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
|
2226090
|
C20H24N7O11Pr
|
data_[Pr2H48C40N14O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [10.2949]
_cell_length_b [11.2439]
_cell_length_c [11.7588]
_cell_angle_alpha [92.3780]
_cell_angle_beta [108.1010]
_cell_angle_gamma [96.2740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrH24C20N7O11]
_chemical_formula_sum '[Pr2 H48 C40 N14 O22]'
_cell_volume [1281.9201]
_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
[
Pr Pr0 2 0.3285 0.3010 0.1878 1.0
H H1 2 0.0149 0.1915 0.7090 1.0
H H2 2 0.0574 0.6835 0.1907 1.0
H H3 2 0.0596 0.7398 0.5769 1.0
H H4 2 0.0620 0.1692 0.5961 1.0
H H5 2 0.0632 0.3638 0.4725 1.0
H H6 2 0.0733 0.6910 0.0155 1.0
H H7 2 0.0890 0.6072 0.5616 1.0
H H8 2 0.0988 0.6877 0.8269 1.0
H H9 2 0.1438 0.5631 0.3972 1.0
H H10 2 0.1467 0.2679 0.6980 1.0
H H11 2 0.1635 0.9979 0.6913 1.0
H H12 2 0.2343 0.5567 0.7785 1.0
H H13 2 0.2570 0.9342 0.8800 1.0
H H14 2 0.2598 0.9567 0.5430 1.0
H H15 2 0.2661 0.8597 0.2038 1.0
H H16 2 0.3314 0.8715 0.3439 1.0
H H17 2 0.3347 0.4293 0.9165 1.0
H H18 2 0.3666 0.8881 0.0495 1.0
H H19 2 0.3880 0.9610 0.2666 1.0
H H20 2 0.4264 0.3109 0.6488 1.0
H H21 2 0.4369 0.1995 0.5690 1.0
H H22 2 0.4375 0.8433 0.5851 1.0
H H23 2 0.4423 0.6944 0.3910 1.0
H H24 2 0.4572 0.2720 0.8354 1.0
C C25 2 0.0284 0.6650 0.5285 1.0
C C26 2 0.0560 0.2290 0.6543 1.0
C C27 2 0.0947 0.6194 0.3525 1.0
C C28 2 0.1004 0.6261 0.2385 1.0
C C29 2 0.1243 0.6362 0.9933 1.0
C C30 2 0.1411 0.6355 0.8820 1.0
C C31 2 0.1716 0.5458 0.1938 1.0
C C32 2 0.1837 0.5549 0.0720 1.0
C C33 2 0.2202 0.5578 0.8529 1.0
C C34 2 0.2383 0.9546 0.7071 1.0
C C35 2 0.2788 0.4812 0.9358 1.0
C C36 2 0.2929 0.9162 0.8189 1.0
C C37 2 0.2938 0.9293 0.6188 1.0
C C38 2 0.3501 0.8797 0.2694 1.0
C C39 2 0.4007 0.8623 0.6455 1.0
C C40 2 0.4026 0.8502 0.8393 1.0
C C41 2 0.4284 0.8323 0.0558 1.0
C C42 2 0.4687 0.8009 0.9574 1.0
C C43 2 0.4792 0.7813 0.1622 1.0
C C44 2 0.4878 0.2591 0.6326 1.0
N N45 2 0.0283 0.6828 0.4065 1.0
N N46 2 0.1476 0.1201 0.9921 1.0
N N47 2 0.1779 0.1518 0.3284 1.0
N N48 2 0.2599 0.4770 0.0429 1.0
N N49 2 0.4232 0.5473 0.6435 1.0
N N50 2 0.4481 0.7994 0.2602 1.0
N N51 2 0.4551 0.8229 0.7525 1.0
O O52 2 0.0773 0.0514 0.9080 1.0
O O53 2 0.1137 0.2126 0.2498 1.0
O O54 2 0.1219 0.0882 0.3868 1.0
O O55 2 0.1341 0.2306 0.9953 1.0
O O56 2 0.2248 0.4635 0.2516 1.0
O O57 2 0.2390 0.0870 0.0782 1.0
O O58 2 0.3062 0.1567 0.3466 1.0
O O59 2 0.3116 0.4965 0.5817 1.0
O O60 2 0.4446 0.2699 0.0413 1.0
O O61 2 0.4696 0.5307 0.7531 1.0
O O62 2 0.4959 0.6196 0.6031 1.0
]
|
[0.287,0.219,0.273,0.315,0.404,0.324,0.421,0.297,0.13,0.31,0.586,0.439,0.394,0.25,0.515,0.483,0.337,0.154,0.261,0.146,1.0,0.623,0.465,0.341,0.333,0.317,0.315,0.311,0.302,0.3,0.284,0.281,0.281,0.28,0.276,0.273,0.264,0.263,0.262,0.261]
|
COD
|
2234947
|
C11H12ClNO3
|
data_[H24C22N2Cl2O6]
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 [4.7672]
_cell_length_b [6.2970]
_cell_length_c [19.1350]
_cell_angle_alpha [87.2400]
_cell_angle_beta [83.9500]
_cell_angle_gamma [88.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C11NClO3]
_chemical_formula_sum '[H24 C22 N2 Cl2 O6]'
_cell_volume [570.3729]
_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 0.0081 0.4037 0.2101 1.0
H H1 2 0.0107 0.0984 0.8659 1.0
H H2 2 0.0886 0.3960 0.3891 1.0
H H3 2 0.1222 0.1245 0.2859 1.0
H H4 2 0.1956 0.5453 0.4433 1.0
H H5 2 0.2089 0.1729 0.9199 1.0
H H6 2 0.2257 0.2792 0.8438 1.0
H H7 2 0.2607 0.4479 0.1009 1.0
H H8 2 0.2860 0.0840 0.5250 1.0
H H9 2 0.3180 0.1900 0.7289 1.0
H H10 2 0.3853 0.4062 0.6261 1.0
H H11 2 0.4593 0.5785 0.6772 1.0
C C12 2 0.1540 0.3084 0.1963 1.0
C C13 2 0.1951 0.1487 0.8712 1.0
C C14 2 0.2212 0.1408 0.2415 1.0
C C15 2 0.2546 0.4374 0.4099 1.0
C C16 2 0.3030 0.3342 0.1311 1.0
C C17 2 0.3272 0.7039 0.3078 1.0
C C18 2 0.3694 0.2483 0.4487 1.0
C C19 2 0.4141 0.9851 0.8462 1.0
C C20 2 0.4362 0.9970 0.2205 1.0
C C21 2 0.4613 0.5332 0.3526 1.0
C C22 2 0.4846 0.8101 0.8889 1.0
N N23 2 0.4901 0.1722 0.7319 1.0
Cl Cl24 2 0.2992 0.7690 0.9716 1.0
O O25 2 0.0716 0.7206 0.3068 1.0
O O26 2 0.2228 0.1937 0.5062 1.0
O O27 2 0.4192 0.8487 0.5733 1.0
]
|
[0.286,0.216,0.255,0.208,0.315,0.3,0.431,0.413,0.482,0.337,0.884,0.464,0.344,0.497,0.272,0.257,0.371,0.419,0.496,0.589,1.0,0.354,0.196,0.186,0.158,0.139,0.112,0.104,0.103,0.103,0.097,0.091,0.091,0.089,0.084,0.08,0.079,0.079,0.077,0.075]
|
COD
|
2226719
|
C16H16N2O3
|
data_[H128C128N16O24]
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 [11.5610]
_cell_length_b [10.8074]
_cell_length_c [24.9295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16N2O3]
_chemical_formula_sum '[H128 C128 N16 O24]'
_cell_volume [2814.5854]
_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 0.0212 0.5832 0.2876 1.0
H H1 4 0.0291 0.7105 0.4931 1.0
H H2 4 0.0414 0.0379 0.6190 1.0
H H3 4 0.0547 0.2209 0.0755 1.0
H H4 4 0.0696 0.5294 0.2105 1.0
H H5 4 0.0753 0.2279 0.9439 1.0
H H6 4 0.0894 0.5292 0.0765 1.0
H H7 4 0.0936 0.0909 0.1337 1.0
H H8 4 0.0983 0.2129 0.5313 1.0
H H9 4 0.1062 0.2483 0.7200 1.0
H H10 4 0.1584 0.5493 0.7095 1.0
H H11 4 0.1616 0.5488 0.1453 1.0
H H12 4 0.1638 0.7241 0.3850 1.0
H H13 4 0.1793 0.1286 0.8044 1.0
H H14 4 0.1995 0.6655 0.9695 1.0
H H15 4 0.2298 0.6967 0.8171 1.0
H H16 4 0.2483 0.5665 0.5137 1.0
H H17 4 0.2744 0.7208 0.7071 1.0
H H18 4 0.3231 0.7492 0.1284 1.0
H H19 4 0.3366 0.5115 0.8346 1.0
H H20 4 0.3404 0.1889 0.6348 1.0
H H21 4 0.3416 0.0709 0.7581 1.0
H H22 4 0.3824 0.5127 0.3486 1.0
H H23 4 0.3849 0.1974 0.3496 1.0
H H24 4 0.4076 0.1700 0.4998 1.0
H H25 4 0.4135 0.1645 0.2603 1.0
H H26 4 0.4306 0.1126 0.0116 1.0
H H27 4 0.4369 0.6802 0.4590 1.0
H H28 4 0.4458 0.5035 0.2041 1.0
H H29 4 0.4555 0.5519 0.4344 1.0
H H30 4 0.4909 0.6201 0.1146 1.0
H H31 4 0.4976 0.2444 0.9050 1.0
C C32 4 0.0104 0.1306 0.2469 1.0
C C33 4 0.0190 0.5985 0.2071 1.0
C C34 4 0.0265 0.1687 0.3444 1.0
C C35 4 0.0567 0.2152 0.0375 1.0
C C36 4 0.0794 0.5364 0.1127 1.0
C C37 4 0.0853 0.2314 0.2510 1.0
C C38 4 0.1012 0.2260 0.8493 1.0
C C39 4 0.1293 0.1977 0.8018 1.0
C C40 4 0.1293 0.1014 0.0356 1.0
C C41 4 0.1410 0.0225 0.1323 1.0
C C42 4 0.1520 0.1365 0.9001 1.0
C C43 4 0.1705 0.0094 0.0837 1.0
C C44 4 0.1792 0.5615 0.6777 1.0
C C45 4 0.2054 0.6999 0.8918 1.0
C C46 4 0.2273 0.6335 0.9424 1.0
C C47 4 0.2413 0.5960 0.5833 1.0
C C48 4 0.2457 0.6530 0.8517 1.0
C C49 4 0.2480 0.6636 0.6763 1.0
C C50 4 0.2775 0.6806 0.6294 1.0
C C51 4 0.2894 0.5203 0.9540 1.0
C C52 4 0.3050 0.0423 0.5105 1.0
C C53 4 0.3091 0.5422 0.8620 1.0
C C54 4 0.3326 0.0242 0.4131 1.0
C C55 4 0.4000 0.0064 0.7730 1.0
C C56 4 0.4247 0.5440 0.3271 1.0
C C57 4 0.4281 0.1865 0.1831 1.0
C C58 4 0.4515 0.1807 0.3884 1.0
C C59 4 0.4541 0.1340 0.2379 1.0
C C60 4 0.4616 0.5384 0.2407 1.0
C C61 4 0.4619 0.1933 0.0902 1.0
C C62 4 0.4883 0.1413 0.1488 1.0
C C63 4 0.4962 0.6287 0.4517 1.0
N N64 4 0.1231 0.1608 0.9464 1.0
N N65 4 0.1597 0.0786 0.9925 1.0
N N66 4 0.3736 0.1479 0.5247 1.0
N N67 4 0.3986 0.2042 0.5777 1.0
O O68 4 0.0016 0.1395 0.3915 1.0
O O69 4 0.2152 0.0467 0.8998 1.0
O O70 4 0.2579 0.5000 0.0417 1.0
O O71 4 0.2771 0.6201 0.5393 1.0
O O72 4 0.3411 0.2205 0.6648 1.0
O O73 4 0.3962 0.1347 0.4258 1.0
]
|
[0.286,0.318,0.31,0.302,0.61,0.182,0.154,0.133,0.339,0.253,0.321,0.517,0.268,0.34,0.253,0.183,0.087,0.124,0.613,0.301,1.0,0.577,0.537,0.496,0.336,0.244,0.19,0.186,0.158,0.139,0.128,0.107,0.105,0.103,0.102,0.101,0.095,0.092,0.091,0.09]
|
COD
|
2019868
|
C35H31NSi
|
data_[Si4H124C140N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
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 [12.8008]
_cell_length_b [9.5323]
_cell_length_c [22.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH31C35N]
_chemical_formula_sum '[Si4 H124 C140 N4]'
_cell_volume [2791.6370]
_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
[
Si Si0 4 0.3415 0.0260 0.9186 1.0
H H1 4 0.0050 0.0728 0.7915 1.0
H H2 4 0.0247 0.0378 0.8912 1.0
H H3 4 0.0286 0.6832 0.1881 1.0
H H4 4 0.0286 0.1083 0.3654 1.0
H H5 4 0.0309 0.5192 0.1832 1.0
H H6 4 0.0505 0.1535 0.0657 1.0
H H7 4 0.0574 0.6339 0.9931 1.0
H H8 4 0.1298 0.6208 0.8012 1.0
H H9 4 0.1301 0.7269 0.5660 1.0
H H10 4 0.1357 0.0710 0.4672 1.0
H H11 4 0.1474 0.1872 0.6222 1.0
H H12 4 0.1883 0.5348 0.8511 1.0
H H13 4 0.1916 0.5716 0.4588 1.0
H H14 4 0.2047 0.0845 0.9795 1.0
H H15 4 0.2163 0.2345 0.3846 1.0
H H16 4 0.2351 0.5444 0.7893 1.0
H H17 4 0.2474 0.0333 0.7080 1.0
H H18 4 0.2587 0.6132 0.6619 1.0
H H19 4 0.2739 0.5336 0.5093 1.0
H H20 4 0.2886 0.1481 0.5157 1.0
H H21 4 0.3157 0.7196 0.9389 1.0
H H22 4 0.3219 0.5596 0.2931 1.0
H H23 4 0.3582 0.2447 0.1356 1.0
H H24 4 0.3905 0.5686 0.7304 1.0
H H25 4 0.4027 0.2494 0.9478 1.0
H H26 4 0.4179 0.5235 0.9323 1.0
H H27 4 0.4603 0.0750 0.3102 1.0
H H28 4 0.4621 0.0496 0.1280 1.0
H H29 4 0.4638 0.1339 0.9843 1.0
H H30 4 0.4711 0.2196 0.7553 1.0
H H31 4 0.4932 0.1657 0.9200 1.0
C C32 4 0.0106 0.1017 0.3243 1.0
C C33 4 0.0144 0.0255 0.1318 1.0
C C34 4 0.0267 0.0036 0.1913 1.0
C C35 4 0.0595 0.1402 0.1059 1.0
C C36 4 0.0863 0.0962 0.2251 1.0
C C37 4 0.1105 0.0927 0.2905 1.0
C C38 4 0.1177 0.2349 0.1394 1.0
C C39 4 0.1193 0.6063 0.0127 1.0
C C40 4 0.1312 0.2120 0.1988 1.0
C C41 4 0.1621 0.6892 0.0564 1.0
C C42 4 0.1663 0.0174 0.4974 1.0
C C43 4 0.1717 0.5392 0.8098 1.0
C C44 4 0.1771 0.2248 0.2985 1.0
C C45 4 0.1878 0.2061 0.7452 1.0
C C46 4 0.2227 0.2186 0.8493 1.0
C C47 4 0.2407 0.5020 0.4732 1.0
C C48 4 0.2414 0.0802 0.7433 1.0
C C49 4 0.2541 0.6469 0.0863 1.0
C C50 4 0.2576 0.0639 0.5257 1.0
C C51 4 0.2784 0.0916 0.8486 1.0
C C52 4 0.2858 0.0249 0.7946 1.0
C C53 4 0.3009 0.5209 0.0698 1.0
C C54 4 0.3147 0.6748 0.6669 1.0
C C55 4 0.3201 0.7045 0.1326 1.0
C C56 4 0.3818 0.7283 0.9242 1.0
C C57 4 0.3930 0.6493 0.7077 1.0
C C58 4 0.4048 0.6127 0.1419 1.0
C C59 4 0.4149 0.6407 0.4070 1.0
C C60 4 0.4236 0.2476 0.6200 1.0
C C61 4 0.4368 0.1599 0.9460 1.0
C C62 4 0.4430 0.6099 0.9204 1.0
C C63 4 0.4590 0.1196 0.6010 1.0
C C64 4 0.4766 0.7406 0.7164 1.0
C C65 4 0.4842 0.6371 0.1838 1.0
C C66 4 0.4869 0.1356 0.1154 1.0
N N67 4 0.3926 0.5009 0.1037 1.0
]
|
[0.358,0.27,0.239,0.279,0.185,0.325,0.226,0.221,0.255,0.201,0.192,0.349,0.218,0.134,0.226,0.291,0.324,0.201,0.263,0.316,1.0,0.951,0.839,0.527,0.525,0.431,0.308,0.303,0.275,0.266,0.256,0.229,0.189,0.186,0.175,0.173,0.171,0.168,0.16,0.156]
|
COD
|
2226566
|
C12H18N4O4S
|
data_[H72C48S4N16O16]
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_12_12_1]
_cell_length_a [4.7900]
_cell_length_b [16.6100]
_cell_length_c [18.0200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C12S(NO)4]
_chemical_formula_sum '[H72 C48 S4 N16 O16]'
_cell_volume [1433.7054]
_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 0.0185 0.5672 0.9486 1.0
H H1 4 0.0290 0.0148 0.8232 1.0
H H2 4 0.0302 0.9276 0.9002 1.0
H H3 4 0.0340 0.8419 0.0065 1.0
H H4 4 0.0412 0.1380 0.6863 1.0
H H5 4 0.0448 0.0009 0.0108 1.0
H H6 4 0.0520 0.2278 0.0786 1.0
H H7 4 0.0530 0.9292 0.5296 1.0
H H8 4 0.0681 0.9906 0.6707 1.0
H H9 4 0.1029 0.5240 0.1208 1.0
H H10 4 0.1100 0.6336 0.6041 1.0
H H11 4 0.1370 0.3663 0.0723 1.0
H H12 4 0.1450 0.6874 0.4726 1.0
H H13 4 0.1499 0.7971 0.8389 1.0
H H14 4 0.2051 0.7532 0.7087 1.0
H H15 4 0.2116 0.1981 0.5508 1.0
H H16 4 0.2165 0.8615 0.2475 1.0
H H17 4 0.2358 0.2157 0.6959 1.0
C C18 4 0.0205 0.6556 0.2993 1.0
C C19 4 0.0393 0.0677 0.3846 1.0
C C20 4 0.0798 0.4536 0.8209 1.0
C C21 4 0.1109 0.6025 0.2446 1.0
C C22 4 0.1191 0.0832 0.5124 1.0
C C23 4 0.1449 0.6477 0.3701 1.0
C C24 4 0.1790 0.9696 0.9035 1.0
C C25 4 0.1836 0.8526 0.0431 1.0
C C26 4 0.1937 0.2051 0.2328 1.0
C C27 4 0.2228 0.1806 0.3041 1.0
C C28 4 0.2250 0.9921 0.9839 1.0
C C29 4 0.2305 0.1567 0.6977 1.0
S S30 4 0.0279 0.8839 0.1304 1.0
N N31 4 0.0374 0.1175 0.3188 1.0
N N32 4 0.0682 0.6929 0.4276 1.0
N N33 4 0.1518 0.4083 0.8795 1.0
N N34 4 0.1866 0.4540 0.7526 1.0
O O35 4 0.0281 0.6158 0.0516 1.0
O O36 4 0.1026 0.9382 0.4855 1.0
O O37 4 0.1098 0.0348 0.8569 1.0
O O38 4 0.2297 0.6610 0.5856 1.0
]
|
[0.294,0.238,0.294,0.321,0.321,0.244,0.244,0.45,0.209,0.461,0.278,0.278,0.408,0.396,0.594,0.396,0.213,0.474,0.474,0.425,1.0,0.998,0.98,0.6,0.593,0.555,0.553,0.432,0.424,0.394,0.355,0.354,0.347,0.336,0.324,0.317,0.307,0.299,0.293,0.292]
|
COD
|
2018551
|
C54H64Cu2I2N8
|
data_[Cu2H64C54I2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1190]
_cell_length_b [12.3700]
_cell_length_c [12.9620]
_cell_angle_alpha [103.1900]
_cell_angle_beta [111.0600]
_cell_angle_gamma [109.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH32C27IN4]
_chemical_formula_sum '[Cu2 H64 C54 I2 N8]'
_cell_volume [1313.4704]
_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 0.1284 0.1154 0.5594 1.0
H H1 2 0.0073 0.5608 0.4027 1.0
H H2 2 0.0088 0.9121 0.8196 1.0
H H3 2 0.0163 0.1269 0.0156 1.0
H H4 2 0.0224 0.4046 0.0500 1.0
H H5 2 0.0872 0.8564 0.1675 1.0
H H6 2 0.0877 0.2833 0.7400 1.0
H H7 2 0.0904 0.2906 0.4359 1.0
H H8 2 0.1421 0.0513 0.8737 1.0
H H9 2 0.1671 0.7164 0.9130 1.0
H H10 2 0.1723 0.9394 0.8181 1.0
H H11 2 0.1864 0.7371 0.7025 1.0
H H12 2 0.1983 0.6833 0.3654 1.0
H H13 2 0.2045 0.3961 0.9423 1.0
H H14 2 0.2099 0.4064 0.3517 1.0
H H15 2 0.2222 0.6258 0.6551 1.0
H H16 2 0.2311 0.6114 0.1115 1.0
H H17 2 0.2706 0.3309 0.1441 1.0
H H18 2 0.3012 0.7032 0.2349 1.0
H H19 2 0.3227 0.7178 0.7925 1.0
H H20 2 0.3272 0.9289 0.3539 1.0
H H21 2 0.3917 0.2731 0.1683 1.0
H H22 2 0.4033 0.1624 0.5067 1.0
H H23 2 0.4183 0.1746 0.7845 1.0
H H24 2 0.4216 0.0469 0.0282 1.0
H H25 2 0.4223 0.5560 0.8389 1.0
H H26 2 0.4266 0.5514 0.6455 1.0
H H27 2 0.4496 0.5038 0.3306 1.0
H H28 2 0.4553 0.7136 0.0121 1.0
H H29 2 0.4597 0.5046 0.1402 1.0
H H30 2 0.4710 0.7248 0.5775 1.0
H H31 2 0.4722 0.9692 0.7894 1.0
H H32 2 0.4771 0.9700 0.3692 1.0
C C33 2 0.0101 0.5281 0.3310 1.0
C C34 2 0.0204 0.4370 0.1222 1.0
C C35 2 0.0926 0.6355 0.8554 1.0
C C36 2 0.0944 0.9047 0.0297 1.0
C C37 2 0.1001 0.5926 0.7498 1.0
C C38 2 0.1224 0.9662 0.8632 1.0
C C39 2 0.1247 0.6018 0.3086 1.0
C C40 2 0.1321 0.5573 0.2042 1.0
C C41 2 0.1563 0.8948 0.1397 1.0
C C42 2 0.1806 0.2869 0.4334 1.0
C C43 2 0.1810 0.2830 0.7909 1.0
C C44 2 0.1911 0.9599 0.9853 1.0
C C45 2 0.2184 0.6757 0.7226 1.0
C C46 2 0.2509 0.3513 0.9123 1.0
C C47 2 0.2516 0.3564 0.3825 1.0
C C48 2 0.3187 0.9409 0.2089 1.0
C C49 2 0.3528 0.0072 0.0557 1.0
C C50 2 0.3627 0.2122 0.4745 1.0
C C51 2 0.3738 0.2198 0.8167 1.0
C C52 2 0.3832 0.3537 0.3761 1.0
C C53 2 0.3836 0.3514 0.1819 1.0
C C54 2 0.3894 0.3545 0.9906 1.0
C C55 2 0.4171 0.9981 0.1653 1.0
C C56 2 0.4388 0.2798 0.4240 1.0
C C57 2 0.4503 0.2868 0.9390 1.0
C C58 2 0.4599 0.4264 0.3173 1.0
C C59 2 0.4653 0.4253 0.1244 1.0
I I60 2 0.1689 0.9119 0.5253 1.0
N N61 2 0.2335 0.2142 0.4796 1.0
N N62 2 0.2392 0.2159 0.7414 1.0
N N63 2 0.2536 0.6280 0.1849 1.0
N N64 2 0.3804 0.9237 0.3167 1.0
]
|
[0.306,0.471,0.457,0.333,0.487,0.521,0.406,0.512,0.545,0.354,0.417,0.395,0.572,0.267,0.495,0.548,0.527,0.441,0.321,0.413,1.0,0.936,0.921,0.905,0.904,0.853,0.852,0.841,0.831,0.826,0.824,0.796,0.786,0.78,0.771,0.755,0.754,0.741,0.74,0.737]
|
COD
|
2016026
|
C20H10Hg2N4
|
data_[Hg8H40C80N16]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.9893]
_cell_length_b [17.3480]
_cell_length_c [8.6266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HgH5(C5N)2]
_chemical_formula_sum '[Hg8 H40 C80 N16]'
_cell_volume [1794.2498]
_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
[
Hg Hg0 4 0.0000 0.1149 0.1265 1.0
Hg Hg1 4 0.0000 0.3636 0.5791 1.0
H H2 8 0.0936 0.2348 0.8403 1.0
H H3 8 0.0941 0.4889 0.8585 1.0
H H4 8 0.1305 0.1209 0.5878 1.0
H H5 8 0.2237 0.0415 0.7544 1.0
H H6 8 0.2241 0.2080 0.4370 1.0
C C7 8 0.0556 0.2696 0.9030 1.0
C C8 8 0.0562 0.4777 0.2928 1.0
C C9 8 0.0600 0.3743 0.0983 1.0
C C10 8 0.1184 0.3229 0.9988 1.0
C C11 8 0.1195 0.4266 0.1925 1.0
C C12 8 0.1697 0.3681 0.5887 1.0
C C13 8 0.2080 0.1228 0.5920 1.0
C C14 8 0.2358 0.3256 0.9998 1.0
C C15 8 0.2364 0.4258 0.1895 1.0
C C16 4 0.0000 0.0416 0.9428 1.0
C C17 4 0.0000 0.1954 0.2978 1.0
N N18 8 0.2373 0.1276 0.0930 1.0
N N19 4 0.0000 0.0005 0.8422 1.0
N N20 4 0.0000 0.2400 0.3937 1.0
]
|
[0.518,0.382,0.465,0.2,0.2,0.405,0.229,0.343,0.298,0.535,0.505,0.59,0.669,0.774,0.75,0.572,0.716,0.614,0.297,0.421,1.0,0.991,0.767,0.673,0.664,0.66,0.632,0.528,0.517,0.481,0.479,0.468,0.464,0.422,0.421,0.42,0.419,0.417,0.409,0.409]
|
COD
|
2217082
|
C30H34Cl4CuN4O6
|
data_[Cu4H136C120N16Cl16O24]
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
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 [17.9920]
_cell_length_b [9.9694]
_cell_length_c [19.8490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH34C30N4(Cl2O3)2]
_chemical_formula_sum '[Cu4 H136 C120 N16 Cl16 O24]'
_cell_volume [3358.0356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.3739 0.2500 1.0
H H1 8 0.0019 0.0543 0.1826 1.0
H H2 8 0.0087 0.1553 0.6125 1.0
H H3 8 0.0159 0.3549 0.4633 1.0
H H4 8 0.0453 0.1667 0.6959 1.0
H H5 8 0.0665 0.4296 0.5792 1.0
H H6 8 0.0762 0.1870 0.4223 1.0
H H7 8 0.0782 0.0607 0.6547 1.0
H H8 8 0.0986 0.3226 0.9683 1.0
H H9 8 0.1052 0.1671 0.0572 1.0
H H10 8 0.1178 0.5713 0.2084 1.0
H H11 8 0.1298 0.0056 0.3953 1.0
H H12 8 0.1583 0.5334 0.6729 1.0
H H13 8 0.1785 0.2065 0.8250 1.0
H H14 8 0.1910 0.4734 0.4374 1.0
H H15 8 0.2024 0.5177 0.2506 1.0
H H16 8 0.2126 0.7034 0.8383 1.0
H H17 8 0.2142 0.1563 0.1593 1.0
C C18 8 0.0316 0.1060 0.6561 1.0
C C19 8 0.0622 0.3174 0.4938 1.0
C C20 8 0.0930 0.6362 0.0628 1.0
C C21 8 0.0983 0.2175 0.4690 1.0
C C22 8 0.1427 0.3171 0.0093 1.0
C C23 8 0.1471 0.2254 0.0624 1.0
C C24 8 0.1631 0.3123 0.6077 1.0
C C25 8 0.1671 0.4575 0.7043 1.0
C C26 8 0.1688 0.1608 0.5140 1.0
C C27 8 0.2008 0.2102 0.5830 1.0
C C28 8 0.2064 0.0539 0.4881 1.0
C C29 8 0.2069 0.4004 0.0199 1.0
C C30 8 0.2135 0.2184 0.1242 1.0
C C31 8 0.2228 0.2001 0.8656 1.0
C C32 8 0.2275 0.1072 0.9189 1.0
N N33 8 0.1754 0.0105 0.9262 1.0
N N34 8 0.2224 0.4985 0.4784 1.0
Cl Cl35 8 0.0627 0.4824 0.8362 1.0
Cl Cl36 8 0.0948 0.2218 0.2519 1.0
O O37 8 0.0216 0.0134 0.8366 1.0
O O38 8 0.2008 0.6496 0.1762 1.0
O O39 8 0.2311 0.6556 0.8736 1.0
]
|
[0.673,0.236,0.45,0.269,0.425,0.406,0.498,0.332,0.726,0.682,0.62,0.65,0.48,0.269,0.404,0.461,0.339,0.657,0.404,0.365,1.0,0.725,0.677,0.667,0.518,0.438,0.409,0.39,0.363,0.348,0.344,0.326,0.318,0.293,0.288,0.245,0.244,0.236,0.234,0.232]
|
COD
|
2222117
|
C13H23NO4S
|
data_[H184C104S8N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2625]
_cell_length_b [19.0037]
_cell_length_c [12.9848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H23C13SNO4]
_chemical_formula_sum '[H184 C104 S8 N8 O32]'
_cell_volume [2779.1260]
_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 0.0068 0.7291 0.1362 1.0
H H1 8 0.0387 0.1683 0.9612 1.0
H H2 8 0.0459 0.1504 0.8406 1.0
H H3 8 0.0485 0.6110 0.1901 1.0
H H4 8 0.0640 0.0440 0.1158 1.0
H H5 8 0.0721 0.5682 0.0859 1.0
H H6 8 0.0847 0.7230 0.3775 1.0
H H7 8 0.0916 0.2103 0.5240 1.0
H H8 8 0.1068 0.2436 0.7142 1.0
H H9 8 0.1181 0.5575 0.5155 1.0
H H10 8 0.1298 0.1506 0.4433 1.0
H H11 8 0.1370 0.6549 0.8154 1.0
H H12 8 0.1397 0.1788 0.2539 1.0
H H13 8 0.1445 0.6838 0.0038 1.0
H H14 8 0.1617 0.5604 0.1809 1.0
H H15 8 0.1724 0.6585 0.3533 1.0
H H16 8 0.1828 0.7427 0.2176 1.0
H H17 8 0.1979 0.6954 0.5276 1.0
H H18 8 0.2302 0.1889 0.0621 1.0
H H19 8 0.2308 0.5554 0.8898 1.0
H H20 8 0.2391 0.5424 0.5762 1.0
H H21 8 0.2401 0.5495 0.4533 1.0
H H22 8 0.2424 0.1424 0.7523 1.0
C C23 8 0.0780 0.2437 0.3716 1.0
C C24 8 0.0784 0.5668 0.1611 1.0
C C25 8 0.0830 0.1779 0.8968 1.0
C C26 8 0.1348 0.2015 0.4589 1.0
C C27 8 0.1441 0.2295 0.2710 1.0
C C28 8 0.1691 0.7093 0.3700 1.0
C C29 8 0.1736 0.0441 0.0032 1.0
C C30 8 0.1945 0.5328 0.5129 1.0
C C31 8 0.2130 0.1559 0.9096 1.0
C C32 8 0.2209 0.6699 0.8087 1.0
C C33 8 0.2263 0.7482 0.7834 1.0
C C34 8 0.2286 0.6982 0.9962 1.0
C C35 8 0.2353 0.7232 0.4708 1.0
S S36 8 0.0055 0.5033 0.7916 1.0
N N37 8 0.2246 0.0797 0.9310 1.0
O O38 8 0.0133 0.0021 0.8204 1.0
O O39 8 0.0403 0.0662 0.6620 1.0
O O40 8 0.1054 0.0759 0.0685 1.0
O O41 8 0.1285 0.0122 0.3151 1.0
]
|
[0.207,0.184,0.232,0.458,0.191,0.254,0.279,0.272,0.647,0.674,0.217,0.386,0.313,0.746,0.476,0.567,0.316,0.545,0.31,0.412,1.0,0.638,0.536,0.473,0.397,0.322,0.255,0.222,0.199,0.179,0.164,0.158,0.157,0.156,0.156,0.153,0.148,0.145,0.126,0.126]
|
COD
|
2230052
|
C23H31NO
|
data_[H124C92N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7327]
_cell_length_b [17.2187]
_cell_length_c [14.1663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31C23NO]
_chemical_formula_sum '[H124 C92 N4 O4]'
_cell_volume [2001.6881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0038 0.1904 0.0797 0.337
H H1 4 0.0073 0.1180 0.0103 0.337
H H2 4 0.0186 0.1378 0.0018 0.663
H H3 4 0.0327 0.1574 0.3854 1.0
H H4 4 0.0350 0.6050 0.3962 0.337
H H5 4 0.0440 0.6058 0.3496 0.663
H H6 4 0.0482 0.7223 0.4964 0.663
H H7 4 0.1137 0.6922 0.3648 0.663
H H8 4 0.1188 0.6029 0.9616 1.0
H H9 4 0.1207 0.6772 0.6126 0.663
H H10 4 0.1341 0.0469 0.7995 1.0
H H11 4 0.1410 0.5200 0.5070 0.663
H H12 4 0.1428 0.2329 0.4425 1.0
H H13 4 0.1572 0.1852 0.3512 1.0
H H14 4 0.1587 0.5433 0.1848 1.0
H H15 4 0.1679 0.0048 0.9764 0.337
H H16 4 0.1720 0.5528 0.6680 1.0
H H17 4 0.1812 0.1779 0.7915 1.0
H H18 4 0.1917 0.7415 0.0954 0.337
H H19 4 0.1929 0.6872 0.6683 0.337
H H20 4 0.2249 0.6195 0.3776 0.663
H H21 4 0.2504 0.2239 0.6654 1.0
H H22 4 0.2517 0.5327 0.8587 1.0
H H23 4 0.2528 0.6085 0.0929 1.0
H H24 4 0.2711 0.7362 0.4589 0.337
H H25 4 0.2893 0.0965 0.0068 1.0
H H26 4 0.2951 0.6499 0.4282 0.337
H H27 4 0.3084 0.6050 0.0053 1.0
H H28 4 0.3158 0.5285 0.4705 0.337
H H29 4 0.3331 0.7390 0.5497 0.663
H H30 4 0.3474 0.1184 0.3360 1.0
H H31 4 0.3479 0.5765 0.7229 1.0
H H32 4 0.3604 0.7182 0.6863 0.337
H H33 4 0.3620 0.5201 0.4800 0.663
H H34 4 0.4047 0.6859 0.6591 0.663
H H35 4 0.4280 0.5790 0.6530 0.337
H H36 4 0.4304 0.6877 0.5454 0.337
H H37 4 0.4440 0.6653 0.5659 0.663
H H38 4 0.4467 0.2166 0.5921 1.0
H H39 4 0.4558 0.1803 0.4916 1.0
H H40 4 0.4731 0.6329 0.8941 1.0
H H41 4 0.4810 0.5329 0.6100 0.663
H H42 4 0.4832 0.0924 0.0811 1.0
C C43 4 0.0465 0.6404 0.4542 0.337
C C44 4 0.0780 0.6713 0.5326 0.663
C C45 4 0.1394 0.1810 0.4129 1.0
C C46 4 0.1415 0.6384 0.3907 0.663
C C47 4 0.1626 0.0644 0.7485 1.0
C C48 4 0.1758 0.0106 0.6805 1.0
C C49 4 0.1899 0.1425 0.7435 1.0
C C50 4 0.2084 0.6346 0.5180 0.663
C C51 4 0.2152 0.0389 0.6062 1.0
C C52 4 0.2265 0.6525 0.5420 0.337
C C53 4 0.2280 0.5865 0.0216 1.0
C C54 4 0.2303 0.1703 0.6683 1.0
C C55 4 0.2400 0.1175 0.5985 1.0
C C56 4 0.2410 0.5500 0.5576 0.663
C C57 4 0.2445 0.7091 0.6310 0.337
C C58 4 0.2641 0.0464 0.4651 1.0
C C59 4 0.2701 0.5396 0.6768 1.0
C C60 4 0.2737 0.1301 0.5063 1.0
C C61 4 0.2752 0.0205 0.3781 1.0
C C62 4 0.2855 0.5078 0.5221 0.337
C C63 4 0.3086 0.5727 0.6024 0.337
C C64 4 0.3133 0.6844 0.4890 0.337
C C65 4 0.3186 0.0658 0.3142 1.0
C C66 4 0.3231 0.0410 0.2245 1.0
C C67 4 0.3614 0.6858 0.5787 0.663
C C68 4 0.3760 0.5111 0.5508 0.663
C C69 4 0.3810 0.0969 0.1749 1.0
C C70 4 0.3829 0.0716 0.0734 1.0
C C71 4 0.4409 0.1685 0.5533 1.0
N N72 4 0.2341 0.5024 0.0289 1.0
O O73 4 0.4276 0.1625 0.2121 1.0
]
|
[0.236,0.27,0.212,0.267,0.117,0.206,0.507,0.2,0.506,0.247,0.479,0.114,0.209,0.69,0.209,0.55,0.401,0.384,0.277,0.306,1.0,0.627,0.43,0.337,0.305,0.197,0.184,0.178,0.161,0.146,0.132,0.131,0.122,0.114,0.107,0.105,0.098,0.096,0.091,0.088]
|
COD
|
2012177
|
C6H5O3PSn
|
data_[Sn4P4H20C24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [Cc]
_cell_length_a [4.8149]
_cell_length_b [24.6603]
_cell_length_c [6.9111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SnPH5(C2O)3]
_chemical_formula_sum '[Sn4 P4 H20 C24 O12]'
_cell_volume [787.1426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1017 0.4469 0.9203 1.0
P P1 4 0.2106 0.0592 0.7681 1.0
H H2 4 0.0950 0.2421 0.1970 1.0
H H3 4 0.2900 0.2480 0.9370 1.0
H H4 4 0.3900 0.1670 0.7790 1.0
H H5 4 0.4180 0.3430 0.7660 1.0
H H6 4 0.4510 0.4188 0.5690 1.0
C C7 4 0.0193 0.1161 0.0496 1.0
C C8 4 0.1004 0.2110 0.1184 1.0
C C9 4 0.1549 0.1193 0.8977 1.0
C C10 4 0.2330 0.2136 0.9632 1.0
C C11 4 0.2573 0.1686 0.8560 1.0
C C12 4 0.4941 0.3373 0.6584 1.0
O O13 4 0.3275 0.0780 0.5967 1.0
O O14 4 0.4205 0.5291 0.6892 1.0
O O15 4 0.4214 0.0242 0.9234 1.0
]
|
[0.563,0.357,0.621,0.765,0.909,0.971,0.741,0.441,0.754,0.899,0.668,0.668,0.429,0.911,0.674,0.472,0.296,0.445,0.563,0.322,1.0,0.992,0.919,0.685,0.677,0.618,0.614,0.61,0.569,0.566,0.551,0.538,0.509,0.507,0.494,0.493,0.482,0.456,0.453,0.436]
|
COD
|
2103939
|
C19H17ClO
|
data_[H63.92C76Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.1280]
_cell_length_b [10.5630]
_cell_length_c [8.7900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H63.92C76Cl4O4]
_chemical_formula_sum '[H63.92 C76 Cl4 O4]'
_cell_volume [1543.1417]
_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
[
H H0 4 0.0057 0.0654 0.2561 0.94
H H1 4 0.0202 0.5381 0.8891 0.94
H H2 4 0.0622 0.2240 0.9778 0.94
H H3 4 0.1188 0.0001 0.7193 0.94
H H4 4 0.1352 0.0673 0.2471 0.94
H H5 4 0.1485 0.0217 0.4224 0.94
H H6 4 0.1568 0.6802 0.8622 0.94
H H7 4 0.2005 0.2479 0.0675 0.94
H H8 4 0.2341 0.5629 0.6545 0.94
H H9 4 0.2372 0.7099 0.6790 0.94
H H10 4 0.2496 0.5338 0.2050 0.94
H H11 4 0.3114 0.7056 0.4433 0.94
H H12 4 0.3210 0.0711 0.3485 0.94
H H13 4 0.3301 0.2074 0.0543 0.94
H H14 4 0.3538 0.0684 0.8720 0.94
H H15 4 0.4171 0.7301 0.6630 0.94
H H16 4 0.4264 0.0961 0.5663 0.94
C C17 4 0.0073 0.6146 0.6705 0.94
C C18 4 0.0329 0.5136 0.7915 0.94
C C19 4 0.0645 0.1608 0.9054 0.94
C C20 4 0.0809 0.6732 0.6477 0.94
C C21 4 0.1231 0.0009 0.3142 0.94
C C22 4 0.1448 0.1289 0.8935 0.94
C C23 4 0.1520 0.6253 0.7705 0.94
C C24 4 0.1607 0.0433 0.7861 0.94
C C25 4 0.2101 0.1902 0.9941 0.94
C C26 4 0.2322 0.6296 0.7293 0.94
C C27 4 0.2389 0.0226 0.7786 0.94
C C28 4 0.2874 0.1668 0.9863 0.94
C C29 4 0.3013 0.0840 0.8785 0.94
C C30 4 0.3028 0.6143 0.8699 0.94
C C31 4 0.3338 0.7144 0.9671 0.94
C C32 4 0.3395 0.0010 0.4109 0.94
C C33 4 0.3979 0.7004 0.1001 0.94
C C34 4 0.4033 0.0166 0.5427 0.94
C C35 4 0.4317 0.5836 0.1365 0.94
C C36 4 0.0351 0.5407 0.6070 0.06
C C37 4 0.0400 0.0140 0.2720 0.06
C C38 4 0.0451 0.0688 0.9990 0.06
C C39 4 0.0995 0.6420 0.6270 0.06
C C40 4 0.1176 0.0790 0.9420 0.06
C C41 4 0.1330 0.0150 0.3460 0.06
C C42 4 0.1366 0.5100 0.3380 0.06
C C43 4 0.1620 0.6110 0.7840 0.06
C C44 4 0.1750 0.1700 0.0050 0.06
C C45 4 0.2100 0.0040 0.8000 0.06
C C46 4 0.2410 0.5890 0.7350 0.06
C C47 4 0.2500 0.1790 0.9700 0.06
C C48 4 0.2680 0.0920 0.8650 0.06
C C49 4 0.3080 0.5990 0.8750 0.06
C C50 4 0.3340 0.7190 0.9290 0.06
C C51 4 0.3380 0.0100 0.4570 0.06
C C52 4 0.3920 0.7300 0.0680 0.06
C C53 4 0.3960 0.5030 0.0950 0.06
C C54 4 0.4240 0.6220 0.1500 0.06
Cl Cl55 4 0.4817 0.1360 0.2330 0.06
Cl Cl56 4 0.4909 0.0669 0.1923 0.94
O O57 4 0.0820 0.7450 0.0970 0.06
O O58 4 0.0839 0.7490 0.0460 0.94
]
|
[0.221,0.998,0.236,0.339,0.578,0.846,0.305,0.774,0.423,0.496,0.443,0.466,0.883,0.597,0.759,0.989,0.383,0.998,0.782,0.612,1.0,0.619,0.445,0.427,0.408,0.322,0.292,0.292,0.26,0.244,0.239,0.227,0.225,0.224,0.213,0.202,0.191,0.182,0.18,0.177]
|
COD
|
2227540
|
C16H8F4I2N2S
|
data_[H32C64S4I8N8F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8040]
_cell_length_b [5.8290]
_cell_length_c [22.1640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C16SI2(NF2)2]
_chemical_formula_sum '[H32 C64 S4 I8 N8 F16]'
_cell_volume [1766.0851]
_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 0.0900 0.0242 0.7763 1.0
H H1 8 0.0905 0.4616 0.1455 1.0
H H2 8 0.1977 0.2373 0.7268 1.0
H H3 8 0.2032 0.2404 0.1028 1.0
C C4 8 0.0168 0.0980 0.9466 1.0
C C5 8 0.0460 0.1999 0.5181 1.0
C C6 8 0.0644 0.1036 0.4640 1.0
C C7 8 0.0779 0.2417 0.2158 1.0
C C8 8 0.1112 0.0326 0.2401 1.0
C C9 8 0.1121 0.3192 0.1635 1.0
C C10 8 0.1762 0.0926 0.7104 1.0
C C11 8 0.1787 0.1842 0.1379 1.0
S S12 4 0.0000 0.4266 0.2500 1.0
I I13 8 0.1601 0.2577 0.4101 1.0
N N14 8 0.2103 0.0202 0.6599 1.0
F F15 8 0.0292 0.1993 0.8934 1.0
F F16 8 0.0893 0.4003 0.5375 1.0
]
|
[0.424,0.675,0.511,0.191,0.27,0.984,0.376,0.794,0.541,0.289,0.617,0.611,0.584,0.387,0.662,0.75,0.363,0.541,0.653,0.427,1.0,0.934,0.518,0.508,0.424,0.404,0.389,0.369,0.353,0.323,0.319,0.286,0.278,0.272,0.251,0.239,0.234,0.234,0.23,0.226]
|
COD
|
2231529
|
C20H32Br4CuN2
|
data_[Cu4H128C80Br16N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1908]
_cell_length_b [9.6697]
_cell_length_c [29.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH32C20(Br2N)2]
_chemical_formula_sum '[Cu4 H128 C80 Br16 N8]'
_cell_volume [2579.4557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1762 0.7239 0.3617 1.0
H H1 4 0.0014 0.6641 0.2115 1.0
H H2 4 0.0044 0.8740 0.5111 1.0
H H3 4 0.0080 0.2111 0.2369 1.0
H H4 4 0.0103 0.6101 0.8070 1.0
H H5 4 0.0203 0.3208 0.2764 1.0
H H6 4 0.0383 0.0279 0.4980 1.0
H H7 4 0.0482 0.9566 0.5911 1.0
H H8 4 0.0966 0.1016 0.5724 1.0
H H9 4 0.1080 0.9653 0.0491 1.0
H H10 4 0.1230 0.9072 0.4739 1.0
H H11 4 0.1235 0.5444 0.6405 1.0
H H12 4 0.1241 0.9939 0.8476 1.0
H H13 4 0.1277 0.7005 0.7379 1.0
H H14 4 0.1285 0.0215 0.9990 1.0
H H15 4 0.1628 0.7485 0.5553 1.0
H H16 4 0.1652 0.9530 0.7609 1.0
H H17 4 0.1761 0.0041 0.2746 1.0
H H18 4 0.1816 0.5222 0.4698 1.0
H H19 4 0.1932 0.1904 0.0758 1.0
H H20 4 0.1950 0.1842 0.3373 1.0
H H21 4 0.1963 0.7380 0.0703 1.0
H H22 4 0.2008 0.0168 0.6045 1.0
H H23 4 0.2022 0.2272 0.0233 1.0
H H24 4 0.2055 0.6148 0.1547 1.0
H H25 4 0.2100 0.0507 0.2240 1.0
H H26 4 0.2154 0.3544 0.4163 1.0
H H27 4 0.2287 0.8720 0.9384 1.0
H H28 4 0.2371 0.3975 0.2421 1.0
H H29 4 0.2387 0.4844 0.5458 1.0
H H30 4 0.2387 0.3341 0.3225 1.0
H H31 4 0.2392 0.2806 0.2047 1.0
H H32 4 0.2420 0.1687 0.6803 1.0
C C33 4 0.0156 0.1981 0.6830 1.0
C C34 4 0.0435 0.2278 0.2675 1.0
C C35 4 0.0527 0.9283 0.8414 1.0
C C36 4 0.0795 0.9376 0.5022 1.0
C C37 4 0.0892 0.7968 0.8245 1.0
C C38 4 0.0959 0.4577 0.6513 1.0
C C39 4 0.1293 0.0105 0.5805 1.0
C C40 4 0.1682 0.2327 0.6750 1.0
C C41 4 0.1765 0.9724 0.0238 1.0
C C42 4 0.1977 0.3617 0.6597 1.0
C C43 4 0.2132 0.4352 0.4791 1.0
C C44 4 0.2132 0.8268 0.0072 1.0
C C45 4 0.2181 0.7209 0.0395 1.0
C C46 4 0.2285 0.3337 0.4474 1.0
C C47 4 0.2317 0.6951 0.7354 1.0
C C48 4 0.2333 0.0653 0.2559 1.0
C C49 4 0.2364 0.8017 0.9601 1.0
C C50 4 0.2436 0.4120 0.5248 1.0
C C51 4 0.2445 0.8076 0.5493 1.0
C C52 4 0.2461 0.7631 0.8159 1.0
Br Br53 4 0.0047 0.5390 0.3554 1.0
Br Br54 4 0.0135 0.9129 0.3709 1.0
Br Br55 4 0.1525 0.2183 0.9181 1.0
Br Br56 4 0.1670 0.3343 0.8007 1.0
N N57 4 0.1945 0.9434 0.5396 1.0
N N58 4 0.2012 0.2087 0.2684 1.0
]
|
[0.326,0.297,0.254,0.634,0.499,0.499,0.532,0.325,0.671,0.322,0.328,0.485,0.328,0.423,0.423,0.252,0.333,0.333,0.24,0.252,1.0,0.641,0.57,0.511,0.471,0.458,0.446,0.383,0.375,0.372,0.348,0.319,0.318,0.314,0.312,0.307,0.305,0.302,0.297,0.286]
|
COD
|
2216977
|
C4H8N2OS
|
data_[H32C16S4N8O4]
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 [5.0790]
_cell_length_b [14.3420]
_cell_length_c [9.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4SN2O]
_chemical_formula_sum '[H32 C16 S4 N8 O4]'
_cell_volume [658.8333]
_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 0.0891 0.2009 0.7261 1.0
H H1 4 0.1485 0.6151 0.1072 1.0
H H2 4 0.2596 0.1488 0.1788 1.0
H H3 4 0.3331 0.5422 0.0779 1.0
H H4 4 0.3445 0.1010 0.9660 1.0
H H5 4 0.3907 0.5870 0.3958 1.0
H H6 4 0.4082 0.6718 0.5022 1.0
H H7 4 0.4933 0.7193 0.2892 1.0
C C8 4 0.1446 0.6129 0.9084 1.0
C C9 4 0.1648 0.2365 0.5494 1.0
C C10 4 0.3596 0.1898 0.1325 1.0
C C11 4 0.4876 0.1323 0.0422 1.0
S S12 4 0.2613 0.5636 0.7812 1.0
N N13 4 0.0427 0.1855 0.6343 1.0
N N14 4 0.2170 0.5871 0.0470 1.0
O O15 4 0.1186 0.2210 0.4181 1.0
]
|
[0.353,0.247,0.328,0.424,0.577,0.467,0.648,0.175,0.683,0.448,0.258,0.427,0.301,0.661,0.373,0.402,0.284,0.128,0.622,0.817,1.0,0.627,0.342,0.267,0.253,0.244,0.206,0.202,0.185,0.177,0.167,0.16,0.16,0.157,0.15,0.139,0.132,0.127,0.126,0.125]
|
COD
|
2239869
|
C22H19NO2S
|
data_[H76C88S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5223]
_cell_length_b [6.2322]
_cell_length_c [22.2941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C22SNO2]
_chemical_formula_sum '[H76 C88 S4 N4 O8]'
_cell_volume [1804.6679]
_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 0.1469 0.2105 1.0
H H1 4 0.0022 0.1838 0.0321 1.0
H H2 4 0.0436 0.5055 0.3886 1.0
H H3 4 0.0926 0.0374 0.7320 1.0
H H4 4 0.0947 0.0000 0.5527 1.0
H H5 4 0.1722 0.5392 0.8869 1.0
H H6 4 0.1912 0.7330 0.0820 1.0
H H7 4 0.2078 0.1332 0.4823 1.0
H H8 4 0.2100 0.1258 0.3030 1.0
H H9 4 0.2809 0.0331 0.8142 1.0
H H10 4 0.3105 0.6461 0.4080 1.0
H H11 4 0.3875 0.0329 0.5312 1.0
H H12 4 0.3980 0.5629 0.2130 1.0
H H13 4 0.4299 0.6232 0.8729 1.0
H H14 4 0.4313 0.7161 0.1285 1.0
H H15 4 0.4462 0.0725 0.4190 1.0
H H16 4 0.4562 0.2386 0.5352 1.0
H H17 4 0.4590 0.1995 0.3238 1.0
H H18 4 0.4956 0.0856 0.7259 1.0
C C19 4 0.0069 0.6334 0.3803 1.0
C C20 4 0.0201 0.2179 0.1788 1.0
C C21 4 0.0208 0.2397 0.0723 1.0
C C22 4 0.0751 0.0932 0.6917 1.0
C C23 4 0.0763 0.0708 0.5847 1.0
C C24 4 0.1045 0.5141 0.1447 1.0
C C25 4 0.1682 0.7120 0.1630 1.0
C C26 4 0.2010 0.0975 0.3914 1.0
C C27 4 0.2214 0.2017 0.4484 1.0
C C28 4 0.2232 0.1963 0.3412 1.0
C C29 4 0.2621 0.0924 0.9553 1.0
C C30 4 0.2652 0.0988 0.8478 1.0
C C31 4 0.2660 0.5199 0.6229 1.0
C C32 4 0.2694 0.5349 0.5128 1.0
C C33 4 0.2837 0.5078 0.4041 1.0
C C34 4 0.3003 0.0657 0.0749 1.0
C C35 4 0.3661 0.2496 0.0953 1.0
C C36 4 0.3750 0.2007 0.6561 1.0
C C37 4 0.4301 0.1356 0.5597 1.0
C C38 4 0.4397 0.0239 0.6933 1.0
C C39 4 0.4798 0.5189 0.8954 1.0
C C40 4 0.4837 0.6166 0.1510 1.0
S S41 4 0.3067 0.1259 0.1908 1.0
N N42 4 0.2061 0.7017 0.6174 1.0
O O43 4 0.1870 0.7079 0.7148 1.0
O O44 4 0.2428 0.7252 0.5065 1.0
]
|
[0.495,0.504,0.658,0.184,0.334,0.346,0.504,0.867,0.318,0.493,0.666,0.183,0.334,0.707,0.433,0.972,0.183,0.675,0.243,0.592,1.0,0.925,0.775,0.683,0.664,0.614,0.541,0.534,0.518,0.49,0.363,0.337,0.306,0.298,0.292,0.285,0.283,0.279,0.277,0.271]
|
COD
|
2228412
|
C16H24Cl2O
|
data_[H96C64Cl8O4]
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_12_12_1]
_cell_length_a [8.4995]
_cell_length_b [10.2461]
_cell_length_c [18.1656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C16Cl2O]
_chemical_formula_sum '[H96 C64 Cl8 O4]'
_cell_volume [1581.9826]
_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 0.0253 0.7589 0.9199 1.0
H H1 4 0.0303 0.6966 0.2872 1.0
H H2 4 0.0451 0.4322 0.4083 1.0
H H3 4 0.0462 0.2373 0.6587 1.0
H H4 4 0.0484 0.5076 0.6686 1.0
H H5 4 0.0504 0.7180 0.1033 1.0
H H6 4 0.0638 0.9527 0.2784 1.0
H H7 4 0.0656 0.2592 0.8871 1.0
H H8 4 0.0692 0.9240 0.7206 1.0
H H9 4 0.0707 0.2350 0.8019 1.0
H H10 4 0.0716 0.4611 0.8314 1.0
H H11 4 0.0759 0.3720 0.3308 1.0
H H12 4 0.0809 0.5383 0.5854 1.0
H H13 4 0.0879 0.6453 0.8701 1.0
H H14 4 0.1083 0.6469 0.3602 1.0
H H15 4 0.1313 0.2990 0.1129 1.0
H H16 4 0.1444 0.5764 0.2855 1.0
H H17 4 0.1491 0.0936 0.0716 1.0
H H18 4 0.1715 0.7671 0.1622 1.0
H H19 4 0.1770 0.8780 0.0208 1.0
H H20 4 0.1801 0.0710 0.2729 1.0
H H21 4 0.2209 0.5039 0.6381 1.0
H H22 4 0.2298 0.9340 0.2423 1.0
H H23 4 0.2375 0.2555 0.5337 1.0
C C24 4 0.0035 0.1946 0.6161 1.0
C C25 4 0.0059 0.9052 0.1370 1.0
C C26 4 0.0064 0.2686 0.8418 1.0
C C27 4 0.0260 0.9123 0.6716 1.0
C C28 4 0.0652 0.6208 0.3136 1.0
C C29 4 0.0713 0.9879 0.5396 1.0
C C30 4 0.0747 0.0290 0.1735 1.0
C C31 4 0.1136 0.7922 0.1184 1.0
C C32 4 0.1208 0.5469 0.6346 1.0
C C33 4 0.1259 0.1036 0.5837 1.0
C C34 4 0.1401 0.6894 0.6530 1.0
C C35 4 0.1413 0.9634 0.6148 1.0
C C36 4 0.1435 0.9933 0.2488 1.0
C C37 4 0.1950 0.0992 0.1210 1.0
C C38 4 0.2101 0.2442 0.1373 1.0
C C39 4 0.2299 0.8249 0.0574 1.0
Cl Cl40 4 0.1329 0.4673 0.9759 1.0
Cl Cl41 4 0.1697 0.9389 0.4583 1.0
O O42 4 0.2489 0.2844 0.2120 1.0
]
|
[0.222,0.222,0.494,0.348,0.295,0.514,0.291,0.289,0.389,0.221,0.565,0.565,0.368,0.368,0.189,0.217,0.4,0.4,0.312,0.312,1.0,0.935,0.804,0.803,0.802,0.702,0.697,0.634,0.612,0.57,0.532,0.521,0.516,0.501,0.458,0.447,0.427,0.42,0.38,0.374]
|
COD
|
2220560
|
C13H17NO2
|
data_[H68C52N4O8]
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 [5.9131]
_cell_length_b [8.0101]
_cell_length_c [24.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C13NO2]
_chemical_formula_sum '[H68 C52 N4 O8]'
_cell_volume [1182.3416]
_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 0.0089 0.2301 0.7382 1.0
H H1 4 0.0680 0.6247 0.1036 1.0
H H2 4 0.0723 0.7808 0.1986 1.0
H H3 4 0.0820 0.5762 0.6857 1.0
H H4 4 0.0900 0.3742 0.0586 1.0
H H5 4 0.1072 0.6825 0.5043 1.0
H H6 4 0.1541 0.5342 0.9085 1.0
H H7 4 0.1553 0.6973 0.3799 1.0
H H8 4 0.1609 0.3829 0.1936 1.0
H H9 4 0.1623 0.5880 0.7765 1.0
H H10 4 0.1664 0.7439 0.9570 1.0
H H11 4 0.1805 0.9922 0.0037 1.0
H H12 4 0.1929 0.1434 0.8736 1.0
H H13 4 0.2223 0.0735 0.2639 1.0
H H14 4 0.2238 0.7601 0.3226 1.0
H H15 4 0.2270 0.1240 0.1625 1.0
H H16 4 0.2318 0.1679 0.3189 1.0
C C17 4 0.0197 0.3585 0.8609 1.0
C C18 4 0.0240 0.5080 0.8893 1.0
C C19 4 0.0484 0.8200 0.9537 1.0
C C20 4 0.0575 0.9692 0.9817 1.0
C C21 4 0.1136 0.5822 0.5230 1.0
C C22 4 0.1336 0.2826 0.5790 1.0
C C23 4 0.1457 0.6923 0.7571 1.0
C C24 4 0.1561 0.1211 0.6093 1.0
C C25 4 0.1872 0.6605 0.6982 1.0
C C26 4 0.1939 0.6016 0.0825 1.0
C C27 4 0.1971 0.1805 0.2811 1.0
C C28 4 0.2058 0.4520 0.0551 1.0
C C29 4 0.2269 0.2515 0.8591 1.0
N N30 4 0.1615 0.8099 0.6656 1.0
O O31 4 0.0328 0.7249 0.2245 1.0
O O32 4 0.1589 0.9056 0.1331 1.0
]
|
[0.268,0.304,0.259,0.239,0.184,0.261,0.204,0.287,0.38,0.246,0.348,0.496,0.469,0.2,0.358,0.424,0.54,0.563,0.575,0.318,1.0,0.548,0.513,0.475,0.331,0.306,0.28,0.212,0.2,0.19,0.16,0.156,0.151,0.133,0.126,0.11,0.11,0.102,0.088,0.083]
|
COD
|
2237643
|
C60H62CuN8O14
|
data_[Cu2H124C120N16O28]
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 [7.7161]
_cell_length_b [17.5500]
_cell_length_c [21.4485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH62C60(N4O7)2]
_chemical_formula_sum '[Cu2 H124 C120 N16 O28]'
_cell_volume [2816.6375]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0073 0.2222 0.0384 1.0
H H2 4 0.0285 0.5168 0.4047 1.0
H H3 4 0.0679 0.1676 0.3595 1.0
H H4 4 0.0705 0.5894 0.6573 1.0
H H5 4 0.0869 0.6229 0.8558 1.0
H H6 4 0.0925 0.6773 0.7984 1.0
H H7 4 0.1060 0.1549 0.5517 1.0
H H8 4 0.1559 0.5786 0.2555 1.0
H H9 4 0.1581 0.6147 0.4553 1.0
H H10 4 0.1758 0.2439 0.2414 1.0
H H11 4 0.1901 0.5984 0.8045 1.0
H H12 4 0.1974 0.0613 0.1834 1.0
H H13 4 0.2172 0.0552 0.4344 1.0
H H14 4 0.2478 0.7259 0.3217 1.0
H H15 4 0.2816 0.2186 0.9670 1.0
H H16 4 0.3089 0.0706 0.3088 1.0
H H17 4 0.3149 0.0847 0.4913 1.0
H H18 4 0.3301 0.1002 0.6715 1.0
H H19 4 0.3401 0.5811 0.0598 1.0
H H20 4 0.3402 0.2438 0.2105 1.0
H H21 4 0.3446 0.5455 0.3522 1.0
H H22 4 0.3452 0.7167 0.3945 1.0
H H23 4 0.3699 0.2358 0.2852 1.0
H H24 4 0.3771 0.1128 0.0288 1.0
H H25 4 0.4075 0.5854 0.9157 1.0
H H26 4 0.4337 0.6846 0.6295 1.0
H H27 4 0.4443 0.1387 0.3230 1.0
H H28 4 0.4480 0.7025 0.0774 1.0
H H29 4 0.4553 0.7367 0.3442 1.0
H H30 4 0.4718 0.0726 0.2772 1.0
H H31 4 0.4816 0.6333 0.7310 1.0
C C32 4 0.0057 0.6647 0.9752 1.0
C C33 4 0.0162 0.2336 0.8614 1.0
C C34 4 0.0195 0.0943 0.8802 1.0
C C35 4 0.0641 0.7387 0.9832 1.0
C C36 4 0.0795 0.0305 0.9175 1.0
C C37 4 0.0925 0.1653 0.8985 1.0
C C38 4 0.1003 0.5145 0.1403 1.0
C C39 4 0.1588 0.6406 0.8280 1.0
C C40 4 0.1849 0.1136 0.1877 1.0
C C41 4 0.2141 0.0363 0.9733 1.0
C C42 4 0.2229 0.0075 0.7033 1.0
C C43 4 0.2281 0.6050 0.4964 1.0
C C44 4 0.2283 0.5358 0.2581 1.0
C C45 4 0.2290 0.7446 0.5234 1.0
C C46 4 0.2294 0.1715 0.9545 1.0
C C47 4 0.2678 0.6214 0.0410 1.0
C C48 4 0.2767 0.5305 0.5157 1.0
C C49 4 0.2853 0.6644 0.5393 1.0
C C50 4 0.2872 0.1079 0.9912 1.0
C C51 4 0.2926 0.2231 0.2443 1.0
C C52 4 0.3321 0.0710 0.7078 1.0
C C53 4 0.3339 0.6942 0.0516 1.0
C C54 4 0.3403 0.5156 0.3161 1.0
C C55 4 0.3439 0.7442 0.3557 1.0
C C56 4 0.3847 0.1030 0.2910 1.0
C C57 4 0.3924 0.6463 0.5996 1.0
C C58 4 0.4333 0.6364 0.9103 1.0
C C59 4 0.4377 0.5709 0.6151 1.0
C C60 4 0.4442 0.0911 0.7665 1.0
C C61 4 0.4467 0.0489 0.8214 1.0
N N62 4 0.1038 0.6058 0.0048 1.0
N N63 4 0.2802 0.1430 0.2378 1.0
N N64 4 0.3187 0.6755 0.8659 1.0
N N65 4 0.3811 0.5136 0.5736 1.0
O O66 4 0.0173 0.0639 0.3591 1.0
O O67 4 0.0763 0.1455 0.1433 1.0
O O68 4 0.1136 0.2043 0.3809 1.0
O O69 4 0.1203 0.7345 0.6806 1.0
O O70 4 0.1223 0.0194 0.5910 1.0
O O71 4 0.2742 0.0436 0.4723 1.0
O O72 4 0.4290 0.1624 0.5550 1.0
]
|
[0.286,0.291,0.212,0.284,0.274,0.344,0.094,0.437,0.315,0.289,0.484,0.188,0.181,0.624,0.14,0.131,0.285,0.383,0.487,0.412,1.0,0.751,0.665,0.501,0.494,0.277,0.271,0.234,0.221,0.215,0.206,0.179,0.171,0.15,0.139,0.136,0.134,0.132,0.13,0.127]
|
COD
|
1546696
|
C20H22N4O3
|
data_[H88C80N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4118]
_cell_length_b [10.8934]
_cell_length_c [18.6996]
_cell_angle_alpha [101.6290]
_cell_angle_beta [91.7520]
_cell_angle_gamma [90.3510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C20N4O3]
_chemical_formula_sum '[H88 C80 N16 O12]'
_cell_volume [1876.8251]
_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 0.0118 0.5390 0.6635 1.0
H H1 2 0.0155 0.0556 0.8485 1.0
H H2 2 0.0221 0.7774 0.9626 1.0
H H3 2 0.0240 0.1262 0.4017 1.0
H H4 2 0.0428 0.5090 0.2666 1.0
H H5 2 0.0487 0.1877 0.5355 1.0
H H6 2 0.0823 0.2433 0.2897 1.0
H H7 2 0.0840 0.4591 0.4483 1.0
H H8 2 0.0893 0.7655 0.6005 1.0
H H9 2 0.0937 0.5795 0.3469 1.0
H H10 2 0.1249 0.2915 0.2177 1.0
H H11 2 0.1299 0.9081 0.6361 1.0
H H12 2 0.1389 0.2779 0.6406 1.0
H H13 2 0.1775 0.4350 0.5609 1.0
H H14 2 0.1845 0.1342 0.6339 1.0
H H15 2 0.2032 0.9476 0.2861 1.0
H H16 2 0.2159 0.7127 0.0326 1.0
H H17 2 0.2262 0.2172 0.0312 1.0
H H18 2 0.2266 0.4331 0.1470 1.0
H H19 2 0.2280 0.7294 0.2604 1.0
H H20 2 0.2302 0.4289 0.7656 1.0
H H21 2 0.2336 0.9378 0.1461 1.0
H H22 2 0.2392 0.9992 0.9025 1.0
H H23 2 0.2416 0.8906 0.9489 1.0
H H24 2 0.2420 0.2289 0.2624 1.0
H H25 2 0.2734 0.4478 0.2881 1.0
H H26 2 0.3022 0.9285 0.7629 1.0
H H27 2 0.3084 0.5006 0.9054 1.0
H H28 2 0.3126 0.3922 0.9520 1.0
H H29 2 0.3311 0.9352 0.5594 1.0
H H30 2 0.3313 0.6324 0.6316 1.0
H H31 2 0.3442 0.7909 0.2172 1.0
H H32 2 0.3782 0.7763 0.6377 1.0
H H33 2 0.3875 0.4094 0.6377 1.0
H H34 2 0.3900 0.7427 0.2898 1.0
H H35 2 0.3932 0.0787 0.3464 1.0
H H36 2 0.4118 0.9591 0.4470 1.0
H H37 2 0.4188 0.2658 0.6032 1.0
H H38 2 0.4306 0.0107 0.2652 1.0
H H39 2 0.4558 0.6878 0.5335 1.0
H H40 2 0.4643 0.6282 0.3999 1.0
H H41 2 0.4657 0.7203 0.0358 1.0
H H42 2 0.4764 0.4401 0.1489 1.0
H H43 2 0.4950 0.9597 0.3337 1.0
C C44 2 0.0299 0.1645 0.0592 1.0
C C45 2 0.0336 0.9993 0.1269 1.0
C C46 2 0.0423 0.9165 0.9057 1.0
C C47 2 0.0454 0.8421 0.4612 1.0
C C48 2 0.0688 0.4979 0.3160 1.0
C C49 2 0.0772 0.8530 0.5960 1.0
C C50 2 0.0938 0.8565 0.3939 1.0
C C51 2 0.1329 0.8707 0.5241 1.0
C C52 2 0.1332 0.2043 0.6640 1.0
C C53 2 0.1579 0.2821 0.2665 1.0
C C54 2 0.1767 0.1619 0.0554 1.0
C C55 2 0.1778 0.4283 0.4512 1.0
C C56 2 0.1811 0.9951 0.1239 1.0
C C57 2 0.1960 0.4112 0.3130 1.0
C C58 2 0.1977 0.2351 0.7392 1.0
C C59 2 0.2027 0.5720 0.0893 1.0
C C60 2 0.2028 0.9142 0.9038 1.0
C C61 2 0.2326 0.8995 0.3865 1.0
C C62 2 0.2336 0.4141 0.5189 1.0
C C63 2 0.2370 0.3499 0.7796 1.0
C C64 2 0.2489 0.0760 0.0880 1.0
C C65 2 0.2544 0.3990 0.3879 1.0
C C66 2 0.2695 0.6577 0.0561 1.0
C C67 2 0.2696 0.9145 0.5173 1.0
C C68 2 0.2757 0.4906 0.1243 1.0
C C69 2 0.2829 0.9113 0.3114 1.0
C C70 2 0.2960 0.8494 0.7767 1.0
C C71 2 0.3141 0.7820 0.2656 1.0
C C72 2 0.3178 0.9287 0.4499 1.0
C C73 2 0.3299 0.7347 0.7364 1.0
C C74 2 0.3451 0.4161 0.9067 1.0
C C75 2 0.3703 0.3697 0.5257 1.0
C C76 2 0.3862 0.7032 0.6616 1.0
C C77 2 0.3940 0.3557 0.3957 1.0
C C78 2 0.4120 0.9978 0.3145 1.0
C C79 2 0.4171 0.6616 0.0579 1.0
C C80 2 0.4234 0.4952 0.1253 1.0
C C81 2 0.4336 0.3527 0.5980 1.0
C C82 2 0.4499 0.3416 0.4630 1.0
C C83 2 0.4939 0.5800 0.0919 1.0
N N84 2 0.0461 0.5660 0.0866 1.0
N N85 2 0.2273 0.1475 0.7793 1.0
N N86 2 0.2521 0.8251 0.8400 1.0
N N87 2 0.2577 0.7025 0.8407 1.0
N N88 2 0.2815 0.2032 0.8435 1.0
N N89 2 0.2873 0.3263 0.8431 1.0
N N90 2 0.3047 0.6465 0.7768 1.0
N N91 2 0.4050 0.0711 0.0839 1.0
O O92 2 0.0124 0.8307 0.3302 1.0
O O93 2 0.0124 0.5137 0.8866 1.0
O O94 2 0.0186 0.3597 0.9432 1.0
O O95 2 0.4652 0.1501 0.0577 1.0
O O96 2 0.4666 0.9892 0.1080 1.0
O O97 2 0.4680 0.3303 0.3320 1.0
]
|
[0.194,0.27,0.226,0.23,0.359,0.226,0.23,0.243,0.27,0.237,0.312,0.215,0.299,0.296,0.195,0.243,0.293,0.625,0.43,0.237,1.0,0.948,0.883,0.767,0.716,0.651,0.617,0.556,0.541,0.51,0.498,0.428,0.319,0.312,0.299,0.268,0.257,0.257,0.252,0.238]
|
COD
|
2235250
|
C15H13N3O4
|
data_[H26C30N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8472]
_cell_length_b [4.8269]
_cell_length_c [21.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C15N3O4]
_chemical_formula_sum '[H26 C30 N6 O8]'
_cell_volume [702.9211]
_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 0.6553 0.4648 1.0
H H1 2 0.0150 0.5500 0.2629 1.0
H H2 2 0.0535 0.0941 0.6067 1.0
H H3 2 0.1101 0.3504 0.0291 1.0
H H4 2 0.1692 0.3152 0.5720 1.0
H H5 2 0.2018 0.1826 0.8121 1.0
H H6 2 0.2247 0.9817 0.4044 1.0
H H7 2 0.3364 0.6870 0.0087 1.0
H H8 2 0.3438 0.5492 0.2778 1.0
H H9 2 0.3629 0.1519 0.6620 1.0
H H10 2 0.3871 0.2601 0.9207 1.0
H H11 2 0.4471 0.1480 0.1887 1.0
H H12 2 0.4919 0.5992 0.5337 1.0
C C13 2 0.0667 0.1711 0.2959 1.0
C C14 2 0.1013 0.1411 0.5677 1.0
C C15 2 0.2229 0.3800 0.0569 1.0
C C16 2 0.2529 0.2545 0.3343 1.0
C C17 2 0.2599 0.2248 0.1111 1.0
C C18 2 0.2609 0.0089 0.8151 1.0
C C19 2 0.3057 0.1192 0.3912 1.0
C C20 2 0.3576 0.5802 0.0450 1.0
C C21 2 0.3780 0.4556 0.3154 1.0
C C22 2 0.3986 0.8851 0.5915 1.0
C C23 2 0.4255 0.2586 0.1530 1.0
C C24 2 0.4392 0.9617 0.8590 1.0
C C25 2 0.4471 0.0197 0.6483 1.0
C C26 2 0.4758 0.1221 0.9128 1.0
C C27 2 0.4763 0.1874 0.4278 1.0
N N28 2 0.0208 0.8715 0.7416 1.0
N N29 2 0.1167 0.0136 0.1243 1.0
N N30 2 0.1885 0.8103 0.7812 1.0
O O31 2 0.0014 0.4376 0.7017 1.0
O O32 2 0.0350 0.4935 0.9118 1.0
O O33 2 0.1567 0.8641 0.1699 1.0
O O34 2 0.2323 0.9319 0.5515 1.0
]
|
[0.277,0.323,0.296,0.478,0.355,0.258,0.653,0.31,0.185,0.224,0.157,0.251,0.374,0.567,0.67,0.468,0.542,0.667,0.561,0.274,1.0,0.8,0.574,0.524,0.48,0.452,0.416,0.414,0.293,0.286,0.255,0.234,0.187,0.144,0.139,0.137,0.135,0.125,0.113,0.106]
|
COD
|
2014842
|
C31H22
|
data_[H88C124]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7900]
_cell_length_b [18.4004]
_cell_length_c [14.9062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C31]
_chemical_formula_sum '[H88 C124]'
_cell_volume [2149.5239]
_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 0.0150 0.7473 0.7862 1.0
H H1 4 0.0289 0.5275 0.7711 1.0
H H2 4 0.0415 0.1554 0.3738 1.0
H H3 4 0.0632 0.0997 0.5248 1.0
H H4 4 0.1275 0.7103 0.5120 1.0
H H5 4 0.1311 0.0404 0.0065 1.0
H H6 4 0.1391 0.1596 0.9582 1.0
H H7 4 0.1638 0.6398 0.8272 1.0
H H8 4 0.1686 0.5861 0.5137 1.0
H H9 4 0.1798 0.5529 0.0272 1.0
H H10 4 0.2102 0.0129 0.1937 1.0
H H11 4 0.2220 0.2453 0.5950 1.0
H H12 4 0.2239 0.6654 0.3284 1.0
H H13 4 0.2551 0.0195 0.8222 1.0
H H14 4 0.3239 0.0127 0.4230 1.0
H H15 4 0.3419 0.7069 0.0773 1.0
H H16 4 0.4250 0.5409 0.5834 1.0
H H17 4 0.4351 0.0388 0.6204 1.0
H H18 4 0.4454 0.5636 0.2289 1.0
H H19 4 0.4606 0.2467 0.0713 1.0
H H20 4 0.4671 0.6188 0.3799 1.0
H H21 4 0.4955 0.6576 0.8055 1.0
C C22 4 0.0323 0.0705 0.7447 1.0
C C23 4 0.0398 0.2015 0.7359 1.0
C C24 4 0.0447 0.6035 0.0576 1.0
C C25 4 0.0479 0.6375 0.7880 1.0
C C26 4 0.0576 0.6366 0.1470 1.0
C C27 4 0.1664 0.0782 0.0632 1.0
C C28 4 0.1705 0.1494 0.0341 1.0
C C29 4 0.1887 0.5760 0.0884 1.0
C C30 4 0.2008 0.0655 0.8004 1.0
C C31 4 0.2086 0.1968 0.7926 1.0
C C32 4 0.2132 0.0616 0.1741 1.0
C C33 4 0.2151 0.6425 0.2671 1.0
C C34 4 0.2202 0.2060 0.1152 1.0
C C35 4 0.2321 0.6930 0.5400 1.0
C C36 4 0.2571 0.6188 0.5415 1.0
C C37 4 0.2645 0.1180 0.2559 1.0
C C38 4 0.2669 0.1898 0.2255 1.0
C C39 4 0.2884 0.1291 0.8235 1.0
C C40 4 0.3267 0.1178 0.3798 1.0
C C41 4 0.3314 0.2417 0.3295 1.0
C C42 4 0.3463 0.5821 0.2082 1.0
C C43 4 0.3516 0.0613 0.4528 1.0
C C44 4 0.3591 0.7423 0.5791 1.0
C C45 4 0.3593 0.6150 0.2976 1.0
C C46 4 0.3673 0.1893 0.4245 1.0
C C47 4 0.4089 0.5917 0.5829 1.0
C C48 4 0.4177 0.0770 0.5699 1.0
C C49 4 0.4332 0.2047 0.5413 1.0
C C50 4 0.4587 0.1479 0.6140 1.0
C C51 4 0.4627 0.1407 0.8763 1.0
C C52 4 0.4892 0.2154 0.8793 1.0
]
|
[0.185,0.258,0.234,0.367,0.385,0.291,0.38,0.306,0.185,0.17,0.313,0.136,0.142,0.264,0.183,0.373,0.14,0.3,0.212,0.562,1.0,0.884,0.705,0.457,0.365,0.326,0.237,0.17,0.158,0.148,0.145,0.145,0.139,0.134,0.129,0.127,0.12,0.114,0.112,0.106]
|
COD
|
2213502
|
C4H11Br2N
|
data_[H44C16Br8N4]
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 [Pnma]
_cell_length_a [19.6740]
_cell_length_b [6.9319]
_cell_length_c [5.7038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C4Br2N]
_chemical_formula_sum '[H44 C16 Br8 N4]'
_cell_volume [777.8740]
_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 0.0380 0.1400 0.7630 1.0
H H1 8 0.0730 0.0840 0.2490 1.0
H H2 8 0.1110 0.5390 0.0450 1.0
H H3 8 0.1540 0.0750 0.2290 1.0
H H4 8 0.1580 0.1310 0.7250 1.0
H H5 4 0.0070 0.2500 0.9730 1.0
C C6 8 0.1104 0.0733 0.1478 1.0
C C7 4 0.0417 0.2500 0.8602 1.0
C C8 4 0.1621 0.2500 0.8147 1.0
Br Br9 4 0.0828 0.7500 0.6162 1.0
Br Br10 4 0.2467 0.7500 0.4454 1.0
N N11 4 0.1068 0.2500 0.9960 1.0
]
|
[0.285,0.229,0.542,0.586,0.929,0.962,0.471,0.621,0.83,0.763,0.48,0.245,0.408,0.458,0.777,0.303,0.575,0.565,0.746,0.894,1.0,0.577,0.544,0.523,0.344,0.323,0.254,0.254,0.191,0.173,0.165,0.157,0.157,0.155,0.153,0.137,0.136,0.112,0.11,0.109]
|
COD
|
2008756
|
C13H17NO5S
|
data_[H136C104S8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3530]
_cell_length_b [9.1650]
_cell_length_c [36.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H17C13SNO5]
_chemical_formula_sum '[H136 C104 S8 N8 O40]'
_cell_volume [2780.4099]
_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 0.0091 0.0109 0.8306 1.0
H H1 8 0.0097 0.1526 0.2523 1.0
H H2 8 0.0378 0.6878 0.5336 1.0
H H3 8 0.0478 0.1918 0.6849 1.0
H H4 8 0.0712 0.6871 0.5765 1.0
H H5 8 0.0835 0.7023 0.7579 1.0
H H6 8 0.0910 0.6667 0.0537 1.0
H H7 8 0.1525 0.5496 0.6488 1.0
H H8 8 0.1748 0.1919 0.7171 1.0
H H9 8 0.2074 0.0093 0.4950 1.0
H H10 8 0.2137 0.0518 0.2061 1.0
H H11 8 0.2215 0.6556 0.1748 1.0
H H12 8 0.2222 0.1427 0.9820 1.0
H H13 8 0.2350 0.7170 0.8164 1.0
H H14 8 0.2360 0.2163 0.9183 1.0
H H15 8 0.2393 0.6416 0.1055 1.0
H H16 8 0.2420 0.0136 0.9534 1.0
C C17 8 0.0331 0.1224 0.1248 1.0
C C18 8 0.0370 0.6989 0.9366 1.0
C C19 8 0.0374 0.7080 0.2681 1.0
C C20 8 0.0858 0.0312 0.1576 1.0
C C21 8 0.0950 0.2482 0.2044 1.0
C C22 8 0.1038 0.7281 0.5531 1.0
C C23 8 0.1219 0.2431 0.5707 1.0
C C24 8 0.1231 0.6665 0.3830 1.0
C C25 8 0.1544 0.1698 0.1009 1.0
C C26 8 0.1578 0.7445 0.9136 1.0
C C27 8 0.1679 0.6192 0.2855 1.0
C C28 8 0.1808 0.1190 0.1865 1.0
C C29 8 0.2120 0.5602 0.9749 1.0
S S30 8 0.2105 0.1208 0.3549 1.0
N N31 8 0.2478 0.6929 0.3144 1.0
O O32 8 0.0544 0.6097 0.9665 1.0
O O33 8 0.0728 0.1952 0.3687 1.0
O O34 8 0.2017 0.0049 0.7769 1.0
O O35 8 0.2022 0.5340 0.8498 1.0
O O36 8 0.2319 0.1930 0.5463 1.0
]
|
[0.607,0.26,0.236,0.722,0.054,0.217,0.437,0.846,0.445,0.818,0.676,0.982,0.247,0.722,0.95,0.686,0.35,0.23,0.569,0.347,1.0,0.74,0.465,0.442,0.438,0.376,0.331,0.311,0.239,0.232,0.214,0.204,0.192,0.181,0.174,0.166,0.153,0.15,0.145,0.144]
|
COD
|
2105051
|
Cl4CuO12Pb5Se4
|
data_[Cu4Pb20Se16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
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 [24.9170]
_cell_length_b [5.5060]
_cell_length_c [14.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPb5Se4(ClO3)4]
_chemical_formula_sum '[Cu4 Pb20 Se16 Cl16 O48]'
_cell_volume [1912.8206]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.5000 0.0000 1.0
Pb Pb1 8 0.1059 0.0639 0.1742 1.0
Pb Pb2 8 0.2314 0.4877 0.6279 1.0
Pb Pb3 4 0.0000 0.4380 0.7500 1.0
Se Se4 8 0.0461 0.0030 0.4147 1.0
Se Se5 8 0.1626 0.4920 0.8293 1.0
Cl Cl6 8 0.1203 0.4930 0.0340 1.0
Cl Cl7 8 0.2029 0.0100 0.5440 1.0
O O8 8 0.0067 0.2630 0.3820 1.0
O O9 8 0.0173 0.1930 0.5960 1.0
O O10 8 0.0641 0.0680 0.8090 1.0
O O11 8 0.1033 0.4300 0.2540 1.0
O O12 8 0.1810 0.2700 0.7700 1.0
O O13 8 0.1886 0.2470 0.2850 1.0
]
|
[0.161,0.558,0.802,0.622,0.944,0.656,0.666,0.514,0.858,0.575,0.873,0.189,0.272,0.778,0.404,0.494,0.425,0.782,0.479,0.934,1.0,0.327,0.313,0.282,0.28,0.239,0.22,0.191,0.189,0.183,0.18,0.179,0.158,0.152,0.15,0.145,0.14,0.134,0.123,0.117]
|
COD
|
2236792
|
C11H13N3S
|
data_[H52C44S4N12]
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 [P2_1/c]
_cell_length_a [5.5265]
_cell_length_b [9.4670]
_cell_length_c [23.0886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C11SN3]
_chemical_formula_sum '[H52 C44 S4 N12]'
_cell_volume [1178.7036]
_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 0.0127 0.5157 0.3490 1.0
H H1 4 0.0210 0.7275 0.7717 1.0
H H2 4 0.1217 0.6329 0.0921 1.0
H H3 4 0.1432 0.5440 0.9309 1.0
H H4 4 0.2321 0.5860 0.5254 1.0
H H5 4 0.2596 0.2071 0.8128 1.0
H H6 4 0.2773 0.0387 0.4877 1.0
H H7 4 0.3057 0.5698 0.2066 1.0
H H8 4 0.3217 0.0957 0.6352 1.0
H H9 4 0.3290 0.0780 0.4256 1.0
H H10 4 0.3403 0.7435 0.8536 1.0
H H11 4 0.3776 0.0888 0.2109 1.0
H H12 4 0.4073 0.0368 0.9161 1.0
C C13 4 0.0060 0.7395 0.5302 1.0
C C14 4 0.0327 0.0553 0.8226 1.0
C C15 4 0.1564 0.6673 0.7753 1.0
C C16 4 0.1631 0.5688 0.7308 1.0
C C17 4 0.2053 0.0465 0.4461 1.0
C C18 4 0.2374 0.1334 0.8378 1.0
C C19 4 0.3476 0.6766 0.8245 1.0
C C20 4 0.3686 0.0205 0.2393 1.0
C C21 4 0.4250 0.1101 0.8905 1.0
C C22 4 0.4415 0.5095 0.2111 1.0
C C23 4 0.4506 0.0884 0.6686 1.0
S S24 4 0.2124 0.1958 0.0299 1.0
N N25 4 0.0023 0.1479 0.4370 1.0
N N26 4 0.2104 0.6576 0.5466 1.0
N N27 4 0.3829 0.6898 0.5974 1.0
]
|
[0.274,0.224,0.307,0.29,0.226,0.213,0.522,0.305,0.184,0.212,0.286,0.175,0.586,0.303,0.317,0.445,0.219,0.388,0.203,0.455,1.0,0.726,0.668,0.349,0.342,0.298,0.296,0.239,0.196,0.173,0.166,0.163,0.157,0.15,0.147,0.143,0.14,0.136,0.134,0.13]
|
COD
|
2217560
|
C36H36Cl2Mn2N4O4
|
data_[Mn2H36C36N4Cl2O4]
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
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 [7.8261]
_cell_length_b [9.8046]
_cell_length_c [11.2372]
_cell_angle_alpha [97.2070]
_cell_angle_beta [94.7010]
_cell_angle_gamma [108.0810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH18C18N2ClO2]
_chemical_formula_sum '[Mn2 H36 C36 N4 Cl2 O4]'
_cell_volume [806.4868]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0332 0.9349 0.1328 1.0
H H1 2 0.0604 0.4177 0.5976 1.0
H H2 2 0.0687 0.5063 0.8230 1.0
H H3 2 0.1439 0.8126 0.4685 1.0
H H4 2 0.1993 0.5030 0.1910 1.0
H H5 2 0.2528 0.5472 0.0634 1.0
H H6 2 0.2637 0.3111 0.7431 1.0
H H7 2 0.2802 0.0054 0.4978 1.0
H H8 2 0.3142 0.5054 0.4963 1.0
H H9 2 0.3238 0.1672 0.5679 1.0
H H10 2 0.3426 0.5726 0.7445 1.0
H H11 2 0.3509 0.4512 0.1297 1.0
H H12 2 0.3542 0.3622 0.3270 1.0
H H13 2 0.3738 0.3964 0.9423 1.0
H H14 2 0.3829 0.2412 0.9677 1.0
H H15 2 0.4146 0.2348 0.7669 1.0
H H16 2 0.4250 0.0625 0.6170 1.0
H H17 2 0.4379 0.9934 0.8891 1.0
H H18 2 0.4753 0.1817 0.2269 1.0
C C19 2 0.0262 0.8673 0.6163 1.0
C C20 2 0.0442 0.7773 0.5118 1.0
C C21 2 0.0780 0.3594 0.5286 1.0
C C22 2 0.0872 0.7094 0.9088 1.0
C C23 2 0.0921 0.3341 0.0498 1.0
C C24 2 0.1226 0.1893 0.3192 1.0
C C25 2 0.1437 0.6051 0.8378 1.0
C C26 2 0.1614 0.0124 0.6543 1.0
C C27 2 0.2018 0.8569 0.9295 1.0
C C28 2 0.2281 0.4120 0.4680 1.0
C C29 2 0.2364 0.4709 0.1141 1.0
C C30 2 0.2500 0.3270 0.3664 1.0
C C31 2 0.2963 0.2402 0.7881 1.0
C C32 2 0.3054 0.6445 0.7899 1.0
C C33 2 0.3108 0.0666 0.5775 1.0
C C34 2 0.3112 0.2902 0.9230 1.0
C C35 2 0.3629 0.8946 0.8771 1.0
C C36 2 0.4149 0.7907 0.8080 1.0
N N37 2 0.1287 0.2548 0.9599 1.0
N N38 2 0.1560 0.0953 0.7532 1.0
Cl Cl39 2 0.2328 0.8217 0.2341 1.0
O O40 2 0.1517 0.1231 0.2168 1.0
O O41 2 0.1568 0.9640 0.9928 1.0
]
|
[0.267,0.337,0.417,0.133,0.384,0.445,0.541,0.515,0.304,0.629,0.107,0.423,0.298,0.394,0.432,0.652,0.571,0.841,0.521,0.636,1.0,0.68,0.513,0.441,0.372,0.352,0.324,0.31,0.238,0.237,0.228,0.227,0.214,0.212,0.199,0.191,0.191,0.185,0.185,0.179]
|
COD
|
2232163
|
C18H19ClN2O3
|
data_[H38C36N4Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7610]
_cell_length_b [9.6281]
_cell_length_c [10.7951]
_cell_angle_alpha [76.8780]
_cell_angle_beta [83.0280]
_cell_angle_gamma [77.6320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C18N2ClO3]
_chemical_formula_sum '[H38 C36 N4 Cl2 O6]'
_cell_volume [863.6912]
_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 0.0139 0.1494 0.6070 1.0
H H1 2 0.1212 0.0522 0.0441 1.0
H H2 2 0.1434 0.8492 0.2047 1.0
H H3 2 0.1861 0.9423 0.5799 1.0
H H4 2 0.1868 0.1544 0.3640 1.0
H H5 2 0.2088 0.5705 0.3949 1.0
H H6 2 0.2570 0.3459 0.2115 1.0
H H7 2 0.2627 0.6082 0.8040 1.0
H H8 2 0.2668 0.3076 0.4644 1.0
H H9 2 0.2949 0.3108 0.8865 1.0
H H10 2 0.3012 0.2056 0.1539 1.0
H H11 2 0.3137 0.0910 0.8308 1.0
H H12 2 0.3331 0.3234 0.7390 1.0
H H13 2 0.3473 0.6306 0.3289 1.0
H H14 2 0.3487 0.1515 0.5313 1.0
H H15 2 0.3567 0.0616 0.3523 1.0
H H16 2 0.4412 0.0817 0.9240 1.0
H H17 2 0.4820 0.6623 0.0974 1.0
H H18 2 0.4878 0.0942 0.7776 1.0
C C19 2 0.0216 0.0667 0.6719 1.0
C C20 2 0.0469 0.8215 0.8639 1.0
C C21 2 0.0586 0.0538 0.1199 1.0
C C22 2 0.0716 0.9328 0.2153 1.0
C C23 2 0.1005 0.5588 0.6331 1.0
C C24 2 0.1255 0.9428 0.6568 1.0
C C25 2 0.1440 0.8181 0.7513 1.0
C C26 2 0.2279 0.6302 0.6164 1.0
C C27 2 0.2638 0.6855 0.7274 1.0
C C28 2 0.2971 0.1595 0.3488 1.0
C C29 2 0.3094 0.6487 0.5018 1.0
C C30 2 0.3260 0.2516 0.2181 1.0
C C31 2 0.3445 0.2227 0.4516 1.0
C C32 2 0.3742 0.2814 0.8216 1.0
C C33 2 0.4070 0.1237 0.8401 1.0
C C34 2 0.4260 0.7194 0.7008 1.0
C C35 2 0.4933 0.2721 0.1923 1.0
C C36 2 0.4993 0.7356 0.5852 1.0
N N37 2 0.0042 0.4987 0.3508 1.0
N N38 2 0.2858 0.6124 0.3964 1.0
Cl Cl39 2 0.0564 0.6716 0.9862 1.0
O O40 2 0.4398 0.7121 0.4821 1.0
O O41 2 0.4419 0.7141 0.9155 1.0
O O42 2 0.4901 0.6653 0.1715 1.0
]
|
[0.263,0.255,0.305,0.231,0.243,0.214,0.315,0.156,0.392,0.292,0.31,0.245,0.298,0.276,0.141,0.386,0.436,0.235,0.584,0.337,1.0,0.393,0.362,0.338,0.332,0.325,0.323,0.261,0.244,0.24,0.221,0.184,0.171,0.17,0.168,0.168,0.158,0.158,0.157,0.156]
|
COD
|
2217587
|
C14H14O4
|
data_[H56C56O16]
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 [7.9125]
_cell_length_b [9.5545]
_cell_length_c [15.7466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7O2]
_chemical_formula_sum '[H56 C56 O16]'
_cell_volume [1132.1139]
_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 0.0139 0.6234 0.3978 1.0
H H1 4 0.0216 0.6165 0.9474 1.0
H H2 4 0.1703 0.5588 0.5580 1.0
H H3 4 0.2023 0.6743 0.8636 1.0
H H4 4 0.2271 0.0307 0.7320 1.0
H H5 4 0.2659 0.5755 0.0695 1.0
H H6 4 0.2753 0.6702 0.3557 1.0
H H7 4 0.2977 0.5186 0.4982 1.0
H H8 4 0.3087 0.5211 0.7681 1.0
H H9 4 0.4026 0.1546 0.6600 1.0
H H10 4 0.4421 0.1064 0.1778 1.0
H H11 4 0.4429 0.6310 0.9829 1.0
H H12 4 0.4538 0.6975 0.6131 1.0
H H13 4 0.4826 0.2143 0.0259 1.0
C C14 4 0.0196 0.2229 0.3842 1.0
C C15 4 0.0563 0.7008 0.9866 1.0
C C16 4 0.1134 0.6782 0.4392 1.0
C C17 4 0.1709 0.2058 0.7921 1.0
C C18 4 0.1944 0.1519 0.3027 1.0
C C19 4 0.2209 0.6735 0.0681 1.0
C C20 4 0.2340 0.5954 0.5175 1.0
C C21 4 0.2448 0.1289 0.7394 1.0
C C22 4 0.2477 0.7385 0.3968 1.0
C C23 4 0.2937 0.0773 0.2610 1.0
C C24 4 0.3476 0.2034 0.6970 1.0
C C25 4 0.3547 0.7188 0.5574 1.0
C C26 4 0.3712 0.1537 0.2076 1.0
C C27 4 0.4131 0.7320 0.9781 1.0
O O28 4 0.0645 0.1596 0.8412 1.0
O O29 4 0.0790 0.2407 0.4748 1.0
O O30 4 0.1046 0.1041 0.3592 1.0
O O31 4 0.1610 0.7049 0.1438 1.0
]
|
[0.33,0.347,0.552,0.562,0.167,0.444,0.567,0.833,0.594,0.613,0.33,0.44,0.391,0.263,0.245,0.338,0.42,0.564,0.185,0.379,1.0,0.524,0.394,0.324,0.314,0.278,0.252,0.232,0.201,0.197,0.193,0.185,0.178,0.169,0.162,0.159,0.155,0.149,0.144,0.141]
|
COD
|
4103519
|
C7H5FN3S4
|
data_[H20C28S16N12F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1026]
_cell_length_b [11.0754]
_cell_length_c [17.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7S4N3F]
_chemical_formula_sum '[H20 C28 S16 N12 F4]'
_cell_volume [937.1035]
_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 0.0341 0.1282 0.0489 1.0
H H1 4 0.0965 0.0955 0.5494 1.0
H H2 4 0.2091 0.1911 0.6341 1.0
H H3 4 0.2300 0.7337 0.4542 1.0
H H4 4 0.3614 0.2014 0.5525 1.0
C C5 4 0.0127 0.6503 0.6848 1.0
C C6 4 0.0393 0.7185 0.4702 1.0
C C7 4 0.0523 0.1499 0.9021 1.0
C C8 4 0.1701 0.1862 0.5684 1.0
C C9 4 0.2226 0.7219 0.7277 1.0
C C10 4 0.3089 0.7058 0.1021 1.0
C C11 4 0.3719 0.7062 0.1890 1.0
S S12 4 0.1879 0.0576 0.7712 1.0
S S13 4 0.3095 0.0539 0.3785 1.0
S S14 4 0.3613 0.1123 0.2617 1.0
S S15 4 0.4202 0.0024 0.8914 1.0
N N16 4 0.1028 0.7197 0.5592 1.0
N N17 4 0.2520 0.0849 0.9440 1.0
N N18 4 0.4432 0.6374 0.0641 1.0
F F19 4 0.2822 0.7220 0.8088 1.0
]
|
[0.332,0.286,0.404,0.36,0.611,0.336,0.52,0.619,0.231,0.268,0.374,0.301,0.449,0.148,0.35,0.272,0.363,0.641,0.376,0.496,1.0,0.673,0.476,0.464,0.369,0.369,0.366,0.335,0.33,0.321,0.293,0.285,0.275,0.274,0.255,0.251,0.236,0.233,0.231,0.182]
|
COD
|
2243160
|
C19H19N5O5
|
data_[H38C38N10O10]
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 [P1]
_cell_length_a [6.9346]
_cell_length_b [8.4380]
_cell_length_c [16.6963]
_cell_angle_alpha [79.8260]
_cell_angle_beta [89.8480]
_cell_angle_gamma [80.4880]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H19C19(NO)5]
_chemical_formula_sum '[H38 C38 N10 O10]'
_cell_volume [948.0323]
_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 1 0.0548 0.9327 0.2121 1.0
H H1 1 0.1284 0.7482 0.7336 1.0
H H2 1 0.1315 0.2103 0.8620 1.0
H H3 1 0.1401 0.5645 0.6429 1.0
H H4 1 0.1647 0.8059 0.5521 1.0
H H5 1 0.1936 0.3841 0.2536 1.0
H H6 1 0.2197 0.8449 0.7943 1.0
H H7 1 0.2258 0.9516 0.4149 1.0
H H8 1 0.2271 0.4398 0.1586 1.0
H H9 1 0.2388 0.5636 0.2202 1.0
H H10 1 0.2596 0.8829 0.6989 1.0
H H11 1 0.2845 0.4791 0.8123 1.0
H H12 1 0.2953 0.3013 0.4645 1.0
H H13 1 0.3040 0.7900 0.9681 1.0
H H14 1 0.3209 0.5415 0.3744 1.0
H H15 1 0.3620 0.1920 0.1427 1.0
H H16 1 0.3777 0.5671 0.8765 1.0
H H17 1 0.4450 0.6216 0.7057 1.0
H H18 1 0.4503 0.0796 0.7896 1.0
H H19 1 0.4997 0.8879 0.0557 1.0
H H20 1 0.5064 0.1079 0.9360 1.0
H H21 1 0.5156 0.4422 0.8306 1.0
H H22 1 0.5225 0.4119 0.2806 1.0
H H23 1 0.5625 0.8945 0.2030 1.0
H H24 1 0.5716 0.4517 0.1092 1.0
H H25 1 0.5806 0.5896 0.1630 1.0
H H26 1 0.6600 0.8130 0.8770 1.0
H H27 1 0.6781 0.1689 0.2436 1.0
H H28 1 0.6859 0.4495 0.6113 1.0
H H29 1 0.6964 0.2066 0.0256 1.0
H H30 1 0.7127 0.6840 0.5165 1.0
H H31 1 0.7156 0.6468 0.7938 1.0
H H32 1 0.7458 0.4301 0.1749 1.0
H H33 1 0.7770 0.0331 0.5753 1.0
H H34 1 0.8210 0.1705 0.4377 1.0
H H35 1 0.8509 0.4039 0.3427 1.0
H H36 1 0.8612 0.8254 0.1269 1.0
H H37 1 0.9447 0.1018 0.7751 1.0
C C38 1 0.0058 0.1867 0.8772 1.0
C C39 1 0.0687 0.7973 0.0418 1.0
C C40 1 0.1067 0.9007 0.1636 1.0
C C41 1 0.1772 0.5612 0.5883 1.0
C C42 1 0.1922 0.7036 0.5345 1.0
C C43 1 0.2168 0.4152 0.5611 1.0
C C44 1 0.2417 0.7973 0.7449 1.0
C C45 1 0.2478 0.6970 0.4542 1.0
C C46 1 0.2556 0.8164 0.0183 1.0
C C47 1 0.2666 0.4489 0.2137 1.0
C C48 1 0.2670 0.8488 0.3991 1.0
C C49 1 0.2700 0.4040 0.4818 1.0
C C50 1 0.2849 0.5462 0.4290 1.0
C C51 1 0.2980 0.9158 0.1434 1.0
C C52 1 0.3699 0.8750 0.0701 1.0
C C53 1 0.3982 0.5262 0.8252 1.0
C C54 1 0.4241 0.6664 0.7573 1.0
C C55 1 0.4363 0.9729 0.1972 1.0
C C56 1 0.4376 0.1108 0.3070 1.0
C C57 1 0.4849 0.3855 0.2273 1.0
C C58 1 0.5332 0.2011 0.2351 1.0
C C59 1 0.5853 0.0145 0.7963 1.0
C C60 1 0.6057 0.7382 0.7744 1.0
C C61 1 0.6066 0.4719 0.1628 1.0
C C62 1 0.6347 0.1260 0.9217 1.0
C C63 1 0.6675 0.8441 0.6990 1.0
C C64 1 0.7088 0.0917 0.8477 1.0
C C65 1 0.7186 0.4406 0.5568 1.0
C C66 1 0.7347 0.5795 0.5011 1.0
C C67 1 0.7367 0.1361 0.5911 1.0
C C68 1 0.7456 0.1858 0.9747 1.0
C C69 1 0.7499 0.2873 0.5338 1.0
C C70 1 0.7840 0.5624 0.4218 1.0
C C71 1 0.7993 0.2746 0.4535 1.0
C C72 1 0.8170 0.4122 0.3971 1.0
C C73 1 0.8942 0.1235 0.8257 1.0
C C74 1 0.9301 0.2146 0.9513 1.0
C C75 1 0.9911 0.8388 0.1129 1.0
N N76 1 0.0519 0.2745 0.0077 1.0
N N77 1 0.2007 0.2631 0.6176 1.0
N N78 1 0.3401 0.8408 0.3290 1.0
N N79 1 0.3637 0.9864 0.2794 1.0
N N80 1 0.4764 0.1352 0.1638 1.0
N N81 1 0.5744 0.8459 0.8357 1.0
N N82 1 0.6624 0.9988 0.7154 1.0
N N83 1 0.6703 0.1435 0.6625 1.0
N N84 1 0.8038 0.7084 0.3621 1.0
N N85 1 0.9479 0.7287 0.9888 1.0
O O86 1 0.0134 0.6977 0.9245 1.0
O O87 1 0.1723 0.2713 0.6895 1.0
O O88 1 0.2157 0.2968 0.9872 1.0
O O89 1 0.2174 0.1363 0.5903 1.0
O O90 1 0.4298 0.1382 0.3760 1.0
O O91 1 0.7120 0.8003 0.6349 1.0
O O92 1 0.7830 0.7084 0.0108 1.0
O O93 1 0.7903 0.8399 0.3854 1.0
O O94 1 0.8329 0.6925 0.2911 1.0
O O95 1 0.9876 0.2933 0.0736 1.0
]
|
[0.339,0.339,0.317,0.317,0.317,0.236,0.327,0.236,0.204,0.302,0.218,0.289,0.198,0.198,0.289,0.333,0.333,0.508,0.289,0.508,1.0,0.996,0.938,0.929,0.922,0.894,0.881,0.85,0.83,0.775,0.758,0.641,0.61,0.6,0.569,0.553,0.544,0.523,0.514,0.513]
|
COD
|
2206074
|
C15H14CuN4O4S
|
data_[Cu4H56C60S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5390]
_cell_length_b [15.9860]
_cell_length_c [11.7647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH14C15S(NO)4]
_chemical_formula_sum '[Cu4 H56 C60 S4 N16 O16]'
_cell_volume [1685.1112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1060 0.5558 0.4360 1.0
H H1 4 0.0356 0.5959 0.9879 1.0
H H2 4 0.0482 0.2078 0.2489 1.0
H H3 4 0.0679 0.1512 0.7249 1.0
H H4 4 0.1561 0.6459 0.7242 1.0
H H5 4 0.1643 0.6839 0.1720 1.0
H H6 4 0.2096 0.2143 0.9592 1.0
H H7 4 0.2454 0.5039 0.2491 1.0
H H8 4 0.3094 0.6725 0.7425 1.0
H H9 4 0.3540 0.6140 0.4550 1.0
H H10 4 0.3583 0.2033 0.6412 1.0
H H11 4 0.3622 0.5326 0.8044 1.0
H H12 4 0.3876 0.0157 0.8892 1.0
H H13 4 0.3924 0.5553 0.2996 1.0
H H14 4 0.4650 0.0983 0.3817 1.0
C C15 4 0.0046 0.2302 0.1634 1.0
C C16 4 0.0178 0.1854 0.6500 1.0
C C17 4 0.0444 0.6526 0.9761 1.0
C C18 4 0.1206 0.7049 0.0856 1.0
C C19 4 0.1303 0.7115 0.5641 1.0
C C20 4 0.1412 0.0415 0.3634 1.0
C C21 4 0.2103 0.6514 0.6788 1.0
C C22 4 0.2374 0.1050 0.0567 1.0
C C23 4 0.2583 0.1905 0.0440 1.0
C C24 4 0.3057 0.5154 0.7156 1.0
C C25 4 0.3201 0.0700 0.1873 1.0
C C26 4 0.3311 0.5278 0.3262 1.0
C C27 4 0.3480 0.2400 0.1521 1.0
C C28 4 0.4115 0.1210 0.2962 1.0
C C29 4 0.4230 0.2039 0.2781 1.0
S S30 4 0.2804 0.0384 0.5146 1.0
N N31 4 0.0425 0.0436 0.2528 1.0
N N32 4 0.0688 0.6787 0.4421 1.0
N N33 4 0.2218 0.5698 0.6289 1.0
N N34 4 0.4894 0.7433 0.6062 1.0
O O35 4 0.1431 0.0632 0.9512 1.0
O O36 4 0.2847 0.5856 0.3854 1.0
O O37 4 0.4185 0.7258 0.9953 1.0
O O38 4 0.4895 0.6679 0.6253 1.0
]
|
[0.289,0.314,0.36,0.389,0.452,0.116,0.271,0.253,0.845,0.239,0.123,0.666,0.26,0.364,0.422,0.852,0.389,0.416,0.298,0.178,1.0,0.52,0.427,0.335,0.294,0.279,0.279,0.263,0.243,0.238,0.237,0.197,0.176,0.175,0.169,0.169,0.165,0.156,0.155,0.143]
|
COD
|
2219388
|
C6H14O5
|
data_[H56C24O20]
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 [7.3650]
_cell_length_b [7.6272]
_cell_length_c [13.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C6O5]
_chemical_formula_sum '[H56 C24 O20]'
_cell_volume [773.3857]
_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 0.0258 0.0761 0.2952 1.0
H H1 4 0.0310 0.7440 0.4229 1.0
H H2 4 0.0424 0.2829 0.3110 1.0
H H3 4 0.0598 0.1764 0.9059 1.0
H H4 4 0.0751 0.8102 0.9627 1.0
H H5 4 0.0853 0.5431 0.8816 1.0
H H6 4 0.1209 0.1610 0.7343 1.0
H H7 4 0.1338 0.9578 0.4983 1.0
H H8 4 0.1420 0.3666 0.7330 1.0
H H9 4 0.1634 0.6493 0.0836 1.0
H H10 4 0.1795 0.4708 0.4542 1.0
H H11 4 0.1998 0.8523 0.7975 1.0
H H12 4 0.2112 0.7500 0.2863 1.0
H H13 4 0.2159 0.7468 0.6311 1.0
C C14 4 0.0038 0.9659 0.4827 1.0
C C15 4 0.0346 0.6429 0.0661 1.0
C C16 4 0.0457 0.2804 0.8650 1.0
C C17 4 0.0694 0.1666 0.3404 1.0
C C18 4 0.1046 0.4420 0.9233 1.0
C C19 4 0.1572 0.2612 0.7730 1.0
O O20 4 0.0143 0.2833 0.4982 1.0
O O21 4 0.0424 0.3317 0.0853 1.0
O O22 4 0.1397 0.8039 0.6644 1.0
O O23 4 0.2058 0.5763 0.4451 1.0
O O24 4 0.2399 0.8476 0.8569 1.0
]
|
[0.45,0.269,0.305,0.408,0.268,0.471,0.654,0.419,0.413,0.474,0.566,0.57,0.253,0.297,0.344,0.301,0.454,0.843,0.37,0.386,1.0,0.947,0.745,0.738,0.694,0.595,0.496,0.485,0.462,0.427,0.421,0.389,0.384,0.355,0.333,0.328,0.327,0.32,0.306,0.297]
|
COD
|
2238113
|
C65H72B2N4
|
data_[B8H288C260N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.1981]
_cell_length_b [17.3466]
_cell_length_c [17.8082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [B2H72C65N4]
_chemical_formula_sum '[B8 H288 C260 N16]'
_cell_volume [5298.5493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2357 0.4938 0.2661 1.0
B B1 4 0.2410 0.0012 0.3759 1.0
H H2 4 0.0014 0.1392 0.2209 1.0
H H3 4 0.0022 0.0648 0.9388 1.0
H H4 4 0.0050 0.1691 0.4783 1.0
H H5 4 0.0094 0.0384 0.1364 1.0
H H6 4 0.0100 0.2289 0.2154 1.0
H H7 4 0.0170 0.3231 0.9158 1.0
H H8 4 0.0175 0.2885 0.9968 1.0
H H9 4 0.0289 0.4591 0.8956 1.0
H H10 4 0.0394 0.2817 0.3720 1.0
H H11 4 0.0402 0.4835 0.4635 1.0
H H12 4 0.0494 0.3772 0.1066 1.0
H H13 4 0.0510 0.4664 0.0924 1.0
H H14 4 0.0522 0.3296 0.6635 1.0
H H15 4 0.0720 0.4685 0.2466 1.0
H H16 4 0.0789 0.0102 0.3371 1.0
H H17 4 0.0919 0.3349 0.5422 1.0
H H18 4 0.1092 0.4631 0.9432 1.0
H H19 4 0.1145 0.4018 0.7573 1.0
H H20 4 0.1189 0.1949 0.6622 1.0
H H21 4 0.1209 0.4149 0.0708 1.0
H H22 4 0.1220 0.1450 0.9870 1.0
H H23 4 0.1315 0.1841 0.5297 1.0
H H24 4 0.1329 0.2778 0.9145 1.0
H H25 4 0.1425 0.0674 0.6335 1.0
H H26 4 0.1504 0.2385 0.7833 1.0
H H27 4 0.1515 0.2747 0.0733 1.0
H H28 4 0.1517 0.1516 0.2298 1.0
H H29 4 0.1536 0.2369 0.2008 1.0
H H30 4 0.1588 0.3494 0.9637 1.0
H H31 4 0.1724 0.2775 0.4052 1.0
H H32 4 0.1901 0.1707 0.1549 1.0
H H33 4 0.1977 0.4106 0.5181 1.0
H H34 4 0.1983 0.0143 0.2240 1.0
H H35 4 0.2040 0.1563 0.8740 1.0
H H36 4 0.2129 0.2412 0.0211 1.0
H H37 4 0.2300 0.1110 0.4869 1.0
H H38 4 0.2320 0.0139 0.0346 1.0
H H39 4 0.2414 0.3710 0.1708 1.0
H H40 4 0.2506 0.1625 0.3585 1.0
H H41 4 0.2537 0.3675 0.3584 1.0
H H42 4 0.2599 0.4833 0.6121 1.0
H H43 4 0.2628 0.4860 0.4241 1.0
H H44 4 0.2814 0.2727 0.6581 1.0
H H45 4 0.2890 0.3564 0.7665 1.0
H H46 4 0.3042 0.0793 0.1270 1.0
H H47 4 0.3052 0.3034 0.5374 1.0
H H48 4 0.3147 0.4298 0.0144 1.0
H H49 4 0.3269 0.1583 0.7098 1.0
H H50 4 0.3375 0.2441 0.3066 1.0
H H51 4 0.3384 0.2976 0.1248 1.0
H H52 4 0.3405 0.2720 0.8570 1.0
H H53 4 0.3525 0.3081 0.9815 1.0
H H54 4 0.3626 0.1028 0.8808 1.0
H H55 4 0.3713 0.0181 0.7946 1.0
H H56 4 0.3767 0.2218 0.4672 1.0
H H57 4 0.4001 0.4951 0.2912 1.0
H H58 4 0.4015 0.0758 0.6414 1.0
H H59 4 0.4077 0.1550 0.0983 1.0
H H60 4 0.4147 0.0882 0.4477 1.0
H H61 4 0.4237 0.3990 0.4612 1.0
H H62 4 0.4252 0.4470 0.5994 1.0
H H63 4 0.4279 0.0325 0.5165 1.0
H H64 4 0.4359 0.1676 0.9735 1.0
H H65 4 0.4450 0.1947 0.2526 1.0
H H66 4 0.4586 0.3159 0.6536 1.0
H H67 4 0.4597 0.0630 0.2453 1.0
H H68 4 0.4670 0.3229 0.1615 1.0
H H69 4 0.4795 0.4184 0.8813 1.0
H H70 4 0.4807 0.4948 0.0624 1.0
H H71 4 0.4902 0.1222 0.7918 1.0
H H72 4 0.4929 0.3454 0.4422 1.0
H H73 4 0.4972 0.4194 0.2469 1.0
C C74 4 0.0049 0.1819 0.1870 1.0
C C75 4 0.0301 0.0878 0.4026 1.0
C C76 4 0.0423 0.3263 0.9662 1.0
C C77 4 0.0434 0.3757 0.3058 1.0
C C78 4 0.0452 0.1400 0.4604 1.0
C C79 4 0.0537 0.4666 0.9452 1.0
C C80 4 0.0654 0.4170 0.0735 1.0
C C81 4 0.0666 0.1513 0.0714 1.0
C C82 4 0.0725 0.3183 0.3534 1.0
C C83 4 0.0903 0.0445 0.3765 1.0
C C84 4 0.0931 0.4304 0.2787 1.0
C C85 4 0.0938 0.3610 0.6527 1.0
C C86 4 0.1177 0.3635 0.5805 1.0
C C87 4 0.1205 0.1486 0.4912 1.0
C C88 4 0.1271 0.3031 0.9623 1.0
C C89 4 0.1315 0.4049 0.7090 1.0
C C90 4 0.1408 0.1616 0.6989 1.0
C C91 4 0.1487 0.1838 0.1859 1.0
C C92 4 0.1518 0.3158 0.3731 1.0
C C93 4 0.1551 0.0858 0.6819 1.0
C C94 4 0.1576 0.2499 0.0253 1.0
C C95 4 0.1595 0.1874 0.7710 1.0
C C96 4 0.1677 0.0500 0.4068 1.0
C C97 4 0.1733 0.4308 0.2972 1.0
C C98 4 0.1797 0.1044 0.4650 1.0
C C99 4 0.1802 0.4091 0.5663 1.0
C C100 4 0.1884 0.0365 0.7371 1.0
C C101 4 0.1920 0.1373 0.8256 1.0
C C102 4 0.1943 0.4540 0.6968 1.0
C C103 4 0.2005 0.3707 0.3450 1.0
C C104 4 0.2076 0.0602 0.8113 1.0
C C105 4 0.2176 0.4532 0.6234 1.0
C C106 4 0.2690 0.4462 0.8332 1.0
C C107 4 0.2734 0.0440 0.0211 1.0
C C108 4 0.2781 0.4653 0.9092 1.0
C C109 4 0.2889 0.0472 0.9449 1.0
C C110 4 0.2929 0.3821 0.1862 1.0
C C111 4 0.2931 0.1412 0.3366 1.0
C C112 4 0.2935 0.3724 0.8165 1.0
C C113 4 0.3010 0.0615 0.3371 1.0
C C114 4 0.3082 0.4432 0.2363 1.0
C C115 4 0.3094 0.4144 0.9642 1.0
C C116 4 0.3100 0.2393 0.6300 1.0
C C117 4 0.3169 0.0837 0.0772 1.0
C C118 4 0.3245 0.2576 0.5584 1.0
C C119 4 0.3248 0.3209 0.8710 1.0
C C120 4 0.3322 0.3422 0.9448 1.0
C C121 4 0.3378 0.1713 0.6610 1.0
C C122 4 0.3455 0.1911 0.3052 1.0
C C123 4 0.3506 0.0964 0.9305 1.0
C C124 4 0.3513 0.3374 0.1584 1.0
C C125 4 0.3645 0.0348 0.2993 1.0
C C126 4 0.3677 0.2088 0.5164 1.0
C C127 4 0.3781 0.1293 0.0604 1.0
C C128 4 0.3824 0.1214 0.6199 1.0
C C129 4 0.3865 0.4554 0.2577 1.0
C C130 4 0.3950 0.1363 0.9862 1.0
C C131 4 0.3977 0.1405 0.5471 1.0
C C132 4 0.4088 0.1619 0.2722 1.0
C C133 4 0.4177 0.0837 0.2685 1.0
C C134 4 0.4276 0.3521 0.1805 1.0
C C135 4 0.4379 0.0842 0.4988 1.0
C C136 4 0.4454 0.4100 0.2306 1.0
C C137 4 0.4783 0.4576 0.5896 1.0
C C138 4 0.4793 0.3934 0.4647 1.0
N N139 4 0.0085 0.1059 0.0440 1.0
N N140 4 0.0264 0.4053 0.9973 1.0
N N141 4 0.0731 0.1720 0.1431 1.0
N N142 4 0.1175 0.1762 0.0236 1.0
]
|
[0.348,0.295,0.325,0.209,0.283,0.339,0.325,0.356,0.238,0.366,0.259,0.346,0.316,0.201,0.375,0.418,0.437,0.391,0.282,0.366,1.0,0.767,0.753,0.46,0.431,0.37,0.325,0.291,0.29,0.269,0.252,0.252,0.229,0.228,0.216,0.201,0.192,0.192,0.186,0.178]
|
COD
|
2011702
|
C10H20CoN5O5
|
data_[Co4H80C40N20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9230]
_cell_length_b [13.1050]
_cell_length_c [14.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20C10(NO)5]
_chemical_formula_sum '[Co4 H80 C40 N20 O20]'
_cell_volume [1455.6599]
_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 0.0518 0.2203 0.0876 1.0
H H1 4 0.0020 0.5700 0.2000 1.0
H H2 4 0.0560 0.5180 0.2980 1.0
H H3 4 0.1170 0.2420 0.9250 1.0
H H4 4 0.1440 0.1680 0.4760 1.0
H H5 4 0.1740 0.0600 0.0710 1.0
H H6 4 0.2290 0.0010 0.2140 1.0
H H7 4 0.2350 0.6590 0.1370 1.0
H H8 4 0.2480 0.5010 0.9170 1.0
H H9 4 0.2600 0.1120 0.2490 1.0
H H10 4 0.3150 0.5890 0.2060 1.0
H H11 4 0.3480 0.1100 0.9380 1.0
H H12 4 0.3490 0.5570 0.9900 1.0
H H13 4 0.3770 0.2180 0.4010 1.0
H H14 4 0.3770 0.6810 0.7820 1.0
H H15 4 0.3990 0.6840 0.1880 1.0
H H16 4 0.4110 0.1950 0.5120 1.0
H H17 4 0.4190 0.5400 0.8950 1.0
H H18 4 0.4270 0.1670 0.1270 1.0
H H19 4 0.4420 0.0540 0.0950 1.0
H H20 4 0.4860 0.6490 0.5290 1.0
C C21 4 0.0069 0.0738 0.2329 1.0
C C22 4 0.1906 0.0683 0.2078 1.0
C C23 4 0.2026 0.7080 0.2742 1.0
C C24 4 0.2264 0.6496 0.8906 1.0
C C25 4 0.2795 0.7026 0.8137 1.0
C C26 4 0.2909 0.6557 0.1943 1.0
C C27 4 0.3194 0.5559 0.9250 1.0
C C28 4 0.3502 0.2388 0.4659 1.0
C C29 4 0.3892 0.1186 0.0849 1.0
C C30 4 0.4079 0.1530 0.9836 1.0
N N31 4 0.0635 0.6707 0.3051 1.0
N N32 4 0.0885 0.6326 0.4965 1.0
N N33 4 0.1679 0.2289 0.4752 1.0
N N34 4 0.1841 0.1856 0.6681 1.0
N N35 4 0.2067 0.1057 0.1088 1.0
O O36 4 0.0980 0.6719 0.9412 1.0
O O37 4 0.1049 0.6494 0.5817 1.0
O O38 4 0.1636 0.5589 0.4650 1.0
O O39 4 0.2236 0.1023 0.6346 1.0
O O40 4 0.2272 0.2055 0.7509 1.0
]
|
[0.124,0.15,0.159,0.443,0.297,0.371,0.283,0.205,0.406,0.338,0.321,0.299,0.381,0.389,0.416,0.469,0.496,0.195,0.428,0.492,1.0,0.704,0.678,0.559,0.533,0.517,0.466,0.465,0.393,0.357,0.314,0.314,0.295,0.29,0.257,0.257,0.254,0.236,0.233,0.233]
|
COD
|
2200000
|
C15H20O3
|
data_[H40C30O6]
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 [8.5060]
_cell_length_b [7.4661]
_cell_length_c [10.7330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H20(C5O)3]
_chemical_formula_sum '[H40 C30 O6]'
_cell_volume [665.1338]
_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 0.0831 0.8717 0.4406 1.0
H H1 2 0.1156 0.7146 0.1553 1.0
H H2 2 0.1215 0.9387 0.7469 1.0
H H3 2 0.1259 0.7070 0.6247 1.0
H H4 2 0.1529 0.2251 0.0799 1.0
H H5 2 0.1808 0.6849 0.8664 1.0
H H6 2 0.1831 0.0950 0.6724 1.0
H H7 2 0.1930 0.4390 0.7364 1.0
H H8 2 0.1979 0.1973 0.3082 1.0
H H9 2 0.2199 0.0973 0.8220 1.0
H H10 2 0.3118 0.0352 0.5215 1.0
H H11 2 0.3237 0.5634 0.9360 1.0
H H12 2 0.3766 0.4729 0.7420 1.0
H H13 2 0.3995 0.8663 0.9441 1.0
H H14 2 0.4007 0.4924 0.2379 1.0
H H15 2 0.4200 0.8981 0.4679 1.0
H H16 2 0.4612 0.7484 0.6407 1.0
H H17 2 0.4774 0.1359 0.6912 1.0
H H18 2 0.4879 0.6212 0.1596 1.0
H H19 2 0.4902 0.2499 0.1230 1.0
C C20 2 0.1308 0.8375 0.1655 1.0
C C21 2 0.1512 0.1182 0.1241 1.0
C C22 2 0.1637 0.9238 0.2790 1.0
C C23 2 0.1761 0.1036 0.2498 1.0
C C24 2 0.1800 0.8437 0.4090 1.0
C C25 2 0.2076 0.0222 0.7479 1.0
C C26 2 0.2133 0.5519 0.5018 1.0
C C27 2 0.2304 0.6521 0.6241 1.0
C C28 2 0.2744 0.5312 0.7408 1.0
C C29 2 0.2867 0.6402 0.8626 1.0
C C30 2 0.3259 0.9092 0.5046 1.0
C C31 2 0.3556 0.8059 0.6311 1.0
C C32 2 0.3636 0.9201 0.7518 1.0
C C33 2 0.4015 0.7963 0.8683 1.0
C C34 2 0.4992 0.5549 0.2376 1.0
O O35 2 0.1231 0.9553 0.0697 1.0
O O36 2 0.1909 0.6505 0.3953 1.0
O O37 2 0.2200 0.3919 0.4919 1.0
]
|
[0.281,0.265,0.314,0.177,0.213,0.497,0.401,0.278,0.213,0.391,0.094,0.551,0.419,0.283,0.601,0.446,0.238,0.655,0.313,0.698,1.0,0.555,0.322,0.305,0.274,0.273,0.235,0.126,0.119,0.118,0.118,0.112,0.109,0.099,0.088,0.08,0.077,0.076,0.075,0.07]
|
COD
|
2017339
|
C7H8N2O2
|
data_[H32C28N8O8]
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 [3.9248]
_cell_length_b [12.8496]
_cell_length_c [14.2746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H32 C28 N8 O8]'
_cell_volume [719.6632]
_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 0.0061 0.5841 0.1283 1.0
H H1 4 0.0398 0.5633 0.2896 1.0
H H2 4 0.0404 0.6498 0.5824 1.0
H H3 4 0.0508 0.5258 0.5726 1.0
H H4 4 0.2457 0.5441 0.9635 1.0
H H5 4 0.3982 0.5910 0.5750 1.0
H H6 4 0.4470 0.2044 0.2506 1.0
H H7 4 0.4680 0.7457 0.6541 1.0
C C8 4 0.0633 0.0101 0.2477 1.0
C C9 4 0.0821 0.0231 0.3437 1.0
C C10 4 0.1676 0.5867 0.5994 1.0
C C11 4 0.1879 0.5766 0.7040 1.0
C C12 4 0.2281 0.5526 0.8974 1.0
C C13 4 0.3383 0.6580 0.7583 1.0
C C14 4 0.3526 0.6429 0.8559 1.0
N N15 4 0.4565 0.7441 0.7148 1.0
N N16 4 0.4923 0.2185 0.5824 1.0
O O17 4 0.3917 0.1978 0.1128 1.0
O O18 4 0.4614 0.1972 0.4984 1.0
]
|
[0.295,0.274,0.252,0.343,0.45,0.482,0.572,0.308,0.427,0.324,0.569,0.349,0.288,0.42,0.594,0.623,0.374,0.269,0.507,0.517,1.0,0.664,0.575,0.554,0.447,0.354,0.328,0.321,0.299,0.29,0.281,0.272,0.266,0.236,0.225,0.22,0.21,0.207,0.2,0.198]
|
COD
|
2221390
|
C11H10ClNO3S
|
data_[H40C44S4N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4830]
_cell_length_b [19.4100]
_cell_length_c [11.0600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11SNClO3]
_chemical_formula_sum '[H40 C44 S4 N4 Cl4 O12]'
_cell_volume [1172.2907]
_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 0.0119 0.7428 0.7577 1.0
H H1 4 0.0245 0.0236 0.7614 1.0
H H2 4 0.0422 0.6091 0.9837 1.0
H H3 4 0.1699 0.1502 0.5888 1.0
H H4 4 0.2128 0.2146 0.2055 1.0
H H5 4 0.2413 0.0438 0.4265 1.0
H H6 4 0.2854 0.0377 0.5681 1.0
H H7 4 0.2950 0.6021 0.7525 1.0
H H8 4 0.3022 0.0221 0.9292 1.0
H H9 4 0.4543 0.0853 0.4970 1.0
C C10 4 0.0067 0.6585 0.1892 1.0
C C11 4 0.0084 0.0547 0.8242 1.0
C C12 4 0.0334 0.6472 0.4852 1.0
C C13 4 0.0388 0.2124 0.2148 1.0
C C14 4 0.1232 0.1264 0.5132 1.0
C C15 4 0.1530 0.0992 0.0203 1.0
C C16 4 0.1741 0.0536 0.9248 1.0
C C17 4 0.1815 0.6014 0.6847 1.0
C C18 4 0.1986 0.6473 0.5897 1.0
C C19 4 0.2905 0.0683 0.5001 1.0
C C20 4 0.2972 0.7356 0.4359 1.0
S S21 4 0.4173 0.7116 0.5822 1.0
N N22 4 0.0918 0.6974 0.4015 1.0
Cl Cl23 4 0.3748 0.0936 0.1416 1.0
O O24 4 0.1295 0.1744 0.4120 1.0
O O25 4 0.1424 0.6107 0.2030 1.0
O O26 4 0.3832 0.7198 0.8753 1.0
]
|
[0.394,0.328,0.404,0.272,0.339,0.478,0.179,0.361,0.101,0.551,0.75,0.449,0.523,0.844,0.379,0.18,0.421,0.292,0.601,0.348,1.0,0.932,0.469,0.45,0.403,0.35,0.244,0.233,0.208,0.206,0.201,0.197,0.184,0.177,0.176,0.176,0.173,0.168,0.157,0.156]
|
COD
|
2236323
|
C10H11N3O
|
data_[H88C80N24O8]
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 [9.6153]
_cell_length_b [16.2345]
_cell_length_c [12.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C10N3O]
_chemical_formula_sum '[H88 C80 N24 O8]'
_cell_volume [1898.1554]
_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 0.0122 0.6623 0.3980 1.0
H H1 8 0.0243 0.6418 0.7400 1.0
H H2 8 0.0293 0.7335 0.0251 1.0
H H3 8 0.0764 0.5762 0.6552 1.0
H H4 8 0.1235 0.0222 0.9894 1.0
H H5 8 0.1250 0.0594 0.4619 1.0
H H6 8 0.1280 0.1176 0.3774 1.0
H H7 8 0.1572 0.6570 0.2479 1.0
H H8 8 0.1650 0.0004 0.2857 1.0
H H9 8 0.1687 0.2466 0.7242 1.0
H H10 8 0.1790 0.5893 0.0591 1.0
C C11 8 0.0020 0.0922 0.7994 1.0
C C12 8 0.0293 0.0250 0.7172 1.0
C C13 8 0.0798 0.7027 0.3892 1.0
C C14 8 0.0894 0.7358 0.9653 1.0
C C15 8 0.1226 0.1120 0.8730 1.0
C C16 8 0.1644 0.0704 0.9634 1.0
C C17 8 0.1682 0.6991 0.2992 1.0
C C18 8 0.1919 0.6767 0.9503 1.0
C C19 8 0.2144 0.1803 0.8615 1.0
C C20 8 0.2282 0.2435 0.7843 1.0
N N21 8 0.0743 0.0732 0.4008 1.0
N N22 8 0.0839 0.0139 0.3164 1.0
N N23 8 0.2252 0.6089 0.0112 1.0
O O24 8 0.1465 0.0086 0.6830 1.0
]
|
[0.22,0.244,0.37,0.287,0.32,0.178,0.289,0.202,0.252,0.292,0.243,0.439,0.372,0.36,0.424,0.623,0.375,0.343,0.396,0.32,1.0,0.938,0.676,0.599,0.485,0.475,0.44,0.406,0.252,0.236,0.235,0.235,0.23,0.23,0.22,0.196,0.185,0.179,0.174,0.169]
|
COD
|
2230859
|
C11H10Cl2HgN2O
|
data_[Hg4H40C44N8Cl8O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7275]
_cell_length_b [9.4705]
_cell_length_c [16.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0732]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH10C11N2Cl2O]
_chemical_formula_sum '[Hg4 H40 C44 N8 Cl8 O4]'
_cell_volume [1200.0619]
_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 0.2527 0.0395 0.0053 1.0
H H1 4 0.0537 0.2334 0.8680 1.0
H H2 4 0.0686 0.7237 0.8760 1.0
H H3 4 0.0901 0.1123 0.7391 1.0
H H4 4 0.0968 0.6341 0.2434 1.0
H H5 4 0.3484 0.5540 0.7792 1.0
H H6 4 0.3792 0.2408 0.6716 1.0
H H7 4 0.3930 0.6382 0.1810 1.0
H H8 4 0.4347 0.1319 0.3525 1.0
H H9 4 0.4497 0.7346 0.8627 1.0
H H10 4 0.4742 0.0530 0.7499 1.0
C C11 4 0.0282 0.0600 0.6943 1.0
C C12 4 0.0319 0.5885 0.1964 1.0
C C13 4 0.0588 0.1685 0.3699 1.0
C C14 4 0.0675 0.6256 0.8743 1.0
C C15 4 0.1591 0.0984 0.4404 1.0
C C16 4 0.1635 0.5509 0.9419 1.0
C C17 4 0.2664 0.6201 0.0148 1.0
C C18 4 0.3418 0.1176 0.5697 1.0
C C19 4 0.4516 0.1800 0.6470 1.0
C C20 4 0.4631 0.5786 0.1545 1.0
C C21 4 0.4782 0.5512 0.7976 1.0
N N22 4 0.2511 0.1809 0.5057 1.0
N N23 4 0.3534 0.5265 0.0757 1.0
Cl Cl24 4 0.1214 0.0266 0.1138 1.0
Cl Cl25 4 0.3684 0.0182 0.8921 1.0
O O26 4 0.2816 0.7485 0.0235 1.0
]
|
[0.319,0.261,0.208,0.309,0.12,0.573,0.306,0.533,0.375,0.32,0.392,0.406,0.454,0.383,0.495,0.567,0.491,0.44,0.208,0.363,1.0,0.905,0.874,0.838,0.804,0.776,0.687,0.672,0.614,0.536,0.532,0.525,0.52,0.519,0.497,0.468,0.432,0.429,0.417,0.414]
|
COD
|
2201597
|
C14H20N2Ni2O15
|
data_[Ni8H80C56N8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3399]
_cell_length_b [27.2748]
_cell_length_c [9.6593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni2H20C14N2O15]
_chemical_formula_sum '[Ni8 H80 C56 N8 O60]'
_cell_volume [2172.5567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.2414 0.1005 0.5595 1.0
Ni Ni1 4 0.2509 0.6141 0.4869 1.0
H H2 4 0.0070 0.1020 0.7150 1.0
H H3 4 0.0290 0.0630 0.6730 1.0
H H4 4 0.0480 0.1140 0.3380 1.0
H H5 4 0.0675 0.7200 0.0731 1.0
H H6 4 0.1180 0.1550 0.3710 1.0
H H7 4 0.1386 0.0620 0.9325 1.0
H H8 4 0.1450 0.0240 0.4090 1.0
H H9 4 0.1730 0.2310 0.3230 1.0
H H10 4 0.1890 0.5820 0.0070 1.0
H H11 4 0.2230 0.1690 0.7220 1.0
H H12 4 0.2360 0.0130 0.4960 1.0
H H13 4 0.2409 0.6811 0.9413 1.0
H H14 4 0.2440 0.2100 0.2480 1.0
H H15 4 0.2660 0.5839 0.1360 1.0
H H16 4 0.3253 0.0863 0.1246 1.0
H H17 4 0.3620 0.1570 0.7300 1.0
H H18 4 0.4066 0.7273 0.8197 1.0
H H19 4 0.4510 0.1390 0.4150 1.0
H H20 4 0.4840 0.5980 0.0310 1.0
H H21 4 0.4898 0.0280 0.2507 1.0
C C22 4 0.0414 0.6794 0.6174 1.0
C C23 4 0.0794 0.5330 0.3333 1.0
C C24 4 0.1359 0.7382 0.0250 1.0
C C25 4 0.1370 0.7114 0.5314 1.0
C C26 4 0.1914 0.5103 0.4529 1.0
C C27 4 0.2037 0.0391 0.9854 1.0
C C28 4 0.2385 0.7151 0.9457 1.0
C C29 4 0.3159 0.0534 0.0993 1.0
C C30 4 0.3306 0.7072 0.3814 1.0
C C31 4 0.3371 0.7425 0.8731 1.0
C C32 4 0.3949 0.5300 0.6353 1.0
C C33 4 0.4135 0.0188 0.1749 1.0
C C34 4 0.4219 0.6704 0.3064 1.0
C C35 4 0.4933 0.5723 0.7029 1.0
N N36 4 0.2329 0.6853 0.4606 1.0
N N37 4 0.2828 0.5436 0.5285 1.0
O O38 4 0.0030 0.0050 0.2516 1.0
O O39 4 0.0302 0.0870 0.6516 1.0
O O40 4 0.0599 0.1989 0.8180 1.0
O O41 4 0.0739 0.6337 0.6192 1.0
O O42 4 0.0776 0.5794 0.3278 1.0
O O43 4 0.0875 0.1318 0.3979 1.0
O O44 4 0.1585 0.2079 0.2467 1.0
O O45 4 0.2130 0.0336 0.4675 1.0
O O46 4 0.2612 0.5705 0.0584 1.0
O O47 4 0.2869 0.1644 0.6715 1.0
O O48 4 0.3890 0.0612 0.7061 1.0
O O49 4 0.3953 0.6256 0.3297 1.0
O O50 4 0.4400 0.1167 0.4674 1.0
O O51 4 0.4519 0.6146 0.6593 1.0
O O52 4 0.4881 0.1861 0.2756 1.0
]
|
[0.25,0.257,0.25,0.226,0.302,0.461,0.284,0.488,0.613,0.184,0.418,0.419,0.692,0.511,0.677,0.28,0.406,0.378,0.239,0.493,1.0,0.524,0.519,0.411,0.345,0.24,0.216,0.21,0.201,0.19,0.18,0.172,0.166,0.16,0.16,0.156,0.153,0.145,0.144,0.141]
|
COD
|
2223653
|
C12H13NO3
|
data_[H104C96N8O24]
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 [Pc]
_cell_length_a [11.9003]
_cell_length_b [12.9991]
_cell_length_c [15.2641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H13C12NO3]
_chemical_formula_sum '[H104 C96 N8 O24]'
_cell_volume [2215.9192]
_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 0.0097 0.0021 0.3313 1.0
H H1 2 0.0154 0.1137 0.2941 1.0
H H2 2 0.0204 0.2475 0.4576 1.0
H H3 2 0.0278 0.1437 0.6261 1.0
H H4 2 0.0652 0.0917 0.4017 1.0
H H5 2 0.0882 0.1694 0.0969 1.0
H H6 2 0.0983 0.4787 0.6212 1.0
H H7 2 0.1352 0.4072 0.8765 1.0
H H8 2 0.1915 0.0868 0.6150 1.0
H H9 2 0.1977 0.2596 0.3505 1.0
H H10 2 0.2037 0.0926 0.8597 1.0
H H11 2 0.2164 0.4132 0.0976 1.0
H H12 2 0.3048 0.3290 0.5920 1.0
H H13 2 0.3061 0.3497 0.8785 1.0
H H14 2 0.3196 0.0235 0.1137 1.0
H H15 2 0.3262 0.1496 0.3481 1.0
H H16 2 0.3879 0.3549 0.1032 1.0
H H17 2 0.4274 0.2391 0.8597 1.0
H H18 2 0.4274 0.4076 0.3639 1.0
H H19 2 0.4548 0.1606 0.5562 0.5
H H20 2 0.4611 0.1079 0.5964 0.5
H H21 2 0.4801 0.2243 0.5784 0.5
H H22 2 0.4926 0.1188 0.6587 0.5
H H23 2 0.4942 0.0907 0.3476 1.0
H H24 2 0.5013 0.0102 0.0055 1.0
H H25 2 0.5116 0.2352 0.6407 0.5
H H26 2 0.5179 0.1825 0.6809 0.5
H H27 2 0.5445 0.0542 0.1074 1.0
H H28 2 0.5545 0.3725 0.7816 1.0
H H29 2 0.5571 0.2569 0.1596 1.0
H H30 2 0.5758 0.4635 0.5560 1.0
H H31 2 0.5850 0.4876 0.8107 1.0
H H32 2 0.5900 0.4048 0.8866 1.0
H H33 2 0.6015 0.0946 0.0354 1.0
H H34 2 0.6206 0.0094 0.8000 1.0
H H35 2 0.6553 0.1971 0.8513 1.0
H H36 2 0.6858 0.2471 0.9503 1.0
H H37 2 0.7106 0.2802 0.6673 1.0
H H38 2 0.7261 0.2714 0.4060 1.0
H H39 2 0.7457 0.4045 0.5336 1.0
H H40 2 0.7544 0.2264 0.1755 1.0
H H41 2 0.7672 0.4647 0.2978 1.0
H H42 2 0.7711 0.1637 0.9332 1.0
H H43 2 0.7957 0.0366 0.0661 1.0
H H44 2 0.8121 0.0407 0.8004 1.0
H H45 2 0.8272 0.4885 0.5123 1.0
H H46 2 0.8646 0.4387 0.6118 1.0
H H47 2 0.9002 0.2454 0.6679 1.0
H H48 2 0.9153 0.2822 0.0972 0.5
H H49 2 0.9188 0.3299 0.4405 1.0
H H50 2 0.9211 0.3453 0.0740 0.5
H H51 2 0.9338 0.2734 0.1594 0.5
H H52 2 0.9438 0.2232 0.9112 1.0
H H53 2 0.9455 0.3996 0.1131 0.5
H H54 2 0.9581 0.3278 0.1985 0.5
H H55 2 0.9634 0.4931 0.3135 1.0
H H56 2 0.9639 0.3909 0.1754 0.5
H H57 2 0.9664 0.3009 0.3599 1.0
C C58 2 0.0043 0.0740 0.3436 1.0
C C59 2 0.0405 0.0032 0.6050 1.0
C C60 2 0.1559 0.2649 0.8711 1.0
C C61 2 0.1659 0.0188 0.6108 1.0
C C62 2 0.1684 0.4505 0.6176 1.0
C C63 2 0.1759 0.3353 0.6281 1.0
C C64 2 0.2429 0.4810 0.1042 1.0
C C65 2 0.2430 0.1660 0.1070 1.0
C C66 2 0.2463 0.0512 0.1108 1.0
C C67 2 0.2708 0.2873 0.3530 1.0
C C68 2 0.2750 0.4020 0.3570 1.0
C C69 2 0.2785 0.2822 0.8698 1.0
C C70 2 0.3450 0.1003 0.8418 1.0
C C71 2 0.3514 0.2177 0.3524 1.0
C C72 2 0.3543 0.2118 0.8577 1.0
C C73 2 0.3634 0.4981 0.0983 1.0
C C74 2 0.4769 0.2341 0.3576 1.0
C C75 2 0.5125 0.1664 0.6182 1.0
C C76 2 0.5468 0.4000 0.1080 1.0
C C77 2 0.5691 0.0354 0.0559 1.0
C C78 2 0.6006 0.3075 0.1423 1.0
C C79 2 0.6041 0.4174 0.8293 1.0
C C80 2 0.6117 0.4743 0.0804 1.0
C C81 2 0.6350 0.1421 0.6163 1.0
C C82 2 0.6529 0.1358 0.3518 1.0
C C83 2 0.6625 0.0467 0.5862 1.0
C C84 2 0.6794 0.0410 0.3205 1.0
C C85 2 0.7189 0.2203 0.9058 1.0
C C86 2 0.7189 0.2888 0.1513 1.0
C C87 2 0.7270 0.2164 0.6469 1.0
C C88 2 0.7309 0.4559 0.0893 1.0
C C89 2 0.7337 0.3973 0.8433 1.0
C C90 2 0.7424 0.2090 0.3831 1.0
C C91 2 0.7779 0.0270 0.5861 1.0
C C92 2 0.7851 0.3631 0.1243 1.0
C C93 2 0.7886 0.3031 0.8789 1.0
C C94 2 0.7941 0.0228 0.3204 1.0
C C95 2 0.7982 0.4615 0.5590 1.0
C C96 2 0.8021 0.4722 0.8203 1.0
C C97 2 0.8404 0.1959 0.6469 1.0
C C98 2 0.8552 0.1909 0.3808 1.0
C C99 2 0.8659 0.1018 0.6157 1.0
C C100 2 0.8820 0.0970 0.3492 1.0
C C101 2 0.9079 0.2859 0.8883 1.0
C C102 2 0.9124 0.3412 0.1342 1.0
C C103 2 0.9198 0.4556 0.8298 1.0
C C104 2 0.9488 0.2750 0.4126 1.0
C C105 2 0.9736 0.3623 0.8636 1.0
N N106 2 0.0953 0.3509 0.8712 1.0
N N107 2 0.4259 0.4112 0.1031 1.0
N N108 2 0.5342 0.1467 0.3518 1.0
N N109 2 0.9853 0.0886 0.6167 1.0
O O110 2 0.1018 0.2906 0.6511 1.0
O O111 2 0.1140 0.1772 0.8728 1.0
O O112 2 0.1442 0.2143 0.0984 1.0
O O113 2 0.1861 0.4480 0.3567 1.0
O O114 2 0.2552 0.0493 0.8502 1.0
O O115 2 0.2602 0.2853 0.6095 1.0
O O116 2 0.3342 0.2108 0.1144 1.0
O O117 2 0.3700 0.4515 0.3612 1.0
O O118 2 0.4015 0.4156 0.5890 1.0
O O119 2 0.4227 0.0561 0.8212 1.0
O O120 2 0.5236 0.3198 0.3658 1.0
O O121 2 0.9905 0.0822 0.0903 1.0
]
|
[0.276,0.247,0.199,0.316,0.566,0.475,0.318,0.466,0.294,0.318,0.301,0.176,0.177,0.493,0.354,0.348,0.589,0.335,0.257,0.482,1.0,0.137,0.113,0.095,0.059,0.045,0.042,0.04,0.039,0.038,0.033,0.033,0.029,0.028,0.027,0.024,0.024,0.023,0.022,0.02]
|
COD
|
2240542
|
C22H28Br2O2
|
data_[H56C44Br4O4]
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 [Pba2]
_cell_length_a [7.3680]
_cell_length_b [22.4243]
_cell_length_c [6.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [H14C11BrO]
_chemical_formula_sum '[H56 C44 Br4 O4]'
_cell_volume [1092.9121]
_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 0.0209 0.4249 0.9894 1.0
H H1 4 0.0366 0.3760 0.8208 1.0
H H2 4 0.0661 0.7238 0.1039 1.0
H H3 4 0.0977 0.1946 0.7685 1.0
H H4 4 0.1107 0.3632 0.0387 1.0
H H5 4 0.1195 0.6452 0.3311 1.0
H H6 4 0.1243 0.7211 0.8761 1.0
H H7 4 0.1533 0.4353 0.5143 1.0
H H8 4 0.1740 0.1377 0.2802 1.0
H H9 4 0.1944 0.5830 0.2619 1.0
H H10 4 0.1993 0.9460 0.3473 1.0
H H11 4 0.2223 0.9834 0.9607 1.0
H H12 4 0.2278 0.2263 0.0456 1.0
H H13 4 0.2417 0.9960 0.5058 1.0
C C14 4 0.0144 0.0332 0.7429 1.0
C C15 4 0.0173 0.3829 0.9625 1.0
C C16 4 0.0536 0.8689 0.6397 1.0
C C17 4 0.0788 0.1536 0.7649 1.0
C C18 4 0.0903 0.9290 0.6223 1.0
C C19 4 0.1482 0.0558 0.8707 1.0
C C20 4 0.1564 0.7095 0.0111 1.0
C C21 4 0.1668 0.6418 0.0234 1.0
C C22 4 0.1850 0.1171 0.8859 1.0
C C23 4 0.2053 0.6254 0.2449 1.0
C C24 4 0.2322 0.9538 0.4852 1.0
Br Br25 4 0.1867 0.8121 0.4829 1.0
O O26 4 0.2472 0.0180 0.9897 1.0
]
|
[0.311,0.311,0.088,0.088,0.312,0.312,0.882,0.299,0.882,0.863,0.329,0.867,0.867,0.272,0.881,0.272,0.579,0.205,0.176,0.32,1.0,0.981,0.946,0.939,0.547,0.521,0.484,0.467,0.462,0.42,0.356,0.356,0.337,0.335,0.331,0.299,0.287,0.281,0.274,0.272]
|
COD
|
2225270
|
C18H27N3O6S2
|
data_[H54C36S4N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8040]
_cell_length_b [11.4720]
_cell_length_c [12.7010]
_cell_angle_alpha [102.1620]
_cell_angle_beta [104.8060]
_cell_angle_gamma [102.7760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C18S2(NO2)3]
_chemical_formula_sum '[H54 C36 S4 N6 O12]'
_cell_volume [1028.1676]
_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 0.0154 0.5026 0.6842 1.0
H H1 2 0.0490 0.3833 0.5168 1.0
H H2 2 0.0508 0.6427 0.0101 1.0
H H3 2 0.0846 0.8171 0.3721 1.0
H H4 2 0.1163 0.6333 0.5664 1.0
H H5 2 0.1263 0.1230 0.2603 1.0
H H6 2 0.1296 0.4508 0.1789 1.0
H H7 2 0.1428 0.9142 0.2212 1.0
H H8 2 0.1469 0.2457 0.4346 1.0
H H9 2 0.1831 0.7184 0.2311 1.0
H H10 2 0.1997 0.7406 0.4178 1.0
H H11 2 0.2079 0.8795 0.6620 1.0
H H12 2 0.2278 0.7941 0.8137 1.0
H H13 2 0.2308 0.1443 0.4528 1.0
H H14 2 0.2561 0.2615 0.2845 1.0
H H15 2 0.2676 0.9181 0.9915 1.0
H H16 2 0.2786 0.8781 0.4476 1.0
H H17 2 0.2877 0.1289 0.0195 1.0
H H18 2 0.3167 0.8971 0.1810 1.0
H H19 2 0.3517 0.2726 0.4752 1.0
H H20 2 0.3596 0.5795 0.4885 1.0
H H21 2 0.3707 0.6799 0.0648 1.0
H H22 2 0.3924 0.7841 0.3125 1.0
H H23 2 0.4037 0.1170 0.2208 1.0
H H24 2 0.4214 0.5702 0.3947 1.0
H H25 2 0.4788 0.8023 0.6513 1.0
H H26 2 0.4998 0.0098 0.3591 1.0
C C27 2 0.0013 0.5666 0.8427 1.0
C C28 2 0.0883 0.5380 0.7618 1.0
C C29 2 0.1083 0.6204 0.9545 1.0
C C30 2 0.2166 0.1048 0.6456 1.0
C C31 2 0.2238 0.9311 0.7350 1.0
C C32 2 0.2344 0.0572 0.7487 1.0
C C33 2 0.2359 0.8799 0.8251 1.0
C C34 2 0.2445 0.1852 0.3100 1.0
C C35 2 0.2593 0.9528 0.9294 1.0
C C36 2 0.2594 0.1319 0.8574 1.0
C C37 2 0.2665 0.7942 0.2913 1.0
C C38 2 0.2700 0.9071 0.2468 1.0
C C39 2 0.2712 0.0787 0.9459 1.0
C C40 2 0.2801 0.5601 0.7918 1.0
C C41 2 0.2995 0.6427 0.9871 1.0
C C42 2 0.3660 0.5329 0.6993 1.0
C C43 2 0.3879 0.6116 0.9080 1.0
C C44 2 0.4030 0.1345 0.3004 1.0
S S45 2 0.2785 0.2946 0.8784 1.0
S S46 2 0.3678 0.3667 0.0519 1.0
N N47 2 0.2010 0.8089 0.3919 1.0
N N48 2 0.2433 0.2148 0.4298 1.0
N N49 2 0.3889 0.0195 0.3355 1.0
O O50 2 0.0465 0.6687 0.5318 1.0
O O51 2 0.1636 0.2013 0.6481 1.0
O O52 2 0.2557 0.0464 0.5641 1.0
O O53 2 0.2664 0.5175 0.5981 1.0
O O54 2 0.3984 0.6179 0.4457 1.0
O O55 2 0.4707 0.4706 0.2733 1.0
]
|
[0.274,0.265,0.301,0.262,0.356,0.396,0.446,0.361,0.461,0.359,0.446,0.245,0.256,0.135,0.337,0.542,0.493,0.522,0.395,0.372,1.0,0.733,0.642,0.627,0.527,0.399,0.352,0.345,0.307,0.301,0.3,0.298,0.294,0.275,0.275,0.265,0.256,0.246,0.246,0.243]
|
COD
|
2210945
|
C42H32N4O10Zn2
|
data_[Zn4H64C84N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8379]
_cell_length_b [19.2033]
_cell_length_c [13.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16C21N2O5]
_chemical_formula_sum '[Zn4 H64 C84 N8 O20]'
_cell_volume [1860.1621]
_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 0.0585 0.0461 0.3238 1.0
H H1 4 0.0108 0.1783 0.9667 1.0
H H2 4 0.0180 0.6210 0.0720 1.0
H H3 4 0.0779 0.7296 0.2385 1.0
H H4 4 0.1216 0.1554 0.1691 1.0
H H5 4 0.1280 0.6884 0.8817 1.0
H H6 4 0.1340 0.5671 0.0890 1.0
H H7 4 0.1571 0.0867 0.6631 1.0
H H8 4 0.2083 0.6077 0.6825 1.0
H H9 4 0.3056 0.7002 0.2119 1.0
H H10 4 0.3652 0.6285 0.0813 1.0
H H11 4 0.3762 0.1638 0.7962 1.0
H H12 4 0.4131 0.2483 0.1654 1.0
H H13 4 0.4205 0.5035 0.7380 1.0
H H14 4 0.4746 0.5833 0.3231 1.0
H H15 4 0.4753 0.0942 0.4207 1.0
H H16 4 0.4923 0.6515 0.4981 1.0
C C17 4 0.0317 0.1268 0.1093 1.0
C C18 4 0.0339 0.6408 0.5127 1.0
C C19 4 0.1585 0.5331 0.4439 1.0
C C20 4 0.1640 0.5990 0.6009 1.0
C C21 4 0.1909 0.7496 0.7862 1.0
C C22 4 0.2071 0.0816 0.7463 1.0
C C23 4 0.2216 0.7003 0.8722 1.0
C C24 4 0.2231 0.0232 0.9048 1.0
C C25 4 0.2314 0.5430 0.5689 1.0
C C26 4 0.2783 0.1615 0.4903 1.0
C C27 4 0.2810 0.5493 0.9577 1.0
C C28 4 0.3266 0.7324 0.2714 1.0
C C29 4 0.3401 0.1280 0.8261 1.0
C C30 4 0.3599 0.0671 0.9922 1.0
C C31 4 0.3714 0.0028 0.1551 1.0
C C32 4 0.3896 0.6677 0.9455 1.0
C C33 4 0.4006 0.6101 0.0283 1.0
C C34 4 0.4173 0.1209 0.9479 1.0
C C35 4 0.4332 0.0548 0.1187 1.0
C C36 4 0.4694 0.1887 0.5667 1.0
C C37 4 0.4945 0.7383 0.8444 1.0
N N38 4 0.0281 0.5746 0.3562 1.0
N N39 4 0.1482 0.0303 0.7833 1.0
O O40 4 0.1009 0.5934 0.1265 1.0
O O41 4 0.1755 0.1742 0.5256 1.0
O O42 4 0.1915 0.5193 0.9947 1.0
O O43 4 0.2317 0.1290 0.3934 1.0
O O44 4 0.2694 0.5283 0.8638 1.0
]
|
[0.18,0.272,0.152,0.403,0.698,0.203,0.287,0.413,0.501,0.29,0.615,0.226,0.624,0.692,0.326,0.557,0.29,0.433,0.894,0.401,1.0,0.986,0.82,0.81,0.699,0.697,0.661,0.639,0.58,0.557,0.538,0.459,0.432,0.431,0.422,0.42,0.393,0.343,0.325,0.321]
|
COD
|
2020533
|
C26H21Cu2N3O10S4
|
data_[Cu8H84C104S16.0N12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.5881]
_cell_length_b [10.1091]
_cell_length_c [17.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2H21C26S4N3O10]
_chemical_formula_sum '[Cu8 H84 C104 S16.0 N12 O40]'
_cell_volume [3057.1897]
_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 0.0042 0.4246 0.5665 1.0
H H1 8 0.0016 0.4465 0.2082 1.0
H H2 8 0.0099 0.0562 0.3758 1.0
H H3 8 0.0433 0.0269 0.0746 1.0
H H4 8 0.0778 0.0212 0.1709 1.0
H H5 8 0.1289 0.2909 0.3291 0.406
H H6 8 0.1582 0.7213 0.2007 1.0
H H7 8 0.1653 0.5962 0.3151 1.0
H H8 8 0.1768 0.1079 0.5417 0.594
H H9 8 0.2051 0.1667 0.0566 0.372
H H10 8 0.2124 0.9271 0.8339 1.0
H H11 8 0.2363 0.3686 0.2642 0.628
H H12 8 0.2367 0.0287 0.9622 1.0
H H13 4 0.0000 0.0217 0.7500 1.0
C C14 8 0.0050 0.1869 0.6852 1.0
C C15 8 0.0327 0.0041 0.1226 1.0
C C16 8 0.0866 0.3343 0.4691 1.0
C C17 8 0.1176 0.3752 0.0902 1.0
C C18 8 0.1324 0.2343 0.4456 1.0
C C19 8 0.1728 0.1277 0.4885 0.594
C C20 8 0.1892 0.3049 0.1400 1.0
C C21 8 0.1937 0.1071 0.3722 1.0
C C22 8 0.1983 0.2695 0.7515 1.0
C C23 8 0.2012 0.3400 0.8145 1.0
C C24 8 0.2085 0.0488 0.4440 1.0
C C25 8 0.2231 0.2020 0.1094 0.372
C C26 8 0.2438 0.3101 0.2269 0.628
C C27 4 0.0000 0.1137 0.7500 1.0
C C28 4 0.0000 0.3796 0.7500 1.0
C C29 8 0.1460 0.2290 0.3715 0.406
S S30 8 0.1411 0.2421 0.3533 0.594
S S31 8 0.1696 0.1055 0.5069 0.406
S S32 8 0.2277 0.1871 0.1020 0.628
S S33 8 0.2327 0.3342 0.2344 0.372
N N34 8 0.0027 0.3187 0.6822 1.0
N N35 4 0.0000 0.4891 0.2500 1.0
O O36 8 0.0133 0.1328 0.6196 1.0
O O37 8 0.0631 0.4317 0.4220 1.0
O O38 8 0.0743 0.3141 0.5337 1.0
O O39 8 0.0867 0.3426 0.0162 1.0
O O40 8 0.0935 0.4623 0.1261 1.0
]
|
[0.464,0.854,0.539,0.657,0.236,0.969,0.399,0.91,0.537,0.59,0.736,0.622,0.617,0.31,0.645,0.656,0.453,0.435,0.605,0.495,1.0,0.911,0.911,0.905,0.832,0.674,0.655,0.625,0.601,0.589,0.576,0.556,0.543,0.538,0.526,0.525,0.519,0.512,0.488,0.477]
|
COD
|
2235631
|
C19H18Cl4N2O3Zn
|
data_[Zn8H144C152N16Cl32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [11.2812]
_cell_length_b [22.5897]
_cell_length_c [17.9470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH18C19N2Cl4O3]
_chemical_formula_sum '[Zn8 H144 C152 N16 Cl32 O24]'
_cell_volume [4304.4487]
_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 4 0.1898 0.7324 0.2894 1.0
Zn Zn1 4 0.3456 0.7481 0.6009 1.0
H H2 4 0.0080 0.5859 0.2781 1.0
H H3 4 0.0147 0.5285 0.0799 1.0
H H4 4 0.0427 0.7458 0.9528 1.0
H H5 4 0.0432 0.1268 0.0942 1.0
H H6 4 0.0851 0.6606 0.9189 1.0
H H7 4 0.0870 0.2213 0.2624 1.0
H H8 4 0.1029 0.1706 0.0491 1.0
H H9 4 0.1031 0.7313 0.1437 1.0
H H10 4 0.1087 0.6989 0.4317 1.0
H H11 4 0.1234 0.0005 0.7964 1.0
H H12 4 0.1260 0.5626 0.9047 1.0
H H13 4 0.1285 0.1577 0.2459 1.0
H H14 4 0.1320 0.7058 0.6648 1.0
H H15 4 0.1340 0.0091 0.0808 1.0
H H16 4 0.1488 0.2095 0.6865 1.0
H H17 4 0.1790 0.2294 0.6112 1.0
H H18 4 0.1864 0.1430 0.1299 1.0
H H19 4 0.2188 0.2479 0.9196 1.0
H H20 4 0.2514 0.2420 0.1937 1.0
H H21 4 0.2845 0.2125 0.9980 1.0
H H22 4 0.3000 0.1628 0.5034 1.0
H H23 4 0.3129 0.1965 0.9207 1.0
H H24 4 0.3546 0.1661 0.3835 1.0
H H25 4 0.3758 0.5174 0.0998 1.0
H H26 4 0.3822 0.2285 0.3548 1.0
H H27 4 0.3846 0.5092 0.8139 1.0
H H28 4 0.3864 0.5399 0.4830 1.0
H H29 4 0.3886 0.1967 0.5777 1.0
H H30 4 0.4044 0.7225 0.7442 1.0
H H31 4 0.4127 0.7280 0.9515 1.0
H H32 4 0.4210 0.7147 0.2378 1.0
H H33 4 0.4398 0.6357 0.4737 1.0
H H34 4 0.4448 0.1493 0.5352 1.0
H H35 4 0.4848 0.0046 0.8149 1.0
H H36 4 0.4883 0.7172 0.4387 1.0
H H37 4 0.4999 0.5992 0.0987 1.0
C C38 4 0.0553 0.7326 0.4094 1.0
C C39 4 0.0662 0.1886 0.2251 1.0
C C40 4 0.0720 0.2099 0.1448 1.0
C C41 4 0.0767 0.6103 0.2833 1.0
C C42 4 0.0898 0.5468 0.0826 1.0
C C43 4 0.0971 0.6074 0.0782 1.0
C C44 4 0.1041 0.1577 0.1003 1.0
C C45 4 0.1296 0.6739 0.8870 1.0
C C46 4 0.1720 0.2424 0.6605 1.0
C C47 4 0.1765 0.5770 0.5933 1.0
C C48 4 0.1834 0.5716 0.8794 1.0
C C49 4 0.1835 0.5202 0.5697 1.0
C C50 4 0.1945 0.5816 0.2926 1.0
C C51 4 0.1958 0.5141 0.0911 1.0
C C52 4 0.1964 0.5196 0.2986 1.0
C C53 4 0.2005 0.6303 0.8616 1.0
C C54 4 0.2079 0.6383 0.0832 1.0
C C55 4 0.2491 0.5271 0.8604 1.0
C C56 4 0.2499 0.6239 0.5794 1.0
C C57 4 0.2646 0.5064 0.5292 1.0
C C58 4 0.2899 0.6450 0.8246 1.0
C C59 4 0.2948 0.2282 0.9508 1.0
C C60 4 0.3040 0.0116 0.8077 1.0
C C61 4 0.3045 0.6128 0.2957 1.0
C C62 4 0.3054 0.5406 0.0946 1.0
C C63 4 0.3143 0.6022 0.0904 1.0
C C64 4 0.3290 0.6079 0.5355 1.0
C C65 4 0.3340 0.5495 0.5116 1.0
C C66 4 0.3385 0.5396 0.8260 1.0
C C67 4 0.3590 0.5969 0.8100 1.0
C C68 4 0.3822 0.1797 0.5274 1.0
C C69 4 0.4002 0.6502 0.5078 1.0
C C70 4 0.4038 0.2277 0.4735 1.0
C C71 4 0.4109 0.1999 0.3975 1.0
C C72 4 0.4111 0.5771 0.3029 1.0
C C73 4 0.4119 0.5168 0.3094 1.0
C C74 4 0.4359 0.6261 0.0952 1.0
C C75 4 0.4728 0.7418 0.4787 1.0
N N76 4 0.0573 0.6658 0.2814 1.0
N N77 4 0.1213 0.7288 0.8705 1.0
N N78 4 0.4153 0.7050 0.5244 1.0
N N79 4 0.4622 0.6807 0.0950 1.0
Cl Cl80 4 0.0361 0.1495 0.4328 1.0
Cl Cl81 4 0.0724 0.5937 0.6422 1.0
Cl Cl82 4 0.1887 0.0624 0.5993 1.0
Cl Cl83 4 0.2247 0.0459 0.3819 1.0
Cl Cl84 4 0.2731 0.0660 0.9990 1.0
Cl Cl85 4 0.3015 0.0886 0.8144 1.0
Cl Cl86 4 0.4538 0.1119 0.1991 1.0
Cl Cl87 4 0.4738 0.6114 0.7688 1.0
O O88 4 0.0997 0.7394 0.6755 1.0
O O89 4 0.2055 0.6958 0.0800 1.0
O O90 4 0.2412 0.6770 0.6041 1.0
O O91 4 0.3106 0.6983 0.8060 1.0
O O92 4 0.3135 0.6701 0.2917 1.0
O O93 4 0.4378 0.7499 0.2218 1.0
]
|
[0.237,0.184,0.226,0.102,0.353,0.443,0.237,0.399,0.302,0.255,0.202,0.409,0.159,0.279,0.216,0.382,0.541,0.631,0.287,0.478,1.0,0.484,0.43,0.372,0.297,0.274,0.274,0.272,0.229,0.222,0.218,0.216,0.215,0.215,0.194,0.179,0.173,0.171,0.17,0.166]
|
COD
|
2022573
|
C18H30BaCa2O12
|
data_[Ba4Ca8H120C72O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [Pnma]
_cell_length_a [12.4158]
_cell_length_b [12.7108]
_cell_length_c [18.3698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCa2H30(C3O2)6]
_chemical_formula_sum '[Ba4 Ca8 H120 C72 O48]'
_cell_volume [2899.0254]
_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
[
Ba Ba0 4 0.0337 0.2500 0.3770 1.0
Ca Ca1 4 0.0000 0.0000 0.5000 1.0
Ca Ca2 4 0.1895 0.7500 0.7804 1.0
H H3 8 0.0330 0.0370 0.9209 1.0
H H4 8 0.0353 0.6769 0.3281 0.5
H H5 8 0.0401 0.1877 0.0392 1.0
H H6 8 0.0796 0.5462 0.8650 1.0
H H7 8 0.0873 0.6581 0.3628 0.5
H H8 8 0.1239 0.0707 0.8651 1.0
H H9 8 0.1360 0.7165 0.2828 0.5
H H10 8 0.1448 0.5494 0.9897 1.0
H H11 8 0.1479 0.5852 0.2034 0.476
H H12 8 0.1520 0.6345 0.3469 0.5
H H13 8 0.1620 0.0382 0.1955 0.476
H H14 8 0.1642 0.0986 0.7047 0.476
H H15 8 0.1733 0.1922 0.6605 0.524
H H16 8 0.1948 0.1925 0.1102 1.0
H H17 8 0.2023 0.7035 0.3843 0.5
H H18 8 0.2032 0.6620 0.1547 0.524
H H19 8 0.2041 0.5199 0.2663 0.476
H H20 8 0.2051 0.0523 0.7327 0.524
H H21 8 0.2087 0.0476 0.9703 1.0
H H22 8 0.2115 0.0870 0.6371 0.476
H H23 8 0.2162 0.1301 0.5916 0.524
H H24 8 0.2295 0.5117 0.1977 0.524
H H25 4 0.1361 0.2500 0.0022 1.0
C C26 8 0.0971 0.0139 0.8953 1.0
C C27 8 0.1110 0.6951 0.3306 0.5
C C28 8 0.1252 0.5457 0.6624 1.0
C C29 8 0.1255 0.7205 0.3806 0.5
C C30 8 0.1789 0.5158 0.9476 1.0
C C31 8 0.1944 0.5259 0.2140 0.476
C C32 8 0.2027 0.0417 0.6799 1.0
C C33 8 0.2240 0.1394 0.6437 0.524
C C34 8 0.2310 0.0838 0.4205 1.0
C C35 4 0.0812 0.2500 0.1803 1.0
C C36 4 0.0829 0.7500 0.4548 1.0
C C37 4 0.0850 0.2500 0.0422 1.0
C C38 4 0.1422 0.2500 0.1100 1.0
O O39 8 0.0528 0.5288 0.6173 1.0
O O40 8 0.0687 0.6655 0.4874 1.0
O O41 8 0.1310 0.6312 0.6953 1.0
O O42 8 0.1489 0.0917 0.4606 1.0
O O43 8 0.2395 0.1337 0.3635 1.0
O O44 4 0.0176 0.7500 0.8235 1.0
O O45 4 0.1325 0.2500 0.2389 1.0
]
|
[0.312,0.351,0.553,0.644,0.388,0.398,0.343,0.399,0.353,0.41,0.415,0.322,0.522,0.436,0.31,0.215,0.466,0.551,0.326,0.558,1.0,0.553,0.435,0.434,0.415,0.412,0.405,0.4,0.37,0.365,0.365,0.36,0.355,0.347,0.334,0.328,0.321,0.319,0.295,0.295]
|
COD
|
2014003
|
C30H44N6O14Pt2S2
|
data_[H144Pt8C120S8N24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.5350]
_cell_length_b [11.9796]
_cell_length_c [16.4774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18PtC15SN3O7]
_chemical_formula_sum '[H144 Pt8 C120 S8 N24 O56]'
_cell_volume [3718.5140]
_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 0.0005 0.2674 0.5932 0.707
H H1 8 0.0117 0.3309 0.6837 0.707
H H2 8 0.0186 0.3496 0.6709 0.293
H H3 8 0.0463 0.7621 0.0688 0.293
H H4 8 0.0470 0.3758 0.6305 0.707
H H5 8 0.0480 0.4257 0.3952 1.0
H H6 8 0.0527 0.5638 0.5996 1.0
H H7 8 0.0716 0.1052 0.1241 1.0
H H8 8 0.0717 0.3500 0.7840 0.293
H H9 8 0.0925 0.4087 0.7180 0.293
H H10 8 0.1022 0.8324 0.1070 0.707
H H11 8 0.1094 0.1540 0.8648 1.0
H H12 8 0.1113 0.2757 0.1063 1.0
H H13 8 0.1145 0.1630 0.6179 0.293
H H14 8 0.1208 0.3233 0.8377 0.707
H H15 8 0.1215 0.2932 0.6181 0.293
H H16 8 0.1457 0.3951 0.3891 1.0
H H17 8 0.1499 0.2746 0.6486 0.707
H H18 8 0.1614 0.6269 0.2934 0.707
H H19 8 0.1745 0.0298 0.3329 1.0
H H20 8 0.1758 0.8380 0.2065 0.707
H H21 8 0.1824 0.2435 0.8609 0.293
H H22 8 0.1880 0.2622 0.8537 0.707
H H23 8 0.1994 0.1678 0.7985 0.293
H H24 8 0.2026 0.2981 0.7927 0.293
H H25 8 0.2387 0.6531 0.8735 1.0
H H26 8 0.2455 0.3370 0.6503 1.0
Pt Pt27 8 0.0429 0.0240 0.3427 1.0
C C28 8 0.0229 0.3614 0.3897 1.0
C C29 8 0.0335 0.3099 0.6498 0.707
C C30 8 0.0367 0.3673 0.1059 1.0
C C31 8 0.0447 0.2589 0.3772 1.0
C C32 8 0.0488 0.1706 0.1226 1.0
C C33 8 0.0680 0.3470 0.7230 0.293
C C34 8 0.0688 0.1369 0.7317 1.0
C C35 8 0.0720 0.2720 0.1108 1.0
C C36 8 0.0950 0.2330 0.6217 0.293
C C37 8 0.1000 0.2387 0.7169 1.0
C C38 8 0.1057 0.2396 0.3693 1.0
C C39 8 0.1351 0.7920 0.1651 0.707
C C40 8 0.1468 0.3054 0.8088 0.707
C C41 8 0.1520 0.3214 0.3777 1.0
C C42 8 0.1686 0.1039 0.3439 1.0
C C43 8 0.1784 0.2370 0.8000 0.293
C C44 8 0.2076 0.7075 0.8690 1.0
C C45 8 0.2164 0.8164 0.8536 1.0
S S46 8 0.1720 0.0678 0.0484 1.0
N N47 8 0.0069 0.1661 0.3682 1.0
N N48 8 0.0821 0.1106 0.8168 1.0
N N49 8 0.1139 0.1328 0.3501 1.0
O O50 8 0.0266 0.0789 0.6558 1.0
O O51 8 0.1070 0.0056 0.4975 1.0
O O52 8 0.1524 0.1804 0.0073 1.0
O O53 8 0.1802 0.5028 0.6740 1.0
O O54 8 0.1864 0.5901 0.5222 1.0
O O55 8 0.1935 0.0660 0.1483 1.0
O O56 8 0.2241 0.0229 0.0330 1.0
]
|
[0.546,0.398,0.296,0.275,0.287,0.461,0.436,0.479,0.6,0.896,0.916,0.512,0.261,0.943,0.195,0.534,0.245,0.837,0.444,0.314,1.0,0.9,0.652,0.634,0.491,0.484,0.473,0.408,0.329,0.301,0.294,0.291,0.289,0.268,0.266,0.265,0.251,0.248,0.233,0.226]
|
COD
|
2242773
|
C50H36MnN6O4S2
|
data_[Mn2H72C100S4N12O8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1463]
_cell_length_b [20.9990]
_cell_length_c [11.2177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH36C50S2(N3O2)2]
_chemical_formula_sum '[Mn2 H72 C100 S4 N12 O8]'
_cell_volume [2154.4271]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0136 0.0522 0.5444 1.0
H H2 4 0.0492 0.7108 0.2446 1.0
H H3 4 0.0859 0.0127 0.7283 1.0
H H4 4 0.1073 0.6097 0.3138 1.0
H H5 4 0.1652 0.2043 0.4581 1.0
H H6 4 0.2243 0.7231 0.8850 1.0
H H7 4 0.2472 0.1052 0.9901 1.0
H H8 4 0.2517 0.1226 0.3355 1.0
H H9 4 0.2660 0.5819 0.6195 1.0
H H10 4 0.3101 0.2080 0.0475 1.0
H H11 4 0.3239 0.1100 0.7480 1.0
H H12 4 0.3353 0.6786 0.4236 1.0
H H13 4 0.3455 0.6264 0.7989 1.0
H H14 4 0.3742 0.0356 0.4186 1.0
H H15 4 0.3941 0.6537 0.1938 1.0
H H16 4 0.4118 0.0298 0.6243 1.0
H H17 4 0.4799 0.6654 0.5937 1.0
H H18 4 0.4914 0.2492 0.7714 1.0
C C19 4 0.0029 0.5360 0.7773 1.0
C C20 4 0.0115 0.1906 0.1985 1.0
C C21 4 0.0217 0.6300 0.3424 1.0
C C22 4 0.0450 0.5597 0.8875 1.0
C C23 4 0.1348 0.2216 0.1552 1.0
C C24 4 0.1712 0.2125 0.6984 1.0
C C25 4 0.1735 0.5944 0.8975 1.0
C C26 4 0.1842 0.1276 0.0424 1.0
C C27 4 0.2075 0.5767 0.6884 1.0
C C28 4 0.2148 0.1688 0.4921 1.0
C C29 4 0.2209 0.6167 0.0196 1.0
C C30 4 0.2235 0.1888 0.0770 1.0
C C31 4 0.2360 0.1653 0.6153 1.0
C C32 4 0.2566 0.6030 0.7956 1.0
C C33 4 0.2664 0.1203 0.4194 1.0
C C34 4 0.2813 0.7287 0.9554 1.0
C C35 4 0.2974 0.6786 0.0356 1.0
C C36 4 0.3095 0.1128 0.6642 1.0
C C37 4 0.3323 0.5265 0.3934 1.0
C C38 4 0.3392 0.0687 0.4687 1.0
C C39 4 0.3481 0.7129 0.4779 1.0
C C40 4 0.3611 0.0651 0.5909 1.0
C C41 4 0.3826 0.6875 0.1382 1.0
C C42 4 0.4330 0.7050 0.5789 1.0
C C43 4 0.4501 0.7452 0.1590 1.0
S S44 4 0.4932 0.5483 0.3487 1.0
N N45 4 0.0624 0.0987 0.0788 1.0
N N46 4 0.0815 0.5443 0.6780 1.0
N N47 4 0.2162 0.5115 0.4258 1.0
O O48 4 0.1455 0.1989 0.8016 1.0
O O49 4 0.1939 0.5826 0.1049 1.0
]
|
[0.32,0.284,0.3,0.419,0.556,0.759,0.449,0.419,0.438,0.495,0.753,0.227,0.234,0.368,0.358,0.366,0.375,0.225,0.355,0.268,1.0,0.618,0.517,0.483,0.48,0.478,0.443,0.424,0.397,0.394,0.389,0.375,0.318,0.318,0.291,0.287,0.274,0.269,0.263,0.256]
|
COD
|
2014748
|
C21H25NO
|
data_[H200C168N8O8]
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 [73.8140]
_cell_length_b [7.0080]
_cell_length_c [6.8710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H25C21NO]
_chemical_formula_sum '[H200 C168 N8 O8]'
_cell_volume [3540.8721]
_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 0.0265 0.4996 0.3112 1.0
H H1 8 0.0350 0.0039 0.5839 1.0
H H2 8 0.0564 0.4947 0.2390 1.0
H H3 8 0.0651 0.0042 0.0132 1.0
H H4 8 0.0784 0.4025 0.5608 1.0
H H5 8 0.0949 0.1115 0.0453 1.0
H H6 8 0.1078 0.3969 0.4654 1.0
H H7 8 0.1241 0.1062 0.9517 1.0
H H8 8 0.1312 0.2396 0.3563 1.0
H H9 8 0.1399 0.4272 0.4496 1.0
H H10 8 0.1561 0.2400 0.1210 1.0
H H11 8 0.1588 0.0789 0.4224 1.0
H H12 8 0.1647 0.4231 0.2226 1.0
H H13 8 0.1675 0.2612 0.5244 1.0
H H14 8 0.1814 0.2384 0.8883 1.0
H H15 8 0.1838 0.0766 0.1882 1.0
H H16 8 0.1895 0.4227 0.9912 1.0
H H17 8 0.1923 0.2583 0.2924 1.0
H H18 8 0.2065 0.2575 0.6589 1.0
H H19 8 0.2093 0.0830 0.9497 1.0
H H20 8 0.2147 0.4369 0.7705 1.0
H H21 8 0.2174 0.2626 0.0613 1.0
H H22 8 0.2346 0.1009 0.7175 1.0
H H23 8 0.2367 0.2895 0.5991 1.0
H H24 8 0.2427 0.2838 0.8236 1.0
C C25 8 0.0086 0.2419 0.9897 1.0
C C26 8 0.0277 0.2455 0.9531 1.0
C C27 8 0.0342 0.4002 0.8505 1.0
C C28 8 0.0393 0.0981 0.0144 1.0
C C29 8 0.0522 0.4028 0.8080 1.0
C C30 8 0.0573 0.1034 0.9713 1.0
C C31 8 0.0640 0.2547 0.8664 1.0
C C32 8 0.0831 0.2540 0.8120 1.0
C C33 8 0.0875 0.3406 0.6392 1.0
C C34 8 0.0973 0.1676 0.9276 1.0
C C35 8 0.1052 0.3371 0.5805 1.0
C C36 8 0.1148 0.1633 0.8713 1.0
C C37 8 0.1187 0.2441 0.6949 1.0
C C38 8 0.1402 0.2889 0.4551 1.0
C C39 8 0.1588 0.2173 0.4198 1.0
C C40 8 0.1648 0.2847 0.2253 1.0
C C41 8 0.1837 0.2150 0.1871 1.0
C C42 8 0.1899 0.2844 0.9934 1.0
C C43 8 0.2089 0.2213 0.9539 1.0
C C44 8 0.2151 0.2986 0.7658 1.0
C C45 8 0.2340 0.2376 0.7226 1.0
N N46 8 0.0063 0.2418 0.4838 1.0
O O47 8 0.1363 0.2239 0.6462 1.0
]
|
[0.783,0.203,0.952,0.595,0.299,0.602,0.415,0.675,0.208,0.582,0.681,0.672,0.216,0.94,0.053,0.922,0.3,0.217,0.421,0.411,1.0,0.458,0.35,0.323,0.321,0.173,0.171,0.166,0.156,0.144,0.101,0.1,0.091,0.088,0.082,0.063,0.062,0.053,0.051,0.049]
|
COD
|
2237312
|
C30H32F2N2O4
|
data_[H64C60N4O8F4]
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 [Pc]
_cell_length_a [10.7824]
_cell_length_b [10.6270]
_cell_length_c [11.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H16C15NO2F]
_chemical_formula_sum '[H64 C60 N4 O8 F4]'
_cell_volume [1286.9659]
_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 0.0047 0.4845 0.0669 1.0
H H1 2 0.0228 0.2140 0.0836 1.0
H H2 2 0.1093 0.1377 0.5328 1.0
H H3 2 0.1406 0.4521 0.7859 1.0
H H4 2 0.1560 0.3822 0.6609 1.0
H H5 2 0.1920 0.3600 0.2023 1.0
H H6 2 0.2094 0.0003 0.8999 1.0
H H7 2 0.2181 0.4854 0.9825 1.0
H H8 2 0.2229 0.0913 0.2069 1.0
H H9 2 0.2387 0.2061 0.5602 1.0
H H10 2 0.2400 0.3377 0.0031 1.0
H H11 2 0.3351 0.3490 0.7839 1.0
H H12 2 0.3386 0.0663 0.4325 1.0
H H13 2 0.3558 0.4980 0.7950 1.0
H H14 2 0.4111 0.3810 0.1325 1.0
H H15 2 0.4325 0.4428 0.0047 1.0
H H16 2 0.4402 0.3010 0.4460 1.0
H H17 2 0.4797 0.1534 0.6267 1.0
H H18 2 0.5139 0.0154 0.2584 1.0
H H19 2 0.5418 0.2559 0.2684 1.0
H H20 2 0.5681 0.4768 0.6903 1.0
H H21 2 0.6246 0.3936 0.8733 1.0
H H22 2 0.6591 0.2248 0.0047 1.0
H H23 2 0.7586 0.4437 0.5886 1.0
H H24 2 0.8190 0.1307 0.5890 1.0
H H25 2 0.8325 0.0769 0.1562 1.0
H H26 2 0.8626 0.3964 0.4132 1.0
H H27 2 0.8828 0.2952 0.7132 1.0
H H28 2 0.9139 0.1194 0.3471 1.0
H H29 2 0.9533 0.3763 0.8993 1.0
H H30 2 0.9751 0.0450 0.9731 1.0
H H31 2 0.9841 0.4100 0.1886 1.0
C C32 2 0.0077 0.2930 0.0462 1.0
C C33 2 0.0326 0.4112 0.1152 1.0
C C34 2 0.1622 0.2533 0.3957 1.0
C C35 2 0.1878 0.4519 0.7116 1.0
C C36 2 0.1890 0.1618 0.4978 1.0
C C37 2 0.2473 0.4215 0.0411 1.0
C C38 2 0.2574 0.0423 0.4646 1.0
C C39 2 0.2797 0.0507 0.0647 1.0
C C40 2 0.3244 0.4303 0.7417 1.0
C C41 2 0.3812 0.4467 0.0762 1.0
C C42 2 0.5161 0.1683 0.7034 1.0
C C43 2 0.5257 0.3209 0.4393 1.0
C C44 2 0.5281 0.4010 0.6530 1.0
C C45 2 0.5362 0.0679 0.7810 1.0
C C46 2 0.5487 0.2905 0.7368 1.0
C C47 2 0.5853 0.2939 0.3337 1.0
C C48 2 0.5893 0.0928 0.8914 1.0
C C49 2 0.5896 0.3765 0.5349 1.0
C C50 2 0.6020 0.3108 0.8495 1.0
C C51 2 0.6227 0.2110 0.9278 1.0
C C52 2 0.7093 0.3241 0.3272 1.0
C C53 2 0.7147 0.4050 0.5239 1.0
C C54 2 0.7768 0.3782 0.4200 1.0
C C55 2 0.8506 0.1133 0.6670 1.0
C C56 2 0.8591 0.0098 0.2066 1.0
C C57 2 0.8881 0.2110 0.7413 1.0
C C58 2 0.9065 0.0349 0.3203 1.0
C C59 2 0.9337 0.1878 0.8569 1.0
C C60 2 0.9433 0.0630 0.8952 1.0
C C61 2 0.9649 0.2954 0.9338 1.0
N N62 2 0.1683 0.4259 0.1480 1.0
N N63 2 0.3950 0.4290 0.6322 1.0
O O64 2 0.0916 0.3430 0.4133 1.0
O O65 2 0.2062 0.0365 0.1550 1.0
O O66 2 0.2180 0.2354 0.2981 1.0
O O67 2 0.3553 0.1328 0.0616 1.0
F F68 2 0.6095 0.0055 0.4667 1.0
F F69 2 0.7677 0.3021 0.2234 1.0
]
|
[0.294,0.434,0.258,0.275,0.455,0.603,0.274,0.472,0.542,0.274,0.515,0.158,0.226,0.603,0.34,0.402,0.291,0.205,0.475,0.297,1.0,0.801,0.697,0.68,0.662,0.656,0.559,0.526,0.519,0.489,0.446,0.398,0.398,0.391,0.361,0.36,0.323,0.312,0.308,0.304]
|
COD
|
2206027
|
C30H24N10O24
|
data_[H24C30N10O24]
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 [7.0452]
_cell_length_b [11.2345]
_cell_length_c [11.7627]
_cell_angle_alpha [91.8380]
_cell_angle_beta [96.2300]
_cell_angle_gamma [98.7100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C15N5O12]
_chemical_formula_sum '[H24 C30 N10 O24]'
_cell_volume [913.7223]
_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 0.0137 0.8715 0.3587 1.0
H H1 2 0.0751 0.1048 0.4462 1.0
H H2 2 0.1005 0.9735 0.2991 1.0
H H3 2 0.1016 0.0382 0.6816 1.0
H H4 2 0.1994 0.0070 0.4898 1.0
H H5 2 0.1998 0.9402 0.9151 1.0
H H6 2 0.2179 0.4820 0.5824 1.0
H H7 2 0.2504 0.5668 0.2848 1.0
H H8 2 0.3190 0.1975 0.1306 1.0
H H9 2 0.3320 0.6573 0.0937 1.0
H H10 2 0.3595 0.2331 0.3548 1.0
H H11 2 0.4690 0.1743 0.7090 1.0
C C12 2 0.0713 0.0195 0.4583 1.0
C C13 2 0.2463 0.8007 0.0145 1.0
C C14 2 0.2782 0.3931 0.3141 1.0
C C15 2 0.2833 0.8851 0.9326 1.0
C C16 2 0.3369 0.5164 0.3115 1.0
C C17 2 0.3459 0.5127 0.6085 1.0
C C18 2 0.3618 0.7147 0.0405 1.0
C C19 2 0.3964 0.3053 0.6540 1.0
C C20 2 0.4010 0.3156 0.3544 1.0
C C21 2 0.4134 0.6343 0.6063 1.0
C C22 2 0.4311 0.1983 0.0953 1.0
C C23 2 0.4465 0.8851 0.8778 1.0
C C24 2 0.4724 0.4374 0.6504 1.0
C C25 2 0.4771 0.2823 0.0158 1.0
C C26 2 0.4994 0.0225 0.2090 1.0
N N27 2 0.0154 0.9496 0.3476 1.0
N N28 2 0.0779 0.3424 0.2710 1.0
N N29 2 0.0813 0.8058 0.0799 1.0
N N30 2 0.2801 0.7143 0.5584 1.0
N N31 2 0.3476 0.3705 0.9876 1.0
O O32 2 0.0276 0.1229 0.9466 1.0
O O33 2 0.0347 0.2317 0.2651 1.0
O O34 2 0.0348 0.5891 0.7561 1.0
O O35 2 0.0621 0.7390 0.1593 1.0
O O36 2 0.1253 0.6700 0.5094 1.0
O O37 2 0.2245 0.3826 0.0514 1.0
O O38 2 0.2299 0.2666 0.6208 1.0
O O39 2 0.3350 0.8227 0.5700 1.0
O O40 2 0.3368 0.0149 0.2396 1.0
O O41 2 0.3694 0.4281 0.9022 1.0
O O42 2 0.3739 0.0420 0.7572 1.0
O O43 2 0.4754 0.7587 0.3075 1.0
]
|
[0.288,0.313,0.261,0.364,0.229,0.277,0.373,0.254,0.251,0.354,0.537,0.401,0.329,0.43,0.342,0.437,0.434,0.267,0.517,0.451,1.0,0.539,0.511,0.364,0.334,0.273,0.265,0.251,0.218,0.208,0.166,0.166,0.145,0.135,0.126,0.124,0.115,0.114,0.111,0.108]
|
COD
|
2108074
|
C38H46Br4CoN2O4
|
data_[Co3H138C114Br12N6O12]
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
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-3]
_cell_length_a [20.2550]
_cell_length_b [20.2550]
_cell_length_c [9.0132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CoH46C38Br4(NO2)2]
_chemical_formula_sum '[Co3 H138 C114 Br12 N6 O12]'
_cell_volume [3202.3894]
_cell_formula_units_Z [3]
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 3 0.0000 0.5000 0.5000 1.0
H H1 6 0.0334 0.7552 0.6658 1.0
H H2 6 0.0490 0.8683 0.5877 1.0
H H3 6 0.0497 0.2958 0.0280 1.0
H H4 6 0.0538 0.7839 0.3920 1.0
H H5 6 0.0559 0.6597 0.9377 1.0
H H6 6 0.0570 0.4974 0.9378 1.0
H H7 6 0.0627 0.6242 0.0917 1.0
H H8 6 0.0639 0.7038 0.0898 1.0
H H9 6 0.0654 0.1923 0.5185 1.0
H H10 6 0.0656 0.4715 0.1010 1.0
H H11 6 0.0679 0.3601 0.1500 1.0
H H12 6 0.0851 0.2073 0.6915 1.0
H H13 6 0.0907 0.7250 0.6256 1.0
H H14 6 0.1018 0.5861 0.7487 1.0
H H15 6 0.1092 0.7823 0.7618 1.0
H H16 6 0.1203 0.3251 0.8140 1.0
H H17 6 0.1215 0.3728 0.3817 1.0
H H18 6 0.1284 0.7763 0.3755 1.0
H H19 6 0.1313 0.3718 0.0306 1.0
H H20 6 0.1322 0.8553 0.3373 1.0
H H21 6 0.1324 0.6093 0.3138 1.0
H H22 6 0.1344 0.4999 0.9852 1.0
H H23 6 0.2409 0.5409 0.5945 1.0
C C24 6 0.0423 0.6535 0.0431 1.0
C C25 6 0.0463 0.3896 0.9407 1.0
C C26 6 0.0470 0.4187 0.6663 1.0
C C27 6 0.0673 0.3842 0.7807 1.0
C C28 6 0.0674 0.4144 0.5133 1.0
C C29 6 0.0766 0.3508 0.0471 1.0
C C30 6 0.0788 0.4721 0.9962 1.0
C C31 6 0.0871 0.7687 0.6621 1.0
C C32 6 0.1048 0.8935 0.5921 1.0
C C33 6 0.1058 0.3479 0.7382 1.0
C C34 6 0.1074 0.3755 0.4811 1.0
C C35 6 0.1094 0.8107 0.4026 1.0
C C36 6 0.1258 0.3416 0.5921 1.0
C C37 6 0.1302 0.8357 0.5590 1.0
C C38 6 0.1332 0.6130 0.6666 1.0
C C39 6 0.1500 0.6269 0.4114 1.0
C C40 6 0.2052 0.6744 0.6918 1.0
C C41 6 0.2226 0.6919 0.4349 1.0
C C42 6 0.2510 0.7159 0.5778 1.0
Br Br43 6 0.2370 0.7022 0.8896 1.0
Br Br44 6 0.2553 0.5354 0.2667 1.0
N N45 6 0.1068 0.5908 0.5288 1.0
O O46 6 0.0093 0.4565 0.6854 1.0
O O47 6 0.0458 0.4460 0.4095 1.0
]
|
[0.359,0.67,0.265,0.357,0.225,0.533,0.282,0.194,0.852,0.56,0.362,0.706,0.314,0.23,0.282,0.39,0.539,0.303,0.411,0.25,1.0,0.471,0.458,0.417,0.365,0.323,0.316,0.313,0.274,0.265,0.258,0.257,0.255,0.248,0.239,0.236,0.236,0.231,0.229,0.22]
|
COD
|
4031306
|
C8H11AgN2O2S
|
data_[Ag4H44C32S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [7.8339]
_cell_length_b [15.4970]
_cell_length_c [8.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH11C8S(NO)2]
_chemical_formula_sum '[Ag4 H44 C32 S4 N8 O8]'
_cell_volume [985.5260]
_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
[
Ag Ag0 4 0.2473 0.6814 0.3336 1.0
H H1 4 0.0566 0.2277 0.1587 1.0
H H2 4 0.1163 0.1747 0.4808 1.0
H H3 4 0.2249 0.5470 0.0357 1.0
H H4 4 0.2365 0.1526 0.6642 1.0
H H5 4 0.2646 0.2015 0.2306 1.0
H H6 4 0.2765 0.0187 0.3207 1.0
H H7 4 0.2777 0.6372 0.9860 1.0
H H8 4 0.3246 0.2006 0.5542 1.0
H H9 4 0.3410 0.5030 0.4040 1.0
H H10 4 0.3470 0.5678 0.7770 1.0
H H11 4 0.4288 0.5659 0.0571 1.0
C C12 4 0.0530 0.6342 0.5991 1.0
C C13 4 0.0731 0.0067 0.8071 1.0
C C14 4 0.1713 0.2234 0.1325 1.0
C C15 4 0.2215 0.1909 0.5721 1.0
C C16 4 0.2502 0.0346 0.8984 1.0
C C17 4 0.2572 0.5422 0.8117 1.0
C C18 4 0.2875 0.0992 0.0010 1.0
C C19 4 0.2910 0.5732 0.9841 1.0
S S20 4 0.2194 0.7077 0.6119 1.0
N N21 4 0.0824 0.5629 0.6980 1.0
N N22 4 0.1341 0.1552 0.9987 1.0
O O23 4 0.0216 0.5578 0.2144 1.0
O O24 4 0.4379 0.1295 0.1087 1.0
]
|
[0.3,0.272,0.553,0.213,0.579,0.571,0.617,0.475,0.432,0.416,0.417,0.502,0.465,0.373,0.472,0.663,0.52,0.67,0.192,0.602,1.0,0.775,0.731,0.709,0.704,0.671,0.665,0.663,0.642,0.604,0.579,0.575,0.574,0.572,0.547,0.521,0.514,0.502,0.499,0.469]
|
COD
|
2013612
|
C10H11NO3
|
data_[H44C40N4O12]
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 [7.8033]
_cell_length_b [10.6424]
_cell_length_c [13.2432]
_cell_angle_alpha [108.4910]
_cell_angle_beta [96.0810]
_cell_angle_gamma [110.1650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C10NO3]
_chemical_formula_sum '[H44 C40 N4 O12]'
_cell_volume [950.0268]
_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 0.0101 0.7120 0.2425 1.0
H H1 2 0.0175 0.5293 0.6073 1.0
H H2 2 0.0853 0.2830 0.3160 1.0
H H3 2 0.0886 0.1462 0.8903 1.0
H H4 2 0.1265 0.3142 0.9365 1.0
H H5 2 0.1333 0.5731 0.3492 1.0
H H6 2 0.1595 0.8140 0.1972 1.0
H H7 2 0.2027 0.5237 0.4425 1.0
H H8 2 0.2044 0.9759 0.7062 1.0
H H9 2 0.2220 0.0161 0.0492 1.0
H H10 2 0.2223 0.7828 0.5687 1.0
H H11 2 0.2282 0.3791 0.6182 1.0
H H12 2 0.2303 0.3857 0.2691 1.0
H H13 2 0.2353 0.2551 0.8494 1.0
H H14 2 0.3031 0.5499 0.0921 1.0
H H15 2 0.3166 0.5755 0.7847 1.0
H H16 2 0.3206 0.1812 0.2293 1.0
H H17 2 0.3906 0.7472 0.2574 1.0
H H18 2 0.4230 0.0927 0.8762 1.0
H H19 2 0.4363 0.1267 0.5627 1.0
H H20 2 0.4511 0.3887 0.0702 1.0
H H21 2 0.4582 0.7023 0.6025 1.0
C C22 2 0.0396 0.7962 0.2204 1.0
C C23 2 0.0735 0.7989 0.8886 1.0
C C24 2 0.1064 0.4940 0.3759 1.0
C C25 2 0.1075 0.3627 0.2890 1.0
C C26 2 0.1163 0.2323 0.8720 1.0
C C27 2 0.1962 0.9717 0.3977 1.0
C C28 2 0.2047 0.1114 0.4851 1.0
C C29 2 0.2412 0.8355 0.9816 1.0
C C30 2 0.3014 0.9442 0.7194 1.0
C C31 2 0.3110 0.8291 0.6377 1.0
C C32 2 0.3222 0.3925 0.6770 1.0
C C33 2 0.3757 0.5095 0.7761 1.0
C C34 2 0.3988 0.5647 0.1506 1.0
C C35 2 0.4079 0.2951 0.6651 1.0
C C36 2 0.4170 0.1490 0.2423 1.0
C C37 2 0.4264 0.0324 0.1607 1.0
C C38 2 0.4313 0.0141 0.8206 1.0
C C39 2 0.4511 0.6821 0.2488 1.0
C C40 2 0.4518 0.7822 0.6578 1.0
C C41 2 0.4860 0.4687 0.1376 1.0
N N42 2 0.2863 0.9663 0.0607 1.0
N N43 2 0.3583 0.1703 0.5686 1.0
O O44 2 0.0159 0.1275 0.1062 1.0
O O45 2 0.0437 0.6791 0.8060 1.0
O O46 2 0.0553 0.9236 0.3116 1.0
O O47 2 0.0837 0.1571 0.4746 1.0
O O48 2 0.3059 0.9172 0.4077 1.0
O O49 2 0.3157 0.7523 0.9797 1.0
]
|
[0.304,0.286,0.199,0.628,0.57,0.426,0.106,0.192,0.277,0.415,0.44,0.156,0.448,0.902,0.465,0.874,0.256,0.446,0.323,0.202,1.0,0.378,0.277,0.23,0.156,0.098,0.079,0.076,0.074,0.069,0.067,0.067,0.061,0.06,0.059,0.058,0.057,0.056,0.056,0.055]
|
COD
|
2216881
|
C17H23NO2
|
data_[H184C136N8O16]
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 [9.5190]
_cell_length_b [26.8440]
_cell_length_c [12.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H23C17NO2]
_chemical_formula_sum '[H184 C136 N8 O16]'
_cell_volume [3197.4223]
_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 0.0171 0.6977 0.2723 1.0
H H1 8 0.0245 0.2262 0.7584 1.0
H H2 8 0.0246 0.1803 0.4824 1.0
H H3 8 0.0249 0.2244 0.5645 1.0
H H4 8 0.0397 0.6728 0.9034 1.0
H H5 8 0.0449 0.0424 0.4414 1.0
H H6 8 0.0507 0.1312 0.7682 1.0
H H7 8 0.0800 0.6135 0.2441 1.0
H H8 8 0.0971 0.5134 0.2112 1.0
H H9 8 0.0977 0.0146 0.8212 1.0
H H10 8 0.0978 0.0109 0.0657 1.0
H H11 8 0.1216 0.6703 0.5435 1.0
H H12 8 0.1333 0.0909 0.4227 1.0
H H13 8 0.1427 0.2295 0.8452 1.0
H H14 8 0.1919 0.7226 0.5274 1.0
H H15 8 0.2007 0.6872 0.7331 1.0
H H16 8 0.2026 0.0444 0.4774 1.0
H H17 8 0.2077 0.1162 0.7999 1.0
H H18 8 0.2077 0.5276 0.2989 1.0
H H19 8 0.2292 0.6022 0.6270 1.0
H H20 8 0.2302 0.6784 0.4510 1.0
H H21 8 0.2353 0.1513 0.0602 1.0
H H22 8 0.2443 0.0698 0.0033 1.0
C C23 8 0.0127 0.5549 0.3314 1.0
C C24 8 0.0140 0.6042 0.2951 1.0
C C25 8 0.0333 0.1889 0.5565 1.0
C C26 8 0.0728 0.0827 0.5782 1.0
C C27 8 0.0789 0.1393 0.1677 1.0
C C28 8 0.0904 0.0433 0.0914 1.0
C C29 8 0.1128 0.5169 0.2866 1.0
C C30 8 0.1175 0.0633 0.4701 1.0
C C31 8 0.1250 0.2296 0.7689 1.0
C C32 8 0.1488 0.1327 0.7475 1.0
C C33 8 0.1716 0.2215 0.2236 1.0
C C34 8 0.1749 0.1721 0.5977 1.0
C C35 8 0.1753 0.1274 0.0888 1.0
C C36 8 0.1758 0.1159 0.6333 1.0
C C37 8 0.1783 0.0787 0.0545 1.0
C C38 8 0.1983 0.1847 0.7192 1.0
C C39 8 0.2062 0.6872 0.5230 1.0
N N40 8 0.0658 0.1883 0.2095 1.0
O O41 8 0.0407 0.5725 0.8822 1.0
O O42 8 0.2060 0.7132 0.2021 1.0
]
|
[0.161,0.222,0.225,0.248,0.295,0.207,0.173,0.22,0.363,0.283,0.426,0.353,0.244,0.324,0.553,0.359,0.146,0.645,0.266,0.446,1.0,0.745,0.591,0.565,0.461,0.424,0.334,0.323,0.274,0.269,0.239,0.228,0.182,0.171,0.171,0.165,0.162,0.153,0.146,0.138]
|
COD
|
2300693
|
C4CoSc3
|
data_[Sc12Co4C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5300]
_cell_length_b [11.9606]
_cell_length_c [5.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc3CoC4]
_chemical_formula_sum '[Sc12 Co4 C16]'
_cell_volume [354.4228]
_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
[
Sc Sc0 4 0.0000 0.1882 0.0000 1.0
Sc Sc1 4 0.0000 0.3113 0.5000 1.0
Sc Sc2 4 0.2466 0.0000 0.7540 1.0
Co Co3 4 0.2418 0.5000 0.7405 1.0
C C4 8 0.0820 0.3760 0.9192 1.0
C C5 8 0.0836 0.1235 0.4210 1.0
]
|
[0.868,0.975,0.7,0.974,0.627,0.575,0.408,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.074,0.065,0.026,0.023,0.004,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2222484
|
C9H10FN3O
|
data_[H40C36N12O4F4]
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 [18.8207]
_cell_length_b [6.6387]
_cell_length_c [7.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9N3OF]
_chemical_formula_sum '[H40 C36 N12 O4 F4]'
_cell_volume [908.2078]
_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 0.0643 0.5050 0.0270 1.0
H H1 4 0.0681 0.5020 0.5050 1.0
H H2 4 0.1329 0.5060 0.9470 1.0
H H3 4 0.1536 0.1360 0.8170 1.0
H H4 4 0.1565 0.6020 0.3030 1.0
H H5 4 0.2216 0.0200 0.7540 1.0
H H6 4 0.2783 0.6670 0.8362 1.0
H H7 4 0.3214 0.1720 0.8860 1.0
H H8 4 0.4017 0.6660 0.9430 1.0
H H9 4 0.4422 0.1760 0.9966 1.0
C C10 4 0.0527 0.5059 0.7671 1.0
C C11 4 0.1823 0.0166 0.8372 1.0
C C12 4 0.2089 0.0033 0.0380 1.0
C C13 4 0.2865 0.0019 0.1003 1.0
C C14 4 0.3119 0.5952 0.7648 1.0
C C15 4 0.3358 0.1005 0.0005 1.0
C C16 4 0.3837 0.5937 0.8294 1.0
C C17 4 0.4081 0.1055 0.0646 1.0
C C18 4 0.4303 0.0080 0.2274 1.0
N N19 4 0.0872 0.5073 0.9375 1.0
N N20 4 0.0950 0.5067 0.6239 1.0
N N21 4 0.1675 0.5070 0.6680 1.0
O O22 4 0.0134 0.0037 0.7652 1.0
F F23 4 0.4992 0.5131 0.2100 1.0
]
|
[0.272,0.989,0.265,0.557,0.211,0.335,0.15,0.211,0.105,0.317,0.625,0.479,0.429,0.367,0.302,0.429,0.705,0.317,0.523,0.414,1.0,0.164,0.153,0.135,0.112,0.111,0.107,0.101,0.091,0.084,0.083,0.074,0.071,0.069,0.066,0.065,0.061,0.06,0.059,0.056]
|
COD
|
2016177
|
Co2F18H46N10O8Zr3
|
data_[Zr12Co8H120N40O32F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
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 [Ibam]
_cell_length_a [12.7191]
_cell_length_b [16.1440]
_cell_length_c [14.6859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Zr3Co2H30N10(O4F9)2]
_chemical_formula_sum '[Zr12 Co8 H120 N40 O32 F72]'
_cell_volume [3015.5609]
_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
[
Zr Zr0 8 0.0000 0.2264 0.2500 1.0
Zr Zr1 4 0.0000 0.0000 0.2500 1.0
Co Co2 8 0.2127 0.6101 0.5000 1.0
H H3 16 0.0247 0.5989 0.4798 0.5
H H4 16 0.0432 0.3460 0.0564 0.5
H H5 16 0.0534 0.6848 0.4638 0.5
H H6 16 0.1019 0.1155 0.4713 0.5
H H7 16 0.1173 0.9276 0.0571 0.5
H H8 16 0.1330 0.0289 0.4716 0.5
H H9 16 0.1783 0.4356 0.1529 1.0
H H10 16 0.1834 0.3457 0.1542 1.0
H H11 16 0.1970 0.7558 0.4928 0.5
H H12 16 0.2016 0.2332 0.4545 0.5
H H13 16 0.2155 0.2363 0.4473 0.5
H H14 16 0.2203 0.1059 0.3470 1.0
N N15 16 0.2137 0.3916 0.1332 1.0
N N16 8 0.0630 0.6412 0.5000 1.0
N N17 8 0.1398 0.9227 0.0000 1.0
N N18 8 0.2464 0.2241 0.5000 1.0
O O19 16 0.1976 0.4051 0.3546 1.0
O O20 8 0.0000 0.5000 0.1695 0.5
O O21 8 0.0831 0.8498 0.5000 0.5
O O22 8 0.1662 0.4952 0.5000 1.0
F F23 16 0.0662 0.1157 0.3054 1.0
F F24 16 0.0840 0.7402 0.8629 1.0
F F25 16 0.1056 0.0336 0.1546 1.0
F F26 16 0.1295 0.2278 0.1733 1.0
F F27 8 0.0000 0.3523 0.2500 1.0
]
|
[0.181,0.644,0.499,0.394,0.34,0.366,0.525,0.335,0.245,0.768,0.75,0.614,0.645,0.566,0.37,0.644,0.588,0.574,0.581,0.462,1.0,0.682,0.569,0.473,0.444,0.414,0.378,0.376,0.348,0.314,0.296,0.28,0.279,0.279,0.269,0.26,0.246,0.232,0.23,0.225]
|
COD
|
2227449
|
C17H18Cl2N2O4
|
data_[H144C136N16Cl16O32]
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 [C2/c]
_cell_length_a [32.9250]
_cell_length_b [7.3733]
_cell_length_c [15.1252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C17N2(ClO2)2]
_chemical_formula_sum '[H144 C136 N16 Cl16 O32]'
_cell_volume [3668.8757]
_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 0.0080 0.3198 0.3491 1.0
H H1 8 0.0403 0.1786 0.7828 1.0
H H2 8 0.0465 0.4097 0.3950 1.0
H H3 8 0.0472 0.2038 0.3692 1.0
H H4 8 0.0867 0.4542 0.1306 1.0
H H5 8 0.1130 0.3091 0.3812 1.0
H H6 8 0.1140 0.0387 0.5910 1.0
H H7 8 0.1545 0.4846 0.1061 1.0
H H8 8 0.1690 0.0844 0.0606 1.0
H H9 8 0.1725 0.2160 0.5201 1.0
H H10 8 0.1807 0.3431 0.3570 1.0
H H11 8 0.1903 0.1104 0.8365 1.0
H H12 8 0.1950 0.3330 0.9403 1.0
H H13 8 0.2061 0.1141 0.4689 1.0
H H14 8 0.2160 0.0916 0.0814 1.0
H H15 8 0.2170 0.4105 0.0081 1.0
H H16 8 0.2181 0.2284 0.5534 1.0
H H17 8 0.2378 0.4799 0.3342 1.0
C C18 8 0.0372 0.3215 0.3521 1.0
C C19 8 0.0663 0.1525 0.7644 1.0
C C20 8 0.0727 0.1095 0.6772 1.0
C C21 8 0.0930 0.3802 0.2589 1.0
C C22 8 0.0989 0.1561 0.8232 1.0
C C23 8 0.1058 0.4322 0.1764 1.0
C C24 8 0.1106 0.0692 0.6499 1.0
C C25 8 0.1213 0.3460 0.3260 1.0
C C26 8 0.1381 0.1190 0.7978 1.0
C C27 8 0.1444 0.0729 0.7087 1.0
C C28 8 0.1462 0.4512 0.1619 1.0
C C29 8 0.1618 0.3665 0.3111 1.0
C C30 8 0.1754 0.4212 0.2299 1.0
C C31 8 0.1853 0.0354 0.6777 1.0
C C32 8 0.1921 0.0152 0.0837 1.0
C C33 8 0.1977 0.1511 0.5262 1.0
C C34 8 0.2187 0.4385 0.2107 1.0
N N35 8 0.2143 0.0580 0.7366 1.0
N N36 8 0.2457 0.4584 0.2817 1.0
Cl Cl37 8 0.0313 0.1091 0.6000 1.0
Cl Cl38 8 0.0914 0.2078 0.9334 1.0
O O39 8 0.0519 0.3682 0.2667 1.0
O O40 8 0.1686 0.1268 0.8598 1.0
O O41 8 0.2115 0.4189 0.9529 1.0
O O42 8 0.2312 0.4321 0.1356 1.0
]
|
[0.145,0.119,0.306,0.606,0.306,0.13,0.672,0.865,0.655,0.886,0.377,0.324,0.606,0.4,0.26,0.18,0.616,0.389,0.213,0.425,1.0,0.353,0.247,0.177,0.159,0.127,0.094,0.092,0.091,0.088,0.085,0.079,0.077,0.074,0.074,0.071,0.068,0.065,0.064,0.061]
|
COD
|
2012200
|
C15H20O5
|
data_[H80C60O20]
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 [8.7200]
_cell_length_b [18.1700]
_cell_length_c [9.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H4C3O]
_chemical_formula_sum '[H80 C60 O20]'
_cell_volume [1495.6201]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0100 0.2384 0.2141 1.0
H H1 2 0.0101 0.9295 0.5799 1.0
H H2 2 0.0248 0.6508 0.4523 1.0
H H3 2 0.0383 0.2793 0.9451 1.0
H H4 2 0.0529 0.5290 0.6509 1.0
H H5 2 0.0670 0.4305 0.1435 1.0
H H6 2 0.0695 0.1694 0.3093 1.0
H H7 2 0.0718 0.3076 0.5746 1.0
H H8 2 0.0759 0.7919 0.2007 1.0
H H9 2 0.0998 0.8367 0.0645 1.0
H H10 2 0.1080 0.6751 0.7630 1.0
H H11 2 0.1580 0.0770 0.9520 1.0
H H12 2 0.1792 0.2511 0.5109 1.0
H H13 2 0.1797 0.3250 0.3120 1.0
H H14 2 0.1975 0.5184 0.3791 1.0
H H15 2 0.2177 0.5372 0.2220 1.0
H H16 2 0.2293 0.3749 0.4478 1.0
H H17 2 0.2542 0.6488 0.3842 1.0
H H18 2 0.2681 0.0231 0.3194 1.0
H H19 2 0.2756 0.7087 0.0821 1.0
H H20 2 0.2904 0.4640 0.2954 1.0
H H21 2 0.2958 0.6426 0.9792 1.0
H H22 2 0.3104 0.5270 0.7111 1.0
H H23 2 0.3239 0.0860 0.6483 1.0
H H24 2 0.3364 0.0698 0.4224 1.0
H H25 2 0.3643 0.4991 0.0217 1.0
H H26 2 0.3835 0.8549 0.0702 1.0
H H27 2 0.3847 0.2473 0.8308 1.0
H H28 2 0.3899 0.8052 0.2068 1.0
H H29 2 0.3941 0.3691 0.6758 1.0
H H30 2 0.3991 0.8981 0.6737 1.0
H H31 2 0.4050 0.6481 0.1294 1.0
H H32 2 0.4102 0.7502 0.9031 1.0
H H33 2 0.4290 0.1170 0.2390 1.0
H H34 2 0.4436 0.1396 0.6162 1.0
H H35 2 0.4597 0.8816 0.5306 1.0
H H36 2 0.4673 0.3393 0.3289 1.0
H H37 2 0.4731 0.9268 0.2685 1.0
H H38 2 0.4937 0.0080 0.0597 1.0
H H39 2 0.4944 0.4374 0.0347 1.0
C C40 2 0.0030 0.4341 0.7567 1.0
C C41 2 0.0110 0.4011 0.3375 1.0
C C42 2 0.0171 0.7028 0.7190 1.0
C C43 2 0.0232 0.8155 0.1148 1.0
C C44 2 0.0537 0.4571 0.2307 1.0
C C45 2 0.0539 0.7435 0.5868 1.0
C C46 2 0.0743 0.0134 0.8074 1.0
C C47 2 0.0815 0.3749 0.8480 1.0
C C48 2 0.0929 0.2859 0.4863 1.0
C C49 2 0.0980 0.6873 0.4872 1.0
C C50 2 0.1002 0.4909 0.7093 1.0
C C51 2 0.1352 0.8599 0.7200 1.0
C C52 2 0.1424 0.3474 0.3928 1.0
C C53 2 0.1797 0.8002 0.6283 1.0
C C54 2 0.2033 0.4978 0.2868 1.0
C C55 2 0.2341 0.6864 0.4458 1.0
C C56 2 0.2358 0.3767 0.8881 1.0
C C57 2 0.2531 0.4898 0.7465 1.0
C C58 2 0.3172 0.8007 0.5830 1.0
C C59 2 0.3207 0.3170 0.9773 1.0
C C60 2 0.3414 0.4329 0.8417 1.0
C C61 2 0.3502 0.6761 0.0498 1.0
C C62 2 0.3542 0.7404 0.4907 1.0
C C63 2 0.4244 0.1692 0.0717 1.0
C C64 2 0.4354 0.4731 0.9717 1.0
C C65 2 0.4379 0.8602 0.6177 1.0
C C66 2 0.4411 0.2762 0.9114 1.0
C C67 2 0.4539 0.8317 0.1489 1.0
C C68 2 0.4540 0.3915 0.7612 1.0
C C69 2 0.4680 0.7220 0.9840 1.0
O O70 2 0.0902 0.0363 0.9390 1.0
O O71 2 0.1393 0.9348 0.2798 1.0
O O72 2 0.1471 0.0388 0.7220 1.0
O O73 2 0.2151 0.8740 0.8349 1.0
O O74 2 0.2954 0.3035 0.0949 1.0
O O75 2 0.3080 0.1437 0.9993 1.0
O O76 2 0.3285 0.0586 0.3373 1.0
O O77 2 0.4004 0.0984 0.6129 1.0
O O78 2 0.4751 0.1499 0.2045 1.0
O O79 2 0.4836 0.7379 0.4536 1.0
]
|
[0.236,0.461,0.158,0.334,0.127,0.176,0.209,0.256,0.709,0.48,0.15,0.763,0.275,0.593,0.429,0.433,0.355,0.516,0.57,0.631,1.0,0.459,0.45,0.417,0.385,0.364,0.314,0.295,0.251,0.249,0.246,0.244,0.239,0.239,0.223,0.212,0.189,0.187,0.187,0.186]
|
COD
|
2226859
|
C72H98Sn2Te5
|
data_[Sn8Te20H392C288]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.3700]
_cell_length_b [11.2673]
_cell_length_c [26.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn2Te5(H49C36)2]
_chemical_formula_sum '[Sn8 Te20 H392 C288]'
_cell_volume [7263.4482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.0071 0.3074 0.6849 1.0
Te Te1 8 0.0021 0.4420 0.1746 0.5
Te Te2 8 0.0328 0.4563 0.1729 0.5
Te Te3 8 0.0455 0.3890 0.2699 0.5
Te Te4 8 0.0838 0.2612 0.7667 1.0
H H5 8 0.0229 0.1251 0.4798 1.0
H H6 8 0.0293 0.1431 0.2054 1.0
H H7 8 0.0338 0.0123 0.6485 1.0
H H8 8 0.0361 0.4570 0.9339 1.0
H H9 8 0.0460 0.1795 0.1213 1.0
H H10 8 0.0472 0.0244 0.2332 1.0
H H11 8 0.0569 0.4689 0.5188 1.0
H H12 8 0.0578 0.3485 0.4391 1.0
H H13 8 0.0589 0.3924 0.0150 1.0
H H14 8 0.0613 0.1849 0.9972 1.0
H H15 8 0.0734 0.0498 0.8795 1.0
H H16 8 0.0807 0.0916 0.0919 1.0
H H17 8 0.0914 0.1219 0.2257 1.0
H H18 8 0.0934 0.3987 0.3983 1.0
H H19 8 0.0987 0.1182 0.5403 1.0
H H20 8 0.1093 0.0129 0.9639 1.0
H H21 8 0.1099 0.1691 0.1360 1.0
H H22 8 0.1126 0.1015 0.4308 1.0
H H23 8 0.1139 0.4657 0.0211 1.0
H H24 8 0.1186 0.3614 0.5887 1.0
H H25 8 0.1208 0.3745 0.4535 1.0
H H26 8 0.1240 0.0845 0.3395 1.0
H H27 8 0.1358 0.0401 0.8168 1.0
H H28 8 0.1439 0.4783 0.6599 1.0
H H29 8 0.1608 0.2142 0.0525 1.0
H H30 8 0.1643 0.0287 0.2189 1.0
H H31 8 0.1650 0.4664 0.2643 1.0
H H32 8 0.1657 0.0253 0.4458 1.0
H H33 8 0.1692 0.4681 0.1133 1.0
H H34 8 0.1794 0.0184 0.3572 1.0
H H35 8 0.1798 0.4831 0.9359 1.0
H H36 8 0.1809 0.0034 0.0796 1.0
H H37 8 0.1863 0.3847 0.3100 1.0
H H38 8 0.1864 0.2658 0.5461 1.0
H H39 8 0.1951 0.4036 0.5441 1.0
H H40 8 0.1988 0.3298 0.2000 1.0
H H41 8 0.2066 0.4589 0.6540 1.0
H H42 8 0.2077 0.2119 0.0167 1.0
H H43 8 0.2077 0.4844 0.8077 1.0
H H44 8 0.2079 0.3097 0.0586 1.0
H H45 8 0.2098 0.1596 0.8864 1.0
H H46 8 0.2100 0.2434 0.2462 1.0
H H47 8 0.2237 0.1643 0.1216 1.0
H H48 8 0.2264 0.0020 0.5424 1.0
H H49 8 0.2316 0.2723 0.6767 1.0
H H50 8 0.2335 0.3261 0.5823 1.0
H H51 8 0.2414 0.0338 0.5996 1.0
H H52 8 0.2426 0.2272 0.7871 1.0
H H53 8 0.2483 0.0291 0.7619 1.0
C C54 8 0.0110 0.2261 0.6112 1.0
C C55 8 0.0197 0.1484 0.5128 1.0
C C56 8 0.0303 0.1865 0.9734 1.0
C C57 8 0.0358 0.2273 0.9250 1.0
C C58 8 0.0580 0.0847 0.2109 1.0
C C59 8 0.0615 0.1818 0.5981 1.0
C C60 8 0.0650 0.1454 0.5492 1.0
C C61 8 0.0677 0.0297 0.1614 1.0
C C62 8 0.0740 0.4741 0.9484 1.0
C C63 8 0.0761 0.4649 0.0063 1.0
C C64 8 0.0769 0.1262 0.1243 1.0
C C65 8 0.0878 0.4004 0.4335 1.0
C C66 8 0.0930 0.2650 0.9154 1.0
C C67 8 0.1112 0.1636 0.6365 1.0
C C68 8 0.1122 0.3795 0.9285 1.0
C C69 8 0.1134 0.0518 0.8889 1.0
C C70 8 0.1144 0.0604 0.6662 1.0
C C71 8 0.1265 0.0224 0.4368 1.0
C C72 8 0.1301 0.1802 0.8992 1.0
C C73 8 0.1407 0.0083 0.3467 1.0
C C74 8 0.1559 0.3523 0.6064 1.0
C C75 8 0.1559 0.2439 0.6399 1.0
C C76 8 0.1620 0.0399 0.6993 1.0
C C77 8 0.1675 0.4072 0.9266 1.0
C C78 8 0.1702 0.4659 0.6362 1.0
C C79 8 0.1853 0.2144 0.8975 1.0
C C80 8 0.1963 0.4467 0.2880 1.0
C C81 8 0.1966 0.3353 0.5658 1.0
C C82 8 0.1994 0.2283 0.0504 1.0
C C83 8 0.2022 0.2190 0.6740 1.0
C C84 8 0.2047 0.3260 0.9116 1.0
C C85 8 0.2062 0.1193 0.7038 1.0
C C86 8 0.2193 0.0164 0.0763 1.0
C C87 8 0.2257 0.3040 0.2269 1.0
C C88 8 0.2339 0.1469 0.0878 1.0
C C89 8 0.2427 0.4054 0.2600 1.0
]
|
[0.193,0.633,0.228,0.463,0.51,0.306,0.074,0.304,0.105,0.694,0.366,0.563,0.834,0.656,0.21,0.565,0.741,0.595,0.852,0.734,1.0,0.895,0.861,0.777,0.775,0.719,0.71,0.567,0.565,0.526,0.508,0.498,0.47,0.457,0.423,0.422,0.419,0.409,0.386,0.357]
|
COD
|
2012964
|
C19H30BrNO
|
data_[H60C38Br2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6977]
_cell_length_b [9.2191]
_cell_length_c [10.3008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H30C19BrNO]
_chemical_formula_sum '[H60 C38 Br2 N2 O2]'
_cell_volume [919.9678]
_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 0.0519 0.5881 0.8687 1.0
H H1 2 0.0571 0.8797 0.5004 1.0
H H2 2 0.0929 0.4664 0.2511 1.0
H H3 2 0.1222 0.0552 0.7022 1.0
H H4 2 0.1316 0.5375 0.6632 1.0
H H5 2 0.1448 0.3435 0.8071 1.0
H H6 2 0.1487 0.1507 0.9377 1.0
H H7 2 0.1687 0.8096 0.7759 1.0
H H8 2 0.1706 0.2180 0.0769 1.0
H H9 2 0.1799 0.3817 0.5221 1.0
H H10 2 0.1826 0.4449 0.0389 1.0
H H11 2 0.1888 0.1863 0.3781 1.0
H H12 2 0.1903 0.6961 0.0302 1.0
H H13 2 0.2345 0.0663 0.0461 1.0
H H14 2 0.2705 0.0945 0.4841 1.0
H H15 2 0.2720 0.7861 0.4606 1.0
H H16 2 0.2808 0.5886 0.7076 1.0
H H17 2 0.2904 0.5793 0.3347 1.0
H H18 2 0.3168 0.2065 0.7068 1.0
H H19 2 0.3179 0.6914 0.9415 1.0
H H20 2 0.3312 0.4950 0.0842 1.0
H H21 2 0.3385 0.2324 0.4251 1.0
H H22 2 0.3831 0.9011 0.2603 1.0
H H23 2 0.3858 0.1717 0.9080 1.0
H H24 2 0.4058 0.2415 0.0457 1.0
H H25 2 0.4246 0.4477 0.6066 1.0
H H26 2 0.4490 0.7583 0.2085 1.0
H H27 2 0.4656 0.9321 0.0488 1.0
H H28 2 0.4667 0.5431 0.8521 1.0
H H29 2 0.4716 0.2881 0.5793 1.0
C C30 2 0.0431 0.1028 0.6703 1.0
C C31 2 0.0548 0.2270 0.5962 1.0
C C32 2 0.0640 0.7955 0.4513 1.0
C C33 2 0.0859 0.5487 0.3026 1.0
C C34 2 0.1376 0.6347 0.8435 1.0
C C35 2 0.1929 0.7402 0.4268 1.0
C C36 2 0.1942 0.2839 0.5576 1.0
C C37 2 0.1976 0.5428 0.7367 1.0
C C38 2 0.2040 0.6165 0.3518 1.0
C C39 2 0.2122 0.1606 0.0115 1.0
C C40 2 0.2319 0.3891 0.7848 1.0
C C41 2 0.2334 0.6418 0.9622 1.0
C C42 2 0.2535 0.1907 0.4514 1.0
C C43 2 0.2667 0.4886 0.0097 1.0
C C44 2 0.3282 0.3873 0.9088 1.0
C C45 2 0.3428 0.2344 0.9701 1.0
C C46 2 0.4335 0.3514 0.6439 1.0
C C47 2 0.4692 0.8566 0.2370 1.0
C C48 2 0.4722 0.4412 0.8752 1.0
Br Br49 2 0.4107 0.9399 0.7104 1.0
N N50 2 0.2932 0.2967 0.6774 1.0
O O51 2 0.1029 0.7752 0.7937 1.0
]
|
[0.143,0.288,0.23,0.23,0.429,0.449,0.238,0.287,0.274,0.495,0.294,0.246,0.491,0.339,0.307,0.309,0.339,0.221,0.303,0.446,1.0,0.936,0.87,0.821,0.654,0.646,0.641,0.637,0.605,0.584,0.583,0.555,0.555,0.544,0.539,0.535,0.527,0.519,0.519,0.507]
|
COD
|
2103706
|
C16H28CoDN6O4
|
data_[Co8H464C128N48O32]
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_12_12_1]
_cell_length_a [11.4039]
_cell_length_b [11.7354]
_cell_length_c [30.7446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CoH58C16(N3O2)2]
_chemical_formula_sum '[Co8 H464 C128 N48 O32]'
_cell_volume [4114.5292]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1455 0.9867 0.1222 1.0
Co Co1 4 0.1510 0.0070 0.8504 1.0
H H2 4 0.0039 0.8219 0.1002 1.0
H H3 4 0.0091 0.4965 0.5711 1.0
H H4 4 0.0147 0.9489 0.3092 0.503
H H5 4 0.0203 0.9753 0.0317 1.0
H H6 4 0.0227 0.8031 0.9787 1.0
H H7 4 0.0258 0.8739 0.3436 0.497
H H8 4 0.0274 0.6451 0.3783 1.0
H H9 4 0.0277 0.6539 0.0572 1.0
H H10 4 0.0361 0.6401 0.8152 1.0
H H11 4 0.0366 0.6137 0.6352 1.0
H H12 4 0.0475 0.3606 0.2482 1.0
H H13 4 0.0575 0.6975 0.7613 1.0
H H14 4 0.0683 0.5157 0.7056 1.0
H H15 4 0.0691 0.3921 0.6007 1.0
H H16 4 0.0763 0.6215 0.8844 1.0
H H17 4 0.0800 0.4044 0.8249 1.0
H H18 4 0.0835 0.4765 0.4352 1.0
H H19 4 0.0859 0.9751 0.5253 1.0
H H20 4 0.0861 0.2998 0.0453 1.0
H H21 4 0.0907 0.8307 0.5292 1.0
H H22 4 0.0945 0.2095 0.5152 1.0
H H23 4 0.1010 0.9022 0.3774 0.497
H H24 4 0.1029 0.2126 0.1739 1.0
H H25 4 0.1044 0.7466 0.2479 1.0
H H26 4 0.1073 0.3721 0.9189 1.0
H H27 4 0.1074 0.6582 0.2062 1.0
H H28 4 0.1093 0.0072 0.7633 1.0
H H29 4 0.1114 0.2178 0.0015 1.0
H H30 4 0.1121 0.4028 0.6798 1.0
H H31 4 0.1122 0.1546 0.2162 1.0
H H32 4 0.1200 0.3488 0.7783 1.0
H H33 4 0.1236 0.9259 0.3767 0.503
H H34 4 0.1275 0.6603 0.0090 1.0
H H35 4 0.1331 0.4772 0.1250 1.0
H H36 4 0.1360 0.0138 0.2791 0.503
H H37 4 0.1373 0.4629 0.2790 1.0
H H38 4 0.1416 0.8304 0.3309 0.497
H H39 4 0.1429 0.3204 0.2865 1.0
H H40 4 0.1476 0.8691 0.4947 1.0
H H41 4 0.1480 0.8667 0.2984 0.503
H H42 4 0.1544 0.2744 0.4550 1.0
H H43 4 0.1547 0.6299 0.7895 1.0
H H44 4 0.1560 0.6835 0.9283 1.0
H H45 4 0.1635 0.1497 0.6222 1.0
H H46 4 0.1698 0.3772 0.4891 1.0
H H47 4 0.1848 0.7496 0.0749 1.0
H H48 4 0.1854 0.8479 0.0296 1.0
H H49 4 0.1858 0.0046 0.2964 0.497
H H50 4 0.1872 0.6063 0.5861 1.0
H H51 4 0.2047 0.6140 0.1306 1.0
H H52 4 0.2062 0.3136 0.9372 1.0
H H53 4 0.2071 0.9898 0.9339 1.0
H H54 4 0.2126 0.4764 0.1967 1.0
H H55 4 0.2130 0.6263 0.8814 1.0
H H56 4 0.2185 0.3824 0.8106 1.0
H H57 4 0.2204 0.7237 0.2236 1.0
H H58 4 0.2209 0.3092 0.0311 1.0
H H59 4 0.2236 0.2245 0.2137 1.0
H H60 4 0.2252 0.9737 0.6863 1.0
H H61 4 0.2301 0.4806 0.5590 1.0
H H62 4 0.2311 0.6046 0.6631 1.0
H H63 4 0.2469 0.3885 0.8966 1.0
C C64 4 0.0130 0.9031 0.1885 1.0
C C65 4 0.0319 0.2599 0.4985 1.0
C C66 4 0.0362 0.4254 0.4473 1.0
C C67 4 0.0618 0.7065 0.0300 1.0
C C68 4 0.0753 0.4777 0.5979 1.0
C C69 4 0.0859 0.3884 0.2803 1.0
C C70 4 0.0873 0.6900 0.7935 1.0
C C71 4 0.1002 0.9023 0.3438 0.497
C C72 4 0.1079 0.4925 0.6758 1.0
C C73 4 0.1081 0.3358 0.4714 1.0
C C74 4 0.1125 0.9535 0.3060 0.503
C C75 4 0.1181 0.8316 0.1871 1.0
C C76 4 0.1184 0.7889 0.8219 1.0
C C77 4 0.1191 0.1058 0.3581 0.503
C C78 4 0.1243 0.1089 0.3473 0.497
C C79 4 0.1257 0.9126 0.5237 1.0
C C80 4 0.1321 0.7976 0.0536 1.0
C C81 4 0.1381 0.7796 0.8689 1.0
C C82 4 0.1406 0.6684 0.8925 1.0
C C83 4 0.1412 0.3453 0.8086 1.0
C C84 4 0.1413 0.7366 0.2185 1.0
C C85 4 0.1473 0.2407 0.0276 1.0
C C86 4 0.1514 0.2345 0.8322 1.0
C C87 4 0.1572 0.1656 0.1944 1.0
C C88 4 0.1664 0.9968 0.3494 0.503
C C89 4 0.1710 0.2256 0.8790 1.0
C C90 4 0.1738 0.1442 0.0578 1.0
C C91 4 0.1759 0.8469 0.6466 1.0
C C92 4 0.1762 0.0009 0.3323 0.497
C C93 4 0.1874 0.3267 0.9081 1.0
C C94 4 0.2011 0.5186 0.5893 1.0
C C95 4 0.2181 0.5137 0.1266 1.0
C C96 4 0.2234 0.9300 0.5554 1.0
C C97 4 0.2320 0.0868 0.1668 1.0
C C98 4 0.2339 0.5314 0.6681 1.0
N N99 4 0.0133 0.9826 0.1591 1.0
N N100 4 0.0293 0.5259 0.6392 1.0
N N101 4 0.0569 0.8741 0.0804 1.0
N N102 4 0.0817 0.1888 0.3591 0.497
N N103 4 0.0820 0.1952 0.3635 0.503
N N104 4 0.1039 0.1160 0.0896 1.0
N N105 4 0.1058 0.7906 0.6305 1.0
N N106 4 0.1277 0.8921 0.8081 1.0
N N107 4 0.1437 0.1351 0.8135 1.0
N N108 4 0.1577 0.8778 0.8869 1.0
N N109 4 0.1744 0.1209 0.8926 1.0
N N110 4 0.1899 0.8605 0.1565 1.0
N N111 4 0.2236 0.0087 0.5848 1.0
O O112 4 0.0043 0.1769 0.0967 1.0
O O113 4 0.0773 0.5554 0.3449 1.0
O O114 4 0.1124 0.9164 0.7656 1.0
O O115 4 0.1288 0.1267 0.7703 1.0
O O116 4 0.1328 0.0810 0.5885 1.0
O O117 4 0.1827 0.8847 0.9299 1.0
O O118 4 0.1943 0.0964 0.9344 1.0
O O119 4 0.2066 0.1939 0.6510 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2227565
|
C20H20O5
|
data_[H80C80O20]
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 [7.7991]
_cell_length_b [7.2595]
_cell_length_c [29.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H80 C80 O20]'
_cell_volume [1638.7885]
_cell_formula_units_Z [20]
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 0.0124 0.5331 0.8017 1.0
H H1 4 0.0429 0.1443 0.9766 1.0
H H2 4 0.0562 0.1080 0.0689 1.0
H H3 4 0.0667 0.6276 0.2966 1.0
H H4 4 0.0813 0.5147 0.3424 1.0
H H5 4 0.0955 0.6387 0.8785 1.0
H H6 4 0.1425 0.1275 0.6808 1.0
H H7 4 0.1819 0.5085 0.2228 1.0
H H8 4 0.1856 0.0695 0.5441 1.0
H H9 4 0.2165 0.0061 0.0559 1.0
H H10 4 0.2408 0.6322 0.3343 1.0
H H11 4 0.2447 0.1362 0.0991 1.0
H H12 4 0.2863 0.5362 0.7023 1.0
H H13 4 0.3006 0.6530 0.7475 1.0
H H14 4 0.3464 0.0866 0.8881 1.0
H H15 4 0.3488 0.1672 0.5305 1.0
H H16 4 0.4052 0.0746 0.6050 1.0
H H17 4 0.4656 0.5496 0.7377 1.0
H H18 4 0.4910 0.6764 0.5402 1.0
H H19 4 0.4942 0.6143 0.8163 1.0
C C20 4 0.0191 0.6093 0.1187 1.0
C C21 4 0.0355 0.7411 0.5888 1.0
C C22 4 0.0524 0.2429 0.9572 1.0
C C23 4 0.0835 0.5404 0.8978 1.0
C C24 4 0.1050 0.0170 0.6937 1.0
C C25 4 0.1439 0.5568 0.3197 1.0
C C26 4 0.1551 0.1046 0.4736 1.0
C C27 4 0.1665 0.0493 0.0810 1.0
C C28 4 0.1698 0.5410 0.9445 1.0
C C29 4 0.2606 0.0723 0.5217 1.0
C C30 4 0.2871 0.6822 0.9697 1.0
C C31 4 0.3143 0.2175 0.8269 1.0
C C32 4 0.3407 0.5441 0.7345 1.0
C C33 4 0.3443 0.6132 0.0181 1.0
C C34 4 0.3603 0.1240 0.3046 1.0
C C35 4 0.3766 0.1925 0.8739 1.0
C C36 4 0.4516 0.7137 0.0506 1.0
C C37 4 0.4646 0.5082 0.8306 1.0
C C38 4 0.4742 0.5162 0.1220 1.0
C C39 4 0.4850 0.1748 0.4003 1.0
O O40 4 0.1094 0.6326 0.1629 1.0
O O41 4 0.1399 0.6025 0.6093 1.0
O O42 4 0.2075 0.0973 0.7985 1.0
O O43 4 0.2953 0.1143 0.2580 1.0
O O44 4 0.3281 0.6712 0.4541 1.0
]
|
[0.321,0.334,0.305,0.486,0.679,0.31,0.147,0.309,0.281,0.133,0.246,0.309,0.304,0.664,0.351,0.436,0.342,0.489,0.305,0.192,1.0,0.643,0.574,0.33,0.291,0.283,0.261,0.152,0.143,0.142,0.136,0.135,0.125,0.12,0.113,0.109,0.109,0.108,0.105,0.102]
|
COD
|
2020013
|
HoKS2
|
data_[K3Ho3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0098]
_cell_length_b [4.0098]
_cell_length_c [21.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KHoS2]
_chemical_formula_sum '[K3 Ho3 S6]'
_cell_volume [304.6377]
_cell_formula_units_Z [3]
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 3 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2343 1.0
]
|
[0.502,0.366,0.616,0.522,0.8,0.96,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2233264
|
C14H12ClNO2S
|
data_[H48C56S4N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6206]
_cell_length_b [8.8748]
_cell_length_c [19.0925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14SNClO2]
_chemical_formula_sum '[H48 C56 S4 N4 Cl4 O8]'
_cell_volume [1356.6081]
_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 0.0419 0.6809 0.7179 1.0
H H1 4 0.0647 0.6554 0.9693 1.0
H H2 4 0.1014 0.0898 0.8428 1.0
H H3 4 0.1279 0.5679 0.5895 1.0
H H4 4 0.1382 0.1799 0.7800 1.0
H H5 4 0.1472 0.1316 0.6468 1.0
H H6 4 0.3011 0.5498 0.0722 1.0
H H7 4 0.3275 0.1596 0.9933 1.0
H H8 4 0.3887 0.6292 0.4438 1.0
H H9 4 0.4148 0.0232 0.3622 1.0
H H10 4 0.4158 0.5832 0.6461 1.0
H H11 4 0.4343 0.1487 0.7057 1.0
C C12 4 0.0753 0.1793 0.8123 1.0
C C13 4 0.1077 0.1518 0.1114 1.0
C C14 4 0.1342 0.7307 0.9636 1.0
C C15 4 0.1894 0.0169 0.1123 1.0
C C16 4 0.2009 0.2226 0.6469 1.0
C C17 4 0.3155 0.7137 0.0017 1.0
C C18 4 0.3444 0.1804 0.4208 1.0
C C19 4 0.3613 0.0070 0.1466 1.0
C C20 4 0.3723 0.2325 0.6820 1.0
C C21 4 0.3756 0.6093 0.0595 1.0
C C22 4 0.4023 0.2165 0.9797 1.0
C C23 4 0.4282 0.6995 0.4825 1.0
C C24 4 0.4508 0.1324 0.1816 1.0
C C25 4 0.4545 0.0927 0.4013 1.0
S S26 4 0.1273 0.1616 0.3708 1.0
N N27 4 0.0689 0.6556 0.4233 1.0
Cl Cl28 4 0.3334 0.6206 0.2738 1.0
O O29 4 0.0448 0.1729 0.4233 1.0
O O30 4 0.0994 0.0290 0.3255 1.0
]
|
[0.238,0.503,0.283,0.229,0.427,0.21,0.2,0.508,0.33,0.307,0.307,0.222,0.347,0.311,0.292,0.44,0.602,0.279,0.271,0.53,1.0,0.474,0.435,0.434,0.392,0.378,0.326,0.297,0.295,0.284,0.277,0.26,0.243,0.211,0.199,0.193,0.187,0.184,0.151,0.135]
|
COD
|
2209343
|
C12H9Cl2NO2S
|
data_[H36C48S4N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4660]
_cell_length_b [9.8050]
_cell_length_c [15.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12SN(ClO)2]
_chemical_formula_sum '[H36 C48 S4 N4 Cl8 O8]'
_cell_volume [1316.9679]
_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 0.0089 0.7496 0.6231 1.0
H H1 4 0.0260 0.0610 0.1990 1.0
H H2 4 0.1065 0.6698 0.9984 1.0
H H3 4 0.2427 0.0955 0.3987 1.0
H H4 4 0.2513 0.6898 0.4152 1.0
H H5 4 0.2981 0.5428 0.1411 1.0
H H6 4 0.3586 0.1188 0.7407 1.0
H H7 4 0.3798 0.6737 0.7267 1.0
H H8 4 0.4938 0.6437 0.0672 1.0
C C9 4 0.0706 0.6931 0.5906 1.0
C C10 4 0.1044 0.5629 0.6176 1.0
C C11 4 0.1278 0.7411 0.5153 1.0
C C12 4 0.1957 0.0214 0.0685 1.0
C C13 4 0.2149 0.6582 0.4662 1.0
C C14 4 0.2487 0.5268 0.4927 1.0
C C15 4 0.2871 0.5437 0.8099 1.0
C C16 4 0.3228 0.0515 0.3708 1.0
C C17 4 0.4032 0.5197 0.1528 1.0
C C18 4 0.4047 0.6086 0.7677 1.0
C C19 4 0.4392 0.0756 0.7127 1.0
C C20 4 0.4803 0.0815 0.3903 1.0
S S21 4 0.0876 0.5830 0.7857 1.0
N N22 4 0.0407 0.5148 0.6941 1.0
Cl Cl23 4 0.2445 0.1827 0.1023 1.0
Cl Cl24 4 0.3564 0.0776 0.9283 1.0
O O25 4 0.0071 0.0155 0.6548 1.0
O O26 4 0.0774 0.7272 0.7748 1.0
]
|
[0.269,0.264,0.212,0.337,0.201,0.399,0.254,0.297,0.317,0.275,0.351,0.262,0.21,0.329,0.164,0.367,0.512,0.642,0.349,0.364,1.0,0.681,0.519,0.467,0.464,0.296,0.295,0.256,0.254,0.238,0.22,0.203,0.203,0.199,0.198,0.196,0.173,0.166,0.165,0.159]
|
COD
|
1552550
|
C14H11Cl2NO2
|
data_[H88C112N8Cl16O16]
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 [16.6119]
_cell_length_b [6.8395]
_cell_length_c [26.0364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N(ClO)2]
_chemical_formula_sum '[H88 C112 N8 Cl16 O16]'
_cell_volume [2538.3081]
_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 0.0325 0.1686 0.9958 1.0
H H1 4 0.0341 0.6535 0.9504 1.0
H H2 4 0.0734 0.1840 0.7982 1.0
H H3 4 0.1134 0.6369 0.7642 1.0
H H4 4 0.1221 0.6830 0.6846 1.0
H H5 4 0.1453 0.5937 0.5625 1.0
H H6 4 0.1548 0.6793 0.0795 1.0
H H7 4 0.1690 0.1526 0.9926 1.0
H H8 4 0.1867 0.6207 0.8697 1.0
H H9 4 0.2025 0.6595 0.6312 1.0
H H10 4 0.2319 0.1640 0.9279 1.0
H H11 4 0.2375 0.1860 0.3032 1.0
H H12 4 0.2943 0.0709 0.2372 1.0
H H13 4 0.3300 0.7061 0.4103 1.0
H H14 4 0.3343 0.5368 0.1431 1.0
H H15 4 0.3803 0.6644 0.2031 1.0
H H16 4 0.3950 0.0675 0.7068 1.0
H H17 4 0.4049 0.2170 0.4299 1.0
H H18 4 0.4095 0.6331 0.0910 1.0
H H19 4 0.4117 0.7158 0.0129 1.0
H H20 4 0.4283 0.0312 0.2316 1.0
H H21 4 0.4678 0.5782 0.3241 1.0
C C22 4 0.0185 0.1673 0.8492 1.0
C C23 4 0.0284 0.1681 0.9581 1.0
C C24 4 0.0366 0.6580 0.9148 1.0
C C25 4 0.0439 0.1814 0.6394 1.0
C C26 4 0.0444 0.1928 0.6947 1.0
C C27 4 0.0455 0.6643 0.8108 1.0
C C28 4 0.0531 0.6554 0.7591 1.0
C C29 4 0.0599 0.6770 0.5940 1.0
C C30 4 0.0631 0.6767 0.6484 1.0
C C31 4 0.1065 0.1583 0.9019 1.0
C C32 4 0.1100 0.1588 0.9563 1.0
C C33 4 0.1232 0.6406 0.9178 1.0
C C34 4 0.1281 0.6389 0.8671 1.0
C C35 4 0.1483 0.6887 0.5916 1.0
C C36 4 0.3543 0.0839 0.2723 1.0
C C37 4 0.3612 0.1270 0.3266 1.0
C C38 4 0.3854 0.6425 0.3594 1.0
C C39 4 0.3872 0.6907 0.4108 1.0
C C40 4 0.3888 0.5503 0.1836 1.0
C C41 4 0.4344 0.0599 0.2691 1.0
C C42 4 0.4381 0.1912 0.0322 1.0
C C43 4 0.4462 0.1351 0.0881 1.0
C C44 4 0.4502 0.1469 0.3775 1.0
C C45 4 0.4695 0.6133 0.3600 1.0
C C46 4 0.4697 0.6207 0.1262 1.0
C C47 4 0.4713 0.7294 0.0164 1.0
C C48 4 0.4737 0.7179 0.4647 1.0
C C49 4 0.4762 0.5767 0.1802 1.0
N N50 4 0.0188 0.1714 0.7951 1.0
N N51 4 0.4537 0.1982 0.4313 1.0
Cl Cl52 4 0.1509 0.1933 0.6430 1.0
Cl Cl53 4 0.2244 0.6124 0.9878 1.0
Cl Cl54 4 0.2801 0.6113 0.2923 1.0
Cl Cl55 4 0.3437 0.0934 0.0887 1.0
O O56 4 0.1188 0.2238 0.7453 1.0
O O57 4 0.1823 0.1500 0.8955 1.0
O O58 4 0.2863 0.1470 0.3338 1.0
O O59 4 0.3598 0.2150 0.9838 1.0
]
|
[0.187,0.214,0.119,0.214,0.595,0.303,0.504,0.768,0.24,0.303,0.377,0.54,0.196,0.554,0.264,0.777,0.781,0.951,0.314,0.25,1.0,0.583,0.381,0.344,0.285,0.281,0.21,0.197,0.183,0.168,0.149,0.134,0.132,0.131,0.129,0.125,0.123,0.121,0.114,0.113]
|
COD
|
2214549
|
C13H15BrINO
|
data_[H60C52I4Br4N4O4]
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
I 2.6600 1.4000 1.2733
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 [9.0116]
_cell_length_b [11.8073]
_cell_length_c [13.6970]
_cell_angle_alpha [86.4300]
_cell_angle_beta [85.3950]
_cell_angle_gamma [78.8490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C13IBrNO]
_chemical_formula_sum '[H60 C52 I4 Br4 N4 O4]'
_cell_volume [1423.6383]
_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 0.0234 0.6490 0.8959 0.41
H H1 2 0.0338 0.5683 0.1945 1.0
H H2 2 0.0714 0.1913 0.9087 1.0
H H3 2 0.0826 0.3734 0.3837 1.0
H H4 2 0.0935 0.5926 0.7434 1.0
H H5 2 0.0990 0.2976 0.5977 1.0
H H6 2 0.1112 0.0190 0.0589 0.54
H H7 2 0.1194 0.5231 0.9205 0.59
H H8 2 0.1344 0.5323 0.9299 0.41
H H9 2 0.1392 0.3151 0.9975 0.54
H H10 2 0.1417 0.1915 0.1317 0.54
H H11 2 0.1692 0.8129 0.8333 1.0
H H12 2 0.1741 0.7184 0.9836 1.0
H H13 2 0.1754 0.0026 0.9092 1.0
H H14 2 0.1942 0.1892 0.3296 1.0
H H15 2 0.2339 0.9187 0.5255 1.0
H H16 2 0.2418 0.5042 0.7779 1.0
H H17 2 0.2436 0.8034 0.4679 1.0
H H18 2 0.2464 0.3335 0.6350 1.0
H H19 2 0.2503 0.2027 0.6090 1.0
H H20 2 0.2906 0.9744 0.0663 0.54
H H21 2 0.2997 0.4923 0.8930 0.59
H H22 2 0.3175 0.2706 0.9723 0.54
H H23 2 0.3203 0.6232 0.9497 1.0
H H24 2 0.3238 0.1593 0.1138 0.54
H H25 2 0.3310 0.8394 0.2462 1.0
H H26 2 0.3431 0.0246 0.9207 1.0
H H27 2 0.3478 0.7803 0.8481 1.0
H H28 2 0.3875 0.6361 0.7443 1.0
H H29 2 0.3906 0.8602 0.4702 1.0
H H30 2 0.4463 0.6592 0.1868 1.0
H H31 2 0.4959 0.4227 0.4491 1.0
H H32 2 0.1544 0.0482 0.0922 0.46
H H33 2 0.2277 0.1910 0.1152 0.46
H H34 2 0.2660 0.2977 0.9910 0.46
H H35 2 0.3286 0.9835 0.0759 0.46
H H36 2 0.3995 0.1296 0.0888 0.46
H H37 2 0.4016 0.2030 0.9448 0.46
C C38 2 0.0248 0.7314 0.2387 1.0
C C39 2 0.0937 0.6240 0.2046 1.0
C C40 2 0.1153 0.8113 0.2547 1.0
C C41 2 0.1300 0.6064 0.8911 0.41
C C42 2 0.1814 0.5833 0.7841 1.0
C C43 2 0.1845 0.1777 0.9081 1.0
C C44 2 0.1871 0.2720 0.6365 1.0
C C45 2 0.1887 0.3460 0.3858 1.0
C C46 2 0.2069 0.5519 0.8864 0.59
C C47 2 0.2130 0.0374 0.0402 0.54
C C48 2 0.2193 0.2456 0.9882 0.54
C C49 2 0.2257 0.6726 0.9282 1.0
C C50 2 0.2270 0.1645 0.0832 0.54
C C51 2 0.2297 0.7437 0.6613 1.0
C C52 2 0.2345 0.0507 0.9410 1.0
C C53 2 0.2398 0.2074 0.8048 1.0
C C54 2 0.2494 0.5980 0.1854 1.0
C C55 2 0.2520 0.0505 0.0543 0.46
C C56 2 0.2554 0.2366 0.3541 1.0
C C57 2 0.2559 0.7481 0.8410 1.0
C C58 2 0.2706 0.7843 0.2354 1.0
C C59 2 0.2785 0.6743 0.7537 1.0
C C60 2 0.2814 0.4141 0.4205 1.0
C C61 2 0.2960 0.1467 0.0650 0.46
C C62 2 0.2980 0.2148 0.9772 0.46
C C63 2 0.2986 0.8452 0.5078 1.0
C C64 2 0.3396 0.6774 0.2003 1.0
C C65 2 0.4091 0.1964 0.3579 1.0
C C66 2 0.4349 0.3751 0.4247 1.0
C C67 2 0.4991 0.7344 0.6070 1.0
I I68 2 0.0173 0.9742 0.3061 1.0
I I69 2 0.4947 0.9666 0.6923 1.0
Br Br70 2 0.1946 0.5626 0.4666 1.0
Br Br71 2 0.3387 0.4513 0.1378 1.0
N N72 2 0.1356 0.2453 0.7384 1.0
N N73 2 0.3404 0.7751 0.5973 1.0
O O74 2 0.0958 0.7744 0.6453 1.0
O O75 2 0.3760 0.1954 0.7807 1.0
]
|
[0.663,0.482,0.48,0.62,0.459,0.448,0.572,0.397,0.449,0.361,0.556,0.344,0.63,0.563,0.52,0.952,0.455,0.761,0.307,0.596,1.0,0.889,0.879,0.818,0.797,0.784,0.779,0.746,0.718,0.689,0.655,0.653,0.651,0.647,0.639,0.62,0.606,0.603,0.596,0.588]
|
COD
|
2225936
|
C17H14BrFO2S
|
data_[H28C34S2Br2O4F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3446]
_cell_length_b [10.6107]
_cell_length_c [11.3132]
_cell_angle_alpha [111.5550]
_cell_angle_beta [94.6430]
_cell_angle_gamma [108.9000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C17SBrO2F]
_chemical_formula_sum '[H28 C34 S2 Br2 O4 F2]'
_cell_volume [755.4898]
_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 0.1451 0.4580 0.8568 1.0
H H1 2 0.1575 0.1420 0.3375 1.0
H H2 2 0.1662 0.0333 0.1181 1.0
H H3 2 0.2152 0.1168 0.7010 1.0
H H4 2 0.2651 0.5301 0.3121 1.0
H H5 2 0.2831 0.8545 0.6129 1.0
H H6 2 0.2851 0.4224 0.0945 1.0
H H7 2 0.3218 0.8909 0.9329 1.0
H H8 2 0.3245 0.2902 0.7471 1.0
H H9 2 0.3523 0.0730 0.5152 1.0
H H10 2 0.3548 0.9744 0.7611 1.0
H H11 2 0.4571 0.2456 0.5575 1.0
H H12 2 0.4736 0.8279 0.3561 1.0
H H13 2 0.4936 0.0888 0.3096 1.0
C C14 2 0.1662 0.3755 0.5828 1.0
C C15 2 0.1825 0.1992 0.2884 1.0
C C16 2 0.1867 0.5343 0.8281 1.0
C C17 2 0.1893 0.1346 0.1589 1.0
C C18 2 0.2030 0.5059 0.6996 1.0
C C19 2 0.2100 0.4199 0.4853 1.0
C C20 2 0.2121 0.3482 0.3481 1.0
C C21 2 0.2301 0.2198 0.0909 1.0
C C22 2 0.2345 0.6795 0.9115 1.0
C C23 2 0.2479 0.4298 0.2737 1.0
C C24 2 0.2587 0.3664 0.1446 1.0
C C25 2 0.2622 0.1950 0.6699 1.0
C C26 2 0.2652 0.6213 0.6627 1.0
C C27 2 0.2930 0.7935 0.8716 1.0
C C28 2 0.3099 0.7675 0.7443 1.0
C C29 2 0.3686 0.8872 0.6982 1.0
C C30 2 0.4128 0.1691 0.5895 1.0
S S31 2 0.0555 0.1954 0.5720 1.0
Br Br32 2 0.2078 0.7262 0.0866 1.0
O O33 2 0.1017 0.8033 0.3522 1.0
O O34 2 0.2721 0.5707 0.5332 1.0
F F35 2 0.2422 0.1577 0.9645 1.0
]
|
[0.292,0.298,0.571,0.216,0.294,0.351,0.329,0.298,0.213,0.473,0.348,0.511,0.166,0.456,0.347,0.86,0.514,0.463,0.477,0.516,1.0,0.828,0.595,0.533,0.523,0.475,0.458,0.417,0.357,0.32,0.31,0.29,0.28,0.258,0.254,0.25,0.248,0.244,0.234,0.23]
|
COD
|
2211915
|
C12H9ClN2O4Zn
|
data_[Zn4H36C48N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [13.0493]
_cell_length_b [7.7050]
_cell_length_c [12.9115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH9C12N2ClO4]
_chemical_formula_sum '[Zn4 H36 C48 N8 Cl4 O16]'
_cell_volume [1289.9957]
_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 8 0.0470 0.4351 0.8172 0.5
H H1 8 0.0699 0.1079 0.4372 1.0
H H2 8 0.1183 0.4500 0.8907 0.5
H H3 8 0.1551 0.3674 0.0592 1.0
H H4 8 0.1858 0.0591 0.8525 1.0
H H5 8 0.2238 0.3900 0.3056 1.0
C C6 8 0.0942 0.2417 0.6318 1.0
C C7 8 0.1349 0.0754 0.4726 1.0
C C8 8 0.1626 0.1260 0.5757 1.0
C C9 8 0.2029 0.4328 0.0248 1.0
C C10 8 0.2034 0.0228 0.9225 1.0
C C11 8 0.2430 0.4240 0.3758 1.0
N N12 8 0.1779 0.4814 0.9241 1.0
Cl Cl13 4 0.0000 0.3100 0.2500 1.0
O O14 8 0.0120 0.2917 0.5829 1.0
O O15 8 0.1264 0.2806 0.7247 1.0
]
|
[0.345,0.862,0.548,0.3,0.53,0.983,0.84,0.536,0.329,0.347,0.152,0.305,0.162,0.683,0.989,0.566,0.745,0.449,0.599,0.329,1.0,0.864,0.772,0.583,0.487,0.437,0.406,0.383,0.369,0.35,0.315,0.312,0.289,0.282,0.279,0.263,0.207,0.205,0.202,0.193]
|
COD
|
2223841
|
C25H19NO
|
data_[H38C50N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3260]
_cell_length_b [10.1980]
_cell_length_c [10.8780]
_cell_angle_alpha [64.4100]
_cell_angle_beta [79.0370]
_cell_angle_gamma [86.2990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C25NO]
_chemical_formula_sum '[H38 C50 N2 O2]'
_cell_volume [915.8765]
_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 0.0832 0.8896 0.6875 1.0
H H1 2 0.0978 0.4427 0.6204 1.0
H H2 2 0.1131 0.5828 0.7328 1.0
H H3 2 0.1462 0.3476 0.2813 1.0
H H4 2 0.1499 0.4762 0.9621 1.0
H H5 2 0.1500 0.7324 0.0328 1.0
H H6 2 0.1595 0.0133 0.3979 1.0
H H7 2 0.1773 0.6400 0.3566 1.0
H H8 2 0.1788 0.2320 0.0707 1.0
H H9 2 0.1995 0.9899 0.0677 1.0
H H10 2 0.2538 0.9160 0.6450 1.0
H H11 2 0.3153 0.7714 0.9625 1.0
H H12 2 0.3490 0.4425 0.1142 1.0
H H13 2 0.3896 0.2365 0.5734 1.0
H H14 2 0.3902 0.0784 0.2633 1.0
H H15 2 0.4072 0.6737 0.5936 1.0
H H16 2 0.4112 0.7056 0.2268 1.0
H H17 2 0.4237 0.5687 0.8240 1.0
H H18 2 0.4855 0.0758 0.8199 1.0
C C19 2 0.1141 0.2222 0.5537 1.0
C C20 2 0.1162 0.3989 0.7104 1.0
C C21 2 0.1235 0.4827 0.7779 1.0
C C22 2 0.1319 0.1578 0.7038 1.0
C C23 2 0.1356 0.2470 0.7731 1.0
C C24 2 0.1432 0.8208 0.3898 1.0
C C25 2 0.1467 0.4190 0.9153 1.0
C C26 2 0.1585 0.0116 0.7703 1.0
C C27 2 0.1621 0.1824 0.9125 1.0
C C28 2 0.1645 0.2734 0.9793 1.0
C C29 2 0.1712 0.8959 0.7202 1.0
C C30 2 0.1846 0.0328 0.9765 1.0
C C31 2 0.1851 0.9494 0.9077 1.0
C C32 2 0.2089 0.9514 0.3625 1.0
C C33 2 0.2152 0.7922 0.9480 1.0
C C34 2 0.2194 0.7281 0.3388 1.0
C C35 2 0.2363 0.3438 0.3073 1.0
C C36 2 0.2449 0.2815 0.4463 1.0
C C37 2 0.3477 0.9900 0.2828 1.0
C C38 2 0.3576 0.3999 0.2072 1.0
C C39 2 0.3594 0.7678 0.2606 1.0
C C40 2 0.3807 0.2772 0.4806 1.0
C C41 2 0.4213 0.8982 0.2331 1.0
C C42 2 0.4933 0.3938 0.2436 1.0
C C43 2 0.4976 0.6682 0.6196 1.0
N N44 2 0.0090 0.7739 0.4849 1.0
O O45 2 0.1914 0.7641 0.8365 1.0
]
|
[0.213,0.255,0.325,0.221,0.344,0.194,0.318,0.215,0.224,0.238,0.107,0.275,0.53,0.269,0.204,0.214,0.392,0.521,0.359,0.414,1.0,1.0,0.742,0.612,0.535,0.494,0.363,0.34,0.288,0.257,0.235,0.232,0.221,0.184,0.172,0.164,0.16,0.159,0.146,0.128]
|
COD
|
2108337
|
C22H20B2N2O4
|
data_[B16H160C176N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.7147]
_cell_length_b [34.2820]
_cell_length_c [10.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BH10C11NO2]
_chemical_formula_sum '[B16 H160 C176 N16 O32]'
_cell_volume [4003.8146]
_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
[
B B0 2 0.0541 0.8477 0.4822 1.0
B B1 2 0.0550 0.4035 0.5899 1.0
B B2 2 0.1004 0.0997 0.1241 1.0
B B3 2 0.1671 0.1553 0.2376 1.0
B B4 2 0.2925 0.3442 0.8043 1.0
B B5 2 0.3498 0.3993 0.9228 1.0
B B6 2 0.4118 0.0954 0.4464 1.0
B B7 2 0.4913 0.6518 0.4690 1.0
H H8 2 0.0003 0.4794 0.4567 1.0
H H9 2 0.0039 0.9723 0.2595 1.0
H H10 2 0.0088 0.8004 0.1509 1.0
H H11 2 0.0103 0.2651 0.9654 1.0
H H12 2 0.0119 0.5918 0.2393 1.0
H H13 2 0.0144 0.5005 0.1790 1.0
H H14 2 0.0178 0.2290 0.1976 1.0
H H15 2 0.0215 0.3782 0.0015 1.0
H H16 2 0.0276 0.7042 0.4082 1.0
H H17 2 0.0348 0.0477 0.5706 1.0
H H18 2 0.0410 0.6408 0.2785 1.0
H H19 2 0.0958 0.5551 0.0555 1.0
H H20 2 0.0962 0.2001 0.9120 1.0
H H21 2 0.0965 0.8635 0.1072 1.0
H H22 2 0.1007 0.3762 0.3046 1.0
H H23 2 0.1035 0.4346 0.1644 1.0
H H24 2 0.1098 0.6270 0.7120 1.0
H H25 2 0.1099 0.2231 0.4369 1.0
H H26 2 0.1228 0.3020 0.9528 1.0
H H27 2 0.1285 0.6132 0.0419 1.0
H H28 2 0.1320 0.6036 0.3493 1.0
H H29 2 0.1347 0.8756 0.9573 1.0
H H30 2 0.1521 0.0690 0.4860 1.0
H H31 2 0.1566 0.9857 0.7157 1.0
H H32 2 0.1570 0.3367 0.6810 1.0
H H33 2 0.1702 0.7336 0.9427 1.0
H H34 2 0.1709 0.2544 0.7873 1.0
H H35 2 0.1745 0.9559 0.1403 1.0
H H36 2 0.1745 0.0640 0.6461 1.0
H H37 2 0.1770 0.4128 0.7330 1.0
H H38 2 0.1879 0.6873 0.2646 1.0
H H39 2 0.1893 0.1339 0.8907 1.0
H H40 2 0.1907 0.4903 0.5886 1.0
H H41 2 0.2159 0.7639 0.7495 1.0
H H42 2 0.2239 0.6964 0.6724 1.0
H H43 2 0.2333 0.8627 0.6982 1.0
H H44 2 0.2443 0.6758 0.0616 1.0
H H45 2 0.2510 0.9586 0.4530 1.0
H H46 2 0.2517 0.4320 0.4020 1.0
H H47 2 0.2616 0.3641 0.1569 1.0
H H48 2 0.2648 0.5429 0.9168 1.0
H H49 2 0.2740 0.2431 0.2596 1.0
H H50 2 0.2753 0.6124 0.5704 1.0
H H51 2 0.2757 0.9275 0.7917 1.0
H H52 2 0.2802 0.8897 0.3850 1.0
H H53 2 0.2930 0.0883 0.3050 1.0
H H54 2 0.3034 0.8270 0.8807 1.0
H H55 2 0.3070 0.1635 0.3620 1.0
H H56 2 0.3119 0.5744 0.1312 1.0
H H57 2 0.3148 0.5434 0.5082 1.0
H H58 2 0.3163 0.8053 0.2695 1.0
H H59 2 0.3295 0.0601 0.8756 1.0
H H60 2 0.3319 0.9406 0.9936 1.0
H H61 2 0.3351 0.7377 0.1962 1.0
H H62 2 0.3356 0.4760 0.3962 1.0
H H63 2 0.3384 0.2754 0.6129 1.0
H H64 2 0.3412 0.6386 0.2351 1.0
H H65 2 0.3448 0.1214 0.7391 1.0
H H66 2 0.3510 0.2967 0.1347 1.0
H H67 2 0.3563 0.1924 0.1440 1.0
H H68 2 0.3655 0.7691 0.0060 1.0
H H69 2 0.3691 0.4427 0.5160 1.0
H H70 2 0.3708 0.8127 0.6888 1.0
H H71 2 0.3718 0.0114 0.3635 1.0
H H72 2 0.3849 0.2315 0.0450 1.0
H H73 2 0.4107 0.9927 0.8596 1.0
H H74 2 0.4166 0.5157 0.2191 1.0
H H75 2 0.4169 0.3764 0.4575 1.0
H H76 2 0.4182 0.1284 0.0767 1.0
H H77 2 0.4308 0.8876 0.8996 1.0
H H78 2 0.4308 0.8846 0.5892 1.0
H H79 2 0.4355 0.6400 0.8513 1.0
H H80 2 0.4356 0.8743 0.2337 1.0
H H81 2 0.4418 0.5276 0.7956 1.0
H H82 2 0.4451 0.6232 0.0038 1.0
H H83 2 0.4510 0.2714 0.8467 1.0
H H84 2 0.4518 0.0202 0.5877 1.0
H H85 2 0.4536 0.3662 0.3057 1.0
H H86 2 0.4661 0.2941 0.4490 1.0
H H87 2 0.4923 0.2208 0.1680 1.0
C C88 2 0.0020 0.5037 0.7506 1.0
C C89 2 0.0074 0.2752 0.4903 1.0
C C90 2 0.0106 0.1355 0.0898 1.0
C C91 2 0.0142 0.7037 0.8546 1.0
C C92 2 0.0246 0.2952 0.9426 1.0
C C93 2 0.0297 0.9174 0.5203 1.0
C C94 2 0.0399 0.6114 0.3128 1.0
C C95 2 0.0458 0.8207 0.9732 1.0
C C96 2 0.0503 0.1085 0.5883 1.0
C C97 2 0.0512 0.1685 0.1575 1.0
C C98 2 0.0517 0.9540 0.5763 1.0
C C99 2 0.0590 0.5663 0.7320 1.0
C C100 2 0.0653 0.8625 0.0118 1.0
C C101 2 0.0687 0.0266 0.1785 1.0
C C102 2 0.0810 0.7648 0.4200 1.0
C C103 2 0.0889 0.4952 0.1181 1.0
C C104 2 0.0908 0.7264 0.3778 1.0
C C105 2 0.0912 0.2540 0.4270 1.0
C C106 2 0.0959 0.8842 0.5650 1.0
C C107 2 0.0961 0.6383 0.9892 1.0
C C108 2 0.0976 0.3158 0.3645 1.0
C C109 2 0.1068 0.0697 0.5716 1.0
C C110 2 0.1199 0.7063 0.9334 1.0
C C111 2 0.1283 0.5972 0.6856 1.0
C C112 2 0.1346 0.5261 0.0481 1.0
C C113 2 0.1384 0.4581 0.1095 1.0
C C114 2 0.1390 0.3473 0.2941 1.0
C C115 2 0.1393 0.9576 0.6732 1.0
C C116 2 0.1614 0.6738 0.0005 1.0
C C117 2 0.1625 0.7937 0.3802 1.0
C C118 2 0.1632 0.0168 0.0948 1.0
C C119 2 0.1678 0.1952 0.8474 1.0
C C120 2 0.1735 0.5202 0.6154 1.0
C C121 2 0.1810 0.7169 0.2976 1.0
C C122 2 0.1830 0.8881 0.6630 1.0
C C123 2 0.2061 0.9246 0.7165 1.0
C C124 2 0.2069 0.0464 0.0187 1.0
C C125 2 0.2091 0.2254 0.7779 1.0
C C126 2 0.2091 0.9788 0.0830 1.0
C C127 2 0.2198 0.1575 0.8340 1.0
C C128 2 0.2201 0.5890 0.6061 1.0
C C129 2 0.2288 0.3404 0.2122 1.0
C C130 2 0.2290 0.5191 0.9701 1.0
C C131 2 0.2342 0.4510 0.0295 1.0
C C132 2 0.2366 0.2722 0.2686 1.0
C C133 2 0.2425 0.5498 0.5708 1.0
C C134 2 0.2527 0.7833 0.3002 1.0
C C135 2 0.2636 0.7453 0.2584 1.0
C C136 2 0.2790 0.4817 0.9593 1.0
C C137 2 0.2795 0.3021 0.1990 1.0
C C138 2 0.2876 0.7556 0.6884 1.0
C C139 2 0.2919 0.7176 0.6449 1.0
C C140 2 0.2957 0.0374 0.9343 1.0
C C141 2 0.2970 0.9701 0.0004 1.0
C C142 2 0.3078 0.1505 0.7507 1.0
C C143 2 0.3184 0.9519 0.3856 1.0
C C144 2 0.3357 0.9128 0.3476 1.0
C C145 2 0.3414 0.9994 0.9249 1.0
C C146 2 0.3415 0.4456 0.4201 1.0
C C147 2 0.3494 0.1819 0.6803 1.0
C C148 2 0.3565 0.2444 0.6213 1.0
C C149 2 0.3694 0.5766 0.2157 1.0
C C150 2 0.3747 0.7832 0.6542 1.0
C C151 2 0.3781 0.4737 0.8776 1.0
C C152 2 0.3840 0.7066 0.5658 1.0
C C153 2 0.3847 0.8282 0.9441 1.0
C C154 2 0.3848 0.6127 0.2750 1.0
C C155 2 0.3868 0.9813 0.3372 1.0
C C156 2 0.4058 0.3313 0.8893 1.0
C C157 2 0.4198 0.7957 0.0155 1.0
C C158 2 0.4225 0.9040 0.2638 1.0
C C159 2 0.4276 0.2084 0.0996 1.0
C C160 2 0.4282 0.5435 0.2655 1.0
C C161 2 0.4357 0.4262 0.3456 1.0
C C162 2 0.4406 0.2236 0.5599 1.0
C C163 2 0.4410 0.3644 0.9615 1.0
C C164 2 0.4477 0.4962 0.8045 1.0
C C165 2 0.4555 0.6153 0.3841 1.0
C C166 2 0.4562 0.8625 0.9557 1.0
C C167 2 0.4655 0.7727 0.5762 1.0
C C168 2 0.4712 0.7348 0.5289 1.0
C C169 2 0.4713 0.3855 0.3825 1.0
C C170 2 0.4767 0.2969 0.9014 1.0
C C171 2 0.4849 0.0820 0.5654 1.0
C C172 2 0.4907 0.6404 0.9368 1.0
C C173 2 0.4943 0.9348 0.2179 1.0
C C174 2 0.4960 0.1815 0.0185 1.0
C C175 2 0.4983 0.0459 0.6256 1.0
N N176 2 0.0112 0.3136 0.4504 1.0
N N177 2 0.0335 0.0653 0.1899 1.0
N N178 2 0.0826 0.5284 0.6940 1.0
N N179 2 0.1474 0.2792 0.3486 1.0
N N180 2 0.2985 0.2185 0.6967 1.0
N N181 2 0.4157 0.4353 0.8638 1.0
N N182 2 0.4350 0.1849 0.5950 1.0
N N183 2 0.4739 0.9724 0.2555 1.0
O O184 2 0.0409 0.3640 0.6088 1.0
O O185 2 0.0758 0.1359 0.5263 1.0
O O186 2 0.0843 0.8077 0.8798 1.0
O O187 2 0.1348 0.4256 0.6617 1.0
O O188 2 0.1602 0.8306 0.4223 1.0
O O189 2 0.1603 0.0828 0.0201 1.0
O O190 2 0.1942 0.1167 0.2151 1.0
O O191 2 0.2297 0.3225 0.7176 1.0
O O192 2 0.2392 0.1777 0.3171 1.0
O O193 2 0.2625 0.3823 0.8265 1.0
O O194 2 0.2815 0.4148 0.0249 1.0
O O195 2 0.3447 0.0729 0.3643 1.0
O O196 2 0.3829 0.6704 0.5207 1.0
O O197 2 0.4237 0.1352 0.4307 1.0
O O198 2 0.4642 0.6922 0.0773 1.0
O O199 2 0.4803 0.4424 0.2607 1.0
]
|
[0.258,0.272,0.193,0.218,0.227,0.558,0.558,0.253,0.267,0.558,0.527,0.203,0.425,0.406,0.2,0.209,0.43,0.346,0.329,0.411,1.0,1.0,0.205,0.13,0.128,0.128,0.127,0.124,0.123,0.117,0.116,0.103,0.094,0.093,0.092,0.091,0.091,0.089,0.089,0.087]
|
COD
|
2217889
|
C17H22N4O7S2
|
data_[H88C68S8N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [24.9902]
_cell_length_b [5.7475]
_cell_length_c [15.1930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H22C17S2N4O7]
_chemical_formula_sum '[H88 C68 S8 N16 O28]'
_cell_volume [1971.0027]
_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 0.0201 0.0786 0.1072 1.0
H H1 4 0.0258 0.8462 0.5825 1.0
H H2 4 0.0278 0.6998 0.3288 1.0
H H3 4 0.0296 0.4626 0.5253 1.0
H H4 4 0.0311 0.4650 0.0196 1.0
H H5 4 0.0368 0.3455 0.8678 1.0
H H6 4 0.0513 0.7554 0.2002 1.0
H H7 4 0.0594 0.0691 0.6089 1.0
H H8 4 0.0620 0.3089 0.7408 1.0
H H9 4 0.1241 0.5601 0.9031 1.0
H H10 4 0.1270 0.1182 0.4460 1.0
H H11 4 0.1445 0.0438 0.3094 1.0
H H12 4 0.1493 0.6414 0.7764 1.0
H H13 4 0.1636 0.3664 0.1725 1.0
H H14 4 0.1700 0.9560 0.6889 1.0
H H15 4 0.1885 0.1805 0.0239 1.0
H H16 4 0.1916 0.1527 0.2125 1.0
H H17 4 0.2037 0.1634 0.7370 1.0
H H18 4 0.2048 0.7443 0.4752 1.0
H H19 4 0.2148 0.2612 0.8983 1.0
H H20 4 0.2226 0.6707 0.3390 1.0
H H21 4 0.2309 0.3528 0.2365 1.0
C C22 4 0.0142 0.8311 0.2897 1.0
C C23 4 0.0213 0.9979 0.6908 1.0
C C24 4 0.0240 0.2162 0.8273 1.0
C C25 4 0.0283 0.8652 0.2130 1.0
C C26 4 0.0394 0.1940 0.7519 1.0
C C27 4 0.1415 0.7020 0.9013 1.0
C C28 4 0.1456 0.2288 0.4241 1.0
C C29 4 0.1524 0.8645 0.9750 1.0
C C30 4 0.1562 0.1843 0.3426 1.0
C C31 4 0.1566 0.7509 0.8253 1.0
C C32 4 0.1633 0.4400 0.4720 1.0
C C33 4 0.1802 0.0733 0.9738 1.0
C C34 4 0.1825 0.9633 0.8219 1.0
C C35 4 0.1842 0.3516 0.3116 1.0
C C36 4 0.1925 0.6049 0.4414 1.0
C C37 4 0.1957 0.1223 0.8982 1.0
C C38 4 0.2032 0.5617 0.3601 1.0
S S39 4 0.1323 0.8067 0.0709 1.0
S S40 4 0.1506 0.5069 0.5755 1.0
N N41 4 0.0094 0.0548 0.1557 1.0
N N42 4 0.0374 0.9675 0.6190 1.0
N N43 4 0.1941 0.3065 0.2248 1.0
N N44 4 0.1979 0.0120 0.7452 1.0
O O45 4 0.0850 0.9675 0.0602 1.0
O O46 4 0.1065 0.3372 0.5745 1.0
O O47 4 0.1134 0.5621 0.0602 1.0
O O48 4 0.1283 0.7447 0.5606 1.0
O O49 4 0.1855 0.8430 0.1614 1.0
O O50 4 0.2070 0.4811 0.6604 1.0
O O51 2 0.0000 0.3753 0.0000 1.0
O O52 2 0.0000 0.5580 0.5000 1.0
]
|
[0.782,0.594,0.846,0.438,0.943,0.24,0.4,0.531,0.988,0.593,0.966,0.601,0.245,0.779,0.576,0.948,0.746,0.746,0.903,0.723,1.0,0.674,0.56,0.458,0.452,0.381,0.329,0.309,0.264,0.257,0.255,0.244,0.239,0.237,0.219,0.203,0.201,0.201,0.188,0.184]
|
COD
|
2019644
|
C30H46O2
|
data_[H184C120O8]
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 [10.3987]
_cell_length_b [13.8559]
_cell_length_c [17.1632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H23C15O]
_chemical_formula_sum '[H184 C120 O8]'
_cell_volume [2472.9313]
_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 0.0006 0.7664 0.2907 1.0
H H1 4 0.0069 0.5762 0.0076 1.0
H H2 4 0.0162 0.1518 0.2142 1.0
H H3 4 0.0194 0.6670 0.5279 1.0
H H4 4 0.0419 0.2068 0.1337 1.0
H H5 4 0.0448 0.5805 0.4681 1.0
H H6 4 0.0486 0.7255 0.6730 1.0
H H7 4 0.0498 0.5609 0.5599 1.0
H H8 4 0.0599 0.1466 0.3434 1.0
H H9 4 0.0672 0.9417 0.1562 1.0
H H10 4 0.0709 0.9458 0.8226 0.231
H H11 4 0.0722 0.6114 0.6739 1.0
H H12 4 0.0782 0.6599 0.9602 1.0
H H13 4 0.0858 0.8019 0.5716 1.0
H H14 4 0.0898 0.3927 0.1761 1.0
H H15 4 0.0936 0.8399 0.1096 1.0
H H16 4 0.0968 0.1822 0.6450 1.0
H H17 4 0.1002 0.6739 0.7504 1.0
H H18 4 0.1026 0.9703 0.3761 1.0
H H19 4 0.1073 0.6452 0.0510 1.0
H H20 4 0.1087 0.4295 0.0389 1.0
H H21 4 0.1096 0.4379 0.4550 1.0
H H22 4 0.1204 0.0447 0.7348 1.0
H H23 4 0.1290 0.0389 0.2381 1.0
H H24 4 0.1338 0.8763 0.9230 0.769
H H25 4 0.1349 0.3022 0.3118 1.0
H H26 4 0.1389 0.8568 0.7117 1.0
H H27 4 0.1512 0.3833 0.5332 1.0
H H28 4 0.1534 0.1172 0.8496 1.0
H H29 4 0.1585 0.2712 0.0666 1.0
H H30 4 0.1597 0.5627 0.3669 1.0
H H31 4 0.1604 0.1799 0.4090 1.0
H H32 4 0.1611 0.3068 0.9383 1.0
H H33 4 0.1649 0.2412 0.7137 1.0
H H34 4 0.1658 0.5446 0.1364 1.0
H H35 4 0.1764 0.9519 0.6007 1.0
H H36 4 0.1810 0.0907 0.0930 1.0
H H37 4 0.1879 0.8266 0.5048 1.0
H H38 4 0.1895 0.4951 0.6327 1.0
H H39 4 0.1903 0.3397 0.4502 1.0
H H40 4 0.1916 0.7166 0.4197 1.0
H H41 4 0.2002 0.4268 0.2348 1.0
H H42 4 0.2083 0.8434 0.3223 1.0
H H43 4 0.2171 0.3910 0.8253 1.0
H H44 4 0.2191 0.7332 0.8171 1.0
H H45 4 0.2199 0.2479 0.6268 1.0
H H46 4 0.2288 0.9776 0.4303 1.0
C C47 4 0.0493 0.2112 0.1905 1.0
C C48 4 0.0687 0.6078 0.5187 1.0
C C49 4 0.0874 0.6122 0.0019 1.0
C C50 4 0.1033 0.6736 0.6933 1.0
C C51 4 0.1208 0.8878 0.1456 1.0
C C52 4 0.1298 0.9043 0.8634 1.0
C C53 4 0.1514 0.1621 0.3534 1.0
C C54 4 0.1705 0.5015 0.9002 1.0
C C55 4 0.1771 0.3993 0.4799 1.0
C C56 4 0.1785 0.8103 0.5607 1.0
C C57 4 0.1793 0.2054 0.6653 1.0
C C58 4 0.1832 0.4054 0.1807 1.0
C C59 4 0.1921 0.2245 0.2132 1.0
C C60 4 0.1930 0.2470 0.3019 1.0
C C61 4 0.1965 0.5423 0.9817 1.0
C C62 4 0.1970 0.9793 0.3760 1.0
C C63 4 0.1981 0.4560 0.0402 1.0
C C64 4 0.2136 0.6315 0.5191 1.0
C C65 4 0.2150 0.0531 0.7431 1.0
C C66 4 0.2191 0.4871 0.1250 1.0
C C67 4 0.2227 0.0475 0.2492 1.0
C C68 4 0.2301 0.8940 0.6098 1.0
C C69 4 0.2302 0.8700 0.6968 1.0
C C70 4 0.2341 0.8793 0.1812 1.0
C C71 4 0.2343 0.0746 0.3357 1.0
C C72 4 0.2367 0.0985 0.8261 1.0
C C73 4 0.2433 0.6896 0.6660 1.0
C C74 4 0.2485 0.3350 0.9364 1.0
C C75 4 0.2488 0.7147 0.5771 1.0
C C76 4 0.2496 0.5838 0.3754 1.0
O O77 4 0.0328 0.9168 0.8347 0.769
O O78 4 0.0757 0.8506 0.9007 0.231
O O79 4 0.0889 0.5349 0.8577 1.0
]
|
[0.165,0.165,0.347,0.491,0.131,0.413,0.454,0.336,0.336,0.383,0.433,0.243,0.243,0.286,0.36,0.206,0.286,0.206,0.23,0.44,1.0,0.995,0.787,0.605,0.406,0.345,0.336,0.305,0.304,0.276,0.268,0.262,0.26,0.251,0.249,0.244,0.24,0.238,0.229,0.225]
|
COD
|
2219688
|
C42H39NO2P2
|
data_[P4H78C84N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4258]
_cell_length_b [11.1402]
_cell_length_c [15.3590]
_cell_angle_alpha [75.7770]
_cell_angle_beta [88.5830]
_cell_angle_gamma [79.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H39C42NO2]
_chemical_formula_sum '[P4 H78 C84 N2 O4]'
_cell_volume [1699.5988]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0070 0.2809 0.6278 1.0
P P1 2 0.2365 0.4690 0.2422 1.0
H H2 2 0.0006 0.5540 0.6704 1.0
H H3 2 0.0115 0.2043 0.4533 1.0
H H4 2 0.0560 0.1469 0.1087 1.0
H H5 2 0.0729 0.8302 0.7693 1.0
H H6 2 0.0766 0.1336 0.9606 0.683
H H7 2 0.0891 0.5998 0.9549 1.0
H H8 2 0.0917 0.1085 0.9778 0.317
H H9 2 0.1037 0.0035 0.6574 1.0
H H10 2 0.1196 0.4220 0.0812 1.0
H H11 2 0.1520 0.2685 0.8394 0.683
H H12 2 0.1618 0.4991 0.4667 1.0
H H13 2 0.1658 0.0449 0.9064 0.683
H H14 2 0.1680 0.8711 0.4252 1.0
H H15 2 0.1796 0.1280 0.3677 1.0
H H16 2 0.1896 0.0151 0.9315 0.317
H H17 2 0.2093 0.5743 0.7076 1.0
H H18 2 0.2255 0.2677 0.9198 0.317
H H19 2 0.2304 0.2770 0.9252 0.683
H H20 2 0.2419 0.2223 0.1960 1.0
H H21 2 0.2546 0.5926 0.8507 1.0
H H22 2 0.2561 0.1077 0.0607 0.683
H H23 2 0.2686 0.1205 0.0693 0.317
H H24 2 0.2771 0.2138 0.6366 1.0
H H25 2 0.3276 0.3467 0.7398 0.683
H H26 2 0.3285 0.1491 0.8253 0.317
H H27 2 0.3297 0.8551 0.9526 1.0
H H28 2 0.3305 0.7695 0.7279 1.0
H H29 2 0.3338 0.1283 0.8041 0.683
H H30 2 0.3408 0.0148 0.0080 0.683
H H31 2 0.3443 0.3578 0.7684 0.317
H H32 2 0.3525 0.4524 0.5536 1.0
H H33 2 0.3559 0.8221 0.5158 1.0
H H34 2 0.3604 0.2610 0.9694 0.317
H H35 2 0.3653 0.0317 0.0193 0.317
H H36 2 0.3794 0.4827 0.0687 1.0
H H37 2 0.3818 0.9504 0.7569 1.0
H H38 2 0.3845 0.6376 0.3495 1.0
H H39 2 0.3948 0.0941 0.4158 1.0
H H40 2 0.4058 0.0459 0.2043 1.0
H H41 2 0.4086 0.7826 0.2242 1.0
H H42 2 0.4121 0.1400 0.8889 0.683
H H43 2 0.4147 0.3514 0.8225 0.683
H H44 2 0.4169 0.6474 0.9519 1.0
H H45 2 0.4433 0.1331 0.5519 1.0
H H46 2 0.4510 0.6127 0.5761 1.0
H H47 2 0.4618 0.3473 0.8370 0.317
H H48 2 0.4633 0.1206 0.8807 0.317
H H49 2 0.4922 0.5927 0.7357 1.0
H H50 2 0.4962 0.7895 0.3069 1.0
C C51 2 0.0100 0.8644 0.2885 1.0
C C52 2 0.0183 0.5621 0.7288 1.0
C C53 2 0.0315 0.9120 0.7732 1.0
C C54 2 0.0458 0.0748 0.1545 1.0
C C55 2 0.0500 0.0148 0.7067 1.0
C C56 2 0.0529 0.4235 0.1244 1.0
C C57 2 0.0711 0.5891 0.8972 1.0
C C58 2 0.0808 0.4386 0.2088 1.0
C C59 2 0.0876 0.8534 0.2164 1.0
C C60 2 0.0995 0.1908 0.4737 1.0
C C61 2 0.1085 0.9566 0.1487 1.0
C C62 2 0.1269 0.2168 0.5544 1.0
C C63 2 0.1424 0.5743 0.7508 1.0
C C64 2 0.1447 0.6901 0.4372 1.0
C C65 2 0.1672 0.1065 0.9430 0.683
C C66 2 0.1689 0.5863 0.8351 1.0
C C67 2 0.1715 0.0427 0.9878 0.317
C C68 2 0.1995 0.1452 0.4229 1.0
C C69 2 0.2013 0.5656 0.4759 1.0
C C70 2 0.2044 0.7855 0.4517 1.0
C C71 2 0.2174 0.7132 0.1413 1.0
C C72 2 0.2183 0.2209 0.8863 0.683
C C73 2 0.2398 0.8145 0.0725 1.0
C C74 2 0.2513 0.0437 0.0267 0.683
C C75 2 0.2561 0.1957 0.5819 1.0
C C76 2 0.2674 0.5899 0.1423 1.0
C C77 2 0.2856 0.0974 0.0113 0.317
C C78 2 0.3105 0.2130 0.9407 0.317
C C79 2 0.3141 0.7883 0.0012 1.0
C C80 2 0.3147 0.5377 0.5276 1.0
C C81 2 0.3169 0.7565 0.5047 1.0
C C82 2 0.3267 0.1247 0.4513 1.0
C C83 2 0.3287 0.2250 0.2118 1.0
C C84 2 0.3430 0.5668 0.0701 1.0
C C85 2 0.3457 0.1862 0.8417 0.683
C C86 2 0.3553 0.1487 0.5312 1.0
C C87 2 0.3570 0.3334 0.2297 1.0
C C88 2 0.3654 0.6647 0.0008 1.0
C C89 2 0.3725 0.6324 0.5413 1.0
C C90 2 0.3839 0.1846 0.8601 0.317
C C91 2 0.3969 0.2969 0.7838 0.683
C C92 2 0.4177 0.7713 0.7432 1.0
C C93 2 0.4226 0.3013 0.8002 0.317
C C94 2 0.4265 0.1197 0.2167 1.0
C C95 2 0.4479 0.8782 0.7606 1.0
C C96 2 0.4809 0.7359 0.2668 1.0
C C97 2 0.4859 0.3339 0.2521 1.0
N N98 2 0.1493 0.9347 0.0605 0.317
N N99 2 0.2074 0.9376 0.0866 0.683
O O100 2 0.1088 0.7331 0.1957 0.317
O O101 2 0.1616 0.7329 0.2227 0.683
O O102 2 0.4491 0.6220 0.3176 1.0
]
|
[0.227,0.224,0.267,0.236,0.258,0.303,0.189,0.231,0.208,0.265,0.197,0.31,0.198,0.548,0.48,0.281,0.435,0.383,0.415,0.22,1.0,0.417,0.416,0.393,0.385,0.38,0.338,0.296,0.296,0.282,0.27,0.267,0.25,0.248,0.228,0.204,0.191,0.19,0.186,0.184]
|
COD
|
2209197
|
C38H28MnN4O7
|
data_[Mn2H56C76N8O14]
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 [P-1]
_cell_length_a [9.3860]
_cell_length_b [13.2540]
_cell_length_c [14.8560]
_cell_angle_alpha [110.5410]
_cell_angle_beta [91.0550]
_cell_angle_gamma [108.1550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH28C38N4O7]
_chemical_formula_sum '[Mn2 H56 C76 N8 O14]'
_cell_volume [1627.4265]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3062 0.6895 0.2681 1.0
H H1 2 0.0041 0.7146 0.0911 1.0
H H2 2 0.0053 0.8676 0.8426 1.0
H H3 2 0.0126 0.4588 0.1896 1.0
H H4 2 0.0349 0.4307 0.3973 0.5
H H5 2 0.0817 0.6994 0.3637 1.0
H H6 2 0.0944 0.1931 0.4522 1.0
H H7 2 0.0980 0.6094 0.3832 1.0
H H8 2 0.1039 0.6996 0.9506 1.0
H H9 2 0.1060 0.0658 0.6870 1.0
H H10 2 0.1262 0.0119 0.4592 1.0
H H11 2 0.1291 0.6869 0.7790 0.5
H H12 2 0.1511 0.9323 0.7391 1.0
H H13 2 0.1560 0.7345 0.8237 0.5
H H14 2 0.1841 0.3841 0.4979 1.0
H H15 2 0.1870 0.6666 0.5405 0.5
H H16 2 0.2006 0.3698 0.8202 1.0
H H17 2 0.2398 0.9345 0.1599 1.0
H H18 2 0.2591 0.4251 0.2547 1.0
H H19 2 0.2666 0.9286 0.5180 1.0
H H20 2 0.2729 0.0483 0.0623 1.0
H H21 2 0.2900 0.1443 0.9358 1.0
H H22 2 0.3457 0.7519 0.5641 0.5
H H23 2 0.3457 0.9139 0.9722 0.5
H H24 2 0.3815 0.3273 0.3108 1.0
H H25 2 0.3918 0.5751 0.5914 1.0
H H26 2 0.3948 0.2912 0.0821 1.0
H H27 2 0.3965 0.1525 0.7988 1.0
H H28 2 0.4013 0.5174 0.8225 1.0
H H29 2 0.4202 0.8122 0.5812 0.5
H H30 2 0.4658 0.0939 0.3219 0.5
H H31 2 0.4787 0.0810 0.2568 0.5
H H32 2 0.4799 0.0493 0.1574 0.5
H H33 2 0.4885 0.0434 0.6227 1.0
C C34 2 0.0144 0.0792 0.1786 1.0
C C35 2 0.0165 0.6429 0.9517 1.0
C C36 2 0.0429 0.3486 0.9655 1.0
C C37 2 0.0449 0.0385 0.7278 1.0
C C38 2 0.0551 0.4527 0.1327 1.0
C C39 2 0.0725 0.9595 0.7598 1.0
C C40 2 0.0736 0.9233 0.2433 1.0
C C41 2 0.0985 0.5999 0.5897 0.5
C C42 2 0.1072 0.8397 0.2799 1.0
C C43 2 0.1314 0.0395 0.1476 1.0
C C44 2 0.1484 0.6861 0.6781 0.5
C C45 2 0.1609 0.9614 0.1804 1.0
C C46 2 0.1748 0.4335 0.9634 1.0
C C47 2 0.1853 0.2349 0.4940 1.0
C C48 2 0.2090 0.7501 0.7751 0.5
C C49 2 0.2103 0.7308 0.7588 0.5
C C50 2 0.2161 0.0574 0.5012 1.0
C C51 2 0.2187 0.7041 0.6603 0.5
C C52 2 0.2275 0.7094 0.6054 0.5
C C53 2 0.2387 0.3483 0.5211 1.0
C C54 2 0.2415 0.5265 0.0520 1.0
C C55 2 0.2419 0.4322 0.8782 1.0
C C56 2 0.2645 0.1757 0.5279 1.0
C C57 2 0.2987 0.0077 0.5359 1.0
C C58 2 0.3232 0.8232 0.8271 0.5
C C59 2 0.3401 0.7698 0.6301 0.5
C C60 2 0.3487 0.8373 0.7995 0.5
C C61 2 0.3514 0.4657 0.2952 1.0
C C62 2 0.3631 0.5191 0.8801 1.0
C C63 2 0.3672 0.7967 0.6298 0.5
C C64 2 0.3747 0.2062 0.9402 1.0
C C65 2 0.3754 0.6175 0.0548 1.0
C C66 2 0.3772 0.4158 0.5845 1.0
C C67 2 0.4010 0.2401 0.5918 1.0
C C68 2 0.4031 0.9076 0.9067 0.5
C C69 2 0.4245 0.4062 0.3286 1.0
C C70 2 0.4278 0.8606 0.7269 0.5
C C71 2 0.4321 0.0775 0.5988 1.0
C C72 2 0.4362 0.6147 0.9681 1.0
C C73 2 0.4369 0.2930 0.0263 1.0
C C74 2 0.4408 0.2119 0.8581 1.0
C C75 2 0.4421 0.5358 0.6131 1.0
C C76 2 0.4445 0.8889 0.7969 0.5
C C77 2 0.4530 0.8622 0.6984 0.5
C C78 2 0.4587 0.3622 0.6209 1.0
N N79 2 0.1801 0.5345 0.1351 1.0
N N80 2 0.4087 0.5786 0.3190 1.0
N N81 2 0.4380 0.7040 0.1411 1.0
N N82 2 0.4829 0.1901 0.6264 1.0
O O83 2 0.0039 0.4557 0.3793 0.5
O O84 2 0.0068 0.6027 0.6578 0.5
O O85 2 0.0176 0.7985 0.3283 1.0
O O86 2 0.1125 0.5741 0.5014 0.5
O O87 2 0.1427 0.6631 0.3631 1.0
O O88 2 0.2154 0.0814 0.0876 1.0
O O89 2 0.2263 0.8168 0.2584 1.0
O O90 2 0.3067 0.8446 0.9226 0.5
O O91 2 0.3121 0.8975 0.9632 0.5
O O92 2 0.4616 0.0276 0.0717 0.5
]
|
[0.268,0.246,0.288,0.339,0.181,0.231,0.227,0.399,0.28,0.346,0.227,0.382,0.474,0.394,0.499,0.371,0.395,0.293,0.161,0.501,1.0,0.548,0.409,0.357,0.334,0.301,0.286,0.263,0.216,0.215,0.208,0.204,0.201,0.187,0.17,0.169,0.164,0.16,0.156,0.155]
|
COD
|
2109042
|
C2H8NO5P
|
data_[P4H32C8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6280]
_cell_length_b [8.4959]
_cell_length_c [9.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO5]
_chemical_formula_sum '[P4 H32 C8 N4 O20]'
_cell_volume [503.2911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2266 0.1925 0.4693 1.0
H H1 4 0.0177 0.0386 0.4651 0.5
H H2 4 0.0578 0.6908 0.2978 1.0
H H3 4 0.1356 0.0066 0.1256 1.0
H H4 4 0.2254 0.7341 0.9247 1.0
H H5 4 0.2501 0.1970 0.3663 1.0
H H6 4 0.2955 0.5013 0.3797 1.0
H H7 4 0.3241 0.5426 0.2301 1.0
H H8 4 0.4655 0.6021 0.3601 1.0
H H9 4 0.4720 0.0593 0.5131 0.5
C C10 4 0.2020 0.7188 0.3258 1.0
C C11 4 0.2630 0.6689 0.7133 1.0
N N12 4 0.3350 0.5768 0.3238 1.0
O O13 4 0.0180 0.1352 0.4658 1.0
O O14 4 0.1160 0.5520 0.6931 1.0
O O15 4 0.2640 0.1456 0.0374 1.0
O O16 4 0.3750 0.0726 0.5558 1.0
O O17 4 0.3990 0.6795 0.6479 1.0
]
|
[0.325,0.478,0.408,0.626,0.628,0.505,0.469,0.288,0.767,0.977,0.304,0.591,0.938,0.834,0.232,0.757,0.967,0.628,0.678,0.584,1.0,0.601,0.433,0.412,0.377,0.275,0.269,0.269,0.223,0.2,0.192,0.185,0.185,0.164,0.155,0.137,0.109,0.105,0.102,0.101]
|
COD
|
2211937
|
C15H15N2S
|
data_[H60C60S4N8]
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 [P2_1/c]
_cell_length_a [10.7420]
_cell_length_b [11.5570]
_cell_length_c [10.5680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15SN2]
_chemical_formula_sum '[H60 C60 S4 N8]'
_cell_volume [1309.6173]
_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 0.0044 0.0176 0.8421 1.0
H H1 4 0.0446 0.0455 0.6321 1.0
H H2 4 0.0956 0.6443 0.9995 1.0
H H3 4 0.1215 0.1887 0.3792 1.0
H H4 4 0.1513 0.1545 0.0112 1.0
H H5 4 0.1733 0.5950 0.5788 1.0
H H6 4 0.2735 0.7215 0.9214 1.0
H H7 4 0.2896 0.0893 0.3090 1.0
H H8 4 0.3200 0.0592 0.6046 1.0
H H9 4 0.3509 0.0938 0.0678 1.0
H H10 4 0.3568 0.1126 0.7392 1.0
H H11 4 0.3991 0.6691 0.6556 1.0
H H12 4 0.4654 0.5056 0.7379 1.0
H H13 4 0.4688 0.5375 0.8831 1.0
H H14 4 0.4789 0.6908 0.5033 1.0
C C15 4 0.0277 0.5754 0.8363 1.0
C C16 4 0.0512 0.5595 0.7108 1.0
C C17 4 0.1107 0.6350 0.9143 1.0
C C18 4 0.1575 0.6062 0.6635 1.0
C C19 4 0.2020 0.2128 0.4036 1.0
C C20 4 0.2171 0.6815 0.8674 1.0
C C21 4 0.2194 0.1936 0.9815 1.0
C C22 4 0.2405 0.6691 0.7410 1.0
C C23 4 0.3027 0.1537 0.3610 1.0
C C24 4 0.3386 0.1579 0.0154 1.0
C C25 4 0.3571 0.0426 0.6886 1.0
C C26 4 0.3709 0.6791 0.1960 1.0
C C27 4 0.4230 0.1893 0.3947 1.0
C C28 4 0.4408 0.2158 0.9728 1.0
C C29 4 0.4878 0.5034 0.1813 1.0
S S30 4 0.2744 0.5723 0.2627 1.0
N N31 4 0.3481 0.7147 0.6906 1.0
N N32 4 0.4739 0.6262 0.1484 1.0
]
|
[0.217,0.29,0.17,0.23,0.219,0.31,0.251,0.33,0.524,0.449,0.327,0.194,0.093,0.437,0.417,0.448,0.273,0.423,0.809,0.253,1.0,0.505,0.433,0.407,0.402,0.384,0.372,0.35,0.271,0.27,0.253,0.243,0.241,0.236,0.212,0.207,0.201,0.201,0.192,0.186]
|
COD
|
2208969
|
C28H30Cl2Cu2N6O14
|
data_[Cu2H30C28N6Cl2O14]
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
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 [8.5180]
_cell_length_b [9.3610]
_cell_length_c [11.0560]
_cell_angle_alpha [82.9320]
_cell_angle_beta [78.7600]
_cell_angle_gamma [83.1650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH15C14N3ClO7]
_chemical_formula_sum '[Cu2 H30 C28 N6 Cl2 O14]'
_cell_volume [853.9934]
_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 0.2469 0.9228 0.8384 1.0
H H1 2 0.0846 0.7420 0.6934 1.0
H H2 2 0.1088 0.9700 0.3596 1.0
H H3 2 0.1305 0.3651 0.1417 1.0
H H4 2 0.1614 0.6192 0.5201 1.0
H H5 2 0.1845 0.3648 0.9978 1.0
H H6 2 0.2274 0.5914 0.9172 1.0
H H7 2 0.2421 0.8555 0.1890 1.0
H H8 2 0.2465 0.1203 0.4457 1.0
H H9 2 0.2775 0.5380 0.2444 1.0
H H10 2 0.2986 0.2884 0.0868 1.0
H H11 2 0.3995 0.2508 0.5213 1.0
H H12 2 0.4211 0.6073 0.1548 1.0
H H13 2 0.4222 0.6216 0.4118 1.0
H H14 2 0.4328 0.4401 0.1933 1.0
H H15 2 0.4968 0.1056 0.8923 1.0
C C16 2 0.0510 0.0462 0.0259 1.0
C C17 2 0.1895 0.7430 0.6496 1.0
C C18 2 0.2153 0.9842 0.3259 1.0
C C19 2 0.2204 0.3690 0.0743 1.0
C C20 2 0.2347 0.6694 0.5460 1.0
C C21 2 0.2803 0.6085 0.9793 1.0
C C22 2 0.2944 0.9167 0.2245 1.0
C C23 2 0.2973 0.0735 0.3770 1.0
C C24 2 0.3619 0.5239 0.1742 1.0
C C25 2 0.3892 0.6712 0.4817 1.0
C C26 2 0.4426 0.8193 0.6255 1.0
C C27 2 0.4506 0.9405 0.1763 1.0
C C28 2 0.4549 0.0924 0.3249 1.0
C C29 2 0.4951 0.7468 0.5213 1.0
N N30 2 0.2924 0.8162 0.6891 1.0
N N31 2 0.2928 0.5031 0.0689 1.0
N N32 2 0.4695 0.9725 0.7758 1.0
Cl Cl33 2 0.1140 0.2923 0.7174 1.0
O O34 2 0.0043 0.7139 0.1715 1.0
O O35 2 0.0186 0.8854 0.8843 1.0
O O36 2 0.0551 0.3726 0.6181 1.0
O O37 2 0.1561 0.1456 0.6863 1.0
O O38 2 0.1963 0.0461 0.9762 1.0
O O39 2 0.2536 0.3463 0.7370 1.0
O O40 2 0.3323 0.7271 0.9704 1.0
]
|
[0.315,0.241,0.24,0.159,0.211,0.135,0.27,0.256,0.406,0.391,0.46,0.494,0.285,0.446,0.251,0.106,0.237,0.651,0.514,0.452,1.0,0.572,0.377,0.314,0.284,0.242,0.229,0.201,0.196,0.192,0.185,0.179,0.169,0.167,0.162,0.161,0.146,0.146,0.143,0.14]
|
COD
|
2238592
|
C15H16ClNO2S2
|
data_[H64C60S8N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7005]
_cell_length_b [23.3452]
_cell_length_c [9.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C15S2NClO2]
_chemical_formula_sum '[H64 C60 S8 N4 Cl4 O8]'
_cell_volume [1635.2107]
_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 0.6825 0.0637 1.0
H H1 4 0.0394 0.5589 0.4804 1.0
H H2 4 0.0612 0.2478 0.2176 1.0
H H3 4 0.1207 0.7372 0.1360 1.0
H H4 4 0.1327 0.6819 0.2303 1.0
H H5 4 0.1741 0.1929 0.2895 1.0
H H6 4 0.2070 0.0615 0.6306 1.0
H H7 4 0.2311 0.0655 0.9685 1.0
H H8 4 0.2943 0.5797 0.9098 1.0
H H9 4 0.3427 0.7077 0.9343 1.0
H H10 4 0.3502 0.1914 0.5429 1.0
H H11 4 0.3973 0.7334 0.5150 1.0
H H12 4 0.4168 0.0492 0.0943 1.0
H H13 4 0.4192 0.2487 0.6286 1.0
H H14 4 0.4291 0.5761 0.1613 1.0
H H15 4 0.4666 0.7094 0.1011 1.0
C C16 4 0.0229 0.0594 0.1207 1.0
C C17 4 0.0528 0.7050 0.1519 1.0
C C18 4 0.0825 0.5524 0.2840 1.0
C C19 4 0.1075 0.2257 0.3077 1.0
C C20 4 0.2014 0.0623 0.4211 1.0
C C21 4 0.2076 0.0665 0.1713 1.0
C C22 4 0.2113 0.1824 0.9273 1.0
C C23 4 0.2794 0.0645 0.5716 1.0
C C24 4 0.3045 0.0675 0.3290 1.0
C C25 4 0.3112 0.0749 0.0676 1.0
C C26 4 0.3895 0.2302 0.5337 1.0
C C27 4 0.4219 0.5756 0.9534 1.0
C C28 4 0.4386 0.7283 0.0080 1.0
C C29 4 0.4683 0.0714 0.6319 1.0
C C30 4 0.4971 0.0735 0.3967 1.0
S S31 4 0.0370 0.1470 0.8067 1.0
S S32 4 0.3904 0.1479 0.0723 1.0
N N33 4 0.2357 0.2387 0.9244 1.0
Cl Cl34 4 0.4297 0.5745 0.6781 1.0
O O35 4 0.0122 0.0546 0.3648 1.0
O O36 4 0.2474 0.5450 0.3221 1.0
]
|
[0.679,0.414,0.948,0.287,0.641,0.165,0.312,0.16,0.202,0.809,0.16,0.68,0.84,0.893,0.748,0.37,0.424,0.801,0.59,0.274,1.0,0.933,0.896,0.859,0.684,0.495,0.488,0.443,0.43,0.366,0.326,0.315,0.314,0.294,0.255,0.251,0.234,0.227,0.222,0.22]
|
COD
|
2202636
|
C19H14O4
|
data_[H112C152O32]
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 [12.2252]
_cell_length_b [16.3351]
_cell_length_c [15.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19O4]
_chemical_formula_sum '[H112 C152 O32]'
_cell_volume [2893.3471]
_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 0.0057 0.2192 0.5464 1.0
H H1 4 0.0166 0.6488 0.4158 1.0
H H2 4 0.0218 0.0151 0.9142 1.0
H H3 4 0.0227 0.7432 0.1282 1.0
H H4 4 0.0488 0.0297 0.3895 1.0
H H5 4 0.0499 0.1752 0.7331 1.0
H H6 4 0.0526 0.1133 0.6557 1.0
H H7 4 0.0625 0.5793 0.2522 1.0
H H8 4 0.0963 0.1430 0.9064 1.0
H H9 4 0.1684 0.5046 0.1115 1.0
H H10 4 0.1809 0.2114 0.0940 1.0
H H11 4 0.2027 0.1954 0.6183 1.0
H H12 4 0.2190 0.7432 0.6533 1.0
H H13 4 0.2386 0.0723 0.4547 1.0
H H14 4 0.2406 0.6050 0.0399 1.0
H H15 4 0.2856 0.1405 0.8677 1.0
H H16 4 0.2870 0.5721 0.8641 1.0
H H17 4 0.3006 0.0474 0.8942 1.0
H H18 4 0.3156 0.1653 0.3782 1.0
H H19 4 0.3915 0.1617 0.5737 1.0
H H20 4 0.4255 0.6551 0.1105 1.0
H H21 4 0.4374 0.1506 0.7543 1.0
H H22 4 0.4412 0.2149 0.8310 1.0
H H23 4 0.4579 0.2073 0.0674 1.0
H H24 4 0.4622 0.1036 0.2491 1.0
H H25 4 0.4804 0.1113 0.9422 1.0
H H26 4 0.4830 0.5514 0.8931 1.0
H H27 4 0.4973 0.5227 0.4093 1.0
C C28 4 0.0136 0.0973 0.2736 1.0
C C29 4 0.0156 0.6890 0.3681 1.0
C C30 4 0.0160 0.1626 0.6679 1.0
C C31 4 0.0174 0.1369 0.8964 1.0
C C32 4 0.0261 0.5608 0.5979 1.0
C C33 4 0.0404 0.2324 0.6121 1.0
C C34 4 0.0539 0.7055 0.6242 1.0
C C35 4 0.0572 0.1539 0.2255 1.0
C C36 4 0.0802 0.0671 0.3586 1.0
C C37 4 0.1396 0.7083 0.3765 1.0
C C38 4 0.1436 0.5531 0.6105 1.0
C C39 4 0.1689 0.2451 0.6329 1.0
C C40 4 0.1710 0.6975 0.6386 1.0
C C41 4 0.1723 0.1782 0.2661 1.0
C C42 4 0.1757 0.7139 0.8701 1.0
C C43 4 0.1934 0.0926 0.3976 1.0
C C44 4 0.2173 0.6205 0.6312 1.0
C C45 4 0.2240 0.6431 0.4024 1.0
C C46 4 0.2393 0.1479 0.3518 1.0
C C47 4 0.2430 0.5245 0.1397 1.0
C C48 4 0.2859 0.5846 0.0969 1.0
C C49 4 0.2958 0.0361 0.1023 1.0
C C50 4 0.2961 0.6951 0.8845 1.0
C C51 4 0.3104 0.0066 0.7248 1.0
C C52 4 0.3165 0.0889 0.8548 1.0
C C53 4 0.3379 0.6162 0.8790 1.0
C C54 4 0.3380 0.6059 0.6432 1.0
C C55 4 0.3736 0.7398 0.4053 1.0
C C56 4 0.3776 0.5301 0.6333 1.0
C C57 4 0.3963 0.6142 0.1389 1.0
C C58 4 0.4231 0.5216 0.2680 1.0
C C59 4 0.4457 0.0968 0.8769 1.0
C C60 4 0.4547 0.6039 0.8955 1.0
C C61 4 0.4635 0.5830 0.2232 1.0
C C62 4 0.4700 0.1704 0.5844 1.0
C C63 4 0.4737 0.1637 0.8191 1.0
C C64 4 0.4912 0.7486 0.9201 1.0
C C65 4 0.4978 0.0153 0.8599 1.0
O O66 4 0.1064 0.6478 0.8533 1.0
O O67 4 0.1830 0.0235 0.0987 1.0
O O68 4 0.2036 0.5728 0.4168 1.0
O O69 4 0.2262 0.2341 0.2276 1.0
O O70 4 0.2597 0.0673 0.7600 1.0
O O71 4 0.3179 0.1033 0.0788 1.0
O O72 4 0.3382 0.6611 0.4130 1.0
O O73 4 0.4036 0.6739 0.6622 1.0
]
|
[0.256,0.237,0.493,0.584,0.365,0.181,0.327,0.333,0.297,0.202,0.511,0.277,0.53,0.285,0.12,0.317,0.344,0.259,0.251,0.203,1.0,0.78,0.618,0.609,0.55,0.509,0.469,0.452,0.451,0.444,0.407,0.35,0.346,0.339,0.322,0.315,0.294,0.293,0.287,0.274]
|
COD
|
2224681
|
C19H14N4
|
data_[H56C76N16]
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 [8.7394]
_cell_length_b [15.3333]
_cell_length_c [12.1173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19N4]
_chemical_formula_sum '[H56 C76 N16]'
_cell_volume [1449.0906]
_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 0.0117 0.1116 0.5875 1.0
H H1 4 0.0653 0.2253 0.1644 1.0
H H2 4 0.0898 0.7225 0.2218 1.0
H H3 4 0.1455 0.0145 0.4885 1.0
H H4 4 0.2155 0.0238 0.1810 1.0
H H5 4 0.2375 0.7020 0.1047 1.0
H H6 4 0.2581 0.1672 0.8862 1.0
H H7 4 0.2603 0.0851 0.3698 1.0
H H8 4 0.3499 0.5200 0.4407 1.0
H H9 4 0.3873 0.6530 0.9129 1.0
H H10 4 0.4443 0.5932 0.1569 1.0
H H11 4 0.4643 0.1317 0.7018 1.0
H H12 4 0.4907 0.7440 0.5727 1.0
H H13 4 0.4996 0.5016 0.3248 1.0
C C14 4 0.0363 0.5839 0.8651 1.0
C C15 4 0.0518 0.6189 0.5719 1.0
C C16 4 0.0638 0.1787 0.0092 1.0
C C17 4 0.0754 0.5801 0.6901 1.0
C C18 4 0.1229 0.6361 0.4239 1.0
C C19 4 0.1287 0.5086 0.9111 1.0
C C20 4 0.1698 0.5034 0.7301 1.0
C C21 4 0.1735 0.6777 0.2434 1.0
C C22 4 0.1964 0.0327 0.3413 1.0
C C23 4 0.2077 0.6243 0.3447 1.0
C C24 4 0.2183 0.2253 0.0230 1.0
C C25 4 0.2613 0.6654 0.1739 1.0
C C26 4 0.3021 0.2090 0.9511 1.0
C C27 4 0.3281 0.5579 0.3732 1.0
C C28 4 0.3833 0.6006 0.2043 1.0
C C29 4 0.4163 0.5465 0.3040 1.0
C C30 4 0.4216 0.1732 0.6365 1.0
C C31 4 0.4501 0.2456 0.4753 1.0
C C32 4 0.4885 0.6853 0.9308 1.0
N N33 4 0.0095 0.6208 0.7573 1.0
N N34 4 0.0131 0.1891 0.1011 1.0
N N35 4 0.1663 0.5933 0.5286 1.0
N N36 4 0.2780 0.2163 0.6159 1.0
]
|
[0.295,0.376,0.273,0.32,0.223,0.134,0.299,0.236,0.269,0.362,0.226,0.58,0.337,0.231,0.695,0.632,0.157,0.18,0.358,0.442,1.0,0.587,0.483,0.247,0.237,0.227,0.216,0.213,0.175,0.157,0.142,0.128,0.128,0.127,0.119,0.114,0.113,0.111,0.111,0.109]
|
COD
|
2015989
|
C39H41Cl2N2PPd
|
data_[P4H164Pd4C156N8Cl8]
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
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4180]
_cell_length_b [13.8020]
_cell_length_c [14.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH41PdC39(NCl)2]
_chemical_formula_sum '[P4 H164 Pd4 C156 N8 Cl8]'
_cell_volume [3599.7411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2520 0.5475 0.5706 1.0
H H1 4 0.0022 0.1932 0.3794 1.0
H H2 4 0.0102 0.1052 0.3142 1.0
H H3 4 0.0180 0.0386 0.8249 1.0
H H4 4 0.0249 0.1139 0.9609 1.0
H H5 4 0.0289 0.5609 0.9339 1.0
H H6 4 0.0441 0.6649 0.9727 1.0
H H7 4 0.0479 0.7451 0.7828 1.0
H H8 4 0.0811 0.1393 0.3733 1.0
H H9 4 0.0892 0.6289 0.8902 1.0
H H10 4 0.1060 0.5794 0.2916 1.0
H H11 4 0.1100 0.0961 0.5909 1.0
H H12 4 0.1200 0.0730 0.0662 1.0
H H13 4 0.1650 0.2446 0.4432 1.0
H H14 4 0.1660 0.7289 0.5349 1.0
H H15 4 0.1675 0.6201 0.1018 1.0
H H16 4 0.2016 0.6224 0.3961 1.0
H H17 4 0.2170 0.1737 0.9025 1.0
H H18 4 0.2386 0.0932 0.6407 1.0
H H19 4 0.2404 0.5282 0.8841 1.0
Pd Pd20 4 0.2513 0.0649 0.1855 1.0
H H21 4 0.2521 0.1121 0.7432 1.0
H H22 4 0.2524 0.5871 0.2188 1.0
H H23 4 0.2678 0.1663 0.4915 1.0
H H24 4 0.2693 0.1941 0.6742 1.0
H H25 4 0.2721 0.5394 0.9827 1.0
H H26 4 0.2812 0.6245 0.9146 1.0
H H27 4 0.3073 0.0616 0.9250 1.0
H H28 4 0.3196 0.2499 0.9544 1.0
H H29 4 0.3260 0.6401 0.7147 1.0
H H30 4 0.3309 0.7056 0.2763 1.0
H H31 4 0.3866 0.6724 0.5528 1.0
H H32 4 0.3912 0.0634 0.6290 1.0
H H33 4 0.4020 0.2470 0.2881 1.0
H H34 4 0.4070 0.0510 0.8279 1.0
H H35 4 0.4188 0.6358 0.9155 1.0
H H36 4 0.4273 0.1179 0.5487 1.0
H H37 4 0.4425 0.1552 0.6465 1.0
H H38 4 0.4469 0.2346 0.8789 1.0
H H39 4 0.4525 0.5863 0.1539 1.0
H H40 4 0.4911 0.6742 0.4642 1.0
H H41 4 0.4915 0.2353 0.2941 1.0
H H42 4 0.4990 0.0637 0.1504 1.0
C C43 4 0.0035 0.2299 0.7100 1.0
C C44 4 0.0219 0.1674 0.6434 1.0
C C45 4 0.0361 0.1604 0.3401 1.0
C C46 4 0.0408 0.6268 0.9192 1.0
C C47 4 0.0564 0.0217 0.8666 1.0
C C48 4 0.0588 0.2279 0.2678 1.0
C C49 4 0.0607 0.0665 0.9476 1.0
C C50 4 0.0974 0.1398 0.6353 1.0
C C51 4 0.1089 0.5486 0.3468 1.0
C C52 4 0.1182 0.0422 0.0109 1.0
C C53 4 0.1354 0.2456 0.7559 1.0
C C54 4 0.1556 0.1764 0.6929 1.0
C C55 4 0.1667 0.5739 0.4094 1.0
C C56 4 0.1722 0.5267 0.4920 1.0
C C57 4 0.1989 0.7413 0.5838 1.0
C C58 4 0.2005 0.6683 0.1232 1.0
C C59 4 0.2081 0.2430 0.9054 1.0
C C60 4 0.2361 0.1408 0.6873 1.0
C C61 4 0.2468 0.6693 0.6178 1.0
C C62 4 0.2480 0.1513 0.2948 1.0
C C63 4 0.2507 0.6490 0.1941 1.0
C C64 4 0.2785 0.2050 0.4394 1.0
C C65 4 0.2807 0.5553 0.9215 1.0
C C66 4 0.2949 0.6890 0.6906 1.0
C C67 4 0.2974 0.7190 0.2282 1.0
C C68 4 0.3344 0.5567 0.4984 1.0
C C69 4 0.3430 0.0118 0.9316 1.0
C C70 4 0.3566 0.5145 0.8949 1.0
C C71 4 0.3645 0.0811 0.3673 1.0
C C72 4 0.3907 0.6257 0.5084 1.0
C C73 4 0.4039 0.0070 0.8747 1.0
C C74 4 0.4229 0.5709 0.8995 1.0
C C75 4 0.4352 0.0987 0.6099 1.0
C C76 4 0.4357 0.1209 0.3500 1.0
C C77 4 0.4449 0.2269 0.3255 1.0
C C78 4 0.4530 0.6278 0.4546 1.0
C C79 4 0.4593 0.5616 0.3868 1.0
C C80 4 0.4939 0.5347 0.8815 1.0
C C81 4 0.4994 0.0608 0.3576 1.0
N N82 4 0.1944 0.2157 0.3153 1.0
N N83 4 0.2982 0.1434 0.3633 1.0
Cl Cl84 4 0.1473 0.5188 0.7375 1.0
Cl Cl85 4 0.3488 0.1521 0.1252 1.0
]
|
[0.238,0.243,0.233,0.317,0.388,0.525,0.243,0.278,0.142,0.231,0.272,0.227,0.55,0.55,0.278,0.133,0.648,0.313,0.113,0.507,1.0,0.755,0.526,0.479,0.454,0.438,0.426,0.426,0.425,0.418,0.408,0.398,0.396,0.39,0.385,0.376,0.354,0.35,0.334,0.311]
|
COD
|
2211277
|
C10H24CuN4O14
|
data_[Cu1H24C10N4O14]
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 [6.7889]
_cell_length_b [7.5799]
_cell_length_c [10.2550]
_cell_angle_alpha [72.4900]
_cell_angle_beta [83.4800]
_cell_angle_gamma [70.5100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH24C10(N2O7)2]
_chemical_formula_sum '[Cu1 H24 C10 N4 O14]'
_cell_volume [474.3741]
_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 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0005 0.4099 0.3542 1.0
H H2 2 0.0035 0.2080 0.3974 1.0
H H3 2 0.1249 0.2727 0.4704 1.0
H H4 2 0.1767 0.4161 0.9079 1.0
H H5 2 0.2111 0.2351 0.2111 1.0
H H6 2 0.2126 0.5752 0.9256 1.0
H H7 2 0.2862 0.5099 0.2257 1.0
H H8 2 0.3530 0.1072 0.3378 1.0
H H9 2 0.3532 0.8600 0.1556 1.0
H H10 2 0.4231 0.7279 0.5787 1.0
H H11 2 0.4871 0.3499 0.1953 1.0
H H12 2 0.4944 0.2067 0.9340 1.0
C C13 2 0.1155 0.1955 0.7526 1.0
C C14 2 0.1190 0.9959 0.7402 1.0
C C15 2 0.2606 0.2368 0.2956 1.0
C C16 2 0.3806 0.3797 0.2639 1.0
C C17 2 0.4327 0.5225 0.4380 1.0
N N18 2 0.0792 0.2869 0.3888 1.0
N N19 2 0.4799 0.3770 0.3835 1.0
O O20 2 0.0585 0.2237 0.8693 1.0
O O21 2 0.0727 0.8825 0.8492 1.0
O O22 2 0.1626 0.9602 0.6290 1.0
O O23 2 0.1643 0.3123 0.6534 1.0
O O24 2 0.2542 0.4513 0.9477 1.0
O O25 2 0.2948 0.6801 0.4000 1.0
O O26 2 0.3813 0.8673 0.0716 1.0
]
|
[0.242,0.325,0.299,0.581,0.446,0.298,0.383,0.334,0.406,0.459,0.597,0.407,0.443,0.304,0.561,0.45,0.471,0.644,0.48,0.303,1.0,0.984,0.662,0.612,0.601,0.55,0.51,0.504,0.489,0.473,0.468,0.457,0.446,0.442,0.436,0.431,0.424,0.411,0.394,0.394]
|
COD
|
2230829
|
C14H14F3NO4
|
data_[H56C56N4O16F12]
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 [9.6277]
_cell_length_b [15.9760]
_cell_length_c [11.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14NO4F3]
_chemical_formula_sum '[H56 C56 N4 O16 F12]'
_cell_volume [1447.7531]
_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 0.0120 0.6242 0.2080 1.0
H H1 4 0.0360 0.5882 0.5450 1.0
H H2 4 0.0833 0.2217 0.6533 1.0
H H3 4 0.0950 0.5959 0.1220 1.0
H H4 4 0.1560 0.7316 0.5590 1.0
H H5 4 0.2421 0.0303 0.5927 1.0
H H6 4 0.2796 0.6085 0.4183 1.0
H H7 4 0.2903 0.6739 0.3206 1.0
H H8 4 0.2920 0.1646 0.2850 1.0
H H9 4 0.3521 0.5818 0.3298 1.0
H H10 4 0.3584 0.5778 0.8176 1.0
H H11 4 0.4019 0.0863 0.6834 1.0
H H12 4 0.4160 0.5017 0.1297 1.0
H H13 4 0.4980 0.2317 0.2760 1.0
C C14 4 0.0175 0.1113 0.8251 1.0
C C15 4 0.0205 0.0152 0.8049 1.0
C C16 4 0.0303 0.7062 0.8800 1.0
C C17 4 0.0832 0.6564 0.8143 1.0
C C18 4 0.1003 0.5919 0.2103 1.0
C C19 4 0.1993 0.1407 0.9195 1.0
C C20 4 0.2619 0.6505 0.9087 1.0
C C21 4 0.2707 0.6162 0.3304 1.0
C C22 4 0.3081 0.6977 0.0303 1.0
C C23 4 0.3463 0.0467 0.6068 1.0
C C24 4 0.3870 0.6108 0.9003 1.0
C C25 4 0.4072 0.1625 0.3633 1.0
C C26 4 0.4495 0.1181 0.4861 1.0
C C27 4 0.4738 0.7030 0.1458 1.0
N N28 4 0.1634 0.7307 0.0089 1.0
O O29 4 0.0158 0.0338 0.1370 1.0
O O30 4 0.0551 0.6263 0.5981 1.0
O O31 4 0.0700 0.5033 0.2210 1.0
O O32 4 0.3151 0.0841 0.4805 1.0
F F33 4 0.2084 0.2199 0.9592 1.0
F F34 4 0.2828 0.0941 0.0377 1.0
F F35 4 0.2832 0.1354 0.8580 1.0
]
|
[0.331,0.378,0.274,0.425,0.479,0.832,0.546,0.376,0.243,0.25,0.333,0.667,0.909,0.399,0.412,0.371,0.123,0.534,0.394,0.452,1.0,0.818,0.75,0.7,0.671,0.594,0.58,0.536,0.448,0.38,0.366,0.349,0.318,0.315,0.306,0.303,0.29,0.284,0.261,0.256]
|
COD
|
2237267
|
C12H8ClFN4O7
|
data_[H16C24N8Cl2O14F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4054]
_cell_length_b [11.9881]
_cell_length_c [13.7010]
_cell_angle_alpha [90.0570]
_cell_angle_beta [91.8030]
_cell_angle_gamma [97.7430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C12N4ClO7F]
_chemical_formula_sum '[H16 C24 N8 Cl2 O14 F2]'
_cell_volume [716.6200]
_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 0.0260 0.3832 0.1376 1.0
H H1 2 0.0800 0.5329 0.8013 1.0
H H2 2 0.1546 0.8894 0.2695 1.0
H H3 2 0.2287 0.7718 0.7675 1.0
H H4 2 0.2620 0.4739 0.1817 1.0
H H5 2 0.3905 0.1174 0.9758 1.0
H H6 2 0.4318 0.4663 0.3460 1.0
H H7 2 0.4635 0.3586 0.4882 1.0
C C8 2 0.0104 0.8489 0.2250 1.0
C C9 2 0.0676 0.8090 0.6315 1.0
C C10 2 0.0815 0.2643 0.7626 1.0
C C11 2 0.0891 0.7458 0.7156 1.0
C C12 2 0.0979 0.3561 0.2782 1.0
C C13 2 0.1104 0.0968 0.8535 1.0
C C14 2 0.1372 0.2314 0.4431 1.0
C C15 2 0.2950 0.3322 0.8270 1.0
C C16 2 0.3048 0.3963 0.3524 1.0
C C17 2 0.3131 0.1547 0.9212 1.0
C C18 2 0.3238 0.3327 0.4363 1.0
C C19 2 0.3986 0.2680 0.9069 1.0
N N20 2 0.0134 0.9775 0.8673 1.0
N N21 2 0.0560 0.6838 0.3214 1.0
N N22 2 0.0749 0.4250 0.1907 1.0
N N23 2 0.4035 0.6732 0.0174 1.0
Cl Cl24 2 0.2899 0.9377 0.6194 1.0
O O25 2 0.0806 0.4019 0.6437 1.0
O O26 2 0.1605 0.9269 0.9267 1.0
O O27 2 0.1858 0.6050 0.0408 1.0
O O28 2 0.2124 0.0670 0.1793 1.0
O O29 2 0.3048 0.7297 0.3533 1.0
O O30 2 0.3721 0.4376 0.8195 1.0
O O31 2 0.4639 0.6953 0.9320 1.0
F F32 2 0.1550 0.1695 0.5243 1.0
]
|
[0.426,0.27,0.274,0.337,0.338,0.402,0.265,0.47,0.514,0.226,0.529,0.259,0.552,0.274,0.646,0.379,0.249,0.509,0.335,0.427,1.0,0.903,0.837,0.833,0.677,0.669,0.634,0.603,0.474,0.47,0.438,0.428,0.418,0.413,0.413,0.41,0.405,0.405,0.386,0.377]
|
COD
|
2200151
|
C52H84O10S4Sn4
|
data_[Sn8H168C104S8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.4710]
_cell_length_b [17.3240]
_cell_length_c [13.4950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sn2H42C26S2O5]
_chemical_formula_sum '[Sn8 H168 C104 S8 O20]'
_cell_volume [3145.0049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0066 0.1368 0.8065 1.0
Sn Sn1 2 0.2067 0.2023 0.6384 1.0
Sn Sn2 2 0.2688 0.1659 0.8748 1.0
Sn Sn3 2 0.4664 0.2375 0.7069 1.0
H H4 2 0.0003 0.0127 0.7002 1.0
H H5 2 0.0104 0.2630 0.1714 1.0
H H6 2 0.0119 0.8702 0.7269 1.0
H H7 2 0.0193 0.3224 0.8298 1.0
H H8 2 0.0229 0.7349 0.6327 1.0
H H9 2 0.0240 0.3186 0.0784 1.0
H H10 2 0.0258 0.4620 0.1023 1.0
H H11 2 0.0534 0.8037 0.2644 1.0
H H12 2 0.0543 0.4478 0.6100 1.0
H H13 2 0.0643 0.7378 0.0744 1.0
H H14 2 0.0779 0.5730 0.7860 0.24
H H15 2 0.0784 0.9591 0.8462 1.0
H H16 2 0.0812 0.8136 0.8722 1.0
H H17 2 0.0823 0.0734 0.3660 1.0
H H18 2 0.0848 0.4717 0.5010 1.0
H H19 2 0.0913 0.9259 0.1852 1.0
H H20 2 0.0939 0.3744 0.2247 1.0
H H21 2 0.0963 0.3391 0.5112 1.0
H H22 2 0.1010 0.5185 0.2448 1.0
H H23 2 0.1217 0.8788 0.0894 1.0
H H24 2 0.1227 0.0411 0.5574 1.0
H H25 2 0.1274 0.3330 0.6866 1.0
H H26 2 0.1458 0.7232 0.1624 1.0
H H27 2 0.1483 0.2713 0.9394 1.0
H H28 2 0.1617 0.5510 0.6191 1.0
H H29 2 0.1653 0.4140 0.9720 1.0
H H30 2 0.1795 0.9174 0.5279 1.0
H H31 2 0.1846 0.7652 0.7204 1.0
H H32 2 0.1916 0.6587 0.8681 1.0
H H33 2 0.1957 0.0191 0.6504 1.0
H H34 2 0.2065 0.3721 0.5066 1.0
H H35 2 0.2136 0.4776 0.6718 1.0
H H36 2 0.2220 0.8664 0.2804 1.0
H H37 2 0.2255 0.0209 0.8734 1.0
H H38 2 0.2268 0.2504 0.0283 1.0
H H39 2 0.2281 0.2676 0.2125 1.0
H H40 2 0.2318 0.2556 0.4053 0.808
H H41 2 0.2323 0.9725 0.4513 1.0
H H42 2 0.2357 0.3913 0.0665 1.0
H H43 2 0.2374 0.1004 0.1067 0.76
H H44 2 0.2386 0.0903 0.2982 1.0
H H45 2 0.2406 0.3487 0.6668 1.0
H H46 2 0.2428 0.5025 0.5629 1.0
H H47 2 0.2520 0.1145 0.4889 1.0
H H48 2 0.2523 0.8188 0.1849 1.0
H H49 2 0.2616 0.5171 0.0210 1.0
H H50 2 0.2649 0.9106 0.1878 1.0
H H51 2 0.2692 0.4543 0.3381 0.483
H H52 2 0.2706 0.3461 0.8653 1.0
H H53 2 0.2713 0.4601 0.3551 0.517
H H54 2 0.2723 0.5466 0.3351 0.483
H H55 2 0.2793 0.9030 0.9475 1.0
H H56 2 0.2798 0.4981 0.2348 0.483
H H57 2 0.2914 0.4894 0.9134 1.0
H H58 2 0.3066 0.5551 0.2381 0.517
H H59 2 0.3210 0.0324 0.8108 1.0
H H60 2 0.3247 0.7460 0.6217 1.0
H H61 2 0.3251 0.0923 0.5817 1.0
H H62 2 0.3255 0.5317 0.4098 0.517
H H63 2 0.3257 0.9175 0.6333 1.0
H H64 2 0.3263 0.6248 0.7663 1.0
H H65 2 0.3316 0.0258 0.0186 1.0
H H66 2 0.3468 0.3269 0.9571 1.0
H H67 2 0.3508 0.8874 0.5254 1.0
H H68 2 0.3604 0.4675 0.0094 1.0
H H69 2 0.3671 0.4778 0.2170 0.517
H H70 2 0.3680 0.8997 0.8112 1.0
H H71 2 0.3778 0.6545 0.3282 1.0
H H72 2 0.3785 0.9738 0.5582 1.0
H H73 2 0.3796 0.8999 0.0157 1.0
H H74 2 0.3815 0.2898 0.1456 1.0
H H75 2 0.3867 0.4547 0.3891 0.517
H H76 2 0.3909 0.8268 0.8815 1.0
H H77 2 0.4164 0.4143 0.6311 1.0
H H78 2 0.4233 0.0244 0.9482 1.0
H H79 2 0.4262 0.9971 0.2689 1.0
H H80 2 0.4269 0.4973 0.3938 0.483
H H81 2 0.4271 0.5742 0.2055 0.483
H H82 2 0.4293 0.5650 0.5971 1.0
H H83 2 0.4343 0.4487 0.2936 0.483
H H84 2 0.4382 0.8592 0.2304 1.0
H H85 2 0.4480 0.3705 0.7914 1.0
H H86 2 0.4576 0.0510 0.4289 1.0
H H87 2 0.4590 0.7931 0.7060 0.192
H H88 2 0.4593 0.5077 0.7523 1.0
H H89 2 0.4665 0.6270 0.4025 1.0
H H90 2 0.4686 0.8966 0.8797 1.0
H H91 2 0.4688 0.9036 0.3900 1.0
H H92 2 0.4702 0.0553 0.7341 0.483
H H93 2 0.4770 0.5801 0.2050 0.517
H H94 2 0.4831 0.1101 0.3428 1.0
H H95 2 0.4878 0.0342 0.6962 0.517
H H96 2 0.4925 0.6368 0.8546 1.0
C C97 2 0.0055 0.9561 0.8333 1.0
C C98 2 0.0090 0.8125 0.8591 1.0
C C99 2 0.0212 0.3769 0.2099 1.0
C C100 2 0.0261 0.6858 0.4297 1.0
C C101 2 0.0278 0.5220 0.2345 1.0
C C102 2 0.0279 0.0998 0.0140 1.0
C C103 2 0.0500 0.8089 0.1913 1.0
C C104 2 0.0724 0.0933 0.1187 1.0
C C105 2 0.0743 0.7335 0.1474 1.0
C C106 2 0.0858 0.7312 0.6045 1.0
C C107 2 0.0898 0.0792 0.2968 1.0
C C108 2 0.1025 0.7080 0.5072 1.0
C C109 2 0.1101 0.4498 0.5652 1.0
C C110 2 0.1193 0.8765 0.1626 1.0
C C111 2 0.1488 0.3686 0.5488 1.0
C C112 2 0.1785 0.7481 0.6534 1.0
C C113 2 0.1791 0.3241 0.6385 1.0
C C114 2 0.1792 0.0884 0.2571 1.0
C C115 2 0.1885 0.4993 0.6083 1.0
C C116 2 0.1929 0.0306 0.5785 1.0
C C117 2 0.2197 0.2625 0.9566 1.0
C C118 2 0.2238 0.8673 0.2079 1.0
C C119 2 0.2284 0.9596 0.5225 1.0
C C120 2 0.2352 0.4046 0.9952 1.0
C C121 2 0.2548 0.1031 0.5609 1.0
C C122 2 0.2579 0.7380 0.5976 1.0
C C123 2 0.2596 0.6610 0.8905 1.0
C C124 2 0.2757 0.3347 0.9373 1.0
C C125 2 0.2876 0.2710 0.2533 1.0
C C126 2 0.2918 0.0455 0.8745 1.0
C C127 2 0.2918 0.4754 0.9838 1.0
C C128 2 0.2980 0.4992 0.3061 0.483
C C129 2 0.3299 0.9321 0.5635 1.0
C C130 2 0.3337 0.4891 0.3632 0.517
C C131 2 0.3359 0.6416 0.8331 1.0
C C132 2 0.3500 0.9191 0.9517 1.0
C C133 2 0.3535 0.0078 0.9536 1.0
C C134 2 0.3606 0.5209 0.2644 0.517
C C135 2 0.3745 0.2831 0.2147 1.0
C C136 2 0.3962 0.2697 0.3929 1.0
C C137 2 0.3979 0.8829 0.8754 1.0
C C138 2 0.4088 0.4971 0.3217 0.483
C C139 2 0.4204 0.6764 0.9802 1.0
C C140 2 0.4311 0.6487 0.8827 1.0
C C141 2 0.4423 0.2642 0.4945 1.0
C C142 2 0.4487 0.6394 0.3322 1.0
C C143 2 0.4584 0.5664 0.2728 1.0
C C144 2 0.4846 0.4157 0.6622 1.0
C C145 2 0.4935 0.3558 0.7393 1.0
C C146 2 0.4943 0.9964 0.3003 1.0
C C147 2 0.4979 0.5614 0.6247 1.0
C C148 2 0.4987 0.6923 0.0564 1.0
C C149 2 0.2864 0.2629 0.3644 0.808
S S150 2 0.2864 0.2629 0.3644 0.192
C C151 2 0.1821 0.0956 0.1472 0.76
S S152 2 0.1821 0.0956 0.1472 0.24
S S153 2 0.0080 0.5788 0.7886 0.76
C C154 2 0.0080 0.5788 0.7886 0.24
S S155 2 0.4715 0.2857 0.2982 0.808
C C156 2 0.4715 0.2857 0.2982 0.192
S S157 2 0.2258 0.7098 0.4810 1.0
S S158 2 0.2984 0.6897 0.0057 1.0
O O159 2 0.0568 0.6685 0.3455 1.0
O O160 2 0.0612 0.5932 0.0032 1.0
O O161 2 0.0624 0.1876 0.5483 1.0
O O162 2 0.0907 0.1143 0.9470 1.0
O O163 2 0.1454 0.1641 0.7653 1.0
O O164 2 0.3299 0.2054 0.7488 1.0
O O165 2 0.3807 0.2521 0.5654 1.0
O O166 2 0.4138 0.1800 0.9646 1.0
O O167 2 0.4685 0.7712 0.4893 1.0
O O168 2 0.4732 0.7192 0.1376 1.0
]
|
[0.227,0.185,0.228,0.409,0.185,0.312,0.305,0.106,0.374,0.346,0.353,0.279,0.1,0.313,0.305,0.271,0.46,0.418,0.4,0.618,1.0,0.809,0.708,0.63,0.537,0.497,0.493,0.489,0.486,0.48,0.473,0.47,0.469,0.457,0.451,0.443,0.415,0.411,0.406,0.393]
|
COD
|
2242203
|
C26H38ClN2OP
|
data_[P4H152C104N8Cl4O4]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.9840]
_cell_length_b [6.6328]
_cell_length_c [23.9182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH38C26N2ClO]
_chemical_formula_sum '[P4 H152 C104 N8 Cl4 O4]'
_cell_volume [2555.3740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2465 0.6559 0.5386 1.0
H H1 4 0.0002 0.1351 0.5361 1.0
H H2 4 0.0170 0.5443 0.2448 1.0
H H3 4 0.0296 0.6399 0.6479 1.0
H H4 4 0.0497 0.5493 0.4560 1.0
H H5 4 0.0566 0.1832 0.0418 1.0
H H6 4 0.0681 0.1204 0.6915 1.0
H H7 4 0.0775 0.6241 0.6132 1.0
H H8 4 0.0881 0.1795 0.6082 1.0
H H9 4 0.1054 0.0140 0.1785 1.0
H H10 4 0.1179 0.5129 0.7919 1.0
H H11 4 0.1201 0.2093 0.9277 1.0
H H12 4 0.1892 0.2379 0.5435 1.0
H H13 4 0.1968 0.6836 0.2875 1.0
H H14 4 0.1992 0.0145 0.8268 1.0
H H15 4 0.2046 0.1870 0.9340 1.0
H H16 4 0.2380 0.1823 0.7246 1.0
H H17 4 0.2464 0.0894 0.1536 1.0
H H18 4 0.2515 0.5528 0.7461 1.0
H H19 4 0.2580 0.0142 0.3587 1.0
H H20 4 0.2584 0.1491 0.5359 1.0
H H21 4 0.2666 0.6624 0.4318 1.0
H H22 4 0.2838 0.5790 0.3449 1.0
H H23 4 0.2838 0.0768 0.6957 1.0
H H24 4 0.2920 0.0114 0.4383 1.0
H H25 4 0.3047 0.6868 0.7299 1.0
H H26 4 0.3368 0.1575 0.7739 1.0
H H27 4 0.3417 0.6047 0.9147 1.0
H H28 4 0.3506 0.5378 0.7952 1.0
H H29 4 0.3647 0.1009 0.0302 1.0
H H30 4 0.4255 0.6407 0.1955 1.0
H H31 4 0.4319 0.0839 0.5641 1.0
H H32 4 0.4416 0.6317 0.2998 1.0
H H33 4 0.4421 0.7018 0.5685 1.0
H H34 4 0.4519 0.2010 0.5171 1.0
H H35 4 0.4558 0.5803 0.5183 1.0
H H36 4 0.4581 0.1382 0.3046 1.0
H H37 4 0.4743 0.0763 0.8996 1.0
H H38 4 0.4801 0.6919 0.9006 1.0
C C39 4 0.0025 0.6166 0.4129 1.0
C C40 4 0.0124 0.1430 0.6754 1.0
C C41 4 0.0177 0.5461 0.7925 1.0
C C42 4 0.0378 0.7266 0.3802 1.0
C C43 4 0.0393 0.2410 0.5664 1.0
C C44 4 0.0580 0.5482 0.6361 1.0
C C45 4 0.0980 0.5803 0.8145 1.0
C C46 4 0.1197 0.6963 0.4023 1.0
C C47 4 0.1506 0.7113 0.8690 1.0
C C48 4 0.1768 0.1513 0.9558 1.0
C C49 4 0.2266 0.2287 0.0304 1.0
C C50 4 0.2283 0.6108 0.3317 1.0
C C51 4 0.2359 0.7422 0.3878 1.0
C C52 4 0.2864 0.5671 0.9011 1.0
C C53 4 0.2881 0.1827 0.7262 1.0
C C54 4 0.2971 0.1119 0.2020 1.0
C C55 4 0.3014 0.5564 0.7473 1.0
C C56 4 0.3638 0.0955 0.1381 1.0
C C57 4 0.3717 0.1111 0.2002 1.0
C C58 4 0.4252 0.1058 0.0695 1.0
C C59 4 0.4328 0.1069 0.1365 1.0
C C60 4 0.4513 0.1287 0.2619 1.0
C C61 4 0.4604 0.2004 0.5618 1.0
C C62 4 0.4658 0.5797 0.5636 1.0
C C63 4 0.4795 0.6327 0.2381 1.0
C C64 4 0.4894 0.6248 0.3002 1.0
N N65 4 0.1736 0.5695 0.4615 1.0
N N66 4 0.2831 0.0631 0.0737 1.0
Cl Cl67 4 0.1831 0.7227 0.0741 1.0
O O68 4 0.3042 0.6866 0.0489 1.0
]
|
[0.298,0.654,0.297,0.297,0.448,0.808,0.348,0.308,0.791,0.127,0.082,0.325,0.181,0.982,0.957,0.433,0.414,0.668,0.537,0.526,1.0,0.675,0.578,0.574,0.41,0.388,0.373,0.355,0.354,0.348,0.324,0.292,0.283,0.265,0.25,0.246,0.242,0.227,0.209,0.207]
|
COD
|
2230468
|
C19H15FO3
|
data_[H60C76O12F4]
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 [10.9714]
_cell_length_b [7.5179]
_cell_length_c [20.0549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19O3F]
_chemical_formula_sum '[H60 C76 O12 F4]'
_cell_volume [1526.1270]
_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 0.0213 0.2023 0.3876 1.0
H H1 4 0.1298 0.1210 0.0275 1.0
H H2 4 0.1692 0.2093 0.3196 1.0
H H3 4 0.1741 0.2433 0.5941 1.0
H H4 4 0.1780 0.5821 0.9170 1.0
H H5 4 0.1841 0.6570 0.1099 1.0
H H6 4 0.1997 0.0480 0.1084 1.0
H H7 4 0.1999 0.1863 0.2123 1.0
H H8 4 0.2906 0.1461 0.4966 1.0
H H9 4 0.3417 0.5797 0.3274 1.0
H H10 4 0.4140 0.0187 0.2421 1.0
H H11 4 0.4416 0.5590 0.5437 1.0
H H12 4 0.4434 0.2126 0.3786 1.0
H H13 4 0.4670 0.1399 0.1934 1.0
H H14 4 0.4944 0.0664 0.7952 1.0
C C15 4 0.0054 0.1362 0.1481 1.0
C C16 4 0.0301 0.6628 0.2214 1.0
C C17 4 0.0512 0.6753 0.1560 1.0
C C18 4 0.0955 0.1847 0.2761 1.0
C C19 4 0.1142 0.1716 0.2127 1.0
C C20 4 0.1193 0.6152 0.3518 1.0
C C21 4 0.1390 0.1376 0.0777 1.0
C C22 4 0.1404 0.6268 0.2865 1.0
C C23 4 0.1724 0.6494 0.1543 1.0
C C24 4 0.2320 0.5708 0.4217 1.0
C C25 4 0.2544 0.6088 0.9587 1.0
C C26 4 0.2671 0.6023 0.2841 1.0
C C27 4 0.2816 0.6111 0.2194 1.0
C C28 4 0.2984 0.7163 0.4724 1.0
C C29 4 0.3208 0.0266 0.5053 1.0
C C30 4 0.4114 0.6783 0.5338 1.0
C C31 4 0.4318 0.5171 0.0647 1.0
C C32 4 0.4791 0.6877 0.0800 1.0
C C33 4 0.4884 0.0406 0.2277 1.0
O O34 4 0.0134 0.1191 0.0821 1.0
O O35 4 0.2698 0.0828 0.9347 1.0
O O36 4 0.3974 0.5837 0.2102 1.0
F F37 4 0.4994 0.1155 0.6095 1.0
]
|
[0.198,0.431,0.2,0.402,0.402,0.262,0.549,0.368,0.207,0.33,0.141,0.34,0.62,0.367,0.321,0.538,0.419,0.238,0.687,0.173,1.0,0.738,0.628,0.542,0.441,0.392,0.326,0.312,0.299,0.291,0.219,0.199,0.197,0.167,0.166,0.153,0.152,0.143,0.141,0.141]
|
COD
|
2205551
|
C17H16O3
|
data_[H32C34O6]
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 [Pc]
_cell_length_a [10.3982]
_cell_length_b [5.7749]
_cell_length_c [11.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H16C17O3]
_chemical_formula_sum '[H32 C34 O6]'
_cell_volume [671.5618]
_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 0.0514 0.1211 0.1937 1.0
H H1 2 0.0648 0.0254 0.5034 1.0
H H2 2 0.1408 0.4823 0.3770 1.0
H H3 2 0.1501 0.0701 0.7531 1.0
H H4 2 0.2108 0.0010 0.0639 1.0
H H5 2 0.2465 0.2777 0.3973 1.0
H H6 2 0.3746 0.2527 0.8374 1.0
H H7 2 0.4131 0.2883 0.2582 1.0
H H8 2 0.5383 0.0217 0.1605 1.0
H H9 2 0.5683 0.2965 0.5410 1.0
H H10 2 0.6635 0.2943 0.4383 1.0
H H11 2 0.6841 0.1132 0.5463 1.0
H H12 2 0.6912 0.3939 0.2350 1.0
H H13 2 0.7138 0.2694 0.8502 1.0
H H14 2 0.8392 0.3103 0.0990 1.0
H H15 2 0.8844 0.0156 0.8290 1.0
C C16 2 0.0795 0.0420 0.6884 1.0
C C17 2 0.1287 0.0841 0.5679 1.0
C C18 2 0.1505 0.3391 0.5500 1.0
C C19 2 0.2076 0.4115 0.4352 1.0
C C20 2 0.3091 0.4141 0.9801 1.0
C C21 2 0.3216 0.4207 0.1047 1.0
C C22 2 0.3824 0.2595 0.9223 1.0
C C23 2 0.4056 0.2796 0.1734 1.0
C C24 2 0.4683 0.1135 0.9904 1.0
C C25 2 0.4798 0.1225 0.1151 1.0
C C26 2 0.6196 0.1979 0.4932 1.0
C C27 2 0.7611 0.4967 0.2268 1.0
C C28 2 0.7743 0.3036 0.7951 1.0
C C29 2 0.8490 0.4463 0.1466 1.0
C C30 2 0.8765 0.1535 0.7827 1.0
C C31 2 0.9523 0.4034 0.6361 1.0
C C32 2 0.9676 0.2010 0.7037 1.0
O O33 2 0.0346 0.4680 0.5531 1.0
O O34 2 0.2413 0.4178 0.6490 1.0
O O35 2 0.5365 0.0370 0.4262 1.0
]
|
[0.246,0.357,0.176,0.371,0.219,0.388,0.271,0.396,0.757,0.371,0.569,0.519,0.219,0.691,0.195,0.339,0.271,0.748,0.655,0.78,1.0,0.469,0.409,0.346,0.285,0.285,0.278,0.251,0.25,0.22,0.2,0.196,0.177,0.147,0.142,0.127,0.127,0.118,0.115,0.115]
|
COD
|
2237567
|
C15H16N2O5S
|
data_[H32C30S2N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1486]
_cell_length_b [9.3592]
_cell_length_c [10.2823]
_cell_angle_alpha [69.2120]
_cell_angle_beta [82.9100]
_cell_angle_gamma [77.2200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C15SN2O5]
_chemical_formula_sum '[H32 C30 S2 N4 O10]'
_cell_volume [801.7273]
_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 0.0099 0.3634 0.7772 1.0
H H1 2 0.0137 0.1044 0.7892 1.0
H H2 2 0.0173 0.3412 0.6323 1.0
H H3 2 0.0707 0.4841 0.6438 1.0
H H4 2 0.1002 0.0959 0.2290 1.0
H H5 2 0.1623 0.0368 0.1043 1.0
H H6 2 0.1796 0.0297 0.5362 1.0
H H7 2 0.1797 0.6325 0.8010 1.0
H H8 2 0.1814 0.2012 0.0988 1.0
H H9 2 0.3057 0.4908 0.7946 1.0
H H10 2 0.3223 0.0338 0.4344 1.0
H H11 2 0.3330 0.9221 0.5896 1.0
H H12 2 0.3477 0.6521 0.7707 1.0
H H13 2 0.3502 0.4503 0.5132 1.0
H H14 2 0.4517 0.1063 0.8067 1.0
H H15 2 0.4914 0.8424 0.9352 1.0
C C16 2 0.0659 0.3762 0.6898 1.0
C C17 2 0.1088 0.0518 0.8196 1.0
C C18 2 0.1165 0.1266 0.1296 1.0
C C19 2 0.1337 0.8931 0.8975 1.0
C C20 2 0.2290 0.1304 0.7880 1.0
C C21 2 0.2319 0.8431 0.4711 1.0
C C22 2 0.2701 0.9684 0.5114 1.0
C C23 2 0.2770 0.8156 0.9411 1.0
C C24 2 0.2817 0.5819 0.8214 1.0
C C25 2 0.3007 0.5357 0.9745 1.0
C C26 2 0.3147 0.6182 0.1695 1.0
C C27 2 0.3366 0.6614 0.3597 1.0
C C28 2 0.3405 0.5071 0.4189 1.0
C C29 2 0.3724 0.0530 0.8299 1.0
C C30 2 0.3958 0.8953 0.9066 1.0
S S31 2 0.3246 0.4321 0.2916 1.0
N N32 2 0.2996 0.6533 0.0270 1.0
N N33 2 0.3211 0.7272 0.2192 1.0
O O34 2 0.0246 0.8050 0.9350 1.0
O O35 2 0.1101 0.8148 0.4743 1.0
O O36 2 0.2146 0.2865 0.7139 1.0
O O37 2 0.3172 0.4006 0.0524 1.0
O O38 2 0.3583 0.7607 0.4265 1.0
]
|
[0.291,0.221,0.334,0.271,0.143,0.515,0.268,0.526,0.269,0.391,0.243,0.375,0.514,0.332,0.424,0.278,0.285,0.218,0.399,0.296,1.0,0.882,0.846,0.675,0.638,0.59,0.572,0.466,0.445,0.443,0.439,0.436,0.415,0.402,0.389,0.369,0.334,0.334,0.334,0.32]
|
COD
|
2238103
|
C24H20N6O
|
data_[H80C96N24O4]
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 [11.4868]
_cell_length_b [8.7275]
_cell_length_c [21.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C24N6O]
_chemical_formula_sum '[H80 C96 N24 O4]'
_cell_volume [2084.5651]
_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 0.0012 0.7188 0.3393 1.0
H H1 4 0.0424 0.1127 0.0691 1.0
H H2 4 0.0438 0.7438 0.7274 1.0
H H3 4 0.0738 0.0988 0.4475 1.0
H H4 4 0.0960 0.6850 0.0211 1.0
H H5 4 0.1366 0.0979 0.2892 1.0
H H6 4 0.1805 0.0754 0.9056 1.0
H H7 4 0.2068 0.0112 0.8053 1.0
H H8 4 0.2195 0.1815 0.0361 1.0
H H9 4 0.2356 0.7030 0.5926 1.0
H H10 4 0.2921 0.0587 0.6921 1.0
H H11 4 0.2946 0.7208 0.2891 1.0
H H12 4 0.3080 0.5422 0.8040 0.324
H H13 4 0.3190 0.6968 0.9749 1.0
H H14 4 0.3207 0.0219 0.2997 0.676
H H15 4 0.4176 0.5363 0.9306 0.676
H H16 4 0.4185 0.0454 0.1680 1.0
H H17 4 0.4254 0.1851 0.2584 1.0
H H18 4 0.4384 0.0235 0.4299 0.324
H H19 4 0.4467 0.5231 0.5673 1.0
H H20 4 0.4542 0.2498 0.9454 1.0
H H21 4 0.4790 0.1030 0.6736 1.0
C C22 4 0.0159 0.1467 0.4179 1.0
C C23 4 0.0323 0.1652 0.3561 1.0
C C24 4 0.0551 0.7403 0.1853 1.0
C C25 4 0.0703 0.2443 0.1484 1.0
C C26 4 0.0847 0.6976 0.0634 1.0
C C27 4 0.0947 0.1806 0.0931 1.0
C C28 4 0.1382 0.1101 0.3331 1.0
C C29 4 0.1665 0.7345 0.6062 1.0
C C30 4 0.2000 0.2207 0.0739 1.0
C C31 4 0.2158 0.5183 0.3996 1.0
C C32 4 0.2313 0.5550 0.3396 1.0
C C33 4 0.2412 0.1255 0.6665 1.0
C C34 4 0.2751 0.1809 0.6116 1.0
C C35 4 0.2836 0.6917 0.3301 1.0
C C36 4 0.2974 0.7381 0.4400 1.0
C C37 4 0.3141 0.5388 0.8509 0.324
C C38 4 0.3201 0.7138 0.8824 1.0
C C39 4 0.3398 0.0549 0.3447 0.676
C C40 4 0.3861 0.1339 0.5897 1.0
C C41 4 0.4034 0.5723 0.8860 0.676
C C42 4 0.4269 0.1934 0.3512 1.0
C C43 4 0.4342 0.0179 0.3832 0.324
C C44 4 0.4497 0.2463 0.2943 1.0
C C45 4 0.4591 0.5449 0.6632 1.0
C C46 4 0.4668 0.2187 0.9050 1.0
C C47 4 0.4749 0.5850 0.6024 1.0
N N48 4 0.1399 0.1617 0.6854 1.0
N N49 4 0.1564 0.7077 0.6683 1.0
N N50 4 0.2299 0.0794 0.3714 1.0
N N51 4 0.2476 0.6072 0.4509 1.0
N N52 4 0.4788 0.0960 0.6336 1.0
N N53 4 0.4976 0.6257 0.7151 1.0
O O54 4 0.3921 0.1580 0.5332 0.61
O O55 4 0.3880 0.0920 0.5340 0.39
]
|
[0.189,0.219,0.269,0.355,0.245,0.174,0.266,0.311,0.266,0.358,0.241,0.341,0.311,0.353,0.241,0.4,0.207,0.222,0.29,0.245,1.0,0.59,0.478,0.333,0.293,0.275,0.271,0.252,0.227,0.199,0.122,0.116,0.113,0.11,0.1,0.095,0.082,0.081,0.081,0.08]
|
COD
|
2242652
|
C101H162Cl2O10
|
data_[H648C404Cl8O40]
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 [C2/c]
_cell_length_a [31.4629]
_cell_length_b [20.2692]
_cell_length_c [15.3703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H162C101(ClO5)2]
_chemical_formula_sum '[H648 C404 Cl8 O40]'
_cell_volume [9799.6409]
_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 0.0086 0.0732 0.0437 1.0
H H1 8 0.0088 0.1964 0.2139 0.464
H H2 8 0.0112 0.0834 0.8347 1.0
H H3 8 0.0128 0.1904 0.6277 1.0
H H4 8 0.0159 0.2595 0.3159 0.464
H H5 8 0.0188 0.4555 0.7156 1.0
H H6 8 0.0191 0.4597 0.0992 1.0
H H7 8 0.0211 0.3572 0.8428 1.0
H H8 8 0.0214 0.3388 0.2499 0.536
H H9 8 0.0215 0.1931 0.9510 1.0
H H10 8 0.0275 0.2699 0.2939 0.536
H H11 8 0.0338 0.4354 0.9601 1.0
H H12 8 0.0405 0.3010 0.9052 1.0
H H13 8 0.0452 0.0852 0.9140 1.0
H H14 8 0.0459 0.3740 0.0217 1.0
H H15 8 0.0469 0.1794 0.7751 1.0
H H16 8 0.0472 0.2550 0.5481 1.0
H H17 8 0.0561 0.0418 0.4405 1.0
H H18 8 0.0639 0.0749 0.7153 1.0
H H19 8 0.0717 0.0643 0.2167 1.0
H H20 8 0.0802 0.3289 0.7393 1.0
H H21 8 0.0831 0.1699 0.8486 1.0
H H22 8 0.0866 0.4146 0.8489 1.0
H H23 8 0.0917 0.0456 0.3679 1.0
H H24 8 0.0921 0.3507 0.5412 1.0
H H25 8 0.0968 0.1576 0.0925 1.0
H H26 8 0.0998 0.0648 0.7892 1.0
H H27 8 0.1039 0.4698 0.0521 1.0
H H28 8 0.1039 0.1697 0.6655 1.0
H H29 8 0.1061 0.3603 0.9137 1.0
H H30 8 0.1064 0.2815 0.8041 1.0
H H31 8 0.1111 0.0704 0.5872 1.0
H H32 8 0.1123 0.1039 0.0238 1.0
H H33 8 0.1171 0.4024 0.1758 1.0
H H34 8 0.1198 0.4029 0.3323 1.0
H H35 8 0.1212 0.1529 0.3263 1.0
H H36 8 0.1232 0.2165 0.9774 1.0
H H37 8 0.1303 0.3532 0.4742 1.0
H H38 8 0.1315 0.4720 0.5958 1.0
H H39 8 0.1385 0.3991 0.7270 1.0
H H40 8 0.1403 0.3003 0.6374 1.0
H H41 8 0.1410 0.1201 0.1083 1.0
H H42 8 0.1414 0.1479 0.7315 1.0
H H43 8 0.1455 0.4599 0.2195 1.0
H H44 8 0.1467 0.0453 0.6552 1.0
H H45 8 0.1530 0.2265 0.2407 1.0
H H46 8 0.1560 0.4756 0.9231 1.0
H H47 8 0.1571 0.2241 0.0561 1.0
H H48 8 0.1579 0.1573 0.5452 1.0
H H49 8 0.1595 0.0595 0.4605 1.0
H H50 8 0.1646 0.3586 0.7998 1.0
H H51 8 0.1647 0.4029 0.0437 1.0
H H52 8 0.1654 0.1341 0.9136 1.0
H H53 8 0.1731 0.2701 0.7075 1.0
H H54 8 0.1848 0.4707 0.4728 1.0
H H55 8 0.1850 0.2431 0.8732 1.0
H H56 8 0.1853 0.3302 0.2231 1.0
H H57 8 0.1866 0.0358 0.2989 1.0
H H58 8 0.1867 0.2079 0.3167 1.0
H H59 8 0.1891 0.3850 0.6056 1.0
H H60 8 0.1927 0.4574 0.0935 1.0
H H61 8 0.1937 0.1274 0.6092 1.0
H H62 8 0.1959 0.0304 0.5240 1.0
H H63 8 0.1963 0.2863 0.5230 1.0
H H64 8 0.1986 0.1375 0.9937 1.0
H H65 8 0.2033 0.0434 0.1518 1.0
H H66 8 0.2054 0.0935 0.4649 1.0
H H67 8 0.2079 0.0321 0.7694 1.0
H H68 8 0.2098 0.4779 0.7977 1.0
H H69 8 0.2146 0.4036 0.9162 1.0
H H70 8 0.2172 0.2403 0.1459 1.0
H H71 8 0.2172 0.3160 0.3034 1.0
H H72 8 0.2190 0.2447 0.9520 1.0
H H73 8 0.2219 0.3560 0.6768 1.0
H H74 8 0.2232 0.1598 0.8037 1.0
H H75 8 0.2310 0.2606 0.5928 1.0
H H76 8 0.2317 0.0948 0.2067 1.0
H H77 8 0.2352 0.0206 0.3244 1.0
H H78 8 0.2381 0.4697 0.3510 1.0
H H79 8 0.2407 0.3241 0.5346 1.0
H H80 8 0.2435 0.4551 0.9694 1.0
H H81 8 0.2444 0.3456 0.1151 1.0
H H82 8 0.2492 0.2679 0.7753 1.0
C C83 8 0.0030 0.1634 0.9158 1.0
C C84 8 0.0073 0.2445 0.2239 0.464
C C85 8 0.0090 0.4476 0.3862 1.0
C C86 8 0.0120 0.0627 0.1635 1.0
C C87 8 0.0145 0.2915 0.2421 0.536
C C88 8 0.0266 0.4730 0.3107 1.0
C C89 8 0.0287 0.3878 0.9702 1.0
C C90 8 0.0299 0.1127 0.8701 1.0
C C91 8 0.0312 0.0639 0.3180 1.0
C C92 8 0.0319 0.4049 0.4405 1.0
C C93 8 0.0415 0.3486 0.8915 1.0
C C94 8 0.0424 0.0637 0.2307 1.0
C C95 8 0.0545 0.1686 0.4832 1.0
C C96 8 0.0619 0.1462 0.8116 1.0
C C97 8 0.0625 0.2343 0.5030 1.0
C C98 8 0.0656 0.0668 0.3892 1.0
C C99 8 0.0679 0.4547 0.2903 1.0
C C100 8 0.0739 0.3885 0.4213 1.0
C C101 8 0.0757 0.1373 0.4163 1.0
C C102 8 0.0851 0.0982 0.7526 1.0
C C103 8 0.0862 0.3671 0.8637 1.0
C C104 8 0.0913 0.4138 0.3460 1.0
C C105 8 0.0925 0.2705 0.4581 1.0
C C106 8 0.0998 0.3428 0.4799 1.0
C C107 8 0.1022 0.3281 0.7863 1.0
C C108 8 0.1061 0.1735 0.3718 1.0
C C109 8 0.1147 0.2389 0.3925 1.0
C C110 8 0.1174 0.1313 0.6948 1.0
C C111 8 0.1209 0.4508 0.1801 1.0
C C112 8 0.1216 0.1388 0.0641 1.0
C C113 8 0.1286 0.4794 0.0910 1.0
C C114 8 0.1348 0.0849 0.6260 1.0
C C115 8 0.1436 0.3544 0.7510 1.0
C C116 8 0.1442 0.1923 0.0143 1.0
C C117 8 0.1628 0.3117 0.6807 1.0
C C118 8 0.1686 0.4510 0.0518 1.0
C C119 8 0.1690 0.1159 0.5711 1.0
C C120 8 0.1709 0.2447 0.2888 1.0
C C121 8 0.1789 0.1642 0.9569 1.0
C C122 8 0.1802 0.4814 0.9648 1.0
C C123 8 0.1838 0.0708 0.4987 1.0
C C124 8 0.1994 0.3439 0.6336 1.0
C C125 8 0.2015 0.2952 0.2541 1.0
C C126 8 0.2046 0.2155 0.9089 1.0
C C127 8 0.2129 0.0150 0.2795 1.0
C C128 8 0.2186 0.2998 0.5649 1.0
C C129 8 0.2198 0.4512 0.9263 1.0
C C130 8 0.2267 0.0473 0.1958 1.0
C C131 8 0.2331 0.2645 0.1921 1.0
C C132 8 0.2333 0.4825 0.8412 1.0
C C133 8 0.2379 0.1855 0.8501 1.0
C C134 4 0.0000 0.4841 0.7500 1.0
Cl Cl135 8 0.0519 0.2699 0.1623 1.0
O O136 8 0.0155 0.3767 0.5144 1.0
O O137 8 0.0261 0.1299 0.5292 1.0
O O138 8 0.0268 0.0578 0.0800 1.0
O O139 8 0.0834 0.4803 0.2136 1.0
O O140 8 0.1448 0.2767 0.3510 1.0
]
|
[0.358,0.334,0.278,0.331,0.407,0.28,0.251,0.421,0.271,0.405,0.36,0.819,0.594,0.638,0.212,0.264,0.797,0.177,0.372,0.569,1.0,0.6,0.437,0.416,0.339,0.274,0.266,0.258,0.236,0.164,0.164,0.149,0.135,0.134,0.125,0.124,0.104,0.091,0.089,0.087]
|
COD
|
2212456
|
C22H28N2O2
|
data_[H56C44N4O4]
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 [8.0180]
_cell_length_b [8.3400]
_cell_length_c [15.4860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C11NO]
_chemical_formula_sum '[H56 C44 N4 O4]'
_cell_volume [1028.1996]
_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 0.0170 0.7815 0.6001 1.0
H H1 2 0.0559 0.0144 0.6746 1.0
H H2 2 0.0627 0.6080 0.3957 1.0
H H3 2 0.0760 0.9427 0.9675 1.0
H H4 2 0.0797 0.4579 0.7564 1.0
H H5 2 0.0930 0.4095 0.6596 1.0
H H6 2 0.1046 0.6105 0.2072 1.0
H H7 2 0.1301 0.4559 0.9417 1.0
H H8 2 0.1329 0.3531 0.4625 1.0
H H9 2 0.1734 0.3000 0.7357 1.0
H H10 2 0.1738 0.0864 0.1638 1.0
H H11 2 0.1806 0.3747 0.2843 1.0
H H12 2 0.2114 0.9466 0.8476 1.0
H H13 2 0.2226 0.7093 0.2752 1.0
H H14 2 0.2299 0.0765 0.3863 1.0
H H15 2 0.2426 0.7609 0.5432 1.0
H H16 2 0.2454 0.7321 0.0942 1.0
H H17 2 0.2977 0.4745 0.3527 1.0
H H18 2 0.2999 0.2557 0.6084 1.0
H H19 2 0.3002 0.8082 0.9042 1.0
H H20 2 0.3067 0.8109 0.8034 1.0
H H21 2 0.3391 0.4837 0.1607 1.0
H H22 2 0.3789 0.0994 0.0723 1.0
H H23 2 0.3845 0.8190 0.1570 1.0
H H24 2 0.3979 0.3748 0.8981 1.0
H H25 2 0.4277 0.1310 0.2960 1.0
H H26 2 0.4576 0.5826 0.2290 1.0
H H27 2 0.4999 0.7007 0.4815 1.0
C C28 2 0.0149 0.3728 0.0406 1.0
C C29 2 0.0249 0.3779 0.4301 1.0
C C30 2 0.0259 0.2622 0.1070 1.0
C C31 2 0.0464 0.5064 0.3654 1.0
C C32 2 0.1390 0.3802 0.9860 1.0
C C33 2 0.1498 0.4087 0.7178 1.0
C C34 2 0.1643 0.1605 0.1185 1.0
C C35 2 0.1944 0.4780 0.3131 1.0
C C36 2 0.2090 0.6066 0.2458 1.0
C C37 2 0.2227 0.8479 0.5058 1.0
C C38 2 0.2390 0.8345 0.8489 1.0
C C39 2 0.2754 0.2787 0.9953 1.0
C C40 2 0.2872 0.1682 0.0638 1.0
C C41 2 0.3250 0.0122 0.3881 1.0
C C42 2 0.3455 0.8834 0.4461 1.0
C C43 2 0.3520 0.5853 0.1913 1.0
C C44 2 0.3563 0.7197 0.1261 1.0
C C45 2 0.3940 0.3211 0.6093 1.0
C C46 2 0.4038 0.2894 0.9370 1.0
C C47 2 0.4138 0.4508 0.6647 1.0
C C48 2 0.4432 0.0447 0.3341 1.0
C C49 2 0.4858 0.7891 0.4447 1.0
N N50 2 0.0926 0.9282 0.5094 1.0
N N51 2 0.4775 0.6914 0.0646 1.0
O O52 2 0.0884 0.7424 0.8364 1.0
O O53 2 0.3033 0.4958 0.7202 1.0
]
|
[0.269,0.223,0.188,0.245,0.27,0.304,0.279,0.237,0.354,0.306,0.485,0.381,0.174,0.293,0.515,0.496,0.384,0.551,0.241,0.557,1.0,0.645,0.352,0.337,0.293,0.213,0.204,0.144,0.14,0.134,0.119,0.118,0.115,0.114,0.106,0.105,0.103,0.093,0.092,0.081]
|
COD
|
2238438
|
C37H32F2N2O2
|
data_[H128C148N8O8F8]
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 [8.5161]
_cell_length_b [16.8176]
_cell_length_c [20.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H32C37N2(OF)2]
_chemical_formula_sum '[H128 C148 N8 O8 F8]'
_cell_volume [2895.5331]
_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 0.0228 0.1939 0.4336 1.0
H H1 4 0.0232 0.5475 0.8622 0.137
H H2 4 0.0295 0.1753 0.1562 1.0
H H3 4 0.0316 0.6607 0.6991 1.0
H H4 4 0.0357 0.0872 0.3205 1.0
H H5 4 0.0466 0.2213 0.0501 1.0
H H6 4 0.0474 0.6706 0.5880 1.0
H H7 4 0.0499 0.6322 0.9480 1.0
H H8 4 0.0737 0.7051 0.1382 1.0
H H9 4 0.0888 0.0992 0.8391 1.0
H H10 4 0.0938 0.0090 0.1087 1.0
H H11 4 0.1379 0.1812 0.9308 1.0
H H12 4 0.1670 0.0330 0.0000 0.059
H H13 4 0.2063 0.1722 0.7613 1.0
H H14 4 0.2219 0.6834 0.8429 1.0
H H15 4 0.2247 0.6025 0.0438 1.0
H H16 4 0.2481 0.7356 0.7403 1.0
H H17 4 0.2612 0.5178 0.4082 1.0
H H18 4 0.2630 0.1903 0.3931 1.0
H H19 4 0.2679 0.5218 0.2476 1.0
H H20 4 0.2735 0.2245 0.5260 1.0
H H21 4 0.2852 0.5582 0.1789 1.0
H H22 4 0.3015 0.1836 0.8334 1.0
H H23 4 0.3246 0.0318 0.6936 1.0
H H24 4 0.3420 0.0977 0.4640 0.863
H H25 4 0.3692 0.0129 0.5497 1.0
H H26 4 0.3845 0.5142 0.8232 1.0
H H27 4 0.4265 0.6820 0.9286 1.0
H H28 4 0.4284 0.6267 0.4232 1.0
H H29 4 0.4496 0.5670 0.7252 1.0
H H30 4 0.4646 0.0653 0.3526 1.0
H H31 4 0.4929 0.6837 0.5258 1.0
H H32 4 0.4991 0.0085 0.8269 1.0
H H33 4 0.3960 0.6312 0.6148 0.941
C C34 4 0.0260 0.2172 0.3906 1.0
C C35 4 0.0457 0.1931 0.8975 1.0
C C36 4 0.0666 0.1554 0.8324 1.0
C C37 4 0.0950 0.5328 0.8996 1.0
C C38 4 0.1094 0.5855 0.9514 1.0
C C39 4 0.1254 0.1948 0.1468 1.0
C C40 4 0.1360 0.2242 0.0831 1.0
C C41 4 0.1462 0.0950 0.3424 1.0
C C42 4 0.1632 0.1823 0.3622 1.0
C C43 4 0.1667 0.0416 0.2270 1.0
C C44 4 0.1764 0.0369 0.3998 1.0
C C45 4 0.1995 0.5071 0.6197 1.0
C C46 4 0.2009 0.1941 0.8046 1.0
C C47 4 0.2128 0.5679 0.0080 1.0
C C48 4 0.2342 0.5115 0.5032 1.0
C C49 4 0.2531 0.0851 0.2884 1.0
C C50 4 0.2581 0.1957 0.1941 1.0
C C51 4 0.2679 0.0048 0.1825 1.0
C C52 4 0.2695 0.5424 0.5662 1.0
C C53 4 0.2719 0.2435 0.5685 1.0
C C54 4 0.2799 0.0519 0.4583 1.0
C C55 4 0.2847 0.1741 0.2673 1.0
C C56 4 0.2894 0.5409 0.4496 1.0
C C57 4 0.2982 0.0006 0.5114 1.0
C C58 4 0.3191 0.7049 0.8372 1.0
C C59 4 0.3288 0.5206 0.2124 1.0
C C60 4 0.3335 0.7365 0.7752 1.0
C C61 4 0.3685 0.6087 0.5730 1.0
C C62 4 0.3877 0.6056 0.4587 1.0
C C63 4 0.3982 0.2294 0.1787 1.0
C C64 4 0.4080 0.0403 0.3128 1.0
C C65 4 0.4094 0.2386 0.6165 1.0
C C66 4 0.4265 0.6395 0.5201 1.0
C C67 4 0.4399 0.5128 0.7088 1.0
C C68 4 0.4411 0.7048 0.8888 1.0
C C69 4 0.4631 0.1994 0.2902 1.0
C C70 4 0.4767 0.7315 0.2677 1.0
N N71 4 0.1733 0.2200 0.2993 1.0
N N72 4 0.4942 0.5415 0.2382 1.0
O O73 4 0.0225 0.0395 0.2140 1.0
O O74 4 0.4684 0.7003 0.1529 1.0
F F75 4 0.4060 0.6403 0.6341 0.059
F F76 4 0.0043 0.0534 0.6562 0.863
F F77 4 0.1369 0.0523 0.9943 0.941
F F78 4 0.3741 0.1167 0.4695 0.137
]
|
[0.235,0.224,0.273,0.239,0.228,0.318,0.146,0.291,0.242,0.245,0.26,0.175,0.131,0.241,0.504,0.358,0.266,0.504,0.432,0.505,1.0,0.555,0.471,0.456,0.453,0.444,0.434,0.417,0.412,0.343,0.332,0.313,0.308,0.286,0.283,0.282,0.274,0.261,0.259,0.255]
|
COD
|
2226925
|
C19H20N6NiS2
|
data_[Ni4H80C76S8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [12.4310]
_cell_length_b [12.8050]
_cell_length_c [13.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH20C19(SN3)2]
_chemical_formula_sum '[Ni4 H80 C76 S8 N24]'
_cell_volume [2113.5474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.1894 0.2500 1.0
H H1 8 0.0318 0.3521 0.5653 1.0
H H2 8 0.0431 0.4673 0.3394 1.0
H H3 8 0.0766 0.0361 0.8442 1.0
H H4 8 0.0770 0.4250 0.1870 0.5
H H5 8 0.0774 0.4343 0.4995 1.0
H H6 8 0.1252 0.4236 0.1118 0.5
H H7 8 0.1453 0.4995 0.2043 0.5
H H8 8 0.1585 0.3568 0.5681 1.0
H H9 8 0.1631 0.1851 0.6129 1.0
H H10 8 0.1657 0.1016 0.9980 1.0
H H11 8 0.1718 0.3803 0.2206 0.5
H H12 8 0.2066 0.0094 0.6349 1.0
C C13 8 0.0029 0.4103 0.1942 1.0
C C14 8 0.0706 0.2880 0.4414 1.0
C C15 8 0.0860 0.3646 0.5261 1.0
C C16 8 0.0951 0.0091 0.3988 1.0
C C17 8 0.0970 0.1750 0.4640 1.0
C C18 8 0.1228 0.4304 0.1815 0.5
C C19 8 0.1469 0.1393 0.5586 1.0
C C20 8 0.1477 0.0311 0.9910 1.0
C C21 8 0.1726 0.0348 0.5717 1.0
C C22 8 0.2400 0.1951 0.2018 1.0
S S23 8 0.1379 0.2888 0.8194 1.0
N N24 8 0.0361 0.3085 0.3486 1.0
N N25 8 0.0698 0.1096 0.3847 1.0
N N26 8 0.1547 0.1812 0.2192 1.0
]
|
[0.351,0.456,0.474,0.599,0.305,0.171,0.733,0.522,0.289,0.224,0.224,0.577,0.444,0.421,0.248,0.545,0.367,0.843,0.646,0.989,1.0,0.922,0.555,0.471,0.467,0.44,0.408,0.382,0.378,0.36,0.348,0.348,0.336,0.33,0.325,0.302,0.302,0.227,0.207,0.205]
|
COD
|
2237036
|
C16H13FO2S
|
data_[H26C32S2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0407]
_cell_length_b [8.0838]
_cell_length_c [11.3517]
_cell_angle_alpha [80.1260]
_cell_angle_beta [85.0910]
_cell_angle_gamma [66.7730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C16SO2F]
_chemical_formula_sum '[H26 C32 S2 O4 F2]'
_cell_volume [667.8754]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0244 0.9798 0.6342 1.0
H H1 2 0.0899 0.9548 0.8371 1.0
H H2 2 0.1117 0.6401 0.7292 1.0
H H3 2 0.1527 0.4950 0.1745 1.0
H H4 2 0.2203 0.5264 0.9221 1.0
H H5 2 0.3726 0.8971 0.1989 1.0
H H6 2 0.3822 0.7931 0.6123 1.0
H H7 2 0.3864 0.8800 0.9933 1.0
H H8 2 0.4049 0.9292 0.6908 1.0
H H9 2 0.4114 0.2057 0.0589 1.0
H H10 2 0.4659 0.6765 0.9629 1.0
H H11 2 0.4754 0.7815 0.3932 1.0
H H12 2 0.4915 0.7141 0.7343 1.0
C C13 2 0.0101 0.9159 0.3272 1.0
C C14 2 0.0265 0.7721 0.1561 1.0
C C15 2 0.0276 0.0706 0.7916 1.0
C C16 2 0.1006 0.7421 0.3863 1.0
C C17 2 0.1178 0.5988 0.2137 1.0
C C18 2 0.1563 0.5846 0.3336 1.0
C C19 2 0.2169 0.5314 0.7433 1.0
C C20 2 0.2398 0.5135 0.5269 1.0
C C21 2 0.2460 0.4376 0.4271 1.0
C C22 2 0.2817 0.4630 0.8580 1.0
C C23 2 0.3071 0.4398 0.6479 1.0
C C24 2 0.4351 0.3033 0.8816 1.0
C C25 2 0.4614 0.2808 0.6709 1.0
C C26 2 0.4636 0.8097 0.6644 1.0
C C27 2 0.4766 0.7873 0.2134 1.0
C C28 2 0.4954 0.7681 0.9929 1.0
S S29 2 0.3312 0.2034 0.4162 1.0
O O30 2 0.1525 0.7000 0.5037 1.0
O O31 2 0.2152 0.1796 0.3302 1.0
F F32 2 0.0154 0.2080 0.9607 1.0
]
|
[0.248,0.272,0.298,0.284,0.525,0.25,0.345,0.373,0.237,0.638,0.408,0.269,0.54,0.523,0.345,0.223,0.523,0.334,0.552,0.391,1.0,0.911,0.743,0.596,0.408,0.342,0.273,0.27,0.25,0.246,0.244,0.243,0.241,0.24,0.22,0.219,0.217,0.211,0.211,0.21]
|
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