0002]
_cell_length_c [17.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C21N2O3]
_chemical_formula_sum '[H80 C84 N8 O12]'
_cell_volume [1759.6523]
_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 0.0054 0.7042 0.5818 1.0
H H1 4 0.0754 0.5059 0.6736 1.0
H H2 4 0.1444 0.2465 0.8105 1.0
H H3 4 0.1502 0.0387 0.0596 1.0
H H4 4 0.1592 0.6383 0.0465 1.0
H H5 4 0.1672 0.5848 0.3381 1.0
H H6 4 0.1933 0.5118 0.8473 1.0
H H7 4 0.2016 0.5719 0.5243 1.0
H H8 4 0.2374 0.7160 0.9292 1.0
H H9 4 0.2620 0.0756 0.0522 1.0
H H10 4 0.3218 0.1083 0.2533 1.0
H H11 4 0.3376 0.0013 0.7547 1.0
H H12 4 0.3416 0.1958 0.4653 1.0
H H13 4 0.4335 0.7263 0.8420 1.0
H H14 4 0.4345 0.5034 0.1112 1.0
H H15 4 0.4394 0.1242 0.2486 1.0
H H16 4 0.4453 0.5208 0.8891 1.0
H H17 4 0.4543 0.1983 0.6672 1.0
H H18 4 0.4638 0.7158 0.4879 1.0
H H19 4 0.4657 0.5662 0.5933 1.0
C C20 4 0.0104 0.1746 0.5910 1.0
C C21 4 0.0376 0.5437 0.1442 1.0
C C22 4 0.0527 0.7071 0.6523 1.0
C C23 4 0.0798 0.6696 0.2005 1.0
C C24 4 0.0905 0.0274 0.4600 1.0
C C25 4 0.0944 0.5893 0.7068 1.0
C C26 4 0.0964 0.0767 0.6736 1.0
C C27 4 0.1488 0.6678 0.3045 1.0
C C28 4 0.1640 0.5927 0.8101 1.0
C C29 4 0.1906 0.7139 0.8588 1.0
C C30 4 0.2218 0.1171 0.7681 1.0
C C31 4 0.2235 0.2084 0.8306 1.0
C C32 4 0.2267 0.0049 0.0687 1.0
C C33 4 0.3381 0.0635 0.7969 1.0
C C34 4 0.3407 0.2438 0.9220 1.0
C C35 4 0.3597 0.6625 0.6994 1.0
C C36 4 0.3870 0.0591 0.2534 1.0
C C37 4 0.4548 0.1016 0.8874 1.0
C C38 4 0.4559 0.1909 0.9499 1.0
C C39 4 0.4614 0.6660 0.8128 1.0
C C40 4 0.4740 0.5269 0.8479 1.0
N N41 4 0.0964 0.6042 0.9874 1.0
N N42 4 0.3244 0.5359 0.6716 1.0
O O43 4 0.0296 0.2070 0.0909 1.0
O O44 4 0.1747 0.1107 0.5102 1.0
O O45 4 0.3183 0.7392 0.1435 1.0
]
|
[0.399,0.427,0.306,0.319,0.319,0.348,0.18,0.228,0.267,0.305,0.408,0.427,0.349,0.373,0.203,0.736,0.303,0.469,0.307,0.614,1.0,0.714,0.514,0.301,0.24,0.231,0.208,0.177,0.155,0.154,0.149,0.148,0.141,0.135,0.134,0.127,0.123,0.119,0.116,0.115]
|
COD
|
2235938
|
C34H36Fe2N22O6S4
|
data_[Fe4H72C68S8N44O12]
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
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/c]
_cell_length_a [7.8280]
_cell_length_b [14.1980]
_cell_length_c [19.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [FeH18C17S2N11O3]
_chemical_formula_sum '[Fe4 H72 C68 S8 N44 O12]'
_cell_volume [2188.2723]
_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 0.0596 0.1647 0.3379 1.0
H H1 4 0.1260 0.2522 0.5147 1.0
H H2 4 0.1269 0.0937 0.5249 1.0
H H3 4 0.1292 0.4149 0.5193 1.0
H H4 4 0.1326 0.4268 0.0374 1.0
H H5 4 0.1473 0.2146 0.0745 1.0
H H6 4 0.1482 0.1196 0.0722 1.0
H H7 4 0.2396 0.4170 0.7286 1.0
H H8 4 0.2401 0.2525 0.7290 1.0
H H9 4 0.2417 0.1169 0.2393 1.0
H H10 4 0.2438 0.2119 0.2407 1.0
H H11 4 0.2443 0.0966 0.7339 1.0
H H12 4 0.2454 0.4256 0.2333 1.0
H H13 4 0.3693 0.4339 0.3998 1.0
H H14 4 0.3708 0.2145 0.3972 1.0
H H15 4 0.3722 0.4113 0.8970 1.0
H H16 4 0.3728 0.2487 0.9028 1.0
H H17 4 0.3752 0.1195 0.3998 1.0
H H18 4 0.3761 0.0957 0.9066 1.0
C C19 4 0.0545 0.0633 0.8470 1.0
C C20 4 0.0552 0.3932 0.3465 1.0
C C21 4 0.2278 0.2845 0.5329 1.0
C C22 4 0.2300 0.3807 0.5358 1.0
C C23 4 0.2403 0.0744 0.5420 1.0
C C24 4 0.2475 0.4088 0.0533 1.0
C C25 4 0.3453 0.3836 0.7373 1.0
C C26 4 0.3455 0.2861 0.7375 1.0
C C27 4 0.3611 0.0767 0.7412 1.0
C C28 4 0.3622 0.4059 0.2410 1.0
C C29 4 0.3744 0.2344 0.5567 1.0
C C30 4 0.3775 0.4294 0.5626 1.0
C C31 4 0.4742 0.3789 0.9147 1.0
C C32 4 0.4748 0.2829 0.9179 1.0
C C33 4 0.4837 0.4124 0.4127 1.0
C C34 4 0.4904 0.0751 0.9207 1.0
C C35 2 0.5000 0.2376 0.7500 1.0
C C36 2 0.5000 0.4328 0.7500 1.0
S S37 4 0.0507 0.1781 0.8565 1.0
S S38 4 0.0533 0.4913 0.8562 1.0
N N39 4 0.0565 0.0182 0.3400 1.0
N N40 4 0.0567 0.3124 0.3392 1.0
N N41 4 0.2863 0.0131 0.0536 1.0
N N42 4 0.2966 0.3219 0.0643 1.0
N N43 4 0.3743 0.1342 0.5576 1.0
N N44 4 0.3789 0.4702 0.0669 1.0
N N45 4 0.4102 0.0106 0.2441 1.0
N N46 4 0.4106 0.3186 0.2441 1.0
N N47 4 0.4616 0.0122 0.0781 1.0
N N48 4 0.4698 0.3241 0.0867 1.0
N N49 2 0.5000 0.1367 0.7500 1.0
N N50 2 0.5000 0.4665 0.2500 1.0
O O51 4 0.0890 0.1664 0.0807 1.0
O O52 4 0.1789 0.1648 0.2401 1.0
O O53 4 0.3101 0.1659 0.3901 1.0
]
|
[0.313,0.251,0.261,0.646,0.512,0.345,0.509,0.244,0.385,0.254,0.562,0.543,0.668,0.46,0.529,0.302,0.343,0.422,0.622,0.752,1.0,0.373,0.203,0.198,0.162,0.154,0.129,0.114,0.112,0.109,0.104,0.095,0.086,0.076,0.075,0.072,0.068,0.066,0.066,0.063]
|
COD
|
2018545
|
C18H34ClNO14
|
data_[H136C72N4Cl4O56]
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 [Pna2_1]
_cell_length_a [14.6680]
_cell_length_b [10.2420]
_cell_length_c [17.1910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H34C18NClO14]
_chemical_formula_sum '[H136 C72 N4 Cl4 O56]'
_cell_volume [2582.5980]
_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 0.0029 0.4220 0.8006 1.0
H H1 4 0.0031 0.4242 0.6623 1.0
H H2 4 0.0106 0.3096 0.1037 1.0
H H3 4 0.0329 0.8354 0.3794 1.0
H H4 4 0.0386 0.9126 0.2269 1.0
H H5 4 0.0421 0.9874 0.4769 1.0
H H6 4 0.0471 0.8525 0.0493 1.0
H H7 4 0.0522 0.0931 0.8442 1.0
H H8 4 0.0527 0.6567 0.9784 1.0
H H9 4 0.0552 0.0766 0.9770 1.0
H H10 4 0.0750 0.2000 0.3490 1.0
H H11 4 0.0770 0.3130 0.3092 1.0
H H12 4 0.0832 0.4682 0.9154 1.0
H H13 4 0.0861 0.5210 0.6667 1.0
H H14 4 0.0879 0.3537 0.7626 1.0
H H15 4 0.0892 0.7641 0.7322 1.0
H H16 4 0.0898 0.4127 0.1007 1.0
H H17 4 0.1014 0.9288 0.6410 1.0
H H18 4 0.1180 0.3250 0.4536 1.0
H H19 4 0.1298 0.8672 0.2666 1.0
H H20 4 0.1308 0.6605 0.0409 1.0
H H21 4 0.1462 0.8865 0.0211 1.0
H H22 4 0.1480 0.2130 0.5640 1.0
H H23 4 0.1547 0.2153 0.1010 1.0
H H24 4 0.1590 0.4060 0.5030 1.0
H H25 4 0.1609 0.3836 0.8775 1.0
H H26 4 0.1660 0.7940 0.8463 1.0
H H27 4 0.1689 0.9965 0.1641 1.0
H H28 4 0.1740 0.2784 0.1827 1.0
H H29 4 0.1916 0.0753 0.2402 1.0
H H30 4 0.2227 0.6107 0.2820 1.0
H H31 4 0.2243 0.5163 0.9694 1.0
H H32 4 0.2376 0.4417 0.3694 1.0
H H33 4 0.2399 0.0581 0.3871 1.0
C C34 4 0.0046 0.9200 0.3719 1.0
C C35 4 0.0142 0.0210 0.9477 1.0
C C36 4 0.0319 0.4912 0.6938 1.0
C C37 4 0.0573 0.4368 0.7697 1.0
C C38 4 0.0616 0.3457 0.1325 1.0
C C39 4 0.0902 0.8422 0.0070 1.0
C C40 4 0.0915 0.9422 0.2558 1.0
C C41 4 0.1086 0.7005 0.9934 1.0
C C42 4 0.1265 0.2447 0.1490 1.0
C C43 4 0.1271 0.8352 0.7415 1.0
C C44 4 0.1343 0.9330 0.6872 1.0
C C45 4 0.1375 0.4717 0.8833 1.0
C C46 4 0.1426 0.0384 0.2094 1.0
C C47 4 0.1912 0.0380 0.7023 1.0
C C48 4 0.1977 0.1524 0.6472 1.0
C C49 4 0.2065 0.5549 0.9201 1.0
C C50 4 0.2298 0.9409 0.8230 1.0
C C51 4 0.2389 0.0409 0.7709 1.0
N N52 4 0.1740 0.8423 0.8066 1.0
Cl Cl53 4 0.1797 0.6807 0.4803 0.325
Cl Cl54 4 0.1838 0.6797 0.4845 0.675
O O55 4 0.0292 0.4027 0.2045 1.0
O O56 4 0.0539 0.8973 0.9377 1.0
O O57 4 0.0631 0.0007 0.3271 1.0
O O58 4 0.0816 0.1386 0.1859 1.0
O O59 4 0.0881 0.2797 0.3518 1.0
O O60 4 0.1157 0.5245 0.8090 1.0
O O61 4 0.1249 0.3381 0.5017 1.0
O O62 4 0.1269 0.6331 0.4227 0.675
O O63 4 0.1399 0.1455 0.5911 1.0
O O64 4 0.1719 0.8031 0.5168 0.675
O O65 4 0.1744 0.6869 0.9338 1.0
O O66 4 0.1986 0.5779 0.5398 0.675
O O67 4 0.2276 0.1918 0.9504 0.675
O O68 4 0.2498 0.7393 0.1574 1.0
O O69 4 0.0902 0.6344 0.4637 0.325
O O70 4 0.1342 0.7538 0.5359 0.325
O O71 4 0.2045 0.7400 0.4097 0.325
O O72 4 0.2337 0.5746 0.5039 0.325
]
|
[0.32,0.32,0.176,0.176,0.229,0.229,0.394,0.394,0.267,0.267,0.234,0.234,0.347,0.347,0.308,0.308,0.345,0.345,0.32,0.389,1.0,0.976,0.752,0.726,0.652,0.627,0.512,0.486,0.421,0.419,0.418,0.41,0.4,0.394,0.373,0.367,0.325,0.32,0.31,0.272]
|
COD
|
2236139
|
C10H16N2S2
|
data_[H64C40S8N8]
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 [20.5200]
_cell_length_b [5.7237]
_cell_length_c [11.2200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C5SN]
_chemical_formula_sum '[H64 C40 S8 N8]'
_cell_volume [1117.4418]
_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 0.0127 0.0594 0.8660 1.0
H H1 8 0.0440 0.4137 0.3730 1.0
H H2 8 0.0591 0.8959 0.0028 1.0
H H3 8 0.1238 0.2154 0.9155 1.0
H H4 8 0.1706 0.0376 0.0453 1.0
H H5 8 0.2139 0.1191 0.8168 1.0
H H6 8 0.2294 0.1527 0.3086 1.0
H H7 8 0.2360 0.4711 0.5418 1.0
C C8 8 0.0395 0.2690 0.3192 1.0
C C9 8 0.0549 0.0558 0.4142 1.0
C C10 8 0.1042 0.2676 0.2908 1.0
C C11 8 0.1305 0.0492 0.9441 1.0
C C12 8 0.2202 0.0339 0.3609 1.0
S S13 8 0.1137 0.4619 0.1899 1.0
N N14 8 0.1509 0.0918 0.3594 1.0
]
|
[0.223,0.767,0.211,0.242,0.648,0.207,0.454,0.985,0.614,0.956,0.454,0.181,0.843,0.892,0.636,0.389,0.515,0.76,0.3,0.709,1.0,0.433,0.346,0.314,0.291,0.259,0.243,0.221,0.217,0.202,0.191,0.151,0.128,0.125,0.122,0.112,0.111,0.099,0.096,0.093]
|
COD
|
2210512
|
C45H42Cl2Cu2I2N6O2P2
|
data_[Cu8P8H168C180I8N24Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6130]
_cell_length_b [16.2570]
_cell_length_c [18.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2P2H42C45I2N6(ClO)2]
_chemical_formula_sum '[Cu8 P8 H168 C180 I8 N24 Cl8 O8]'
_cell_volume [4864.7378]
_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 8 0.0208 0.8821 0.3298 1.0
P P1 8 0.0900 0.4330 0.6534 1.0
H H2 8 0.0060 0.3302 0.6451 1.0
H H3 8 0.0099 0.3301 0.2366 0.5
H H4 8 0.0285 0.0925 0.4323 1.0
H H5 8 0.0355 0.4159 0.8681 1.0
H H6 8 0.0384 0.0353 0.3687 1.0
H H7 8 0.0611 0.3116 0.2490 0.5
H H8 8 0.0629 0.4120 0.0129 1.0
H H9 8 0.1064 0.2580 0.6321 1.0
H H10 8 0.1127 0.0839 0.4426 1.0
H H11 8 0.1297 0.0512 0.5997 1.0
H H12 8 0.1323 0.4430 0.2786 1.0
H H13 8 0.1378 0.3413 0.1423 1.0
H H14 8 0.1554 0.3139 0.7921 1.0
H H15 8 0.1679 0.0573 0.1934 1.0
H H16 8 0.1757 0.2174 0.2111 1.0
H H17 8 0.1924 0.1824 0.6047 1.0
H H18 8 0.1951 0.4356 0.4289 1.0
H H19 8 0.1984 0.1160 0.3973 1.0
H H20 8 0.2129 0.2541 0.4067 1.0
H H21 8 0.2136 0.4632 0.6224 1.0
H H22 8 0.2165 0.3209 0.9443 1.0
H H23 8 0.2337 0.4475 0.0094 1.0
C C24 8 0.0041 0.3829 0.8842 1.0
C C25 8 0.0068 0.2999 0.2309 0.5
C C26 8 0.0641 0.0555 0.4277 1.0
C C27 8 0.0776 0.2967 0.0179 1.0
C C28 8 0.0841 0.0152 0.9890 1.0
C C29 8 0.0854 0.1558 0.0080 1.0
C C30 8 0.1204 0.0023 0.0780 1.0
C C31 8 0.1234 0.2931 0.1095 1.0
C C32 8 0.1260 0.1454 0.0997 1.0
C C33 8 0.1373 0.4357 0.7697 1.0
C C34 8 0.1423 0.9339 0.6334 1.0
C C35 8 0.1447 0.2848 0.6253 1.0
C C36 8 0.1465 0.2199 0.1502 1.0
C C37 8 0.1494 0.5088 0.8115 1.0
C C38 8 0.1508 0.3681 0.6304 1.0
C C39 8 0.1627 0.6355 0.3193 1.0
C C40 8 0.1865 0.4864 0.4015 1.0
C C41 8 0.1970 0.2393 0.6098 1.0
C C42 8 0.1995 0.3685 0.9105 1.0
C C43 8 0.2094 0.4061 0.6204 1.0
C C44 8 0.2099 0.4443 0.9490 1.0
C C45 8 0.2385 0.1409 0.3924 1.0
C C46 8 0.2474 0.2227 0.3975 1.0
I I47 8 0.1293 0.1183 0.7873 1.0
N N48 8 0.0514 0.6303 0.4796 1.0
N N49 8 0.0616 0.2304 0.9676 1.0
N N50 8 0.0669 0.9110 0.4551 1.0
Cl Cl51 8 0.0514 0.3065 0.3765 0.5
Cl Cl52 4 0.0000 0.1993 0.2500 1.0
O O53 8 0.0799 0.4839 0.1159 1.0
]
|
[0.49,0.487,0.672,0.267,0.396,0.303,0.588,0.342,0.486,0.329,0.409,0.304,0.344,0.249,0.645,0.328,0.472,0.411,0.584,0.277,1.0,0.732,0.673,0.642,0.516,0.418,0.387,0.383,0.354,0.333,0.306,0.291,0.29,0.279,0.266,0.26,0.254,0.248,0.243,0.238]
|
COD
|
2203368
|
C10H9NO2S
|
data_[H72C80S8N8O16]
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 [11.2818]
_cell_length_b [12.4987]
_cell_length_c [17.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10SNO2]
_chemical_formula_sum '[H72 C80 S8 N8 O16]'
_cell_volume [1946.5181]
_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 0.0172 0.5060 0.0977 1.0
H H1 4 0.0537 0.5328 0.3644 1.0
H H2 4 0.0563 0.6347 0.2064 1.0
H H3 4 0.0736 0.5758 0.7743 1.0
H H4 4 0.1174 0.7274 0.0906 1.0
H H5 4 0.1765 0.1448 0.9016 1.0
H H6 4 0.1872 0.6573 0.6189 1.0
H H7 4 0.1940 0.2132 0.3287 1.0
H H8 4 0.2197 0.0943 0.6323 1.0
H H9 4 0.2942 0.1024 0.8891 1.0
H H10 4 0.3008 0.6639 0.3526 1.0
H H11 4 0.3375 0.5873 0.8764 1.0
H H12 4 0.3488 0.1099 0.1992 1.0
H H13 4 0.3567 0.6838 0.1618 1.0
H H14 4 0.3692 0.2289 0.3892 1.0
H H15 4 0.3870 0.7083 0.6312 1.0
H H16 4 0.4625 0.0710 0.7809 1.0
H H17 4 0.4755 0.0073 0.3408 1.0
C C18 4 0.0545 0.0260 0.1771 1.0
C C19 4 0.0597 0.1377 0.0619 1.0
C C20 4 0.1066 0.7498 0.9258 1.0
C C21 4 0.1171 0.5175 0.1575 1.0
C C22 4 0.1298 0.5368 0.7592 1.0
C C23 4 0.1362 0.0803 0.1549 1.0
C C24 4 0.1403 0.5933 0.2216 1.0
C C25 4 0.1689 0.7197 0.5812 1.0
C C26 4 0.2358 0.0424 0.6780 1.0
C C27 4 0.2752 0.1558 0.9194 1.0
C C28 4 0.2837 0.6101 0.3079 1.0
C C29 4 0.2854 0.5438 0.8192 1.0
C C30 4 0.2858 0.2332 0.3908 1.0
C C31 4 0.2930 0.0726 0.2155 1.0
C C32 4 0.3153 0.7350 0.1105 1.0
C C33 4 0.3669 0.0113 0.2980 1.0
C C34 4 0.3790 0.0283 0.7650 1.0
C C35 4 0.4038 0.5489 0.3302 1.0
C C36 4 0.4069 0.2470 0.0713 1.0
C C37 4 0.4457 0.0530 0.0713 1.0
S S38 4 0.2713 0.6715 0.0044 1.0
S S39 4 0.3196 0.1485 0.4853 1.0
N N40 4 0.0769 0.6915 0.4788 1.0
N N41 4 0.3923 0.1516 0.0251 1.0
O O42 4 0.0318 0.7476 0.8393 1.0
O O43 4 0.1076 0.1344 0.0168 1.0
O O44 4 0.3766 0.5279 0.5279 1.0
O O45 4 0.4667 0.2422 0.6558 1.0
]
|
[0.213,0.305,0.236,0.228,0.192,0.295,0.331,0.271,0.532,0.435,0.432,0.337,0.352,0.569,0.361,0.237,0.622,0.29,0.242,0.505,1.0,0.869,0.82,0.805,0.733,0.62,0.524,0.501,0.432,0.419,0.379,0.332,0.322,0.319,0.298,0.297,0.294,0.29,0.289,0.286]
|
COD
|
2217455
|
C20H18CuN4O6
|
data_[Cu2H36C40N8O12]
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 [5.0443]
_cell_length_b [32.1610]
_cell_length_c [6.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH18C20(N2O3)2]
_chemical_formula_sum '[Cu2 H36 C40 N8 O12]'
_cell_volume [984.6452]
_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 0.5000 0.0000 0.0000 1.0
H H1 4 0.0315 0.0730 0.1359 1.0
H H2 4 0.1367 0.2417 0.8546 1.0
H H3 4 0.2301 0.6911 0.7368 1.0
H H4 4 0.2710 0.0163 0.3120 1.0
H H5 4 0.2918 0.6738 0.1337 1.0
H H6 4 0.3448 0.1229 0.2786 1.0
H H7 4 0.3715 0.1395 0.6983 1.0
H H8 4 0.3975 0.7328 0.3457 1.0
H H9 4 0.4860 0.5417 0.1240 1.0
C C10 4 0.0176 0.1514 0.0085 1.0
C C11 4 0.0415 0.6873 0.6155 1.0
C C12 4 0.0940 0.0553 0.6856 1.0
C C13 4 0.1784 0.2177 0.9395 1.0
C C14 4 0.2115 0.6185 0.5569 1.0
C C15 4 0.3015 0.1466 0.1918 1.0
C C16 4 0.3880 0.0778 0.7985 1.0
C C17 4 0.4559 0.2124 0.1183 1.0
C C18 4 0.4808 0.6772 0.2552 1.0
C C19 4 0.4853 0.1178 0.7889 1.0
N N20 4 0.1440 0.5803 0.4652 1.0
N N21 4 0.3843 0.5554 0.5513 1.0
O O22 4 0.1022 0.0180 0.7560 1.0
O O23 4 0.1303 0.5724 0.9604 1.0
O O24 4 0.3556 0.0334 0.2706 1.0
]
|
[0.598,0.778,0.165,0.597,0.866,0.436,0.122,0.981,0.417,0.409,0.656,0.983,0.876,0.23,0.486,0.777,0.758,0.35,0.563,0.601,1.0,0.638,0.511,0.431,0.231,0.223,0.215,0.208,0.205,0.204,0.183,0.169,0.164,0.157,0.156,0.146,0.141,0.136,0.136,0.127]
|
COD
|
2015117
|
C9H9NO2
|
data_[H72C72N8O16]
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 [11.3650]
_cell_length_b [12.5867]
_cell_length_c [11.2966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9NO2]
_chemical_formula_sum '[H72 C72 N8 O16]'
_cell_volume [1593.6339]
_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 0.0065 0.6830 0.6463 1.0
H H1 4 0.0511 0.0509 0.1072 1.0
H H2 4 0.0573 0.1531 0.1942 1.0
H H3 4 0.1418 0.6529 0.3142 1.0
H H4 4 0.1488 0.5672 0.4211 1.0
H H5 4 0.1527 0.6152 0.9306 1.0
H H6 4 0.1842 0.2377 0.9419 1.0
H H7 4 0.2088 0.1348 0.5951 1.0
H H8 4 0.2586 0.5541 0.7286 1.0
H H9 4 0.2592 0.7342 0.0652 1.0
H H10 4 0.2957 0.0775 0.3751 1.0
H H11 4 0.2994 0.0612 0.7821 1.0
H H12 4 0.3497 0.5643 0.1470 1.0
H H13 4 0.3673 0.7300 0.3228 1.0
H H14 4 0.3904 0.6368 0.4218 1.0
H H15 4 0.4112 0.1463 0.0747 1.0
H H16 4 0.4136 0.6255 0.6422 1.0
H H17 4 0.4360 0.2289 0.1851 1.0
C C18 4 0.0028 0.2351 0.9154 1.0
C C19 4 0.0236 0.0809 0.1790 1.0
C C20 4 0.0302 0.1125 0.5969 1.0
C C21 4 0.0449 0.0322 0.6923 1.0
C C22 4 0.0843 0.6450 0.9563 1.0
C C23 4 0.0976 0.7209 0.0469 1.0
C C24 4 0.1129 0.5829 0.3369 1.0
C C25 4 0.1161 0.2325 0.4681 1.0
C C26 4 0.1310 0.1565 0.5590 1.0
C C27 4 0.3378 0.5294 0.7537 1.0
C C28 4 0.3594 0.0484 0.3407 1.0
C C29 4 0.4144 0.7091 0.4011 1.0
C C30 4 0.4292 0.5408 0.1727 1.0
C C31 4 0.4300 0.5723 0.7023 1.0
C C32 4 0.4508 0.2139 0.1028 1.0
C C33 4 0.4530 0.0371 0.7610 1.0
C C34 4 0.4774 0.0842 0.3778 1.0
C C35 4 0.4977 0.6671 0.0302 1.0
N N36 4 0.1424 0.0011 0.7554 1.0
N N37 4 0.3975 0.7136 0.9963 1.0
O O38 4 0.0573 0.0124 0.2833 1.0
O O39 4 0.2060 0.7446 0.6031 1.0
O O40 4 0.3668 0.0838 0.8143 1.0
O O41 4 0.4083 0.1985 0.5210 1.0
]
|
[0.236,0.177,0.308,0.333,0.356,0.299,0.609,0.991,0.355,0.536,0.277,0.357,0.549,0.475,0.557,0.317,0.117,0.415,0.765,0.477,1.0,0.504,0.317,0.314,0.187,0.155,0.14,0.119,0.118,0.098,0.085,0.083,0.076,0.071,0.067,0.067,0.066,0.064,0.062,0.061]
|
COD
|
2229687
|
C25H16N4
|
data_[H32C50N8]
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 [8.8693]
_cell_length_b [10.0637]
_cell_length_c [11.8960]
_cell_angle_alpha [100.2190]
_cell_angle_beta [110.3100]
_cell_angle_gamma [102.4750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C25N4]
_chemical_formula_sum '[H32 C50 N8]'
_cell_volume [934.6255]
_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 0.0044 0.0277 0.8600 1.0
H H1 2 0.0083 0.6038 0.9502 1.0
H H2 2 0.0369 0.4180 0.4103 1.0
H H3 2 0.0679 0.3039 0.7543 1.0
H H4 2 0.0740 0.1608 0.5788 1.0
H H5 2 0.0793 0.2959 0.2457 1.0
H H6 2 0.1295 0.9529 0.7105 1.0
H H7 2 0.1295 0.2275 0.0309 1.0
H H8 2 0.2107 0.8874 0.8955 1.0
H H9 2 0.2368 0.6311 0.5414 1.0
H H10 2 0.2738 0.6346 0.1013 1.0
H H11 2 0.2875 0.9418 0.5893 1.0
H H12 2 0.3029 0.4925 0.8838 1.0
H H13 2 0.4014 0.8347 0.2715 1.0
H H14 2 0.4085 0.2209 0.1696 1.0
H H15 2 0.4375 0.7984 0.9543 1.0
C C16 2 0.0215 0.2150 0.9689 1.0
C C17 2 0.0528 0.9037 0.1326 1.0
C C18 2 0.0601 0.6854 0.0198 1.0
C C19 2 0.1346 0.4551 0.3962 1.0
C C20 2 0.1611 0.3835 0.2974 1.0
C C21 2 0.1641 0.3242 0.7348 1.0
C C22 2 0.1669 0.2414 0.6314 1.0
C C23 2 0.2104 0.9229 0.2236 1.0
C C24 2 0.2173 0.7036 0.1093 1.0
C C25 2 0.2253 0.9200 0.7358 1.0
C C26 2 0.2517 0.5801 0.4728 1.0
C C27 2 0.2722 0.8793 0.8446 1.0
C C28 2 0.2854 0.0468 0.3344 1.0
C C29 2 0.2926 0.8220 0.2104 1.0
C C30 2 0.3052 0.4386 0.8106 1.0
C C31 2 0.3104 0.2787 0.6050 1.0
C C32 2 0.3179 0.9126 0.6637 1.0
C C33 2 0.3276 0.1998 0.4998 1.0
C C34 2 0.3943 0.6326 0.4492 1.0
C C35 2 0.4072 0.8274 0.8798 1.0
C C36 2 0.4089 0.5520 0.3448 1.0
C C37 2 0.4439 0.4005 0.6844 1.0
C C38 2 0.4555 0.8623 0.7013 1.0
C C39 2 0.4700 0.2408 0.4768 1.0
C C40 2 0.4994 0.8169 0.8073 1.0
N N41 2 0.2126 0.0790 0.4105 1.0
N N42 2 0.2917 0.4284 0.2704 1.0
N N43 2 0.4425 0.4785 0.7892 1.0
N N44 2 0.4426 0.1404 0.3701 1.0
]
|
[0.335,0.259,0.342,0.511,0.561,0.394,0.373,0.355,0.243,0.51,0.428,0.47,0.409,0.228,0.62,0.184,0.208,0.501,0.26,0.358,1.0,0.944,0.899,0.821,0.786,0.786,0.715,0.711,0.652,0.651,0.646,0.597,0.588,0.563,0.523,0.503,0.445,0.436,0.43,0.385]
|
COD
|
2210487
|
C23H22ClN5O6
|
data_[H88C92N20Cl4O24]
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 [7.8440]
_cell_length_b [12.8870]
_cell_length_c [23.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C23N5ClO6]
_chemical_formula_sum '[H88 C92 N20 Cl4 O24]'
_cell_volume [2386.5620]
_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 0.0011 0.7478 0.6039 1.0
H H1 4 0.0260 0.7391 0.5075 1.0
H H2 4 0.0295 0.2248 0.0844 1.0
H H3 4 0.0404 0.1595 0.8133 1.0
H H4 4 0.1212 0.7074 0.2265 1.0
H H5 4 0.1218 0.6950 0.9196 1.0
H H6 4 0.1549 0.1215 0.3566 1.0
H H7 4 0.1618 0.0662 0.6594 1.0
H H8 4 0.1809 0.0469 0.7561 1.0
H H9 4 0.2043 0.0554 0.2329 1.0
H H10 4 0.2664 0.5273 0.0635 1.0
H H11 4 0.2834 0.5028 0.9137 1.0
H H12 4 0.2869 0.0252 0.9446 1.0
H H13 4 0.3020 0.5898 0.7968 1.0
H H14 4 0.3394 0.1404 0.2191 1.0
H H15 4 0.3524 0.0291 0.1928 1.0
H H16 4 0.3545 0.1514 0.0982 1.0
H H17 4 0.3859 0.6810 0.0753 1.0
H H18 4 0.4612 0.6148 0.7612 1.0
H H19 4 0.4718 0.6657 0.2092 1.0
H H20 4 0.4839 0.7199 0.9378 1.0
H H21 4 0.4862 0.5818 0.8249 1.0
C C22 4 0.0047 0.7054 0.9058 1.0
C C23 4 0.0088 0.1911 0.6572 1.0
C C24 4 0.0322 0.1675 0.7741 1.0
C C25 4 0.0357 0.2074 0.4767 1.0
C C26 4 0.0514 0.2023 0.4193 1.0
C C27 4 0.0641 0.7467 0.7495 1.0
C C28 4 0.0750 0.7427 0.3073 1.0
C C29 4 0.1043 0.1122 0.6821 1.0
C C30 4 0.1123 0.1323 0.5113 1.0
C C31 4 0.1159 0.1005 0.7401 1.0
C C32 4 0.1439 0.1240 0.3956 1.0
C C33 4 0.2043 0.0510 0.4883 1.0
C C34 4 0.2201 0.0496 0.4299 1.0
C C35 4 0.2757 0.5312 0.0245 1.0
C C36 4 0.3043 0.0772 0.0239 1.0
C C37 4 0.3221 0.0677 0.2257 1.0
C C38 4 0.3341 0.0767 0.9680 1.0
C C39 4 0.3738 0.1530 0.0597 1.0
C C40 4 0.4184 0.5717 0.7905 1.0
C C41 4 0.4349 0.1532 0.9457 1.0
C C42 4 0.4703 0.2296 0.0379 1.0
C C43 4 0.4732 0.5972 0.1970 1.0
C C44 4 0.4964 0.7353 0.5201 1.0
N N45 4 0.1968 0.5035 0.5469 1.0
N N46 4 0.3508 0.6085 0.0028 1.0
N N47 4 0.4073 0.6847 0.0400 1.0
N N48 4 0.4272 0.0350 0.2738 1.0
N N49 4 0.4679 0.1452 0.8863 1.0
Cl Cl50 4 0.2020 0.6444 0.3366 1.0
O O51 4 0.1039 0.1317 0.5690 1.0
O O52 4 0.1497 0.5735 0.5154 1.0
O O53 4 0.1587 0.0036 0.0963 1.0
O O54 4 0.3821 0.5775 0.1561 1.0
O O55 4 0.3960 0.0763 0.8587 1.0
O O56 4 0.4302 0.7037 0.6340 1.0
]
|
[0.3,0.296,0.265,0.31,0.172,0.251,0.288,0.213,0.083,0.297,0.523,0.286,0.167,0.296,0.43,0.237,0.619,0.358,0.535,0.46,1.0,0.468,0.463,0.416,0.32,0.297,0.282,0.238,0.211,0.208,0.173,0.167,0.148,0.135,0.132,0.131,0.114,0.111,0.11,0.106]
|
COD
|
2212825
|
C20H16N2O
|
data_[H64C80N8O4]
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 [11.7390]
_cell_length_b [12.1070]
_cell_length_c [12.5210]
_cell_angle_alpha [107.1990]
_cell_angle_beta [94.8090]
_cell_angle_gamma [107.5350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C20N2O]
_chemical_formula_sum '[H64 C80 N8 O4]'
_cell_volume [1591.4923]
_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 0.0098 0.4436 0.5861 1.0
H H1 2 0.0169 0.7589 0.9040 1.0
H H2 2 0.0178 0.7408 0.2104 1.0
H H3 2 0.0264 0.1428 0.3250 1.0
H H4 2 0.1094 0.0003 0.6180 1.0
H H5 2 0.1226 0.5991 0.1212 1.0
H H6 2 0.1294 0.4373 0.9721 1.0
H H7 2 0.1468 0.7218 0.5732 1.0
H H8 2 0.1485 0.7688 0.4084 1.0
H H9 2 0.1538 0.8857 0.1555 1.0
H H10 2 0.1576 0.3453 0.2332 1.0
H H11 2 0.1581 0.0863 0.2111 1.0
H H12 2 0.1604 0.5015 0.3918 1.0
H H13 2 0.1705 0.9763 0.8941 1.0
H H14 2 0.1706 0.1754 0.9422 1.0
H H15 2 0.1919 0.7117 0.8790 1.0
H H16 2 0.2082 0.2093 0.6461 1.0
H H17 2 0.2435 0.2895 0.4633 1.0
H H18 2 0.2831 0.8548 0.7377 1.0
H H19 2 0.2853 0.9505 0.4073 1.0
H H20 2 0.2967 0.7673 0.2109 1.0
H H21 2 0.3057 0.9267 0.9994 1.0
H H22 2 0.3108 0.4397 0.9146 1.0
H H23 2 0.3112 0.3276 0.0944 1.0
H H24 2 0.3715 0.5563 0.3185 1.0
H H25 2 0.4015 0.2424 0.3858 1.0
H H26 2 0.4060 0.6790 0.5056 1.0
H H27 2 0.4237 0.0830 0.5698 1.0
H H28 2 0.4475 0.2804 0.2013 1.0
H H29 2 0.4718 0.4928 0.7598 1.0
H H30 2 0.4760 0.8651 0.7659 1.0
H H31 2 0.4871 0.6019 0.0099 1.0
C C32 2 0.0126 0.5089 0.6495 1.0
C C33 2 0.0164 0.6966 0.8390 1.0
C C34 2 0.0192 0.8217 0.2336 1.0
C C35 2 0.0247 0.0618 0.3019 1.0
C C36 2 0.0567 0.0237 0.6641 1.0
C C37 2 0.0602 0.1444 0.6987 1.0
C C38 2 0.0881 0.3662 0.2424 1.0
C C39 2 0.0898 0.4593 0.3366 1.0
C C40 2 0.1003 0.9085 0.2009 1.0
C C41 2 0.1035 0.0284 0.2341 1.0
C C42 2 0.1197 0.5733 0.7289 1.0
C C43 2 0.1210 0.6677 0.8245 1.0
C C44 2 0.1960 0.6007 0.0978 1.0
C C45 2 0.2002 0.5038 0.0092 1.0
C C46 2 0.2027 0.7947 0.5726 1.0
C C47 2 0.2035 0.8228 0.4745 1.0
C C48 2 0.2261 0.0374 0.9564 1.0
C C49 2 0.2263 0.1564 0.9845 1.0
C C50 2 0.2357 0.5507 0.7072 1.0
C C51 2 0.2377 0.4240 0.6688 1.0
C C52 2 0.2848 0.8742 0.6712 1.0
C C53 2 0.2856 0.9309 0.4737 1.0
C C54 2 0.3006 0.7007 0.1526 1.0
C C55 2 0.3067 0.0073 0.0191 1.0
C C56 2 0.3083 0.5048 0.9754 1.0
C C57 2 0.3097 0.2468 0.0757 1.0
C C58 2 0.3212 0.3214 0.5076 1.0
C C59 2 0.3412 0.3970 0.6195 1.0
C C60 2 0.3682 0.0102 0.5711 1.0
C C61 2 0.3696 0.9826 0.6715 1.0
C C62 2 0.3892 0.0986 0.1119 1.0
C C63 2 0.3913 0.2187 0.1397 1.0
C C64 2 0.4107 0.7016 0.1207 1.0
C C65 2 0.4135 0.6025 0.0318 1.0
C C66 2 0.4157 0.2931 0.4612 1.0
C C67 2 0.4491 0.5868 0.3627 1.0
C C68 2 0.4570 0.4424 0.6842 1.0
C C69 2 0.4618 0.0696 0.7740 1.0
C C70 2 0.4698 0.6605 0.4741 1.0
C C71 2 0.4717 0.2008 0.8121 1.0
N N72 2 0.1461 0.2285 0.6642 1.0
N N73 2 0.1468 0.3431 0.6877 1.0
N N74 2 0.4650 0.9565 0.1616 1.0
N N75 2 0.4707 0.0724 0.1807 1.0
O O76 2 0.3283 0.6382 0.7213 1.0
O O77 2 0.3844 0.2298 0.7885 1.0
]
|
[0.256,0.205,0.221,0.214,0.303,0.213,0.21,0.281,0.237,0.251,0.288,0.262,0.279,0.309,0.26,0.315,0.316,0.334,0.26,0.287,1.0,0.722,0.579,0.579,0.536,0.513,0.409,0.385,0.353,0.327,0.317,0.312,0.309,0.284,0.279,0.23,0.204,0.181,0.18,0.177]
|
COD
|
2224142
|
C24H29HgI3N2OS
|
data_[Hg4H116C96S4I12N8O4]
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
S 2.5800 1.0000 0.8800
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 [P2_1/c]
_cell_length_a [12.0565]
_cell_length_b [13.7312]
_cell_length_c [18.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH29C24SI3N2O]
_chemical_formula_sum '[Hg4 H116 C96 S4 I12 N8 O4]'
_cell_volume [2975.0101]
_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 0.3884 0.0754 0.5419 1.0
H H1 4 0.0099 0.6731 0.9158 1.0
H H2 4 0.0470 0.5078 0.2005 1.0
H H3 4 0.0729 0.6902 0.0849 1.0
H H4 4 0.0752 0.1793 0.0016 1.0
H H5 4 0.0801 0.5218 0.8300 1.0
H H6 4 0.0898 0.0163 0.0715 1.0
H H7 4 0.1250 0.0316 0.9532 1.0
H H8 4 0.1442 0.2101 0.4239 1.0
H H9 4 0.1560 0.0869 0.8096 1.0
H H10 4 0.1614 0.5769 0.2999 1.0
H H11 4 0.1804 0.2031 0.6630 1.0
H H12 4 0.1870 0.5553 0.5619 1.0
H H13 4 0.1966 0.7084 0.9495 1.0
H H14 4 0.2039 0.2019 0.0315 1.0
H H15 4 0.2165 0.0421 0.1062 1.0
H H16 4 0.2223 0.0783 0.3078 1.0
H H17 4 0.2299 0.2107 0.9078 1.0
H H18 4 0.2478 0.6057 0.7811 1.0
H H19 4 0.2527 0.0540 0.9867 1.0
H H20 4 0.2632 0.6813 0.1323 1.0
H H21 4 0.2732 0.6658 0.3922 1.0
H H22 4 0.2938 0.2092 0.2532 1.0
H H23 4 0.3506 0.7177 0.7272 1.0
H H24 4 0.3877 0.5843 0.5861 0.615
H H25 4 0.4046 0.0133 0.1772 0.385
H H26 4 0.4083 0.6032 0.5659 0.385
H H27 4 0.4349 0.5088 0.7181 0.615
H H28 4 0.4433 0.0047 0.7311 0.615
H H29 4 0.4715 0.5568 0.3046 0.615
H H30 4 0.4789 0.5645 0.7278 0.385
H H31 4 0.4790 0.5150 0.5645 0.615
H H32 4 0.4795 0.6264 0.5457 0.615
H H33 4 0.4803 0.1431 0.9546 0.385
H H34 4 0.4855 0.5455 0.2661 0.385
H H35 4 0.4866 0.6750 0.6200 0.385
C C36 4 0.0119 0.6431 0.3025 1.0
C C37 4 0.0249 0.5045 0.7854 1.0
C C38 4 0.0332 0.2225 0.1627 1.0
C C39 4 0.0393 0.7241 0.8924 1.0
C C40 4 0.0465 0.7019 0.6554 1.0
C C41 4 0.0635 0.0867 0.2512 1.0
C C42 4 0.0855 0.1129 0.8116 1.0
C C43 4 0.0978 0.6412 0.7134 1.0
C C44 4 0.1077 0.7305 0.1237 1.0
C C45 4 0.1289 0.6259 0.3235 1.0
C C46 4 0.1503 0.7447 0.9125 1.0
C C47 4 0.1503 0.2452 0.1852 1.0
C C48 4 0.1505 0.1701 0.9918 1.0
C C49 4 0.1555 0.2205 0.9189 1.0
C C50 4 0.1665 0.0119 0.0648 1.0
C C51 4 0.1740 0.1136 0.2711 1.0
C C52 4 0.1762 0.0629 0.9943 1.0
C C53 4 0.1962 0.6798 0.3781 1.0
C C54 4 0.2127 0.6456 0.7422 1.0
C C55 4 0.2176 0.1929 0.2382 1.0
C C56 4 0.2195 0.7262 0.1519 1.0
C C57 4 0.2726 0.7128 0.7099 1.0
C C58 4 0.4652 0.5790 0.5812 0.615
C C59 4 0.4810 0.5050 0.7005 0.385
C C60 4 0.4850 0.6223 0.5855 0.385
C C61 4 0.4856 0.0034 0.7815 0.615
S S62 4 0.4386 0.0227 0.8686 0.385
S S63 4 0.4434 0.1017 0.8313 0.615
I I64 4 0.1696 0.0196 0.5178 1.0
I I65 4 0.4647 0.2371 0.6177 1.0
I I66 4 0.4734 0.0926 0.4048 1.0
N N67 4 0.0121 0.5856 0.7320 1.0
N N68 4 0.0684 0.1820 0.8578 1.0
O O69 4 0.3247 0.0570 0.8300 0.385
O O70 4 0.3266 0.0774 0.8422 0.615
]
|
[0.247,0.218,0.324,0.251,0.264,0.368,0.308,0.263,0.363,0.179,0.392,0.386,0.332,0.437,0.523,0.09,0.485,0.3,0.446,0.167,1.0,0.858,0.777,0.747,0.667,0.654,0.634,0.605,0.597,0.583,0.553,0.549,0.544,0.541,0.533,0.522,0.509,0.502,0.497,0.495]
|
COD
|
2229374
|
K4Nb7P4S40V
|
data_[K4Nb7.0V1P4S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.9696]
_cell_length_b [7.5229]
_cell_length_c [13.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K4Nb7V(PS10)4]
_chemical_formula_sum '[K4 Nb7.0 V1 P4 S40]'
_cell_volume [1300.0875]
_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 4 0.1169 0.5047 0.8010 1.0
Nb Nb1 4 0.1865 0.0717 0.5351 0.889
V V2 4 0.1865 0.0717 0.5351 0.111
Nb Nb3 4 0.0238 0.0529 0.0346 0.861
V V4 4 0.0238 0.0529 0.0346 0.139
P P5 4 0.1597 0.4003 0.1123 1.0
S S6 4 0.0305 0.3947 0.0233 1.0
S S7 4 0.0517 0.1333 0.6690 1.0
S S8 4 0.0559 0.1514 0.4082 1.0
S S9 4 0.1012 0.8946 0.3987 1.0
S S10 4 0.1098 0.8814 0.6656 1.0
S S11 4 0.1507 0.5831 0.2180 1.0
S S12 4 0.1669 0.1398 0.1658 1.0
S S13 4 0.1687 0.0559 0.9060 1.0
S S14 4 0.1736 0.8406 0.0001 1.0
S S15 4 0.2081 0.4118 0.5288 1.0
]
|
[0.587,0.587,0.612,0.612,0.148,0.148,0.152,0.451,0.451,0.669,0.669,0.606,0.606,0.618,0.618,0.486,0.486,0.166,0.166,0.517,1.0,0.994,0.914,0.897,0.82,0.813,0.654,0.61,0.595,0.567,0.564,0.522,0.52,0.448,0.431,0.428,0.422,0.413,0.411,0.409]
|
COD
|
2227968
|
C26H22N2O4
|
data_[H88C104N8O16]
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 [C2/c]
_cell_length_a [14.2996]
_cell_length_b [10.2811]
_cell_length_c [15.4306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C13NO2]
_chemical_formula_sum '[H88 C104 N8 O16]'
_cell_volume [2063.9050]
_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 0.0752 0.1246 0.0426 1.0
H H1 8 0.0900 0.0176 0.7944 1.0
H H2 8 0.0936 0.4600 0.9542 1.0
H H3 8 0.1079 0.4138 0.5838 1.0
H H4 8 0.1185 0.2415 0.1134 1.0
H H5 8 0.1305 0.2228 0.3178 1.0
H H6 8 0.1331 0.2385 0.0182 1.0
H H7 8 0.1425 0.7952 0.1606 1.0
H H8 8 0.1425 0.0911 0.4514 1.0
H H9 8 0.1672 0.0870 0.6123 1.0
H H10 8 0.2479 0.1244 0.8739 1.0
C C11 8 0.0935 0.1099 0.7971 1.0
C C12 8 0.0968 0.3817 0.7967 1.0
C C13 8 0.1041 0.4489 0.4533 1.0
C C14 8 0.1099 0.3742 0.5297 1.0
C C15 8 0.1110 0.4722 0.2945 1.0
C C16 8 0.1130 0.3933 0.3744 1.0
C C17 8 0.1249 0.7603 0.0291 1.0
C C18 8 0.1252 0.2582 0.3735 1.0
C C19 8 0.1302 0.1864 0.0686 1.0
C C20 8 0.1307 0.1826 0.4488 1.0
C C21 8 0.1847 0.1724 0.8427 1.0
C C22 8 0.1860 0.3098 0.8418 1.0
C C23 4 0.0000 0.1778 0.7500 1.0
C C24 4 0.0000 0.3170 0.7500 1.0
N N25 8 0.1310 0.8368 0.1044 1.0
O O26 8 0.1242 0.4262 0.2273 1.0
O O27 8 0.2256 0.8814 0.6160 1.0
]
|
[0.508,0.313,0.246,0.435,0.47,0.727,0.541,0.589,0.245,0.648,0.615,0.709,0.191,0.499,0.847,0.338,0.245,0.603,0.688,0.636,1.0,0.603,0.289,0.237,0.208,0.202,0.195,0.19,0.183,0.169,0.159,0.15,0.138,0.133,0.127,0.121,0.11,0.107,0.101,0.096]
|
COD
|
2214584
|
C28H30Cl4Hg2N6
|
data_[Hg2H30C28N6Cl4]
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
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9474]
_cell_length_b [9.0853]
_cell_length_c [10.2020]
_cell_angle_alpha [73.5970]
_cell_angle_beta [79.8070]
_cell_angle_gamma [79.6190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH15C14N3Cl2]
_chemical_formula_sum '[Hg2 H30 C28 N6 Cl4]'
_cell_volume [775.5255]
_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
[
Hg Hg0 2 0.0507 0.7901 0.5929 1.0
H H1 2 0.0126 0.2579 0.8850 1.0
H H2 2 0.0473 0.1372 0.7093 1.0
H H3 2 0.1528 0.5130 0.1299 1.0
H H4 2 0.1704 0.9361 0.9735 1.0
H H5 2 0.2544 0.0203 0.8308 1.0
H H6 2 0.2641 0.3967 0.3268 1.0
H H7 2 0.2761 0.4785 0.8105 1.0
H H8 2 0.2830 0.0526 0.9667 1.0
H H9 2 0.3198 0.9226 0.1747 1.0
H H10 2 0.3847 0.3553 0.4989 1.0
H H11 2 0.3871 0.3774 0.0072 1.0
H H12 2 0.3880 0.8489 0.7462 1.0
H H13 2 0.4304 0.8171 0.3712 1.0
H H14 2 0.4461 0.1677 0.2165 1.0
H H15 2 0.4622 0.6904 0.8344 1.0
C C16 2 0.0144 0.7676 0.2981 1.0
C C17 2 0.0369 0.6973 0.1926 1.0
C C18 2 0.1337 0.5597 0.2026 1.0
C C19 2 0.1761 0.5656 0.4248 1.0
C C20 2 0.2015 0.4915 0.3185 1.0
C C21 2 0.2638 0.9752 0.9270 1.0
C C22 2 0.3453 0.4021 0.5702 1.0
C C23 2 0.3575 0.3986 0.8127 1.0
C C24 2 0.4005 0.8419 0.1770 1.0
C C25 2 0.4084 0.3450 0.6964 1.0
C C26 2 0.4236 0.3374 0.9313 1.0
C C27 2 0.4530 0.7861 0.0598 1.0
C C28 2 0.4540 0.8010 0.8160 1.0
C C29 2 0.4672 0.7785 0.2946 1.0
N N30 2 0.0817 0.6988 0.4132 1.0
N N31 2 0.2356 0.5164 0.5504 1.0
N N32 2 0.3910 0.8483 0.9404 1.0
Cl Cl33 2 0.0013 0.7687 0.8306 1.0
Cl Cl34 2 0.2155 0.0226 0.4919 1.0
]
|
[0.345,0.161,0.332,0.441,0.286,0.269,0.29,0.417,0.153,0.493,0.228,0.408,0.113,0.517,0.495,0.345,0.206,0.337,0.526,0.141,1.0,0.985,0.927,0.89,0.879,0.835,0.818,0.733,0.728,0.708,0.697,0.695,0.686,0.678,0.66,0.633,0.63,0.623,0.623,0.615]
|
COD
|
2017669
|
C11H11N5O4
|
data_[H22C22N10O8]
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 [4.3625]
_cell_length_b [10.4461]
_cell_length_c [13.8556]
_cell_angle_alpha [78.5510]
_cell_angle_beta [86.8410]
_cell_angle_gamma [84.0510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C11N5O4]
_chemical_formula_sum '[H22 C22 N10 O8]'
_cell_volume [615.1319]
_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 0.0010 0.1830 0.1040 1.0
H H1 2 0.0400 0.3970 0.0800 1.0
H H2 2 0.0920 0.0940 0.2010 1.0
H H3 2 0.1981 0.4317 0.3160 1.0
H H4 2 0.2227 0.9691 0.5655 1.0
H H5 2 0.2440 0.4500 0.1495 1.0
H H6 2 0.2722 0.8035 0.4732 1.0
H H7 2 0.3082 0.4222 0.7271 1.0
H H8 2 0.4140 0.8900 0.0090 1.0
H H9 2 0.4367 0.3956 0.4698 1.0
H H10 2 0.4703 0.9381 0.7152 1.0
C C11 2 0.1896 0.2687 0.1913 1.0
C C12 2 0.2542 0.2346 0.7910 1.0
C C13 2 0.3150 0.3486 0.3406 1.0
C C14 2 0.3348 0.1310 0.8738 1.0
C C15 2 0.3422 0.2493 0.2865 1.0
C C16 2 0.3443 0.8869 0.5895 1.0
C C17 2 0.3644 0.7085 0.0745 1.0
C C18 2 0.3676 0.3549 0.7836 1.0
C C19 2 0.3727 0.7896 0.5357 1.0
C C20 2 0.4575 0.3275 0.4308 1.0
C C21 2 0.4880 0.8683 0.6778 1.0
N N22 2 0.0579 0.2176 0.7170 1.0
N N23 2 0.0940 0.1693 0.1619 1.0
N N24 2 0.1471 0.3866 0.1373 1.0
N N25 2 0.4511 0.6136 0.1537 1.0
N N26 2 0.4734 0.8292 0.0640 1.0
O O27 2 0.0080 0.6882 0.3499 1.0
O O28 2 0.0469 0.8881 0.2794 1.0
O O29 2 0.1899 0.6887 0.0131 1.0
O O30 2 0.2578 0.0191 0.8933 1.0
]
|
[0.289,0.294,0.331,0.193,0.306,0.435,0.637,0.534,0.357,0.49,0.367,0.383,0.473,0.482,0.289,0.398,0.428,0.325,0.533,0.257,1.0,0.375,0.289,0.282,0.172,0.155,0.114,0.105,0.099,0.096,0.095,0.086,0.076,0.074,0.072,0.071,0.068,0.067,0.064,0.063]
|
COD
|
2218974
|
C8H7N5O2
|
data_[H28C32N20O8]
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 [4.9642]
_cell_length_b [16.9820]
_cell_length_c [10.8040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8N5O2]
_chemical_formula_sum '[H28 C32 N20 O8]'
_cell_volume [894.9335]
_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 0.0240 0.1577 0.5211 1.0
H H1 4 0.0571 0.0650 0.9289 1.0
H H2 4 0.0824 0.5421 0.1281 1.0
H H3 4 0.3103 0.0713 0.0393 1.0
H H4 4 0.3551 0.0599 0.9006 1.0
H H5 4 0.4712 0.6984 0.2223 1.0
H H6 4 0.4927 0.1694 0.8089 1.0
C C7 4 0.1057 0.2271 0.9969 1.0
C C8 4 0.1202 0.1922 0.4784 1.0
C C9 4 0.2416 0.0841 0.9527 1.0
C C10 4 0.2449 0.1720 0.9358 1.0
C C11 4 0.2791 0.1634 0.3959 1.0
C C12 4 0.2914 0.0789 0.3715 1.0
C C13 4 0.3991 0.2036 0.8530 1.0
C C14 4 0.4202 0.2167 0.3331 1.0
N N15 4 0.0701 0.7036 0.4134 1.0
N N16 4 0.0809 0.0293 0.3636 1.0
N N17 4 0.1626 0.5438 0.8406 1.0
N N18 4 0.4204 0.5381 0.8340 1.0
N N19 4 0.4923 0.5381 0.1465 1.0
O O20 4 0.0896 0.6339 0.3892 1.0
O O21 4 0.1907 0.7456 0.8674 1.0
]
|
[0.233,0.232,0.265,0.233,0.197,0.5,0.331,0.286,0.375,0.214,0.586,0.238,0.322,0.789,0.488,0.987,0.219,0.359,0.469,0.69,1.0,0.247,0.204,0.166,0.166,0.102,0.081,0.081,0.071,0.063,0.055,0.055,0.046,0.046,0.044,0.043,0.04,0.039,0.039,0.037]
|
COD
|
2238121
|
C18H18O4
|
data_[H72C72O16]
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 [9.2920]
_cell_length_b [9.4480]
_cell_length_c [17.5470]
_cell_angle_alpha [84.0970]
_cell_angle_beta [84.0400]
_cell_angle_gamma [83.3150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C9O2]
_chemical_formula_sum '[H72 C72 O16]'
_cell_volume [1515.2858]
_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 0.0035 0.5419 0.3571 1.0
H H1 2 0.0042 0.2014 0.9275 1.0
H H2 2 0.0058 0.8510 0.5108 1.0
H H3 2 0.0114 0.8514 0.6464 1.0
H H4 2 0.0242 0.6358 0.1008 1.0
H H5 2 0.0444 0.4241 0.7265 1.0
H H6 2 0.0513 0.0267 0.2554 1.0
H H7 2 0.1092 0.8046 0.3910 1.0
H H8 2 0.1114 0.3084 0.9443 1.0
H H9 2 0.1262 0.1047 0.0273 1.0
H H10 2 0.1453 0.4726 0.5280 1.0
H H11 2 0.1483 0.4957 0.6614 1.0
H H12 2 0.1613 0.8083 0.2260 1.0
H H13 2 0.1903 0.2118 0.8132 1.0
H H14 2 0.2303 0.0791 0.7654 1.0
H H15 2 0.2332 0.4200 0.4055 1.0
H H16 2 0.2396 0.4467 0.0898 1.0
H H17 2 0.2557 0.7346 0.7131 1.0
H H18 2 0.2563 0.5718 0.9091 1.0
H H19 2 0.2659 0.0670 0.6060 1.0
H H20 2 0.2762 0.9101 0.2394 1.0
H H21 2 0.3060 0.3484 0.2896 1.0
H H22 2 0.3232 0.7785 0.1914 1.0
H H23 2 0.3498 0.1779 0.7759 1.0
H H24 2 0.3509 0.0157 0.4837 1.0
H H25 2 0.3799 0.7078 0.5987 1.0
H H26 2 0.3938 0.8882 0.9757 1.0
H H27 2 0.4007 0.0807 0.3497 1.0
H H28 2 0.4047 0.6841 0.0586 1.0
H H29 2 0.4329 0.3295 0.6540 1.0
H H30 2 0.4446 0.9495 0.7461 1.0
H H31 2 0.4589 0.3728 0.8972 1.0
H H32 2 0.4844 0.6565 0.4789 1.0
H H33 2 0.4855 0.2101 0.9262 1.0
H H34 2 0.4933 0.4091 0.7160 1.0
H H35 2 0.4970 0.5276 0.3703 1.0
C C36 2 0.0115 0.2970 0.9396 1.0
C C37 2 0.0291 0.0813 0.2101 1.0
C C38 2 0.0349 0.7616 0.9257 1.0
C C39 2 0.0740 0.1273 0.0734 1.0
C C40 2 0.0775 0.4283 0.6727 1.0
C C41 2 0.0806 0.8060 0.7874 1.0
C C42 2 0.1020 0.8108 0.5050 1.0
C C43 2 0.1053 0.0493 0.1417 1.0
C C44 2 0.1066 0.8078 0.6454 1.0
C C45 2 0.1150 0.7249 0.8562 1.0
C C46 2 0.1603 0.7773 0.7129 1.0
C C47 2 0.1635 0.7828 0.4331 1.0
C C48 2 0.1793 0.7808 0.5696 1.0
C C49 2 0.1858 0.3803 0.5192 1.0
C C50 2 0.1936 0.2736 0.5797 1.0
C C51 2 0.2296 0.6049 0.8602 1.0
C C52 2 0.2388 0.3479 0.4457 1.0
C C53 2 0.2461 0.8518 0.2036 1.0
C C54 2 0.2576 0.1382 0.5655 1.0
C C55 2 0.2627 0.4111 0.1389 1.0
C C56 2 0.2649 0.1367 0.8001 1.0
C C57 2 0.3000 0.2119 0.4298 1.0
C C58 2 0.3061 0.7222 0.4228 1.0
C C59 2 0.3091 0.1078 0.4921 1.0
C C60 2 0.3239 0.7252 0.5571 1.0
C C61 2 0.3540 0.2567 0.2877 1.0
C C62 2 0.3571 0.1739 0.3529 1.0
C C63 2 0.3793 0.2931 0.1432 1.0
C C64 2 0.3876 0.6949 0.4852 1.0
C C65 2 0.4057 0.9377 0.8608 1.0
C C66 2 0.4200 0.2160 0.2123 1.0
C C67 2 0.4410 0.8622 0.9291 1.0
C C68 2 0.4531 0.2517 0.0729 1.0
C C69 2 0.4722 0.8984 0.7914 1.0
C C70 2 0.4924 0.6142 0.3364 1.0
C C71 2 0.4947 0.3057 0.9376 1.0
O O72 2 0.0725 0.6778 0.9900 1.0
O O73 2 0.1416 0.2909 0.6539 1.0
O O74 2 0.1938 0.4673 0.1910 1.0
O O75 2 0.2124 0.9388 0.1348 1.0
O O76 2 0.2934 0.5440 0.8075 1.0
O O77 2 0.3009 0.0498 0.8683 1.0
O O78 2 0.3555 0.6926 0.3495 1.0
O O79 2 0.4129 0.3330 0.0084 1.0
]
|
[0.283,0.217,0.211,0.249,0.262,0.509,0.505,0.252,0.477,0.296,0.582,0.243,0.492,0.292,0.287,0.242,0.147,0.223,0.17,0.852,1.0,0.171,0.149,0.134,0.089,0.089,0.078,0.076,0.074,0.072,0.07,0.069,0.068,0.064,0.059,0.053,0.052,0.051,0.05,0.049]
|
COD
|
2204919
|
C10H16N4O4S2Zn
|
data_[Zn4H64C40S8N16O16]
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 [15.5630]
_cell_length_b [7.2595]
_cell_length_c [15.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16C10S2(NO)4]
_chemical_formula_sum '[Zn4 H64 C40 S8 N16 O16]'
_cell_volume [1599.2355]
_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 0.2492 0.0517 0.2856 1.0
H H1 4 0.0104 0.0034 0.2910 1.0
H H2 4 0.0143 0.7077 0.1953 1.0
H H3 4 0.0939 0.5597 0.2338 1.0
H H4 4 0.1740 0.2090 0.3730 1.0
H H5 4 0.1946 0.6135 0.8874 1.0
H H6 4 0.1979 0.5443 0.1928 1.0
H H7 4 0.2218 0.0958 0.6283 1.0
H H8 4 0.2218 0.6163 0.1092 1.0
H H9 4 0.2374 0.1586 0.8527 1.0
H H10 4 0.2546 0.7340 0.8722 1.0
H H11 4 0.3163 0.5378 0.5535 1.0
H H12 4 0.3288 0.1760 0.0497 1.0
H H13 4 0.3867 0.6952 0.2932 1.0
H H14 4 0.3880 0.0662 0.1416 1.0
H H15 4 0.4049 0.0062 0.7679 1.0
H H16 4 0.4831 0.6439 0.2896 1.0
C C17 4 0.0182 0.5376 0.0929 1.0
C C18 4 0.0300 0.5810 0.1915 1.0
C C19 4 0.0911 0.5098 0.0653 1.0
C C20 4 0.1440 0.5063 0.5720 1.0
C C21 4 0.1921 0.5195 0.1296 1.0
C C22 4 0.3604 0.0619 0.0738 1.0
C C23 4 0.4330 0.6002 0.3055 1.0
C C24 4 0.4349 0.0328 0.0378 1.0
C C25 4 0.4621 0.0794 0.3690 1.0
C C26 4 0.4703 0.5500 0.4070 1.0
S S27 4 0.0995 0.5465 0.4603 1.0
S S28 4 0.4259 0.5667 0.0721 1.0
N N29 4 0.0714 0.0272 0.4728 1.0
N N30 4 0.1779 0.0203 0.1522 1.0
N N31 4 0.3821 0.0880 0.3248 1.0
N N32 4 0.4079 0.5168 0.4461 1.0
O O33 4 0.1418 0.0497 0.4477 1.0
O O34 4 0.1997 0.2438 0.8374 1.0
O O35 4 0.2192 0.6543 0.8532 1.0
O O36 4 0.3177 0.5355 0.3927 1.0
]
|
[0.139,0.577,0.403,0.611,0.178,0.309,0.572,0.36,0.577,0.306,0.314,0.721,0.306,0.879,0.442,0.728,0.776,0.429,0.5,0.429,1.0,0.26,0.238,0.222,0.215,0.207,0.195,0.188,0.187,0.184,0.166,0.149,0.149,0.148,0.143,0.142,0.138,0.136,0.133,0.128]
|
COD
|
2235242
|
C24H30O5
|
data_[H60C48O10]
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]
_cell_length_a [10.7628]
_cell_length_b [6.6016]
_cell_length_c [14.6376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H30C24O5]
_chemical_formula_sum '[H60 C48 O10]'
_cell_volume [1037.2014]
_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 0.0470 0.7026 0.4263 1.0
H H1 2 0.0629 0.3130 0.1006 1.0
H H2 2 0.0702 0.4308 0.1940 1.0
H H3 2 0.0730 0.9223 0.9944 1.0
H H4 2 0.0970 0.8979 0.4798 1.0
H H5 2 0.1002 0.8837 0.6965 1.0
H H6 2 0.1044 0.6205 0.8493 1.0
H H7 2 0.1110 0.0086 0.1771 1.0
H H8 2 0.1241 0.7982 0.2951 1.0
H H9 2 0.1314 0.4341 0.5938 1.0
H H10 2 0.1357 0.5849 0.9996 1.0
H H11 2 0.1439 0.4028 0.3492 1.0
H H12 2 0.1649 0.2522 0.4317 1.0
H H13 2 0.1782 0.6905 0.0927 1.0
H H14 2 0.1841 0.1534 0.7945 1.0
H H15 2 0.2106 0.9938 0.0175 1.0
H H16 2 0.2166 0.1670 0.2021 1.0
H H17 2 0.2648 0.2699 0.3595 1.0
H H18 2 0.2679 0.5584 0.7298 1.0
H H19 2 0.2684 0.7097 0.6473 1.0
H H20 2 0.3054 0.9201 0.5001 1.0
H H21 2 0.3058 0.5313 0.8821 1.0
H H22 2 0.3214 0.7898 0.2383 1.0
H H23 2 0.3367 0.9709 0.7430 1.0
H H24 2 0.3400 0.4897 0.0378 1.0
H H25 2 0.4078 0.9754 0.9658 1.0
H H26 2 0.4271 0.7871 0.7620 1.0
H H27 2 0.4397 0.6135 0.9099 1.0
H H28 2 0.4704 0.7112 0.0852 1.0
H H29 2 0.4904 0.3641 0.4761 1.0
C C30 2 0.0279 0.6028 0.6735 1.0
C C31 2 0.0483 0.3023 0.1650 1.0
C C32 2 0.0524 0.4602 0.6129 1.0
C C33 2 0.0631 0.8465 0.4210 1.0
C C34 2 0.0893 0.7573 0.8250 1.0
C C35 2 0.1110 0.1065 0.3110 1.0
C C36 2 0.1166 0.7489 0.7228 1.0
C C37 2 0.1299 0.1349 0.2091 1.0
C C38 2 0.1499 0.8905 0.3453 1.0
C C39 2 0.1572 0.1166 0.8511 1.0
C C40 2 0.1594 0.8911 0.9858 1.0
C C41 2 0.1773 0.2733 0.3682 1.0
C C42 2 0.1798 0.9001 0.8828 1.0
C C43 2 0.1910 0.6866 0.0278 1.0
C C44 2 0.2526 0.6979 0.7115 1.0
C C45 2 0.2876 0.8558 0.3654 1.0
C C46 2 0.3174 0.8405 0.8688 1.0
C C47 2 0.3250 0.6280 0.0153 1.0
C C48 2 0.3428 0.8346 0.7677 1.0
C C49 2 0.3499 0.8797 0.4511 1.0
C C50 2 0.3517 0.6385 0.9149 1.0
C C51 2 0.3594 0.8021 0.2971 1.0
C C52 2 0.4532 0.2853 0.6046 1.0
C C53 2 0.4722 0.8462 0.4652 1.0
O O54 2 0.1076 0.2425 0.8935 1.0
O O55 2 0.3426 0.2486 0.5959 1.0
O O56 2 0.3968 0.9967 0.9106 1.0
O O57 2 0.4042 0.7669 0.0695 1.0
O O58 2 0.4844 0.7651 0.3098 1.0
]
|
[0.168,0.183,0.175,0.229,0.216,0.438,0.618,0.506,0.808,0.623,0.544,0.314,0.323,0.314,0.32,0.308,0.626,0.271,0.318,0.33,1.0,0.964,0.682,0.542,0.541,0.509,0.445,0.322,0.319,0.277,0.225,0.207,0.204,0.203,0.203,0.196,0.195,0.192,0.192,0.19]
|
COD
|
2201408
|
C10H8ClNO3
|
data_[H32C40N4Cl4O12]
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 [7.3060]
_cell_length_b [11.7650]
_cell_length_c [12.8280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10NClO3]
_chemical_formula_sum '[H32 C40 N4 Cl4 O12]'
_cell_volume [990.2785]
_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 0.2056 0.0970 0.7381 1.0
H H1 4 0.2171 0.2092 0.2159 1.0
H H2 4 0.2189 0.7272 0.4044 1.0
H H3 4 0.2231 0.6375 0.0134 1.0
H H4 4 0.2408 0.5559 0.3545 1.0
H H5 4 0.2711 0.6453 0.6834 1.0
H H6 4 0.3009 0.1447 0.0684 1.0
H H7 4 0.3028 0.1614 0.5420 1.0
C C8 4 0.2257 0.1452 0.7996 1.0
C C9 4 0.2300 0.7058 0.4767 1.0
C C10 4 0.2310 0.2389 0.2861 1.0
C C11 4 0.2340 0.7091 0.0464 1.0
C C12 4 0.2406 0.5830 0.4987 1.0
C C13 4 0.2505 0.1001 0.9057 1.0
C C14 4 0.2525 0.7064 0.1668 1.0
C C15 4 0.2566 0.1669 0.3758 1.0
C C16 4 0.2815 0.1737 0.9968 1.0
C C17 4 0.2834 0.2104 0.4811 1.0
N N18 4 0.2435 0.5190 0.4130 1.0
Cl Cl19 4 0.2621 0.0218 0.3558 1.0
O O20 4 0.2460 0.5410 0.5885 1.0
O O21 4 0.2541 0.6158 0.2104 1.0
O O22 4 0.2716 0.6993 0.7239 1.0
]
|
[0.273,0.56,0.323,0.38,0.188,0.458,0.216,0.266,0.445,0.582,0.531,0.488,0.375,0.484,0.431,0.216,0.288,0.345,0.572,0.264,1.0,0.127,0.124,0.122,0.122,0.059,0.057,0.05,0.044,0.042,0.039,0.037,0.036,0.035,0.032,0.032,0.028,0.028,0.028,0.027]
|
COD
|
2225779
|
C12H12N6O8
|
data_[H48C48N24O32]
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 [8.9442]
_cell_length_b [6.2793]
_cell_length_c [27.0354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N3O4]
_chemical_formula_sum '[H48 C48 N24 O32]'
_cell_volume [1513.7771]
_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 0.0435 0.7389 0.3112 1.0
H H1 4 0.0799 0.2454 0.5177 1.0
H H2 4 0.0880 0.1268 0.9668 1.0
H H3 4 0.0891 0.1184 0.4667 1.0
H H4 4 0.1948 0.7358 0.5421 1.0
H H5 4 0.1970 0.6366 0.0934 1.0
H H6 4 0.2004 0.6086 0.5935 1.0
H H7 4 0.2044 0.2490 0.3191 1.0
H H8 4 0.3568 0.2445 0.7975 1.0
H H9 4 0.4259 0.7370 0.6523 1.0
H H10 4 0.4348 0.7479 0.5068 1.0
H H11 4 0.4510 0.7412 0.8891 1.0
C C12 4 0.1223 0.2460 0.4854 1.0
C C13 4 0.1498 0.7451 0.3118 1.0
C C14 4 0.2202 0.7494 0.7687 1.0
C C15 4 0.2340 0.7369 0.5770 1.0
C C16 4 0.2382 0.7487 0.3566 1.0
C C17 4 0.3598 0.2499 0.9522 1.0
C C18 4 0.3698 0.2462 0.8687 1.0
C C19 4 0.3819 0.7439 0.7658 1.0
C C20 4 0.3930 0.7439 0.8581 1.0
C C21 4 0.4012 0.7414 0.5799 1.0
C C22 4 0.4628 0.7406 0.8144 1.0
C C23 4 0.4825 0.7466 0.5395 1.0
N N24 4 0.1224 0.7491 0.7230 1.0
N N25 4 0.1652 0.7468 0.4026 1.0
N N26 4 0.2866 0.2494 0.4079 1.0
N N27 4 0.3029 0.2474 0.8234 1.0
N N28 4 0.3736 0.2308 0.6803 1.0
N N29 4 0.4768 0.7409 0.6258 1.0
O O30 4 0.0068 0.1890 0.7751 0.132
O O31 4 0.0284 0.7438 0.4003 1.0
O O32 4 0.1691 0.6950 0.1843 0.132
O O33 4 0.2436 0.7482 0.4420 1.0
O O34 4 0.2837 0.2474 0.4925 1.0
O O35 4 0.3023 0.2197 0.7168 1.0
O O36 4 0.3123 0.2324 0.6380 1.0
O O37 4 0.4423 0.7466 0.7255 1.0
O O38 4 0.0031 0.1699 0.2756 0.868
O O39 4 0.1642 0.6630 0.6861 0.868
]
|
[0.449,0.664,0.299,0.512,0.574,0.247,0.574,0.335,0.866,0.634,0.749,0.247,0.926,0.272,0.694,0.732,0.316,0.885,0.501,0.945,1.0,0.964,0.638,0.599,0.468,0.385,0.351,0.333,0.329,0.304,0.294,0.253,0.212,0.209,0.203,0.17,0.167,0.167,0.162,0.152]
|
COD
|
2213029
|
C13H12ClNO4
|
data_[H48C52N4Cl4O16]
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 [9.6954]
_cell_length_b [11.0961]
_cell_length_c [13.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13NClO4]
_chemical_formula_sum '[H48 C52 N4 Cl4 O16]'
_cell_volume [1251.3764]
_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 0.0650 0.7458 0.7315 1.0
H H1 4 0.0831 0.1353 0.4291 1.0
H H2 4 0.0845 0.0772 0.2254 1.0
H H3 4 0.2451 0.5086 0.2843 1.0
H H4 4 0.2537 0.5640 0.9752 1.0
H H5 4 0.2984 0.0088 0.2427 1.0
H H6 4 0.3234 0.5733 0.2198 1.0
H H7 4 0.3591 0.2367 0.4600 1.0
H H8 4 0.3890 0.0509 0.7804 1.0
H H9 4 0.3969 0.7477 0.0831 1.0
H H10 4 0.4797 0.1414 0.3788 1.0
H H11 4 0.4900 0.1623 0.0062 1.0
C C12 4 0.0289 0.2024 0.4338 1.0
C C13 4 0.0361 0.2346 0.5367 1.0
C C14 4 0.0610 0.7272 0.6619 1.0
C C15 4 0.1353 0.6109 0.5480 1.0
C C16 4 0.1417 0.1732 0.6484 1.0
C C17 4 0.1454 0.6296 0.6554 1.0
C C18 4 0.2310 0.5460 0.7575 1.0
C C19 4 0.2956 0.0034 0.7383 1.0
C C20 4 0.3253 0.6107 0.9646 1.0
C C21 4 0.3304 0.6143 0.8665 1.0
C C22 4 0.4462 0.6892 0.0563 1.0
C C23 4 0.4565 0.6969 0.8790 1.0
C C24 4 0.4717 0.2486 0.0019 1.0
N N25 4 0.0464 0.6730 0.4539 1.0
Cl Cl26 4 0.2452 0.0038 0.0307 1.0
O O27 4 0.1186 0.0227 0.2730 1.0
O O28 4 0.1794 0.2178 0.7401 1.0
O O29 4 0.1888 0.0656 0.6331 1.0
O O30 4 0.4955 0.7177 0.8069 1.0
]
|
[0.294,0.272,0.211,0.264,0.358,0.27,0.197,0.367,0.501,0.341,0.277,0.281,0.41,0.356,0.558,0.584,0.351,0.264,0.331,0.393,1.0,0.509,0.481,0.317,0.291,0.265,0.258,0.25,0.234,0.219,0.209,0.187,0.178,0.167,0.162,0.145,0.141,0.14,0.139,0.137]
|
COD
|
2229325
|
C28H37NO3
|
data_[H148C112N4O12]
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 [7.7780]
_cell_length_b [31.4570]
_cell_length_c [9.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H37C28NO3]
_chemical_formula_sum '[H148 C112 N4 O12]'
_cell_volume [2435.9599]
_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 0.0020 0.0769 0.3920 1.0
H H1 8 0.0433 0.0139 0.8747 1.0
H H2 8 0.0487 0.5775 0.2288 1.0
H H3 8 0.0787 0.1891 0.0544 1.0
H H4 8 0.0792 0.2044 0.3199 1.0
H H5 8 0.0835 0.1857 0.5432 1.0
H H6 8 0.1013 0.0022 0.4055 1.0
H H7 8 0.1283 0.1118 0.3382 1.0
H H8 8 0.1462 0.5623 0.8434 1.0
H H9 8 0.1517 0.0935 0.4835 1.0
H H10 8 0.1846 0.0296 0.7729 1.0
H H11 8 0.1936 0.6411 0.2489 1.0
H H12 8 0.2082 0.0477 0.2447 1.0
H H13 8 0.2235 0.1260 0.0753 1.0
H H14 8 0.2239 0.7136 0.2031 1.0
H H15 8 0.2372 0.6857 0.8464 1.0
H H16 8 0.2413 0.0175 0.5075 1.0
H H17 4 0.0090 0.2500 0.8730 1.0
H H18 4 0.1109 0.7500 0.8333 1.0
H H19 4 0.2429 0.7500 0.7145 1.0
C C20 8 0.0237 0.5998 0.1706 1.0
C C21 8 0.0509 0.1667 0.9980 1.0
C C22 8 0.0781 0.6718 0.0971 1.0
C C23 8 0.0999 0.0950 0.9270 1.0
C C24 8 0.1108 0.6381 0.1821 1.0
C C25 8 0.1187 0.0868 0.3930 1.0
C C26 8 0.1382 0.1288 0.0105 1.0
C C27 8 0.1529 0.2105 0.5188 1.0
C C28 8 0.1622 0.0228 0.8663 1.0
C C29 8 0.1848 0.7116 0.1097 1.0
C C30 8 0.1870 0.2094 0.3662 1.0
C C31 8 0.2190 0.0121 0.4132 1.0
C C32 8 0.2355 0.0526 0.3385 1.0
C C33 4 0.0504 0.2500 0.5466 1.0
C C34 4 0.2325 0.7500 0.8116 1.0
N N35 4 0.0856 0.7500 0.0803 1.0
O O36 8 0.1939 0.0588 0.9484 1.0
O O37 4 0.0979 0.7500 0.4174 1.0
]
|
[0.062,0.141,0.244,0.395,0.479,0.13,0.326,0.172,0.136,0.423,0.331,0.186,0.256,0.615,0.28,0.515,0.163,0.254,0.125,0.426,1.0,0.682,0.661,0.604,0.536,0.503,0.47,0.436,0.409,0.407,0.403,0.376,0.352,0.31,0.3,0.289,0.266,0.244,0.232,0.232]
|
COD
|
2212784
|
C6H6Br2O3
|
data_[H48C48Br16O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1460]
_cell_length_b [4.4189]
_cell_length_c [17.2594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C6Br2O3]
_chemical_formula_sum '[H48 C48 Br16 O24]'
_cell_volume [1743.9706]
_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 0.0324 0.4615 0.8531 1.0
H H1 8 0.0342 0.2408 0.9752 1.0
H H2 8 0.0550 0.4841 0.2445 1.0
H H3 8 0.0590 0.4039 0.6630 1.0
H H4 8 0.0678 0.0903 0.1386 1.0
H H5 8 0.2090 0.1908 0.5273 1.0
C C6 8 0.0693 0.1540 0.9853 1.0
C C7 8 0.0907 0.2180 0.9273 1.0
C C8 8 0.0986 0.0336 0.5568 1.0
C C9 8 0.1439 0.0810 0.9436 1.0
C C10 8 0.1518 0.1602 0.5724 1.0
C C11 8 0.1737 0.1038 0.5164 1.0
Br Br12 8 0.1744 0.1605 0.8666 1.0
Br Br13 8 0.1935 0.4128 0.6730 1.0
O O14 8 0.0507 0.4284 0.1892 1.0
O O15 8 0.0628 0.3990 0.8559 1.0
O O16 8 0.0755 0.9197 0.1123 1.0
]
|
[0.242,0.702,0.986,0.262,0.59,0.704,0.842,0.396,0.462,0.258,0.363,0.315,0.741,0.514,0.55,0.414,0.273,0.778,0.706,0.81,1.0,0.791,0.76,0.753,0.512,0.498,0.458,0.454,0.399,0.362,0.314,0.307,0.29,0.289,0.283,0.235,0.223,0.2,0.196,0.171]
|
COD
|
2221351
|
C7H10O3
|
data_[H80C56O24]
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 [Pbca]
_cell_length_a [5.3232]
_cell_length_b [12.2981]
_cell_length_c [20.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C7O3]
_chemical_formula_sum '[H80 C56 O24]'
_cell_volume [1362.6460]
_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 0.0087 0.2460 0.4167 1.0
H H1 8 0.0150 0.0037 0.0659 1.0
H H2 8 0.1138 0.0786 0.1625 1.0
H H3 8 0.1238 0.1858 0.0508 1.0
H H4 8 0.1307 0.6088 0.6814 1.0
H H5 8 0.1310 0.7360 0.3061 1.0
H H6 8 0.1505 0.1407 0.4449 1.0
H H7 8 0.1990 0.0415 0.7306 1.0
H H8 8 0.2016 0.0371 0.5530 1.0
H H9 8 0.2095 0.6268 0.9964 1.0
C C10 8 0.0003 0.6660 0.0786 1.0
C C11 8 0.0077 0.6345 0.8318 1.0
C C12 8 0.0186 0.6113 0.1436 1.0
C C13 8 0.1948 0.0212 0.0722 1.0
C C14 8 0.2148 0.0644 0.6852 1.0
C C15 8 0.2397 0.6327 0.0432 1.0
C C16 8 0.2439 0.5361 0.1437 1.0
O O17 8 0.0060 0.7260 0.7978 1.0
O O18 8 0.1223 0.1258 0.3112 1.0
O O19 8 0.1688 0.6108 0.8702 1.0
]
|
[0.383,0.189,0.409,0.322,0.247,0.309,0.285,0.668,0.594,0.435,0.263,0.386,0.337,0.343,0.287,0.278,0.214,0.094,0.25,0.5,1.0,0.998,0.951,0.873,0.599,0.505,0.488,0.435,0.382,0.381,0.371,0.363,0.358,0.356,0.356,0.323,0.3,0.3,0.277,0.27]
|
COD
|
2201195
|
C631H45O9P3Ru3
|
data_[P12H180Ru12C252O36]
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
Ru 2.2000 1.3000 0.6610
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 [14.1740]
_cell_length_b [21.6400]
_cell_length_c [22.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH15Ru(C7O)3]
_chemical_formula_sum '[P12 H180 Ru12 C252 O36]'
_cell_volume [5588.8978]
_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
[
P P0 4 0.0190 0.2364 0.0839 1.0
P P1 4 0.2061 0.0208 0.7903 1.0
P P2 4 0.4581 0.1052 0.6518 1.0
H H3 4 0.0038 0.5894 0.7536 1.0
H H4 4 0.0060 0.7046 0.1640 1.0
H H5 4 0.0572 0.5690 0.1790 1.0
H H6 4 0.0623 0.1202 0.0302 1.0
H H7 4 0.0654 0.1688 0.2038 1.0
H H8 4 0.0662 0.6516 0.6390 1.0
H H9 4 0.0701 0.0248 0.8509 1.0
H H10 4 0.1136 0.0471 0.9651 1.0
H H11 4 0.1214 0.0695 0.2507 1.0
H H12 4 0.1229 0.0205 0.0796 1.0
H H13 4 0.1374 0.6782 0.9121 1.0
Ru Ru14 4 0.1415 0.1909 0.6743 1.0
H H15 4 0.1431 0.0796 0.4126 1.0
H H16 4 0.1473 0.2341 0.9272 1.0
H H17 4 0.1515 0.7061 0.0557 1.0
H H18 4 0.1536 0.6742 0.1547 1.0
H H19 4 0.1537 0.5045 0.6893 1.0
H H20 4 0.1552 0.6803 0.7599 1.0
H H21 4 0.1556 0.2054 0.0290 1.0
H H22 4 0.1658 0.5891 0.3430 1.0
H H23 4 0.1709 0.6486 0.4908 1.0
H H24 4 0.1777 0.6097 0.6050 1.0
H H25 4 0.2029 0.5780 0.8449 1.0
H H26 4 0.2221 0.6922 0.3573 1.0
H H27 4 0.2671 0.5888 0.0470 1.0
H H28 4 0.2734 0.0057 0.4244 1.0
H H29 4 0.2903 0.0177 0.5530 1.0
Ru Ru30 4 0.2914 0.0879 0.7538 1.0
H H31 4 0.2982 0.2001 0.4145 1.0
H H32 4 0.3043 0.0744 0.0621 1.0
H H33 4 0.3194 0.1868 0.5247 1.0
Ru Ru34 4 0.3344 0.1632 0.6677 1.0
H H35 4 0.3361 0.6776 0.9622 1.0
H H36 4 0.3514 0.7234 0.3326 1.0
H H37 4 0.3535 0.6594 0.8500 1.0
H H38 4 0.3561 0.5513 0.2667 1.0
H H39 4 0.3697 0.6488 0.5383 1.0
H H40 4 0.3755 0.5904 0.6918 1.0
H H41 4 0.3955 0.5001 0.7511 1.0
H H42 4 0.3989 0.1377 0.3863 1.0
H H43 4 0.4055 0.0541 0.9302 1.0
H H44 4 0.4107 0.6516 0.1413 1.0
H H45 4 0.4170 0.6544 0.2855 1.0
H H46 4 0.4212 0.1066 0.2572 1.0
H H47 4 0.4506 0.5480 0.9202 1.0
H H48 4 0.4512 0.0746 0.0453 1.0
H H49 4 0.4514 0.7368 0.5265 1.0
H H50 4 0.4746 0.5609 0.0306 1.0
C C51 4 0.0028 0.2467 0.9982 1.0
C C52 4 0.0038 0.7171 0.1229 1.0
C C53 4 0.0044 0.5391 0.1747 1.0
C C54 4 0.0314 0.5546 0.7853 1.0
C C55 4 0.0406 0.1234 0.6098 1.0
C C56 4 0.0476 0.0106 0.7235 1.0
C C57 4 0.0599 0.1555 0.1125 1.0
C C58 4 0.0756 0.1106 0.0756 1.0
C C59 4 0.0772 0.1388 0.1781 1.0
C C60 4 0.0781 0.2001 0.7270 1.0
C C61 4 0.0873 0.2469 0.9314 1.0
C C62 4 0.0893 0.7177 0.0582 1.0
C C63 4 0.0913 0.6993 0.1175 1.0
C C64 4 0.0917 0.2294 0.9915 1.0
C C65 4 0.1108 0.0799 0.2063 1.0
C C66 4 0.1111 0.0510 0.1050 1.0
C C67 4 0.1147 0.0453 0.3801 1.0
C C68 4 0.1290 0.0360 0.1697 1.0
C C69 4 0.1337 0.7355 0.4470 1.0
C C70 4 0.1476 0.6450 0.6747 1.0
C C71 4 0.1480 0.0354 0.8904 1.0
C C72 4 0.1498 0.5479 0.8399 1.0
C C73 4 0.1734 0.0487 0.9581 1.0
C C74 4 0.1844 0.7133 0.9385 1.0
C C75 4 0.1918 0.0016 0.3871 1.0
C C76 4 0.1997 0.1333 0.5742 1.0
C C77 4 0.2001 0.6609 0.7465 1.0
C C78 4 0.2040 0.6840 0.4847 1.0
C C79 4 0.2134 0.6195 0.6550 1.0
C C80 4 0.2166 0.6021 0.3310 1.0
C C81 4 0.2198 0.0355 0.6676 1.0
C C82 4 0.2328 0.0372 0.8786 1.0
C C83 4 0.2508 0.6631 0.3401 1.0
C C84 4 0.2567 0.5594 0.3043 1.0
C C85 4 0.2605 0.2478 0.2312 1.0
C C86 4 0.2864 0.0643 0.0156 1.0
C C87 4 0.3022 0.7129 0.9679 1.0
C C88 4 0.3186 0.6490 0.8003 1.0
C C89 4 0.3225 0.6842 0.5135 1.0
C C90 4 0.3261 0.6816 0.3244 1.0
C C91 4 0.3266 0.1494 0.8250 1.0
C C92 4 0.3302 0.5796 0.2864 1.0
C C93 4 0.3313 0.6079 0.7068 1.0
C C94 4 0.3360 0.5708 0.0884 1.0
C C95 4 0.3457 0.0524 0.9372 1.0
C C96 4 0.3489 0.1689 0.4480 1.0
C C97 4 0.3498 0.5074 0.0919 1.0
C C98 4 0.3549 0.2393 0.6365 1.0
C C99 4 0.3618 0.1611 0.5140 1.0
C C100 4 0.3658 0.6408 0.2970 1.0
C C101 4 0.3703 0.7361 0.5056 1.0
C C102 4 0.3729 0.0652 0.0054 1.0
C C103 4 0.3857 0.6215 0.7804 1.0
C C104 4 0.4085 0.1322 0.4313 1.0
C C105 4 0.4206 0.6080 0.1440 1.0
C C106 4 0.4361 0.1160 0.5637 1.0
C C107 4 0.4414 0.0529 0.8139 1.0
C C108 4 0.4496 0.0200 0.6517 1.0
C C109 4 0.4580 0.1865 0.7672 1.0
C C110 4 0.4650 0.0177 0.2924 1.0
C C111 4 0.4800 0.0813 0.2962 1.0
C C112 4 0.4838 0.0866 0.4808 1.0
C C113 4 0.4975 0.0789 0.5462 1.0
O O114 4 0.0261 0.5882 0.9305 1.0
O O115 4 0.0461 0.2099 0.7623 1.0
O O116 4 0.1265 0.1151 0.5171 1.0
O O117 4 0.1727 0.0012 0.6200 1.0
O O118 4 0.3226 0.2078 0.2662 1.0
O O119 4 0.3519 0.1819 0.8725 1.0
O O120 4 0.3754 0.2125 0.1253 1.0
O O121 4 0.4645 0.5352 0.6447 1.0
O O122 4 0.4654 0.7045 0.6772 1.0
]
|
[0.117,0.091,0.331,0.406,0.125,0.342,0.106,0.43,0.476,0.361,0.364,0.51,0.166,0.335,0.424,0.417,0.311,0.318,0.481,0.386,1.0,0.795,0.764,0.75,0.738,0.562,0.559,0.536,0.51,0.505,0.491,0.477,0.473,0.466,0.464,0.452,0.451,0.449,0.444,0.422]
|
COD
|
2220132
|
C8H12ClNO6
|
data_[H24C16N2Cl2O12]
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 [7.4925]
_cell_length_b [8.2254]
_cell_length_c [8.9524]
_cell_angle_alpha [106.9100]
_cell_angle_beta [94.1860]
_cell_angle_gamma [101.2060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C8NClO6]
_chemical_formula_sum '[H24 C16 N2 Cl2 O12]'
_cell_volume [512.8521]
_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 0.0352 0.8362 0.9829 1.0
H H1 2 0.0713 0.8842 0.7397 1.0
H H2 2 0.1310 0.5528 0.3479 1.0
H H3 2 0.1522 0.7850 0.2147 1.0
H H4 2 0.1526 0.4892 0.0815 1.0
H H5 2 0.2317 0.4112 0.2999 1.0
H H6 2 0.2968 0.9273 0.5626 1.0
H H7 2 0.3340 0.5921 0.3875 1.0
H H8 2 0.3644 0.1719 0.3252 1.0
H H9 2 0.3713 0.8279 0.2575 1.0
H H10 2 0.3714 0.5320 0.1244 1.0
H H11 2 0.4521 0.2536 0.9865 1.0
C C12 2 0.1464 0.8270 0.9399 1.0
C C13 2 0.1675 0.8552 0.7948 1.0
C C14 2 0.2576 0.5630 0.1616 1.0
C C15 2 0.2661 0.7534 0.1780 1.0
C C16 2 0.2873 0.7853 0.0218 1.0
C C17 2 0.3291 0.8408 0.7320 1.0
C C18 2 0.4507 0.7736 0.9580 1.0
C C19 2 0.4719 0.8015 0.8145 1.0
N N20 2 0.2365 0.5262 0.3142 1.0
Cl Cl21 2 0.2170 0.2872 0.6130 1.0
O O22 2 0.0642 0.3476 0.5602 1.0
O O23 2 0.2103 0.2807 0.7696 1.0
O O24 2 0.2109 0.1146 0.5054 1.0
O O25 2 0.3628 0.8635 0.5888 1.0
O O26 2 0.3645 0.2072 0.2445 1.0
O O27 2 0.3823 0.4028 0.6025 1.0
]
|
[0.265,0.315,0.258,0.272,0.336,0.312,0.247,0.253,0.32,0.188,0.485,0.449,0.851,0.298,0.228,0.318,0.723,0.936,0.578,0.888,1.0,0.614,0.546,0.544,0.48,0.368,0.357,0.349,0.331,0.31,0.307,0.258,0.239,0.238,0.226,0.225,0.22,0.211,0.206,0.202]
|
COD
|
2021660
|
C42H27Cl2NaNi8O15S6
|
data_[Na2Ni16H54C84S12Cl4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.2027]
_cell_length_b [13.2027]
_cell_length_c [18.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [NaNi8H27C42S6Cl2O15]
_chemical_formula_sum '[Na2 Ni16 H54 C84 S12 Cl4 O30]'
_cell_volume [2764.2826]
_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
[
Na Na0 2 0.0000 0.0000 0.0000 1.0
Ni Ni1 6 0.0228 0.3470 0.7500 1.0
Ni Ni2 6 0.1899 0.5743 0.7500 1.0
Ni Ni3 4 0.0000 0.0000 0.1642 1.0
H H4 12 0.1093 0.2558 0.0187 1.0
H H5 12 0.1395 0.6092 0.5502 1.0
H H6 12 0.1802 0.4080 0.1008 1.0
H H7 12 0.1893 0.5846 0.0676 1.0
H H8 6 0.0802 0.9094 0.2500 1.0
C C9 12 0.0394 0.2348 0.6151 1.0
C C10 12 0.0830 0.3384 0.5672 1.0
C C11 12 0.0916 0.4465 0.5871 1.0
C C12 12 0.1158 0.3279 0.0042 1.0
C C13 12 0.1325 0.5365 0.5366 1.0
C C14 12 0.1567 0.4172 0.0534 1.0
C C15 12 0.1634 0.5226 0.0333 1.0
S S16 12 0.0440 0.4749 0.6716 1.0
Cl Cl17 4 0.3333 0.6667 0.8257 1.0
O O18 12 0.0062 0.2348 0.6813 1.0
O O19 12 0.0313 0.1424 0.5905 1.0
O O20 6 0.0167 0.1271 0.2500 1.0
]
|
[0.674,0.802,0.718,0.447,0.215,0.158,0.561,0.228,0.522,0.487,0.281,0.553,0.228,0.482,0.259,0.546,0.653,0.457,0.728,0.781,1.0,0.639,0.59,0.588,0.569,0.442,0.426,0.416,0.413,0.378,0.368,0.364,0.335,0.33,0.264,0.247,0.242,0.242,0.231,0.219]
|
COD
|
2234149
|
C14H16ClNO
|
data_[H64C56N4Cl4O4]
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 [Pc]
_cell_length_a [7.4103]
_cell_length_b [15.1916]
_cell_length_c [11.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H16C14NClO]
_chemical_formula_sum '[H64 C56 N4 Cl4 O4]'
_cell_volume [1292.6975]
_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 0.0072 0.4763 0.3199 1.0
H H1 2 0.0074 0.3503 0.6266 1.0
H H2 2 0.0177 0.3587 0.0961 1.0
H H3 2 0.0670 0.1292 0.6670 1.0
H H4 2 0.1175 0.4499 0.1122 1.0
H H5 2 0.1189 0.4505 0.4414 1.0
H H6 2 0.1919 0.3191 0.9424 1.0
H H7 2 0.2131 0.2647 0.2978 1.0
H H8 2 0.2170 0.0952 0.8440 1.0
H H9 2 0.2665 0.2590 0.4993 1.0
H H10 2 0.2914 0.4101 0.9428 1.0
H H11 2 0.3182 0.1858 0.8649 1.0
H H12 2 0.3848 0.0447 0.3876 1.0
H H13 2 0.3899 0.0604 0.0509 1.0
H H14 2 0.4337 0.4566 0.3312 1.0
H H15 2 0.4875 0.1418 0.5820 1.0
H H16 2 0.4911 0.1510 0.0503 1.0
H H17 2 0.4913 0.4624 0.5323 1.0
H H18 2 0.4916 0.0236 0.2853 1.0
H H19 2 0.5870 0.3680 0.7100 1.0
H H20 2 0.5993 0.0453 0.4095 1.0
H H21 2 0.6042 0.0636 0.0721 1.0
H H22 2 0.6712 0.1846 0.8938 1.0
H H23 2 0.7258 0.2337 0.3415 1.0
H H24 2 0.7358 0.4071 0.8866 1.0
H H25 2 0.7716 0.0934 0.9022 1.0
H H26 2 0.7831 0.2402 0.5422 1.0
H H27 2 0.8391 0.3174 0.9116 1.0
H H28 2 0.9032 0.4459 0.0896 1.0
H H29 2 0.9045 0.4508 0.4225 1.0
H H30 2 0.9147 0.0438 0.2870 1.0
H H31 2 0.9718 0.0379 0.4889 1.0
C C32 2 0.0094 0.3599 0.7057 1.0
C C33 2 0.0106 0.4794 0.4026 1.0
C C34 2 0.0126 0.4240 0.9406 1.0
C C35 2 0.0128 0.4192 0.0718 1.0
C C36 2 0.0213 0.0833 0.4502 1.0
C C37 2 0.0607 0.1542 0.2741 1.0
C C38 2 0.1283 0.1466 0.5136 1.0
C C39 2 0.1651 0.2190 0.3364 1.0
C C40 2 0.1802 0.3701 0.7807 1.0
C C41 2 0.1831 0.3776 0.9087 1.0
C C42 2 0.1978 0.2153 0.4567 1.0
C C43 2 0.3259 0.1273 0.8326 1.0
C C44 2 0.3290 0.1352 0.7039 1.0
C C45 2 0.4897 0.1353 0.6616 1.0
C C46 2 0.4922 0.0174 0.3674 1.0
C C47 2 0.4937 0.0806 0.8991 1.0
C C48 2 0.4948 0.0898 0.0304 1.0
C C49 2 0.5053 0.4136 0.3737 1.0
C C50 2 0.5403 0.4169 0.4938 1.0
C C51 2 0.5780 0.3458 0.3181 1.0
C C52 2 0.6466 0.3538 0.5577 1.0
C C53 2 0.6616 0.1258 0.7364 1.0
C C54 2 0.6634 0.1246 0.8650 1.0
C C55 2 0.6804 0.2801 0.3803 1.0
C C56 2 0.7145 0.2841 0.4998 1.0
C C57 2 0.8453 0.3751 0.8765 1.0
C C58 2 0.8480 0.3639 0.7483 1.0
C C59 2 0.9866 0.0865 0.3295 1.0
N N60 2 0.1625 0.1399 0.6374 1.0
N N61 2 0.6810 0.3599 0.6810 1.0
Cl Cl62 2 0.0238 0.1578 0.1222 1.0
Cl Cl63 2 0.5385 0.3419 0.1662 1.0
O O64 2 0.3270 0.3730 0.7415 1.0
O O65 2 0.8071 0.1179 0.6973 1.0
]
|
[0.346,0.21,0.244,0.278,0.305,0.27,0.27,0.244,0.21,0.311,0.271,0.37,0.37,0.417,0.417,0.357,0.399,0.5,0.594,0.324,1.0,0.613,0.602,0.442,0.439,0.339,0.327,0.291,0.281,0.27,0.262,0.238,0.237,0.222,0.215,0.208,0.208,0.178,0.172,0.164]
|
COD
|
2225073
|
C18H14MnN3NaO10
|
data_[Na6Mn6H84.0006C108N18O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
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 [R3c]
_cell_length_a [10.1478]
_cell_length_b [10.1478]
_cell_length_c [37.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na6Mn6H84.0006C108N18O60]
_chemical_formula_sum '[Na6 Mn6 H84.0006 C108 N18 O60]'
_cell_volume [3337.1691]
_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
[
Na Na0 6 0.0000 0.0000 0.1304 1.0
Mn Mn1 6 0.0000 0.0000 0.0419 1.0
H H2 18 0.0045 0.0772 0.8268 0.6667
H H3 18 0.0210 0.6861 0.4141 1.0
H H4 18 0.0882 0.2336 0.9609 1.0
H H5 18 0.0988 0.3572 0.1256 1.0
H H6 18 0.1875 0.4369 0.8659 1.0
C C7 18 0.0010 0.4457 0.5803 1.0
C C8 18 0.0028 0.4434 0.3491 1.0
C C9 18 0.0082 0.2921 0.7154 1.0
C C10 18 0.0161 0.2860 0.0780 1.0
C C11 18 0.0616 0.5157 0.1077 1.0
C C12 18 0.1799 0.3908 0.3844 1.0
N N13 18 0.0669 0.3865 0.1062 1.0
O O14 18 0.0332 0.1725 0.0807 1.0
O O15 18 0.0698 0.2289 0.6594 1.0
O O16 18 0.2052 0.0932 0.0120 1.0
O O17 6 0.0000 0.0000 0.3126 0.5
O O18 6 0.0000 0.0000 0.3402 0.5
]
|
[0.512,0.349,0.823,0.966,0.251,0.173,0.962,0.532,0.799,0.401,0.367,0.483,0.483,0.544,0.673,0.984,0.886,0.745,0.459,0.851,1.0,0.992,0.337,0.332,0.317,0.316,0.292,0.262,0.243,0.215,0.214,0.213,0.206,0.202,0.2,0.194,0.193,0.185,0.174,0.171]
|
COD
|
2102896
|
C12H9BrFNO2S
|
data_[H162C216S18Br18N18O36F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [26.5333]
_cell_length_b [26.5333]
_cell_length_c [9.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H9C12SBrNO2F]
_chemical_formula_sum '[H162 C216 S18 Br18 N18 O36 F18]'
_cell_volume [5610.0545]
_cell_formula_units_Z [18]
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 18 0.0035 0.1710 0.5797 1.0
H H1 18 0.0069 0.5570 0.9210 1.0
H H2 18 0.0116 0.6312 0.7716 1.0
H H3 18 0.0268 0.8263 0.6757 1.0
H H4 18 0.0311 0.2630 0.2069 1.0
H H5 18 0.0411 0.5175 0.6350 1.0
H H6 18 0.0442 0.9371 0.1235 1.0
H H7 18 0.0775 0.8824 0.9974 1.0
H H8 18 0.0776 0.2405 0.7270 1.0
C C9 18 0.0031 0.1785 0.2594 1.0
C C10 18 0.0039 0.8052 0.3564 1.0
C C11 18 0.0135 0.1332 0.2345 1.0
C C12 18 0.0273 0.2696 0.8237 1.0
C C13 18 0.0277 0.7370 0.1694 1.0
C C14 18 0.0369 0.2311 0.1883 1.0
C C15 18 0.0395 0.2356 0.7305 1.0
C C16 18 0.0397 0.5951 0.9238 1.0
C C17 18 0.0561 0.1386 0.1387 1.0
C C18 18 0.0584 0.8109 0.3486 1.0
C C19 18 0.0791 0.2369 0.0903 1.0
C C20 18 0.0887 0.1908 0.0650 1.0
S S21 18 0.0103 0.4273 0.5980 1.0
Br Br22 18 0.0321 0.9377 0.6636 1.0
N N23 18 0.0429 0.4900 0.6819 1.0
O O24 18 0.0105 0.6190 0.2990 1.0
O O25 18 0.0315 0.5692 0.4955 1.0
F F26 18 0.0836 0.5657 0.1013 1.0
]
|
[0.463,0.815,0.617,0.557,0.725,0.69,0.223,0.445,0.631,0.957,0.586,0.708,0.419,0.47,0.196,0.805,0.637,0.53,0.329,0.684,1.0,0.972,0.729,0.667,0.65,0.646,0.641,0.628,0.618,0.599,0.584,0.516,0.509,0.486,0.462,0.443,0.416,0.38,0.379,0.379]
|
COD
|
2213242
|
C20H24CeCl3N4O8
|
data_[Ce2H48C40N8Cl6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
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 [8.6677]
_cell_length_b [10.4584]
_cell_length_c [14.7861]
_cell_angle_alpha [83.3620]
_cell_angle_beta [73.0270]
_cell_angle_gamma [86.1900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeH24C20N4Cl3O8]
_chemical_formula_sum '[Ce2 H48 C40 N8 Cl6 O16]'
_cell_volume [1272.6323]
_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
[
Ce Ce0 2 0.0059 0.4411 0.7961 1.0
H H1 2 0.0028 0.9275 0.3515 1.0
H H2 2 0.0526 0.9130 0.4355 1.0
H H3 2 0.0935 0.7155 0.3347 1.0
H H4 2 0.1148 0.6482 0.6236 1.0
H H5 2 0.1159 0.1712 0.9966 1.0
H H6 2 0.1242 0.2133 0.2601 1.0
H H7 2 0.1281 0.3057 0.4933 1.0
H H8 2 0.1312 0.1022 0.7637 1.0
H H9 2 0.1465 0.6083 0.0017 1.0
H H10 2 0.1466 0.6028 0.3649 1.0
H H11 2 0.1731 0.5393 0.5867 1.0
H H12 2 0.1812 0.4780 0.0016 1.0
H H13 2 0.2397 0.1053 0.4563 1.0
H H14 2 0.2455 0.0190 0.2175 1.0
H H15 2 0.2523 0.9029 0.7355 1.0
H H16 2 0.2584 0.9769 0.9859 1.0
H H17 2 0.3443 0.7295 0.6851 1.0
H H18 2 0.3628 0.9252 0.4460 1.0
H H19 2 0.3675 0.8470 0.2034 1.0
H H20 2 0.3696 0.7972 0.9483 1.0
H H21 2 0.4602 0.5332 0.6443 1.0
H H22 2 0.4843 0.3437 0.8114 1.0
H H23 2 0.4860 0.7272 0.4105 1.0
H H24 2 0.4980 0.6048 0.9059 1.0
C C25 2 0.2187 0.1658 0.9543 1.0
C C26 2 0.2279 0.2107 0.2185 1.0
C C27 2 0.2344 0.0960 0.7219 1.0
C C28 2 0.2355 0.2979 0.4577 1.0
C C29 2 0.3012 0.0942 0.1932 1.0
C C30 2 0.3024 0.1775 0.4352 1.0
C C31 2 0.3046 0.0496 0.9479 1.0
C C32 2 0.3065 0.9766 0.7045 1.0
C C33 2 0.4378 0.2680 0.8442 1.0
C C34 2 0.4512 0.7246 0.6482 1.0
C C35 2 0.4516 0.3183 0.1206 1.0
C C36 2 0.4557 0.0867 0.1327 1.0
C C37 2 0.4587 0.0395 0.8856 1.0
C C38 2 0.4602 0.9649 0.6406 1.0
C C39 2 0.4609 0.1976 0.6179 1.0
C C40 2 0.4630 0.1637 0.3815 1.0
C C41 2 0.4647 0.9214 0.4025 1.0
C C42 2 0.4719 0.7971 0.9050 1.0
C C43 2 0.4733 0.8459 0.1644 1.0
C C44 2 0.4792 0.3933 0.3759 1.0
N N45 2 0.2843 0.2713 0.8993 1.0
N N46 2 0.3048 0.3203 0.1835 1.0
N N47 2 0.3114 0.2040 0.6792 1.0
N N48 2 0.3237 0.4033 0.4286 1.0
Cl Cl49 2 0.0904 0.6788 0.8462 1.0
Cl Cl50 2 0.1040 0.8528 0.5804 1.0
Cl Cl51 2 0.1118 0.8032 0.1194 1.0
O O52 2 0.0742 0.8972 0.3779 1.0
O O53 2 0.1189 0.6402 0.3176 1.0
O O54 2 0.1258 0.5682 0.6396 1.0
O O55 2 0.1698 0.5414 0.0343 1.0
O O56 2 0.1956 0.3811 0.8983 1.0
O O57 2 0.2380 0.4318 0.2138 1.0
O O58 2 0.2428 0.3201 0.6970 1.0
O O59 2 0.2592 0.5185 0.4515 1.0
]
|
[0.471,0.525,0.398,0.555,0.487,0.42,0.526,0.54,0.394,0.436,0.414,0.41,0.903,0.545,0.396,0.505,0.424,0.366,0.306,0.507,1.0,0.794,0.607,0.594,0.583,0.538,0.515,0.512,0.501,0.48,0.468,0.467,0.457,0.451,0.449,0.449,0.448,0.441,0.436,0.435]
|
COD
|
2209338
|
Hg2Na3
|
data_[Na12Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.4587]
_cell_length_b [8.4587]
_cell_length_c [7.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3Hg2]
_chemical_formula_sum '[Na12 Hg8]'
_cell_volume [551.4901]
_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 0.5000 0.2500 1.0
Na Na1 4 0.1419 0.1419 0.0000 1.0
Na Na2 4 0.2060 0.2060 0.5000 1.0
Hg Hg3 8 0.1249 0.8751 0.3096 1.0
]
|
[0.475,0.233,0.728,0.266,0.502,0.44,0.711,0.372,0.376,0.356,0.173,0.505,0.615,0.534,0.617,0.773,0.734,0.736,0.713,0.889,1.0,0.926,0.846,0.818,0.802,0.713,0.702,0.623,0.578,0.536,0.446,0.439,0.413,0.402,0.379,0.371,0.367,0.365,0.335,0.327]
|
COD
|
2218667
|
C14H14N2
|
data_[H56C56N8]
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 [10.3470]
_cell_length_b [10.6970]
_cell_length_c [11.4950]
_cell_angle_alpha [97.0880]
_cell_angle_beta [103.1840]
_cell_angle_gamma [95.8980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7N]
_chemical_formula_sum '[H56 C56 N8]'
_cell_volume [1217.9530]
_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 0.0026 0.3647 0.9848 1.0
H H1 2 0.0427 0.5313 0.1796 1.0
H H2 2 0.0457 0.9629 0.1251 1.0
H H3 2 0.0764 0.8567 0.2904 1.0
H H4 2 0.0783 0.7621 0.5364 1.0
H H5 2 0.0852 0.4573 0.6823 1.0
H H6 2 0.1161 0.8262 0.7416 1.0
H H7 2 0.1275 0.8098 0.9206 1.0
H H8 2 0.1473 0.3879 0.3341 1.0
H H9 2 0.1752 0.9715 0.4811 1.0
H H10 2 0.2161 0.8348 0.0452 1.0
H H11 2 0.2214 0.6442 0.4606 1.0
H H12 2 0.2346 0.1820 0.5035 1.0
H H13 2 0.2589 0.3406 0.7078 1.0
H H14 2 0.2749 0.3638 0.2874 1.0
H H15 2 0.2804 0.3726 0.4256 1.0
H H16 2 0.2832 0.5790 0.0667 1.0
H H17 2 0.3023 0.2285 0.8688 1.0
H H18 2 0.3274 0.1418 0.1470 1.0
H H19 2 0.3615 0.5260 0.1796 1.0
H H20 2 0.3657 0.1945 0.0436 1.0
H H21 2 0.4020 0.5878 0.5900 1.0
H H22 2 0.4277 0.6830 0.3538 1.0
H H23 2 0.4309 0.5519 0.0755 1.0
H H24 2 0.4402 0.6471 0.7947 1.0
H H25 2 0.4487 0.9576 0.6595 1.0
H H26 2 0.4845 0.0035 0.8660 1.0
H H27 2 0.4950 0.1157 0.5500 1.0
C C28 2 0.0282 0.4210 0.8307 1.0
C C29 2 0.0551 0.3581 0.9291 1.0
C C30 2 0.0851 0.0080 0.2017 1.0
C C31 2 0.1029 0.9439 0.3000 1.0
C C32 2 0.1038 0.4142 0.7484 1.0
C C33 2 0.1238 0.1361 0.2138 1.0
C C34 2 0.1519 0.7395 0.5887 1.0
C C35 2 0.1585 0.2856 0.9465 1.0
C C36 2 0.1613 0.0127 0.4135 1.0
C C37 2 0.1744 0.7776 0.7119 1.0
C C38 2 0.1828 0.2051 0.3289 1.0
C C39 2 0.1870 0.2183 0.0536 1.0
C C40 2 0.1977 0.1377 0.4261 1.0
C C41 2 0.2061 0.3445 0.7633 1.0
C C42 2 0.2251 0.3448 0.3455 1.0
C C43 2 0.2331 0.2783 0.8610 1.0
C C44 2 0.2365 0.6692 0.5435 1.0
C C45 2 0.2832 0.7442 0.7916 1.0
C C46 2 0.3093 0.7819 0.9244 1.0
C C47 2 0.3439 0.6357 0.6208 1.0
C C48 2 0.3671 0.6717 0.7434 1.0
C C49 2 0.3694 0.5807 0.1207 1.0
C C50 2 0.4201 0.7134 0.1833 1.0
C C51 2 0.4444 0.7462 0.3083 1.0
C C52 2 0.4464 0.8118 0.1180 1.0
C C53 2 0.4818 0.0399 0.6987 1.0
C C54 2 0.4913 0.8661 0.3665 1.0
C C55 2 0.4963 0.9325 0.1778 1.0
N N56 2 0.0951 0.2001 0.1119 1.0
N N57 2 0.2051 0.8125 0.9688 1.0
N N58 2 0.3078 0.1803 0.0852 1.0
N N59 2 0.4288 0.7836 0.9909 1.0
]
|
[0.211,0.278,0.291,0.189,0.3,0.238,0.297,0.223,0.289,0.23,0.343,0.494,0.26,0.515,0.5,0.403,0.394,0.477,0.504,0.482,1.0,0.594,0.581,0.555,0.485,0.419,0.314,0.308,0.264,0.244,0.231,0.16,0.159,0.144,0.137,0.109,0.107,0.104,0.099,0.095]
|
COD
|
1545479
|
C18H23ClN6O2
|
data_[H184C144N48Cl8O16]
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 [25.3512]
_cell_length_b [14.9091]
_cell_length_c [10.7525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C18N6ClO2]
_chemical_formula_sum '[H184 C144 N48 Cl8 O16]'
_cell_volume [3979.2538]
_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 0.0020 0.7126 0.2890 1.0
H H1 4 0.0176 0.1928 0.0850 1.0
H H2 4 0.0265 0.6453 0.6630 1.0
H H3 4 0.0844 0.2263 0.9040 1.0
H H4 4 0.0981 0.0650 0.4870 1.0
H H5 4 0.1042 0.0894 0.2740 1.0
H H6 4 0.1128 0.7218 0.4476 0.52
H H7 4 0.1178 0.7270 0.3671 0.48
H H8 4 0.1345 0.6626 0.4877 0.48
H H9 4 0.1388 0.6618 0.5678 0.52
H H10 4 0.1484 0.6874 0.0527 0.48
H H11 4 0.1592 0.6867 0.1137 0.52
H H12 4 0.1604 0.6389 0.9005 0.52
H H13 4 0.1670 0.6668 0.4477 0.52
H H14 4 0.1679 0.6244 0.8626 0.48
H H15 4 0.1738 0.0370 0.9500 1.0
H H16 4 0.1742 0.6748 0.3907 0.48
H H17 4 0.1811 0.1895 0.0140 1.0
H H18 4 0.1953 0.5350 0.0640 1.0
H H19 4 0.2046 0.7396 0.0764 0.48
H H20 4 0.2112 0.0000 0.3410 1.0
H H21 4 0.2134 0.0526 0.8570 1.0
H H22 4 0.2134 0.7417 0.1138 0.52
H H23 4 0.2146 0.1150 0.5010 1.0
H H24 4 0.2176 0.6867 0.9127 0.52
H H25 4 0.2249 0.2037 0.9190 1.0
H H26 4 0.2249 0.6747 0.8903 0.48
H H27 4 0.2391 0.5840 0.5850 1.0
H H28 4 0.2429 0.0748 0.1350 1.0
H H29 4 0.2488 0.5940 0.3770 1.0
H H30 4 0.2549 0.5860 0.0890 1.0
H H31 4 0.2576 0.1360 0.4060 1.0
H H32 4 0.2593 0.2050 0.6770 1.0
H H33 4 0.2791 0.5230 0.8970 1.0
H H34 4 0.2818 0.0910 0.0330 1.0
H H35 4 0.2875 0.7290 0.2810 1.0
H H36 4 0.2884 0.0560 0.6590 1.0
H H37 4 0.2948 0.7190 0.5110 1.0
H H38 4 0.3003 0.2445 0.5860 1.0
H H39 4 0.3027 0.5500 0.6370 1.0
H H40 4 0.3052 0.5360 0.4020 1.0
H H41 4 0.3310 0.0866 0.5730 1.0
H H42 4 0.3401 0.6490 0.9110 1.0
H H43 4 0.3401 0.6690 0.2950 1.0
H H44 4 0.3509 0.6608 0.5260 1.0
H H45 4 0.3643 0.6750 0.7820 1.0
H H46 4 0.3928 0.7110 0.9220 1.0
H H47 4 0.3954 0.0697 0.1120 1.0
H H48 4 0.3989 0.2456 0.6840 1.0
H H49 4 0.4023 0.0392 0.9060 1.0
H H50 4 0.4689 0.1842 0.5070 1.0
H H51 4 0.4870 0.6509 0.7360 1.0
H H52 4 0.4874 0.2060 0.3800 1.0
C C53 4 0.0167 0.2401 0.1482 1.0
C C54 4 0.0384 0.6179 0.8578 1.0
C C55 4 0.0403 0.6037 0.7305 1.0
C C56 4 0.0485 0.5967 0.0652 1.0
C C57 4 0.0597 0.5562 0.9539 1.0
C C58 4 0.0648 0.5251 0.7070 1.0
C C59 4 0.0723 0.2303 0.7050 1.0
C C60 4 0.0847 0.0223 0.4247 1.0
C C61 4 0.0871 0.0377 0.3007 1.0
C C62 4 0.0964 0.2173 0.8286 1.0
C C63 4 0.1466 0.7007 0.5000 0.52
C C64 4 0.1797 0.7196 0.0590 0.52
C C65 4 0.1910 0.1697 0.9323 1.0
C C66 4 0.1940 0.6549 0.9612 0.52
C C67 4 0.2048 0.0710 0.9399 1.0
C C68 4 0.2221 0.5683 0.0135 1.0
C C69 4 0.2401 0.5007 0.9241 1.0
C C70 4 0.2485 0.0931 0.4787 1.0
C C71 4 0.2522 0.0525 0.0495 1.0
C C72 4 0.2700 0.5451 0.5636 1.0
C C73 4 0.2832 0.5848 0.4423 1.0
C C74 4 0.2940 0.1010 0.5970 1.0
C C75 4 0.2944 0.1946 0.6510 1.0
C C76 4 0.3141 0.6729 0.4641 1.0
C C77 4 0.3234 0.7152 0.3413 1.0
C C78 4 0.3573 0.7004 0.8626 1.0
C C79 4 0.3895 0.2347 0.7614 1.0
C C80 4 0.4135 0.2413 0.8862 1.0
C C81 4 0.4152 0.0183 0.0924 1.0
C C82 4 0.4179 0.0006 0.9690 1.0
C C83 4 0.4408 0.5396 0.6889 1.0
C C84 4 0.4468 0.5748 0.4440 1.0
C C85 4 0.4592 0.6158 0.3344 1.0
C C86 4 0.4690 0.2296 0.4453 1.0
C C87 4 0.4694 0.6148 0.6690 1.0
C C88 4 0.4722 0.6309 0.5431 1.0
C C89 4 0.1480 0.7050 0.4320 0.48
C C90 4 0.1749 0.7166 0.0098 0.48
C C91 4 0.1972 0.6467 0.9310 0.48
N N92 4 0.0169 0.6870 0.9141 1.0
N N93 4 0.0227 0.6734 0.0418 1.0
N N94 4 0.0671 0.5049 0.5742 1.0
N N95 4 0.1090 0.2118 0.6316 1.0
N N96 4 0.1471 0.1918 0.8265 1.0
N N97 4 0.1548 0.1883 0.7060 1.0
N N98 4 0.3304 0.2005 0.8790 1.0
N N99 4 0.3384 0.2097 0.7601 1.0
N N100 4 0.3763 0.2197 0.9565 1.0
N N101 4 0.4362 0.5192 0.8210 1.0
N N102 4 0.4893 0.6880 0.3610 1.0
N N103 4 0.4972 0.6977 0.4900 1.0
Cl Cl104 4 0.0648 0.5549 0.2158 1.0
Cl Cl105 4 0.4390 0.5799 0.1811 1.0
O O106 4 0.0477 0.5591 0.4917 1.0
O O107 4 0.0878 0.0660 0.0520 1.0
O O108 4 0.4074 0.0436 0.3382 1.0
O O109 4 0.4612 0.5657 0.9065 1.0
]
|
[0.596,0.588,0.346,0.37,0.52,0.219,0.187,0.688,0.796,0.81,0.669,0.218,0.268,0.255,0.719,0.23,0.467,0.265,0.543,0.475,1.0,0.504,0.485,0.391,0.383,0.357,0.349,0.286,0.282,0.254,0.249,0.245,0.234,0.195,0.18,0.159,0.153,0.152,0.144,0.142]
|
COD
|
2104784
|
C3H7NO2
|
data_[H28C12N4O8]
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 [5.6999]
_cell_length_b [5.7720]
_cell_length_c [12.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [400.0947]
_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 0.0183 0.5939 0.6413 1.0
H H1 4 0.0996 0.8693 0.1017 1.0
H H2 4 0.1314 0.1855 0.6089 1.0
H H3 4 0.1822 0.5886 0.2378 1.0
H H4 4 0.1859 0.7630 0.6820 1.0
H H5 4 0.1879 0.6970 0.5667 1.0
H H6 4 0.2174 0.7083 0.0138 1.0
C C7 4 0.0833 0.9544 0.3586 1.0
C C8 4 0.1654 0.5449 0.1603 1.0
C C9 4 0.2175 0.7531 0.0898 1.0
N N10 4 0.1643 0.6468 0.6350 1.0
O O11 4 0.1127 0.7740 0.4147 1.0
O O12 4 0.2452 0.0745 0.3162 1.0
]
|
[0.236,0.326,0.39,0.348,0.37,0.615,0.346,0.346,0.515,0.358,0.515,0.525,0.425,0.191,0.635,0.3,0.503,0.461,0.547,0.447,1.0,0.933,0.543,0.495,0.292,0.284,0.201,0.199,0.183,0.171,0.164,0.157,0.156,0.144,0.122,0.097,0.09,0.087,0.082,0.079]
|
COD
|
2220485
|
C22H33N3O3S
|
data_[H132C88S4N12O12]
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 [7.8713]
_cell_length_b [12.7587]
_cell_length_c [24.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H33C22S(NO)3]
_chemical_formula_sum '[H132 C88 S4 N12 O12]'
_cell_volume [2306.3920]
_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 0.0099 0.7094 0.5044 0.5
H H1 4 0.0165 0.5710 0.1212 1.0
H H2 4 0.0258 0.1962 0.9357 0.5
H H3 4 0.0317 0.1066 0.9175 0.5
H H4 4 0.0323 0.0456 0.7969 1.0
H H5 4 0.0510 0.0020 0.7384 1.0
H H6 4 0.0576 0.2115 0.9530 0.5
H H7 4 0.0773 0.6367 0.4844 0.5
H H8 4 0.0782 0.5687 0.0655 1.0
H H9 4 0.0885 0.1241 0.2199 1.0
H H10 4 0.0991 0.5835 0.7628 1.0
H H11 4 0.1187 0.0387 0.4389 1.0
H H12 4 0.1584 0.2488 0.2948 1.0
H H13 4 0.1602 0.1101 0.9818 0.5
H H14 4 0.1824 0.1816 0.9939 0.5
H H15 4 0.2079 0.6396 0.5483 0.5
H H16 4 0.2119 0.6883 0.3224 1.0
H H17 4 0.2128 0.5138 0.6746 1.0
H H18 4 0.2251 0.7047 0.6958 1.0
H H19 4 0.2362 0.5247 0.3884 1.0
H H20 4 0.2392 0.0415 0.6706 1.0
H H21 4 0.2477 0.7490 0.8807 1.0
H H22 4 0.2563 0.7276 0.1457 1.0
H H23 4 0.2869 0.5980 0.4432 1.0
H H24 4 0.2995 0.1989 0.8895 1.0
H H25 4 0.3574 0.6711 0.0046 1.0
H H26 4 0.3689 0.7305 0.8410 1.0
H H27 4 0.3755 0.5131 0.7316 1.0
H H28 4 0.3991 0.5319 0.8320 1.0
H H29 4 0.4050 0.6950 0.6811 1.0
H H30 4 0.4079 0.5332 0.3192 1.0
H H31 4 0.4147 0.5062 0.4390 1.0
H H32 4 0.4267 0.0074 0.1272 1.0
H H33 4 0.4557 0.1741 0.5058 1.0
H H34 4 0.4606 0.5214 0.0736 1.0
H H35 4 0.4696 0.7251 0.5157 1.0
H H36 4 0.4707 0.1640 0.0824 1.0
C C37 4 0.0037 0.5355 0.0851 1.0
C C38 4 0.0140 0.0575 0.9750 0.5
C C39 4 0.0320 0.5249 0.7422 1.0
C C40 4 0.0506 0.1366 0.9554 0.5
C C41 4 0.0568 0.1713 0.9750 0.5
C C42 4 0.0591 0.0776 0.5972 1.0
C C43 4 0.0989 0.6083 0.5232 0.5
C C44 4 0.1604 0.0653 0.2408 1.0
C C45 4 0.2337 0.2024 0.3208 1.0
C C46 4 0.2604 0.1021 0.3023 1.0
C C47 4 0.2736 0.1921 0.6675 1.0
C C48 4 0.2819 0.0302 0.2064 1.0
C C49 4 0.3026 0.7182 0.3548 1.0
C C50 4 0.3124 0.7423 0.6833 1.0
C C51 4 0.3195 0.2338 0.3781 1.0
C C52 4 0.3331 0.5584 0.4173 1.0
C C53 4 0.3707 0.1164 0.1808 1.0
C C54 4 0.3778 0.0352 0.3433 1.0
C C55 4 0.3924 0.6717 0.2264 1.0
C C56 4 0.4301 0.6312 0.3876 1.0
C C57 4 0.4349 0.1670 0.4191 1.0
C C58 4 0.4629 0.0673 0.4005 1.0
C C59 4 0.4759 0.6998 0.0181 1.0
C C60 4 0.4928 0.0643 0.1508 1.0
S S61 4 0.1924 0.1943 0.1271 1.0
N N62 4 0.1978 0.0948 0.6489 1.0
N N63 4 0.4077 0.1993 0.7155 1.0
N N64 4 0.4658 0.1962 0.2252 1.0
O O65 4 0.0118 0.6486 0.9363 1.0
O O66 4 0.1064 0.5133 0.5625 0.5
O O67 4 0.1228 0.0051 0.0215 0.5
O O68 4 0.3325 0.5812 0.2188 1.0
]
|
[0.307,0.251,0.267,0.295,0.133,0.16,0.442,0.426,0.216,0.309,0.247,0.197,0.458,0.374,0.497,0.217,0.345,0.608,0.152,0.422,1.0,0.645,0.488,0.36,0.321,0.233,0.219,0.206,0.205,0.169,0.149,0.148,0.14,0.132,0.131,0.129,0.127,0.119,0.117,0.109]
|
COD
|
2224465
|
C18H16ClNO5S
|
data_[H32C36S2N2Cl2O10]
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 [P-1]
_cell_length_a [7.3912]
_cell_length_b [8.8547]
_cell_length_c [13.3413]
_cell_angle_alpha [92.4850]
_cell_angle_beta [91.8890]
_cell_angle_gamma [99.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C18SNClO5]
_chemical_formula_sum '[H32 C36 S2 N2 Cl2 O10]'
_cell_volume [859.5489]
_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 0.0010 0.3760 0.5530 1.0
H H1 2 0.0790 0.0780 0.3750 1.0
H H2 2 0.1000 0.4680 0.9267 1.0
H H3 2 0.1080 0.3130 0.7209 1.0
H H4 2 0.1580 0.9410 0.8811 1.0
H H5 2 0.1620 0.9830 0.4480 1.0
H H6 2 0.1890 0.6340 0.7994 1.0
H H7 2 0.2280 0.1530 0.4520 1.0
H H8 2 0.2580 0.5010 0.0818 1.0
H H9 2 0.2640 0.4930 0.2851 1.0
H H10 2 0.3590 0.4130 0.3690 1.0
H H11 2 0.3630 0.2810 0.6270 1.0
H H12 2 0.3940 0.1390 0.0203 1.0
H H13 2 0.4080 0.8760 0.4055 1.0
H H14 2 0.4640 0.4620 0.2793 1.0
H H15 2 0.4870 0.3000 0.8914 1.0
C C16 2 0.1135 0.1295 0.8077 1.0
C C17 2 0.1734 0.2319 0.7329 1.0
C C18 2 0.1902 0.0641 0.4085 1.0
C C19 2 0.2022 0.0100 0.8302 1.0
C C20 2 0.2033 0.5484 0.9378 1.0
C C21 2 0.2549 0.6455 0.8609 1.0
C C22 2 0.2811 0.2745 0.2441 1.0
C C23 2 0.2988 0.5687 0.0299 1.0
C C24 2 0.3223 0.2120 0.6785 1.0
C C25 2 0.3423 0.0476 0.3410 1.0
C C26 2 0.3463 0.4244 0.3005 1.0
C C27 2 0.3576 0.9883 0.7758 1.0
C C28 2 0.3918 0.1472 0.2628 1.0
C C29 2 0.4060 0.7628 0.8766 1.0
C C30 2 0.4145 0.0889 0.6995 1.0
C C31 2 0.4476 0.6859 0.0456 1.0
C C32 2 0.4607 0.8684 0.7948 1.0
C C33 2 0.4970 0.2178 0.0312 1.0
S S34 2 0.2190 0.6655 0.5385 1.0
N N35 2 0.4375 0.9346 0.3554 1.0
Cl Cl36 2 0.0796 0.8429 0.1278 1.0
O O37 2 0.0925 0.6761 0.4449 1.0
O O38 2 0.1460 0.7323 0.6245 1.0
O O39 2 0.1514 0.2520 0.1850 1.0
O O40 2 0.2254 0.5002 0.5490 1.0
O O41 2 0.3982 0.7459 0.5115 1.0
]
|
[0.248,0.328,0.302,0.312,0.333,0.181,0.219,0.256,0.561,0.463,0.313,0.289,0.36,0.333,0.275,0.357,0.177,0.19,0.285,0.633,1.0,0.553,0.496,0.427,0.392,0.376,0.351,0.272,0.267,0.262,0.262,0.255,0.252,0.243,0.238,0.23,0.227,0.223,0.218,0.215]
|
COD
|
2201214
|
C17H18N2
|
data_[H144C136N16]
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 [Pbca]
_cell_length_a [7.6230]
_cell_length_b [12.7620]
_cell_length_c [28.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H18C17N2]
_chemical_formula_sum '[H144 C136 N16]'
_cell_volume [2739.0515]
_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 0.0183 0.7297 0.9873 1.0
H H1 8 0.0332 0.6489 0.2771 1.0
H H2 8 0.0412 0.7194 0.7217 1.0
H H3 8 0.0553 0.6445 0.5450 1.0
H H4 8 0.0592 0.0484 0.7582 1.0
H H5 8 0.0600 0.0038 0.1262 1.0
H H6 8 0.0775 0.1044 0.3483 1.0
H H7 8 0.1333 0.5553 0.4438 1.0
H H8 8 0.1443 0.5599 0.9977 1.0
H H9 8 0.1473 0.5710 0.8805 1.0
H H10 8 0.1572 0.1019 0.8905 1.0
H H11 8 0.1715 0.0840 0.4320 1.0
H H12 8 0.1793 0.6665 0.4236 1.0
H H13 8 0.1816 0.0259 0.0629 1.0
H H14 8 0.2069 0.0206 0.6881 1.0
H H15 8 0.2133 0.0889 0.3071 1.0
H H16 8 0.2219 0.0871 0.8381 1.0
H H17 8 0.2271 0.1869 0.3405 1.0
C C18 8 0.0097 0.2050 0.7478 1.0
C C19 8 0.0179 0.2158 0.2157 1.0
C C20 8 0.0746 0.1052 0.7362 1.0
C C21 8 0.0860 0.7139 0.0151 1.0
C C22 8 0.0930 0.2313 0.1702 1.0
C C23 8 0.0991 0.1520 0.1353 1.0
C C24 8 0.1112 0.7115 0.5482 1.0
C C25 8 0.1553 0.0878 0.6943 1.0
C C26 8 0.1635 0.6140 0.0208 1.0
C C27 8 0.1733 0.1696 0.6603 1.0
C C28 8 0.1840 0.5526 0.3724 1.0
C C29 8 0.1976 0.1138 0.3390 1.0
C C30 8 0.2053 0.1693 0.0950 1.0
C C31 8 0.2085 0.5934 0.4225 1.0
C C32 8 0.2147 0.7294 0.5893 1.0
C C33 8 0.2335 0.0624 0.8702 1.0
C C34 8 0.2364 0.0932 0.0594 1.0
N N35 8 0.0052 0.0581 0.1427 1.0
N N36 8 0.2346 0.6503 0.6204 1.0
]
|
[0.295,0.213,0.28,0.187,0.14,0.269,0.351,0.206,0.259,0.227,0.408,0.147,0.154,0.31,0.328,0.247,0.208,0.281,0.563,0.472,1.0,0.662,0.621,0.611,0.538,0.445,0.438,0.43,0.407,0.403,0.332,0.303,0.268,0.245,0.225,0.223,0.221,0.217,0.21,0.205]
|
COD
|
2227705
|
C32H32Cu2N4O8
|
data_[Cu4H64C64N8O16]
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 [P-1]
_cell_length_a [10.5190]
_cell_length_b [10.7550]
_cell_length_c [15.9240]
_cell_angle_alpha [80.8290]
_cell_angle_beta [71.3210]
_cell_angle_gamma [74.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH16C16(NO2)2]
_chemical_formula_sum '[Cu4 H64 C64 N8 O16]'
_cell_volume [1637.7197]
_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 2 0.2452 0.6047 0.7857 1.0
Cu Cu1 2 0.3311 0.3814 0.7173 1.0
H H2 2 0.0013 0.0347 0.4025 1.0
H H3 2 0.0191 0.9275 0.1815 1.0
H H4 2 0.0257 0.3081 0.3879 1.0
H H5 2 0.0289 0.7185 0.0827 1.0
H H6 2 0.0436 0.5674 0.5596 1.0
H H7 2 0.0455 0.8696 0.7701 1.0
H H8 2 0.0608 0.6023 0.0250 1.0
H H9 2 0.0767 0.3034 0.6119 1.0
H H10 2 0.1092 0.6879 0.5323 1.0
H H11 2 0.1215 0.5844 0.1053 1.0
H H12 2 0.1418 0.6330 0.2923 1.0
H H13 2 0.1447 0.3076 0.0962 1.0
H H14 2 0.1622 0.1597 0.9938 1.0
H H15 2 0.2174 0.9126 0.5163 1.0
H H16 2 0.2177 0.9708 0.3070 1.0
H H17 2 0.2229 0.3698 0.1992 1.0
H H18 2 0.2462 0.1588 0.5097 1.0
H H19 2 0.2657 0.1121 0.7287 1.0
H H20 2 0.2912 0.7690 0.2547 1.0
H H21 2 0.2929 0.7600 0.9178 1.0
H H22 2 0.3010 0.4359 0.4012 1.0
H H23 2 0.3121 0.9107 0.0100 1.0
H H24 2 0.3654 0.4228 0.4793 1.0
H H25 2 0.3654 0.9124 0.6772 1.0
H H26 2 0.3956 0.3036 0.4247 1.0
H H27 2 0.4069 0.2376 0.2419 1.0
H H28 2 0.4144 0.7650 0.4233 1.0
H H29 2 0.4229 0.9706 0.0902 1.0
H H30 2 0.4235 0.7153 0.0943 1.0
H H31 2 0.4440 0.5729 0.0723 1.0
H H32 2 0.4504 0.3449 0.9838 1.0
H H33 2 0.4991 0.9639 0.8100 1.0
C C34 2 0.0172 0.2479 0.6276 1.0
C C35 2 0.0289 0.9531 0.3810 1.0
C C36 2 0.0436 0.6262 0.0839 1.0
C C37 2 0.0455 0.0093 0.8399 1.0
C C38 2 0.0606 0.6378 0.5814 1.0
C C39 2 0.0615 0.1276 0.5929 1.0
C C40 2 0.0822 0.4152 0.8556 1.0
C C41 2 0.0845 0.8871 0.8105 1.0
C C42 2 0.1136 0.7137 0.3152 1.0
C C43 2 0.1456 0.5852 0.6437 1.0
C C44 2 0.1587 0.9148 0.3240 1.0
C C45 2 0.1904 0.9469 0.9265 1.0
C C46 2 0.1986 0.0933 0.5294 1.0
C C47 2 0.2021 0.7952 0.2920 1.0
C C48 2 0.2168 0.2519 0.1149 1.0
C C49 2 0.2225 0.0940 0.0172 1.0
C C50 2 0.2286 0.8239 0.8965 1.0
C C51 2 0.2501 0.9773 0.9886 1.0
C C52 2 0.2624 0.9800 0.4969 1.0
C C53 2 0.2648 0.2896 0.1760 1.0
C C54 2 0.2763 0.1307 0.0814 1.0
C C55 2 0.3526 0.0980 0.6872 1.0
C C56 2 0.3726 0.2106 0.2026 1.0
C C57 2 0.3805 0.3961 0.4214 1.0
C C58 2 0.3821 0.0523 0.1111 1.0
C C59 2 0.3986 0.9537 0.4329 1.0
C C60 2 0.4133 0.9775 0.6560 1.0
C C61 2 0.4247 0.4118 0.8623 1.0
C C62 2 0.4291 0.0916 0.1708 1.0
C C63 2 0.4607 0.8311 0.4013 1.0
C C64 2 0.4905 0.6373 0.0744 1.0
C C65 2 0.4962 0.5633 0.6420 1.0
N N66 2 0.0965 0.0403 0.8978 1.0
N N67 2 0.1766 0.7944 0.8387 1.0
N N68 2 0.4163 0.1942 0.6590 1.0
N N69 2 0.4639 0.0502 0.4028 1.0
O O70 2 0.0928 0.5268 0.8603 1.0
O O71 2 0.1473 0.6613 0.6954 1.0
O O72 2 0.1706 0.3344 0.8039 1.0
O O73 2 0.2108 0.4690 0.6413 1.0
O O74 2 0.3517 0.5260 0.8685 1.0
O O75 2 0.4140 0.6410 0.6974 1.0
O O76 2 0.4328 0.3365 0.8076 1.0
O O77 2 0.4815 0.4529 0.6366 1.0
]
|
[0.277,0.282,0.168,0.396,0.429,0.103,0.388,0.24,0.462,0.453,0.398,0.467,0.119,0.155,0.238,0.433,0.368,0.131,0.415,0.422,1.0,0.905,0.623,0.524,0.377,0.363,0.34,0.304,0.283,0.273,0.255,0.253,0.245,0.239,0.236,0.235,0.233,0.232,0.222,0.219]
|
COD
|
2213971
|
C18H18ClN7OS
|
data_[H144C144S8N56Cl8O8]
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 [C2/c]
_cell_length_a [20.0916]
_cell_length_b [7.2538]
_cell_length_c [28.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C18SN7ClO]
_chemical_formula_sum '[H144 C144 S8 N56 Cl8 O8]'
_cell_volume [4004.9957]
_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 0.0333 0.3960 0.1805 1.0
H H1 8 0.0401 0.2282 0.9406 1.0
H H2 8 0.0554 0.0341 0.7148 1.0
H H3 8 0.0598 0.4776 0.2729 1.0
H H4 8 0.0621 0.0401 0.8112 1.0
H H5 8 0.0768 0.2274 0.5850 1.0
H H6 8 0.1082 0.1501 0.1206 1.0
H H7 8 0.1088 0.1348 0.8886 1.0
H H8 8 0.1120 0.3973 0.8075 1.0
H H9 8 0.1174 0.3544 0.0275 1.0
H H10 8 0.1441 0.1508 0.0321 1.0
H H11 8 0.1518 0.4312 0.1179 1.0
H H12 8 0.1743 0.2926 0.0000 1.0
H H13 8 0.2028 0.3882 0.5623 1.0
H H14 8 0.2218 0.3564 0.1457 1.0
H H15 8 0.2263 0.0517 0.4073 1.0
H H16 8 0.2431 0.0222 0.4638 1.0
H H17 8 0.2472 0.2415 0.0757 1.0
C C18 8 0.0016 0.3806 0.3465 1.0
C C19 8 0.0208 0.1895 0.9093 1.0
C C20 8 0.0340 0.0767 0.8321 1.0
C C21 8 0.0362 0.0733 0.6835 1.0
C C22 8 0.0456 0.3119 0.4210 1.0
C C23 8 0.0491 0.1883 0.6058 1.0
C C24 8 0.0619 0.1337 0.8782 1.0
C C25 8 0.0666 0.4152 0.3444 1.0
C C26 8 0.0772 0.1286 0.6522 1.0
C C27 8 0.0954 0.4775 0.3019 1.0
C C28 8 0.1566 0.2773 0.0291 1.0
C C29 8 0.1796 0.2757 0.6977 1.0
C C30 8 0.1840 0.3310 0.1191 1.0
C C31 8 0.1873 0.0218 0.1545 1.0
C C32 8 0.2099 0.3308 0.0725 1.0
C C33 8 0.2175 0.3868 0.3093 1.0
C C34 8 0.2385 0.4781 0.5652 1.0
C C35 8 0.2480 0.2388 0.2920 1.0
S S36 8 0.1172 0.3740 0.4007 1.0
N N37 8 0.0113 0.3214 0.1095 1.0
N N38 8 0.1399 0.1969 0.2679 1.0
N N39 8 0.1502 0.1259 0.6677 1.0
N N40 8 0.1508 0.3585 0.2939 1.0
N N41 8 0.1514 0.1615 0.1300 1.0
N N42 8 0.1986 0.1251 0.2664 1.0
N N43 8 0.2460 0.4687 0.8358 1.0
Cl Cl44 8 0.0513 0.2388 0.4799 1.0
O O45 8 0.1430 0.3936 0.7098 1.0
]
|
[0.609,0.238,0.398,0.493,0.246,0.295,0.654,0.243,0.143,0.21,0.366,0.316,0.305,0.295,0.296,0.485,0.579,0.506,0.3,0.362,1.0,0.967,0.793,0.75,0.708,0.695,0.534,0.522,0.518,0.513,0.413,0.391,0.374,0.327,0.322,0.32,0.311,0.305,0.301,0.29]
|
COD
|
2208371
|
C16H18N2O4
|
data_[H144C128N16O32]
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 [C2/c]
_cell_length_a [18.7400]
_cell_length_b [6.1600]
_cell_length_c [25.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C8NO2]
_chemical_formula_sum '[H144 C128 N16 O32]'
_cell_volume [2956.5866]
_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 8 0.0297 0.3779 0.3422 1.0
H H1 8 0.0333 0.3550 0.5217 1.0
H H2 8 0.0617 0.1092 0.6398 1.0
H H3 8 0.0776 0.1680 0.2772 1.0
H H4 8 0.0946 0.0569 0.9520 1.0
H H5 8 0.1007 0.3167 0.6198 1.0
H H6 8 0.1052 0.0557 0.0581 1.0
H H7 8 0.1168 0.2466 0.1405 1.0
H H8 8 0.1404 0.2827 0.8842 1.0
H H9 8 0.1512 0.2991 0.0498 1.0
H H10 8 0.1779 0.3020 0.7968 1.0
H H11 8 0.1823 0.2658 0.5590 1.0
H H12 8 0.2025 0.2690 0.1400 1.0
H H13 8 0.2079 0.0494 0.0064 1.0
H H14 8 0.2211 0.4201 0.3557 1.0
H H15 8 0.2277 0.2492 0.4398 1.0
H H16 8 0.2359 0.3074 0.6469 1.0
H H17 8 0.2394 0.3658 0.9432 1.0
C C18 8 0.0354 0.3233 0.4453 1.0
C C19 8 0.0547 0.2501 0.3515 1.0
C C20 8 0.0613 0.1858 0.4032 1.0
C C21 8 0.0799 0.1217 0.3120 1.0
C C22 8 0.0929 0.0142 0.9150 1.0
C C23 8 0.0932 0.2883 0.7005 1.0
C C24 8 0.1017 0.1952 0.6476 1.0
C C25 8 0.1128 0.0753 0.8245 1.0
C C26 8 0.1178 0.1428 0.8762 1.0
C C27 8 0.1539 0.1556 0.0680 1.0
C C28 8 0.1598 0.1718 0.1271 1.0
C C29 8 0.1690 0.0515 0.6525 1.0
C C30 8 0.1829 0.0320 0.7109 1.0
C C31 8 0.2187 0.0411 0.0469 1.0
C C32 8 0.2288 0.1797 0.5708 1.0
C C33 8 0.2339 0.1689 0.6302 1.0
N N34 8 0.1351 0.1635 0.7356 1.0
N N35 8 0.1403 0.2142 0.7878 1.0
O O36 8 0.0016 0.4946 0.4341 1.0
O O37 8 0.0472 0.2617 0.4922 1.0
O O38 8 0.0595 0.4441 0.7130 1.0
O O39 8 0.2283 0.0727 0.2339 1.0
]
|
[0.712,0.563,0.881,0.494,0.571,0.729,0.256,0.594,0.52,0.553,0.499,0.969,0.24,0.897,0.62,0.589,0.533,0.532,0.205,0.524,1.0,0.637,0.55,0.228,0.227,0.188,0.181,0.171,0.151,0.127,0.118,0.109,0.108,0.106,0.1,0.095,0.092,0.088,0.082,0.078]
|
COD
|
2228403
|
C10H18Cu3N4O16P4
|
data_[Cu3P4H18C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [7.4167]
_cell_length_b [8.1502]
_cell_length_c [9.5228]
_cell_angle_alpha [104.7470]
_cell_angle_beta [107.6580]
_cell_angle_gamma [101.4840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3P4H18C10(NO4)4]
_chemical_formula_sum '[Cu3 P4 H18 C10 N4 O16]'
_cell_volume [506.0335]
_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
[
Cu Cu0 2 0.0774 0.7560 0.9324 1.0
Cu Cu1 1 0.5000 0.0000 0.5000 1.0
P P2 2 0.1241 0.0102 0.2372 1.0
P P3 2 0.1646 0.6516 0.2276 1.0
H H4 2 0.0147 0.8435 0.4487 1.0
H H5 2 0.1047 0.3881 0.4503 1.0
H H6 2 0.1673 0.1144 0.6540 1.0
H H7 2 0.2315 0.3879 0.9489 1.0
H H8 2 0.3020 0.9460 0.7680 1.0
H H9 2 0.3750 0.6482 0.5432 1.0
H H10 2 0.4065 0.2995 0.1928 1.0
H H11 2 0.4524 0.4525 0.8810 1.0
H H12 2 0.4910 0.9990 0.8150 1.0
C C13 2 0.0110 0.2167 0.7809 1.0
C C14 2 0.0950 0.2012 0.6517 1.0
C C15 2 0.2068 0.4352 0.5483 1.0
C C16 2 0.3998 0.4719 0.7869 1.0
C C17 2 0.4782 0.6068 0.7458 1.0
N N18 2 0.2266 0.3676 0.6632 1.0
N N19 2 0.3567 0.5805 0.5969 1.0
O O20 2 0.0217 0.8807 0.7805 1.0
O O21 2 0.0648 0.4712 0.2312 1.0
O O22 2 0.1644 0.2882 0.9356 1.0
O O23 2 0.2018 0.9799 0.1041 1.0
O O24 2 0.2060 0.6364 0.0771 1.0
O O25 2 0.2890 0.0888 0.3981 1.0
O O26 2 0.3438 0.7516 0.3787 1.0
O O27 2 0.3909 0.9729 0.7275 1.0
]
|
[0.363,0.358,0.28,0.148,0.322,0.575,0.782,0.451,0.638,0.658,0.565,0.704,0.326,0.516,0.276,0.339,0.703,0.87,0.492,0.521,1.0,0.897,0.806,0.761,0.643,0.641,0.566,0.543,0.489,0.457,0.443,0.437,0.431,0.43,0.43,0.428,0.415,0.407,0.374,0.374]
|
COD
|
2017120
|
C10H7ClO
|
data_[H28C40Cl4O4]
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 [Pna2_1]
_cell_length_a [11.7106]
_cell_length_b [16.9105]
_cell_length_c [4.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H7C10ClO]
_chemical_formula_sum '[H28 C40 Cl4 O4]'
_cell_volume [829.6357]
_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 0.0101 0.8510 0.6059 1.0
H H1 4 0.0110 0.6089 0.4501 1.0
H H2 4 0.0220 0.0160 0.1070 1.0
H H3 4 0.0642 0.2739 0.2273 1.0
H H4 4 0.0893 0.4853 0.3463 1.0
H H5 4 0.1020 0.7215 0.2864 1.0
H H6 4 0.2448 0.9739 0.5623 1.0
C C7 4 0.0575 0.1535 0.2212 1.0
C C8 4 0.0796 0.6051 0.3390 1.0
C C9 4 0.1024 0.2287 0.2944 1.0
C C10 4 0.1134 0.0877 0.3202 1.0
C C11 4 0.1263 0.5306 0.2743 1.0
C C12 4 0.1339 0.6724 0.2403 1.0
C C13 4 0.2010 0.2356 0.4618 1.0
C C14 4 0.2157 0.0921 0.4991 1.0
C C15 4 0.2257 0.5238 0.1065 1.0
C C16 4 0.2377 0.6684 0.0692 1.0
Cl Cl17 4 0.2476 0.8301 0.0504 1.0
O O18 4 0.0721 0.0118 0.2635 1.0
]
|
[0.483,0.491,0.102,0.102,0.479,0.495,0.768,0.517,0.296,0.416,0.29,0.612,0.531,0.511,0.805,0.805,0.353,0.8,0.8,0.957,1.0,0.485,0.461,0.457,0.355,0.344,0.328,0.261,0.239,0.174,0.146,0.114,0.104,0.102,0.102,0.1,0.089,0.076,0.075,0.074]
|
COD
|
2201726
|
C10H8Na2O10
|
data_[Na2H8C10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [5.4900]
_cell_length_b [6.7990]
_cell_length_c [8.7160]
_cell_angle_alpha [79.7420]
_cell_angle_beta [75.8520]
_cell_angle_gamma [69.5170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH4(CO)5]
_chemical_formula_sum '[Na2 H8 C10 O10]'
_cell_volume [293.9865]
_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
[
Na Na0 2 0.3393 0.4440 0.3785 1.0
H H1 2 0.0440 0.9130 0.2600 1.0
H H2 2 0.1500 0.7910 0.5620 1.0
H H3 2 0.3030 0.8790 0.4470 1.0
H H4 2 0.3610 0.3880 0.9440 1.0
C C5 2 0.0258 0.9508 0.1532 1.0
C C6 2 0.0974 0.1603 0.9054 1.0
C C7 2 0.1241 0.1072 0.0654 1.0
C C8 2 0.1866 0.3217 0.7820 1.0
C C9 2 0.2437 0.2065 0.1597 1.0
O O10 2 0.1148 0.3629 0.6544 1.0
O O11 2 0.2293 0.1523 0.3043 1.0
O O12 2 0.2965 0.7590 0.5065 1.0
O O13 2 0.3400 0.4102 0.8133 1.0
O O14 2 0.3538 0.3433 0.0903 1.0
]
|
[0.287,0.32,0.469,0.46,0.346,0.573,0.452,0.418,0.452,0.395,0.543,0.589,0.358,0.591,0.467,0.39,0.515,0.435,0.491,0.662,1.0,0.725,0.397,0.394,0.286,0.258,0.244,0.241,0.236,0.229,0.211,0.21,0.203,0.176,0.176,0.173,0.163,0.158,0.152,0.146]
|
COD
|
2021791
|
C13H18N2O4
|
data_[H72C52N8O16]
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 [7.3731]
_cell_length_b [10.1909]
_cell_length_c [18.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C13(NO2)2]
_chemical_formula_sum '[H72 C52 N8 O16]'
_cell_volume [1389.8523]
_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 0.9256 1.0
H H1 4 0.0494 0.6143 0.2246 1.0
H H2 4 0.0507 0.5056 0.7221 1.0
H H3 4 0.0566 0.4628 0.5757 1.0
H H4 4 0.0794 0.2324 0.3002 1.0
H H5 4 0.0828 0.9576 0.4988 1.0
H H6 4 0.1022 0.5403 0.5019 1.0
H H7 4 0.1077 0.7501 0.8663 1.0
H H8 4 0.1396 0.6472 0.7343 1.0
H H9 4 0.1462 0.1321 0.2391 1.0
H H10 4 0.1543 0.2381 0.7177 1.0
H H11 4 0.1577 0.8601 0.9920 1.0
H H12 4 0.1600 0.9755 0.0515 1.0
H H13 4 0.1920 0.8030 0.4131 1.0
H H14 4 0.2057 0.6187 0.8931 1.0
H H15 4 0.2277 0.5206 0.7716 1.0
H H16 4 0.2406 0.8417 0.1560 1.0
H H17 4 0.2431 0.0987 0.7358 1.0
C C18 4 0.0050 0.0828 0.6775 1.0
C C19 4 0.0061 0.5204 0.5376 1.0
C C20 4 0.0309 0.7487 0.5962 1.0
C C21 4 0.0551 0.3655 0.8751 1.0
C C22 4 0.0708 0.1444 0.9304 1.0
C C23 4 0.0765 0.1408 0.2840 1.0
C C24 4 0.0877 0.0712 0.4055 1.0
C C25 4 0.0885 0.6594 0.8821 1.0
C C26 4 0.1137 0.5623 0.7568 1.0
C C27 4 0.1589 0.9564 0.9990 1.0
C C28 4 0.1751 0.9814 0.4614 1.0
C C29 4 0.1811 0.1505 0.6986 1.0
C C30 4 0.2227 0.7373 0.5962 1.0
N N31 4 0.1209 0.2744 0.0968 1.0
N N32 4 0.2497 0.1378 0.9309 1.0
O O33 4 0.0285 0.6496 0.0788 1.0
O O34 4 0.0669 0.9543 0.6491 1.0
O O35 4 0.1558 0.0572 0.3394 1.0
O O36 4 0.2195 0.3819 0.8735 1.0
]
|
[0.23,0.23,0.284,0.213,0.234,0.235,0.377,0.336,0.165,0.289,0.322,0.331,0.584,0.683,0.429,0.429,0.196,0.171,0.516,0.196,1.0,0.968,0.82,0.777,0.772,0.707,0.577,0.464,0.332,0.327,0.315,0.305,0.287,0.275,0.261,0.26,0.241,0.228,0.223,0.222]
|
COD
|
2229880
|
C15H18MnN2O8
|
data_[Mn8H144C120N16O64]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [18.9148]
_cell_length_b [23.7112]
_cell_length_c [7.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnH18C15(NO4)2]
_chemical_formula_sum '[Mn8 H144 C120 N16 O64]'
_cell_volume [3529.6817]
_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
[
Mn Mn0 8 0.2147 0.1797 0.8346 1.0
H H1 8 0.0076 0.2387 0.5003 1.0
H H2 8 0.0152 0.4331 0.9866 1.0
H H3 8 0.0227 0.0905 0.5737 1.0
H H4 8 0.0287 0.0996 0.3886 1.0
H H5 8 0.0364 0.1685 0.7829 1.0
H H6 8 0.0395 0.1869 0.2419 1.0
H H7 8 0.0865 0.3929 0.4038 1.0
H H8 8 0.0996 0.0839 0.9583 1.0
H H9 8 0.1069 0.3770 0.8905 1.0
H H10 8 0.1084 0.0152 0.4309 1.0
H H11 8 0.1261 0.4972 0.5951 1.0
H H12 8 0.1780 0.4173 0.1703 1.0
H H13 8 0.1793 0.1937 0.4990 1.0
H H14 8 0.1820 0.4125 0.6518 1.0
H H15 8 0.1861 0.2025 0.1753 1.0
H H16 8 0.2106 0.0906 0.2923 1.0
H H17 8 0.2428 0.3037 0.6582 1.0
H H18 8 0.2466 0.3103 0.9999 1.0
C C19 8 0.0027 0.2777 0.5012 1.0
C C20 8 0.0109 0.3941 0.9908 1.0
C C21 8 0.0501 0.3700 0.4437 1.0
C C22 8 0.0570 0.3113 0.4375 1.0
C C23 8 0.0589 0.3018 0.9339 1.0
C C24 8 0.0657 0.3605 0.9316 1.0
C C25 8 0.1179 0.2648 0.8725 1.0
C C26 8 0.1221 0.2843 0.3620 1.0
C C27 8 0.1368 0.0647 0.9070 1.0
C C28 8 0.1697 0.4975 0.6499 1.0
C C29 8 0.2000 0.4514 0.1948 1.0
C C30 8 0.2022 0.0051 0.3143 1.0
C C31 8 0.2035 0.4460 0.6854 1.0
C C32 8 0.2326 0.0564 0.2682 1.0
C C33 8 0.2350 0.0467 0.7781 1.0
N N34 8 0.1397 0.0083 0.8950 1.0
N N35 8 0.1919 0.0902 0.8389 1.0
O O36 8 0.0406 0.0747 0.4780 1.0
O O37 8 0.1070 0.2120 0.8578 1.0
O O38 8 0.1201 0.2321 0.3305 1.0
O O39 8 0.1744 0.3159 0.3355 1.0
O O40 8 0.1779 0.2857 0.8428 1.0
O O41 8 0.2150 0.1815 0.5596 1.0
O O42 8 0.2183 0.1903 0.1080 1.0
O O43 4 0.0000 0.1435 0.7500 1.0
O O44 4 0.0000 0.1621 0.2500 1.0
]
|
[0.15,0.265,0.423,0.496,0.558,0.673,0.68,0.205,0.416,0.924,0.389,0.405,0.302,0.566,0.308,0.208,0.814,0.522,0.541,0.217,1.0,0.914,0.736,0.639,0.389,0.385,0.353,0.315,0.31,0.303,0.296,0.286,0.267,0.266,0.258,0.252,0.247,0.245,0.244,0.244]
|
COD
|
2208935
|
C28H30F2N8O12
|
data_[H60C56N16O24F4]
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 [P2_1/c]
_cell_length_a [12.6887]
_cell_length_b [5.1050]
_cell_length_c [26.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N4O6F]
_chemical_formula_sum '[H60 C56 N16 O24 F4]'
_cell_volume [1580.0573]
_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 0.0130 0.0700 0.8780 1.0
H H1 4 0.0396 0.1971 0.5378 1.0
H H2 4 0.0870 0.6880 0.6240 1.0
H H3 4 0.1010 0.6724 0.9377 1.0
H H4 4 0.1370 0.0356 0.2211 1.0
H H5 4 0.2126 0.0849 0.0454 1.0
H H6 4 0.2554 0.6072 0.9156 1.0
H H7 4 0.2752 0.0543 0.1832 1.0
H H8 4 0.3199 0.6619 0.3405 1.0
H H9 4 0.3365 0.6452 0.0831 1.0
H H10 4 0.3658 0.0352 0.0207 1.0
H H11 4 0.3820 0.1992 0.4587 1.0
H H12 4 0.3982 0.1430 0.2239 1.0
H H13 4 0.4154 0.6854 0.6330 1.0
H H14 4 0.4580 0.1667 0.6654 1.0
C C15 4 0.0420 0.0865 0.5105 1.0
C C16 4 0.1375 0.2336 0.2840 1.0
C C17 4 0.1380 0.1165 0.4940 1.0
C C18 4 0.1537 0.5409 0.9550 1.0
C C19 4 0.1760 0.1633 0.2467 1.0
C C20 4 0.1910 0.0684 0.8240 1.0
C C21 4 0.2197 0.1934 0.0188 1.0
C C22 4 0.2462 0.5028 0.9422 1.0
C C23 4 0.3114 0.1648 0.0042 1.0
C C24 4 0.3147 0.0737 0.6673 1.0
C C25 4 0.3192 0.2000 0.2049 1.0
C C26 4 0.3314 0.0334 0.7814 1.0
C C27 4 0.4079 0.6451 0.1154 1.0
C C28 4 0.4924 0.1069 0.4019 1.0
N N29 4 0.2728 0.2244 0.7450 1.0
N N30 4 0.2855 0.5371 0.3183 1.0
N N31 4 0.3234 0.1806 0.4670 1.0
N N32 4 0.4026 0.0558 0.6526 1.0
O O33 4 0.0460 0.5541 0.6164 1.0
O O34 4 0.1591 0.5073 0.3590 1.0
O O35 4 0.2333 0.5788 0.1509 1.0
O O36 4 0.4171 0.5507 0.8776 1.0
O O37 4 0.4174 0.5686 0.2808 1.0
O O38 4 0.4951 0.2496 0.4407 1.0
F F39 4 0.0426 0.1231 0.2860 1.0
]
|
[0.296,0.268,0.208,0.213,0.245,0.424,0.55,0.311,0.576,0.234,0.464,0.36,0.623,0.266,0.399,0.09,0.453,0.401,0.252,0.39,1.0,0.881,0.302,0.264,0.263,0.252,0.242,0.237,0.228,0.187,0.186,0.159,0.159,0.149,0.143,0.14,0.139,0.122,0.118,0.111]
|
COD
|
2237977
|
C20H25NO5
|
data_[H200C160N8O40]
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-42_1c]
_cell_length_a [22.4689]
_cell_length_b [22.4689]
_cell_length_c [8.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [H25C20NO5]
_chemical_formula_sum '[H200 C160 N8 O40]'
_cell_volume [4162.1470]
_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 0.0174 0.8579 0.6182 1.0
H H1 8 0.0183 0.2342 0.1134 1.0
H H2 8 0.0261 0.9163 0.5171 1.0
H H3 8 0.0305 0.3547 0.7617 1.0
H H4 8 0.0315 0.7420 0.6278 1.0
H H5 8 0.0316 0.4319 0.1793 1.0
H H6 8 0.0319 0.3361 0.5785 1.0
H H7 8 0.0397 0.5460 0.8425 1.0
H H8 8 0.0442 0.3327 0.1128 1.0
H H9 8 0.0613 0.6840 0.6981 1.0
H H10 8 0.0619 0.2954 0.7096 1.0
H H11 8 0.0816 0.8823 0.5853 1.0
H H12 8 0.1095 0.6149 0.9300 1.0
H H13 8 0.1151 0.1785 0.8594 1.0
H H14 8 0.1189 0.1461 0.0275 1.0
H H15 8 0.1248 0.8713 0.3468 1.0
H H16 8 0.1512 0.2529 0.4892 1.0
H H17 8 0.1585 0.6878 0.5490 1.0
H H18 8 0.1672 0.3271 0.3206 1.0
H H19 8 0.1677 0.2851 0.1687 1.0
H H20 8 0.1718 0.1861 0.9683 1.0
H H21 8 0.1722 0.2051 0.3617 1.0
H H22 8 0.1815 0.6910 0.8816 1.0
H H23 8 0.1912 0.7428 0.4727 1.0
H H24 8 0.2148 0.2782 0.7890 1.0
C C25 8 0.0042 0.8029 0.3302 1.0
C C26 8 0.0047 0.4037 0.2170 1.0
C C27 8 0.0118 0.3438 0.1760 1.0
C C28 8 0.0174 0.7648 0.1815 1.0
C C29 8 0.0279 0.7110 0.7092 1.0
C C30 8 0.0279 0.6994 0.2262 1.0
C C31 8 0.0292 0.3217 0.6879 1.0
C C32 8 0.0418 0.5794 0.3125 1.0
C C33 8 0.0424 0.8778 0.5409 1.0
C C34 8 0.0456 0.8416 0.3878 1.0
C C35 8 0.0536 0.2030 0.4068 1.0
C C36 8 0.0676 0.7913 0.0813 1.0
C C37 8 0.0735 0.7710 0.9131 1.0
C C38 8 0.0763 0.6803 0.3199 1.0
C C39 8 0.0831 0.6211 0.3651 1.0
C C40 8 0.1061 0.8309 0.1455 1.0
C C41 8 0.1412 0.1589 0.9346 1.0
C C42 8 0.1510 0.2424 0.3750 1.0
C C43 8 0.1682 0.7078 0.4494 1.0
C C44 8 0.1793 0.2889 0.2803 1.0
N N45 8 0.0968 0.8513 0.3012 1.0
O O46 8 0.0270 0.7368 0.8698 1.0
O O47 8 0.0696 0.1810 0.5357 1.0
O O48 8 0.0907 0.2363 0.3183 1.0
O O49 8 0.1141 0.7813 0.8189 1.0
O O50 8 0.1149 0.7243 0.3681 1.0
]
|
[0.087,0.429,0.429,0.407,0.407,0.098,0.154,0.154,0.426,0.27,0.27,0.301,0.301,0.663,0.175,0.329,0.212,0.329,0.236,0.23,1.0,0.697,0.694,0.678,0.676,0.657,0.604,0.594,0.504,0.496,0.472,0.422,0.419,0.419,0.41,0.396,0.381,0.381,0.281,0.259]
|
COD
|
2244196
|
C38H38FeN12O2
|
data_[Fe4H152C152N48O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [12.6854]
_cell_length_b [26.3150]
_cell_length_c [10.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [FeH38C38(N6O)2]
_chemical_formula_sum '[Fe4 H152 C152 N48 O8]'
_cell_volume [3555.5108]
_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 0.0000 0.0000 0.3240 1.0
H H1 8 0.0269 0.2734 0.4104 1.0
H H2 8 0.0604 0.4101 0.5997 1.0
H H3 8 0.0709 0.4508 0.3009 1.0
H H4 8 0.0791 0.1103 0.9420 1.0
H H5 8 0.0923 0.3106 0.6992 1.0
H H6 8 0.0971 0.3239 0.2494 1.0
H H7 8 0.1109 0.2610 0.0268 1.0
H H8 8 0.1399 0.0134 0.6668 1.0
H H9 8 0.1538 0.1548 0.2744 1.0
H H10 8 0.1575 0.2140 0.3088 1.0
H H11 8 0.1728 0.1722 0.4166 1.0
H H12 8 0.1805 0.4074 0.4407 1.0
H H13 8 0.1837 0.3325 0.7876 1.0
H H14 8 0.1983 0.1311 0.6613 1.0
H H15 8 0.2001 0.2193 0.0523 1.0
H H16 8 0.2086 0.2873 0.6915 1.0
H H17 8 0.2222 0.2650 0.9569 1.0
H H18 8 0.2415 0.0657 0.0102 1.0
H H19 8 0.2450 0.3590 0.1020 1.0
C C20 8 0.0027 0.1140 0.5907 1.0
C C21 8 0.0099 0.0776 0.1021 1.0
C C22 8 0.0194 0.2072 0.8593 1.0
C C23 8 0.0231 0.3232 0.2632 1.0
C C24 8 0.0444 0.1475 0.6874 1.0
C C25 8 0.0870 0.0893 0.0140 1.0
C C26 8 0.1009 0.4244 0.9689 1.0
C C27 8 0.1260 0.2096 0.8814 1.0
C C28 8 0.1439 0.4588 0.3039 1.0
C C29 8 0.1517 0.1507 0.7117 1.0
C C30 8 0.1677 0.3185 0.7045 1.0
C C31 8 0.1686 0.2416 0.9889 1.0
C C32 8 0.1751 0.0650 0.0514 1.0
C C33 8 0.1835 0.4957 0.2245 1.0
C C34 8 0.1858 0.4458 0.8926 1.0
C C35 8 0.1868 0.1804 0.3284 1.0
C C36 8 0.1947 0.1809 0.8056 1.0
C C37 8 0.2084 0.4332 0.3877 1.0
C C38 8 0.2093 0.0053 0.2340 1.0
N N39 8 0.0047 0.4455 0.9514 1.0
N N40 8 0.0480 0.0467 0.1903 1.0
N N41 8 0.0624 0.0794 0.5293 1.0
N N42 8 0.1022 0.3867 0.0544 1.0
N N43 8 0.1467 0.4826 0.8181 1.0
N N44 8 0.1519 0.0393 0.1587 1.0
O O45 8 0.1937 0.3536 0.6135 1.0
]
|
[0.5,0.5,0.348,0.348,0.62,0.378,0.346,0.254,0.276,0.634,0.602,0.437,0.464,0.773,0.801,0.368,0.413,0.902,0.902,0.969,1.0,0.954,0.412,0.408,0.376,0.307,0.302,0.286,0.279,0.2,0.191,0.163,0.162,0.157,0.15,0.121,0.117,0.114,0.114,0.114]
|
COD
|
2011126
|
C20H16Cl2O4S2
|
data_[H16C20S2Cl2O4]
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
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 [5.4859]
_cell_length_b [6.9595]
_cell_length_c [12.5211]
_cell_angle_alpha [98.6245]
_cell_angle_beta [93.5610]
_cell_angle_gamma [92.1740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10SClO2]
_chemical_formula_sum '[H16 C20 S2 Cl2 O4]'
_cell_volume [471.1854]
_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 0.0696 0.8119 0.4399 1.0
H H1 2 0.1072 0.0755 0.7379 1.0
H H2 2 0.1642 0.0845 0.0873 1.0
H H3 2 0.2635 0.9499 0.5200 1.0
H H4 2 0.3134 0.8934 0.3948 1.0
H H5 2 0.3452 0.3166 0.8549 1.0
H H6 2 0.4062 0.3261 0.2012 1.0
H H7 2 0.4326 0.3546 0.6512 1.0
C C8 2 0.2438 0.8469 0.4570 1.0
C C9 2 0.2545 0.0436 0.7738 1.0
C C10 2 0.3121 0.0531 0.1229 1.0
C C11 2 0.3299 0.8540 0.7583 1.0
C C12 2 0.3393 0.5782 0.5723 1.0
C C13 2 0.3745 0.6708 0.4824 1.0
C C14 2 0.3882 0.8637 0.1082 1.0
C C15 2 0.3958 0.1866 0.8423 1.0
C C16 2 0.4549 0.1954 0.1902 1.0
C C17 2 0.4620 0.4125 0.5889 1.0
S S18 2 0.1443 0.6695 0.6749 1.0
Cl Cl19 2 0.2084 0.6842 0.0243 1.0
O O20 2 0.0591 0.2411 0.3715 1.0
O O21 2 0.0969 0.5162 0.7377 1.0
]
|
[0.291,0.305,0.26,0.225,0.312,0.615,0.603,0.26,0.532,0.459,0.153,0.197,0.473,0.768,0.512,0.495,0.795,0.531,0.753,0.585,1.0,0.689,0.496,0.464,0.361,0.323,0.286,0.283,0.276,0.273,0.267,0.245,0.236,0.228,0.21,0.21,0.205,0.205,0.201,0.198]
|
COD
|
2243016
|
C17H23NO2
|
data_[H92C68N4O8]
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 [16.2512]
_cell_length_b [7.6859]
_cell_length_c [13.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C17NO2]
_chemical_formula_sum '[H92 C68 N4 O8]'
_cell_volume [1567.6034]
_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 0.0330 0.2317 0.6319 1.0
H H1 4 0.0372 0.0940 0.4688 1.0
H H2 4 0.0954 0.2350 0.3486 1.0
H H3 4 0.1570 0.5200 0.3857 1.0
H H4 4 0.1825 0.6799 0.9435 1.0
H H5 4 0.2192 0.5767 0.0546 1.0
H H6 4 0.2313 0.1990 0.3048 1.0
H H7 4 0.2728 0.1080 0.7949 1.0
H H8 4 0.2783 0.2250 0.1433 1.0
H H9 4 0.2979 0.6044 0.5107 1.0
H H10 4 0.3094 0.6801 0.8812 1.0
H H11 4 0.3305 0.2470 0.8709 1.0
H H12 4 0.3312 0.0750 0.2192 1.0
H H13 4 0.3406 0.7374 0.6044 1.0
H H14 4 0.3578 0.5540 0.9751 1.0
H H15 4 0.3944 0.0790 0.6982 1.0
H H16 4 0.4009 0.2303 0.0563 1.0
H H17 4 0.4207 0.6110 0.4372 1.0
H H18 4 0.4323 0.6947 0.8010 1.0
H H19 4 0.4458 0.2139 0.7835 1.0
H H20 4 0.4552 0.0950 0.1425 1.0
H H21 4 0.4735 0.7357 0.5258 1.0
H H22 4 0.4834 0.5600 0.8898 1.0
C C23 4 0.0599 0.2122 0.0824 1.0
C C24 4 0.0619 0.2088 0.4880 1.0
C C25 4 0.0958 0.0479 0.1043 1.0
C C26 4 0.0971 0.2061 0.9170 1.0
C C27 4 0.1040 0.5714 0.6935 1.0
C C28 4 0.1329 0.5347 0.5330 1.0
C C29 4 0.1330 0.0411 0.9375 1.0
C C30 4 0.1534 0.7315 0.6683 1.0
C C31 4 0.2159 0.6917 0.0197 1.0
C C32 4 0.2867 0.2327 0.8024 1.0
C C33 4 0.3042 0.7322 0.5281 1.0
C C34 4 0.3216 0.2049 0.2134 1.0
C C35 4 0.3481 0.6781 0.9544 1.0
C C36 4 0.4038 0.2049 0.7110 1.0
C C37 4 0.4317 0.7344 0.4530 1.0
C C38 4 0.4440 0.2228 0.1287 1.0
C C39 4 0.4734 0.6872 0.8737 1.0
N N40 4 0.1666 0.6989 0.5721 1.0
O O41 4 0.0803 0.5594 0.7729 1.0
O O42 4 0.1762 0.6423 0.2245 1.0
]
|
[0.525,0.532,0.539,0.884,0.406,0.668,0.425,0.203,0.469,0.674,0.171,0.326,0.316,0.389,0.364,0.724,0.18,0.287,0.579,0.766,1.0,0.811,0.778,0.631,0.572,0.476,0.459,0.406,0.382,0.381,0.365,0.352,0.351,0.334,0.313,0.303,0.303,0.238,0.209,0.198]
|
COD
|
2011793
|
H6Li2O6Sn
|
data_[Li4Sn2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1640]
_cell_length_b [5.4013]
_cell_length_c [10.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Sn(HO)6]
_chemical_formula_sum '[Li4 Sn2 H12 O12]'
_cell_volume [257.6316]
_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
[
Li Li0 4 0.0625 0.7374 0.6589 1.0
Sn Sn1 2 0.5000 0.0000 0.0000 1.0
H H2 4 0.0490 0.6590 0.3670 1.0
H H3 4 0.3010 0.1220 0.5470 1.0
H H4 4 0.4760 0.2470 0.7930 1.0
O O5 4 0.1201 0.6013 0.3381 1.0
O O6 4 0.2573 0.2304 0.5395 1.0
O O7 4 0.4139 0.7324 0.6360 1.0
]
|
[0.438,0.357,0.211,0.357,0.544,0.266,0.213,0.517,0.209,0.55,0.561,0.607,0.667,0.23,0.575,0.726,0.493,0.628,0.66,0.555,1.0,0.936,0.932,0.873,0.809,0.798,0.76,0.72,0.695,0.682,0.681,0.68,0.672,0.605,0.599,0.597,0.592,0.575,0.536,0.524]
|
COD
|
2211665
|
C30H25IN2O6S2
|
data_[H100C120S8I4N8O24]
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
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 [P2_1/c]
_cell_length_a [10.9098]
_cell_length_b [22.7150]
_cell_length_c [11.8579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C30S2I(NO3)2]
_chemical_formula_sum '[H100 C120 S8 I4 N8 O24]'
_cell_volume [2838.3029]
_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 0.0007 0.7086 0.6013 1.0
H H1 4 0.0131 0.1453 0.6221 1.0
H H2 4 0.0429 0.7390 0.7955 1.0
H H3 4 0.0447 0.5654 0.6878 1.0
H H4 4 0.0462 0.0360 0.1487 1.0
H H5 4 0.0650 0.6125 0.2253 1.0
H H6 4 0.0932 0.0240 0.6141 1.0
H H7 4 0.1245 0.6092 0.0485 1.0
H H8 4 0.1670 0.6894 0.5162 1.0
H H9 4 0.1927 0.5225 0.1874 1.0
H H10 4 0.2083 0.1866 0.6184 1.0
H H11 4 0.2157 0.0466 0.7104 1.0
H H12 4 0.2208 0.5097 0.9960 1.0
H H13 4 0.2215 0.5686 0.3844 1.0
H H14 4 0.2275 0.6136 0.7915 1.0
H H15 4 0.2505 0.0587 0.5241 1.0
H H16 4 0.2536 0.7500 0.4067 1.0
H H17 4 0.2670 0.1921 0.4416 1.0
H H18 4 0.3063 0.6382 0.2830 1.0
H H19 4 0.3407 0.5336 0.5658 1.0
H H20 4 0.3780 0.7057 0.6221 1.0
H H21 4 0.4137 0.2045 0.3103 1.0
H H22 4 0.4192 0.5630 0.8551 1.0
H H23 4 0.4528 0.0686 0.8556 1.0
H H24 4 0.4532 0.6706 0.1667 1.0
C C25 4 0.0103 0.6277 0.1556 1.0
C C26 4 0.0368 0.1473 0.5505 1.0
C C27 4 0.0450 0.6256 0.0508 1.0
C C28 4 0.0860 0.7137 0.6457 1.0
C C29 4 0.1060 0.1525 0.3433 1.0
C C30 4 0.1110 0.7317 0.7611 1.0
C C31 4 0.1209 0.0163 0.1909 1.0
C C32 4 0.1211 0.5437 0.7143 1.0
C C33 4 0.1531 0.1719 0.5485 1.0
C C34 4 0.1831 0.0165 0.6508 1.0
C C35 4 0.1850 0.7029 0.5946 1.0
C C36 4 0.1883 0.1750 0.4441 1.0
C C37 4 0.2309 0.5727 0.7759 1.0
C C38 4 0.2352 0.0462 0.2323 1.0
C C39 4 0.2359 0.7391 0.8267 1.0
C C40 4 0.2571 0.0188 0.5590 1.0
C C41 4 0.3050 0.5830 0.4165 1.0
C C42 4 0.3102 0.7119 0.6575 1.0
C C43 4 0.3343 0.7302 0.7736 1.0
C C44 4 0.3445 0.5429 0.8145 1.0
C C45 4 0.3473 0.0178 0.2926 1.0
C C46 4 0.3554 0.6243 0.3564 1.0
C C47 4 0.3760 0.5620 0.5245 1.0
C C48 4 0.3933 0.1156 0.2787 1.0
C C49 4 0.4185 0.5528 0.1212 1.0
C C50 4 0.4457 0.0622 0.3203 1.0
C C51 4 0.4508 0.1247 0.9900 1.0
C C52 4 0.4604 0.1733 0.2803 1.0
C C53 4 0.4776 0.6461 0.4021 1.0
C C54 4 0.4984 0.5828 0.5712 1.0
S S55 4 0.1480 0.1577 0.2102 1.0
S S56 4 0.4925 0.7410 0.8557 1.0
I I57 4 0.2649 0.1534 0.9177 1.0
N N58 4 0.2638 0.1067 0.2227 1.0
N N59 4 0.4695 0.1894 0.1608 1.0
O O60 4 0.0438 0.1382 0.1177 1.0
O O61 4 0.2048 0.2137 0.2039 1.0
O O62 4 0.3415 0.5914 0.0856 1.0
O O63 4 0.3900 0.0046 0.6113 1.0
O O64 4 0.4290 0.2054 0.6964 1.0
O O65 4 0.4965 0.7347 0.9770 1.0
]
|
[0.17,0.472,0.322,0.295,0.362,0.438,0.255,0.194,0.374,0.607,0.919,0.262,0.51,0.659,0.52,0.54,0.332,0.328,0.711,0.939,1.0,0.707,0.639,0.575,0.448,0.391,0.366,0.333,0.315,0.314,0.312,0.302,0.279,0.276,0.271,0.27,0.265,0.259,0.255,0.254]
|
COD
|
2104641
|
C5H13NO3
|
data_[H104C40N8O24]
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 [9.1517]
_cell_length_b [11.1659]
_cell_length_c [12.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C5NO3]
_chemical_formula_sum '[H104 C40 N8 O24]'
_cell_volume [1284.9398]
_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 0.0210 0.1417 0.5883 1.0
H H1 8 0.0456 0.6770 0.6337 1.0
H H2 8 0.1071 0.5748 0.5564 1.0
H H3 8 0.1110 0.0424 0.6527 1.0
H H4 8 0.1320 0.5649 0.6821 1.0
H H5 8 0.1323 0.0555 0.5269 1.0
H H6 8 0.1471 0.5312 0.3580 1.0
H H7 8 0.1592 0.1817 0.0121 1.0
H H8 8 0.1680 0.6754 0.0310 1.0
H H9 8 0.2054 0.1967 0.7716 1.0
H H10 8 0.2055 0.6908 0.2233 1.0
H H11 8 0.2109 0.0210 0.3530 1.0
H H12 8 0.2351 0.7249 0.4538 1.0
C C13 8 0.0721 0.1678 0.2193 1.0
C C14 8 0.1144 0.0991 0.5932 1.0
C C15 8 0.1256 0.6202 0.6218 1.0
C C16 8 0.2095 0.2444 0.2128 1.0
C C17 8 0.2488 0.2291 0.0191 1.0
N N18 8 0.2343 0.1870 0.6112 1.0
O O19 8 0.0081 0.6572 0.3595 1.0
O O20 8 0.0525 0.1230 0.3091 1.0
O O21 8 0.2138 0.0194 0.8674 1.0
]
|
[0.315,0.573,0.681,0.333,0.912,0.481,0.874,0.694,0.674,0.717,0.589,0.334,0.489,0.585,0.749,0.608,0.596,0.495,0.547,0.431,1.0,0.969,0.912,0.904,0.851,0.834,0.761,0.705,0.695,0.676,0.675,0.67,0.639,0.588,0.566,0.565,0.553,0.551,0.539,0.539]
|
COD
|
2203495
|
C26H28N4O10
|
data_[H28C26N4O10]
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 [4.9519]
_cell_length_b [10.8758]
_cell_length_c [12.9078]
_cell_angle_alpha [111.9850]
_cell_angle_beta [95.5780]
_cell_angle_gamma [94.0950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13N2O5]
_chemical_formula_sum '[H28 C26 N4 O10]'
_cell_volume [637.1661]
_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 0.0033 0.0729 0.2254 1.0
H H1 2 0.0421 0.3829 0.5517 1.0
H H2 2 0.0844 0.2174 0.1317 1.0
H H3 2 0.1200 0.6786 0.1999 1.0
H H4 2 0.1234 0.2879 0.6162 1.0
H H5 2 0.1276 0.7607 0.4833 1.0
H H6 2 0.1389 0.0338 0.4078 1.0
H H7 2 0.2954 0.3843 0.4187 1.0
H H8 2 0.3526 0.5146 0.0836 1.0
H H9 2 0.3569 0.0938 0.5195 1.0
H H10 2 0.3574 0.4077 0.8489 1.0
H H11 2 0.3925 0.7486 0.2860 1.0
H H12 2 0.4503 0.0756 0.3998 1.0
H H13 2 0.4514 0.6515 0.7531 1.0
C C14 2 0.0541 0.2902 0.5433 1.0
C C15 2 0.0698 0.8486 0.8949 1.0
C C16 2 0.1183 0.9351 0.8390 1.0
C C17 2 0.1893 0.7697 0.0485 1.0
C C18 2 0.2454 0.8593 0.9882 1.0
C C19 2 0.3013 0.0979 0.4460 1.0
C C20 2 0.3198 0.7001 0.2054 1.0
C C21 2 0.3408 0.0312 0.8768 1.0
C C22 2 0.3413 0.2965 0.4035 1.0
C C23 2 0.3893 0.1225 0.8174 1.0
C C24 2 0.4386 0.4963 0.2358 1.0
C C25 2 0.4498 0.5713 0.1592 1.0
C C26 2 0.4761 0.9562 0.0283 1.0
N N27 2 0.2389 0.2314 0.4618 1.0
N N28 2 0.3746 0.7871 0.1433 1.0
O O29 2 0.0095 0.3139 0.9804 1.0
O O30 2 0.2343 0.1185 0.7364 1.0
O O31 2 0.3318 0.5331 0.3207 1.0
O O32 2 0.4388 0.6131 0.7983 1.0
O O33 2 0.4929 0.2513 0.3305 1.0
]
|
[0.34,0.233,0.278,0.27,0.293,0.279,0.223,0.324,0.439,0.457,0.278,0.845,0.587,0.201,0.65,0.412,0.632,0.409,0.918,0.499,1.0,0.863,0.757,0.734,0.674,0.641,0.516,0.505,0.385,0.375,0.278,0.271,0.268,0.264,0.262,0.257,0.255,0.248,0.241,0.226]
|
COD
|
2226912
|
C24H16Br2N6Zn
|
data_[Zn2H32C48Br4N12]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3985]
_cell_length_b [10.5378]
_cell_length_c [12.3034]
_cell_angle_alpha [64.8980]
_cell_angle_beta [83.1870]
_cell_angle_gamma [77.9010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH16C24(BrN3)2]
_chemical_formula_sum '[Zn2 H32 C48 Br4 N12]'
_cell_volume [1193.0530]
_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 0.3050 0.6235 0.2873 1.0
H H1 2 0.0254 0.5604 0.7419 1.0
H H2 2 0.0550 0.8097 0.9036 1.0
H H3 2 0.0837 0.3210 0.4388 1.0
H H4 2 0.1346 0.9331 0.4811 1.0
H H5 2 0.1516 0.4439 0.0696 1.0
H H6 2 0.2289 0.7674 0.7796 1.0
H H7 2 0.2507 0.4850 0.7395 1.0
H H8 2 0.2749 0.0302 0.0174 1.0
H H9 2 0.3067 0.2706 0.1893 1.0
H H10 2 0.3587 0.8547 0.4983 1.0
H H11 2 0.3598 0.0784 0.6918 1.0
H H12 2 0.3629 0.5265 0.5590 1.0
H H13 2 0.3737 0.0629 0.1635 1.0
H H14 2 0.4352 0.6636 0.8573 1.0
H H15 2 0.4644 0.6149 0.0560 1.0
H H16 2 0.4724 0.9249 0.6087 1.0
C C17 2 0.0070 0.6487 0.5619 1.0
C C18 2 0.0232 0.7426 0.3347 1.0
C C19 2 0.0561 0.7449 0.1420 1.0
C C20 2 0.0722 0.5775 0.6693 1.0
C C21 2 0.0799 0.2101 0.8729 1.0
C C22 2 0.0814 0.6735 0.4554 1.0
C C23 2 0.1009 0.1719 0.6992 1.0
C C24 2 0.1384 0.7670 0.9340 1.0
C C25 2 0.1517 0.2208 0.9655 1.0
C C26 2 0.1600 0.7269 0.0537 1.0
C C27 2 0.1751 0.3588 0.0604 1.0
C C28 2 0.1800 0.9612 0.5255 1.0
C C29 2 0.1801 0.0874 0.6368 1.0
C C30 2 0.2060 0.5322 0.6681 1.0
C C31 2 0.2423 0.7429 0.8600 1.0
C C32 2 0.2494 0.1128 0.0304 1.0
C C33 2 0.2693 0.2565 0.1313 1.0
C C34 2 0.2724 0.5579 0.5598 1.0
C C35 2 0.3082 0.1332 0.1165 1.0
C C36 2 0.3150 0.9138 0.5348 1.0
C C37 2 0.3156 0.0461 0.6499 1.0
C C38 2 0.3646 0.6829 0.9052 1.0
C C39 2 0.3806 0.6514 0.0252 1.0
C C40 2 0.3823 0.9565 0.5994 1.0
Br Br41 2 0.3703 0.3714 0.3572 1.0
Br Br42 2 0.4764 0.7535 0.2559 1.0
N N43 2 0.1014 0.7150 0.2497 1.0
N N44 2 0.1123 0.0445 0.5766 1.0
N N45 2 0.1146 0.3429 0.9781 1.0
N N46 2 0.1520 0.1584 0.7992 1.0
N N47 2 0.2112 0.6271 0.4541 1.0
N N48 2 0.2800 0.6715 0.0978 1.0
]
|
[0.242,0.416,0.351,0.42,0.216,0.543,0.484,0.239,0.461,0.494,0.326,0.26,0.272,0.366,0.302,0.492,0.407,0.539,0.543,0.518,1.0,0.906,0.897,0.86,0.856,0.842,0.815,0.807,0.783,0.724,0.716,0.714,0.696,0.689,0.683,0.678,0.674,0.67,0.641,0.632]
|
COD
|
2216807
|
C13H22NO4P
|
data_[P16H352C208N16O64]
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 [I4_1/a]
_cell_length_a [21.8960]
_cell_length_b [21.8960]
_cell_length_c [14.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [PH22C13NO4]
_chemical_formula_sum '[P16 H352 C208 N16 O64]'
_cell_volume [6740.3741]
_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
[
P P0 16 0.0583 0.1264 0.4150 1.0
H H1 16 0.0040 0.1025 0.5929 1.0
H H2 16 0.0057 0.2879 0.9435 1.0
H H3 16 0.0086 0.0805 0.9164 1.0
H H4 16 0.0175 0.4229 0.4877 1.0
H H5 16 0.0220 0.2532 0.3880 1.0
H H6 16 0.0225 0.1692 0.7156 1.0
H H7 16 0.0256 0.1469 0.8823 1.0
H H8 16 0.0374 0.1931 0.5385 1.0
H H9 16 0.0457 0.3088 0.2544 1.0
H H10 16 0.0472 0.4524 0.0112 1.0
H H11 16 0.0557 0.3834 0.1158 1.0
H H12 16 0.0608 0.2500 0.1951 1.0
H H13 16 0.0653 0.0775 0.5995 1.0
H H14 16 0.0855 0.3928 0.2162 1.0
H H15 16 0.0891 0.1430 0.7223 1.0
H H16 16 0.0965 0.3160 0.5810 1.0
H H17 16 0.1010 0.3282 0.8076 1.0
H H18 16 0.1067 0.2731 0.2727 1.0
H H19 16 0.1260 0.8728 0.1204 1.0
H H20 16 0.1377 0.2330 0.8509 1.0
H H21 16 0.1925 0.7002 0.8915 1.0
H H22 16 0.2191 0.2586 0.1237 1.0
C C23 16 0.0001 0.2271 0.2283 0.38
C C24 16 0.0255 0.0848 0.7733 1.0
C C25 16 0.0317 0.2293 0.3319 0.7
C C26 16 0.0350 0.1039 0.8746 1.0
C C27 16 0.0363 0.0537 0.9523 0.2
C C28 16 0.0471 0.1327 0.7074 1.0
C C29 16 0.0586 0.1903 0.2522 0.3
C C30 16 0.0643 0.2691 0.2564 0.62
C C31 16 0.0652 0.1581 0.5350 1.0
C C32 16 0.0916 0.3971 0.1489 0.8
C C33 16 0.1285 0.1815 0.5592 1.0
C C34 16 0.1370 0.2439 0.5751 1.0
C C35 16 0.1425 0.3228 0.8184 1.0
C C36 16 0.1644 0.2656 0.8436 1.0
C C37 16 0.1944 0.2659 0.5988 1.0
C C38 16 0.2264 0.7576 0.3922 1.0
N N39 16 0.0431 0.1118 0.6061 1.0
O O40 16 0.0045 0.3956 0.8468 1.0
O O41 16 0.0720 0.1852 0.3527 1.0
O O42 16 0.0832 0.3907 0.6461 1.0
O O43 16 0.0871 0.2810 0.5666 1.0
]
|
[0.255,0.356,0.312,0.356,0.48,0.386,0.201,0.236,0.266,0.228,0.284,0.362,0.312,0.281,0.246,0.832,0.286,0.767,0.757,0.292,1.0,0.986,0.448,0.395,0.35,0.312,0.264,0.251,0.235,0.233,0.197,0.193,0.179,0.174,0.164,0.151,0.14,0.13,0.129,0.127]
|
COD
|
2240497
|
C8H15FeN3O8S
|
data_[Fe8H120C64S8N24O64]
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
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 [11.7410]
_cell_length_b [20.3130]
_cell_length_c [12.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH15C8SN3O8]
_chemical_formula_sum '[Fe8 H120 C64 S8 N24 O64]'
_cell_volume [2975.4628]
_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
[
Fe Fe0 8 0.2220 0.6494 0.0498 1.0
H H1 8 0.0523 0.1879 0.4548 1.0
H H2 8 0.0603 0.5235 0.8314 1.0
H H3 8 0.0670 0.1910 0.0920 1.0
H H4 8 0.0680 0.1752 0.9900 1.0
H H5 8 0.0915 0.0107 0.0858 1.0
H H6 8 0.1150 0.0753 0.6601 1.0
H H7 8 0.1170 0.7387 0.5470 1.0
H H8 8 0.1320 0.7420 0.9481 1.0
H H9 8 0.1580 0.6292 0.8560 1.0
H H10 8 0.1720 0.7014 0.2270 1.0
H H11 8 0.1734 0.5955 0.6407 1.0
H H12 8 0.2247 0.1423 0.4107 1.0
H H13 8 0.2293 0.0346 0.3484 1.0
H H14 8 0.2300 0.2239 0.2140 1.0
H H15 8 0.2400 0.1485 0.8480 1.0
C C16 8 0.0406 0.5494 0.1146 1.0
C C17 8 0.0542 0.1448 0.4299 1.0
C C18 8 0.0600 0.0195 0.3569 1.0
C C19 8 0.1510 0.5171 0.1182 1.0
C C20 8 0.1580 0.1180 0.4037 1.0
C C21 8 0.1604 0.0542 0.3667 1.0
C C22 8 0.1681 0.0029 0.0999 1.0
C C23 8 0.2129 0.5563 0.6305 1.0
S S24 8 0.0228 0.1974 0.7497 1.0
N N25 8 0.0452 0.6117 0.0788 1.0
N N26 8 0.1734 0.0464 0.6429 1.0
N N27 8 0.2469 0.5487 0.0931 1.0
O O28 8 0.0060 0.6364 0.8073 1.0
O O29 8 0.0242 0.6942 0.6415 1.0
O O30 8 0.0274 0.7457 0.3080 1.0
O O31 8 0.1008 0.1692 0.0438 1.0
O O32 8 0.1466 0.2039 0.7537 1.0
O O33 8 0.1627 0.7433 0.9975 1.0
O O34 8 0.2184 0.6914 0.2053 1.0
O O35 8 0.2241 0.6261 0.8831 1.0
]
|
[0.352,0.271,0.231,0.292,0.437,0.526,0.265,0.185,0.15,0.643,0.523,0.257,0.522,0.429,0.561,0.59,0.226,0.403,0.374,0.348,1.0,0.793,0.43,0.353,0.336,0.331,0.33,0.315,0.295,0.266,0.239,0.226,0.222,0.198,0.196,0.196,0.179,0.178,0.17,0.168]
|
COD
|
2200297
|
C34H30Ni2P2S2
|
data_[Ni8P8H120C136S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4231]
_cell_length_b [14.5514]
_cell_length_c [22.2014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiPH15C17S]
_chemical_formula_sum '[Ni8 P8 H120 C136 S8]'
_cell_volume [3034.6042]
_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
[
Ni Ni0 4 0.0086 0.7343 0.7654 1.0
Ni Ni1 4 0.1475 0.6428 0.6292 1.0
P P2 4 0.0312 0.7313 0.1159 1.0
P P3 4 0.2369 0.7270 0.7643 1.0
H H4 4 0.0177 0.0088 0.1853 1.0
H H5 4 0.0311 0.5346 0.1024 1.0
H H6 4 0.0512 0.6462 0.8747 1.0
H H7 4 0.0633 0.1943 0.1227 1.0
H H8 4 0.0668 0.2436 0.0093 1.0
H H9 4 0.0816 0.0519 0.7103 1.0
H H10 4 0.0903 0.5775 0.5115 1.0
H H11 4 0.1019 0.0587 0.9140 1.0
H H12 4 0.1383 0.0709 0.5428 1.0
H H13 4 0.1850 0.5388 0.7929 1.0
H H14 4 0.2330 0.7397 0.0246 1.0
H H15 4 0.2517 0.1856 0.2110 1.0
H H16 4 0.2550 0.6971 0.3834 1.0
H H17 4 0.2649 0.2419 0.3566 1.0
H H18 4 0.2676 0.1571 0.7639 1.0
H H19 4 0.2827 0.2152 0.0633 1.0
H H20 4 0.2843 0.0195 0.1705 1.0
H H21 4 0.2916 0.0210 0.4740 1.0
H H22 4 0.3116 0.0792 0.3424 1.0
H H23 4 0.3251 0.5288 0.5632 1.0
H H24 4 0.3299 0.5595 0.4273 1.0
H H25 4 0.3380 0.6326 0.9640 1.0
H H26 4 0.3668 0.0940 0.6148 1.0
H H27 4 0.3779 0.6075 0.2247 1.0
H H28 4 0.4312 0.0520 0.8706 1.0
H H29 4 0.4548 0.0279 0.7702 1.0
H H30 4 0.4628 0.5511 0.1116 1.0
H H31 4 0.4804 0.2318 0.9116 1.0
H H32 4 0.4891 0.2088 0.0141 1.0
H H33 4 0.4929 0.2116 0.6636 1.0
C C34 4 0.0002 0.5475 0.5949 1.0
C C35 4 0.0240 0.1695 0.6543 1.0
C C36 4 0.0648 0.5093 0.6493 1.0
C C37 4 0.0875 0.2429 0.1523 1.0
C C38 4 0.0930 0.5550 0.0746 1.0
C C39 4 0.0988 0.1164 0.7007 1.0
C C40 4 0.1063 0.5569 0.5535 1.0
C C41 4 0.1195 0.6481 0.0697 1.0
C C42 4 0.1427 0.2458 0.4274 1.0
C C43 4 0.1497 0.2411 0.9892 1.0
C C44 4 0.1571 0.0085 0.5390 1.0
C C45 4 0.1908 0.2388 0.2004 1.0
C C46 4 0.2009 0.1738 0.7295 1.0
C C47 4 0.2105 0.5029 0.6404 1.0
C C48 4 0.2128 0.6774 0.0283 1.0
C C49 4 0.2336 0.5295 0.5813 1.0
C C50 4 0.2484 0.5214 0.9980 1.0
C C51 4 0.2676 0.2500 0.8982 1.0
C C52 4 0.2751 0.5503 0.8116 1.0
C C53 4 0.2765 0.6130 0.9921 1.0
C C54 4 0.2793 0.2240 0.0217 1.0
C C55 4 0.2946 0.6521 0.3602 1.0
C C56 4 0.3084 0.6672 0.2989 1.0
C C57 4 0.3322 0.6378 0.8095 1.0
C C58 4 0.3400 0.5698 0.3865 1.0
C C59 4 0.3511 0.0207 0.3411 1.0
C C60 4 0.3684 0.5987 0.2657 1.0
C C61 4 0.3969 0.2336 0.9313 1.0
C C62 4 0.4002 0.5029 0.3526 1.0
C C63 4 0.4024 0.2203 0.9924 1.0
C C64 4 0.4142 0.5173 0.2929 1.0
C C65 4 0.4571 0.0827 0.6333 1.0
C C66 4 0.4672 0.6532 0.8374 1.0
C C67 4 0.4858 0.0039 0.3687 1.0
S S68 4 0.0070 0.1613 0.3063 1.0
S S69 4 0.3208 0.7156 0.6815 1.0
]
|
[0.272,0.336,0.249,0.148,0.405,0.392,0.316,0.171,0.464,0.526,0.221,0.607,0.197,0.248,0.557,0.656,0.41,0.652,0.143,0.615,1.0,0.933,0.834,0.694,0.672,0.634,0.559,0.557,0.536,0.526,0.526,0.518,0.506,0.455,0.448,0.427,0.403,0.402,0.399,0.396]
|
COD
|
2018781
|
C36H53N7O6
|
data_[H424C288N56O48]
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 [10.4235]
_cell_length_b [19.1651]
_cell_length_c [37.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H53C36N7O6]
_chemical_formula_sum '[H424 C288 N56 O48]'
_cell_volume [7449.4669]
_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 0.0005 0.0581 0.8201 0.25
H H1 4 0.0007 0.2598 0.6874 1.0
H H2 4 0.0010 0.0779 0.3394 1.0
H H3 4 0.0067 0.6222 0.1243 1.0
H H4 4 0.0140 0.3348 0.6185 1.0
H H5 4 0.0172 0.3451 0.5560 1.0
H H6 4 0.0177 0.0676 0.7563 0.75
H H7 4 0.0225 0.8407 0.5390 0.3
H H8 4 0.0225 0.4241 0.8759 1.0
H H9 4 0.0249 0.4795 0.4431 1.0
H H10 4 0.0289 0.1836 0.6672 1.0
H H11 4 0.0337 0.8324 0.4672 0.7
H H12 4 0.0369 0.2653 0.4978 1.0
H H13 4 0.0389 0.2181 0.4391 1.0
H H14 4 0.0425 0.0018 0.2760 1.0
H H15 4 0.0466 0.2248 0.8096 1.0
H H16 4 0.0476 0.2504 0.1355 1.0
H H17 4 0.0498 0.1144 0.2609 0.7
H H18 4 0.0525 0.4769 0.7290 0.25
H H19 4 0.0526 0.6491 0.7386 0.25
H H20 4 0.0542 0.6139 0.6737 0.75
H H21 4 0.0566 0.2952 0.4233 1.0
H H22 4 0.0567 0.1129 0.1865 1.0
H H23 4 0.0586 0.6403 0.2885 1.0
H H24 4 0.0616 0.3411 0.4813 1.0
H H25 4 0.0623 0.3206 0.0340 0.3
H H26 4 0.0627 0.3115 0.3025 1.0
H H27 4 0.0631 0.3188 0.9607 0.7
H H28 4 0.0700 0.0349 0.7931 0.75
H H29 4 0.0727 0.7747 0.0561 1.0
H H30 4 0.0731 0.4577 0.1439 1.0
H H31 4 0.0737 0.1017 0.7627 0.25
H H32 4 0.0758 0.1187 0.2610 0.3
H H33 4 0.0811 0.4407 0.2757 1.0
H H34 4 0.0811 0.3482 0.8231 1.0
H H35 4 0.0830 0.9303 0.1160 1.0
H H36 4 0.0846 0.4651 0.7291 0.75
H H37 4 0.0870 0.7905 0.3036 1.0
H H38 4 0.0885 0.0562 0.5677 1.0
H H39 4 0.0886 0.7553 0.6159 1.0
H H40 4 0.0904 0.1355 0.6159 1.0
H H41 4 0.0906 0.5270 0.5701 1.0
H H42 4 0.0956 0.6151 0.3535 1.0
H H43 4 0.0985 0.4643 0.9673 1.0
H H44 4 0.0996 0.1890 0.7737 1.0
H H45 4 0.1006 0.6788 0.9669 1.0
H H46 4 0.1019 0.1393 0.3466 1.0
H H47 4 0.1020 0.0912 0.0259 1.0
H H48 4 0.1020 0.9410 0.5227 0.3
H H49 4 0.1054 0.4866 0.8594 1.0
H H50 4 0.1077 0.2743 0.9999 0.3
H H51 4 0.1082 0.9284 0.5239 0.7
H H52 4 0.1113 0.2750 0.9951 0.7
H H53 4 0.1141 0.8176 0.5063 0.3
H H54 4 0.1147 0.6447 0.7098 0.75
H H55 4 0.1156 0.3412 0.0970 1.0
H H56 4 0.1175 0.8138 0.5023 0.7
H H57 4 0.1202 0.0065 0.1302 1.0
H H58 4 0.1206 0.1676 0.8826 1.0
H H59 4 0.1226 0.1325 0.5530 1.0
H H60 4 0.1243 0.3704 0.1772 1.0
H H61 4 0.1245 0.3080 0.8863 1.0
H H62 4 0.1281 0.8219 0.5925 1.0
H H63 4 0.1310 0.5987 0.6865 0.25
H H64 4 0.1312 0.4060 0.5587 1.0
H H65 4 0.1336 0.4596 0.8992 1.0
H H66 4 0.1346 0.9539 0.4020 1.0
H H67 4 0.1407 0.9317 0.2181 0.7
H H68 4 0.1429 0.0029 0.7223 0.3
H H69 4 0.1446 0.6310 0.7993 1.0
H H70 4 0.1459 0.0996 0.4257 1.0
H H71 4 0.1469 0.9243 0.4529 1.0
H H72 4 0.1470 0.5030 0.3965 1.0
H H73 4 0.1511 0.1638 0.8121 1.0
H H74 4 0.1520 0.9518 0.2110 0.3
H H75 4 0.1559 0.9896 0.7218 0.7
H H76 4 0.1560 0.8960 0.0509 1.0
H H77 4 0.1582 0.2622 0.5849 1.0
H H78 4 0.1596 0.8435 0.6550 1.0
H H79 4 0.1607 0.0231 0.6309 1.0
H H80 4 0.1609 0.4121 0.8068 1.0
H H81 4 0.1623 0.9951 0.4759 1.0
H H82 4 0.1727 0.7073 0.7791 1.0
H H83 4 0.1728 0.2167 0.1856 1.0
H H84 4 0.1764 0.2297 0.0768 1.0
H H85 4 0.1794 0.9250 0.2510 0.3
H H86 4 0.1827 0.9787 0.7627 0.3
H H87 4 0.1924 0.3005 0.7280 1.0
H H88 4 0.1983 0.0066 0.8607 1.0
H H89 4 0.1989 0.3741 0.0216 0.7
H H90 4 0.1989 0.4951 0.0314 1.0
H H91 4 0.1996 0.0013 0.3289 1.0
H H92 4 0.2037 0.0684 0.1965 0.3
H H93 4 0.2057 0.1983 0.9371 1.0
H H94 4 0.2081 0.1494 0.1333 1.0
H H95 4 0.2105 0.9342 0.8395 1.0
H H96 4 0.2108 0.7168 0.5671 1.0
H H97 4 0.2110 0.4358 0.6228 1.0
H H98 4 0.2113 0.9433 0.2561 0.7
H H99 4 0.2116 0.3665 0.9737 0.3
H H100 4 0.2163 0.7300 0.6740 1.0
H H101 4 0.2190 0.7603 0.8323 1.0
H H102 4 0.2262 0.0324 0.0760 1.0
H H103 4 0.2277 0.6769 0.0875 1.0
H H104 4 0.2288 0.3381 0.8126 1.0
H H105 4 0.2291 0.7049 0.3752 1.0
H H106 4 0.2296 0.9472 0.9184 1.0
H H107 4 0.2329 0.0282 0.1933 0.7
H H108 4 0.2330 0.8821 0.7263 0.3
H H109 4 0.2340 0.4248 0.4888 1.0
H H110 4 0.2340 0.1585 0.6062 1.0
H H111 4 0.2340 0.9527 0.0281 1.0
H H112 4 0.2349 0.3863 0.0151 0.3
H H113 4 0.2350 0.6307 0.8622 1.0
H H114 4 0.2370 0.5770 0.7425 1.0
H H115 4 0.2375 0.3436 0.9088 1.0
H H116 4 0.2381 0.0794 0.6542 1.0
H H117 4 0.2409 0.9115 0.7638 0.7
H H118 4 0.2436 0.3793 0.9803 0.7
H H119 4 0.2438 0.2360 0.4673 1.0
H H120 4 0.2441 0.2710 0.5061 1.0
H H121 4 0.2445 0.8730 0.8991 1.0
H H122 4 0.2467 0.3494 0.1190 1.0
H H123 4 0.2478 0.2864 0.6690 1.0
H H124 4 0.2494 0.8691 0.7264 0.7
C C125 4 0.0004 0.1008 0.2070 1.0
C C126 4 0.0050 0.5574 0.7184 0.75
C C127 4 0.0054 0.5365 0.5038 1.0
C C128 4 0.0100 0.1266 0.7777 0.25
C C129 4 0.0152 0.7883 0.2032 1.0
C C130 4 0.0204 0.2677 0.4430 1.0
C C131 4 0.0243 0.5708 0.4133 1.0
C C132 4 0.0271 0.5625 0.5693 1.0
C C133 4 0.0283 0.0780 0.9634 1.0
C C134 4 0.0339 0.5020 0.0821 1.0
C C135 4 0.0346 0.7150 0.8215 1.0
C C136 4 0.0348 0.0197 0.0604 1.0
C C137 4 0.0357 0.3097 0.2323 1.0
C C138 4 0.0360 0.6245 0.6992 0.75
C C139 4 0.0372 0.8451 0.5128 0.3
C C140 4 0.0415 0.8799 0.3533 1.0
C C141 4 0.0425 0.8401 0.4933 0.7
C C142 4 0.0495 0.7803 0.2389 1.0
C C143 4 0.0513 0.1020 0.3578 1.0
C C144 4 0.0516 0.0079 0.2495 1.0
C C145 4 0.0531 0.9196 0.5024 1.0
C C146 4 0.0558 0.3382 0.1683 1.0
C C147 4 0.0600 0.5741 0.6987 0.25
C C148 4 0.0699 0.9849 0.3903 1.0
C C149 4 0.0751 0.4912 0.2690 1.0
C C150 4 0.0761 0.1810 0.7989 1.0
C C151 4 0.0777 0.3209 0.0078 0.3
C C152 4 0.0780 0.3207 0.9869 0.7
C C153 4 0.0793 0.2907 0.4779 1.0
C C154 4 0.0812 0.0847 0.2407 1.0
C C155 4 0.0871 0.4443 0.9919 1.0
C C156 4 0.0922 0.3636 0.5692 1.0
C C157 4 0.0923 0.1438 0.9035 1.0
C C158 4 0.0925 0.3569 0.6090 1.0
C C159 4 0.0932 0.5746 0.0060 1.0
C C160 4 0.1003 0.4252 0.6633 1.0
C C161 4 0.1024 0.9571 0.4692 1.0
C C162 4 0.1078 0.4455 0.8750 1.0
C C163 4 0.1111 0.5006 0.0209 1.0
C C164 4 0.1157 0.5090 0.7175 1.0
C C165 4 0.1170 0.2824 0.1440 1.0
C C166 4 0.1407 0.0504 0.3759 1.0
C C167 4 0.1418 0.6826 0.8008 1.0
C C168 4 0.1424 0.5207 0.3299 1.0
C C169 4 0.1449 0.1615 0.9362 1.0
C C170 4 0.1492 0.9672 0.1150 1.0
C C171 4 0.1540 0.0936 0.5681 1.0
C C172 4 0.1568 0.5763 0.3590 1.0
C C173 4 0.1619 0.7845 0.6082 1.0
C C174 4 0.1638 0.9927 0.0760 1.0
C C175 4 0.1653 0.3708 0.8222 1.0
C C176 4 0.1668 0.9670 0.2360 1.0
C C177 4 0.1668 0.4867 0.6815 1.0
C C178 4 0.1669 0.7154 0.8362 1.0
C C179 4 0.1685 0.3787 0.9966 1.0
C C180 4 0.1732 0.1188 0.6061 1.0
C C181 4 0.1753 0.6924 0.8991 1.0
C C182 4 0.1794 0.3124 0.5871 1.0
C C183 4 0.1809 0.3155 0.1110 1.0
C C184 4 0.1884 0.5141 0.2465 1.0
C C185 4 0.1911 0.6614 0.9664 1.0
C C186 4 0.1967 0.7317 0.1869 1.0
C C187 4 0.2049 0.3927 0.8602 1.0
C C188 4 0.2093 0.0857 0.4077 1.0
C C189 4 0.2099 0.3292 0.8848 1.0
C C190 4 0.2137 0.9864 0.7379 0.3
C C191 4 0.2154 0.0751 0.2226 0.3
C C192 4 0.2154 0.2389 0.1648 1.0
C C193 4 0.2189 0.9345 0.0526 1.0
C C194 4 0.2212 0.0888 0.2395 0.7
C C195 4 0.2213 0.6415 0.9282 1.0
C C196 4 0.2224 0.2791 0.4806 1.0
C C197 4 0.2245 0.0613 0.6296 1.0
C C198 4 0.2247 0.8174 0.6411 1.0
C C199 4 0.2306 0.7235 0.2223 1.0
C C200 4 0.2421 0.0255 0.3488 1.0
C C201 4 0.2437 0.2600 0.0872 1.0
C C202 4 0.2476 0.9773 0.7191 0.7
N N203 4 0.0042 0.0950 0.9003 1.0
N N204 4 0.0050 0.9449 0.3623 1.0
N N205 4 0.0110 0.8077 0.3010 1.0
N N206 4 0.0138 0.4853 0.0476 1.0
N N207 4 0.0553 0.0546 0.0261 1.0
N N208 4 0.0728 0.5365 0.3007 1.0
N N209 4 0.0897 0.7640 0.1766 1.0
N N210 4 0.1136 0.1287 0.9666 1.0
N N211 4 0.1182 0.5442 0.3926 1.0
N N212 4 0.1447 0.4116 0.6306 1.0
N N213 4 0.1574 0.7486 0.2489 1.0
N N214 4 0.1967 0.5992 0.9886 1.0
N N215 4 0.1987 0.6711 0.8657 1.0
N N216 4 0.2203 0.5329 0.7397 1.0
O O217 4 0.0077 0.1061 0.4909 1.0
O O218 4 0.0146 0.3934 0.6790 1.0
O O219 4 0.0176 0.1302 0.0898 1.0
O O220 4 0.0840 0.4890 0.5056 1.0
O O221 4 0.1224 0.7465 0.9076 1.0
O O222 4 0.1363 0.5283 0.0916 1.0
O O223 4 0.1419 0.3340 0.2401 1.0
O O224 4 0.1439 0.8532 0.3623 1.0
O O225 4 0.1942 0.4631 0.3335 1.0
O O226 4 0.1943 0.5736 0.2348 1.0
O O227 4 0.2230 0.4113 0.4203 1.0
O O228 4 0.2469 0.4836 0.1673 1.0
]
|
[0.23,0.319,0.23,0.214,0.214,0.246,0.211,0.226,0.246,0.197,0.197,0.222,0.222,0.228,0.228,0.107,0.098,0.203,0.203,0.203,1.0,0.974,0.949,0.925,0.911,0.852,0.849,0.821,0.795,0.739,0.715,0.691,0.681,0.678,0.663,0.656,0.641,0.603,0.603,0.566]
|
COD
|
2215055
|
C15H13NO5
|
data_[H52C60N4O20]
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 [8.1049]
_cell_length_b [14.0840]
_cell_length_c [12.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15NO5]
_chemical_formula_sum '[H52 C60 N4 O20]'
_cell_volume [1322.4444]
_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 0.0015 0.0595 0.6133 1.0
H H1 4 0.0726 0.0420 0.4266 1.0
H H2 4 0.0893 0.6841 0.8059 1.0
H H3 4 0.1453 0.6994 0.1867 1.0
H H4 4 0.1995 0.5442 0.9391 1.0
H H5 4 0.2115 0.0505 0.0374 1.0
H H6 4 0.2205 0.1431 0.1822 1.0
H H7 4 0.2323 0.7412 0.0331 1.0
H H8 4 0.2645 0.1622 0.8370 1.0
H H9 4 0.2946 0.6382 0.4107 1.0
H H10 4 0.4240 0.5985 0.2889 1.0
H H11 4 0.4483 0.1735 0.5333 1.0
H H12 4 0.4997 0.0453 0.3658 1.0
C C13 4 0.0925 0.5165 0.8922 1.0
C C14 4 0.1206 0.6665 0.7417 1.0
C C15 4 0.1316 0.5731 0.7173 1.0
C C16 4 0.1560 0.7367 0.6705 1.0
C C17 4 0.1777 0.5448 0.6198 1.0
C C18 4 0.2056 0.7118 0.5785 1.0
C C19 4 0.2174 0.6158 0.5508 1.0
C C20 4 0.2691 0.5900 0.4549 1.0
C C21 4 0.3097 0.1201 0.7950 1.0
C C22 4 0.3161 0.2496 0.1569 1.0
C C23 4 0.3346 0.0275 0.8287 1.0
C C24 4 0.3508 0.1533 0.6987 1.0
C C25 4 0.4066 0.5352 0.2668 1.0
C C26 4 0.4239 0.0903 0.6389 1.0
C C27 4 0.4511 0.5034 0.1741 1.0
N N28 4 0.2833 0.5024 0.4246 1.0
O O29 4 0.1029 0.0021 0.2795 1.0
O O30 4 0.1823 0.0446 0.0956 1.0
O O31 4 0.2350 0.1961 0.2112 1.0
O O32 4 0.3606 0.2194 0.0753 1.0
O O33 4 0.4702 0.1170 0.5464 1.0
]
|
[0.304,0.295,0.257,0.189,0.281,0.17,0.224,0.464,0.343,0.449,0.184,0.496,0.14,0.501,0.52,0.38,0.627,0.189,0.518,0.419,1.0,0.227,0.18,0.162,0.145,0.133,0.128,0.098,0.096,0.095,0.092,0.091,0.081,0.068,0.066,0.063,0.062,0.061,0.056,0.054]
|
COD
|
2236573
|
C23H30O8
|
data_[H120C92O32]
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 [C2]
_cell_length_a [27.8848]
_cell_length_b [6.2415]
_cell_length_c [12.8212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H30C23O8]
_chemical_formula_sum '[H120 C92 O32]'
_cell_volume [2129.8998]
_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 0.0076 0.9176 0.6621 1.0
H H1 4 0.0088 0.3135 0.3138 1.0
H H2 4 0.0234 0.3225 0.6018 1.0
H H3 4 0.0388 0.4692 0.7091 1.0
H H4 4 0.0424 0.4499 0.8874 1.0
H H5 4 0.0435 0.0355 0.5262 1.0
H H6 4 0.0492 0.5996 0.1474 1.0
H H7 4 0.0502 0.7813 0.5424 1.0
H H8 4 0.0604 0.8176 0.7310 1.0
H H9 4 0.0620 0.8039 0.0851 1.0
H H10 4 0.0640 0.3163 0.9981 1.0
H H11 4 0.0751 0.8056 0.2155 1.0
H H12 4 0.0778 0.0171 0.8993 1.0
H H13 4 0.0851 0.3623 0.5495 1.0
H H14 4 0.1322 0.8340 0.6609 1.0
H H15 4 0.1338 0.3125 0.5119 1.0
H H16 4 0.1342 0.0780 0.8123 1.0
H H17 4 0.1371 0.4810 0.6079 1.0
H H18 4 0.1442 0.3201 0.9858 1.0
H H19 4 0.1555 0.7925 0.1060 1.0
H H20 4 0.1567 0.5389 0.1244 1.0
H H21 4 0.1602 0.0830 0.2510 0.66
H H22 4 0.1769 0.0408 0.2264 0.34
H H23 4 0.1802 0.6040 0.3898 0.34
H H24 4 0.1847 0.6694 0.3853 0.66
H H25 4 0.2020 0.0199 0.7555 1.0
H H26 4 0.2067 0.8206 0.9403 1.0
H H27 4 0.2094 0.2691 0.7355 1.0
H H28 4 0.2123 0.9595 0.0482 1.0
H H29 4 0.2234 0.2162 0.5755 0.66
H H30 4 0.2256 0.2138 0.5769 0.34
H H31 4 0.2366 0.6718 0.7152 0.34
H H32 4 0.2403 0.3332 0.9668 1.0
H H33 4 0.2486 0.1629 0.2865 0.66
C C34 4 0.0011 0.0576 0.8566 1.0
C C35 4 0.0250 0.3301 0.6792 1.0
C C36 4 0.0445 0.9362 0.6815 1.0
C C37 4 0.0510 0.7564 0.1472 1.0
C C38 4 0.0536 0.1293 0.8596 1.0
C C39 4 0.0590 0.1503 0.7422 1.0
C C40 4 0.0604 0.9217 0.5780 1.0
C C41 4 0.0668 0.3377 0.9236 1.0
C C42 4 0.1167 0.1924 0.7602 1.0
C C43 4 0.1168 0.9474 0.6060 1.0
C C44 4 0.1198 0.4135 0.9318 1.0
C C45 4 0.1218 0.3467 0.5744 1.0
C C46 4 0.1321 0.4006 0.8230 1.0
C C47 4 0.1352 0.9082 0.5085 1.0
C C48 4 0.1363 0.1644 0.6593 1.0
C C49 4 0.1615 0.6533 0.0750 1.0
C C50 4 0.1763 0.2117 0.2826 0.66
C C51 4 0.1891 0.1650 0.2686 0.34
C C52 4 0.1899 0.5337 0.3570 0.66
C C53 4 0.1910 0.4810 0.3591 0.34
C C54 4 0.1938 0.1350 0.6998 1.0
C C55 4 0.2165 0.0783 0.6081 1.0
C C56 4 0.2232 0.8292 0.0192 1.0
C C57 4 0.2245 0.2544 0.3026 0.66
C C58 4 0.2346 0.4602 0.3521 0.66
C C59 4 0.2354 0.2410 0.2978 0.34
C C60 4 0.2374 0.4420 0.3510 0.34
O O61 4 0.1624 0.3060 0.3130 0.34
O O62 4 0.0018 0.8453 0.1379 1.0
O O63 4 0.0341 0.1752 0.1505 1.0
O O64 4 0.1096 0.8347 0.4232 1.0
O O65 4 0.1260 0.6271 0.9723 1.0
O O66 4 0.1529 0.3841 0.3150 0.66
O O67 4 0.1540 0.5459 0.7940 1.0
O O68 4 0.1835 0.9502 0.5188 1.0
O O69 4 0.2101 0.6470 0.0713 1.0
]
|
[0.677,0.352,0.196,0.222,0.537,0.518,0.352,0.701,0.494,0.49,0.176,0.186,0.436,0.239,0.502,0.274,0.497,0.44,0.156,0.196,1.0,0.534,0.48,0.474,0.468,0.461,0.442,0.422,0.357,0.351,0.341,0.334,0.298,0.296,0.291,0.29,0.286,0.282,0.275,0.275]
|
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