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
|
2217675
|
C12H13Cl2HgN3
|
data_[Hg4H52C48N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4083]
_cell_length_b [12.8278]
_cell_length_c [15.7162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH13C12N3Cl2]
_chemical_formula_sum '[Hg4 H52 C48 N12 Cl8]'
_cell_volume [1439.4203]
_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 0.0056 0.6942 0.1265 1.0
H H1 4 0.0246 0.0779 0.1578 1.0
H H2 4 0.0385 0.5413 0.8007 1.0
H H3 4 0.0638 0.1420 0.5671 0.794
H H4 4 0.2152 0.6912 0.8560 1.0
H H5 4 0.2241 0.2228 0.1688 1.0
H H6 4 0.2562 0.0093 0.9335 1.0
H H7 4 0.2764 0.1847 0.0914 1.0
H H8 4 0.3397 0.0839 0.6601 1.0
H H9 4 0.3469 0.6399 0.6761 1.0
H H10 4 0.3514 0.2401 0.5615 0.206
H H11 4 0.4135 0.1522 0.6053 1.0
H H12 4 0.4387 0.7081 0.0229 1.0
H H13 4 0.4462 0.5235 0.6037 1.0
H H14 4 0.4806 0.5763 0.1329 1.0
C C15 4 0.0004 0.6592 0.4578 1.0
C C16 4 0.0530 0.5898 0.4107 1.0
C C17 4 0.1294 0.5482 0.8685 1.0
C C18 4 0.1809 0.2192 0.0981 1.0
C C19 4 0.2194 0.5381 0.4646 1.0
C C20 4 0.2343 0.6383 0.9010 1.0
C C21 4 0.2715 0.6270 0.6077 1.0
C C22 4 0.2828 0.0198 0.5282 1.0
C C23 4 0.3089 0.1102 0.5952 1.0
C C24 4 0.3317 0.5573 0.5652 1.0
C C25 4 0.3658 0.6482 0.9995 1.0
C C26 4 0.3916 0.5697 0.0649 1.0
N N27 4 0.1087 0.6777 0.5551 1.0
N N28 4 0.1533 0.0296 0.4307 1.0
N N29 4 0.1464 0.1740 0.5549 0.794
N N30 4 0.2523 0.2086 0.5593 0.206
Cl Cl31 4 0.2053 0.2109 0.8367 1.0
Cl Cl32 4 0.3084 0.6372 0.2657 1.0
]
|
[0.393,0.139,0.29,0.297,0.166,0.277,0.158,0.207,0.153,0.427,0.264,0.423,0.391,0.52,0.423,0.247,0.299,0.457,0.25,0.568,1.0,0.993,0.702,0.681,0.597,0.583,0.566,0.494,0.485,0.485,0.459,0.413,0.41,0.408,0.401,0.39,0.381,0.372,0.362,0.359]
|
COD
|
2108812
|
C31H39NO3
|
data_[H153.22C124N4O12.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3861]
_cell_length_b [13.4799]
_cell_length_c [32.6933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H153.22C124N4O12.0]
_chemical_formula_sum '[H153.22 C124 N4 O12.0]'
_cell_volume [2814.3697]
_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 0.0005 0.9824 0.1437 0.356
H H1 4 0.0037 0.7668 0.1363 0.146
H H2 4 0.0047 0.4381 0.6860 0.305
H H3 4 0.0089 0.3456 0.5813 0.146
H H4 4 0.0109 0.3556 0.5759 0.356
H H5 4 0.0113 0.0670 0.8097 0.193
H H6 4 0.0141 0.8638 0.2456 0.193
H H7 4 0.0145 0.1323 0.3532 0.305
H H8 4 0.0179 0.8776 0.1507 0.146
H H9 4 0.0180 0.3490 0.2480 0.356
H H10 4 0.0226 0.8146 0.1532 0.356
H H11 4 0.0229 0.1481 0.0670 1.0
H H12 4 0.0311 0.1163 0.3475 0.356
H H13 4 0.0320 0.1009 0.3421 0.193
H H14 4 0.0332 0.0847 0.7848 0.305
H H15 4 0.0343 0.7420 0.0431 1.0
H H16 4 0.0355 0.5802 0.7069 0.356
H H17 4 0.0439 0.1137 0.6737 0.146
H H18 4 0.0456 0.3765 0.2565 0.305
H H19 4 0.0463 0.4671 0.6982 0.146
H H20 4 0.0496 0.9601 0.1999 0.305
H H21 4 0.0506 0.6068 0.7355 0.146
H H22 4 0.0511 0.3106 0.3540 0.193
H H23 4 0.0511 0.6145 0.3259 0.146
H H24 4 0.0522 0.5816 0.8452 0.305
H H25 4 0.0528 0.0381 0.9451 0.193
H H26 4 0.0554 0.0525 0.7275 0.146
H H27 4 0.0577 0.3578 0.1803 0.193
H H28 4 0.0604 0.1504 0.9973 1.0
H H29 4 0.0615 0.3896 0.5885 0.305
H H30 4 0.0665 0.0785 0.3354 0.146
H H31 4 0.0686 0.4611 0.1190 0.146
H H32 4 0.0703 0.4216 0.6764 0.356
H H33 4 0.0722 0.7324 0.4899 1.0
H H34 4 0.0742 0.0125 0.9520 0.305
H H35 4 0.0782 0.5722 0.8643 0.146
H H36 4 0.0797 0.9595 0.1881 0.356
H H37 4 0.0808 0.7673 0.6612 0.146
H H38 4 0.0845 0.3595 0.2496 0.146
H H39 4 0.0861 0.0375 0.7422 0.305
H H40 4 0.0861 0.7426 0.6576 0.305
H H41 4 0.0865 0.7085 0.6606 0.356
H H42 4 0.0902 0.3165 0.1707 0.146
H H43 4 0.0925 0.0331 0.7570 0.356
H H44 4 0.0936 0.3641 0.9525 1.0
H H45 4 0.0985 0.8793 0.7216 0.356
H H46 4 0.1002 0.4381 0.6051 0.193
H H47 4 0.1006 0.9686 0.1531 0.305
H H48 4 0.1017 0.3302 0.1883 0.356
H H49 4 0.1032 0.9486 0.2043 0.193
H H50 4 0.1059 0.6213 0.8603 0.356
H H51 4 0.1071 0.6844 0.3449 0.356
H H52 4 0.1103 0.3502 0.3886 0.146
H H53 4 0.1149 0.4940 0.1133 0.356
H H54 4 0.1159 0.6996 0.3264 0.305
H H55 4 0.1210 0.5009 0.1077 0.193
H H56 4 0.1251 0.5130 0.1043 0.305
H H57 4 0.1263 0.0534 0.7677 0.193
H H58 4 0.1263 0.9630 0.9643 0.146
H H59 4 0.1270 0.7953 0.3536 0.305
H H60 4 0.1308 0.9793 0.9634 0.356
H H61 4 0.1321 0.6938 0.3572 0.146
H H62 4 0.1336 0.3327 0.3612 0.305
H H63 4 0.1341 0.2627 0.1222 0.193
H H64 4 0.1374 0.5972 0.8516 0.193
H H65 4 0.1462 0.3631 0.1797 0.305
H H66 4 0.1502 0.5442 0.8199 0.146
H H67 4 0.1520 0.8589 0.7133 0.305
H H68 4 0.1532 0.4918 0.3191 0.356
H H69 4 0.1545 0.7980 0.3407 0.356
H H70 4 0.1549 0.5229 0.2353 0.146
H H71 4 0.1569 0.5438 0.2211 0.356
H H72 4 0.1588 0.6731 0.3124 0.193
H H73 4 0.1650 0.6448 0.5085 1.0
H H74 4 0.1678 0.8953 0.7051 0.146
H H75 4 0.1697 0.7415 0.6509 0.193
H H76 4 0.1717 0.9461 0.1582 0.193
H H77 4 0.1724 0.7287 0.3024 0.356
H H78 4 0.1734 0.8751 0.1778 0.305
H H79 4 0.1747 0.1686 0.1492 0.193
H H80 4 0.1765 0.3860 0.9083 1.0
H H81 4 0.1772 0.5122 0.8154 0.305
H H82 4 0.1775 0.4730 0.3640 0.193
H H83 4 0.1780 0.5238 0.9790 1.0
H H84 4 0.1802 0.0683 0.7683 0.146
H H85 4 0.1812 0.8011 0.3069 0.305
H H86 4 0.1856 0.0339 0.8014 0.356
H H87 4 0.1935 0.8674 0.7059 0.193
H H88 4 0.1935 0.8702 0.6650 0.146
H H89 4 0.1941 0.5164 0.2122 0.305
H H90 4 0.1945 0.7017 0.3109 0.146
H H91 4 0.2021 0.2798 0.9272 1.0
H H92 4 0.2077 0.6576 0.2209 0.356
H H93 4 0.2095 0.1598 0.5692 1.0
H H94 4 0.2099 0.6320 0.2167 0.305
H H95 4 0.2114 0.6293 0.2087 0.193
H H96 4 0.2151 0.4091 0.7571 0.356
H H97 4 0.2189 0.7740 0.6306 0.356
H H98 4 0.2196 0.5077 0.8626 0.305
H H99 4 0.2212 0.6345 0.2313 0.146
H H100 4 0.2226 0.6951 0.9790 1.0
H H101 4 0.2290 0.5172 0.1964 0.193
H H102 4 0.2328 0.8586 0.1875 0.193
H H103 4 0.2331 0.7574 0.3420 0.193
H H104 4 0.2337 0.3396 0.1347 0.356
H H105 4 0.2351 0.5252 0.8192 0.193
H H106 4 0.2358 0.8025 0.6269 0.146
H H107 4 0.2377 0.0221 0.8085 0.193
H H108 4 0.2387 0.2679 0.1243 0.305
H H109 4 0.2391 0.4228 0.7723 0.146
H H110 4 0.2402 0.3324 0.3926 0.356
H H111 4 0.2404 0.7739 0.2946 0.193
H H112 4 0.2434 0.0136 0.0689 1.0
H H113 4 0.2439 0.0268 0.7787 0.305
H H114 4 0.2470 0.5636 0.2548 0.305
H H115 4 0.2490 0.5485 0.2424 0.193
H H116 4 0.2498 0.1722 0.1514 0.305
C C117 4 0.0070 0.4350 0.7160 0.305
C C118 4 0.0110 0.0230 0.3945 0.356
C C119 4 0.0130 0.8101 0.0442 1.0
C C120 4 0.0130 0.9210 0.7905 0.193
C C121 4 0.0150 0.0310 0.3984 0.305
C C122 4 0.0250 0.0130 0.3929 0.193
C C123 4 0.0330 0.4600 0.7279 0.146
C C124 4 0.0380 0.4551 0.3302 0.356
C C125 4 0.0391 0.9078 0.4552 1.0
C C126 4 0.0430 0.4270 0.7059 0.356
C C127 4 0.0450 0.0550 0.7570 0.146
C C128 4 0.0460 0.9510 0.8944 0.193
C C129 4 0.0480 -0.0000 0.3887 0.146
C C130 4 0.0520 0.5106 0.4533 1.0
C C131 4 0.0590 0.0280 0.7856 0.356
C C132 4 0.0590 0.2850 0.1823 0.193
C C133 4 0.0620 0.8479 0.8302 0.193
C C134 4 0.0650 0.9240 0.1748 0.305
C C135 4 0.0710 0.3290 0.3618 0.146
C C136 4 0.0760 0.9103 0.9076 0.305
C C137 4 0.0780 0.3530 0.3301 0.193
C C138 4 0.0790 0.3100 0.2576 0.193
C C139 4 0.0850 0.6830 0.3300 0.146
C C140 4 0.0862 0.6204 0.4507 1.0
C C141 4 0.0920 0.5960 0.8367 0.146
C C142 4 0.0930 0.7700 0.3269 0.305
C C143 4 0.0960 0.7410 0.3272 0.356
C C144 4 0.0960 0.7922 0.8502 0.305
C C145 4 0.0980 0.1030 0.3732 0.305
C C146 4 0.0980 0.0300 0.7713 0.305
C C147 4 0.0990 0.3490 0.3353 0.356
C C148 4 0.1000 0.0970 0.3713 0.356
C C149 4 0.1040 0.8710 0.7654 0.146
C C150 4 0.1060 0.0260 0.7940 0.193
C C151 4 0.1080 0.8850 0.9110 0.146
C C152 4 0.1100 0.2470 0.1786 0.146
C C153 4 0.1120 0.3000 0.2561 0.356
C C154 4 0.1130 0.7920 0.8435 0.146
C C155 4 0.1140 0.9921 0.4306 0.356
C C156 4 0.1140 0.8860 0.9164 0.356
C C157 4 0.1150 0.8469 0.7819 0.356
C C158 4 0.1160 0.0730 0.3630 0.193
C C159 4 0.1190 0.8430 0.7743 0.305
C C160 4 0.1260 0.2600 0.1825 0.356
C C161 4 0.1270 0.9070 0.1810 0.193
C C162 4 0.1280 0.0700 0.3615 0.146
C C163 4 0.1280 0.2910 0.1824 0.305
C C164 4 0.1290 0.7723 0.8552 0.356
C C165 4 0.1310 0.3216 0.2609 0.305
C C166 4 0.1340 0.2520 0.2241 0.193
C C167 4 0.1340 0.8060 0.7977 0.146
C C168 4 0.1370 0.0099 0.9242 0.193
C C169 4 0.1370 0.9718 0.0598 1.0
C C170 4 0.1370 0.9855 0.4274 0.305
C C171 4 0.1400 0.9883 0.4269 0.146
C C172 4 0.1470 0.3700 0.3357 0.305
C C173 4 0.1470 0.8490 0.7671 0.193
C C174 4 0.1490 0.9719 0.4234 0.193
C C175 4 0.1580 0.9835 0.9320 0.305
C C176 4 0.1610 0.8370 0.7404 0.356
C C177 4 0.1620 0.2880 0.2960 0.193
C C178 4 0.1640 0.7440 0.3166 0.193
C C179 4 0.1640 0.3010 0.2536 0.146
C C180 4 0.1650 0.2920 0.2972 0.356
C C181 4 0.1670 0.8681 0.0594 1.0
C C182 4 0.1690 0.9092 0.8637 0.193
C C183 4 0.1720 0.3467 0.4694 1.0
C C184 4 0.1780 0.7820 0.8068 0.305
C C185 4 0.1850 0.5510 0.8401 0.305
C C186 4 0.1860 0.2400 0.1480 0.193
C C187 4 0.1880 0.2640 0.2278 0.305
C C188 4 0.1880 0.9540 0.9381 0.146
C C189 4 0.1890 0.8180 0.7351 0.305
C C190 4 0.1890 0.8510 0.7272 0.146
C C191 4 0.1900 0.7800 0.8090 0.356
C C192 4 0.1950 0.2350 0.2213 0.146
C C193 4 0.1960 0.3010 0.3005 0.305
C C194 4 0.1960 0.8673 0.8773 0.305
C C195 4 0.1980 0.2370 0.2266 0.356
C C196 4 0.1990 0.4492 0.4686 1.0
C C197 4 0.2000 0.8720 0.8727 0.146
C C198 4 0.2010 0.7910 0.8007 0.193
C C199 4 0.2010 0.9600 0.9398 0.356
C C200 4 0.2018 0.3496 0.9331 1.0
C C201 4 0.2080 0.8030 0.6558 0.146
C C202 4 0.2140 0.6709 0.8644 0.356
C C203 4 0.2180 0.8576 0.8811 0.356
C C204 4 0.2210 0.4330 0.7150 0.193
C C205 4 0.2230 0.7190 0.6492 0.356
C C206 4 0.2290 0.7570 0.6510 0.305
C C207 4 0.2310 0.8280 0.7288 0.193
C C208 4 0.2340 0.4300 0.7260 0.305
C C209 4 0.2340 0.6860 0.8359 0.146
C C210 4 0.2350 0.4330 0.3424 0.193
C C211 4 0.2410 0.4070 0.7282 0.356
C C212 4 0.2430 0.4280 0.7430 0.146
C C213 4 0.2490 0.2800 0.2918 0.146
N N214 4 0.0635 0.6667 0.4922 1.0
O O215 4 0.1080 0.2830 0.6555 0.146
O O216 4 0.1110 0.3040 0.6505 0.193
O O217 4 0.0460 0.2420 0.6362 0.305
O O218 4 0.0980 0.2710 0.6404 0.356
O O219 4 0.1456 0.3838 0.0497 1.0
O O220 4 0.1554 0.8681 0.4819 1.0
]
|
[0.257,0.303,0.213,0.262,0.173,0.173,0.233,0.252,0.116,0.179,0.237,0.158,0.165,0.216,0.378,0.241,0.231,0.231,0.3,0.261,1.0,0.945,0.939,0.836,0.803,0.796,0.759,0.745,0.727,0.726,0.677,0.636,0.508,0.428,0.417,0.409,0.391,0.39,0.345,0.34]
|
COD
|
2223859
|
C6H6N2O2
|
data_[H24C24N8O8]
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 [3.8650]
_cell_length_b [6.6900]
_cell_length_c [24.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C3NO]
_chemical_formula_sum '[H24 C24 N8 O8]'
_cell_volume [644.3527]
_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 0.0001 0.7530 0.4589 1.0
H H1 4 0.0959 0.7714 0.9524 1.0
H H2 4 0.1049 0.5089 0.7357 1.0
H H3 4 0.1133 0.2406 0.1302 1.0
H H4 4 0.1955 0.1385 0.7883 1.0
H H5 4 0.2431 0.9861 0.2359 1.0
C C6 4 0.0035 0.1326 0.1140 1.0
C C7 4 0.0633 0.6393 0.4399 1.0
C C8 4 0.1405 0.0165 0.7699 1.0
C C9 4 0.1459 0.8493 0.8516 1.0
C C10 4 0.2013 0.6623 0.9360 1.0
C C11 4 0.2398 0.3310 0.3825 1.0
N N12 4 0.0843 0.4761 0.3563 1.0
N N13 4 0.2131 0.4918 0.4658 1.0
O O14 4 0.0298 0.4753 0.6289 1.0
O O15 4 0.2484 0.1514 0.3018 1.0
]
|
[0.268,0.216,0.298,0.306,0.158,0.484,0.296,0.319,0.189,0.478,0.971,0.439,0.299,0.351,0.352,0.4,0.539,0.58,0.559,0.152,1.0,0.797,0.671,0.568,0.544,0.505,0.394,0.29,0.283,0.273,0.229,0.219,0.213,0.198,0.181,0.174,0.165,0.162,0.145,0.136]
|
COD
|
2240537
|
C22H18Cl4NPPt
|
data_[P4H72Pt4C88N4Cl16]
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
Pt 2.2800 1.3500 0.8050
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 [13.9280]
_cell_length_b [9.2371]
_cell_length_c [17.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH18PtC22NCl4]
_chemical_formula_sum '[P4 H72 Pt4 C88 N4 Cl16]'
_cell_volume [2244.5448]
_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 0.2947 0.2228 0.5949 1.0
H H1 4 0.0150 0.5107 0.8553 1.0
H H2 4 0.0622 0.5909 0.6272 1.0
H H3 4 0.0670 0.6413 0.9685 1.0
H H4 4 0.0807 0.2186 0.3433 1.0
H H5 4 0.1089 0.1382 0.0922 1.0
H H6 4 0.1808 0.7315 0.1678 1.0
H H7 4 0.1829 0.5425 0.0709 1.0
H H8 4 0.1941 0.1800 0.9451 1.0
H H9 4 0.1953 0.7200 0.8420 1.0
H H10 4 0.2065 0.6182 0.3131 1.0
H H11 4 0.2999 0.5164 0.9184 1.0
H H12 4 0.3242 0.1220 0.3166 1.0
H H13 4 0.3449 0.7213 0.6728 1.0
H H14 4 0.3670 0.1179 0.9733 1.0
H H15 4 0.3676 0.7022 0.0209 1.0
H H16 4 0.3941 0.0071 0.1381 1.0
H H17 4 0.4687 0.0960 0.2725 1.0
H H18 4 0.4899 0.6374 0.5745 1.0
Pt Pt19 4 0.3443 0.0849 0.6961 1.0
C C20 4 0.0623 0.0296 0.3966 1.0
C C21 4 0.0931 0.5475 0.9638 1.0
C C22 4 0.1009 0.1660 0.3897 1.0
C C23 4 0.1296 0.5704 0.6294 1.0
C C24 4 0.1573 0.0655 0.1085 1.0
C C25 4 0.1620 0.0112 0.5249 1.0
C C26 4 0.1687 0.2259 0.4500 1.0
C C27 4 0.1712 0.6794 0.3436 1.0
C C28 4 0.2001 0.6758 0.6533 1.0
C C29 4 0.2002 0.1489 0.5183 1.0
C C30 4 0.2562 0.0950 0.1117 1.0
C C31 4 0.2971 0.6479 0.6564 1.0
C C32 4 0.3265 0.5121 0.6357 1.0
C C33 4 0.3589 0.5261 0.9005 1.0
C C34 4 0.3729 0.0547 0.3406 1.0
C C35 4 0.4050 0.2329 0.5575 1.0
C C36 4 0.4172 0.1839 0.9963 1.0
C C37 4 0.4245 0.7104 0.0002 1.0
C C38 4 0.4323 0.6246 0.9362 1.0
C C39 4 0.4599 0.0380 0.3143 1.0
C C40 4 0.4811 0.1374 0.5928 1.0
C C41 4 0.4972 0.6956 0.5323 1.0
N N42 4 0.4693 0.0549 0.6552 1.0
Cl Cl43 4 0.0453 0.6743 0.3025 1.0
Cl Cl44 4 0.1975 0.6185 0.4386 1.0
Cl Cl45 4 0.2003 0.1294 0.7348 1.0
Cl Cl46 4 0.4005 0.5605 0.3066 1.0
]
|
[0.598,0.328,0.342,0.226,0.288,0.198,0.726,0.481,0.804,0.449,0.97,0.269,0.678,0.147,0.381,0.749,0.747,0.678,0.25,0.481,1.0,0.95,0.949,0.814,0.72,0.711,0.57,0.563,0.537,0.532,0.529,0.482,0.478,0.474,0.466,0.464,0.462,0.458,0.458,0.456]
|
COD
|
2109068
|
C24H30I2N2S
|
data_[H60C48S2I4N4]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9170]
_cell_length_b [11.6457]
_cell_length_c [15.0306]
_cell_angle_alpha [67.3580]
_cell_angle_beta [83.9530]
_cell_angle_gamma [72.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30C24S(IN)2]
_chemical_formula_sum '[H60 C48 S2 I4 N4]'
_cell_volume [1216.7252]
_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 0.0250 0.9290 0.1340 1.0
H H1 2 0.0405 0.0031 0.5881 0.497
H H2 2 0.0437 0.4298 0.8809 1.0
H H3 2 0.0565 0.0583 0.4732 0.497
H H4 2 0.0836 0.9749 0.2104 1.0
H H5 2 0.1484 0.0066 0.6160 0.503
H H6 2 0.1813 0.0813 0.5380 0.497
H H7 2 0.1930 0.0722 0.5048 0.503
H H8 2 0.2224 0.9415 0.9323 0.503
H H9 2 0.2234 0.4793 0.0569 1.0
H H10 2 0.2303 0.9119 0.1475 1.0
H H11 2 0.2492 0.9249 0.3977 0.497
H H12 2 0.2568 0.5521 0.9451 1.0
H H13 2 0.2951 0.0273 0.7616 0.503
H H14 2 0.3030 0.3400 0.8010 1.0
H H15 2 0.3041 0.0056 0.7330 0.497
H H16 2 0.3248 0.0546 0.0061 1.0
H H17 2 0.3292 0.0456 0.5869 0.503
H H18 2 0.3297 0.9294 0.8935 0.497
H H19 2 0.3309 0.9377 0.4196 0.503
H H20 2 0.3409 0.1025 0.1894 0.503
H H21 2 0.3411 0.4773 0.2407 0.503
H H22 2 0.3417 0.1612 0.2637 0.497
H H23 2 0.3456 0.5748 0.0254 1.0
H H24 2 0.3472 0.3825 0.2547 0.497
H H25 2 0.3546 0.2709 0.2436 0.503
H H26 2 0.3619 0.7886 0.9764 0.497
H H27 2 0.3715 0.2202 0.0897 0.497
H H28 2 0.3825 0.4942 0.2808 0.497
H H29 2 0.3859 0.2684 0.6478 0.503
H H30 2 0.3933 0.4148 0.4493 0.497
H H31 2 0.3938 0.7484 0.3308 0.497
H H32 2 0.4004 0.8244 0.9443 0.503
H H33 2 0.4011 0.0457 0.2236 0.497
H H34 2 0.4059 0.7889 0.3272 0.503
H H35 2 0.4121 0.0413 0.8351 0.503
H H36 2 0.4164 0.1908 0.8499 1.0
H H37 2 0.4180 0.9928 0.6408 0.497
H H38 2 0.4215 0.4464 0.4451 0.503
H H39 2 0.4291 0.3586 0.6153 0.497
H H40 2 0.4336 0.0411 0.2940 0.503
H H41 2 0.4340 0.2090 0.6657 0.497
H H42 2 0.4371 0.2961 0.8885 1.0
H H43 2 0.4492 0.2937 0.1387 0.497
H H44 2 0.4502 0.5482 0.2753 0.503
H H45 2 0.4549 0.2826 0.1435 0.503
H H46 2 0.4554 0.5361 0.7884 0.503
H H47 2 0.4718 0.5794 0.7766 0.497
H H48 2 0.4915 0.6363 0.3841 0.503
C C49 2 0.0054 0.4839 0.5475 0.771
C C50 2 0.0104 0.5549 0.4925 0.229
C C51 2 0.0551 0.3462 0.9295 1.0
C C52 2 0.0611 0.7961 0.9338 1.0
C C53 2 0.0802 0.6717 0.0047 1.0
C C54 2 0.0893 0.1003 0.0707 1.0
C C55 2 0.1087 0.9674 0.1473 1.0
C C56 2 0.1226 0.0203 0.5344 0.497
C C57 2 0.2062 0.2453 0.9327 1.0
C C58 2 0.2109 0.7948 0.7852 1.0
C C59 2 0.2211 0.1240 0.0034 1.0
C C60 2 0.2404 0.5598 0.0083 1.0
C C61 2 0.2436 0.0127 0.5686 0.503
C C62 2 0.2628 0.8926 0.5404 0.497
C C63 2 0.3044 0.8891 0.8983 0.503
C C64 2 0.3067 0.8653 0.4572 0.497
C C65 2 0.3377 0.8779 0.5660 0.503
C C66 2 0.3471 0.8053 0.6275 0.497
C C67 2 0.3537 0.2703 0.8617 1.0
C C68 2 0.3554 0.8358 0.9057 0.497
C C69 2 0.3701 0.8643 0.4774 0.503
C C70 2 0.3847 0.9778 0.8144 0.503
C C71 2 0.3917 0.9438 0.7082 0.497
C C72 2 0.3950 0.7706 0.6506 0.503
C C73 2 0.4349 0.7507 0.4610 0.497
C C74 2 0.4379 0.4107 0.2734 0.497
C C75 2 0.4380 0.1160 0.2306 0.497
C C76 2 0.4460 0.0925 0.2250 0.503
C C77 2 0.4577 0.4706 0.2622 0.503
C C78 2 0.4582 0.2278 0.2130 0.503
C C79 2 0.4598 0.7435 0.4732 0.503
C C80 2 0.4640 0.2084 0.1346 0.497
C C81 2 0.4752 0.6907 0.6313 0.497
C C82 2 0.4809 0.3365 0.4519 0.497
C C83 2 0.4828 0.3638 0.4422 0.503
C C84 2 0.4848 0.6497 0.6464 0.503
C C85 2 0.4960 0.7230 0.3750 0.503
C C86 2 0.4970 0.7310 0.3700 0.497
S S87 2 0.0516 0.7450 0.7586 1.0
I I88 2 0.0207 0.6951 0.3542 1.0
I I89 2 0.0480 0.6038 0.6140 1.0
N N90 2 0.2040 0.8182 0.8679 1.0
N N91 2 0.3158 0.8423 0.7108 0.497
N N92 2 0.3759 0.7840 0.7424 0.503
]
|
[0.405,0.535,0.484,0.443,0.415,0.363,0.522,0.392,0.471,0.576,0.422,0.42,0.394,0.474,0.557,0.448,0.451,0.392,0.545,0.559,1.0,0.96,0.945,0.872,0.793,0.756,0.731,0.73,0.73,0.728,0.722,0.72,0.719,0.716,0.703,0.689,0.673,0.673,0.668,0.668]
|
COD
|
2233174
|
C24H20BrF2N3O3S
|
data_[H160C192S8Br8N24O24F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6694]
_cell_length_b [15.5299]
_cell_length_c [18.0855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H20C24SBrN3O3F2]
_chemical_formula_sum '[H160 C192 S8 Br8 N24 O24 F16]'
_cell_volume [4836.4146]
_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 0.0148 0.1557 0.4330 1.0
H H1 8 0.0173 0.1606 0.3470 1.0
H H2 8 0.0230 0.3535 0.6501 1.0
H H3 8 0.0441 0.3201 0.9158 1.0
H H4 8 0.0453 0.2994 0.8312 1.0
H H5 8 0.0563 0.1929 0.1262 1.0
H H6 8 0.0656 0.4708 0.4937 1.0
H H7 8 0.0899 0.4140 0.2505 1.0
H H8 8 0.1062 0.0588 0.4056 1.0
H H9 8 0.1181 0.4025 0.5446 1.0
H H10 8 0.1210 0.1995 0.9104 1.0
H H11 8 0.1356 0.2785 0.2601 1.0
H H12 8 0.1425 0.1348 0.5643 1.0
H H13 8 0.1428 0.0339 0.5657 1.0
H H14 8 0.1687 0.2609 0.6991 1.0
H H15 8 0.1761 0.2122 0.3764 1.0
H H16 8 0.1914 0.1366 0.7718 1.0
H H17 8 0.1964 0.2241 0.0509 1.0
H H18 8 0.2103 0.0853 0.6184 1.0
H H19 8 0.2162 0.1010 0.1246 1.0
C C20 8 0.0013 0.0008 0.8814 1.0
C C21 8 0.0103 0.1549 0.8823 1.0
C C22 8 0.0126 0.3070 0.8665 1.0
C C23 8 0.0154 0.1508 0.1180 1.0
C C24 8 0.0342 0.0805 0.6282 1.0
C C25 8 0.0821 0.0052 0.4003 1.0
C C26 8 0.0911 0.1497 0.9026 1.0
C C27 8 0.1033 0.4312 0.3629 1.0
C C28 8 0.1063 0.3881 0.2977 1.0
C C29 8 0.1164 0.4439 0.5041 1.0
C C30 8 0.1260 0.3971 0.4348 1.0
C C31 8 0.1263 0.0695 0.9111 1.0
C C32 8 0.1330 0.3085 0.3040 1.0
C C33 8 0.1523 0.3146 0.4356 1.0
C C34 8 0.1557 0.0849 0.5959 1.0
C C35 8 0.1572 0.2683 0.3728 1.0
C C36 8 0.1623 0.4162 0.0637 1.0
C C37 8 0.1966 0.2634 0.7491 1.0
C C38 8 0.2095 0.1894 0.7927 1.0
C C39 8 0.2116 0.0599 0.9300 1.0
C C40 8 0.2230 0.2271 0.1014 1.0
C C41 8 0.2251 0.3405 0.7802 1.0
C C42 8 0.2349 0.1538 0.1452 1.0
C C43 8 0.2494 0.1947 0.8672 1.0
S S44 8 0.0787 0.3775 0.0773 1.0
Br Br45 8 0.2099 0.4401 0.7190 1.0
N N46 8 0.1752 0.4901 0.0302 1.0
N N47 8 0.2359 0.3819 0.0880 1.0
N N48 8 0.2469 0.0064 0.4651 1.0
O O49 8 0.0297 0.2303 0.6294 1.0
O O50 8 0.0477 0.0680 0.1294 1.0
O O51 8 0.1136 0.0859 0.6536 1.0
F F52 8 0.0779 0.4869 0.8583 1.0
F F53 8 0.1728 0.2772 0.5045 1.0
]
|
[0.261,0.221,0.462,0.303,0.41,0.258,0.262,0.224,0.362,0.556,0.309,0.361,0.311,0.264,0.283,0.477,0.171,0.474,0.338,0.331,1.0,0.975,0.931,0.916,0.621,0.561,0.528,0.448,0.412,0.401,0.38,0.36,0.343,0.313,0.307,0.281,0.279,0.279,0.278,0.278]
|
COD
|
2217887
|
C10H13Cl3N4Ni
|
data_[Ni4H52C40N16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.9265]
_cell_length_b [8.0644]
_cell_length_c [13.9893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NiH13C10N4Cl3]
_chemical_formula_sum '[Ni4 H52 C40 N16 Cl12]'
_cell_volume [1400.6656]
_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 0.2450 0.3441 0.6882 1.0
H H1 4 0.0093 0.0307 0.8832 1.0
H H2 4 0.0224 0.2993 0.3006 1.0
H H3 4 0.0574 0.2928 0.4114 1.0
H H4 4 0.0645 0.1949 0.0227 1.0
H H5 4 0.0710 0.4700 0.9990 1.0
H H6 4 0.2326 0.0080 0.7503 1.0
H H7 4 0.2652 0.1605 0.3867 1.0
H H8 4 0.2895 0.4816 0.3667 1.0
H H9 4 0.3199 0.0431 0.5442 1.0
H H10 4 0.3220 0.4966 0.4772 1.0
H H11 4 0.3384 0.2409 0.0607 1.0
H H12 4 0.4704 0.3447 0.2262 1.0
H H13 4 0.4813 0.0628 0.2118 1.0
C C14 4 0.0151 0.1450 0.8773 1.0
C C15 4 0.0294 0.4877 0.8607 1.0
C C16 4 0.0469 0.2425 0.9596 1.0
C C17 4 0.2541 0.0559 0.8132 1.0
C C18 4 0.2735 0.0463 0.3944 1.0
C C19 4 0.2946 0.2926 0.9112 1.0
C C20 4 0.3057 0.0239 0.9879 1.0
C C21 4 0.3167 0.1926 0.9979 1.0
C C22 4 0.4911 0.2795 0.2832 1.0
C C23 4 0.4977 0.1116 0.2745 1.0
N N24 4 0.0373 0.3491 0.3572 1.0
N N25 4 0.0530 0.4100 0.9496 1.0
N N26 4 0.2646 0.2240 0.8195 1.0
N N27 4 0.3030 0.4578 0.9193 1.0
Cl Cl28 4 0.1091 0.2061 0.5791 1.0
Cl Cl29 4 0.1974 0.3864 0.1912 1.0
Cl Cl30 4 0.4014 0.3345 0.6450 1.0
]
|
[0.647,0.647,0.602,0.638,0.638,0.602,0.5,0.5,0.898,0.898,0.637,0.448,0.386,0.4,0.293,0.562,0.183,0.286,0.295,0.385,1.0,0.972,0.254,0.242,0.239,0.238,0.226,0.224,0.212,0.205,0.194,0.193,0.187,0.185,0.184,0.183,0.155,0.155,0.149,0.147]
|
COD
|
2209368
|
C28H28Si2
|
data_[Si4H56C56]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1929]
_cell_length_b [21.1890]
_cell_length_c [7.1920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si(HC)14]
_chemical_formula_sum '[Si4 H56 C56]'
_cell_volume [1241.2333]
_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 0.3706 0.5615 0.2612 1.0
H H1 4 0.0151 0.7081 0.7221 1.0
H H2 4 0.0440 0.1019 0.8175 1.0
H H3 4 0.1034 0.5427 0.4898 1.0
H H4 4 0.1108 0.1694 0.2716 1.0
H H5 4 0.1428 0.5003 0.1378 1.0
H H6 4 0.1719 0.5547 0.9976 1.0
H H7 4 0.1838 0.2189 0.5530 1.0
H H8 4 0.2226 0.7472 0.0802 1.0
H H9 4 0.2832 0.0056 0.5069 1.0
H H10 4 0.2942 0.1051 0.1453 1.0
H H11 4 0.3694 0.6935 0.3913 1.0
H H12 4 0.3784 0.6347 0.9117 1.0
H H13 4 0.4398 0.2008 0.7110 1.0
H H14 4 0.4667 0.5316 0.6558 1.0
C C15 4 0.0389 0.6205 0.6227 1.0
C C16 4 0.0753 0.6836 0.6468 1.0
C C17 4 0.1284 0.5852 0.5075 1.0
C C18 4 0.1979 0.7102 0.5619 1.0
C C19 4 0.2145 0.1630 0.3350 1.0
C C20 4 0.2244 0.5231 0.0788 1.0
C C21 4 0.2536 0.6110 0.4177 1.0
C C22 4 0.2573 0.1921 0.5027 1.0
C C23 4 0.2856 0.6745 0.4489 1.0
C C24 4 0.3250 0.1242 0.2601 1.0
C C25 4 0.4103 0.1813 0.5965 1.0
C C26 4 0.4805 0.1125 0.3491 1.0
C C27 4 0.4806 0.6419 0.9779 1.0
C C28 4 0.4874 0.5010 0.4078 1.0
]
|
[0.296,0.381,0.501,0.672,0.43,0.496,0.494,0.214,0.498,0.661,0.247,0.137,0.393,0.198,0.491,0.666,0.292,0.407,0.294,0.809,1.0,0.747,0.411,0.271,0.262,0.254,0.253,0.237,0.233,0.22,0.209,0.195,0.184,0.166,0.158,0.154,0.145,0.144,0.138,0.135]
|
COD
|
1550845
|
C20H34N6S2
|
data_[H272C160S16N48]
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 [I4_1/a]
_cell_length_a [16.8114]
_cell_length_b [16.8114]
_cell_length_c [17.8288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H17C10SN3]
_chemical_formula_sum '[H272 C160 S16 N48]'
_cell_volume [5038.8320]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0084 0.1943 0.2155 1.0
H H1 16 0.0120 0.0253 0.2601 0.5
H H2 16 0.0167 0.1401 0.0972 1.0
H H3 16 0.0176 0.2348 0.7445 0.5
H H4 16 0.0257 0.0597 0.8009 0.5
H H5 16 0.0296 0.2628 0.8501 0.5
H H6 16 0.0320 0.3044 0.6531 0.5
H H7 16 0.0357 0.0796 0.7137 0.5
H H8 16 0.0395 0.3061 0.7425 0.5
H H9 16 0.0445 0.3991 0.2101 1.0
H H10 16 0.0463 0.1900 0.5462 0.5
H H11 16 0.0478 0.1574 0.8523 0.5
H H12 16 0.0534 0.2502 0.8684 0.5
H H13 16 0.0577 0.3833 0.4471 0.5
H H14 16 0.0594 0.2305 0.4632 0.5
H H15 16 0.0627 0.3022 0.9749 1.0
H H16 16 0.0650 0.1742 0.8606 0.5
H H17 16 0.0650 0.8547 0.9247 1.0
H H18 16 0.0734 0.2602 0.3178 1.0
H H19 16 0.0956 0.2961 0.4550 0.5
H H20 16 0.1713 0.7153 0.6042 1.0
H H21 16 0.1783 0.3018 0.2195 1.0
H H22 16 0.1848 0.3025 0.6122 1.0
H H23 16 0.1986 0.2864 0.6997 1.0
C C24 16 0.0021 0.4363 0.4972 0.5
C C25 16 0.0073 0.2874 0.7002 0.5
C C26 16 0.0157 0.2063 0.8583 1.0
C C27 16 0.0232 0.2767 0.4670 0.5
C C28 16 0.0244 0.3477 0.1908 1.0
C C29 16 0.0347 0.3044 0.3214 1.0
C C30 16 0.0392 0.2751 0.0190 1.0
C C31 16 0.0452 0.3266 0.4564 0.5
C C32 16 0.0916 0.3065 0.1521 1.0
C C33 16 0.0979 0.2757 0.0813 1.0
C C34 16 0.2035 0.2638 0.6493 1.0
C C35 16 0.2113 0.2560 0.1342 1.0
S S36 16 0.0015 0.6845 0.5476 0.5
S S37 16 0.0776 0.3651 0.4904 0.5
N N38 16 0.0145 0.1939 0.9970 1.0
N N39 16 0.1645 0.2925 0.1845 1.0
N N40 16 0.1733 0.2438 0.0704 1.0
]
|
[0.324,0.438,0.277,0.29,0.286,0.429,0.552,0.552,0.355,0.563,0.307,0.344,0.429,0.545,0.33,0.425,0.493,0.72,0.512,0.888,1.0,0.522,0.491,0.485,0.456,0.355,0.234,0.196,0.179,0.164,0.154,0.15,0.146,0.142,0.129,0.118,0.105,0.083,0.077,0.076]
|
COD
|
2235702
|
C12H13NO2
|
data_[H52C48N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.1790]
_cell_length_b [12.4052]
_cell_length_c [4.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C12NO2]
_chemical_formula_sum '[H52 C48 N4 O8]'
_cell_volume [1004.1919]
_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 0.0085 0.2285 0.2120 1.0
H H1 4 0.0247 0.9072 0.2113 1.0
H H2 4 0.0398 0.4235 0.5441 1.0
H H3 4 0.0431 0.1112 0.2616 1.0
H H4 4 0.0542 0.6096 0.4519 1.0
H H5 4 0.0596 0.7898 0.1601 1.0
H H6 4 0.0630 0.2071 0.4877 1.0
H H7 4 0.1164 0.3382 0.8852 1.0
H H8 4 0.1448 0.9856 0.1986 1.0
H H9 4 0.1470 0.7064 0.6877 1.0
H H10 4 0.1731 0.1290 0.8562 1.0
H H11 4 0.1803 0.8685 0.1481 1.0
H H12 4 0.2450 0.2090 0.5030 1.0
C C13 4 0.0242 0.1757 0.3626 1.0
C C14 4 0.0402 0.8545 0.0569 1.0
C C15 4 0.0773 0.4630 0.6440 1.0
C C16 4 0.0863 0.5741 0.5880 1.0
C C17 4 0.1232 0.4127 0.8447 1.0
C C18 4 0.1411 0.6317 0.7279 1.0
C C19 4 0.1592 0.9320 0.0447 1.0
C C20 4 0.1800 0.4685 0.9915 1.0
C C21 4 0.1880 0.5792 0.9303 1.0
C C22 4 0.2103 0.0867 0.7638 1.0
C C23 4 0.2146 0.9797 0.8361 1.0
C C24 4 0.2296 0.4143 0.1992 1.0
N N25 4 0.2437 0.6355 0.0678 1.0
O O26 4 0.0959 0.9004 0.8715 1.0
O O27 4 0.2227 0.3150 0.2508 1.0
]
|
[0.703,0.453,0.32,0.159,0.975,0.096,0.279,0.744,0.539,0.995,0.483,0.327,0.719,0.993,0.514,0.7,0.783,0.717,0.479,0.79,1.0,0.767,0.737,0.71,0.47,0.457,0.348,0.321,0.256,0.247,0.224,0.197,0.185,0.18,0.161,0.157,0.122,0.121,0.12,0.116]
|
COD
|
2014434
|
C15H14O6
|
data_[H28C30O12]
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 [8.9090]
_cell_length_b [7.1840]
_cell_length_c [10.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14(C5O2)3]
_chemical_formula_sum '[H28 C30 O12]'
_cell_volume [663.6795]
_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 0.0001 0.0599 0.7160 1.0
H H1 2 0.0703 0.3744 0.3441 1.0
H H2 2 0.0847 0.7025 0.8144 1.0
H H3 2 0.1341 0.6326 0.5974 1.0
H H4 2 0.1445 0.9063 0.2422 1.0
H H5 2 0.1834 0.1959 0.5901 1.0
H H6 2 0.2066 0.0444 0.9091 1.0
H H7 2 0.2974 0.1031 0.7005 1.0
H H8 2 0.3046 0.9317 0.1909 1.0
H H9 2 0.3139 0.0676 0.5559 1.0
H H10 2 0.3193 0.5755 0.8194 1.0
H H11 2 0.3491 0.7309 0.4372 1.0
H H12 2 0.3809 0.7591 0.0198 1.0
H H13 2 0.4296 0.2402 0.4069 1.0
C C14 2 0.0221 0.9304 0.7004 1.0
C C15 2 0.0341 0.3768 0.9785 1.0
C C16 2 0.0642 0.8340 0.8297 1.0
C C17 2 0.1294 0.9031 0.0531 1.0
C C18 2 0.1416 0.9230 0.6123 1.0
C C19 2 0.1835 0.7399 0.5637 1.0
C C20 2 0.1954 0.9124 0.9294 1.0
C C21 2 0.2000 0.9149 0.1742 1.0
C C22 2 0.2430 0.0868 0.6149 1.0
C C23 2 0.3368 0.7007 0.5261 1.0
C C24 2 0.3535 0.8220 0.9366 1.0
C C25 2 0.3672 0.6907 0.8306 1.0
C C26 2 0.4573 0.7613 0.7543 1.0
C C27 2 0.4752 0.7058 0.6231 1.0
C C28 2 0.4773 0.4340 0.1874 1.0
O O29 2 0.0709 0.3466 0.1070 1.0
O O30 2 0.0841 0.8606 0.4811 1.0
O O31 2 0.1290 0.3778 0.9092 1.0
O O32 2 0.3885 0.5396 0.2236 1.0
O O33 2 0.4080 0.5333 0.5791 1.0
O O34 2 0.4636 0.9654 0.9228 1.0
]
|
[0.318,0.307,0.224,0.263,0.23,0.135,0.157,0.177,0.318,0.177,0.247,0.273,0.642,0.235,0.298,0.318,0.167,0.298,0.275,0.477,1.0,0.944,0.925,0.862,0.744,0.692,0.682,0.593,0.577,0.576,0.507,0.501,0.473,0.467,0.409,0.402,0.375,0.361,0.322,0.255]
|
COD
|
2013318
|
C19H19I2NO3
|
data_[H76C76I8N4O12]
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
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 [13.9820]
_cell_length_b [8.9220]
_cell_length_c [21.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C19I2NO3]
_chemical_formula_sum '[H76 C76 I8 N4 O12]'
_cell_volume [2059.6673]
_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 0.0268 0.1736 0.0932 1.0
H H1 4 0.0364 0.6531 0.1044 1.0
H H2 4 0.1404 0.6007 0.7025 1.0
H H3 4 0.1411 0.2387 0.9320 1.0
H H4 4 0.1929 0.7288 0.9023 1.0
H H5 4 0.2082 0.0782 0.1330 1.0
H H6 4 0.2794 0.0898 0.3957 1.0
H H7 4 0.2822 0.2132 0.8293 1.0
H H8 4 0.2966 0.0352 0.0126 1.0
H H9 4 0.3075 0.7376 0.7403 1.0
H H10 4 0.3324 0.1428 0.3163 1.0
H H11 4 0.3327 0.5066 0.5971 1.0
H H12 4 0.3624 0.6364 0.4416 1.0
H H13 4 0.4204 0.0671 0.4438 1.0
H H14 4 0.4233 0.2339 0.8779 1.0
H H15 4 0.4410 0.1428 0.6705 1.0
H H16 4 0.4412 0.5278 0.3273 1.0
H H17 4 0.4846 0.2462 0.7777 1.0
H H18 4 0.4880 0.5295 0.4166 1.0
C C19 4 0.0115 0.2104 0.4425 1.0
C C20 4 0.0245 0.7325 0.0107 1.0
C C21 4 0.0502 0.1877 0.0609 1.0
C C22 4 0.1191 0.2264 0.9652 1.0
C C23 4 0.1504 0.6535 0.7990 1.0
C C24 4 0.1580 0.1295 0.0841 1.0
C C25 4 0.1848 0.6547 0.7506 1.0
C C26 4 0.1947 0.1453 0.0362 1.0
C C27 4 0.2160 0.7303 0.8694 1.0
C C28 4 0.2853 0.7362 0.7737 1.0
C C29 4 0.3114 0.0762 0.0606 1.0
C C30 4 0.3178 0.6886 0.3928 1.0
C C31 4 0.3477 0.2153 0.3553 1.0
C C32 4 0.3544 0.6834 0.3457 1.0
C C33 4 0.3558 0.1413 0.4185 1.0
C C34 4 0.3979 0.1915 0.5438 1.0
C C35 4 0.4224 0.1841 0.1025 1.0
C C36 4 0.4647 0.5930 0.3717 1.0
C C37 4 0.4688 0.1928 0.2364 1.0
I I38 4 0.0040 0.0309 0.7382 1.0
I I39 4 0.1910 0.6437 0.0485 1.0
N N40 4 0.4442 0.2391 0.6717 1.0
O O41 4 0.3807 0.2490 0.4793 1.0
O O42 4 0.3967 0.0607 0.5552 1.0
O O43 4 0.4724 0.0578 0.2465 1.0
]
|
[0.466,0.21,0.327,0.466,0.653,0.253,0.706,0.252,0.239,0.991,0.92,0.964,0.93,0.221,0.834,0.924,0.439,0.361,0.877,0.179,1.0,0.98,0.65,0.623,0.549,0.486,0.458,0.445,0.438,0.43,0.408,0.403,0.388,0.385,0.383,0.382,0.378,0.366,0.364,0.36]
|
COD
|
2222901
|
C8H10ClN3O
|
data_[H20C16N6Cl2O2]
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 [6.8487]
_cell_length_b [8.3523]
_cell_length_c [9.0843]
_cell_angle_alpha [114.6930]
_cell_angle_beta [99.8670]
_cell_angle_gamma [91.0970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C8N3ClO]
_chemical_formula_sum '[H20 C16 N6 Cl2 O2]'
_cell_volume [462.7478]
_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 0.0258 0.5306 0.2905 1.0
H H1 2 0.0589 0.8436 0.0705 1.0
H H2 2 0.1491 0.0658 0.7467 1.0
H H3 2 0.1939 0.3832 0.5176 1.0
H H4 2 0.3080 0.3770 0.8410 1.0
H H5 2 0.3262 0.5665 0.1761 1.0
H H6 2 0.3393 0.0285 0.1042 1.0
H H7 2 0.4081 0.3052 0.3343 1.0
H H8 2 0.4250 0.2810 0.9360 1.0
H H9 2 0.4990 0.8500 0.3657 1.0
C C10 2 0.0003 0.8313 0.5949 1.0
C C11 2 0.0342 0.9894 0.7290 1.0
C C12 2 0.0876 0.9568 0.1619 1.0
C C13 2 0.1254 0.6283 0.3360 1.0
C C14 2 0.1387 0.7848 0.4817 1.0
C C15 2 0.2539 0.0651 0.1819 1.0
C C16 2 0.2895 0.6488 0.2742 1.0
C C17 2 0.2942 0.2287 0.3181 1.0
N N18 2 0.1678 0.2802 0.4305 1.0
N N19 2 0.2992 0.8954 0.5079 1.0
N N20 2 0.3882 0.8078 0.3795 1.0
Cl Cl21 2 0.3260 0.6567 0.8582 1.0
O O22 2 0.3192 0.2685 0.8498 1.0
]
|
[0.286,0.259,0.278,0.427,0.31,0.447,0.271,0.609,0.299,0.206,0.557,0.491,0.287,0.684,0.662,0.493,0.392,0.295,0.598,0.345,1.0,0.627,0.618,0.594,0.499,0.499,0.484,0.457,0.431,0.411,0.382,0.371,0.37,0.368,0.357,0.307,0.305,0.302,0.302,0.301]
|
COD
|
2221995
|
C22H20N6NiO10
|
data_[Ni2H40C44N12O20]
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 [8.4077]
_cell_length_b [15.5098]
_cell_length_c [12.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C22(N3O5)2]
_chemical_formula_sum '[Ni2 H40 C44 N12 O20]'
_cell_volume [1241.9761]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0383 0.1590 0.0688 0.5
H H2 4 0.0664 0.2280 0.4530 1.0
H H3 4 0.0737 0.6951 0.8427 1.0
H H4 4 0.1535 0.6553 0.5630 0.5
H H5 4 0.2271 0.0831 0.3116 1.0
H H6 4 0.2318 0.5097 0.2500 1.0
H H7 4 0.2437 0.6076 0.0389 1.0
H H8 4 0.2512 0.6414 0.3431 1.0
H H9 4 0.3141 0.0347 0.5214 1.0
H H10 4 0.4354 0.2112 0.0054 1.0
H H11 4 0.4752 0.5530 0.6916 1.0
C C12 4 0.0553 0.6055 0.7159 1.0
C C13 4 0.0630 0.1549 0.9213 1.0
C C14 4 0.1062 0.6386 0.8385 1.0
C C15 4 0.1958 0.0269 0.3184 1.0
C C16 4 0.2057 0.5865 0.9542 1.0
C C17 4 0.2495 0.5019 0.9442 1.0
C C18 4 0.2785 0.1177 0.0177 1.0
C C19 4 0.3564 0.5378 0.3102 1.0
C C20 4 0.3685 0.6160 0.3655 1.0
C C21 4 0.4462 0.1581 0.0451 1.0
C C22 4 0.4679 0.0008 0.1552 1.0
N N23 4 0.0989 0.5248 0.7052 1.0
N N24 4 0.2873 0.0408 0.0703 1.0
N N25 4 0.4119 0.2282 0.7595 1.0
O O26 4 0.0310 0.6349 0.5127 1.0
O O27 4 0.0601 0.2435 0.8938 1.0
O O28 4 0.3023 0.2160 0.2535 1.0
O O29 4 0.3389 0.1782 0.6577 1.0
O O30 4 0.4125 0.7215 0.6366 1.0
]
|
[0.258,0.206,0.313,0.121,0.404,0.896,0.278,0.265,0.303,0.419,0.406,0.224,0.385,0.527,0.247,0.367,0.162,0.454,0.57,0.334,1.0,0.55,0.49,0.483,0.42,0.412,0.404,0.394,0.389,0.365,0.363,0.362,0.338,0.334,0.325,0.308,0.306,0.276,0.259,0.257]
|
COD
|
2230067
|
C19H18NO3P
|
data_[P4H72C76N4O12]
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 [10.2986]
_cell_length_b [10.3540]
_cell_length_c [17.9930]
_cell_angle_alpha [86.6500]
_cell_angle_beta [84.0360]
_cell_angle_gamma [62.4290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH18C19NO3]
_chemical_formula_sum '[P4 H72 C76 N4 O12]'
_cell_volume [1691.4195]
_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 2 0.1958 0.0156 0.0309 1.0
P P1 2 0.2971 0.4710 0.5234 1.0
H H2 2 0.0012 0.4082 0.7509 1.0
H H3 2 0.0073 0.9390 0.6153 1.0
H H4 2 0.0138 0.1511 0.1950 1.0
H H5 2 0.0197 0.5266 0.8526 1.0
H H6 2 0.0343 0.6021 0.4506 1.0
H H7 2 0.0849 0.1576 0.7553 1.0
H H8 2 0.0973 0.3447 0.3598 1.0
H H9 2 0.1248 0.3925 0.9595 1.0
H H10 2 0.1467 0.8766 0.1639 1.0
H H11 2 0.1610 0.8620 0.9798 1.0
H H12 2 0.1765 0.2220 0.6006 1.0
H H13 2 0.1793 0.1920 0.2566 1.0
H H14 2 0.1829 0.6727 0.9090 1.0
H H15 2 0.1947 0.0212 0.8602 1.0
H H16 2 0.1968 0.9927 0.6347 1.0
H H17 2 0.2087 0.7193 0.2682 1.0
H H18 2 0.2200 0.0047 0.4235 1.0
H H19 2 0.2325 0.5966 0.9882 1.0
H H20 2 0.2344 0.7398 0.7618 1.0
H H21 2 0.2617 0.5049 0.1377 1.0
H H22 2 0.2647 0.8952 0.4936 1.0
H H23 2 0.2874 0.2853 0.0938 1.0
H H24 2 0.2955 0.5028 0.9134 1.0
H H25 2 0.3200 0.5849 0.6587 1.0
H H26 2 0.3399 0.8382 0.4117 1.0
H H27 2 0.3413 0.4531 0.3453 1.0
H H28 2 0.3510 0.6290 0.4733 1.0
H H29 2 0.3894 0.2987 0.7473 1.0
H H30 2 0.3952 0.0960 0.4698 1.0
H H31 2 0.4206 0.9479 0.7433 1.0
H H32 2 0.4395 0.6331 0.3129 1.0
H H33 2 0.4496 0.1406 0.8508 1.0
H H34 2 0.4619 0.5541 0.1239 1.0
H H35 2 0.4633 0.0531 0.6314 1.0
H H36 2 0.4853 0.3034 0.2453 1.0
H H37 2 0.4883 0.8829 0.9632 1.0
C C38 2 0.0020 0.9672 0.3981 1.0
C C39 2 0.0199 0.7872 0.7627 1.0
C C40 2 0.0264 0.6954 0.4371 1.0
C C41 2 0.0297 0.3283 0.3347 1.0
C C42 2 0.0437 0.3538 0.7940 1.0
C C43 2 0.0550 0.4240 0.8544 1.0
C C44 2 0.0779 0.2377 0.2736 1.0
C C45 2 0.0943 0.2051 0.7965 1.0
C C46 2 0.0988 0.2001 0.5934 1.0
C C47 2 0.1114 0.0640 0.6134 1.0
C C48 2 0.1178 0.3449 0.9177 1.0
C C49 2 0.1187 0.6050 0.6414 1.0
C C50 2 0.1292 0.8652 0.4287 1.0
C C51 2 0.1409 0.7269 0.4482 1.0
C C52 2 0.1588 0.1239 0.8587 1.0
C C53 2 0.1673 0.7216 0.7372 1.0
C C54 2 0.1696 0.1957 0.9183 1.0
C C55 2 0.2188 0.6297 0.6761 1.0
C C56 2 0.2404 0.8418 0.1824 1.0
C C57 2 0.2488 0.9042 0.4404 1.0
C C58 2 0.2645 0.5984 0.9351 1.0
C C59 2 0.2779 0.7481 0.2440 1.0
C C60 2 0.3424 0.8831 0.1486 1.0
C C61 2 0.3532 0.4360 0.1145 1.0
C C62 2 0.3565 0.2866 0.4156 1.0
C C63 2 0.3688 0.3059 0.0885 1.0
C C64 2 0.3774 0.7654 0.9534 1.0
C C65 2 0.3815 0.3502 0.3499 1.0
C C66 2 0.3912 0.6339 0.9269 1.0
C C67 2 0.4131 0.1377 0.4239 1.0
C C68 2 0.4150 0.6964 0.2706 1.0
C C69 2 0.4661 0.2614 0.2908 1.0
C C70 2 0.4731 0.4644 0.1063 1.0
C C71 2 0.4774 0.8877 0.7023 1.0
C C72 2 0.4810 0.8313 0.1736 1.0
C C73 2 0.4839 0.2624 0.7651 1.0
C C74 2 0.4970 0.0498 0.3640 1.0
C C75 2 0.4979 0.7941 0.9453 1.0
N N76 2 0.2393 0.8645 0.9885 1.0
N N77 2 0.2707 0.6218 0.4792 1.0
O O78 2 0.0409 0.0852 0.0598 1.0
O O79 2 0.1606 0.5067 0.5826 1.0
O O80 2 0.2452 0.1182 0.9795 1.0
O O81 2 0.2597 0.3723 0.4744 1.0
O O82 2 0.3127 0.9831 0.0888 1.0
O O83 2 0.4425 0.3967 0.5517 1.0
]
|
[0.195,0.226,0.244,0.242,0.247,0.214,0.206,0.253,0.224,0.252,0.24,0.464,0.293,0.342,0.228,0.11,0.235,0.243,0.296,0.12,1.0,0.806,0.607,0.556,0.533,0.496,0.42,0.417,0.416,0.415,0.394,0.392,0.381,0.323,0.316,0.308,0.291,0.289,0.249,0.248]
|
COD
|
2219698
|
C22H26Cl2Cu2N4O8
|
data_[Cu4H52C44N8Cl4O16]
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 [P2_1/c]
_cell_length_a [9.3910]
_cell_length_b [11.3220]
_cell_length_c [13.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH13C11N2ClO4]
_chemical_formula_sum '[Cu4 H52 C44 N8 Cl4 O16]'
_cell_volume [1236.2033]
_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 0.4902 0.0733 0.3974 1.0
H H1 4 0.0341 0.7145 0.5867 1.0
H H2 4 0.0624 0.7067 0.9434 1.0
H H3 4 0.0653 0.6159 0.3254 1.0
H H4 4 0.1719 0.2198 0.3788 1.0
H H5 4 0.1726 0.0220 0.2592 1.0
H H6 4 0.1832 0.0453 0.9432 1.0
H H7 4 0.2371 0.6791 0.3786 1.0
H H8 4 0.2574 0.0165 0.1941 1.0
H H9 4 0.3130 0.6220 0.5880 1.0
H H10 4 0.3608 0.5061 0.4893 1.0
H H11 4 0.4072 0.7452 0.3169 1.0
H H12 4 0.4598 0.1824 0.2022 1.0
H H13 4 0.4823 0.1450 0.0990 1.0
C C14 4 0.0207 0.1795 0.5441 1.0
C C15 4 0.0379 0.2264 0.4592 1.0
C C16 4 0.1004 0.0432 0.7013 1.0
C C17 4 0.1627 0.1877 0.4388 1.0
C C18 4 0.1826 0.6028 0.3572 1.0
C C19 4 0.2102 0.5479 0.2664 1.0
C C20 4 0.2470 0.5271 0.4631 1.0
C C21 4 0.2502 0.0520 0.5971 1.0
C C22 4 0.2703 0.1028 0.5076 1.0
C C23 4 0.3363 0.5814 0.2479 1.0
C C24 4 0.4616 0.6716 0.3226 1.0
N N25 4 0.1256 0.0915 0.6127 1.0
N N26 4 0.3556 0.5326 0.1621 1.0
Cl Cl27 4 0.4473 0.2324 0.8677 1.0
O O28 4 0.0130 0.5832 0.7888 1.0
O O29 4 0.2393 0.5835 0.5542 1.0
O O30 4 0.2669 0.5044 0.7554 1.0
O O31 4 0.3945 0.0586 0.4999 1.0
]
|
[0.251,0.571,0.506,0.302,0.174,0.397,0.535,0.353,0.298,0.309,0.269,0.368,0.41,0.634,0.497,0.433,0.539,0.515,0.2,0.231,1.0,0.603,0.573,0.542,0.534,0.509,0.489,0.48,0.478,0.469,0.443,0.412,0.407,0.398,0.393,0.383,0.38,0.363,0.353,0.345]
|
COD
|
2204409
|
C22H19NO5
|
data_[H76C88N4O20]
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 [15.2390]
_cell_length_b [7.8500]
_cell_length_c [15.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C22NO5]
_chemical_formula_sum '[H76 C88 N4 O20]'
_cell_volume [1860.7685]
_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 0.0151 0.7435 0.6056 0.5
H H1 4 0.0231 0.2194 0.6969 1.0
H H2 4 0.0289 0.6446 0.1041 0.5
H H3 4 0.0349 0.6819 0.6538 0.5
H H4 4 0.0625 0.5942 0.1507 0.5
H H5 4 0.0685 0.7322 0.7004 0.5
H H6 4 0.0823 0.6558 0.1988 0.5
H H7 4 0.0960 0.6198 0.4506 1.0
H H8 4 0.1005 0.0798 0.9488 1.0
H H9 4 0.1117 0.0089 0.4080 1.0
H H10 4 0.1485 0.5375 0.3322 1.0
H H11 4 0.1491 0.2148 0.1449 1.0
H H12 4 0.2250 0.0684 0.8888 1.0
H H13 4 0.2257 0.6310 0.3945 1.0
H H14 4 0.2376 0.5608 0.8559 1.0
H H15 4 0.2410 0.5170 0.1321 1.0
H H16 4 0.2978 0.0937 0.1633 1.0
H H17 4 0.3093 0.0500 0.7109 1.0
H H18 4 0.3107 0.1945 0.4657 1.0
H H19 4 0.3636 0.5660 0.0218 1.0
H H20 4 0.3862 0.0574 0.0104 1.0
H H21 4 0.4838 0.5653 0.3876 1.0
C C22 4 0.0310 0.6967 0.1592 1.0
C C23 4 0.0525 0.1521 0.3079 1.0
C C24 4 0.0663 0.2113 0.2294 1.0
C C25 4 0.1185 0.0500 0.3546 1.0
C C26 4 0.1364 0.5232 0.4556 1.0
C C27 4 0.1419 0.1713 0.1977 1.0
C C28 4 0.1884 0.5315 0.3868 1.0
C C29 4 0.1944 0.0081 0.3231 1.0
C C30 4 0.2075 0.0667 0.2438 1.0
C C31 4 0.2155 0.6771 0.5765 1.0
C C32 4 0.2694 0.6620 0.6613 1.0
C C33 4 0.2877 0.0094 0.2060 1.0
C C34 4 0.2982 0.6916 0.2041 1.0
C C35 4 0.3630 0.1896 0.5070 1.0
C C36 4 0.3723 0.5062 0.7728 1.0
C C37 4 0.3940 0.0339 0.5403 1.0
C C38 4 0.4017 0.6575 0.8058 1.0
C C39 4 0.4083 0.1611 0.0337 1.0
C C40 4 0.4219 0.1455 0.3041 1.0
C C41 4 0.4720 0.0306 0.6021 1.0
C C42 4 0.4809 0.6777 0.8707 1.0
C C43 4 0.4859 0.1657 0.0945 1.0
N N44 4 0.2753 0.5314 0.1832 1.0
O O45 4 0.1919 0.6898 0.0386 1.0
O O46 4 0.1930 0.5239 0.5402 1.0
O O47 4 0.3581 0.6934 0.2814 1.0
O O48 4 0.4016 0.2103 0.7822 1.0
O O49 4 0.4995 0.1268 0.3643 1.0
]
|
[0.58,0.462,0.402,0.36,0.853,0.323,0.296,0.395,0.126,0.386,0.71,0.16,0.156,0.549,0.583,0.125,0.539,0.667,0.213,0.71,1.0,0.512,0.435,0.232,0.228,0.226,0.21,0.201,0.154,0.151,0.122,0.116,0.106,0.099,0.098,0.093,0.09,0.088,0.085,0.082]
|
COD
|
2207937
|
C25H25N5O6
|
data_[H100C100N20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3320]
_cell_length_b [15.1630]
_cell_length_c [18.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C25N5O6]
_chemical_formula_sum '[H100 C100 N20 O24]'
_cell_volume [2507.8404]
_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 0.0024 0.7340 0.3749 1.0
H H1 4 0.0841 0.0109 0.9225 1.0
H H2 4 0.1246 0.0553 0.8618 1.0
H H3 4 0.1564 0.1641 0.4559 1.0
H H4 4 0.1722 0.5027 0.7618 1.0
H H5 4 0.1945 0.6966 0.2403 1.0
H H6 4 0.1968 0.0609 0.5851 1.0
H H7 4 0.2071 0.6654 0.5351 1.0
H H8 4 0.2183 0.7255 0.3662 1.0
H H9 4 0.2265 0.5215 0.4208 1.0
H H10 4 0.2348 0.0470 0.0732 1.0
H H11 4 0.2554 0.5765 0.6858 1.0
H H12 4 0.2609 0.1826 0.3713 1.0
H H13 4 0.2694 0.0423 0.6806 1.0
H H14 4 0.2734 0.7470 0.5137 1.0
H H15 4 0.3304 0.6318 0.1197 1.0
H H16 4 0.3492 0.0069 0.6352 1.0
H H17 4 0.3557 0.1527 0.9204 1.0
H H18 4 0.3574 0.7110 0.6054 1.0
H H19 4 0.3792 0.0074 0.0777 1.0
H H20 4 0.3839 0.1037 0.1092 1.0
H H21 4 0.4358 0.2156 0.6144 1.0
H H22 4 0.4485 0.6796 0.7472 1.0
H H23 4 0.4570 0.1673 0.0173 1.0
H H24 4 0.4575 0.0756 0.9790 1.0
C C25 4 0.0060 0.2219 0.1756 1.0
C C26 4 0.0197 0.5743 0.0948 1.0
C C27 4 0.0296 0.7345 0.0646 1.0
C C28 4 0.0346 0.1873 0.3292 1.0
C C29 4 0.0451 0.1790 0.9643 1.0
C C30 4 0.0477 0.1657 0.4118 1.0
C C31 4 0.0641 0.5026 0.9074 1.0
C C32 4 0.1072 0.6998 0.2428 1.0
C C33 4 0.1218 0.7171 0.3187 1.0
C C34 4 0.1456 0.2081 0.2472 1.0
C C35 4 0.1625 0.5648 0.1083 1.0
C C36 4 0.1640 0.1912 0.3241 1.0
C C37 4 0.1660 0.0290 0.9158 1.0
C C38 4 0.1668 0.7189 0.0739 1.0
C C39 4 0.2492 0.5449 0.7863 1.0
C C40 4 0.2526 0.0188 0.6292 1.0
C C41 4 0.2595 0.7207 0.5554 1.0
C C42 4 0.2646 0.0950 0.9822 1.0
C C43 4 0.3001 0.5889 0.7423 1.0
C C44 4 0.3206 0.5676 0.8700 1.0
C C45 4 0.3207 0.0601 0.0684 1.0
C C46 4 0.3957 0.1254 0.9740 1.0
C C47 4 0.4173 0.6519 0.7796 1.0
C C48 4 0.4363 0.6305 0.9084 1.0
C C49 4 0.4867 0.6737 0.8615 1.0
N N50 4 0.2356 0.6371 0.1035 1.0
N N51 4 0.2819 0.2107 0.2417 1.0
N N52 4 0.3041 0.5429 0.9335 1.0
N N53 4 0.4003 0.5843 0.0054 1.0
N N54 4 0.4812 0.6390 0.9907 1.0
O O55 4 0.0049 0.6163 0.5186 1.0
O O56 4 0.0312 0.5787 0.8944 1.0
O O57 4 0.1783 0.1776 0.9677 1.0
O O58 4 0.2153 0.0246 0.4327 1.0
O O59 4 0.2682 0.2331 0.1766 1.0
O O60 4 0.4024 0.1879 0.3017 1.0
]
|
[0.202,0.268,0.274,0.219,0.226,0.255,0.278,0.326,0.196,0.179,0.354,0.247,0.216,0.347,0.293,0.444,0.284,0.408,0.28,0.395,1.0,0.641,0.607,0.48,0.456,0.452,0.448,0.41,0.382,0.367,0.355,0.354,0.319,0.291,0.274,0.271,0.248,0.244,0.244,0.237]
|
COD
|
2212748
|
C16H16N2O2
|
data_[H64C64N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5850]
_cell_length_b [7.1820]
_cell_length_c [23.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO]
_chemical_formula_sum '[H64 C64 N8 O8]'
_cell_volume [1457.5868]
_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 0.0358 0.6495 0.4136 1.0
H H1 4 0.1079 0.1492 0.2188 1.0
H H2 4 0.1371 0.1726 0.7565 1.0
H H3 4 0.1509 0.6673 0.9864 1.0
H H4 4 0.1576 0.0640 0.6497 1.0
H H5 4 0.1894 0.6606 0.8007 1.0
H H6 4 0.2242 0.6622 0.3385 1.0
H H7 4 0.2371 0.1475 0.2708 1.0
H H8 4 0.2444 0.6548 0.2738 1.0
H H9 4 0.2729 0.2062 0.4804 1.0
H H10 4 0.3617 0.5644 0.6428 1.0
H H11 4 0.3875 0.1108 0.0535 1.0
H H12 4 0.3976 0.5578 0.8899 1.0
H H13 4 0.4691 0.7393 0.6555 1.0
H H14 4 0.4815 0.0828 0.8849 1.0
H H15 4 0.4926 0.1578 0.2458 1.0
C C16 4 0.1061 0.5978 0.4419 1.0
C C17 4 0.1433 0.0886 0.9410 1.0
C C18 4 0.1750 0.7065 0.4855 1.0
C C19 4 0.1860 0.2223 0.2408 1.0
C C20 4 0.2483 0.1680 0.9820 1.0
C C21 4 0.2551 0.7316 0.3070 1.0
C C22 4 0.2619 0.0992 0.6577 1.0
C C23 4 0.2800 0.6309 0.5283 1.0
C C24 4 0.3051 0.2107 0.7035 1.0
C C25 4 0.3165 0.0583 0.0256 1.0
C C26 4 0.3459 0.7484 0.5778 1.0
C C27 4 0.3722 0.0379 0.6230 1.0
C C28 4 0.4240 0.7078 0.8199 1.0
C C29 4 0.4314 0.6499 0.6272 1.0
C C30 4 0.4628 0.2340 0.2149 1.0
C C31 4 0.4705 0.5954 0.8660 1.0
N N32 4 0.0686 0.2085 0.8949 1.0
N N33 4 0.3202 0.5776 0.0752 1.0
O O34 4 0.0281 0.6373 0.6400 1.0
O O35 4 0.1035 0.1272 0.3947 1.0
]
|
[0.323,0.288,0.213,0.203,0.35,0.288,0.231,0.625,0.402,0.288,0.451,0.16,0.179,0.33,0.455,0.426,0.187,0.438,0.374,0.572,1.0,0.64,0.385,0.22,0.219,0.192,0.187,0.187,0.186,0.165,0.157,0.156,0.155,0.153,0.132,0.123,0.103,0.097,0.088,0.087]
|
COD
|
2222169
|
C21H24O3
|
data_[H192C168O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.7695]
_cell_length_b [35.3220]
_cell_length_c [10.0237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C7O]
_chemical_formula_sum '[H192 C168 O24]'
_cell_volume [3458.9611]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0227 0.2116 0.7873 1.0
H H1 8 0.0257 0.1096 0.0176 1.0
H H2 8 0.0318 0.1208 0.5667 1.0
H H3 8 0.0334 0.0371 0.4708 1.0
H H4 8 0.0336 0.1642 0.3798 1.0
H H5 8 0.0402 0.7288 0.2827 1.0
H H6 8 0.0462 0.0850 0.3145 1.0
H H7 8 0.0697 0.5023 0.2773 1.0
H H8 8 0.0899 0.6691 0.0219 1.0
H H9 8 0.0939 0.6009 0.0003 1.0
H H10 8 0.0948 0.5415 0.7803 1.0
H H11 8 0.1057 0.6317 0.2703 1.0
H H12 8 0.1140 0.1795 0.9710 1.0
H H13 8 0.1379 0.6516 0.5664 1.0
H H14 8 0.1420 0.0571 0.5620 1.0
H H15 8 0.1696 0.7109 0.5217 1.0
H H16 8 0.1717 0.1033 0.3874 1.0
H H17 8 0.1722 0.6711 0.2386 1.0
H H18 8 0.1875 0.0655 0.0795 1.0
H H19 8 0.1875 0.5454 0.4010 1.0
H H20 8 0.2010 0.6007 0.7643 1.0
H H21 8 0.2034 0.0251 0.3101 1.0
H H22 8 0.2286 0.7286 0.9548 1.0
H H23 8 0.2292 0.6344 0.1709 1.0
C C24 8 0.0107 0.6150 0.0184 1.0
C C25 8 0.0342 0.0873 0.9693 1.0
C C26 8 0.0350 0.2408 0.1790 1.0
C C27 8 0.0369 0.5466 0.7089 1.0
C C28 8 0.0490 0.6522 0.0871 1.0
C C29 8 0.0522 0.5807 0.6403 1.0
C C30 8 0.0613 0.0201 0.8255 1.0
C C31 8 0.0728 0.2235 0.7206 1.0
C C32 8 0.0863 0.0899 0.4013 1.0
C C33 8 0.1099 0.2226 0.0791 1.0
C C34 8 0.1160 0.0523 0.4701 1.0
C C35 8 0.1318 0.0609 0.0060 1.0
C C36 8 0.1471 0.0273 0.9332 1.0
C C37 8 0.1482 0.6469 0.2023 1.0
C C38 8 0.1506 0.6083 0.6903 1.0
C C39 8 0.1786 0.6430 0.6446 1.0
C C40 8 0.1853 0.2048 0.6642 1.0
C C41 8 0.2212 0.2407 0.0211 1.0
C C42 8 0.2261 0.1674 0.7182 1.0
C C43 8 0.2288 0.0306 0.4016 1.0
C C44 8 0.2428 0.7231 0.5624 1.0
O O45 8 0.0685 0.1874 0.0429 1.0
O O46 8 0.1806 0.1569 0.8279 1.0
O O47 8 0.2493 0.5041 0.9745 1.0
]
|
[0.304,0.24,0.241,0.231,0.259,0.248,0.198,0.506,0.295,0.454,0.202,0.541,0.115,0.262,0.559,0.278,0.622,0.577,0.309,0.672,1.0,0.73,0.643,0.486,0.382,0.33,0.259,0.241,0.237,0.232,0.23,0.221,0.217,0.2,0.181,0.179,0.162,0.155,0.154,0.15]
|
COD
|
2212145
|
C11H15N3O6S
|
data_[H30C22S2N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3650]
_cell_length_b [7.1300]
_cell_length_c [17.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15C11S(NO2)3]
_chemical_formula_sum '[H30 C22 S2 N6 O12]'
_cell_volume [660.6810]
_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 0.0280 0.7980 0.4153 1.0
H H1 2 0.0330 0.1975 0.7189 1.0
H H2 2 0.0963 0.3878 0.2707 1.0
H H3 2 0.1414 0.3702 0.1255 1.0
H H4 2 0.1639 0.8038 0.9623 1.0
H H5 2 0.2569 0.6066 0.5023 1.0
H H6 2 0.2590 0.1454 0.2260 1.0
H H7 2 0.2680 0.9330 0.3147 1.0
H H8 2 0.2780 0.8976 0.4395 1.0
H H9 2 0.2823 0.7599 0.7779 1.0
H H10 2 0.3213 0.8116 0.1909 1.0
H H11 2 0.3586 0.3348 0.9525 1.0
H H12 2 0.4095 0.0082 0.6982 1.0
H H13 2 0.4133 0.6846 0.7032 1.0
H H14 2 0.4809 0.6033 0.4442 1.0
C C15 2 0.0351 0.4655 0.1090 1.0
C C16 2 0.0936 0.2862 0.8806 1.0
C C17 2 0.1437 0.9255 0.9439 1.0
C C18 2 0.1468 0.6731 0.2807 1.0
C C19 2 0.2082 0.7915 0.4118 1.0
C C20 2 0.2091 0.4684 0.3007 1.0
C C21 2 0.2559 0.6850 0.1995 1.0
C C22 2 0.3008 0.6096 0.4479 1.0
C C23 2 0.3022 0.0742 0.9715 1.0
C C24 2 0.4405 0.7522 0.7513 1.0
C C25 2 0.4701 0.4478 0.2669 1.0
S S26 2 0.1673 0.4161 0.4002 1.0
N N27 2 0.0651 0.6418 0.1393 1.0
N N28 2 0.2647 0.2443 0.9370 1.0
N N29 2 0.2828 0.7987 0.3310 1.0
O O30 2 0.0845 0.4396 0.8496 1.0
O O31 2 0.0974 0.9193 0.5882 1.0
O O32 2 0.2997 0.2479 0.4194 1.0
O O33 2 0.3924 0.1539 0.2034 1.0
O O34 2 0.4522 0.5556 0.1961 1.0
O O35 2 0.4626 0.0599 0.0229 1.0
]
|
[0.293,0.217,0.193,0.149,0.287,0.287,0.192,0.237,0.237,0.354,0.354,0.286,0.257,0.334,0.334,0.362,0.257,0.362,0.559,0.404,1.0,0.497,0.302,0.208,0.191,0.187,0.172,0.169,0.163,0.151,0.15,0.143,0.134,0.133,0.13,0.13,0.13,0.13,0.123,0.122]
|
COD
|
2216511
|
C10H16BrN2O2S4Sb
|
data_[Sb2H32C20S8Br2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [6.4280]
_cell_length_b [11.1750]
_cell_length_c [13.2410]
_cell_angle_alpha [71.0600]
_cell_angle_beta [81.7960]
_cell_angle_gamma [76.9240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbH16C10S4Br(NO)2]
_chemical_formula_sum '[Sb2 H32 C20 S8 Br2 N4 O4]'
_cell_volume [873.8369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0004 0.5339 0.6733 1.0
H H1 2 0.0500 0.3311 0.9233 1.0
H H2 2 0.0643 0.7428 0.9689 1.0
H H3 2 0.1049 0.1163 0.9330 1.0
H H4 2 0.1108 0.0329 0.7015 1.0
H H5 2 0.1272 0.0182 0.5864 1.0
H H6 2 0.1969 0.0745 0.0455 1.0
H H7 2 0.3072 0.9549 0.3718 1.0
H H8 2 0.3118 0.9353 0.2594 1.0
H H9 2 0.3345 0.8202 0.0452 1.0
H H10 2 0.3447 0.8398 0.6996 1.0
H H11 2 0.3463 0.1874 0.7234 1.0
H H12 2 0.4328 0.3750 0.9421 1.0
H H13 2 0.4651 0.8901 0.9418 1.0
H H14 2 0.4857 0.9143 0.6031 1.0
H H15 2 0.4890 0.2461 0.6204 1.0
H H16 2 0.4906 0.6802 0.9412 1.0
C C17 2 0.0739 0.2665 0.9923 1.0
C C18 2 0.1182 0.3570 0.1320 1.0
C C19 2 0.1872 0.1407 0.9765 1.0
C C20 2 0.1961 0.2443 0.5102 1.0
C C21 2 0.2063 0.0308 0.6381 1.0
C C22 2 0.3955 0.9202 0.6673 1.0
C C23 2 0.3988 0.9462 0.3087 1.0
C C24 2 0.4261 0.1714 0.6596 1.0
C C25 2 0.4269 0.3060 0.0091 1.0
C C26 2 0.4773 0.8228 0.0101 1.0
S S27 2 0.0126 0.2235 0.4381 1.0
S S28 2 0.1470 0.6270 0.8267 1.0
S S29 2 0.2747 0.3940 0.4652 1.0
S S30 2 0.2845 0.4096 0.1946 1.0
Br Br31 2 0.1643 0.6932 0.2722 1.0
N N32 2 0.2041 0.3082 0.0529 1.0
N N33 2 0.2808 0.1526 0.5928 1.0
O O34 2 0.3961 0.1478 0.9261 1.0
O O35 2 0.4836 0.0596 0.2597 1.0
]
|
[0.244,0.297,0.416,0.32,0.168,0.265,0.387,0.421,0.461,0.335,0.365,0.383,0.517,0.428,0.255,0.663,0.461,0.619,0.576,0.516,1.0,0.896,0.832,0.826,0.719,0.671,0.668,0.661,0.66,0.655,0.635,0.618,0.579,0.565,0.561,0.558,0.551,0.549,0.532,0.531]
|
COD
|
2209077
|
C32H32FeN2O12
|
data_[Fe4H128C128N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.3260]
_cell_length_b [8.0669]
_cell_length_c [21.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH32C32(NO6)2]
_chemical_formula_sum '[Fe4 H128 C128 N8 O48]'
_cell_volume [3026.4239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2053 0.2500 1.0
H H1 8 0.0022 0.3822 0.3558 1.0
H H2 8 0.0059 0.2478 0.9125 1.0
H H3 8 0.0153 0.0739 0.3648 1.0
H H4 8 0.0193 0.4020 0.9556 1.0
H H5 8 0.0436 0.1915 0.0206 1.0
H H6 8 0.0663 0.2559 0.8198 1.0
H H7 8 0.0810 0.0578 0.7098 1.0
H H8 8 0.1157 0.2539 0.4305 1.0
H H9 8 0.1274 0.2422 0.0026 1.0
H H10 8 0.1277 0.1547 0.8599 1.0
H H11 8 0.1428 0.0477 0.0776 1.0
H H12 8 0.1544 0.1684 0.2657 1.0
H H13 8 0.1682 0.4714 0.4880 1.0
H H14 8 0.1884 0.2615 0.7758 1.0
H H15 8 0.1962 0.1700 0.6348 1.0
H H16 8 0.2229 0.3485 0.8356 1.0
C C17 8 0.0193 0.1301 0.1616 1.0
C C18 8 0.0266 0.3038 0.1666 1.0
C C19 8 0.0447 0.3090 0.9367 1.0
C C20 8 0.0739 0.0554 0.2039 1.0
C C21 8 0.0784 0.1977 0.9868 1.0
C C22 8 0.0862 0.3374 0.2125 1.0
C C23 8 0.1076 0.4948 0.7329 1.0
C C24 8 0.1133 0.2648 0.8456 1.0
C C25 8 0.1153 0.1828 0.2355 1.0
C C26 8 0.1227 0.0825 0.4986 1.0
C C27 8 0.1313 0.2376 0.4717 1.0
C C28 8 0.1476 0.0565 0.5598 1.0
C C29 8 0.1629 0.3672 0.5057 1.0
C C30 8 0.1767 0.3368 0.8090 1.0
C C31 8 0.1795 0.1860 0.5939 1.0
C C32 8 0.1864 0.3394 0.5665 1.0
N N33 8 0.2203 0.4756 0.6024 1.0
O O34 8 0.0847 0.3697 0.7076 1.0
O O35 8 0.0898 0.0352 0.9615 1.0
O O36 8 0.1008 0.3698 0.8969 1.0
O O37 8 0.1557 0.4971 0.7832 1.0
O O38 8 0.2189 0.3852 0.0801 1.0
O O39 8 0.2498 0.0537 0.3468 1.0
]
|
[0.583,0.255,0.476,0.667,0.33,0.775,0.485,0.465,0.234,0.751,0.182,0.59,0.56,0.495,0.426,0.287,0.493,0.88,0.284,0.535,1.0,0.373,0.347,0.266,0.228,0.225,0.212,0.185,0.173,0.162,0.158,0.145,0.144,0.134,0.134,0.129,0.12,0.115,0.11,0.104]
|
COD
|
2230575
|
C14H22CdN4O12
|
data_[Cd4H88C56N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8440]
_cell_length_b [17.0840]
_cell_length_c [12.8550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH22C14(NO3)4]
_chemical_formula_sum '[Cd4 H88 C56 N16 O48]'
_cell_volume [2112.9842]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.2028 0.2500 1.0
H H1 8 0.0307 0.5656 0.9552 1.0
H H2 8 0.0380 0.0115 0.5927 1.0
H H3 8 0.0458 0.4235 0.1478 1.0
H H4 8 0.0780 0.0880 0.6595 1.0
H H5 8 0.0956 0.4558 0.8609 1.0
H H6 8 0.1026 0.2090 0.4614 1.0
H H7 8 0.1289 0.0145 0.2693 1.0
H H8 8 0.1332 0.1860 0.8966 1.0
H H9 8 0.1750 0.0565 0.5867 1.0
H H10 8 0.2184 0.8294 0.9406 1.0
H H11 8 0.2324 0.4740 0.2422 1.0
C C12 8 0.0001 0.3051 0.5929 1.0
C C13 8 0.1137 0.0418 0.6323 1.0
C C14 8 0.1218 0.6654 0.3668 1.0
C C15 8 0.1894 0.0046 0.2202 1.0
C C16 8 0.2289 0.2871 0.1586 1.0
C C17 8 0.2322 0.2964 0.8395 1.0
C C18 8 0.2420 0.0805 0.1895 1.0
N N19 8 0.1403 0.5885 0.3480 1.0
N N20 8 0.1837 0.1494 0.1946 1.0
O O21 8 0.0052 0.2316 0.5774 1.0
O O22 8 0.0139 0.4512 0.3925 1.0
O O23 8 0.0880 0.3533 0.5777 1.0
O O24 8 0.1229 0.3066 0.1896 1.0
O O25 8 0.1380 0.1871 0.4154 1.0
O O26 8 0.1937 0.1626 0.8755 1.0
]
|
[0.243,0.496,0.157,0.962,0.634,0.647,0.666,0.703,0.726,0.698,0.359,0.461,0.526,0.766,0.128,0.406,0.392,0.316,0.913,0.447,1.0,0.398,0.345,0.28,0.226,0.216,0.211,0.206,0.201,0.195,0.192,0.187,0.183,0.181,0.178,0.174,0.171,0.169,0.161,0.157]
|
COD
|
2211094
|
C22H14Br2O2
|
data_[H56C88Br8O8]
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 [P2_1/c]
_cell_length_a [15.4770]
_cell_length_b [8.8240]
_cell_length_c [14.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11BrO]
_chemical_formula_sum '[H56 C88 Br8 O8]'
_cell_volume [1789.1154]
_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 0.0515 0.6026 0.7022 1.0
H H1 4 0.0589 0.6612 0.1055 1.0
H H2 4 0.0867 0.1446 0.2338 1.0
H H3 4 0.0881 0.5387 0.9791 1.0
H H4 4 0.1443 0.6768 0.8700 1.0
H H5 4 0.1469 0.2144 0.6314 1.0
H H6 4 0.2949 0.0739 0.4640 1.0
H H7 4 0.2956 0.2012 0.3837 1.0
H H8 4 0.3062 0.5758 0.7572 1.0
H H9 4 0.3268 0.7282 0.9061 1.0
H H10 4 0.3686 0.0762 0.1660 1.0
H H11 4 0.4188 0.6428 0.5481 1.0
H H12 4 0.4283 0.1760 0.8953 1.0
H H13 4 0.4765 0.5960 0.2933 1.0
C C14 4 0.0779 0.5496 0.6611 1.0
C C15 4 0.0819 0.7170 0.0624 1.0
C C16 4 0.0964 0.6292 0.5805 1.0
C C17 4 0.0973 0.0974 0.1788 1.0
C C18 4 0.0984 0.6436 0.9880 1.0
C C19 4 0.1317 0.7267 0.9229 1.0
C C20 4 0.1319 0.5401 0.5163 1.0
C C21 4 0.1331 0.1824 0.1174 1.0
C C22 4 0.1460 0.6208 0.4353 1.0
C C23 4 0.1479 0.1152 0.0372 1.0
C C24 4 0.1864 0.2232 0.9797 1.0
C C25 4 0.3152 0.1770 0.4566 1.0
C C26 4 0.3705 0.5619 0.7787 1.0
C C27 4 0.3914 0.7199 0.9269 1.0
C C28 4 0.4081 0.0250 0.2238 1.0
C C29 4 0.4180 0.1900 0.5060 1.0
C C30 4 0.4303 0.6316 0.8698 1.0
C C31 4 0.4418 0.0254 0.6636 1.0
C C32 4 0.4454 0.7062 0.5121 1.0
C C33 4 0.4641 0.2246 0.9562 1.0
C C34 4 0.4726 0.1149 0.5984 1.0
C C35 4 0.4996 0.0403 0.2490 1.0
Br Br36 4 0.1809 0.5252 0.3346 1.0
Br Br37 4 0.3166 0.5220 0.1402 1.0
O O38 4 0.1377 0.1892 0.4167 1.0
O O39 4 0.2767 0.2159 0.0084 1.0
]
|
[0.162,0.358,0.236,0.476,0.476,0.282,0.454,0.267,0.425,0.355,0.418,0.394,0.517,0.372,0.327,0.588,0.337,0.718,0.589,0.848,1.0,0.989,0.964,0.869,0.794,0.711,0.696,0.695,0.689,0.673,0.67,0.67,0.609,0.596,0.591,0.58,0.571,0.55,0.546,0.537]
|
COD
|
2236291
|
C18H23N3O4
|
data_[H184C144N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7426]
_cell_length_b [23.4730]
_cell_length_c [20.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C18N3O4]
_chemical_formula_sum '[H184 C144 N24 O32]'
_cell_volume [3609.3266]
_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 0.0013 0.6079 0.4965 1.0
H H1 4 0.0147 0.1467 0.0675 1.0
H H2 4 0.0263 0.6352 0.0753 1.0
H H3 4 0.0370 0.0591 0.2282 1.0
H H4 4 0.0508 0.1314 0.5397 1.0
H H5 4 0.0513 0.0843 0.1576 1.0
H H6 4 0.0556 0.2187 0.2962 1.0
H H7 4 0.0649 0.0418 0.8865 1.0
H H8 4 0.0892 0.2335 0.5243 1.0
H H9 4 0.0903 0.5353 0.7930 1.0
H H10 4 0.1045 0.0095 0.3513 1.0
H H11 4 0.1110 0.6578 0.3071 1.0
H H12 4 0.1340 0.1171 0.2233 1.0
H H13 4 0.1351 0.2308 0.4093 1.0
H H14 4 0.1555 0.6490 0.4880 1.0
H H15 4 0.1623 0.6289 0.6024 1.0
H H16 4 0.1675 0.0564 0.8286 1.0
H H17 4 0.1727 0.2181 0.0734 1.0
H H18 4 0.1936 0.5048 0.4869 1.0
H H19 4 0.1950 0.6045 0.1811 1.0
H H20 4 0.2262 0.0046 0.8764 1.0
H H21 4 0.2423 0.6422 0.7155 1.0
H H22 4 0.2530 0.0857 0.6700 1.0
H H23 4 0.2609 0.5322 0.8482 1.0
H H24 4 0.2615 0.2361 0.0127 1.0
H H25 4 0.2675 0.5244 0.5989 1.0
H H26 4 0.2725 0.1256 0.7332 1.0
H H27 4 0.2775 0.0003 0.4576 1.0
H H28 4 0.2915 0.7486 0.9705 1.0
H H29 4 0.2929 0.1507 0.6631 1.0
H H30 4 0.2962 0.1039 0.3637 1.0
H H31 4 0.3196 0.1320 0.8444 1.0
H H32 4 0.3220 0.6604 0.8149 1.0
H H33 4 0.3320 0.5805 0.2794 1.0
H H34 4 0.3725 0.0988 0.4783 1.0
H H35 4 0.3740 0.1597 0.9158 1.0
H H36 4 0.3948 0.2122 0.1989 1.0
H H37 4 0.4098 0.2463 0.7605 1.0
H H38 4 0.4112 0.0035 0.6218 1.0
H H39 4 0.4181 0.7460 0.1355 1.0
H H40 4 0.4291 0.7160 0.2488 1.0
H H41 4 0.4301 0.6140 0.3738 1.0
H H42 4 0.4656 0.6323 0.9134 1.0
H H43 4 0.4895 0.5775 0.7710 1.0
H H44 4 0.4981 0.1343 0.0141 1.0
H H45 4 0.4994 0.1160 0.8899 1.0
C C46 4 0.0023 0.6972 0.5822 1.0
C C47 4 0.0104 0.2496 0.3163 1.0
C C48 4 0.0302 0.6444 0.4800 1.0
C C49 4 0.0313 0.6059 0.9830 1.0
C C50 4 0.0379 0.0935 0.2026 1.0
C C51 4 0.0592 0.2431 0.8845 1.0
C C52 4 0.0771 0.6076 0.0519 1.0
C C53 4 0.1034 0.7136 0.7237 1.0
C C54 4 0.1098 0.5655 0.9477 1.0
C C55 4 0.1173 0.6599 0.6223 1.0
C C56 4 0.1354 0.5283 0.8398 1.0
C C57 4 0.1515 0.2310 0.0275 1.0
C C58 4 0.1532 0.7251 0.7964 1.0
C C59 4 0.1656 0.6680 0.6906 1.0
C C60 4 0.1785 0.0424 0.8739 1.0
C C61 4 0.1962 0.5698 0.0881 1.0
C C62 4 0.2268 0.5270 0.9814 1.0
C C63 4 0.2455 0.5756 0.1595 1.0
C C64 4 0.2693 0.5287 0.0511 1.0
C C65 4 0.2701 0.0194 0.0145 1.0
C C66 4 0.3141 0.1181 0.6921 1.0
C C67 4 0.3149 0.0077 0.0820 1.0
C C68 4 0.3377 0.0672 0.9865 1.0
C C69 4 0.3696 0.1313 0.3872 1.0
C C70 4 0.3790 0.1257 0.8898 1.0
C C71 4 0.4147 0.1288 0.4557 1.0
C C72 4 0.4182 0.7138 0.0427 1.0
C C73 4 0.4254 0.6632 0.9351 1.0
C C74 4 0.4277 0.0418 0.1259 1.0
C C75 4 0.4342 0.1753 0.3529 1.0
C C76 4 0.4451 0.2174 0.2456 1.0
C C77 4 0.4510 0.1020 0.0308 1.0
C C78 4 0.4607 0.7165 0.1124 1.0
C C79 4 0.4711 0.0247 0.1974 1.0
C C80 4 0.4783 0.6695 0.0071 1.0
C C81 4 0.4943 0.0897 0.0982 1.0
N N82 4 0.0477 0.1891 0.9854 1.0
N N83 4 0.2735 0.6903 0.8329 1.0
N N84 4 0.2945 0.0795 0.9192 1.0
N N85 4 0.3235 0.6998 0.9010 1.0
N N86 4 0.3574 0.5421 0.1950 1.0
N N87 4 0.3984 0.5539 0.2632 1.0
O O88 4 0.0622 0.5683 0.8795 1.0
O O89 4 0.0887 0.7352 0.3240 1.0
O O90 4 0.1189 0.6225 0.2990 1.0
O O91 4 0.3173 0.7440 0.5108 1.0
O O92 4 0.3858 0.1734 0.2842 1.0
O O93 4 0.3881 0.0099 0.5812 1.0
O O94 4 0.3940 0.5150 0.7200 1.0
O O95 4 0.4931 0.1067 0.7064 1.0
]
|
[0.288,0.309,0.262,0.307,0.183,0.284,0.274,0.323,0.154,0.269,0.308,0.17,0.26,0.259,0.613,0.566,0.426,0.408,0.453,0.194,1.0,0.74,0.689,0.66,0.448,0.231,0.217,0.185,0.174,0.151,0.144,0.135,0.131,0.128,0.125,0.122,0.109,0.1,0.1,0.099]
|
COD
|
2200522
|
C38H44O2
|
data_[H88C76O4]
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 [8.6623]
_cell_length_b [18.1338]
_cell_length_c [11.2258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C19O]
_chemical_formula_sum '[H88 C76 O4]'
_cell_volume [1490.4799]
_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 0.0139 0.5370 0.3686 1.0
H H1 4 0.0259 0.7275 0.1873 1.0
H H2 4 0.0455 0.2326 0.1359 1.0
H H3 4 0.1193 0.0812 0.6706 1.0
H H4 4 0.1328 0.6633 0.0653 1.0
H H5 4 0.1789 0.5366 0.0932 1.0
H H6 4 0.2047 0.1726 0.1912 1.0
H H7 4 0.2055 0.5960 0.8863 1.0
H H8 4 0.2660 0.6859 0.5857 1.0
H H9 4 0.2739 0.0658 0.8318 1.0
H H10 4 0.2938 0.0460 0.1757 1.0
H H11 4 0.3016 0.2058 0.6161 1.0
H H12 4 0.3040 0.0964 0.4934 1.0
H H13 4 0.3163 0.0076 0.0575 1.0
H H14 4 0.3923 0.2212 0.4466 1.0
H H15 4 0.4134 0.7442 0.4397 1.0
H H16 4 0.4243 0.6845 0.0279 1.0
H H17 4 0.4371 0.1688 0.7664 1.0
H H18 4 0.4411 0.0544 0.6378 1.0
H H19 4 0.4844 0.0511 0.1849 1.0
H H20 4 0.4865 0.2470 0.7290 1.0
H H21 4 0.4911 0.0629 0.5203 1.0
C C22 4 0.0057 0.6542 0.5138 1.0
C C23 4 0.0077 0.6384 0.2895 1.0
C C24 4 0.0300 0.0987 0.8052 1.0
C C25 4 0.0383 0.5626 0.3066 1.0
C C26 4 0.0444 0.6758 0.1994 1.0
C C27 4 0.0705 0.1793 0.1365 1.0
C C28 4 0.1033 0.5234 0.2358 1.0
C C29 4 0.1044 0.1219 0.9446 1.0
C C30 4 0.1082 0.6375 0.1271 1.0
C C31 4 0.1365 0.5622 0.1442 1.0
C C32 4 0.1429 0.0587 0.7592 1.0
C C33 4 0.1547 0.6111 0.7914 1.0
C C34 4 0.1907 0.6646 0.6143 1.0
C C35 4 0.2692 0.6448 0.7551 1.0
C C36 4 0.3512 0.0501 0.1208 1.0
C C37 4 0.4299 0.1989 0.6911 1.0
C C38 4 0.4327 0.0868 0.5647 1.0
C C39 4 0.4701 0.6600 0.8685 1.0
C C40 4 0.4798 0.7099 0.9827 1.0
O O41 4 0.2917 0.1166 0.0395 1.0
]
|
[0.201,0.421,0.365,0.236,0.41,0.13,0.185,0.261,0.238,0.369,0.741,0.47,0.409,0.108,0.387,0.694,0.506,0.654,0.675,0.641,1.0,0.793,0.562,0.525,0.524,0.463,0.444,0.374,0.34,0.329,0.309,0.308,0.252,0.217,0.201,0.189,0.188,0.179,0.157,0.157]
|
COD
|
2020692
|
C10H16Cu2N8O7S4
|
data_[Cu8H64.0C40.0S16N32O28]
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 [7.3790]
_cell_length_b [18.7800]
_cell_length_c [14.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H16C10S4N8O7]
_chemical_formula_sum '[Cu8 H64.0 C40.0 S16 N32 O28]'
_cell_volume [2030.1632]
_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 0.3242 0.0484 0.2110 0.765
Cu Cu1 4 0.3708 0.0656 0.2021 0.235
Cu Cu2 4 0.4045 0.6712 0.1832 0.206
Cu Cu3 4 0.4280 0.6785 0.1585 0.794
H H4 4 0.0281 0.1927 0.4664 0.206
H H5 4 0.0294 0.0504 0.0918 0.235
H H6 4 0.0539 0.6353 0.1667 0.794
H H7 4 0.0625 0.0505 0.9859 0.235
H H8 4 0.0763 0.1745 0.4102 0.794
H H9 4 0.1055 0.0027 0.1068 0.765
H H10 4 0.1072 0.6591 0.1936 0.206
H H11 4 0.1816 0.6983 0.0159 0.206
H H12 4 0.1957 0.0588 0.9579 0.765
H H13 4 0.1975 0.7472 0.2356 0.794
H H14 4 0.2256 0.7269 0.0471 0.794
H H15 4 0.2342 0.5438 0.6204 0.235
H H16 4 0.2500 0.1388 0.8110 1.0
H H17 4 0.2501 0.7371 0.7291 0.206
H H18 4 0.2503 0.7183 0.6197 0.206
H H19 4 0.2620 0.5780 0.3230 1.0
H H20 4 0.2830 0.5843 0.8040 1.0
H H21 4 0.3244 0.7062 0.6705 0.794
H H22 4 0.3260 0.6470 0.3730 1.0
H H23 4 0.3425 0.0979 0.0268 0.765
H H24 4 0.3544 0.5641 0.6544 0.765
H H25 4 0.3760 0.1920 0.8680 1.0
H H26 4 0.3946 0.0772 0.0553 0.235
H H27 4 0.4150 0.6323 0.8540 1.0
H H28 4 0.4537 0.5280 0.6209 0.235
H H29 4 0.4828 0.5150 0.5929 0.765
C C30 4 0.1058 0.0707 0.0460 0.235
C C31 4 0.1577 0.1860 0.1420 1.0
C C32 4 0.2185 0.0150 0.0845 0.765
C C33 4 0.2197 0.0763 0.0213 0.765
C C34 4 0.2693 0.2350 0.7629 1.0
C C35 4 0.2827 0.5444 0.0777 1.0
C C36 4 0.2971 0.0471 0.0689 0.235
C C37 4 0.3310 0.5134 0.6067 0.235
C C38 4 0.3672 0.5256 0.6136 0.765
C C39 4 0.4898 0.5379 0.8598 1.0
C C40 4 0.0483 0.6559 0.1045 0.794
C C41 4 0.0940 0.6732 0.0521 0.206
C C42 4 0.1379 0.6907 0.1468 0.206
C C43 4 0.1794 0.7158 0.1038 0.794
C C44 4 0.2200 0.7500 0.1670 0.206
C C45 4 0.2400 0.7436 0.6775 0.794
S S46 4 0.0533 0.1446 0.0421 0.765
S S47 4 0.0712 0.1667 0.0419 0.235
S S48 4 0.0940 0.5847 0.0218 1.0
S S49 4 0.1181 0.2250 0.6659 1.0
S S50 4 0.3216 0.0461 0.5617 1.0
N N51 4 0.0495 0.0321 0.7610 1.0
N N52 4 0.2696 0.1551 0.2025 1.0
N N53 4 0.3087 0.1820 0.8206 1.0
N N54 4 0.3395 0.2008 0.2709 1.0
N N55 4 0.3828 0.5928 0.8361 1.0
N N56 4 0.4050 0.5741 0.1339 1.0
N N57 4 0.4668 0.0268 0.3264 1.0
N N58 4 0.4863 0.7489 0.9679 1.0
O O59 4 0.0203 0.5926 0.7440 1.0
O O60 4 0.0345 0.0203 0.2716 1.0
O O61 4 0.2039 0.0252 0.8011 1.0
O O62 4 0.3426 0.6159 0.3199 1.0
O O63 4 0.4103 0.7387 0.8902 1.0
O O64 4 0.4297 0.1995 0.4905 1.0
O O65 4 0.4733 0.6912 0.5047 1.0
]
|
[0.35,0.17,0.31,0.315,0.279,0.241,0.189,0.421,0.345,0.33,0.553,0.509,0.391,0.345,0.646,0.256,0.834,0.551,0.331,0.396,1.0,0.98,0.947,0.757,0.753,0.672,0.651,0.559,0.556,0.531,0.524,0.5,0.482,0.47,0.456,0.438,0.434,0.416,0.415,0.406]
|
COD
|
2205512
|
C10H12N2O7S
|
data_[H48C40S4N8O28]
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 [6.9483]
_cell_length_b [22.4844]
_cell_length_c [8.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10SN2O7]
_chemical_formula_sum '[H48 C40 S4 N8 O28]'
_cell_volume [1285.2612]
_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 0.0234 0.2176 0.4408 1.0
H H1 4 0.0512 0.6581 0.7024 1.0
H H2 4 0.0969 0.6270 0.8747 1.0
H H3 4 0.1300 0.2290 0.2757 1.0
H H4 4 0.1878 0.2327 0.9344 1.0
H H5 4 0.2284 0.5174 0.3222 1.0
H H6 4 0.2637 0.6614 0.7858 1.0
H H7 4 0.3046 0.0609 0.2629 1.0
H H8 4 0.3360 0.1248 0.7430 1.0
H H9 4 0.3593 0.6846 0.1066 1.0
H H10 4 0.4571 0.7484 0.0853 1.0
H H11 4 0.4971 0.7115 0.2496 1.0
C C12 4 0.1463 0.2280 0.3945 1.0
C C13 4 0.1486 0.6366 0.7692 1.0
C C14 4 0.1979 0.5729 0.5153 1.0
C C15 4 0.2011 0.5798 0.6843 1.0
C C16 4 0.2326 0.5195 0.4375 1.0
C C17 4 0.2479 0.5276 0.7690 1.0
C C18 4 0.2736 0.0310 0.0302 1.0
C C19 4 0.2793 0.0267 0.1976 1.0
C C20 4 0.3088 0.0902 0.9541 1.0
C C21 4 0.4749 0.7085 0.1315 1.0
S S22 4 0.3234 0.1741 0.4537 1.0
N N23 4 0.1561 0.6239 0.4059 1.0
N N24 4 0.2701 0.5285 0.9483 1.0
O O25 4 0.0829 0.6131 0.2710 1.0
O O26 4 0.2000 0.6739 0.4538 1.0
O O27 4 0.2019 0.0129 0.5214 1.0
O O28 4 0.3185 0.0868 0.7965 1.0
O O29 4 0.3239 0.1353 0.0327 1.0
O O30 4 0.3552 0.1820 0.6365 1.0
O O31 4 0.3610 0.5692 0.0127 1.0
]
|
[0.299,0.622,0.52,0.315,0.087,0.384,0.708,0.562,0.167,0.175,0.369,0.478,0.506,0.4,0.298,0.997,0.274,0.607,0.606,0.769,1.0,0.776,0.771,0.755,0.685,0.681,0.62,0.591,0.577,0.527,0.519,0.492,0.446,0.37,0.364,0.338,0.318,0.287,0.285,0.278]
|
COD
|
2217843
|
C9H12N4O2S
|
data_[H96C72S8N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.5615]
_cell_length_b [4.6805]
_cell_length_c [22.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C9S(N2O)2]
_chemical_formula_sum '[H96 C72 S8 N32 O16]'
_cell_volume [2351.7553]
_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 0.0011 0.3160 0.9450 1.0
H H1 8 0.0210 0.2380 0.6394 1.0
H H2 8 0.0280 0.2570 0.3455 1.0
H H3 8 0.0517 0.0120 0.7826 1.0
H H4 8 0.0859 0.2450 0.4780 1.0
H H5 8 0.1412 0.3590 0.2347 1.0
H H6 8 0.1666 0.0360 0.0426 1.0
H H7 8 0.1878 0.6920 0.6673 1.0
H H8 8 0.1913 0.3300 0.9810 1.0
H H9 8 0.2005 0.3790 0.4241 1.0
H H10 8 0.2445 0.1830 0.2313 1.0
H H11 8 0.2473 0.5220 0.6416 1.0
C C12 8 0.0611 0.1405 0.3738 1.0
C C13 8 0.0713 0.5057 0.6364 1.0
C C14 8 0.0741 0.0295 0.8351 1.0
C C15 8 0.0958 0.1362 0.4520 1.0
C C16 8 0.1225 0.2111 0.8734 1.0
C C17 8 0.1349 0.3927 0.8296 1.0
C C18 8 0.1439 0.0388 0.9904 1.0
C C19 8 0.1574 0.2112 0.9521 1.0
C C20 8 0.1835 0.4015 0.3710 1.0
S S21 8 0.0859 0.6994 0.5855 1.0
N N22 8 0.0245 0.3422 0.6065 1.0
N N23 8 0.0998 0.3607 0.7564 1.0
N N24 8 0.1093 0.4794 0.2133 1.0
N N25 8 0.1995 0.7460 0.8385 1.0
O O26 8 0.2285 0.6577 0.7020 1.0
O O27 8 0.2443 0.9359 0.8873 1.0
]
|
[0.601,0.224,0.688,0.93,0.715,0.938,0.941,0.229,0.967,0.437,0.791,0.699,0.688,0.525,0.683,0.873,0.812,0.468,0.596,0.915,1.0,0.76,0.645,0.616,0.559,0.535,0.506,0.44,0.322,0.319,0.295,0.204,0.183,0.158,0.151,0.137,0.134,0.131,0.128,0.115]
|
COD
|
2224026
|
C22H30N4NiO8
|
data_[Ni2H60C44N8O16]
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 [13.2905]
_cell_length_b [5.8649]
_cell_length_c [15.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH30C22(NO2)4]
_chemical_formula_sum '[Ni2 H60 C44 N8 O16]'
_cell_volume [1226.3214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0744 0.6507 0.2241 1.0
H H2 4 0.0804 0.1085 0.3113 1.0
H H3 4 0.0880 0.2094 0.4032 1.0
H H4 4 0.1664 0.0247 0.3836 1.0
H H5 4 0.1806 0.6977 0.5281 1.0
H H6 4 0.2350 0.6225 0.3005 1.0
H H7 4 0.2786 0.0444 0.1773 1.0
H H8 4 0.3057 0.2492 0.0213 1.0
H H9 4 0.3223 0.6248 0.1125 1.0
H H10 4 0.3619 0.1042 0.4607 1.0
H H11 4 0.3831 0.0920 0.8217 1.0
H H12 4 0.3933 0.7368 0.0544 1.0
H H13 4 0.4086 0.1631 0.9962 1.0
H H14 4 0.4338 0.6957 0.1510 1.0
H H15 4 0.4626 0.6023 0.8233 1.0
C C16 4 0.0277 0.6099 0.8934 1.0
C C17 4 0.0754 0.1328 0.6524 1.0
C C18 4 0.0969 0.0748 0.3709 1.0
C C19 4 0.1151 0.5279 0.2140 1.0
C C20 4 0.1401 0.1839 0.1381 1.0
C C21 4 0.2114 0.5124 0.2601 1.0
C C22 4 0.2372 0.1673 0.1859 1.0
C C23 4 0.2730 0.1699 0.7456 1.0
C C24 4 0.3711 0.2048 0.5088 1.0
C C25 4 0.3911 0.6364 0.1016 1.0
C C26 4 0.4941 0.6825 0.8706 1.0
N N27 4 0.0618 0.7487 0.4539 1.0
N N28 4 0.4272 0.0872 0.5819 1.0
O O29 4 0.1130 0.0218 0.0807 1.0
O O30 4 0.1627 0.7088 0.9904 1.0
O O31 4 0.3693 0.1969 0.7877 1.0
O O32 4 0.4592 0.6291 0.3845 1.0
]
|
[0.403,0.439,0.425,0.272,0.961,0.58,0.21,0.338,0.362,0.69,0.198,0.562,0.626,0.156,0.925,0.512,0.467,0.999,0.229,0.798,1.0,0.717,0.674,0.653,0.48,0.396,0.393,0.391,0.356,0.337,0.302,0.292,0.29,0.245,0.243,0.243,0.232,0.219,0.213,0.212]
|
COD
|
2232459
|
C12H40N8S6Sn2
|
data_[Sn4H80C24S12N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9280]
_cell_length_b [14.8845]
_cell_length_c [10.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH20C6S3N4]
_chemical_formula_sum '[Sn4 H80 C24 S12 N16]'
_cell_volume [1364.1479]
_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 0.0108 0.0319 0.1629 1.0
H H1 4 0.0551 0.7390 0.9639 1.0
H H2 4 0.0677 0.6423 0.9538 1.0
H H3 4 0.0715 0.6819 0.0849 1.0
H H4 4 0.1600 0.1167 0.5573 1.0
H H5 4 0.1620 0.1621 0.7817 1.0
H H6 4 0.1715 0.2182 0.5213 1.0
H H7 4 0.1862 0.2382 0.2463 1.0
H H8 4 0.2965 0.6209 0.6019 1.0
H H9 4 0.2991 0.6084 0.7436 1.0
H H10 4 0.3308 0.0532 0.7984 1.0
H H11 4 0.3637 0.6388 0.2113 1.0
H H12 4 0.3835 0.6813 0.7201 1.0
H H13 4 0.3875 0.2407 0.4689 1.0
H H14 4 0.3942 0.1344 0.3106 1.0
H H15 4 0.4493 0.5041 0.7105 1.0
H H16 4 0.4565 0.6297 0.0462 1.0
H H17 4 0.4596 0.0663 0.6565 1.0
H H18 4 0.4603 0.7186 0.5148 1.0
H H19 4 0.4711 0.0870 0.9351 1.0
H H20 4 0.4954 0.6868 0.3143 1.0
C C21 4 0.1339 0.1775 0.5717 1.0
C C22 4 0.2059 0.1995 0.7327 1.0
C C23 4 0.4166 0.0930 0.8308 1.0
C C24 4 0.4481 0.2474 0.9178 1.0
C C25 4 0.4834 0.5652 0.7390 1.0
C C26 4 0.4856 0.1665 0.3699 1.0
S S27 4 0.1381 0.0810 0.0165 1.0
S S28 4 0.1502 0.6469 0.3362 1.0
S S29 4 0.1860 0.5292 0.8798 1.0
N N30 4 0.0318 0.6860 0.9888 1.0
N N31 4 0.3527 0.6248 0.6970 1.0
N N32 4 0.3655 0.1846 0.7955 1.0
N N33 4 0.4295 0.6814 0.2125 1.0
]
|
[0.363,0.418,0.308,0.5,0.281,0.634,0.22,0.299,0.349,0.11,0.513,0.46,0.471,0.692,0.271,0.76,0.817,0.809,0.227,0.914,1.0,0.892,0.873,0.871,0.821,0.74,0.74,0.706,0.685,0.633,0.595,0.59,0.582,0.579,0.569,0.557,0.552,0.534,0.517,0.514]
|
COD
|
2015800
|
C16H13N3O5S
|
data_[H104C128S8N24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.3000]
_cell_length_b [9.9352]
_cell_length_c [14.6945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C16SN3O5]
_chemical_formula_sum '[H104 C128 S8 N24 O40]'
_cell_volume [3235.1277]
_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 0.0222 0.4556 0.6669 1.0
H H1 8 0.0404 0.2805 0.8938 1.0
H H2 8 0.0440 0.2531 0.3108 1.0
H H3 8 0.0592 0.1156 0.3652 1.0
H H4 8 0.1068 0.4854 0.0962 1.0
H H5 8 0.1128 0.1616 0.6646 1.0
H H6 8 0.1287 0.4035 0.4649 1.0
H H7 8 0.1324 0.3544 0.7543 1.0
H H8 8 0.1339 0.0504 0.2257 1.0
H H9 8 0.1717 0.3316 0.9081 1.0
H H10 8 0.1739 0.1321 0.4596 1.0
H H11 8 0.2240 0.2882 0.2227 1.0
H H12 8 0.2360 0.4074 0.2964 1.0
C C13 8 0.0061 0.2460 0.4963 1.0
C C14 8 0.0066 0.3078 0.9233 1.0
C C15 8 0.0309 0.4099 0.6131 1.0
C C16 8 0.0557 0.2795 0.4513 1.0
C C17 8 0.0696 0.2124 0.3630 1.0
C C18 8 0.0808 0.4450 0.5709 1.0
C C19 8 0.0934 0.3795 0.4919 1.0
C C20 8 0.1294 0.1531 0.7268 1.0
C C21 8 0.1407 0.2677 0.7800 1.0
C C22 8 0.1419 0.0266 0.7634 1.0
C C23 8 0.1508 0.3247 0.2939 1.0
C C24 8 0.1643 0.2544 0.8704 1.0
C C25 8 0.1661 0.0095 0.8546 1.0
C C26 8 0.1764 0.1324 0.3921 1.0
C C27 8 0.1770 0.1265 0.9057 1.0
C C28 8 0.2173 0.3177 0.2851 1.0
S S29 8 0.2496 0.3020 0.6309 1.0
N N30 8 0.0368 0.1430 0.0417 1.0
N N31 8 0.1325 0.2260 0.3481 1.0
N N32 8 0.2029 0.1190 0.0019 1.0
O O33 8 0.0465 0.1342 0.1254 1.0
O O34 8 0.0614 0.0720 0.9885 1.0
O O35 8 0.1167 0.4086 0.2566 1.0
O O36 8 0.1891 0.2074 0.0541 1.0
O O37 8 0.2379 0.0262 0.0250 1.0
]
|
[0.285,0.773,0.957,0.178,0.557,0.542,0.348,0.274,0.555,0.373,0.43,0.627,0.63,0.513,0.785,0.515,0.341,0.704,0.869,0.729,1.0,0.881,0.849,0.642,0.6,0.572,0.547,0.527,0.485,0.428,0.417,0.405,0.381,0.318,0.29,0.255,0.247,0.235,0.231,0.212]
|
COD
|
2229726
|
C7H10N2O5
|
data_[H40C28N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6132]
_cell_length_b [14.3779]
_cell_length_c [7.9396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7N2O5]
_chemical_formula_sum '[H40 C28 N8 O20]'
_cell_volume [861.0443]
_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 0.0221 0.1743 0.8758 1.0
H H1 4 0.0259 0.5865 0.5227 1.0
H H2 4 0.0524 0.1582 0.4457 1.0
H H3 4 0.1212 0.0368 0.7610 1.0
H H4 4 0.1345 0.1496 0.0503 1.0
H H5 4 0.1811 0.0995 0.3943 1.0
H H6 4 0.2230 0.7381 0.9347 1.0
H H7 4 0.2403 0.0173 0.9340 1.0
H H8 4 0.2932 0.2499 0.3308 1.0
H H9 4 0.4860 0.0195 0.7208 1.0
C C10 4 0.0694 0.1244 0.9485 1.0
C C11 4 0.1908 0.0663 0.8579 1.0
C C12 4 0.2636 0.6204 0.9050 1.0
C C13 4 0.3383 0.1176 0.7972 1.0
C C14 4 0.4211 0.6457 0.8223 1.0
C C15 4 0.4352 0.6737 0.3065 1.0
C C16 4 0.4910 0.7288 0.7827 1.0
N N17 4 0.3607 0.2094 0.7927 1.0
N N18 4 0.4705 0.0784 0.7301 1.0
O O19 4 0.1545 0.1555 0.4138 1.0
O O20 4 0.1762 0.6890 0.9566 1.0
O O21 4 0.2260 0.5390 0.9189 1.0
O O22 4 0.3026 0.6612 0.3876 1.0
O O23 4 0.4800 0.1112 0.2502 1.0
]
|
[0.189,0.512,0.296,0.383,0.13,0.296,0.237,0.568,0.396,0.305,0.415,0.522,0.137,0.863,0.75,0.44,0.283,0.589,0.465,0.664,1.0,0.131,0.125,0.11,0.096,0.08,0.073,0.068,0.058,0.048,0.045,0.041,0.039,0.037,0.035,0.035,0.033,0.033,0.032,0.03]
|
COD
|
2239601
|
C8H6Br2O4
|
data_[H12C16Br4O8]
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 [P2_1/c]
_cell_length_a [9.4456]
_cell_length_b [5.4877]
_cell_length_c [10.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4BrO2]
_chemical_formula_sum '[H12 C16 Br4 O8]'
_cell_volume [475.7144]
_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 0.2154 0.7467 0.3109 1.0
H H1 4 0.2928 0.5457 0.4320 1.0
H H2 4 0.4063 0.7333 0.4138 1.0
C C3 4 0.0061 0.2060 0.5888 1.0
C C4 4 0.1509 0.5656 0.0024 1.0
C C5 4 0.1520 0.1194 0.5866 1.0
C C6 4 0.3023 0.7112 0.4080 1.0
Br Br7 4 0.3483 0.2107 0.2070 1.0
O O8 4 0.0091 0.1143 0.1574 1.0
O O9 4 0.2912 0.6260 0.0097 1.0
]
|
[0.653,0.759,0.372,0.209,0.282,0.782,0.381,0.259,0.811,0.429,0.228,0.588,0.588,0.75,0.577,0.797,0.509,0.464,0.627,1.0,1.0,0.839,0.823,0.799,0.776,0.748,0.713,0.667,0.612,0.576,0.566,0.56,0.522,0.517,0.474,0.46,0.442,0.419,0.414,0.398]
|
COD
|
2225014
|
C32H22FeN7O2
|
data_[Fe2H44C64N14O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.3717]
_cell_length_b [10.1190]
_cell_length_c [13.3861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [FeH22C32N7O2]
_chemical_formula_sum '[Fe2 H44 C64 N14 O4]'
_cell_volume [1278.2071]
_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
[
Fe Fe0 2 0.5000 0.1276 0.2500 1.0
H H1 4 0.0019 0.2569 0.5255 1.0
H H2 4 0.0152 0.2307 0.1561 1.0
H H3 4 0.1376 0.0865 0.3354 1.0
H H4 4 0.1399 0.4925 0.0669 1.0
H H5 4 0.1614 0.4540 0.7443 1.0
H H6 4 0.1764 0.1491 0.6988 1.0
H H7 4 0.2687 0.3153 0.0613 1.0
H H8 4 0.2755 0.4920 0.4679 1.0
H H9 4 0.3232 0.0636 0.9201 1.0
H H10 4 0.4296 0.1992 0.8803 1.0
H H11 4 0.4349 0.3639 0.6337 1.0
C C12 4 0.0550 0.1841 0.4139 1.0
C C13 4 0.0666 0.2005 0.5225 1.0
C C14 4 0.1465 0.0996 0.4096 1.0
C C15 4 0.1706 0.1361 0.6259 1.0
C C16 4 0.2022 0.4435 0.1381 1.0
C C17 4 0.2149 0.4752 0.2423 1.0
C C18 4 0.2537 0.0318 0.5133 1.0
C C19 4 0.2679 0.0516 0.6245 1.0
C C20 4 0.2811 0.3383 0.1354 1.0
C C21 4 0.3087 0.4017 0.3481 1.0
C C22 4 0.3280 0.4246 0.4601 1.0
C C23 4 0.3394 0.0576 0.9977 1.0
C C24 4 0.3877 0.3004 0.3397 1.0
C C25 4 0.4236 0.3487 0.5588 1.0
C C26 4 0.4879 0.2248 0.4424 1.0
C C27 4 0.4956 0.2493 0.9495 1.0
N N28 4 0.1095 0.2813 0.8437 1.0
N N29 4 0.3726 0.2701 0.2338 1.0
N N30 4 0.4385 0.1316 0.0830 1.0
N N31 2 0.0000 0.2813 0.7500 1.0
O O32 4 0.3652 0.0044 0.2275 1.0
]
|
[0.302,0.356,0.4,0.131,0.246,0.775,0.623,0.215,0.544,0.41,0.511,0.513,0.752,0.555,0.421,0.469,0.548,0.678,0.176,0.437,1.0,0.447,0.322,0.276,0.276,0.27,0.258,0.225,0.224,0.211,0.184,0.18,0.179,0.176,0.174,0.157,0.153,0.148,0.144,0.143]
|
COD
|
2231550
|
C18H19EuN4O13
|
data_[Eu2H38C36N8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4530]
_cell_length_b [10.9757]
_cell_length_c [12.7124]
_cell_angle_alpha [112.1120]
_cell_angle_beta [91.6140]
_cell_angle_gamma [104.4530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuH19C18N4O13]
_chemical_formula_sum '[Eu2 H38 C36 N8 O26]'
_cell_volume [1048.2506]
_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
[
Eu Eu0 2 0.2417 0.3080 0.0214 1.0
H H1 2 0.0036 0.5502 0.8743 1.0
H H2 2 0.0456 0.6678 0.8541 1.0
H H3 2 0.0501 0.6869 0.3122 1.0
H H4 2 0.0510 0.0190 0.4340 1.0
H H5 2 0.1247 0.7334 0.7012 1.0
H H6 2 0.1577 0.7772 0.1398 1.0
H H7 2 0.1578 0.3920 0.3409 1.0
H H8 2 0.2081 0.7556 0.5326 1.0
H H9 2 0.2738 0.8314 0.9372 1.0
H H10 2 0.3003 0.1126 0.6334 1.0
H H11 2 0.3140 0.8382 0.1259 1.0
H H12 2 0.3295 0.5815 0.0506 1.0
H H13 2 0.3379 0.7294 0.8700 1.0
H H14 2 0.3469 0.0936 0.8519 1.0
H H15 2 0.3981 0.5117 0.5391 1.0
H H16 2 0.4085 0.7967 0.3345 1.0
H H17 2 0.4122 0.1032 0.9558 1.0
H H18 2 0.4404 0.5907 0.1361 1.0
H H19 2 0.4804 0.8358 0.7199 1.0
C C20 2 0.0240 0.3438 0.5470 1.0
C C21 2 0.0343 0.0408 0.7756 1.0
C C22 2 0.0399 0.3498 0.6578 1.0
C C23 2 0.0585 0.7001 0.6311 1.0
C C24 2 0.1313 0.0377 0.2964 1.0
C C25 2 0.1457 0.0513 0.4085 1.0
C C26 2 0.1580 0.3997 0.5021 1.0
C C27 2 0.1947 0.4124 0.7223 1.0
C C28 2 0.2122 0.3950 0.8333 1.0
C C29 2 0.2606 0.0819 0.1297 1.0
C C30 2 0.2722 0.0831 0.2488 1.0
C C31 2 0.3019 0.1056 0.4725 1.0
C C32 2 0.3109 0.4698 0.5681 1.0
C C33 2 0.3298 0.4757 0.6784 1.0
C C34 2 0.4269 0.1359 0.3119 1.0
C C35 2 0.4412 0.1460 0.4248 1.0
C C36 2 0.4760 0.8205 0.4023 1.0
C C37 2 0.4976 0.5533 0.7499 1.0
N N38 2 0.1008 0.3697 0.3892 1.0
N N39 2 0.1094 0.7157 0.5386 1.0
N N40 2 0.3591 0.1283 0.5833 1.0
N N41 2 0.4203 0.8078 0.4944 1.0
O O42 2 0.0181 0.3743 0.1123 1.0
O O43 2 0.0329 0.1254 0.8765 1.0
O O44 2 0.1059 0.4151 0.8993 1.0
O O45 2 0.1619 0.0246 0.7306 1.0
O O46 2 0.1766 0.1539 0.1112 1.0
O O47 2 0.2568 0.7730 0.1413 1.0
O O48 2 0.2738 0.7775 0.8685 1.0
O O49 2 0.3271 0.3471 0.8512 1.0
O O50 2 0.3436 0.5492 0.1002 1.0
O O51 2 0.3436 0.0182 0.0613 1.0
O O52 2 0.3781 0.4550 0.2988 1.0
O O53 2 0.3986 0.1495 0.9174 1.0
O O54 2 0.4992 0.6239 0.8566 1.0
]
|
[0.294,0.397,0.352,0.203,0.448,0.276,0.178,0.247,0.474,0.17,0.475,0.134,0.426,0.206,0.297,0.444,0.387,0.356,0.516,0.545,1.0,0.806,0.781,0.737,0.733,0.697,0.695,0.694,0.679,0.632,0.628,0.6,0.581,0.576,0.557,0.538,0.525,0.506,0.488,0.483]
|
COD
|
2244232
|
C19H22N2O3S
|
data_[H88C76S4N8O12]
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 [6.9503]
_cell_length_b [10.5850]
_cell_length_c [24.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C19SN2O3]
_chemical_formula_sum '[H88 C76 S4 N8 O12]'
_cell_volume [1837.3839]
_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 0.0000 0.8245 0.2142 1.0
H H1 4 0.0033 0.1527 0.1091 1.0
H H2 4 0.0172 0.9906 0.2781 1.0
H H3 4 0.0184 0.5577 0.5640 0.55
H H4 4 0.0199 0.1098 0.9575 0.45
H H5 4 0.0384 0.9238 0.7472 1.0
H H6 4 0.0415 0.4554 0.3131 1.0
H H7 4 0.0490 0.0854 0.6823 1.0
H H8 4 0.0532 0.9836 0.9266 0.45
H H9 4 0.0838 0.0410 0.8183 1.0
H H10 4 0.0901 0.5769 0.9314 1.0
H H11 4 0.0910 0.7487 0.0981 1.0
H H12 4 0.0951 0.8074 0.3320 1.0
H H13 4 0.1035 0.1443 0.7738 1.0
H H14 4 0.1116 0.4864 0.8322 1.0
H H15 4 0.1257 0.1883 0.9994 0.55
H H16 4 0.1526 0.0282 0.4557 0.45
H H17 4 0.1640 0.9713 0.9389 0.55
H H18 4 0.1794 0.8877 0.5964 1.0
H H19 4 0.1836 0.9107 0.4929 0.45
H H20 4 0.1870 0.8929 0.4932 0.55
H H21 4 0.1871 0.8944 0.4305 0.45
H H22 4 0.2118 0.6269 0.2602 1.0
H H23 4 0.2291 0.8572 0.0269 1.0
H H24 4 0.2325 0.4710 0.0017 1.0
H H25 4 0.2339 0.1841 0.9443 0.55
H H26 4 0.2365 0.3960 0.6996 1.0
C C27 4 0.0054 0.4558 0.4946 1.0
C C28 4 0.0139 0.0866 0.7908 1.0
C C29 4 0.0180 0.8052 0.0781 1.0
C C30 4 0.0354 0.2917 0.1633 1.0
C C31 4 0.0559 0.4925 0.7509 1.0
C C32 4 0.0717 0.7526 0.6472 1.0
C C33 4 0.0739 0.5507 0.8066 1.0
C C34 4 0.0838 0.0285 0.9594 1.0
C C35 4 0.0901 0.3943 0.2875 1.0
C C36 4 0.0946 0.1993 0.1278 1.0
C C37 4 0.1005 0.8709 0.0354 1.0
C C38 4 0.1085 0.4562 0.2321 1.0
C C39 4 0.1674 0.3596 0.1913 1.0
C C40 4 0.1715 0.3251 0.4098 1.0
C C41 4 0.1943 0.4728 0.4816 1.0
C C42 4 0.1990 0.1360 0.9754 0.55
C C43 4 0.2162 0.8240 0.6200 1.0
C C44 4 0.2190 0.5905 0.9396 1.0
C C45 4 0.2200 0.9500 0.4596 0.45
C C46 4 0.2474 0.4361 0.7344 1.0
S S47 4 0.2208 0.7523 0.8546 1.0
N N48 4 0.1396 0.6615 0.6832 1.0
N N49 4 0.2204 0.6518 0.8049 1.0
O O50 4 0.0240 0.7778 0.8670 1.0
O O51 4 0.1031 0.2663 0.8588 1.0
O O52 4 0.1551 0.1462 0.3393 1.0
]
|
[0.244,0.174,0.174,0.335,0.237,0.261,0.261,0.272,0.499,0.19,0.079,0.162,0.406,0.323,0.303,0.558,0.187,0.187,0.186,0.349,1.0,0.351,0.312,0.267,0.253,0.223,0.211,0.192,0.188,0.171,0.17,0.169,0.167,0.153,0.145,0.131,0.127,0.123,0.119,0.116]
|
COD
|
2022388
|
C43H36CuIN2P2S
|
data_[Cu8P16H288C344S8I8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9718]
_cell_length_b [15.9975]
_cell_length_c [44.4055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP2H36C43SIN2]
_chemical_formula_sum '[Cu8 P16 H288 C344 S8 I8 N16]'
_cell_volume [7699.3563]
_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
[
Cu Cu0 4 0.0341 0.5649 0.1223 1.0
Cu Cu1 4 0.4283 0.0484 0.8744 1.0
P P2 4 0.1202 0.5440 0.1718 1.0
P P3 4 0.1307 0.5134 0.8997 1.0
P P4 4 0.3468 0.0213 0.8252 1.0
P P5 4 0.3980 0.0167 0.1014 1.0
H H6 4 0.0011 0.0302 0.8368 1.0
H H7 4 0.0159 0.6573 0.2667 1.0
H H8 4 0.0207 0.6406 0.0603 1.0
H H9 4 0.0208 0.6713 0.9975 1.0
H H10 4 0.0310 0.2219 0.0387 1.0
H H11 4 0.0397 0.5262 0.9552 1.0
H H12 4 0.0442 0.5667 0.7406 1.0
H H13 4 0.0527 0.6440 0.4051 1.0
H H14 4 0.0631 0.0873 0.7139 1.0
H H15 4 0.0677 0.2437 0.3169 1.0
H H16 4 0.0694 0.1048 0.1563 1.0
H H17 4 0.0732 0.1225 0.6166 1.0
H H18 4 0.0774 0.6989 0.7214 1.0
H H19 4 0.1026 0.6442 0.6470 1.0
H H20 4 0.1069 0.2333 0.1146 1.0
H H21 4 0.1075 0.0949 0.0249 1.0
H H22 4 0.1089 0.0022 0.5065 1.0
H H23 4 0.1146 0.1511 0.9178 1.0
H H24 4 0.1230 0.7312 0.3395 1.0
H H25 4 0.1282 0.2251 0.7236 1.0
H H26 4 0.1342 0.5077 0.2783 1.0
H H27 4 0.1353 0.0260 0.3251 1.0
H H28 4 0.1430 0.0704 0.9751 1.0
H H29 4 0.1501 0.6227 0.2328 1.0
H H30 4 0.1613 0.6541 0.5223 1.0
H H31 4 0.1884 0.5933 0.3492 1.0
H H32 4 0.1932 0.1253 0.2451 1.0
H H33 4 0.1956 0.6917 0.8015 1.0
H H34 4 0.2157 0.7027 0.1574 1.0
H H35 4 0.2176 0.6059 0.5719 1.0
H H36 4 0.2334 0.1261 0.1293 1.0
H H37 4 0.2419 0.1799 0.8378 1.0
H H38 4 0.2446 0.5944 0.4824 1.0
H H39 4 0.2482 0.6981 0.4231 1.0
H H40 4 0.2498 0.1491 0.0667 1.0
H H41 4 0.2595 0.6213 0.8621 1.0
H H42 4 0.2636 0.5137 0.7117 1.0
H H43 4 0.2641 0.2058 0.5651 1.0
H H44 4 0.2679 0.0587 0.2907 1.0
H H45 4 0.2720 0.6243 0.6221 1.0
H H46 4 0.2725 0.2156 0.1968 1.0
H H47 4 0.2831 0.6585 0.9215 1.0
H H48 4 0.2864 0.6294 0.0251 1.0
H H49 4 0.2890 0.0684 0.6504 1.0
H H50 4 0.2895 0.1218 0.3877 1.0
H H51 4 0.3036 0.0604 0.5216 1.0
H H52 4 0.3199 0.6496 0.9750 1.0
H H53 4 0.3282 0.5866 0.7569 1.0
H H54 4 0.3296 0.1070 0.7655 1.0
H H55 4 0.3340 0.7484 0.2730 1.0
H H56 4 0.3389 0.5205 0.2178 1.0
H H57 4 0.3522 0.2063 0.6601 1.0
H H58 4 0.3671 0.0515 0.4345 1.0
H H59 4 0.3704 0.6909 0.0842 1.0
H H60 4 0.3853 0.7147 0.6771 1.0
H H61 4 0.3902 0.0123 0.9925 1.0
H H62 4 0.3933 0.1485 0.9347 1.0
H H63 4 0.3983 0.6100 0.2821 1.0
H H64 4 0.4009 0.0121 0.1779 1.0
H H65 4 0.4155 0.1764 0.9986 1.0
H H66 4 0.4181 0.7144 0.8758 1.0
H H67 4 0.4181 0.6023 0.8333 1.0
H H68 4 0.4291 0.1373 0.5943 1.0
H H69 4 0.4313 0.6402 0.3741 1.0
H H70 4 0.4327 0.0827 0.4857 1.0
H H71 4 0.4503 0.1387 0.3597 1.0
H H72 4 0.4561 0.0557 0.0426 1.0
H H73 4 0.4653 0.2338 0.2844 1.0
H H74 4 0.4664 0.7434 0.9633 1.0
H H75 4 0.4686 0.1333 0.7320 1.0
H H76 4 0.4821 0.5261 0.1664 1.0
H H77 4 0.4878 0.1014 0.2642 1.0
C C78 4 0.0052 0.6683 0.7135 1.0
C C79 4 0.0074 0.1587 0.6086 1.0
C C80 4 0.0121 0.2230 0.4970 1.0
C C81 4 0.0146 0.0901 0.7751 1.0
C C82 4 0.0149 0.1302 0.2520 1.0
C C83 4 0.0215 0.5705 0.2002 1.0
C C84 4 0.0274 0.2445 0.6073 1.0
C C85 4 0.0319 0.2386 0.4676 1.0
C C86 4 0.0425 0.2134 0.0181 1.0
C C87 4 0.0439 0.2345 0.4174 1.0
C C88 4 0.0648 0.6098 0.2278 1.0
C C89 4 0.0670 0.7025 0.4043 1.0
C C90 4 0.0684 0.5217 0.6532 1.0
C C91 4 0.0804 0.2020 0.8094 1.0
C C92 4 0.0805 0.1857 0.9596 1.0
C C93 4 0.0894 0.1374 0.0099 1.0
C C94 4 0.1035 0.0524 0.3063 1.0
C C95 4 0.1086 0.0583 0.1486 1.0
C C96 4 0.1087 0.6260 0.9019 1.0
C C97 4 0.1100 0.1221 0.9806 1.0
C C98 4 0.1202 0.5040 0.9613 1.0
C C99 4 0.1203 0.0457 0.7865 1.0
C C100 4 0.1222 0.1111 0.7029 1.0
C C101 4 0.1292 0.5891 0.6433 1.0
C C102 4 0.1386 0.1113 0.2589 1.0
C C103 4 0.1609 0.1932 0.7087 1.0
C C104 4 0.1610 0.0134 0.4918 1.0
C C105 4 0.1690 0.0636 0.6813 1.0
C C106 4 0.1792 0.7066 0.3279 1.0
C C107 4 0.1828 0.0722 0.2860 1.0
C C108 4 0.1829 0.7346 0.4150 1.0
C C109 4 0.1850 0.1571 0.8215 1.0
C C110 4 0.1957 0.0106 0.4394 1.0
C C111 4 0.2036 0.6803 0.9140 1.0
C C112 4 0.2063 0.0784 0.8099 1.0
C C113 4 0.2067 0.0708 0.1326 1.0
C C114 4 0.2179 0.6244 0.3336 1.0
C C115 4 0.2199 0.6101 0.5263 1.0
C C116 4 0.2223 0.7477 0.8054 1.0
C C117 4 0.2286 0.5774 0.6281 1.0
C C118 4 0.2462 0.2283 0.6928 1.0
C C119 4 0.2541 0.5818 0.5559 1.0
C C120 4 0.2557 0.1000 0.6653 1.0
C C121 4 0.2600 0.6034 0.1857 1.0
C C122 4 0.2610 0.5029 0.8789 1.0
C C123 4 0.2657 0.0036 0.1216 1.0
C C124 4 0.2696 0.5754 0.5027 1.0
C C125 4 0.2750 0.6821 0.1736 1.0
C C126 4 0.2767 0.0469 0.5008 1.0
C C127 4 0.2936 0.1820 0.6711 1.0
C C128 4 0.2987 0.5684 0.8619 1.0
C C129 4 0.3000 0.5875 0.3164 1.0
C C130 4 0.3039 0.7167 0.2884 1.0
C C131 4 0.3132 0.0423 0.4489 1.0
C C132 4 0.3170 0.0754 0.3772 1.0
C C133 4 0.3175 0.1766 0.0786 1.0
C C134 4 0.3259 0.2371 0.5776 1.0
C C135 4 0.3411 0.5187 0.5626 1.0
C C136 4 0.3424 0.6343 0.2939 1.0
C C137 4 0.3457 0.6686 0.0204 1.0
C C138 4 0.3463 0.5328 0.7164 1.0
C C139 4 0.3486 0.5740 0.2092 1.0
C C140 4 0.3524 0.0605 0.4795 1.0
C C141 4 0.3561 0.5127 0.5088 1.0
C C142 4 0.3666 0.6808 0.9909 1.0
C C143 4 0.3766 0.7309 0.1851 1.0
C C144 4 0.3845 0.5759 0.7431 1.0
C C145 4 0.3933 0.5572 0.8448 1.0
C C146 4 0.3937 0.0143 0.0386 1.0
C C147 4 0.4071 0.1297 0.0969 1.0
C C148 4 0.4119 0.0856 0.3604 1.0
C C149 4 0.4123 0.0878 0.7703 1.0
C C150 4 0.4153 0.7165 0.0427 1.0
C C151 4 0.4238 0.1965 0.5948 1.0
C C152 4 0.4283 0.5173 0.6964 1.0
C C153 4 0.4495 0.0441 0.7973 1.0
C C154 4 0.4510 0.0192 0.3446 1.0
C C155 4 0.4512 0.6223 0.2201 1.0
C C156 4 0.4542 0.7374 0.9839 1.0
C C157 4 0.4648 0.7007 0.2081 1.0
C C158 4 0.4759 0.2147 0.9938 1.0
C C159 4 0.4862 0.7423 0.8875 1.0
C C160 4 0.4941 0.6711 0.3864 1.0
C C161 4 0.4950 0.1035 0.7503 1.0
C C162 4 0.4963 0.7188 0.5862 1.0
C C163 4 0.4986 0.2257 0.9643 1.0
S S164 4 0.0343 0.2036 0.3809 1.0
S S165 4 0.4759 0.1913 0.8767 1.0
I I166 4 0.2189 0.5438 0.0893 1.0
I I167 4 0.2596 0.0133 0.9107 1.0
N N168 4 0.0104 0.1914 0.4410 1.0
N N169 4 0.0867 0.1909 0.9286 1.0
N N170 4 0.4158 0.7218 0.0739 1.0
N N171 4 0.4505 0.1875 0.9368 1.0
]
|
[0.327,0.478,0.511,0.295,0.273,0.56,0.313,0.527,0.285,0.423,0.554,0.386,0.406,0.329,0.598,0.483,0.348,0.405,0.364,0.321,1.0,0.722,0.711,0.693,0.638,0.633,0.624,0.624,0.588,0.561,0.548,0.522,0.521,0.511,0.502,0.501,0.501,0.484,0.483,0.48]
|
COD
|
2225556
|
C28H44AuClNOPS
|
data_[P4H176Au4C112S4N4Cl4O4]
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
Au 2.5400 1.3500 1.0700
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 [9.4547]
_cell_length_b [26.1370]
_cell_length_c [12.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH44AuC28SNClO]
_chemical_formula_sum '[P4 H176 Au4 C112 S4 N4 Cl4 O4]'
_cell_volume [2998.1876]
_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 0.1612 0.5523 0.8179 1.0
H H1 4 0.0108 0.5797 0.5970 1.0
H H2 4 0.0199 0.5958 0.9212 1.0
H H3 4 0.0203 0.1442 0.7869 1.0
H H4 4 0.0537 0.2351 0.3982 1.0
H H5 4 0.0655 0.5660 0.4196 1.0
H H6 4 0.0725 0.5239 0.5870 1.0
H H7 4 0.0883 0.6635 0.8182 1.0
H H8 4 0.0997 0.1797 0.5880 1.0
H H9 4 0.1149 0.7229 0.5187 1.0
H H10 4 0.1240 0.1610 0.0390 1.0
H H11 4 0.1299 0.0304 0.6563 1.0
H H12 4 0.1305 0.2090 0.7020 1.0
H H13 4 0.1561 0.0591 0.7713 1.0
H H14 4 0.1569 0.6121 0.4794 1.0
H H15 4 0.2080 0.5568 0.0602 1.0
H H16 4 0.2191 0.0798 0.0177 1.0
H H17 4 0.2373 0.6080 0.6898 1.0
H H18 4 0.2470 0.0933 0.5764 1.0
H H19 4 0.2470 0.7063 0.3664 1.0
H H20 4 0.2569 0.6452 0.9579 1.0
H H21 4 0.2581 0.2229 0.1483 1.0
H H22 4 0.2610 0.5112 0.4562 1.0
H H23 4 0.2907 0.5081 0.0271 1.0
H H24 4 0.2985 0.1506 0.7751 1.0
H H25 4 0.3116 0.5610 0.4002 1.0
H H26 4 0.3153 0.1205 0.9691 1.0
H H27 4 0.3313 0.5049 0.6739 1.0
H H28 4 0.3351 0.1680 0.6599 1.0
H H29 4 0.3382 0.2093 0.0494 1.0
H H30 4 0.3490 0.0772 0.6871 1.0
H H31 4 0.3649 0.6410 0.8733 1.0
H H32 4 0.3696 0.0962 0.0869 1.0
H H33 4 0.3744 0.6298 0.1706 1.0
H H34 4 0.3943 0.1865 0.1683 1.0
H H35 4 0.3989 0.5554 0.9090 1.0
H H36 4 0.4020 0.5435 0.1974 1.0
H H37 4 0.4157 0.7487 0.2853 1.0
H H38 4 0.4278 0.5496 0.7346 1.0
H H39 4 0.4286 0.5917 0.5678 1.0
H H40 4 0.4427 0.1252 0.4859 1.0
H H41 4 0.4586 0.1180 0.3047 1.0
H H42 4 0.4788 0.6747 0.0475 1.0
H H43 4 0.4813 0.5347 0.5562 1.0
H H44 4 0.4923 0.0400 0.3886 1.0
Au Au45 4 0.1117 0.0322 0.3263 1.0
C C46 4 0.0029 0.1457 0.7062 1.0
C C47 4 0.0073 0.5914 0.8403 1.0
C C48 4 0.0419 0.7374 0.1388 1.0
C C49 4 0.0788 0.1499 0.2375 1.0
C C50 4 0.0798 0.7154 0.2423 1.0
C C51 4 0.0970 0.5603 0.5886 1.0
C C52 4 0.1236 0.1750 0.6680 1.0
C C53 4 0.1359 0.0642 0.6913 1.0
C C54 4 0.1416 0.7373 0.5891 1.0
C C55 4 0.1423 0.5750 0.4810 1.0
C C56 4 0.2135 0.1506 0.0885 1.0
C C57 4 0.2157 0.5709 0.6873 1.0
C C58 4 0.2198 0.7204 0.2956 1.0
C C59 4 0.2580 0.0941 0.6570 1.0
C C60 4 0.2653 0.1494 0.6952 1.0
C C61 4 0.2799 0.5479 0.4665 1.0
C C62 4 0.2805 0.7338 0.6446 1.0
C C63 4 0.2859 0.1079 0.0358 1.0
C C64 4 0.2971 0.5452 0.0377 1.0
C C65 4 0.3096 0.1964 0.1161 1.0
C C66 4 0.3117 0.5705 0.9301 1.0
C C67 4 0.3205 0.7456 0.2478 1.0
C C68 4 0.3425 0.6274 0.9425 1.0
C C69 4 0.3503 0.5418 0.6728 1.0
C C70 4 0.3983 0.5558 0.5650 1.0
C C71 4 0.4219 0.5573 0.1277 1.0
C C72 4 0.4528 0.6131 0.1415 1.0
C C73 4 0.4688 0.6377 0.0361 1.0
S S74 4 0.0415 0.1152 0.3506 1.0
N N75 4 0.0218 0.1917 0.2031 1.0
Cl Cl76 4 0.4116 0.7031 0.5839 1.0
O O77 4 0.1788 0.1268 0.1876 1.0
]
|
[0.139,0.225,0.106,0.243,0.149,0.491,0.13,0.877,0.193,0.13,0.166,0.419,0.313,0.521,0.393,0.255,0.328,0.355,0.668,0.183,1.0,0.79,0.727,0.722,0.71,0.628,0.62,0.567,0.546,0.532,0.529,0.511,0.495,0.493,0.492,0.457,0.452,0.452,0.445,0.439]
|
COD
|
1560869
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7460]
_cell_length_b [8.9210]
_cell_length_c [12.9380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1009.4240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2773 0.6903 0.4988 1.0
P P1 4 0.0062 0.5027 0.6720 1.0
P P2 4 0.2277 0.0509 0.6645 1.0
P P3 4 0.2449 0.0469 0.3345 1.0
P P4 4 0.3141 0.2449 0.9999 1.0
P P5 4 0.4930 0.0049 0.7976 1.0
O O6 4 0.0789 0.6243 0.6132 1.0
O O7 4 0.0825 0.6151 0.3796 1.0
O O8 4 0.0926 0.0833 0.7399 1.0
O O9 4 0.1320 0.0804 0.2439 1.0
O O10 4 0.2071 0.1856 0.5887 1.0
O O11 4 0.2220 0.1911 0.4010 1.0
O O12 4 0.2226 0.5943 0.8893 1.0
O O13 4 0.2324 0.5956 0.1148 1.0
O O14 4 0.2917 0.0827 -0.0000 1.0
O O15 4 0.3739 0.0970 0.7274 1.0
O O16 4 0.4061 0.0738 0.2904 1.0
O O17 4 0.4132 0.6163 0.3504 1.0
O O18 4 0.4140 0.6176 0.6479 1.0
O O19 4 0.4693 0.1862 0.5048 1.0
]
|
[0.465,0.225,0.343,0.272,0.57,0.458,0.665,0.632,0.91,0.911,0.665,0.672,0.524,0.317,0.219,0.414,0.26,0.973,0.868,0.812,1.0,0.95,0.901,0.892,0.889,0.821,0.613,0.607,0.588,0.558,0.497,0.49,0.477,0.441,0.431,0.426,0.42,0.415,0.414,0.408]
|
COD
|
2022498
|
C20H14ClNO3
|
data_[H56C80N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4959]
_cell_length_b [8.3756]
_cell_length_c [18.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C20NClO3]
_chemical_formula_sum '[H56 C80 N4 Cl4 O12]'
_cell_volume [1641.8875]
_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 0.0191 0.2205 0.9999 1.0
H H1 4 0.0348 0.5042 0.2808 1.0
H H2 4 0.0680 0.6845 0.4057 1.0
H H3 4 0.1247 0.2266 0.9135 1.0
H H4 4 0.1262 0.1746 0.3002 1.0
H H5 4 0.1955 0.0721 0.7470 1.0
H H6 4 0.2256 0.7465 0.8665 1.0
H H7 4 0.2269 0.5676 0.7385 1.0
H H8 4 0.2936 0.0621 0.6488 1.0
H H9 4 0.3725 0.5042 0.5574 1.0
H H10 4 0.3829 0.5629 0.9375 1.0
H H11 4 0.3889 0.0455 0.5500 1.0
H H12 4 0.3896 0.1938 0.2822 1.0
H H13 4 0.4869 0.7082 0.2877 1.0
C C14 4 0.0364 0.5417 0.2346 1.0
C C15 4 0.0384 0.6593 0.0958 1.0
C C16 4 0.0605 0.2043 0.3822 1.0
C C17 4 0.0607 0.1456 0.3145 1.0
C C18 4 0.1317 0.7439 0.9352 1.0
C C19 4 0.1319 0.0036 0.7144 1.0
C C20 4 0.1330 0.6774 0.0045 1.0
C C21 4 0.1359 0.5526 0.1439 1.0
C C22 4 0.2006 0.0503 0.1157 1.0
C C23 4 0.2252 0.7017 0.9118 1.0
C C24 4 0.2299 0.5089 0.1187 1.0
C C25 4 0.2308 0.5685 0.0500 1.0
C C26 4 0.3198 0.5503 0.6457 1.0
C C27 4 0.3212 0.5915 0.9552 1.0
C C28 4 0.3247 0.5268 0.0220 1.0
C C29 4 0.3556 0.6364 0.7159 1.0
C C30 4 0.3954 0.5604 0.6041 1.0
C C31 4 0.4619 0.2416 0.7997 1.0
C C32 4 0.4642 0.7329 0.7419 1.0
C C33 4 0.4959 0.1533 0.8681 1.0
N N34 4 0.0409 0.7159 0.0287 1.0
Cl Cl35 4 0.3986 0.1624 0.9190 1.0
O O36 4 0.1413 0.0617 0.1588 1.0
O O37 4 0.1679 0.1164 0.0502 1.0
O O38 4 0.2873 0.6289 0.7593 1.0
]
|
[0.744,0.615,0.568,0.914,0.619,0.598,0.554,0.776,0.676,0.621,0.483,0.756,0.427,0.444,0.551,0.554,0.462,0.485,0.91,0.495,1.0,0.794,0.754,0.638,0.596,0.56,0.56,0.498,0.472,0.466,0.419,0.418,0.415,0.406,0.389,0.386,0.382,0.374,0.363,0.358]
|
COD
|
2203507
|
C20H14CoN2O6
|
data_[Co4H56C80N8O24]
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/c]
_cell_length_a [8.5218]
_cell_length_b [12.0440]
_cell_length_c [17.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CoH14C20(NO3)2]
_chemical_formula_sum '[Co4 H56 C80 N8 O24]'
_cell_volume [1712.0052]
_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 0.1085 0.2923 0.1639 1.0
H H1 4 0.0244 0.2146 0.8855 1.0
H H2 4 0.1433 0.4310 0.6043 1.0
H H3 4 0.1441 0.4930 0.4443 1.0
H H4 4 0.1909 0.2293 0.4871 1.0
H H5 4 0.1966 0.2148 0.7260 1.0
H H6 4 0.2110 0.4520 0.6800 1.0
H H7 4 0.2313 0.1026 0.9956 1.0
H H8 4 0.3237 0.0700 0.5476 1.0
H H9 4 0.3828 0.2953 0.6522 1.0
H H10 4 0.3938 0.2269 0.3195 1.0
H H11 4 0.4136 0.1052 0.8326 1.0
H H12 4 0.4416 0.4417 0.8076 1.0
H H13 4 0.4648 0.2526 0.0007 1.0
H H14 4 0.4827 0.0666 0.1184 1.0
C C15 4 0.0218 0.1475 0.6364 1.0
C C16 4 0.0244 0.0559 0.1329 1.0
C C17 4 0.0464 0.0450 0.9004 1.0
C C18 4 0.1536 0.1475 0.7031 1.0
C C19 4 0.1539 0.1605 0.4649 1.0
C C20 4 0.1614 0.0556 0.2043 1.0
C C21 4 0.1802 0.0384 0.9708 1.0
C C22 4 0.2019 0.4190 0.3114 1.0
C C23 4 0.2255 0.4639 0.9333 1.0
C C24 4 0.2277 0.0457 0.7389 1.0
C C25 4 0.2302 0.3433 0.0516 1.0
C C26 4 0.2342 0.0644 0.5020 1.0
C C27 4 0.2807 0.4885 0.8672 1.0
C C28 4 0.2933 0.3745 0.9825 1.0
C C29 4 0.3508 0.1585 0.2989 1.0
C C30 4 0.3650 0.0405 0.8075 1.0
C C31 4 0.4051 0.4252 0.8516 1.0
C C32 4 0.4187 0.3115 0.9672 1.0
C C33 4 0.4261 0.0618 0.3367 1.0
C C34 4 0.4746 0.3374 0.9017 1.0
N N35 4 0.0270 0.1565 0.3992 1.0
N N36 4 0.2207 0.1564 0.2346 1.0
O O37 4 0.1014 0.3897 0.0586 1.0
O O38 4 0.1160 0.3501 0.3348 1.0
O O39 4 0.1818 0.4011 0.6431 1.0
O O40 4 0.2282 0.4153 0.2432 1.0
O O41 4 0.3019 0.2702 0.1006 1.0
O O42 4 0.4055 0.2723 0.6125 1.0
]
|
[0.587,0.448,0.424,0.48,0.781,0.246,0.521,0.558,0.313,0.363,0.445,0.961,0.711,0.48,0.516,0.485,0.427,0.44,0.918,0.634,1.0,0.923,0.906,0.868,0.561,0.462,0.458,0.448,0.445,0.43,0.399,0.376,0.375,0.375,0.357,0.345,0.335,0.332,0.33,0.316]
|
COD
|
2225611
|
C4H8ClN5
|
data_[H16C8N10Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6449]
_cell_length_b [7.8723]
_cell_length_c [9.3476]
_cell_angle_alpha [65.5510]
_cell_angle_beta [75.7790]
_cell_angle_gamma [71.0270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C4N5Cl]
_chemical_formula_sum '[H16 C8 N10 Cl2]'
_cell_volume [354.6094]
_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 0.0189 0.2262 0.1767 1.0
H H1 2 0.0452 0.9031 0.8795 1.0
H H2 2 0.2269 0.4997 0.2748 1.0
H H3 2 0.3244 0.1365 0.5709 1.0
H H4 2 0.3460 0.7030 0.3555 1.0
H H5 2 0.3534 0.4635 0.1267 1.0
H H6 2 0.3848 0.9304 0.4183 1.0
H H7 2 0.4399 0.9353 0.6949 1.0
C C8 2 0.2148 0.2118 0.9841 1.0
C C9 2 0.4096 0.1560 0.7585 1.0
C C10 2 0.4508 0.0666 0.6414 1.0
C C11 2 0.4777 0.6358 0.1634 1.0
N N12 2 0.0432 0.1740 0.1080 1.0
N N13 2 0.2385 0.1200 0.8830 1.0
N N14 2 0.3366 0.5197 0.1915 1.0
N N15 2 0.3507 0.3320 0.9661 1.0
N N16 2 0.4444 0.7254 0.2669 1.0
Cl Cl17 2 0.0934 0.6715 0.5873 1.0
]
|
[0.299,0.336,0.615,0.299,0.353,0.571,0.319,0.296,0.193,0.366,0.698,0.553,0.423,0.44,0.429,0.588,0.454,0.409,0.453,0.798,1.0,0.198,0.197,0.184,0.144,0.141,0.138,0.126,0.106,0.095,0.085,0.082,0.08,0.079,0.078,0.077,0.077,0.076,0.075,0.074]
|
COD
|
2223334
|
C28H30O8
|
data_[H60C56O16]
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 [11.3323]
_cell_length_b [8.8199]
_cell_length_c [12.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15(C7O2)2]
_chemical_formula_sum '[H60 C56 O16]'
_cell_volume [1286.1526]
_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 0.0066 0.0671 0.4062 1.0
H H1 2 0.0236 0.1157 0.2905 1.0
H H2 2 0.0440 0.3655 0.0803 1.0
H H3 2 0.0648 0.0638 0.6230 1.0
H H4 2 0.0913 0.1984 0.0799 1.0
H H5 2 0.1054 0.9148 0.0460 1.0
H H6 2 0.1237 0.1469 0.3745 1.0
H H7 2 0.1619 0.2644 0.6122 1.0
H H8 2 0.1662 0.3290 0.0322 1.0
H H9 2 0.1768 0.8820 0.8496 1.0
H H10 2 0.2381 0.3284 0.2789 0.306
H H11 2 0.2384 0.9243 0.6823 1.0
H H12 2 0.2427 0.6133 0.5184 1.0
H H13 2 0.2542 0.3481 0.2374 0.694
H H14 2 0.2558 0.5604 0.8312 1.0
H H15 2 0.2723 0.3013 0.3964 0.306
H H16 2 0.2725 0.5372 0.9515 1.0
H H17 2 0.2908 0.3415 0.6157 1.0
H H18 2 0.2974 0.4030 0.8754 1.0
H H19 2 0.3033 0.9546 0.8544 1.0
H H20 2 0.3160 0.4475 0.3400 0.306
H H21 2 0.3286 0.4699 0.2993 0.694
H H22 2 0.3521 0.1272 0.1906 1.0
H H23 2 0.3725 0.4087 0.1929 0.694
H H24 2 0.4104 0.6229 0.7246 1.0
H H25 2 0.4157 0.0521 0.0382 1.0
H H26 2 0.4161 0.1695 0.7963 1.0
H H27 2 0.4408 0.0450 0.7128 1.0
H H28 2 0.4526 0.2171 0.6844 1.0
H H29 2 0.4558 0.8683 0.5537 1.0
H H30 2 0.4649 0.8909 0.0670 1.0
H H31 2 0.4787 0.4841 0.0225 1.0
H H32 2 0.4963 0.0563 0.4368 1.0
C C33 2 0.0135 0.7934 0.6160 1.0
C C34 2 0.0181 0.1313 0.7703 1.0
C C35 2 0.0267 0.2659 0.9370 1.0
C C36 2 0.0399 0.1423 0.3618 1.0
C C37 2 0.0734 0.1616 0.8659 1.0
C C38 2 0.0742 0.8443 0.0913 1.0
C C39 2 0.0770 0.0262 0.6941 1.0
C C40 2 0.0876 0.2921 0.0420 1.0
C C41 2 0.0894 0.7103 0.2570 1.0
C C42 2 0.1298 0.8185 0.1881 1.0
C C43 2 0.1591 0.6797 0.3524 1.0
C C44 2 0.2093 0.0120 0.7207 1.0
C C45 2 0.2211 0.9736 0.8359 1.0
C C46 2 0.2410 0.2625 0.6336 1.0
C C47 2 0.2568 0.7835 0.3745 1.0
C C48 2 0.2826 0.1480 0.6893 1.0
C C49 2 0.2870 0.8972 0.3033 1.0
C C50 2 0.2988 0.3410 0.3319 0.306
C C51 2 0.3022 0.5108 0.8848 1.0
C C52 2 0.3219 0.7743 0.4701 1.0
C C53 2 0.3327 0.3824 0.2551 0.694
C C54 2 0.3762 0.0019 0.3245 1.0
C C55 2 0.4057 0.1298 0.2517 1.0
C C56 2 0.4093 0.1446 0.7237 1.0
C C57 2 0.4119 0.8753 0.4917 1.0
C C58 2 0.4291 0.5607 0.8791 1.0
C C59 2 0.4366 0.9873 0.4203 1.0
C C60 2 0.4695 0.6246 0.7819 1.0
C C61 2 0.4856 0.9907 0.0440 1.0
O O62 2 0.0238 0.8769 0.7043 1.0
O O63 2 0.0451 0.8363 0.5327 1.0
O O64 2 0.1389 0.5712 0.4112 1.0
O O65 2 0.1775 0.0959 0.8987 1.0
O O66 2 0.2279 0.9077 0.2090 1.0
O O67 2 0.2968 0.6668 0.5411 1.0
O O68 2 0.3926 0.2709 0.3054 1.0
O O69 2 0.4404 0.7222 0.8668 1.0
]
|
[0.327,0.287,0.162,0.211,0.222,0.253,0.296,0.162,0.336,0.141,0.497,0.153,0.211,0.482,0.273,0.346,0.189,0.521,0.261,0.253,1.0,0.843,0.823,0.59,0.512,0.495,0.482,0.318,0.316,0.314,0.29,0.278,0.272,0.272,0.264,0.24,0.239,0.217,0.208,0.202]
|
COD
|
2300727
|
C16H10Br2O
|
data_[H40C64Br8O4]
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 [Pna2_1]
_cell_length_a [8.2260]
_cell_length_b [13.4080]
_cell_length_c [12.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H10C16Br2O]
_chemical_formula_sum '[H40 C64 Br8 O4]'
_cell_volume [1348.0158]
_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 0.0205 0.9618 0.4973 1.0
H H1 4 0.0508 0.3809 0.5139 1.0
H H2 4 0.0718 0.2859 0.0751 1.0
H H3 4 0.1263 0.2351 0.3801 1.0
H H4 4 0.1482 0.3091 0.7383 1.0
H H5 4 0.1503 0.5764 0.1397 1.0
H H6 4 0.1901 0.5021 0.4209 1.0
H H7 4 0.1923 0.1331 0.8056 1.0
H H8 4 0.1956 0.4918 0.7299 1.0
H H9 4 0.2241 0.6618 0.7397 1.0
C C10 4 0.0261 0.4477 0.5262 1.0
C C11 4 0.0474 0.3525 0.0620 1.0
C C12 4 0.0619 0.1043 0.4504 1.0
C C13 4 0.0729 0.6213 0.4855 1.0
C C14 4 0.0737 0.0013 0.4461 1.0
C C15 4 0.0944 0.5273 0.1014 1.0
C C16 4 0.1090 0.5203 0.4700 1.0
C C17 4 0.1287 0.4270 0.1175 1.0
C C18 4 0.1361 0.1661 0.3753 1.0
C C19 4 0.1528 0.6963 0.4184 1.0
C C20 4 0.1674 0.9577 0.3631 1.0
C C21 4 0.1915 0.8504 0.3584 1.0
C C22 4 0.2155 0.2896 0.7956 1.0
C C23 4 0.2261 0.1218 0.2921 1.0
C C24 4 0.2400 0.1907 0.8334 1.0
C C25 4 0.2428 0.0197 0.2858 1.0
Br Br26 4 0.0562 0.8381 0.0697 1.0
Br Br27 4 0.2003 0.8919 0.7151 1.0
O O28 4 0.1098 0.7941 0.4352 1.0
]
|
[0.282,0.282,0.328,0.328,0.235,0.235,0.587,0.324,0.587,0.608,0.608,0.495,0.495,0.448,0.502,0.502,0.626,0.253,0.271,0.448,1.0,0.972,0.827,0.772,0.473,0.456,0.347,0.34,0.319,0.311,0.309,0.302,0.289,0.287,0.286,0.277,0.276,0.268,0.265,0.264]
|
COD
|
1549019
|
C10H10N2O4S2
|
data_[H20C20S4N4O8]
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]
_cell_length_a [11.2320]
_cell_length_b [12.2830]
_cell_length_c [4.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H5C5SNO2]
_chemical_formula_sum '[H20 C20 S4 N4 O8]'
_cell_volume [607.1736]
_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 0.0590 0.0830 0.5840 1.0
H H1 4 0.0753 0.8832 0.0924 1.0
H H2 4 0.1949 0.5294 0.2704 1.0
H H3 4 0.1955 0.1390 0.0548 1.0
H H4 4 0.2434 0.8168 0.8558 1.0
C C5 4 0.0689 0.6420 0.3689 1.0
C C6 4 0.1000 0.8121 0.1280 1.0
C C7 4 0.1710 0.6006 0.2322 1.0
C C8 4 0.2001 0.7724 0.9866 1.0
C C9 4 0.2365 0.6660 0.0392 1.0
S S10 4 0.0326 0.4213 0.6227 1.0
N N11 4 0.0368 0.7472 0.3202 1.0
O O12 4 0.0602 0.2173 0.4634 1.0
O O13 4 0.0633 0.0124 0.6672 1.0
]
|
[0.463,0.503,0.455,0.297,0.297,0.736,0.736,0.08,0.329,0.329,0.813,0.813,0.472,0.987,0.472,0.254,0.254,0.661,0.716,0.716,1.0,0.639,0.594,0.432,0.423,0.2,0.199,0.198,0.198,0.197,0.192,0.191,0.184,0.183,0.178,0.15,0.149,0.146,0.142,0.142]
|
COD
|
2211535
|
C21H13CdN5O5
|
data_[Cd4H52C84N20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7540]
_cell_length_b [10.6310]
_cell_length_c [17.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH13C21(NO)5]
_chemical_formula_sum '[Cd4 H52 C84 N20 O20]'
_cell_volume [1955.9794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.4165 0.0881 0.0785 1.0
H H1 4 0.0196 0.0050 0.8864 1.0
H H2 4 0.0303 0.0608 0.7104 1.0
H H3 4 0.0496 0.6949 0.4639 1.0
H H4 4 0.0624 0.2439 0.9303 1.0
H H5 4 0.0862 0.2414 0.7769 1.0
H H6 4 0.1136 0.5390 0.6280 1.0
H H7 4 0.1256 0.6087 0.3084 1.0
H H8 4 0.1512 0.7445 0.7098 1.0
H H9 4 0.2357 0.1280 0.2294 1.0
H H10 4 0.3293 0.5638 0.8877 1.0
H H11 4 0.4768 0.0771 0.3513 1.0
H H12 4 0.4831 0.7467 0.5730 1.0
H H13 4 0.4978 0.1978 0.7098 1.0
C C14 4 0.0023 0.7032 0.0566 1.0
C C15 4 0.0695 0.7320 0.9916 1.0
C C16 4 0.0914 0.1135 0.6917 1.0
C C17 4 0.1204 0.5287 0.0773 1.0
C C18 4 0.1241 0.2207 0.7309 1.0
C C19 4 0.1506 0.0832 0.6229 1.0
C C20 4 0.1848 0.5561 0.0108 1.0
C C21 4 0.2017 0.6489 0.3036 1.0
C C22 4 0.2144 0.2010 0.2020 1.0
C C23 4 0.2168 0.7365 0.2451 1.0
C C24 4 0.2416 0.1669 0.5978 1.0
C C25 4 0.2802 0.0293 0.4851 1.0
C C26 4 0.2914 0.5276 0.4211 1.0
C C27 4 0.3012 0.6218 0.3551 1.0
C C28 4 0.3078 0.1387 0.5273 1.0
C C29 4 0.3308 0.7043 0.7397 1.0
C C30 4 0.3457 0.0078 0.4177 1.0
C C31 4 0.3541 0.6040 0.6801 1.0
C C32 4 0.4253 0.7371 0.7935 1.0
C C33 4 0.4329 0.0909 0.3961 1.0
C C34 4 0.4560 0.1971 0.4417 1.0
N N35 4 0.0268 0.6034 0.1004 1.0
N N36 4 0.1605 0.6603 0.9675 1.0
N N37 4 0.2717 0.2264 0.1366 1.0
N N38 4 0.3945 0.2218 0.5058 1.0
N N39 4 0.4119 0.6780 0.3494 1.0
O O40 4 0.0413 0.5211 0.6460 1.0
O O41 4 0.1916 0.0238 0.9323 1.0
O O42 4 0.2860 0.5945 0.6206 1.0
O O43 4 0.3907 0.5098 0.4616 1.0
O O44 4 0.4435 0.5326 0.6945 1.0
]
|
[0.275,0.239,0.216,0.273,0.382,0.319,0.258,0.497,0.535,0.479,0.358,0.396,0.498,0.37,0.667,0.399,0.382,0.486,0.545,0.487,1.0,0.941,0.699,0.6,0.586,0.571,0.55,0.527,0.497,0.49,0.469,0.435,0.43,0.427,0.421,0.411,0.411,0.407,0.406,0.405]
|
COD
|
2217211
|
C12H7Br2D2N3OZn
|
data_[Zn4H36C48Br8N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4071]
_cell_length_b [15.0170]
_cell_length_c [13.2798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH9C12Br2N3O]
_chemical_formula_sum '[Zn4 H36 C48 Br8 N12 O4]'
_cell_volume [1339.1994]
_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 0.3897 0.2372 0.5699 1.0
H H1 4 0.0382 0.6119 0.7455 1.0
H H2 4 0.0394 0.0362 0.2004 1.0
H H3 4 0.1515 0.6574 0.9277 1.0
H H4 4 0.1645 0.1446 0.3357 1.0
H H5 4 0.2388 0.0038 0.9997 1.0
H H6 4 0.3038 0.1852 0.7503 1.0
H H7 4 0.3083 0.6321 0.4438 1.0
H H8 4 0.3199 0.5828 0.1431 1.0
H H9 4 0.3909 0.0440 0.1840 1.0
C C10 4 0.0871 0.5700 0.8022 1.0
C C11 4 0.0894 0.0200 0.2749 1.0
C C12 4 0.1545 0.5978 0.9096 1.0
C C13 4 0.1631 0.0851 0.3545 1.0
C C14 4 0.2279 0.5321 0.9904 1.0
C C15 4 0.2352 0.0575 0.4644 1.0
C C16 4 0.3296 0.5344 0.5515 1.0
C C17 4 0.3563 0.0479 0.6446 1.0
C C18 4 0.3728 0.6150 0.5178 1.0
C C19 4 0.3989 0.1472 0.8000 1.0
C C20 4 0.4198 0.5105 0.6609 1.0
C C21 4 0.4453 0.0682 0.7629 1.0
Br Br22 4 0.0980 0.1815 0.0374 1.0
Br Br23 4 0.3258 0.7185 0.2664 1.0
N N24 4 0.3057 0.5355 0.1041 1.0
N N25 4 0.3187 0.1065 0.5628 1.0
N N26 4 0.4915 0.1690 0.9080 1.0
O O27 4 0.4518 0.2487 0.9391 1.0
]
|
[0.337,0.306,0.414,0.239,0.246,0.278,0.564,0.302,0.18,0.453,0.471,0.33,0.327,0.499,0.432,0.59,0.438,0.875,0.535,0.62,1.0,0.831,0.812,0.762,0.644,0.629,0.626,0.6,0.591,0.582,0.572,0.551,0.491,0.489,0.488,0.487,0.481,0.474,0.467,0.453]
|
COD
|
2201055
|
C62H62O17
|
data_[H124C124O34]
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]
_cell_length_a [15.0595]
_cell_length_b [17.1977]
_cell_length_c [10.8465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H62C62O17]
_chemical_formula_sum '[H124 C124 O34]'
_cell_volume [2809.1216]
_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 4 0.0027 0.3499 0.5696 1.0
H H1 4 0.0029 0.9022 0.9722 0.34
H H2 4 0.0155 0.9326 0.0403 0.66
H H3 4 0.0216 0.9003 0.7049 1.0
H H4 4 0.0267 0.5679 0.7341 1.0
H H5 4 0.0305 0.9276 0.3977 1.0
H H6 4 0.0371 0.3850 0.0464 1.0
H H7 4 0.0380 0.8596 0.9541 0.66
H H8 4 0.0633 0.9204 0.0901 0.34
H H9 4 0.0748 0.6288 0.2157 1.0
H H10 4 0.0819 0.2749 0.2393 1.0
H H11 4 0.0857 0.8475 0.0039 0.34
H H12 4 0.0936 0.4930 0.3270 1.0
H H13 4 0.0984 0.8778 0.0720 0.66
H H14 4 0.1008 0.0293 0.7696 1.0
H H15 4 0.1122 0.6093 0.8969 1.0
H H16 4 0.1144 0.6787 0.4152 1.0
H H17 4 0.1176 0.7452 0.3113 1.0
H H18 4 0.1261 0.2023 0.4431 1.0
H H19 4 0.1371 0.0088 0.3128 1.0
H H20 4 0.1477 0.8162 0.7293 1.0
H H21 4 0.1558 0.0404 0.0105 1.0
H H22 4 0.1696 0.3786 0.5425 1.0
H H23 4 0.1739 0.2411 0.8084 1.0
H H24 4 0.1754 0.3945 0.2309 1.0
H H25 4 0.1765 0.7321 0.8921 1.0
H H26 4 0.2134 0.4848 0.6566 1.0
H H27 4 0.2249 0.7938 0.5431 1.0
H H28 4 0.2371 0.0463 0.6728 1.0
H H29 4 0.2385 0.0911 0.9645 1.0
H H30 4 0.2458 0.7535 0.0970 1.0
H H31 4 0.2481 0.3053 0.7806 1.0
H H32 4 0.2487 0.0353 0.0818 1.0
H H33 4 0.2491 0.1317 0.5093 1.0
C C34 4 0.0206 0.1710 0.1161 1.0
C C35 4 0.0304 0.6563 0.2686 1.0
C C36 4 0.0337 0.1067 0.6642 1.0
C C37 4 0.0340 0.6676 0.6352 1.0
C C38 4 0.0365 0.3018 0.1871 1.0
C C39 4 0.0378 0.8790 0.0390 1.0
C C40 4 0.0391 0.1584 0.5676 1.0
C C41 4 0.0436 0.7968 0.5259 1.0
C C42 4 0.0511 0.6188 0.7334 1.0
C C43 4 0.0612 0.4567 0.2707 1.0
C C44 4 0.0700 0.7419 0.6314 1.0
C C45 4 0.0780 0.7094 0.3570 1.0
C C46 4 0.0817 0.3597 0.1017 1.0
C C47 4 0.0916 0.9168 0.4108 1.0
C C48 4 0.1021 0.6428 0.8286 1.0
C C49 4 0.1063 0.0649 0.7030 1.0
C C50 4 0.1160 0.8524 0.4807 1.0
C C51 4 0.1204 0.1672 0.5102 1.0
C C52 4 0.1227 0.7655 0.7292 1.0
C C53 4 0.1271 0.4201 0.1825 1.0
C C54 4 0.1392 0.7157 0.8264 1.0
C C55 4 0.1550 0.9652 0.3603 1.0
C C56 4 0.1602 0.3388 0.9136 1.0
C C57 4 0.1866 0.0746 0.6457 1.0
C C58 4 0.1936 0.1252 0.5496 1.0
C C59 4 0.2061 0.8378 0.4971 1.0
C C60 4 0.2137 0.2796 0.8455 1.0
C C61 4 0.2205 0.0413 0.0009 1.0
C C62 4 0.2311 0.3884 0.5547 1.0
C C63 4 0.2433 0.9510 0.3780 1.0
C C64 4 0.2484 0.9769 0.9191 1.0
O O65 4 0.0111 0.7541 0.1146 1.0
O O66 4 0.0131 0.7519 0.4216 1.0
O O67 4 0.0176 0.4000 0.3417 1.0
O O68 4 0.0844 0.1515 0.1717 1.0
O O69 4 0.1347 0.3997 0.8720 1.0
O O70 4 0.1446 0.3153 0.0304 1.0
O O71 4 0.1643 0.4824 0.1111 1.0
O O72 4 0.2015 0.9256 0.8817 1.0
O O73 2 0.0000 0.5000 0.1989 1.0
]
|
[0.224,0.227,0.245,0.181,0.279,0.287,0.268,0.16,0.229,0.215,0.326,0.568,0.216,0.225,0.297,0.201,0.489,0.52,0.252,0.159,1.0,0.949,0.732,0.709,0.705,0.675,0.553,0.528,0.495,0.472,0.414,0.387,0.362,0.36,0.355,0.35,0.341,0.337,0.322,0.318]
|
COD
|
2242428
|
C59H78Cl2Co2F6N8O6S2
|
data_[Co4H156C118S4N16Cl4O12F12]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.0263]
_cell_length_b [12.3999]
_cell_length_c [21.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co2H78C59S2N8Cl2(OF)6]
_chemical_formula_sum '[Co4 H156 C118 S4 N16 Cl4 O12 F12]'
_cell_volume [3152.0533]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.2260 0.7408 0.4871 1.0
Co Co1 2 0.2326 0.5426 0.0186 1.0
H H2 2 0.0011 0.4172 0.9789 1.0
H H3 2 0.0024 0.4367 0.0854 1.0
H H4 2 0.0054 0.3673 0.2669 1.0
H H5 2 0.0143 0.1555 0.3475 1.0
H H6 2 0.0152 0.1363 0.8610 1.0
H H7 2 0.0174 0.8532 0.5189 1.0
H H8 2 0.0211 0.9640 0.4815 1.0
H H9 2 0.0230 0.6775 0.4573 1.0
H H10 2 0.0306 0.8702 0.3904 1.0
H H11 2 0.0340 0.5262 0.1740 1.0
H H12 2 0.0456 0.3055 0.0141 1.0
H H13 2 0.0488 0.5896 0.0439 1.0
H H14 2 0.0576 0.0620 0.2647 1.0
H H15 2 0.0586 0.4204 0.7839 1.0
H H16 2 0.0749 0.5145 0.4113 1.0
H H17 2 0.0762 0.3215 0.5875 1.0
H H18 2 0.0778 0.6396 0.2064 1.0
H H19 2 0.0801 0.5142 0.3393 1.0
H H20 2 0.0850 0.7082 0.3430 1.0
H H21 2 0.0882 0.1220 0.7064 1.0
H H22 2 0.1070 0.4071 0.8999 1.0
H H23 2 0.1129 0.7785 0.8202 1.0
H H24 2 0.1158 0.2266 0.6702 1.0
H H25 2 0.1195 0.1095 0.6401 1.0
H H26 2 0.1306 0.7550 0.0957 1.0
H H27 2 0.1341 0.3971 0.1078 1.0
H H28 2 0.1350 0.2854 0.9236 1.0
H H29 2 0.1706 0.1607 0.1352 1.0
H H30 2 0.1756 0.8753 0.2565 1.0
H H31 2 0.1877 0.8874 0.6001 1.0
H H32 2 0.1924 0.0052 0.5711 1.0
H H33 2 0.2001 0.7529 0.1687 1.0
H H34 2 0.2021 0.9368 0.4774 1.0
H H35 2 0.2053 0.3546 0.2879 1.0
H H36 2 0.2170 0.5605 0.1601 1.0
H H37 2 0.2181 0.7635 0.7163 1.0
H H38 2 0.2188 0.3711 0.7503 1.0
H H39 2 0.2239 0.9615 0.1731 1.0
H H40 2 0.2302 0.9506 0.7300 1.0
H H41 2 0.2307 0.3444 0.0225 1.0
H H42 2 0.2340 0.7410 0.0158 1.0
H H43 2 0.2489 0.5437 0.4938 1.0
H H44 2 0.2581 0.5209 0.8754 1.0
H H45 2 0.2624 0.4610 0.6655 1.0
H H46 2 0.2635 0.4824 0.3984 1.0
H H47 2 0.2636 0.6029 0.3723 1.0
H H48 2 0.2719 0.3277 0.8725 1.0
H H49 2 0.2883 0.2521 0.2220 1.0
H H50 2 0.3292 0.8017 0.1139 1.0
H H51 2 0.3311 0.6886 0.9296 1.0
H H52 2 0.3377 0.3293 0.9460 1.0
H H53 2 0.3595 0.7751 0.6296 1.0
H H54 2 0.3624 0.6812 0.1382 1.0
H H55 2 0.3660 0.6548 0.7740 1.0
H H56 2 0.3747 0.9695 0.6330 1.0
H H57 2 0.3818 0.9656 0.5613 1.0
H H58 2 0.3905 0.0276 0.8008 1.0
H H59 2 0.3988 0.0527 0.1896 1.0
H H60 2 0.4045 0.4418 0.8371 1.0
H H61 2 0.4119 0.6096 0.5818 1.0
H H62 2 0.4177 0.7808 0.0229 1.0
H H63 2 0.4178 0.4990 0.9954 1.0
H H64 2 0.4266 0.3614 0.3834 1.0
H H65 2 0.4293 0.8024 0.5166 1.0
H H66 2 0.4323 0.5202 0.4916 1.0
H H67 2 0.4336 0.1436 0.6629 0.455
H H68 2 0.4351 0.7848 0.2688 0.545
H H69 2 0.4359 0.6333 0.4564 1.0
H H70 2 0.4398 0.2488 0.3503 1.0
H H71 2 0.4531 0.5498 0.8747 1.0
H H72 2 0.4631 0.6499 0.9524 1.0
H H73 2 0.4639 0.6699 0.0584 1.0
H H74 2 0.4640 0.3595 0.3185 1.0
H H75 2 0.4719 0.2394 0.6703 0.545
H H76 2 0.4723 0.5542 0.7100 1.0
H H77 2 0.4727 0.2303 0.1551 1.0
H H78 2 0.4760 0.1564 0.4359 1.0
H H79 2 0.4772 0.7406 0.3349 0.455
H H80 2 0.4824 0.9657 0.3734 1.0
H H81 2 0.4876 0.4348 0.9073 1.0
C C82 2 0.0077 0.5419 0.7212 1.0
C C83 2 0.0087 0.8294 0.4243 1.0
C C84 2 0.0162 0.2100 0.1485 1.0
C C85 2 0.0315 0.7724 0.8118 1.0
C C86 2 0.0332 0.5971 0.6718 1.0
C C87 2 0.0389 0.3256 0.2400 1.0
C C88 2 0.0467 0.6646 0.3700 1.0
C C89 2 0.0487 0.8884 0.4864 1.0
C C90 2 0.0530 0.6009 0.1661 1.0
C C91 2 0.0572 0.6539 0.9045 1.0
C C92 2 0.0642 0.3829 0.0115 1.0
C C93 2 0.0764 0.4581 0.7500 1.0
C C94 2 0.0772 0.4366 0.0744 1.0
C C95 2 0.0805 0.1548 0.6648 1.0
C C96 2 0.1039 0.5545 0.3796 1.0
C C97 2 0.1216 0.6058 0.9478 1.0
C C98 2 0.1282 0.5677 0.6498 1.0
C C99 2 0.1366 0.2028 0.1618 1.0
C C100 2 0.1508 0.6018 0.1330 1.0
C C101 2 0.1551 0.6253 0.5986 1.0
C C102 2 0.1575 0.3180 0.2525 1.0
C C103 2 0.1639 0.3605 0.9292 1.0
C C104 2 0.1710 0.4285 0.7298 1.0
C C105 2 0.1801 0.6753 0.5564 1.0
C C106 2 0.1913 0.7163 0.1276 1.0
C C107 2 0.1974 0.4824 0.6795 1.0
C C108 2 0.2068 0.2569 0.2135 1.0
C C109 2 0.2151 0.2114 0.4622 0.5
C C110 2 0.2197 0.9300 0.5705 1.0
C C111 2 0.2324 0.2009 0.4674 0.5
C C112 2 0.2337 0.5562 0.4010 1.0
C C113 2 0.2475 0.9115 0.2635 1.0
C C114 2 0.2710 0.8061 0.4175 1.0
C C115 2 0.2760 0.9629 0.2141 1.0
C C116 2 0.2788 0.3669 0.9126 1.0
C C117 2 0.2831 0.7948 0.7452 1.0
C C118 2 0.2841 0.0187 0.9455 1.0
C C119 2 0.2906 0.9057 0.7534 1.0
C C120 2 0.2955 0.8563 0.3758 1.0
C C121 2 0.3029 0.7258 0.1093 1.0
C C122 2 0.3211 0.4804 0.9057 1.0
C C123 2 0.3241 0.9120 0.3246 1.0
C C124 2 0.3484 0.4802 0.0877 1.0
C C125 2 0.3503 0.9283 0.5930 1.0
C C126 2 0.3709 0.7308 0.7793 1.0
C C127 2 0.3799 0.0166 0.2237 1.0
C C128 2 0.3860 0.9516 0.7956 1.0
C C129 2 0.3882 0.6496 0.9632 1.0
C C130 2 0.4001 0.7033 0.0259 1.0
C C131 2 0.4022 0.8167 0.6039 1.0
C C132 2 0.4035 0.5954 0.4875 1.0
C C133 2 0.4260 0.4763 0.8788 1.0
C C134 2 0.4274 0.4353 0.1251 1.0
C C135 2 0.4288 0.9653 0.3328 1.0
C C136 2 0.4389 0.6508 0.5498 1.0
C C137 2 0.4562 0.0175 0.2833 1.0
C C138 2 0.4671 0.7757 0.8218 1.0
C C139 2 0.4705 0.3221 0.3587 1.0
C C140 2 0.4754 0.8864 0.8306 1.0
C C141 2 0.4912 0.7261 0.2843 0.545
C C142 2 0.4967 0.1857 0.6911 0.455
S S143 2 0.2389 0.0661 0.0136 1.0
S S144 2 0.2956 0.2879 0.5277 0.5
S S145 2 0.3082 0.3003 0.5266 0.5
N N146 2 0.0645 0.7214 0.4320 1.0
N N147 2 0.1167 0.5487 0.0698 1.0
N N148 2 0.1749 0.3950 0.9946 1.0
N N149 2 0.1760 0.8859 0.5061 1.0
N N150 2 0.2761 0.5962 0.4663 1.0
N N151 2 0.2902 0.6904 0.0434 1.0
N N152 2 0.3496 0.5376 0.9682 1.0
N N153 2 0.3866 0.7594 0.5417 1.0
Cl Cl154 2 0.3905 0.6011 0.2748 0.455
Cl Cl155 2 0.4029 0.2286 0.7576 0.545
Cl Cl156 2 0.4161 0.6001 0.2761 0.545
Cl Cl157 2 0.4450 0.2505 0.7505 0.455
O O158 2 0.1267 0.1110 0.9859 1.0
O O159 2 0.2231 0.3842 0.5125 0.5
O O160 2 0.2360 0.3870 0.5308 0.5
O O161 2 0.2394 0.9696 0.0491 1.0
O O162 2 0.2867 0.2290 0.5823 0.5
O O163 2 0.3240 0.1462 0.0404 1.0
O O164 2 0.3295 0.2293 0.5806 0.5
O O165 2 0.4059 0.3222 0.5019 0.5
O O166 2 0.4085 0.3073 0.5213 0.5
F F167 2 0.1134 0.1754 0.4680 0.5
F F168 2 0.1344 0.1762 0.4806 0.5
F F169 2 0.1838 0.2693 0.4096 0.5
F F170 2 0.2144 0.9451 0.9132 1.0
F F171 2 0.2214 0.2397 0.4105 0.5
F F172 2 0.2678 0.1263 0.4509 0.5
F F173 2 0.2879 0.0988 0.9058 1.0
F F174 2 0.2918 0.1104 0.4704 0.5
F F175 2 0.3887 0.9750 0.9618 1.0
]
|
[0.186,0.171,0.228,0.228,0.212,0.297,0.297,0.327,0.243,0.243,0.295,0.295,0.374,0.374,0.268,0.268,0.464,0.464,0.26,0.36,1.0,0.916,0.914,0.879,0.718,0.617,0.584,0.538,0.522,0.519,0.462,0.454,0.452,0.437,0.33,0.323,0.297,0.294,0.286,0.286]
|
COD
|
2234112
|
C17H12ClNO2
|
data_[H24C34N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5022]
_cell_length_b [7.8301]
_cell_length_c [13.2379]
_cell_angle_alpha [75.4700]
_cell_angle_beta [84.6960]
_cell_angle_gamma [70.9350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C17NClO2]
_chemical_formula_sum '[H24 C34 N2 Cl2 O4]'
_cell_volume [711.4253]
_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 0.0212 0.5955 0.2566 1.0
H H1 2 0.0605 0.8643 0.1528 1.0
H H2 2 0.0670 0.3705 0.4233 1.0
H H3 2 0.0988 0.1754 0.1876 1.0
H H4 2 0.2040 0.8635 0.9910 1.0
H H5 2 0.2576 0.3715 0.3627 1.0
H H6 2 0.2830 0.4913 0.4928 1.0
H H7 2 0.3080 0.5953 0.9324 1.0
H H8 2 0.3225 0.8749 0.6153 1.0
H H9 2 0.3639 0.5724 0.6336 1.0
H H10 2 0.4442 0.0603 0.8071 1.0
H H11 2 0.4513 0.3578 0.7896 1.0
C C12 2 0.0804 0.5936 0.1918 1.0
C C13 2 0.1029 0.7550 0.1296 1.0
C C14 2 0.1252 0.0091 0.3726 1.0
C C15 2 0.1257 0.2525 0.2230 1.0
C C16 2 0.1425 0.1907 0.3265 1.0
C C17 2 0.1448 0.4273 0.1593 1.0
C C18 2 0.1837 0.2928 0.3987 1.0
C C19 2 0.1887 0.7543 0.0327 1.0
C C20 2 0.2291 0.4332 0.0600 1.0
C C21 2 0.2510 0.5949 0.9978 1.0
C C22 2 0.3173 0.4030 0.5554 1.0
C C23 2 0.3206 0.2228 0.5646 1.0
C C24 2 0.3555 0.9051 0.6730 1.0
C C25 2 0.3646 0.0929 0.6602 1.0
C C26 2 0.3655 0.4509 0.6400 1.0
C C27 2 0.4132 0.1464 0.7436 1.0
C C28 2 0.4160 0.3238 0.7339 1.0
N N29 2 0.1141 0.8643 0.4066 1.0
Cl Cl30 2 0.3134 0.2314 0.0146 1.0
O O31 2 0.2862 0.1578 0.4841 1.0
O O32 2 0.3876 0.7871 0.7529 1.0
]
|
[0.289,0.321,0.29,0.292,0.269,0.161,0.279,0.449,0.231,0.275,0.227,0.246,0.455,0.513,0.364,0.389,0.528,0.579,0.224,0.371,1.0,0.812,0.752,0.541,0.342,0.332,0.284,0.228,0.217,0.217,0.217,0.214,0.203,0.2,0.191,0.175,0.172,0.167,0.165,0.163]
|
COD
|
2021036
|
C75H66I4O6P6Zn2
|
data_[Zn8P24H264C300I16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.9820]
_cell_length_b [15.9507]
_cell_length_c [24.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2P6H66C75(I2O3)2]
_chemical_formula_sum '[Zn8 P24 H264 C300 I16 O24]'
_cell_volume [7560.6026]
_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 0.2419 0.7073 0.2039 1.0
Zn Zn1 4 0.2461 0.2231 0.9963 1.0
P P2 4 0.1299 0.5604 0.1689 1.0
P P3 4 0.1965 0.6053 0.6628 1.0
P P4 4 0.2160 0.6564 0.3285 1.0
P P5 4 0.2463 0.6059 0.0909 1.0
P P6 4 0.3177 0.5497 0.2674 1.0
P P7 4 0.3528 0.6390 0.6772 1.0
H H8 4 0.0002 0.5420 0.3930 1.0
H H9 4 0.0025 0.1869 0.9392 1.0
H H10 4 0.0120 0.5947 0.4940 1.0
H H11 4 0.0174 0.5326 0.2339 1.0
H H12 4 0.0175 0.2388 0.6817 1.0
H H13 4 0.0178 0.5649 0.7035 1.0
H H14 4 0.0247 0.6824 0.1752 1.0
H H15 4 0.0388 0.0307 0.4727 1.0
H H16 4 0.0478 0.1831 0.8087 1.0
H H17 4 0.0631 0.0014 0.5723 1.0
H H18 4 0.0675 0.1515 0.1337 1.0
H H19 4 0.0734 0.6882 0.6325 1.0
H H20 4 0.0768 0.2131 0.3701 1.0
H H21 4 0.1002 0.7405 0.9616 1.0
H H22 4 0.1034 0.7388 0.8027 1.0
H H23 4 0.1043 0.5023 0.4938 1.0
H H24 4 0.1073 0.1399 0.4455 1.0
H H25 4 0.1137 0.6396 0.8964 1.0
H H26 4 0.1198 0.5434 0.3792 1.0
H H27 4 0.1426 0.0323 0.3258 1.0
H H28 4 0.1472 0.2027 0.7620 1.0
H H29 4 0.1547 0.5812 0.7677 1.0
H H30 4 0.1601 0.7280 0.0418 1.0
H H31 4 0.1745 0.1627 0.2976 1.0
H H32 4 0.1780 0.1120 0.6980 1.0
H H33 4 0.1797 0.5234 0.9147 1.0
H H34 4 0.1818 0.0163 0.6025 1.0
H H35 4 0.1852 0.5048 0.5649 1.0
H H36 4 0.2021 0.5246 0.2907 1.0
H H37 4 0.2058 0.1855 0.2104 1.0
H H38 4 0.2170 0.0730 0.1533 1.0
H H39 4 0.2343 0.0048 0.6505 1.0
H H40 4 0.2370 0.5695 0.4289 1.0
H H41 4 0.2378 0.5086 0.9951 1.0
H H42 4 0.2507 0.5185 0.3416 1.0
H H43 4 0.2828 0.6339 0.6011 1.0
H H44 4 0.2931 0.5434 0.6240 1.0
H H45 4 0.2957 0.7095 0.8692 1.0
H H46 4 0.2971 0.1117 0.8192 1.0
H H47 4 0.2991 0.5968 0.5054 1.0
H H48 4 0.3104 0.0533 0.5601 1.0
H H49 4 0.3143 0.2490 0.7922 1.0
H H50 4 0.3159 0.6323 0.7850 1.0
H H51 4 0.3329 0.5392 0.8547 1.0
H H52 4 0.3536 0.2220 0.2077 1.0
H H53 4 0.3548 0.6806 0.9488 1.0
H H54 4 0.3593 0.7215 0.5158 1.0
H H55 4 0.3750 0.0337 0.6804 1.0
H H56 4 0.3813 0.6751 0.1024 1.0
H H57 4 0.3884 0.1704 0.6524 1.0
H H58 4 0.3974 0.5035 0.3631 1.0
H H59 4 0.3984 0.6942 0.2595 1.0
H H60 4 0.4001 0.0774 0.3428 1.0
H H61 4 0.4027 0.5653 0.5773 1.0
H H62 4 0.4095 0.1706 0.9437 1.0
H H63 4 0.4182 0.2344 0.8618 1.0
H H64 4 0.4232 0.0194 0.1887 1.0
H H65 4 0.4255 0.0958 0.5472 1.0
H H66 4 0.4413 0.1113 0.2598 1.0
H H67 4 0.4781 0.2002 0.1103 1.0
H H68 4 0.4804 0.7219 0.6869 1.0
H H69 4 0.4814 0.5714 0.4139 1.0
H H70 4 0.4830 0.7390 0.8110 1.0
H H71 4 0.4843 0.5049 0.9387 1.0
H H72 4 0.4948 0.6299 0.0879 1.0
H H73 4 0.4965 0.0811 0.9720 1.0
C C74 4 0.0105 0.7174 0.3308 1.0
C C75 4 0.0124 0.6511 0.1451 1.0
C C76 4 0.0195 0.1512 0.1410 1.0
C C77 4 0.0207 0.5872 0.3755 1.0
C C78 4 0.0228 0.0736 0.7766 1.0
C C79 4 0.0257 0.0619 0.4428 1.0
C C80 4 0.0349 0.6494 0.5620 1.0
C C81 4 0.0352 0.5426 0.0843 1.0
C C82 4 0.0440 0.5951 0.5223 1.0
C C83 4 0.0441 0.0157 0.7390 1.0
C C84 4 0.0481 0.1699 0.3821 1.0
C C85 4 0.0555 0.5873 0.1290 1.0
C C86 4 0.0618 0.1431 0.7839 1.0
C C87 4 0.0667 0.1260 0.4265 1.0
C C88 4 0.0806 0.6504 0.6048 1.0
C C89 4 0.0830 0.7173 0.3215 1.0
C C90 4 0.0923 0.5878 0.3668 1.0
C C91 4 0.0989 0.5399 0.5220 1.0
C C92 4 0.1022 0.0272 0.7095 1.0
C C93 4 0.1201 0.1550 0.7560 1.0
C C94 4 0.1238 0.6534 0.3400 1.0
C C95 4 0.1285 0.6939 0.9680 1.0
C C96 4 0.1357 0.6337 0.9295 1.0
C C97 4 0.1367 0.5967 0.6072 1.0
C C98 4 0.1411 0.0966 0.7177 1.0
C C99 4 0.1468 0.5410 0.5647 1.0
C C100 4 0.1589 0.0404 0.2911 1.0
C C101 4 0.1633 0.6856 0.0164 1.0
C C102 4 0.1656 0.5274 0.7561 1.0
C C103 4 0.1755 0.5651 0.9405 1.0
C C104 4 0.1763 0.1178 0.2739 1.0
C C105 4 0.1879 0.5151 0.7054 1.0
C C106 4 0.1964 0.1315 0.2224 1.0
C C107 4 0.2004 0.5242 0.1279 1.0
C C108 4 0.2022 0.6162 0.0273 1.0
C C109 4 0.2026 0.0643 0.1884 1.0
C C110 4 0.2098 0.5555 0.9887 1.0
C C111 4 0.2411 0.5509 0.3095 1.0
C C112 4 0.2610 0.6769 0.3908 1.0
C C113 4 0.2617 0.6196 0.4323 1.0
C C114 4 0.2829 0.6010 0.6337 1.0
C C115 4 0.2959 0.7486 0.8968 1.0
C C116 4 0.2983 0.6363 0.4780 1.0
C C117 4 0.3157 0.1231 0.7856 1.0
C C118 4 0.3251 0.2053 0.7690 1.0
C C119 4 0.3320 0.7318 0.9444 1.0
C C120 4 0.3340 0.5670 0.0811 1.0
C C121 4 0.3341 0.0587 0.7520 1.0
C C122 4 0.3341 0.7108 0.4845 1.0
C C123 4 0.3415 0.5833 0.7796 1.0
C C124 4 0.3474 0.0159 0.5655 1.0
C C125 4 0.3500 0.2226 0.7191 1.0
C C126 4 0.3523 0.5281 0.8213 1.0
C C127 4 0.3616 0.0772 0.7029 1.0
C C128 4 0.3684 0.5660 0.7303 1.0
C C129 4 0.3697 0.1589 0.6860 1.0
C C130 4 0.3877 0.5927 0.3058 1.0
C C131 4 0.3896 0.6207 0.0906 1.0
C C132 4 0.3909 0.0421 0.3139 1.0
C C133 4 0.4055 0.0068 0.2224 1.0
C C134 4 0.4139 0.5558 0.3525 1.0
C C135 4 0.4145 0.6691 0.2909 1.0
C C136 4 0.4160 0.0412 0.5581 1.0
C C137 4 0.4166 0.0617 0.2649 1.0
C C138 4 0.4301 0.6437 0.6367 1.0
C C139 4 0.4382 0.6009 0.5894 1.0
C C140 4 0.4492 0.1622 0.9228 1.0
C C141 4 0.4551 0.2017 0.8747 1.0
C C142 4 0.4572 0.5934 0.0825 1.0
C C143 4 0.4642 0.5966 0.3829 1.0
C C144 4 0.4652 0.7094 0.3218 1.0
C C145 4 0.4696 0.5129 0.0665 1.0
C C146 4 0.4846 0.6935 0.6545 1.0
C C147 4 0.4889 0.6728 0.3683 1.0
C C148 4 0.4984 0.6103 0.5600 1.0
I I149 4 0.1608 0.2067 0.5644 1.0
I I150 4 0.1845 0.1316 0.9215 1.0
I I151 4 0.3083 0.1588 0.4417 1.0
I I152 4 0.3297 0.1232 0.0530 1.0
O O153 4 0.1526 0.6311 0.2042 1.0
O O154 4 0.1841 0.6839 0.6935 1.0
O O155 4 0.2356 0.7199 0.2869 1.0
O O156 4 0.2455 0.6880 0.1203 1.0
O O157 4 0.3046 0.5978 0.2166 1.0
O O158 4 0.3339 0.7232 0.6989 1.0
]
|
[0.244,0.317,0.244,0.28,0.317,0.226,0.208,0.292,0.374,0.244,0.556,0.356,0.232,0.35,0.497,0.292,0.564,0.497,0.28,0.232,1.0,0.808,0.776,0.698,0.64,0.548,0.543,0.507,0.497,0.482,0.436,0.423,0.42,0.403,0.398,0.372,0.337,0.326,0.325,0.325]
|
COD
|
2226373
|
C13H10N4O8
|
data_[H40C52N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8644]
_cell_length_b [7.0664]
_cell_length_c [25.6580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13(NO2)4]
_chemical_formula_sum '[H40 C52 N16 O32]'
_cell_volume [1425.6842]
_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 0.0566 0.7090 0.9709 1.0
H H1 4 0.0600 0.2340 0.7873 1.0
H H2 4 0.0818 0.0072 0.0492 1.0
H H3 4 0.0842 0.0255 0.4072 1.0
H H4 4 0.1030 0.2050 0.3446 1.0
H H5 4 0.1681 0.1906 0.1964 1.0
H H6 4 0.1930 0.5433 0.6332 1.0
H H7 4 0.2340 0.6060 0.2877 1.0
H H8 4 0.4385 0.5967 0.1531 1.0
H H9 4 0.4703 0.2220 0.0341 1.0
C C10 4 0.0112 0.7292 0.9368 1.0
C C11 4 0.0273 0.5896 0.8990 1.0
C C12 4 0.0304 0.5238 0.1941 1.0
C C13 4 0.0404 0.1190 0.6510 1.0
C C14 4 0.0710 0.1023 0.0751 1.0
C C15 4 0.1221 0.2114 0.1624 1.0
C C16 4 0.1373 0.0724 0.1249 1.0
C C17 4 0.3645 0.6822 0.3469 1.0
C C18 4 0.4109 0.6370 0.3991 1.0
C C19 4 0.4245 0.6405 0.8293 1.0
C C20 4 0.4413 0.0743 0.5894 1.0
C C21 4 0.4785 0.0203 0.6398 1.0
C C22 4 0.4962 0.2441 0.5692 1.0
N N23 4 0.0571 0.1826 0.3140 1.0
N N24 4 0.3428 0.5525 0.0554 1.0
N N25 4 0.3507 0.0390 0.9229 1.0
N N26 4 0.3821 0.5735 0.7767 1.0
O O27 4 0.1018 0.0098 0.7365 1.0
O O28 4 0.2696 0.5615 0.3206 1.0
O O29 4 0.2760 0.6631 0.7508 1.0
O O30 4 0.2982 0.7051 0.0733 1.0
O O31 4 0.3107 0.0003 0.5109 1.0
O O32 4 0.3260 0.0353 0.9698 1.0
O O33 4 0.3291 0.1794 0.8954 1.0
O O34 4 0.4510 0.0699 0.2612 1.0
]
|
[0.29,0.424,0.346,0.318,0.32,0.469,0.45,0.251,0.231,0.912,0.307,0.221,0.505,0.244,0.148,0.684,0.498,0.491,0.628,0.346,1.0,0.929,0.813,0.752,0.645,0.589,0.552,0.477,0.417,0.4,0.393,0.389,0.383,0.376,0.354,0.346,0.341,0.334,0.322,0.313]
|
COD
|
2200157
|
C32H28Si2
|
data_[Si4H56C64]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1046]
_cell_length_b [11.4205]
_cell_length_c [12.7004]
_cell_angle_alpha [72.6320]
_cell_angle_beta [78.9050]
_cell_angle_gamma [62.1980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si(H7C8)2]
_chemical_formula_sum '[Si4 H56 C64]'
_cell_volume [1357.0771]
_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 2 0.3445 0.3279 0.5590 1.0
Si Si1 2 0.3446 0.4679 0.1788 1.0
H H2 2 0.0096 0.1568 0.7427 1.0
H H3 2 0.0264 0.7741 0.7468 1.0
H H4 2 0.0477 0.2505 0.3984 1.0
H H5 2 0.0521 0.8938 0.9466 1.0
H H6 2 0.0801 0.4790 0.1580 1.0
H H7 2 0.0863 0.5693 0.5223 1.0
H H8 2 0.0936 0.9795 0.6583 1.0
H H9 2 0.1072 0.3051 0.6990 1.0
H H10 2 0.1124 0.3649 0.9333 1.0
H H11 2 0.1277 0.1571 0.0360 1.0
H H12 2 0.1505 0.9765 0.2533 1.0
H H13 2 0.1999 0.7662 0.3726 1.0
H H14 2 0.2338 0.6167 0.8138 1.0
H H15 2 0.2380 0.3700 0.3490 1.0
H H16 2 0.2443 0.7425 0.0393 1.0
H H17 2 0.2767 0.9495 0.5294 1.0
H H18 2 0.3017 0.9800 0.8516 1.0
H H19 2 0.3060 0.0652 0.2156 1.0
H H20 2 0.3285 0.3924 0.9815 1.0
H H21 2 0.3668 0.9772 0.0129 1.0
H H22 2 0.3701 0.4341 0.7362 1.0
H H23 2 0.3722 0.0987 0.4849 1.0
H H24 2 0.4055 0.6435 0.4515 1.0
H H25 2 0.4217 0.7981 0.7721 1.0
H H26 2 0.4240 0.5300 0.1690 1.0
H H27 2 0.4350 0.4200 0.3790 1.0
H H28 2 0.4485 0.2082 0.9038 1.0
H H29 2 0.4860 0.0587 0.7077 1.0
C C30 2 0.0366 0.6858 0.6290 1.0
C C31 2 0.0397 0.3438 0.9386 1.0
C C32 2 0.0486 0.2205 0.0003 1.0
C C33 2 0.0576 0.8102 0.9904 1.0
C C34 2 0.0754 0.5628 0.1157 1.0
C C35 2 0.0804 0.7005 0.7152 1.0
C C36 2 0.0833 0.1449 0.6908 1.0
C C37 2 0.1167 0.5768 0.5822 1.0
C C38 2 0.1333 0.0394 0.6405 1.0
C C39 2 0.1422 0.2334 0.6644 1.0
C C40 2 0.1732 0.7190 0.0449 1.0
C C41 2 0.1857 0.5924 0.1083 1.0
C C42 2 0.2038 0.6067 0.7549 1.0
C C43 2 0.2339 0.9269 0.2856 1.0
C C44 2 0.2423 0.0215 0.5635 1.0
C C45 2 0.2424 0.4776 0.6223 1.0
C C46 2 0.2532 0.2185 0.5873 1.0
C C47 2 0.2635 0.8016 0.3562 1.0
C C48 2 0.2855 0.4962 0.7088 1.0
C C49 2 0.2994 0.1108 0.5378 1.0
C C50 2 0.3069 0.4040 0.3286 1.0
C C51 2 0.3267 0.9792 0.2625 1.0
C C52 2 0.3716 0.3919 0.4085 1.0
C C53 2 0.3767 0.9048 0.8853 1.0
C C54 2 0.3874 0.7281 0.4028 1.0
C C55 2 0.4030 0.3177 0.0162 1.0
C C56 2 0.4153 0.9031 0.9811 1.0
C C57 2 0.4393 0.3197 0.1137 1.0
C C58 2 0.4487 0.7952 0.8381 1.0
C C59 2 0.4515 0.9046 0.3088 1.0
C C60 2 0.4750 0.2072 0.9693 1.0
C C61 2 0.4863 0.7756 0.3797 1.0
]
|
[0.213,0.226,0.212,0.219,0.311,0.241,0.277,0.267,0.371,0.521,0.245,0.279,0.46,0.316,0.33,0.259,0.316,0.403,0.235,0.186,1.0,0.669,0.609,0.441,0.221,0.209,0.204,0.165,0.15,0.147,0.145,0.139,0.139,0.135,0.133,0.129,0.128,0.125,0.121,0.117]
|
COD
|
2229689
|
C13H15N5O2S
|
data_[H60C52S4N20O8]
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 [7.9808]
_cell_length_b [11.7557]
_cell_length_c [16.4160]
_cell_angle_alpha [99.6380]
_cell_angle_beta [94.1280]
_cell_angle_gamma [109.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C13SN5O2]
_chemical_formula_sum '[H60 C52 S4 N20 O8]'
_cell_volume [1420.5366]
_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 0.0134 0.4390 0.7459 1.0
H H1 2 0.0547 0.9606 0.2581 1.0
H H2 2 0.1553 0.4298 0.4942 1.0
H H3 2 0.1647 0.0838 0.5916 1.0
H H4 2 0.1674 0.5520 0.0872 1.0
H H5 2 0.1707 0.5126 0.9453 1.0
H H6 2 0.1710 0.8799 0.8115 1.0
H H7 2 0.1723 0.9551 0.0021 1.0
H H8 2 0.1760 0.3458 0.3051 1.0
H H9 2 0.1821 0.0399 0.4509 1.0
H H10 2 0.1856 0.2213 0.7464 1.0
H H11 2 0.1926 0.3182 0.9961 1.0
H H12 2 0.2090 0.6932 0.7662 1.0
H H13 2 0.2230 0.5485 0.6707 1.0
H H14 2 0.2234 0.8394 0.5090 1.0
H H15 2 0.2360 0.7381 0.2614 1.0
H H16 2 0.2540 0.0763 0.1782 1.0
H H17 2 0.3081 0.3591 0.8729 1.0
H H18 2 0.3200 0.6634 0.8187 1.0
H H19 2 0.3522 0.8772 0.3881 1.0
H H20 2 0.3653 0.5512 0.2410 1.0
H H21 2 0.3660 0.1853 0.3217 1.0
H H22 2 0.3863 0.0878 0.7488 1.0
H H23 2 0.4111 0.9620 0.7614 1.0
H H24 2 0.4149 0.4342 0.2557 1.0
H H25 2 0.4185 0.9141 0.2233 1.0
H H26 2 0.4308 0.4341 0.7320 1.0
H H27 2 0.4468 0.6349 0.5290 1.0
H H28 2 0.4658 0.1603 0.0367 1.0
H H29 2 0.4782 0.2328 0.2658 1.0
C C30 2 0.0029 0.8450 0.0579 1.0
C C31 2 0.0056 0.9040 0.2067 1.0
C C32 2 0.0266 0.6775 0.4535 1.0
C C33 2 0.0340 0.6175 0.3058 1.0
C C34 2 0.0448 0.4051 0.6233 1.0
C C35 2 0.0522 0.3064 0.4000 1.0
C C36 2 0.0692 0.8309 0.9094 1.0
C C37 2 0.0767 0.9290 0.1344 1.0
C C38 2 0.1376 0.2038 0.7960 1.0
C C39 2 0.1413 0.2618 0.9447 1.0
C C40 2 0.1748 0.7829 0.4575 1.0
C C41 2 0.1821 0.7227 0.3101 1.0
C C42 2 0.2101 0.2857 0.8713 1.0
C C43 2 0.2442 0.6137 0.0627 1.0
C C44 2 0.2462 0.1440 0.5677 1.0
C C45 2 0.2466 0.5898 0.9777 1.0
C C46 2 0.2515 0.8050 0.3855 1.0
C C47 2 0.2565 0.1173 0.4834 1.0
C C48 2 0.4201 0.5502 0.3646 1.0
C C49 2 0.4280 0.0786 0.8715 1.0
C C50 2 0.4445 0.5230 0.2745 1.0
C C51 2 0.4539 0.8037 0.0743 1.0
C C52 2 0.4540 0.0512 0.7818 1.0
C C53 2 0.4564 0.7788 0.9880 1.0
C C54 2 0.4611 0.3326 0.5808 1.0
C C55 2 0.4713 0.3054 0.4950 1.0
S S56 2 0.0756 0.3065 0.1414 1.0
S S57 2 0.0979 0.8288 0.6512 1.0
N N58 2 0.0676 0.3585 0.4803 1.0
N N59 2 0.0881 0.8831 0.9899 1.0
N N60 2 0.1771 0.3749 0.3577 1.0
N N61 2 0.1908 0.9008 0.8659 1.0
N N62 2 0.3003 0.4829 0.4012 1.0
N N63 2 0.3108 0.0108 0.9089 1.0
N N64 2 0.3463 0.7207 0.1119 1.0
N N65 2 0.3470 0.2517 0.6172 1.0
N N66 2 0.3532 0.6726 0.9395 1.0
N N67 2 0.3699 0.1990 0.4462 1.0
O O68 2 0.1918 0.5052 0.6228 1.0
O O69 2 0.2158 0.0316 0.1310 1.0
O O70 2 0.2930 0.6668 0.7688 1.0
O O71 2 0.3725 0.1915 0.2716 1.0
]
|
[0.31,0.291,0.607,0.264,0.414,0.293,0.435,0.641,0.557,0.251,0.26,0.361,0.499,0.983,0.331,0.514,0.337,0.188,0.405,0.583,1.0,0.316,0.221,0.16,0.124,0.119,0.106,0.1,0.095,0.093,0.09,0.089,0.088,0.084,0.081,0.076,0.075,0.073,0.07,0.069]
|
COD
|
2224796
|
C28H56BNS3
|
data_[B4H224C112S12N4]
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
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 [9.8449]
_cell_length_b [15.6802]
_cell_length_c [22.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH56C28S3N]
_chemical_formula_sum '[B4 H224 C112 S12 N4]'
_cell_volume [3221.9171]
_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 0.2668 0.7202 0.1820 1.0
H H1 4 0.0108 0.2144 0.0323 1.0
H H2 4 0.0294 0.7156 0.1554 1.0
H H3 4 0.0348 0.0933 0.1709 1.0
H H4 4 0.0363 0.6552 0.4219 1.0
H H5 4 0.0392 0.1223 0.2752 1.0
H H6 4 0.0478 0.2370 0.6584 1.0
H H7 4 0.0823 0.1772 0.6089 1.0
H H8 4 0.0998 0.1059 0.8359 1.0
H H9 4 0.1017 0.5685 0.8856 1.0
H H10 4 0.1049 0.0410 0.0675 1.0
H H11 4 0.1073 0.7169 0.7112 1.0
H H12 4 0.1324 0.0197 0.5260 1.0
H H13 4 0.1346 0.0161 0.1648 1.0
H H14 4 0.1381 0.6275 0.8363 1.0
H H15 4 0.1382 0.5034 0.7639 1.0
H H16 4 0.1411 0.0985 0.0177 1.0
H H17 4 0.1696 0.0766 0.9094 1.0
H H18 4 0.1723 0.6808 0.9614 1.0
H H19 4 0.1821 0.0994 0.3383 1.0
H H20 4 0.1823 0.5380 0.3103 1.0
H H21 4 0.1892 0.2175 0.5157 1.0
H H22 4 0.1895 0.1728 0.8907 1.0
H H23 4 0.1934 0.1690 0.2889 1.0
H H24 4 0.2064 0.7398 0.9115 1.0
H H25 4 0.2130 0.5971 0.2116 1.0
H H26 4 0.2174 0.5843 0.5407 1.0
H H27 4 0.2433 0.1850 0.1995 1.0
H H28 4 0.2446 0.5271 0.4882 1.0
H H29 4 0.2494 0.5480 0.0215 1.0
H H30 4 0.2615 0.1683 0.7788 1.0
H H31 4 0.2673 0.7256 0.0861 1.0
H H32 4 0.2686 0.5971 0.9015 1.0
H H33 4 0.2728 0.5709 0.3820 1.0
H H34 4 0.2743 0.0601 0.7114 1.0
H H35 4 0.2822 0.0016 0.5872 1.0
H H36 4 0.2841 0.2035 0.0079 1.0
H H37 4 0.2932 0.0425 0.2785 1.0
H H38 4 0.3014 0.1209 0.4569 1.0
H H39 4 0.3065 0.2298 0.6284 1.0
H H40 4 0.3132 0.6392 0.7611 1.0
H H41 4 0.3376 0.1078 0.1896 1.0
H H42 4 0.3588 0.5294 0.3423 1.0
H H43 4 0.3612 0.0110 0.1227 1.0
H H44 4 0.3626 0.6468 0.1262 1.0
H H45 4 0.3878 0.6123 0.2392 1.0
H H46 4 0.3955 0.0673 0.0713 1.0
H H47 4 0.3975 0.1986 0.4485 1.0
H H48 4 0.4011 0.6467 0.5129 1.0
H H49 4 0.4036 0.1927 0.1212 1.0
H H50 4 0.4113 0.1398 0.5696 1.0
H H51 4 0.4585 0.2394 0.3263 1.0
H H52 4 0.4716 0.6198 0.5868 1.0
H H53 4 0.4777 0.1127 0.4831 1.0
H H54 4 0.4881 0.0471 0.6900 1.0
H H55 4 0.4952 0.7184 0.9394 1.0
H H56 4 0.4994 0.5621 0.5346 1.0
C C57 4 0.0175 0.2234 0.6124 1.0
C C58 4 0.0361 0.1987 0.0776 1.0
C C59 4 0.1046 0.7385 0.6699 1.0
C C60 4 0.1223 0.1237 0.8801 1.0
C C61 4 0.1366 0.0700 0.1878 1.0
C C62 4 0.1421 0.6935 0.9153 1.0
C C63 4 0.1469 0.1152 0.2929 1.0
C C64 4 0.1646 0.6147 0.8817 1.0
C C65 4 0.1791 0.0801 0.0630 1.0
C C66 4 0.1846 0.0507 0.2591 1.0
C C67 4 0.2048 0.5240 0.0494 1.0
C C68 4 0.2371 0.1327 0.1743 1.0
C C69 4 0.2689 0.6787 0.1155 1.0
C C70 4 0.2743 0.5649 0.3393 1.0
C C71 4 0.2852 0.2476 0.5356 1.0
C C72 4 0.2899 0.5469 0.5332 1.0
C C73 4 0.2920 0.6398 0.2321 1.0
C C74 4 0.3053 0.2203 0.1015 1.0
C C75 4 0.3209 0.0302 0.0775 1.0
C C76 4 0.3481 0.1619 0.7704 1.0
C C77 4 0.3549 0.0983 0.7304 1.0
C C78 4 0.3953 0.1518 0.4767 1.0
C C79 4 0.3997 0.6461 0.7527 1.0
C C80 4 0.4026 0.7115 0.7119 1.0
C C81 4 0.4096 0.1876 0.5409 1.0
C C82 4 0.4277 0.5984 0.5427 1.0
C C83 4 0.4663 0.2171 0.7986 1.0
C C84 4 0.4819 0.0903 0.7181 1.0
S S85 4 0.0460 0.6531 0.6121 1.0
S S86 4 0.1138 0.6072 0.0742 1.0
S S87 4 0.2914 0.6686 0.3090 1.0
N N88 4 0.1901 0.1579 0.1040 1.0
]
|
[0.253,0.24,0.251,0.268,0.255,0.278,0.252,0.218,0.401,0.284,0.217,0.466,0.401,0.184,0.323,0.45,0.236,0.357,0.427,0.258,1.0,0.788,0.61,0.278,0.195,0.188,0.175,0.162,0.141,0.131,0.122,0.121,0.113,0.099,0.094,0.094,0.093,0.093,0.079,0.079]
|
COD
|
2237620
|
C13H8INO
|
data_[H32C52I4N4O4]
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
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 [5.3810]
_cell_length_b [15.2250]
_cell_length_c [13.7490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H8C13INO]
_chemical_formula_sum '[H32 C52 I4 N4 O4]'
_cell_volume [1122.2465]
_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 0.0335 0.8907 0.1327 1.0
H H1 2 0.0981 0.0309 0.3328 1.0
H H2 2 0.1031 0.4842 0.2911 1.0
H H3 2 0.1071 0.1032 0.0177 1.0
H H4 2 0.1608 0.4966 0.5627 1.0
H H5 2 0.2027 0.1054 0.6138 1.0
H H6 2 0.2166 0.3890 0.0136 1.0
H H7 2 0.2315 0.9247 0.8076 1.0
H H8 2 0.2765 0.3276 0.2499 1.0
H H9 2 0.2799 0.9522 0.6084 1.0
H H10 2 0.3328 0.9869 0.9626 1.0
H H11 2 0.3356 0.5996 0.2379 1.0
H H12 2 0.3902 0.2010 0.7501 1.0
H H13 2 0.3982 0.4008 0.4770 1.0
H H14 2 0.4403 0.2033 0.5300 1.0
H H15 2 0.4926 0.2110 0.1894 1.0
C C16 2 0.0029 0.6613 0.6436 1.0
C C17 2 0.0530 0.2453 0.3322 1.0
C C18 2 0.0611 0.5082 0.2280 1.0
C C19 2 0.0630 0.0790 0.9549 1.0
C C20 2 0.1074 0.3530 0.8749 1.0
C C21 2 0.1314 0.0903 0.3171 1.0
C C22 2 0.1382 0.6135 0.1041 1.0
C C23 2 0.1383 0.9726 0.8297 1.0
C C24 2 0.1657 0.2974 0.7956 1.0
C C25 2 0.1871 0.6707 0.5797 1.0
C C26 2 0.1968 0.0099 0.9218 1.0
C C27 2 0.1995 0.5769 0.1969 1.0
C C28 2 0.2425 0.2686 0.2666 1.0
C C29 2 0.2531 0.3519 0.9611 1.0
C C30 2 0.2850 0.6873 0.0696 1.0
C C31 2 0.2895 0.5191 0.5265 1.0
C C32 2 0.3088 0.1115 0.2561 1.0
C C33 2 0.3324 0.0838 0.5776 1.0
C C34 2 0.3335 0.6101 0.5247 1.0
C C35 2 0.3589 0.2384 0.8030 1.0
C C36 2 0.3651 0.2002 0.2316 1.0
C C37 2 0.3789 0.9920 0.5750 1.0
C C38 2 0.4324 0.4620 0.4760 1.0
C C39 2 0.4622 0.2937 0.9704 1.0
C C40 2 0.4736 0.1421 0.5282 1.0
C C41 2 0.4888 0.7353 0.1069 1.0
I I42 2 0.0511 0.8078 0.3384 1.0
I I43 2 0.4853 0.5115 0.8049 1.0
N N44 2 0.0803 0.8076 0.6261 1.0
N N45 2 0.3758 0.7844 0.9518 1.0
O O46 2 0.2184 0.7167 0.9771 1.0
O O47 2 0.2353 0.7574 0.5695 1.0
]
|
[0.268,0.28,0.289,0.242,0.242,0.319,0.477,0.243,0.324,0.331,0.376,0.538,0.394,0.259,0.495,0.603,0.369,0.378,0.39,0.524,1.0,0.635,0.537,0.498,0.473,0.392,0.368,0.327,0.304,0.293,0.275,0.265,0.263,0.256,0.25,0.243,0.239,0.237,0.235,0.234]
|
COD
|
2200990
|
C4H8I4Sn
|
data_[Sn2H16C8I8]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [9.4019]
_cell_length_b [9.4019]
_cell_length_c [7.4051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SnH8(CI)4]
_chemical_formula_sum '[Sn2 H16 C8 I8]'
_cell_volume [654.5792]
_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
[
Sn Sn0 2 0.0000 0.0000 0.5000 1.0
H H1 8 0.0385 0.8098 0.2502 1.0
H H2 8 0.1429 0.7745 0.4092 1.0
C C3 8 0.1061 0.8508 0.3344 1.0
I I4 8 0.0560 0.2773 0.8135 1.0
]
|
[0.235,0.403,0.403,0.21,0.27,0.27,0.425,0.452,0.341,0.598,0.334,0.52,0.599,0.46,0.46,0.599,0.27,0.27,0.556,0.556,1.0,0.823,0.787,0.595,0.554,0.537,0.516,0.462,0.428,0.413,0.406,0.388,0.342,0.339,0.336,0.333,0.317,0.315,0.314,0.312]
|
COD
|
2240178
|
C44H40I6O4P2Te
|
data_[Te1P2H40C44I6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4479]
_cell_length_b [11.0220]
_cell_length_c [13.2590]
_cell_angle_alpha [74.6400]
_cell_angle_beta [69.7000]
_cell_angle_gamma [77.2800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeP2H40C44(I3O2)2]
_chemical_formula_sum '[Te1 P2 H40 C44 I6 O4]'
_cell_volume [1236.0820]
_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
[
Te Te0 1 0.0000 0.0000 0.0000 1.0
P P1 2 0.3509 0.2955 0.2812 1.0
H H2 2 0.0095 0.5860 0.1004 1.0
H H3 2 0.0672 0.2123 0.3205 1.0
H H4 2 0.0823 0.4686 0.2539 1.0
H H5 2 0.0872 0.2058 0.6678 1.0
H H6 2 0.1222 0.8544 0.3492 1.0
H H7 2 0.1304 0.8558 0.5240 1.0
H H8 2 0.1633 0.5632 0.9243 1.0
H H9 2 0.2381 0.5805 0.6488 1.0
H H10 2 0.2761 0.5485 0.3124 1.0
H H11 2 0.2854 0.2737 0.5123 1.0
H H12 2 0.3070 0.1196 0.1909 1.0
H H13 2 0.3567 0.7225 0.6857 1.0
H H14 2 0.3634 0.9672 0.6803 1.0
H H15 2 0.3638 0.3785 0.6287 1.0
H H16 2 0.3890 0.4241 0.8996 1.0
H H17 2 0.3952 0.6861 0.3522 1.0
H H18 2 0.4275 0.8215 0.8170 1.0
H H19 2 0.4692 0.3115 0.0505 1.0
H H20 2 0.4708 0.0425 0.1384 1.0
H H21 2 0.4965 0.1035 0.4044 1.0
C C22 2 0.0408 0.8289 0.4129 1.0
C C23 2 0.0464 0.8286 0.5167 1.0
C C24 2 0.0711 0.2116 0.3913 1.0
C C25 2 0.0825 0.2079 0.5970 1.0
C C26 2 0.1024 0.5292 0.0909 1.0
C C27 2 0.1458 0.4600 0.1820 1.0
C C28 2 0.1938 0.5157 0.9862 1.0
C C29 2 0.1952 0.2509 0.4010 1.0
C C30 2 0.2007 0.2481 0.5045 1.0
C C31 2 0.2836 0.3777 0.1675 1.0
C C32 2 0.3278 0.4342 0.9716 1.0
C C33 2 0.3375 0.5550 0.6559 1.0
C C34 2 0.3745 0.5213 0.3213 1.0
C C35 2 0.3746 0.3662 0.0613 1.0
C C36 2 0.4013 0.0707 0.2060 1.0
C C37 2 0.4079 0.6394 0.6780 1.0
C C38 2 0.4118 0.4353 0.6445 1.0
C C39 2 0.4386 0.9526 0.3688 1.0
C C40 2 0.4456 0.6029 0.3442 1.0
C C41 2 0.4479 0.3983 0.3112 1.0
C C42 2 0.4746 0.9383 0.6589 1.0
C C43 2 0.4790 0.1532 0.2435 1.0
I I44 2 0.0621 0.8588 0.8273 1.0
I I45 2 0.2294 0.1660 0.8596 1.0
I I46 2 0.2400 0.8324 0.0855 1.0
O O47 2 0.3662 0.9624 0.2954 1.0
O O48 2 0.4316 0.8631 0.4452 1.0
]
|
[0.279,0.49,0.34,0.334,0.497,0.629,0.387,0.46,0.282,0.478,0.317,0.376,0.37,0.317,0.59,0.36,0.442,0.342,0.469,0.476,1.0,0.944,0.851,0.807,0.8,0.762,0.752,0.744,0.738,0.73,0.721,0.719,0.709,0.636,0.623,0.621,0.609,0.582,0.575,0.572]
|
COD
|
2203685
|
C20H18Cl2F6IrN6P
|
data_[P2H36Ir2C40N12Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6920]
_cell_length_b [12.9400]
_cell_length_c [13.2290]
_cell_angle_alpha [68.9580]
_cell_angle_beta [75.7750]
_cell_angle_gamma [79.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH18IrC20N6(ClF3)2]
_chemical_formula_sum '[P2 H36 Ir2 C40 N12 Cl4 F12]'
_cell_volume [1185.4075]
_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 0.3182 0.7018 0.2953 1.0
H H1 2 0.0058 0.3919 0.8040 1.0
H H2 2 0.0534 0.1006 0.8670 1.0
H H3 2 0.0710 0.7636 0.5044 1.0
H H4 2 0.0778 0.3419 0.5367 1.0
H H5 2 0.0900 0.0126 0.2399 1.0
H H6 2 0.1557 0.0845 0.6543 1.0
H H7 2 0.1647 0.8058 0.0306 1.0
H H8 2 0.2085 0.4571 0.2044 1.0
H H9 2 0.2112 0.6974 0.9311 1.0
Ir Ir10 2 0.2418 0.2237 0.2012 1.0
H H11 2 0.2724 0.8796 0.4723 1.0
H H12 2 0.2747 0.3890 0.8594 1.0
H H13 2 0.3213 0.5397 0.9020 1.0
H H14 2 0.3387 0.0289 0.5069 1.0
H H15 2 0.3498 0.0637 0.8958 1.0
H H16 2 0.3687 0.3856 0.5266 1.0
H H17 2 0.3911 0.6542 0.6090 1.0
H H18 2 0.4258 0.1239 0.0226 1.0
H H19 2 0.4439 0.7330 0.7265 1.0
C C20 2 0.0107 0.2155 0.0550 1.0
C C21 2 0.0110 0.0376 0.2972 1.0
C C22 2 0.0270 0.4537 0.8219 1.0
C C23 2 0.0420 0.8201 0.0207 1.0
C C24 2 0.0531 0.8411 0.6021 1.0
C C25 2 0.0860 0.1251 0.9195 1.0
C C26 2 0.0871 0.6320 0.8660 1.0
C C27 2 0.0960 0.4568 0.1857 1.0
C C28 2 0.1300 0.0224 0.6390 1.0
C C29 2 0.1552 0.2765 0.4108 1.0
C C30 2 0.1800 0.3274 0.4820 1.0
C C31 2 0.1850 0.4519 0.8540 1.0
C C32 2 0.1990 0.9003 0.5327 1.0
C C33 2 0.2149 0.5407 0.8769 1.0
C C34 2 0.2369 0.9896 0.5536 1.0
C C35 2 0.2590 0.1032 0.9370 1.0
C C36 2 0.3030 0.1389 0.0123 1.0
C C37 2 0.3500 0.3534 0.4758 1.0
C C38 2 0.4584 0.2843 0.3268 1.0
C C39 2 0.4900 0.3295 0.3975 1.0
N N40 2 0.0141 0.7522 0.5798 1.0
N N41 2 0.0478 0.1300 0.3120 1.0
N N42 2 0.0644 0.3649 0.1683 1.0
N N43 2 0.1176 0.7233 0.8895 1.0
N N44 2 0.1773 0.1915 0.0740 1.0
N N45 2 0.2917 0.2595 0.3296 1.0
Cl Cl46 2 0.4511 0.0672 0.2410 1.0
Cl Cl47 2 0.4647 0.3299 0.0688 1.0
F F48 2 0.1250 0.7420 0.2910 1.0
F F49 2 0.2670 0.6110 0.2790 1.0
F F50 2 0.2780 0.6432 0.4262 1.0
F F51 2 0.3470 0.7880 0.3320 1.0
F F52 2 0.3600 0.7630 0.1741 1.0
F F53 2 0.4950 0.3450 0.7010 1.0
]
|
[0.164,0.245,0.169,0.245,0.236,0.141,0.399,0.31,0.368,0.285,0.415,0.292,0.302,0.183,0.325,0.455,0.446,0.585,0.163,0.397,1.0,0.971,0.898,0.847,0.819,0.771,0.637,0.495,0.459,0.457,0.45,0.407,0.397,0.38,0.375,0.368,0.361,0.354,0.351,0.348]
|
COD
|
2011453
|
C18H14MnN3O7
|
data_[Mn8H112C144N24O56]
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 [C2/c]
_cell_length_a [30.5230]
_cell_length_b [8.4111]
_cell_length_c [13.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH14C18N3O7]
_chemical_formula_sum '[Mn8 H112 C144 N24 O56]'
_cell_volume [3561.6411]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1141 0.2826 0.6169 1.0
H H1 8 0.0082 0.1598 0.3717 1.0
H H2 8 0.0481 0.3004 0.8675 1.0
H H3 8 0.0629 0.0729 0.1124 1.0
H H4 8 0.0649 0.0283 0.8615 1.0
H H5 8 0.0743 0.4096 0.4115 1.0
H H6 8 0.0842 0.2878 0.0664 1.0
H H7 8 0.0855 0.3461 0.2495 1.0
H H8 8 0.1378 0.1601 0.2172 1.0
H H9 8 0.1378 0.2674 0.9131 1.0
H H10 8 0.1777 0.0270 0.3454 1.0
H H11 8 0.1878 0.4484 0.0350 1.0
H H12 8 0.2241 0.4968 0.3636 1.0
H H13 8 0.2316 0.1549 0.7295 1.0
H H14 8 0.2495 0.3174 0.1045 1.0
C C15 8 0.0019 0.0481 0.3737 1.0
C C16 8 0.0180 0.2677 0.6174 1.0
C C17 8 0.0257 0.2213 0.8717 1.0
C C18 8 0.0319 0.4317 0.6137 1.0
C C19 8 0.0353 0.0626 0.8684 1.0
C C20 8 0.0398 0.0041 0.6160 1.0
C C21 8 0.0955 0.3304 0.3977 1.0
C C22 8 0.1026 0.2938 0.3009 1.0
C C23 8 0.1328 0.1851 0.2828 1.0
C C24 8 0.1497 0.1457 0.4510 1.0
C C25 8 0.1506 0.3418 0.8066 1.0
C C26 8 0.1563 0.1064 0.3579 1.0
C C27 8 0.1710 0.0719 0.5357 1.0
C C28 8 0.1796 0.4362 0.7524 1.0
C C29 8 0.1954 0.4595 0.1029 1.0
C C30 8 0.2169 0.4859 0.2955 1.0
C C31 8 0.2319 0.3811 0.1440 1.0
C C32 8 0.2428 0.3974 0.2416 1.0
N N33 8 0.0498 0.1583 0.6130 1.0
N N34 8 0.1196 0.2583 0.4640 1.0
N N35 8 0.1695 0.4492 0.6571 1.0
O O36 8 0.0060 0.4567 0.1184 1.0
O O37 8 0.0735 0.4565 0.6035 1.0
O O38 8 0.1098 0.2371 0.0445 1.0
O O39 8 0.1167 0.2771 0.7557 1.0
O O40 8 0.1556 0.1125 0.6186 1.0
O O41 8 0.1577 0.3258 0.8922 1.0
O O42 8 0.2020 0.0188 0.0336 1.0
]
|
[0.171,0.496,0.243,0.531,0.363,0.405,0.455,0.391,0.364,0.26,0.405,0.909,0.216,0.772,0.521,0.793,0.4,0.433,0.772,0.393,1.0,0.979,0.8,0.561,0.526,0.521,0.328,0.286,0.272,0.264,0.252,0.244,0.24,0.229,0.226,0.209,0.189,0.178,0.175,0.172]
|
COD
|
2200921
|
C14H11ClN2O4S
|
data_[H44C56S4N8Cl4O16]
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 [5.3389]
_cell_length_b [28.5830]
_cell_length_c [9.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14SN2ClO4]
_chemical_formula_sum '[H44 C56 S4 N8 Cl4 O16]'
_cell_volume [1421.4086]
_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 0.0152 0.2460 0.4528 1.0
H H1 4 0.0887 0.0802 0.8020 1.0
H H2 4 0.1230 0.0422 0.5357 1.0
H H3 4 0.1265 0.7040 0.5829 1.0
H H4 4 0.1721 0.7361 0.4602 1.0
H H5 4 0.2166 0.5544 0.5360 1.0
H H6 4 0.2258 0.2472 0.2748 1.0
H H7 4 0.2517 0.6071 0.1565 1.0
H H8 4 0.3640 0.1093 0.6377 1.0
H H9 4 0.4092 0.2370 0.6833 1.0
H H10 4 0.4930 0.2192 0.2895 1.0
C C11 4 0.0195 0.1266 0.0921 1.0
C C12 4 0.0219 0.0835 0.8797 1.0
C C13 4 0.0434 0.7265 0.5063 1.0
C C14 4 0.1109 0.1201 0.9711 1.0
C C15 4 0.1915 0.2041 0.1032 1.0
C C16 4 0.2465 0.5139 0.7030 1.0
C C17 4 0.2487 0.0552 0.4969 1.0
C C18 4 0.2921 0.0347 0.3786 1.0
C C19 4 0.3155 0.1499 0.9496 1.0
C C20 4 0.3431 0.2361 0.2231 1.0
C C21 4 0.3772 0.5939 0.1180 1.0
C C22 4 0.3914 0.0947 0.5571 1.0
C C23 4 0.4247 0.6130 0.0011 1.0
C C24 4 0.4773 0.0542 0.3231 1.0
S S25 4 0.4914 0.0217 0.1768 1.0
N N26 4 0.1548 0.5515 0.6080 1.0
N N27 4 0.1600 0.5048 0.8061 1.0
Cl Cl28 4 0.2439 0.6625 0.9200 1.0
O O29 4 0.1038 0.1656 0.1721 1.0
O O30 4 0.1194 0.5988 0.3689 1.0
O O31 4 0.3791 0.1881 0.0377 1.0
O O32 4 0.4352 0.1431 0.8677 1.0
]
|
[0.513,0.622,0.74,0.435,0.198,0.436,0.525,0.539,0.545,0.375,0.866,0.59,0.148,0.479,0.378,0.223,0.317,0.65,0.604,0.871,1.0,0.999,0.544,0.396,0.36,0.272,0.225,0.213,0.204,0.199,0.195,0.19,0.157,0.155,0.155,0.151,0.148,0.146,0.146,0.146]
|
COD
|
2234564
|
C35H24N4O2
|
data_[H192C280N32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2518]
_cell_length_b [18.3800]
_cell_length_c [25.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24C35(N2O)2]
_chemical_formula_sum '[H192 C280 N32 O16]'
_cell_volume [5348.0571]
_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 0.0081 0.6706 0.4917 1.0
H H1 8 0.0097 0.1786 0.3071 1.0
H H2 8 0.0294 0.0023 0.5793 1.0
H H3 8 0.0426 0.1107 0.8454 1.0
H H4 8 0.0504 0.5851 0.3829 1.0
H H5 8 0.0561 0.6154 0.7435 1.0
H H6 8 0.0648 0.5875 0.9723 1.0
H H7 8 0.0783 0.0531 0.6757 1.0
H H8 8 0.0831 0.0760 0.3731 1.0
H H9 8 0.0860 0.1289 0.1826 1.0
H H10 8 0.0896 0.1867 0.5016 1.0
H H11 8 0.0907 0.7149 0.3194 1.0
H H12 8 0.0920 0.7139 0.0899 1.0
H H13 8 0.1063 0.7384 0.9465 1.0
H H14 8 0.1538 0.5139 0.7726 1.0
H H15 8 0.1761 0.1534 0.6444 1.0
H H16 8 0.1786 0.5653 0.2756 1.0
H H17 8 0.1882 0.2306 0.9522 1.0
H H18 8 0.1918 0.2277 0.2122 1.0
H H19 8 0.1957 0.6140 0.0613 1.0
H H20 8 0.2124 0.1663 0.3113 1.0
H H21 8 0.2300 0.0910 0.9736 1.0
H H22 8 0.2454 0.1235 0.8459 1.0
H H23 8 0.2495 0.5116 0.5707 1.0
C C24 8 0.0041 0.2147 0.8265 1.0
C C25 8 0.0103 0.5482 0.4003 1.0
C C26 8 0.0531 0.5047 0.9220 1.0
C C27 8 0.0566 0.2184 0.3157 1.0
C C28 8 0.0740 0.0074 0.9240 1.0
C C29 8 0.0765 0.1557 0.8381 1.0
C C30 8 0.0904 0.6742 0.4931 1.0
C C31 8 0.0988 0.5634 0.5498 1.0
C C32 8 0.1088 0.5550 0.9525 1.0
C C33 8 0.1125 0.0487 0.0975 1.0
C C34 8 0.1207 0.7404 0.8301 1.0
C C35 8 0.1215 0.0418 0.3937 1.0
C C36 8 0.1295 0.6029 0.7295 1.0
C C37 8 0.1408 0.5406 0.2488 1.0
C C38 8 0.1488 0.7285 0.4664 1.0
C C39 8 0.1510 0.1456 0.1638 1.0
C C40 8 0.1521 0.0655 0.6892 1.0
C C41 8 0.1564 0.6967 0.1089 1.0
C C42 8 0.1564 0.6252 0.5220 1.0
C C43 8 0.1670 0.5092 0.5724 1.0
C C44 8 0.1719 0.1832 0.4993 1.0
C C45 8 0.1782 0.2115 0.3177 1.0
C C46 8 0.1797 0.6455 0.6908 1.0
C C47 8 0.1827 0.1105 0.1184 1.0
C C48 8 0.1886 0.7308 0.1543 1.0
C C49 8 0.1886 0.5425 0.7471 1.0
C C50 8 0.1978 0.1636 0.8388 1.0
C C51 8 0.2020 0.0230 0.7279 1.0
C C52 8 0.2059 0.0077 0.9238 1.0
C C53 8 0.2103 0.1258 0.6706 1.0
C C54 8 0.2145 0.2049 0.1817 1.0
C C55 8 0.2194 0.6370 0.0916 1.0
C C56 8 0.2298 0.2332 0.4697 1.0
C C57 8 0.2304 0.5569 0.9533 1.0
C C58 8 0.2494 0.7301 0.8290 1.0
N N59 8 0.0205 0.0628 0.9491 1.0
N N60 8 0.1209 0.7085 0.6728 1.0
N N61 8 0.2252 0.1294 0.5252 1.0
N N62 8 0.2406 0.0414 0.3937 1.0
O O63 8 0.0478 0.5641 0.2351 1.0
O O64 8 0.0514 0.6950 0.8439 1.0
]
|
[0.253,0.289,0.175,0.288,0.283,0.452,0.259,0.465,0.214,0.236,0.345,0.306,0.548,0.244,0.265,0.509,0.472,0.315,0.461,0.176,1.0,0.271,0.177,0.133,0.126,0.118,0.103,0.102,0.102,0.1,0.095,0.088,0.087,0.087,0.065,0.064,0.054,0.049,0.049,0.046]
|
COD
|
2231485
|
C13H12N2O3
|
data_[H48C52N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5759]
_cell_length_b [10.6980]
_cell_length_c [14.9354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13N2O3]
_chemical_formula_sum '[H48 C52 N8 O12]'
_cell_volume [1157.1851]
_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 0.0609 0.0054 0.6053 1.0
H H1 4 0.0725 0.1615 0.7952 1.0
H H2 4 0.0912 0.5182 0.8432 1.0
H H3 4 0.1478 0.5145 0.9529 1.0
H H4 4 0.1696 0.2077 0.3138 1.0
H H5 4 0.2058 0.5895 0.5977 1.0
H H6 4 0.2456 0.1156 0.9828 1.0
H H7 4 0.2619 0.1821 0.7747 1.0
H H8 4 0.3302 0.6275 0.2314 1.0
H H9 4 0.3739 0.0025 0.2412 1.0
H H10 4 0.4233 0.1220 0.9488 1.0
H H11 4 0.4532 0.0049 0.6018 1.0
C C12 4 0.0402 0.6804 0.8997 1.0
C C13 4 0.0473 0.2407 0.1765 1.0
C C14 4 0.0559 0.5425 0.8974 1.0
C C15 4 0.1053 0.7397 0.4722 1.0
C C16 4 0.1466 0.2203 0.7736 1.0
C C17 4 0.2402 0.6693 0.6212 1.0
C C18 4 0.3381 0.6820 0.7198 1.0
C C19 4 0.3708 0.1475 0.9979 1.0
C C20 4 0.3726 0.7010 0.2638 1.0
C C21 4 0.4011 0.5745 0.7709 1.0
C C22 4 0.4635 0.1920 0.5948 1.0
C C23 4 0.4709 0.6998 0.3559 1.0
C C24 4 0.4966 0.0775 0.6352 1.0
N N25 4 0.0346 0.1229 0.1538 1.0
N N26 4 0.1985 0.7382 0.0647 1.0
O O27 4 0.0632 0.6196 0.4425 1.0
O O28 4 0.3698 0.2206 0.5043 1.0
O O29 4 0.4783 0.0990 0.0857 1.0
]
|
[0.283,0.184,0.547,0.328,0.273,0.166,0.572,0.311,0.491,0.286,0.581,0.474,0.395,0.334,0.346,0.542,0.445,0.867,0.634,0.288,1.0,0.295,0.289,0.178,0.165,0.126,0.055,0.051,0.05,0.048,0.046,0.043,0.037,0.035,0.035,0.034,0.03,0.028,0.027,0.025]
|
COD
|
2223715
|
C5H6ClN3O3
|
data_[H24C20N12Cl4O12]
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 [4.7880]
_cell_length_b [13.0290]
_cell_length_c [12.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N3ClO3]
_chemical_formula_sum '[H24 C20 N12 Cl4 O12]'
_cell_volume [781.3388]
_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 0.0854 0.5878 0.2825 1.0
H H1 4 0.1153 0.6356 0.9057 1.0
H H2 4 0.1318 0.1819 0.4701 1.0
H H3 4 0.1751 0.0348 0.0950 1.0
H H4 4 0.3440 0.7321 0.2196 1.0
H H5 4 0.3487 0.6646 0.7699 1.0
C C6 4 0.0428 0.6339 0.3327 1.0
C C7 4 0.0878 0.2288 0.5192 1.0
C C8 4 0.1112 0.1022 0.0943 1.0
C C9 4 0.1377 0.7366 0.3333 1.0
C C10 4 0.1737 0.1719 0.0176 1.0
N N11 4 0.0639 0.6988 0.9063 1.0
N N12 4 0.2955 0.7278 0.7663 1.0
N N13 4 0.4403 0.0345 0.3611 1.0
Cl Cl14 4 0.3547 0.1297 0.9207 1.0
O O15 4 0.2376 0.0061 0.4032 1.0
O O16 4 0.4616 0.0237 0.7002 1.0
O O17 4 0.4619 0.6231 0.1204 1.0
]
|
[0.281,0.259,0.294,0.248,0.284,0.304,0.655,0.33,0.406,0.281,0.455,0.344,0.529,0.479,0.24,0.415,0.601,0.58,0.369,0.344,1.0,0.517,0.278,0.25,0.244,0.213,0.208,0.208,0.207,0.191,0.189,0.185,0.161,0.155,0.145,0.144,0.141,0.141,0.132,0.132]
|
COD
|
2224591
|
C32H28Cl4N8OS2
|
data_[H56C64S4N16Cl8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7086]
_cell_length_b [10.9999]
_cell_length_c [20.9827]
_cell_angle_alpha [94.6780]
_cell_angle_beta [92.0830]
_cell_angle_gamma [99.8510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C32S2N8Cl4O]
_chemical_formula_sum '[H56 C64 S4 N16 Cl8 O2]'
_cell_volume [1744.8377]
_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 0.0192 0.1141 0.8005 1.0
H H1 2 0.0224 0.6052 0.3040 1.0
H H2 2 0.0341 0.5822 0.5574 1.0
H H3 2 0.0512 0.6943 0.2087 1.0
H H4 2 0.0608 0.7901 0.5211 1.0
H H5 2 0.0690 0.2880 0.6081 1.0
H H6 2 0.0814 0.4265 0.9557 1.0
H H7 2 0.1953 0.9918 0.5973 1.0
H H8 2 0.1986 0.7524 0.6060 1.0
H H9 2 0.2014 0.5572 0.5217 1.0
H H10 2 0.2023 0.5618 0.5966 1.0
H H11 2 0.2049 0.0624 0.1346 1.0
H H12 2 0.2121 0.2943 0.3217 1.0
H H13 2 0.2366 0.2415 0.0013 1.0
H H14 2 0.2608 0.9847 0.4944 1.0
H H15 2 0.2803 0.8343 0.9439 1.0
H H16 2 0.2839 0.1789 0.8973 1.0
H H17 2 0.2967 0.6981 0.8093 1.0
H H18 2 0.3108 0.9767 0.8694 1.0
H H19 2 0.3501 0.7290 0.5621 1.0
H H20 2 0.3534 0.0877 0.3550 1.0
H H21 2 0.3819 0.4870 0.9484 1.0
H H22 2 0.4075 0.9231 0.3054 1.0
H H23 2 0.4114 0.7265 0.4311 1.0
H H24 2 0.4566 0.4580 0.7617 1.0
H H25 2 0.4649 0.5636 0.6717 1.0
H H26 2 0.4688 0.5284 0.4245 1.0
H H27 2 0.4891 0.6235 0.8765 1.0
C C28 2 0.0045 0.3162 0.6992 1.0
C C29 2 0.0109 0.5289 0.8873 1.0
C C30 2 0.0114 0.7368 0.2438 1.0
C C31 2 0.0306 0.1495 0.7617 1.0
C C32 2 0.0461 0.3399 0.2007 1.0
C C33 2 0.0605 0.2523 0.6468 1.0
C C34 2 0.0726 0.6110 0.8434 1.0
C C35 2 0.0902 0.0862 0.7095 1.0
C C36 2 0.1044 0.1357 0.6507 1.0
C C37 2 0.1245 0.4820 0.9265 1.0
C C38 2 0.1607 0.5962 0.5595 1.0
C C39 2 0.1671 0.0702 0.5949 1.0
C C40 2 0.2022 0.1161 0.1027 1.0
C C41 2 0.2229 0.7192 0.5636 1.0
C C42 2 0.2301 0.0749 0.0367 1.0
C C43 2 0.2425 0.9536 0.0181 1.0
C C44 2 0.2458 0.1594 0.9901 1.0
C C45 2 0.2465 0.2311 0.2347 1.0
C C46 2 0.2529 0.6444 0.8392 1.0
C C47 2 0.2720 0.9164 0.9556 1.0
C C48 2 0.2744 0.1223 0.9281 1.0
C C49 2 0.2777 0.1187 0.4397 1.0
C C50 2 0.2890 0.0012 0.9114 1.0
C C51 2 0.3039 0.5181 0.9219 1.0
C C52 2 0.3681 0.5990 0.8790 1.0
C C53 2 0.4020 0.8808 0.3421 1.0
C C54 2 0.4369 0.6898 0.3918 1.0
C C55 2 0.4389 0.7564 0.3382 1.0
C C56 2 0.4719 0.5714 0.3881 1.0
C C57 2 0.4785 0.6972 0.2806 1.0
C C58 2 0.4845 0.4208 0.7229 1.0
C C59 2 0.4888 0.4834 0.6693 1.0
S S60 2 0.2561 0.2670 0.4336 1.0
S S61 2 0.4063 0.1470 0.2410 1.0
N N62 2 0.0553 0.3611 0.2624 1.0
N N63 2 0.1565 0.2589 0.1814 1.0
N N64 2 0.1743 0.2251 0.1167 1.0
N N65 2 0.1796 0.2949 0.2821 1.0
N N66 2 0.1820 0.1229 0.5434 1.0
N N67 2 0.2441 0.0597 0.4925 1.0
N N68 2 0.3341 0.0539 0.3902 1.0
N N69 2 0.3618 0.9349 0.3944 1.0
Cl Cl70 2 0.1523 0.9445 0.7200 1.0
Cl Cl71 2 0.2132 0.5231 0.1092 1.0
Cl Cl72 2 0.2241 0.8437 0.0732 1.0
Cl Cl73 2 0.4847 0.7734 0.2110 1.0
O O74 2 0.1682 0.7954 0.5208 1.0
]
|
[0.282,0.217,0.299,0.292,0.33,0.251,0.291,0.284,0.32,0.262,0.313,0.49,0.331,0.488,0.413,0.313,0.323,0.426,0.213,0.153,1.0,0.301,0.291,0.288,0.288,0.23,0.187,0.161,0.139,0.137,0.136,0.121,0.118,0.11,0.109,0.105,0.103,0.1,0.099,0.098]
|
COD
|
2225378
|
C12H13N3O2
|
data_[H52C48N12O8]
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 [9.4877]
_cell_length_b [11.1403]
_cell_length_c [11.7611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12N3O2]
_chemical_formula_sum '[H52 C48 N12 O8]'
_cell_volume [1167.2903]
_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 0.0397 0.7439 0.9949 1.0
H H1 4 0.0757 0.0528 0.3103 1.0
H H2 4 0.1231 0.6988 0.2427 1.0
H H3 4 0.1359 0.1651 0.9489 1.0
H H4 4 0.1590 0.7159 0.8587 1.0
H H5 4 0.1789 0.0323 0.7433 1.0
H H6 4 0.2576 0.5480 0.7476 1.0
H H7 4 0.3105 0.5966 0.5373 1.0
H H8 4 0.3313 0.0225 0.9738 1.0
H H9 4 0.4280 0.5007 0.6098 1.0
H H10 4 0.4349 0.0825 0.5350 1.0
H H11 4 0.4576 0.1944 0.3168 1.0
H H12 4 0.4580 0.7488 0.3436 1.0
C C13 4 0.0001 0.6647 0.3370 1.0
C C14 4 0.0897 0.0730 0.2342 1.0
C C15 4 0.1259 0.1373 0.0217 1.0
C C16 4 0.1923 0.0165 0.1965 1.0
C C17 4 0.2134 0.0471 0.0871 1.0
C C18 4 0.2316 0.5747 0.0565 1.0
C C19 4 0.2553 0.0756 0.7224 1.0
C C20 4 0.2985 0.0369 0.6277 1.0
C C21 4 0.3314 0.5123 0.5486 1.0
C C22 4 0.4062 0.1038 0.6014 1.0
C C23 4 0.4158 0.2331 0.7638 1.0
C C24 4 0.4660 0.2034 0.6714 1.0
N N25 4 0.0219 0.1932 0.0586 1.0
N N26 4 0.1033 0.7243 0.3066 1.0
N N27 4 0.3108 0.1720 0.7907 1.0
O O28 4 0.1372 0.6330 0.0888 1.0
O O29 4 0.2733 0.6025 0.9708 1.0
]
|
[0.242,0.3,0.284,0.174,0.321,0.314,0.343,0.361,0.24,0.459,0.226,0.338,0.199,0.444,0.196,0.239,0.372,0.428,0.571,0.4,1.0,0.624,0.61,0.477,0.395,0.365,0.317,0.246,0.21,0.192,0.19,0.184,0.18,0.177,0.172,0.171,0.166,0.162,0.137,0.125]
|
COD
|
2241461
|
C13H12N2O2
|
data_[H48C52N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5296]
_cell_length_b [23.0830]
_cell_length_c [9.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13(NO)2]
_chemical_formula_sum '[H48 C52 N8 O8]'
_cell_volume [1094.2046]
_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 0.0288 0.1380 0.1797 1.0
H H1 4 0.0399 0.0695 0.6978 1.0
H H2 4 0.0774 0.7298 0.0760 1.0
H H3 4 0.1208 0.0373 0.9836 1.0
H H4 4 0.1581 0.5447 0.0900 1.0
H H5 4 0.2096 0.1965 0.9304 1.0
H H6 4 0.2405 0.1131 0.6764 1.0
H H7 4 0.2825 0.5064 0.0094 1.0
H H8 4 0.3383 0.6362 0.5779 1.0
H H9 4 0.3385 0.6270 0.9543 1.0
H H10 4 0.3796 0.2021 0.5360 1.0
H H11 4 0.4942 0.7264 0.2746 1.0
C C12 4 0.0335 0.6535 0.7609 1.0
C C13 4 0.0423 0.1972 0.8517 1.0
C C14 4 0.0602 0.6154 0.2741 1.0
C C15 4 0.1293 0.7417 0.6525 1.0
C C16 4 0.1458 0.1036 0.7417 1.0
C C17 4 0.2774 0.0570 0.0041 1.0
C C18 4 0.2845 0.6559 0.8786 1.0
C C19 4 0.3150 0.5941 0.3770 1.0
C C20 4 0.3792 0.7437 0.7712 1.0
C C21 4 0.4214 0.6123 0.5306 1.0
C C22 4 0.4545 0.7008 0.8840 1.0
C C23 4 0.4872 0.0244 0.2804 1.0
C C24 4 0.4882 0.0578 0.1445 1.0
N N25 4 0.2915 0.5253 0.0910 1.0
N N26 4 0.3345 0.0900 0.8988 1.0
O O27 4 0.0527 0.1072 0.3665 1.0
O O28 4 0.2896 0.5028 0.7725 1.0
]
|
[0.473,0.583,0.708,0.201,0.47,0.597,0.211,0.992,0.085,0.595,0.544,0.64,0.45,0.868,0.649,0.379,0.344,0.537,0.565,0.589,1.0,0.958,0.481,0.443,0.429,0.35,0.349,0.332,0.308,0.234,0.231,0.212,0.196,0.187,0.169,0.161,0.157,0.154,0.152,0.15]
|
COD
|
2220673
|
C60H78Cu2N12O23S2
|
data_[Cu8H312C240S8N48O92]
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 [22.8570]
_cell_length_b [13.5500]
_cell_length_c [24.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2H78C60S2N12O23]
_chemical_formula_sum '[Cu8 H312 C240 S8 N48 O92]'
_cell_volume [6949.5636]
_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 0.1589 0.4394 0.7410 1.0
H H1 8 0.0056 0.0784 0.2592 0.5
H H2 8 0.0154 0.8582 0.1945 1.0
H H3 8 0.0226 0.0074 0.2869 0.5
H H4 8 0.0291 0.7750 0.0005 1.0
H H5 8 0.0300 0.4401 0.6161 1.0
H H6 8 0.0373 0.0993 0.0363 1.0
H H7 8 0.0487 0.0704 0.9869 1.0
H H8 8 0.0521 0.5983 0.0086 1.0
H H9 8 0.0561 0.3399 0.9350 1.0
H H10 8 0.0577 0.2326 0.2029 1.0
H H11 8 0.0615 0.8111 0.3955 1.0
H H12 8 0.0643 0.1960 0.1137 1.0
H H13 8 0.0678 0.3224 0.3812 1.0
H H14 8 0.0683 0.2658 0.2927 1.0
H H15 8 0.0772 0.0624 0.6087 1.0
H H16 8 0.0803 0.4949 0.0180 1.0
H H17 8 0.0912 0.1096 0.7821 1.0
H H18 8 0.0957 0.5147 0.9090 1.0
H H19 8 0.0959 0.2208 0.5241 1.0
H H20 8 0.1051 0.0171 0.1981 1.0
H H21 8 0.1078 0.3102 0.0729 1.0
H H22 8 0.1260 0.4179 0.8510 1.0
H H23 8 0.1350 0.1762 0.0155 1.0
H H24 8 0.1382 0.0890 0.2851 1.0
H H25 8 0.1500 0.3248 0.6313 1.0
H H26 8 0.1529 0.4524 0.1255 1.0
H H27 8 0.1566 0.1041 0.5782 1.0
H H28 8 0.1568 0.1068 0.9882 1.0
H H29 8 0.1719 0.4676 0.5237 1.0
H H30 8 0.1721 0.3079 0.9831 1.0
H H31 8 0.1784 0.1690 0.3744 1.0
H H32 8 0.1785 0.0796 0.8715 1.0
H H33 8 0.2029 0.1645 0.4753 1.0
H H34 8 0.2134 0.4544 0.0238 1.0
H H35 8 0.2140 0.2829 0.5831 1.0
H H36 8 0.2253 0.3251 0.4877 1.0
H H37 8 0.2328 0.3264 0.9786 1.0
H H38 8 0.2375 0.3091 0.0941 1.0
H H39 8 0.2392 0.5634 0.8631 1.0
H H40 8 0.2447 0.1697 0.1487 1.0
C C41 8 0.0183 0.2027 0.6784 1.0
C C42 8 0.0242 0.3200 0.8986 1.0
C C43 8 0.0271 0.3795 0.6325 1.0
C C44 8 0.0273 0.2310 0.8747 1.0
C C45 8 0.0698 0.2657 0.7089 1.0
C C46 8 0.0767 0.2770 0.1864 1.0
C C47 8 0.0795 0.6359 0.8575 1.0
C C48 8 0.0800 0.3304 0.3051 1.0
C C49 8 0.0801 0.2555 0.1331 1.0
C C50 8 0.0964 0.5398 0.8742 1.0
C C51 8 0.0984 0.3943 0.2711 1.0
C C52 8 0.1016 0.3641 0.2148 1.0
C C53 8 0.1067 0.3220 0.1096 1.0
C C54 8 0.1142 0.4828 0.8392 1.0
C C55 8 0.1200 0.0465 0.6322 1.0
C C56 8 0.1229 0.2411 0.7661 1.0
C C57 8 0.1249 0.1547 0.7971 1.0
C C58 8 0.1324 0.4083 0.1408 1.0
C C59 8 0.1366 0.0014 0.1850 1.0
C C60 8 0.1669 0.0710 0.6140 1.0
C C61 8 0.1770 0.1365 0.8499 1.0
C C62 8 0.1816 0.1059 0.3030 1.0
C C63 8 0.1931 0.3431 0.6482 1.0
C C64 8 0.1997 0.0266 0.2189 1.0
C C65 8 0.2051 0.8455 0.8556 1.0
C C66 8 0.2214 0.0809 0.2754 1.0
C C67 8 0.2214 0.2855 0.8375 1.0
C C68 8 0.2264 0.2022 0.8705 1.0
C C69 8 0.2290 0.0461 0.6493 1.0
C C70 8 0.2310 0.3176 0.6188 1.0
S S71 8 0.0722 0.0728 0.4103 1.0
N N72 8 0.0741 0.6457 0.1861 1.0
N N73 8 0.1159 0.5132 0.7886 1.0
N N74 8 0.1287 0.4300 0.1918 1.0
N N75 8 0.1712 0.3056 0.7874 1.0
N N76 8 0.2159 0.3928 0.6997 1.0
N N77 8 0.2466 0.0025 0.2015 1.0
O O78 8 0.0240 0.0401 0.4298 1.0
O O79 8 0.0396 0.1180 0.0045 1.0
O O80 8 0.0432 0.8922 0.8507 1.0
O O81 8 0.0519 0.5411 0.9973 1.0
O O82 8 0.0637 0.2575 0.5186 1.0
O O83 8 0.1049 0.1614 0.4445 1.0
O O84 8 0.1173 0.0004 0.9185 1.0
O O85 8 0.1688 0.1527 0.0140 1.0
O O86 8 0.1799 0.4723 0.0273 1.0
O O87 8 0.1920 0.3321 0.9638 1.0
O O88 8 0.2405 0.1476 0.5104 1.0
O O89 4 0.0000 0.0176 0.2500 1.0
]
|
[0.311,0.389,0.516,0.341,0.354,0.412,0.351,0.212,0.376,0.196,0.41,0.509,0.35,0.577,0.229,0.381,0.527,0.368,0.322,0.354,1.0,0.958,0.921,0.861,0.721,0.711,0.704,0.682,0.678,0.651,0.63,0.614,0.612,0.563,0.551,0.535,0.512,0.484,0.449,0.442]
|
COD
|
2214095
|
C17H17N3O3S
|
data_[H34C34S2N6O6]
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 [9.0850]
_cell_length_b [9.7990]
_cell_length_c [9.8090]
_cell_angle_alpha [70.3330]
_cell_angle_beta [76.3010]
_cell_angle_gamma [87.9910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C17S(NO)3]
_chemical_formula_sum '[H34 C34 S2 N6 O6]'
_cell_volume [797.9515]
_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 0.0183 0.7620 0.3799 1.0
H H1 2 0.0190 0.6160 0.8830 1.0
H H2 2 0.0193 0.9524 0.1643 1.0
H H3 2 0.1499 0.7853 0.5455 1.0
H H4 2 0.1499 0.4854 0.4808 1.0
H H5 2 0.2555 0.9008 0.7629 1.0
H H6 2 0.2637 0.3174 0.6492 1.0
H H7 2 0.2753 0.1955 0.2869 1.0
H H8 2 0.2785 0.9998 0.4996 1.0
H H9 2 0.3014 0.9813 0.8615 1.0
H H10 2 0.3738 0.6688 0.6768 1.0
H H11 2 0.3774 0.8698 0.1555 1.0
H H12 2 0.4185 0.8868 0.7926 1.0
H H13 2 0.4889 0.5066 0.8492 1.0
H H14 2 0.4927 0.1340 0.9804 1.0
H H15 2 0.4954 0.7484 0.1771 1.0
H H16 2 0.4979 0.2385 0.5698 1.0
C C17 2 0.0703 0.9624 0.2324 1.0
C C18 2 0.0708 0.8490 0.3601 1.0
C C19 2 0.1170 0.5804 0.1583 1.0
C C20 2 0.1270 0.6845 0.0124 1.0
C C21 2 0.1464 0.0924 0.2053 1.0
C C22 2 0.1490 0.8632 0.4594 1.0
C C23 2 0.2245 0.1080 0.3052 1.0
C C24 2 0.2256 0.9914 0.4322 1.0
C C25 2 0.2450 0.4532 0.4484 1.0
C C26 2 0.2585 0.7668 0.9692 1.0
C C27 2 0.3133 0.8952 0.8348 1.0
C C28 2 0.3135 0.3533 0.5488 1.0
C C29 2 0.3193 0.5043 0.3005 1.0
C C30 2 0.4386 0.8078 0.1098 1.0
C C31 2 0.4535 0.3068 0.5017 1.0
C C32 2 0.4616 0.4587 0.2513 1.0
C C33 2 0.4707 0.6393 0.6459 1.0
S S34 2 0.1438 0.2409 0.0417 1.0
N N35 2 0.0215 0.6922 0.9240 1.0
N N36 2 0.2479 0.6075 0.1964 1.0
N N37 2 0.3406 0.7148 0.0749 1.0
O O38 2 0.0199 0.4821 0.2389 1.0
O O39 2 0.1496 0.1838 0.9241 1.0
O O40 2 0.2587 0.3450 0.0265 1.0
]
|
[0.316,0.25,0.174,0.275,0.205,0.291,0.275,0.237,0.226,0.32,0.358,0.272,0.109,0.457,0.516,0.357,0.324,0.599,0.463,0.575,1.0,0.89,0.591,0.395,0.383,0.377,0.348,0.336,0.332,0.324,0.282,0.232,0.223,0.214,0.206,0.171,0.161,0.16,0.157,0.156]
|
COD
|
2208070
|
C24H28N7O11Sm
|
data_[Sm4H112C96N28O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [15.7532]
_cell_length_b [9.7237]
_cell_length_c [19.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmH28C24N7O11]
_chemical_formula_sum '[Sm4 H112 C96 N28 O44]'
_cell_volume [2838.1569]
_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
[
Sm Sm0 4 0.2616 0.1597 0.5825 1.0
H H1 4 0.0038 0.7438 0.8131 1.0
H H2 4 0.0178 0.6360 0.2638 1.0
H H3 4 0.0372 0.7254 0.4441 1.0
H H4 4 0.0514 0.0967 0.8169 1.0
H H5 4 0.0666 0.1418 0.2083 1.0
H H6 4 0.0976 0.7184 0.5687 1.0
H H7 4 0.1035 0.1910 0.3588 1.0
H H8 4 0.1356 0.7079 0.6957 1.0
H H9 4 0.1385 0.5677 0.9375 1.0
H H10 4 0.1521 0.5003 0.8676 1.0
H H11 4 0.1765 0.5733 0.7329 1.0
H H12 4 0.1853 0.0181 0.1252 1.0
H H13 4 0.2580 0.6043 0.4031 1.0
H H14 4 0.2629 0.6333 0.8986 1.0
H H15 4 0.2672 0.7269 0.2601 1.0
H H16 4 0.2747 0.6045 0.9802 1.0
H H17 4 0.2771 0.0522 0.9030 1.0
H H18 4 0.2784 0.7368 0.1820 1.0
H H19 4 0.2959 0.5280 0.4753 1.0
H H20 4 0.3234 0.0735 0.3886 1.0
H H21 4 0.3313 0.5533 0.7791 1.0
H H22 4 0.3371 0.0198 0.1634 1.0
H H23 4 0.3867 0.5312 0.9363 1.0
H H24 4 0.3940 0.6734 0.7733 1.0
H H25 4 0.3956 0.0764 0.8435 1.0
H H26 4 0.4120 0.7128 0.4941 1.0
H H27 4 0.4622 0.1607 0.4588 1.0
H H28 4 0.4899 0.6269 0.7078 1.0
C C29 4 0.0055 0.1610 0.1967 1.0
C C30 4 0.0404 0.5780 0.3700 1.0
C C31 4 0.0574 0.6351 0.4384 1.0
C C32 4 0.0647 0.0566 0.8636 1.0
C C33 4 0.1042 0.5621 0.4999 1.0
C C34 4 0.1076 0.1368 0.9217 1.0
C C35 4 0.1199 0.6280 0.5670 1.0
C C36 4 0.1266 0.2210 0.4071 1.0
C C37 4 0.1319 0.0788 0.9914 1.0
C C38 4 0.1742 0.5068 0.9185 1.0
C C39 4 0.1800 0.6407 0.6978 1.0
C C40 4 0.2634 0.5640 0.9337 1.0
C C41 4 0.2693 0.7121 0.7218 1.0
C C42 4 0.2962 0.5330 0.4258 1.0
C C43 4 0.3369 0.0260 0.4334 1.0
C C44 4 0.3464 0.6189 0.7474 1.0
C C45 4 0.3905 0.5638 0.4194 1.0
C C46 4 0.4281 0.0065 0.8732 1.0
C C47 4 0.4325 0.1905 0.4936 1.0
C C48 4 0.4361 0.1283 0.0883 1.0
C C49 4 0.4380 0.6649 0.4615 1.0
C C50 4 0.4529 0.5578 0.6811 1.0
C C51 4 0.4758 0.2011 0.0414 1.0
C C52 4 0.4866 0.0220 0.1314 1.0
N N53 4 0.1021 0.5010 0.0937 1.0
N N54 4 0.1632 0.5723 0.6271 1.0
N N55 4 0.1699 0.1311 0.4502 1.0
N N56 4 0.2492 0.2062 0.7361 1.0
N N57 4 0.3611 0.1298 0.4915 1.0
N N58 4 0.3764 0.5437 0.6926 1.0
N N59 4 0.4179 0.5252 0.1467 1.0
O O60 4 0.0419 0.5665 0.1027 1.0
O O61 4 0.1033 0.1277 0.5981 1.0
O O62 4 0.1672 0.5562 0.0787 1.0
O O63 4 0.1766 0.1424 0.0472 1.0
O O64 4 0.2386 0.2312 0.7957 1.0
O O65 4 0.2512 0.1977 0.1920 1.0
O O66 4 0.2589 0.0869 0.7149 1.0
O O67 4 0.3480 0.5724 0.1078 1.0
O O68 4 0.3570 0.1533 0.0931 1.0
O O69 4 0.4194 0.0995 0.6609 1.0
O O70 4 0.4814 0.5991 0.1697 1.0
]
|
[0.382,0.99,0.824,0.988,0.999,0.95,0.321,0.829,0.923,0.804,0.851,0.797,0.701,0.883,0.887,0.788,0.958,0.758,0.85,0.778,1.0,0.933,0.895,0.788,0.75,0.742,0.739,0.737,0.732,0.701,0.696,0.686,0.672,0.662,0.661,0.661,0.651,0.65,0.65,0.648]
|
COD
|
2015104
|
C15H26Cl2HgN2
|
data_[Hg4H104C60N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.1910]
_cell_length_b [12.1156]
_cell_length_c [12.6742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgH26C15(NCl)2]
_chemical_formula_sum '[Hg4 H104 C60 N8 Cl8]'
_cell_volume [1718.4400]
_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 0.1955 0.7367 0.3963 1.0
H H1 4 0.0175 0.5666 0.6810 1.0
H H2 4 0.0184 0.8924 0.1582 1.0
H H3 4 0.0206 0.6066 0.2558 1.0
H H4 4 0.0260 0.3407 0.7093 1.0
H H5 4 0.0438 0.3721 0.1366 1.0
H H6 4 0.0450 0.6311 0.7856 1.0
H H7 4 0.0532 0.2207 0.8992 1.0
H H8 4 0.0653 0.2471 0.1117 1.0
H H9 4 0.0697 0.7534 0.6515 1.0
H H10 4 0.0771 0.3889 0.8150 1.0
H H11 4 0.0774 0.7564 0.0174 1.0
H H12 4 0.0922 0.2250 0.4087 1.0
H H13 4 0.1076 0.5799 0.0854 1.0
H H14 4 0.1091 0.0987 0.3864 1.0
H H15 4 0.1115 0.9255 0.2449 1.0
H H16 4 0.1279 0.0335 0.6861 1.0
H H17 4 0.1370 0.2066 0.6145 1.0
H H18 4 0.1739 0.3634 0.2802 1.0
H H19 4 0.1843 0.0773 0.7912 1.0
H H20 4 0.1965 0.4099 0.6289 1.0
H H21 4 0.1988 0.9000 0.0768 1.0
H H22 4 0.2052 0.1377 0.2289 1.0
H H23 4 0.2123 0.7217 0.0050 1.0
H H24 4 0.2287 0.8018 0.8217 1.0
H H25 4 0.2349 0.5566 0.2317 1.0
H H26 4 0.2411 0.3205 0.1793 1.0
C C27 4 0.0102 0.1253 0.7732 1.0
C C28 4 0.0118 0.2315 0.8327 1.0
C C29 4 0.0240 0.6674 0.2049 1.0
C C30 4 0.0583 0.3005 0.1684 1.0
C C31 4 0.0727 0.3232 0.7715 1.0
C C32 4 0.0858 0.8659 0.1990 1.0
C C33 4 0.0956 0.1698 0.3534 1.0
C C34 4 0.1299 0.6436 0.1288 1.0
C C35 4 0.1337 0.0973 0.7321 1.0
C C36 4 0.1501 0.7392 0.0556 1.0
C C37 4 0.1764 0.3049 0.2279 1.0
C C38 4 0.1876 0.8368 0.1240 1.0
C C39 4 0.1907 0.1892 0.6732 1.0
C C40 4 0.1976 0.1953 0.2815 1.0
C C41 4 0.2479 0.6163 0.1820 1.0
N N42 4 0.0462 0.7708 0.2654 1.0
N N43 4 0.1964 0.2893 0.7390 1.0
Cl Cl44 4 0.1733 0.5505 0.4572 1.0
Cl Cl45 4 0.2049 0.8995 0.5001 1.0
]
|
[0.162,0.176,0.355,0.364,0.263,0.263,0.467,0.365,0.375,0.143,0.143,0.375,0.354,0.42,0.543,0.486,0.112,0.319,0.319,0.34,1.0,0.54,0.486,0.47,0.462,0.452,0.419,0.395,0.375,0.369,0.363,0.361,0.354,0.35,0.344,0.34,0.339,0.33,0.325,0.324]
|
COD
|
2211923
|
C16H16N2O5
|
data_[H128C128N16O40]
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 [8.4187]
_cell_length_b [25.2770]
_cell_length_c [14.9150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C16N2O5]
_chemical_formula_sum '[H128 C128 N16 O40]'
_cell_volume [3173.9042]
_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 0.0098 0.5390 0.1896 1.0
H H1 8 0.0473 0.1031 0.8006 1.0
H H2 8 0.0828 0.1977 0.2149 1.0
H H3 8 0.0954 0.1169 0.1489 1.0
H H4 8 0.0980 0.2079 0.7050 1.0
H H5 8 0.1003 0.0136 0.8040 1.0
H H6 8 0.1007 0.6728 0.8854 1.0
H H7 8 0.1165 0.6172 0.5395 1.0
H H8 8 0.1173 0.0032 0.4319 1.0
H H9 8 0.1248 0.5562 0.5210 1.0
H H10 8 0.1555 0.5868 0.9408 1.0
H H11 8 0.1990 0.1814 0.5168 1.0
H H12 8 0.2085 0.6661 0.8008 1.0
H H13 8 0.2199 0.0877 0.5438 1.0
H H14 8 0.2427 0.6465 0.1353 1.0
H H15 8 0.2496 0.5847 0.1285 1.0
C C16 8 0.0065 0.0026 0.3129 1.0
C C17 8 0.0159 0.0818 0.7529 1.0
C C18 8 0.0448 0.7218 0.6992 1.0
C C19 8 0.0457 0.0284 0.7559 1.0
C C20 8 0.0591 0.6043 0.8191 1.0
C C21 8 0.0610 0.2352 0.3337 1.0
C C22 8 0.0825 0.5187 0.8858 1.0
C C23 8 0.1011 0.6618 0.8231 1.0
C C24 8 0.1021 0.2290 0.4228 1.0
C C25 8 0.1069 0.1949 0.2755 1.0
C C26 8 0.1072 0.5720 0.8906 1.0
C C27 8 0.1777 0.1845 0.4559 1.0
C C28 8 0.1792 0.5893 0.5139 1.0
C C29 8 0.1873 0.1508 0.3058 1.0
C C30 8 0.2080 0.1151 0.1586 1.0
C C31 8 0.2208 0.1450 0.3975 1.0
N N32 8 0.0018 0.1969 0.7266 1.0
N N33 8 0.0717 0.2279 0.9858 1.0
O O34 8 0.0277 0.2392 0.0611 1.0
O O35 8 0.0932 0.1825 0.9603 1.0
O O36 8 0.1710 0.7124 0.6595 1.0
O O37 8 0.2036 0.5995 0.4208 1.0
O O38 8 0.2393 0.1112 0.2520 1.0
]
|
[0.204,0.193,0.262,0.176,0.394,0.244,0.212,0.234,0.294,0.271,0.363,0.132,0.137,0.243,0.394,0.331,0.524,0.482,0.308,0.181,1.0,0.579,0.331,0.325,0.269,0.266,0.225,0.225,0.21,0.194,0.173,0.159,0.145,0.134,0.133,0.131,0.126,0.118,0.117,0.114]
|
COD
|
2230917
|
C88H56N8Nb2O3
|
data_[Nb4H112C176N16O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 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 [Pc]
_cell_length_a [14.4823]
_cell_length_b [18.4007]
_cell_length_c [15.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Nb2H56C88N8O3]
_chemical_formula_sum '[Nb4 H112 C176 N16 O6]'
_cell_volume [3446.9436]
_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
[
Nb Nb0 2 0.4529 0.1740 0.2558 1.0
Nb Nb1 2 0.4572 0.3231 0.2145 1.0
H H2 2 0.0181 0.4322 0.0839 1.0
H H3 2 0.0436 0.1837 0.9671 1.0
H H4 2 0.0465 0.3489 0.3920 1.0
H H5 2 0.0510 0.3464 0.9443 1.0
H H6 2 0.0532 0.0894 0.7059 1.0
H H7 2 0.0787 0.0602 0.1464 1.0
H H8 2 0.0919 0.2268 0.1758 1.0
H H9 2 0.0958 0.4602 0.3653 1.0
H H10 2 0.1096 0.2095 0.7537 1.0
H H11 2 0.1135 0.0272 0.4650 1.0
H H12 2 0.1352 0.3607 0.8415 1.0
H H13 2 0.1605 0.0690 0.3318 1.0
H H14 2 0.1634 0.1930 0.5573 1.0
H H15 2 0.1809 0.3365 0.3410 1.0
H H16 2 0.2070 0.0850 0.8785 1.0
H H17 2 0.2199 0.1920 0.4405 1.0
H H18 2 0.2321 0.4993 0.1550 1.0
H H19 2 0.2331 0.1133 0.6974 1.0
H H20 2 0.2391 0.4010 0.5649 1.0
H H21 2 0.2764 0.4910 0.8231 1.0
H H22 2 0.3032 0.2919 0.6547 1.0
H H23 2 0.3518 0.2840 0.8216 1.0
H H24 2 0.3558 0.3439 0.5019 1.0
H H25 2 0.3792 0.0409 0.7267 1.0
H H26 2 0.3803 0.0911 0.8907 1.0
H H27 2 0.4364 0.0387 0.6125 1.0
H H28 2 0.4695 0.4592 0.5843 1.0
H H29 2 0.5296 0.4162 0.9250 1.0
H H30 2 0.5302 0.4576 0.7567 1.0
H H31 2 0.5513 0.1450 0.6384 1.0
H H32 2 0.5766 0.2235 0.9832 1.0
H H33 2 0.6039 0.2216 0.8459 1.0
H H34 2 0.6294 0.0136 0.0248 1.0
H H35 2 0.6618 0.3779 0.8668 1.0
H H36 2 0.6773 0.2993 0.6270 1.0
H H37 2 0.6782 0.0122 0.8981 1.0
H H38 2 0.6839 0.1166 0.8241 1.0
H H39 2 0.7034 0.4249 0.0849 1.0
H H40 2 0.7231 0.1545 0.6466 1.0
H H41 2 0.7402 0.3033 0.8016 1.0
H H42 2 0.7426 0.4266 0.5818 1.0
H H43 2 0.7793 0.1387 0.1986 1.0
H H44 2 0.7937 0.2995 0.0677 1.0
H H45 2 0.7942 0.4690 0.7526 1.0
H H46 2 0.8170 0.0473 0.7715 1.0
H H47 2 0.8208 0.2767 0.5315 1.0
H H48 2 0.8291 0.4415 0.4804 1.0
H H49 2 0.8439 0.4098 0.0401 1.0
H H50 2 0.8591 0.1598 0.3816 1.0
H H51 2 0.8699 0.1620 0.8424 1.0
H H52 2 0.8725 0.3261 0.3495 1.0
H H53 2 0.8831 0.0641 0.5771 1.0
H H54 2 0.9153 0.2047 0.1281 1.0
H H55 2 0.9406 0.0489 0.3353 1.0
H H56 2 0.9683 0.4487 0.7950 1.0
H H57 2 0.9934 0.3009 0.6577 1.0
C C58 2 0.0059 0.1274 0.6715 1.0
C C59 2 0.0225 0.1369 0.9416 1.0
C C60 2 0.0255 0.4514 0.3482 1.0
C C61 2 0.0410 0.1991 0.6994 1.0
C C62 2 0.0416 0.2640 0.1471 1.0
C C63 2 0.0646 0.0110 0.9399 1.0
C C64 2 0.0728 0.3314 0.1317 1.0
C C65 2 0.0984 0.0793 0.9818 1.0
C C66 2 0.1242 0.3518 0.9704 1.0
C C67 2 0.1492 0.0736 0.1927 1.0
C C68 2 0.1698 0.3604 0.9133 1.0
C C69 2 0.1850 0.3466 0.1575 1.0
C C70 2 0.1940 0.0789 0.2943 1.0
C C71 2 0.2034 0.3522 0.0766 1.0
C C72 2 0.2112 0.0931 0.0668 1.0
C C73 2 0.2175 0.1609 0.5673 1.0
C C74 2 0.2271 0.0919 0.1671 1.0
C C75 2 0.2470 0.3433 0.3460 1.0
C C76 2 0.2516 0.1612 0.4975 1.0
C C77 2 0.2553 0.4561 0.6884 1.0
C C78 2 0.2601 0.1146 0.6530 1.0
C C79 2 0.2601 0.3975 0.6344 1.0
C C80 2 0.2641 0.3497 0.2625 1.0
C C81 2 0.2725 0.0926 0.9390 1.0
C C82 2 0.2835 0.4507 0.7897 1.0
C C83 2 0.2846 0.3690 0.9855 1.0
C C84 2 0.2861 0.1023 0.0388 1.0
C C85 2 0.2980 0.3328 0.6883 1.0
C C86 2 0.3036 0.1024 0.3368 1.0
C C87 2 0.3221 0.3863 0.8433 1.0
C C88 2 0.3270 0.3284 0.7880 1.0
C C89 2 0.3363 0.1135 0.5136 1.0
C C90 2 0.3426 0.3488 0.4348 1.0
C C91 2 0.3456 0.0705 0.6684 1.0
C C92 2 0.3586 0.3809 0.9539 1.0
C C93 2 0.3675 0.0961 0.9450 1.0
C C94 2 0.3757 0.1139 0.4402 1.0
C C95 2 0.3806 0.0698 0.6004 1.0
C C96 2 0.4198 0.3637 0.4034 1.0
C C97 2 0.4451 0.1089 0.0503 1.0
C C98 2 0.4682 0.3913 0.0241 1.0
C C99 2 0.4823 0.1256 0.4758 1.0
C C100 2 0.5238 0.4271 0.6273 1.0
C C101 2 0.5316 0.3792 0.4720 1.0
C C102 2 0.5435 0.4098 0.9921 1.0
C C103 2 0.5542 0.1188 0.0892 1.0
C C104 2 0.5600 0.4258 0.7302 1.0
C C105 2 0.5628 0.1409 0.5831 1.0
C C106 2 0.5681 0.3802 0.5863 1.0
C C107 2 0.5880 0.1179 0.0115 1.0
C C108 2 0.5912 0.1794 0.9627 1.0
C C109 2 0.5997 0.3935 0.4391 1.0
C C110 2 0.6150 0.1801 0.8856 1.0
C C111 2 0.6234 0.4054 0.1655 1.0
C C112 2 0.6249 0.0562 0.9896 1.0
C C113 2 0.6290 0.1284 0.1939 1.0
C C114 2 0.6380 0.4156 0.0804 1.0
C C115 2 0.6394 0.3788 0.7968 1.0
C C116 2 0.6422 0.1438 0.4868 1.0
C C117 2 0.6482 0.3323 0.6529 1.0
C C118 2 0.6566 0.1160 0.8683 1.0
C C119 2 0.6570 0.0554 0.9144 1.0
C C120 2 0.6572 0.1479 0.5865 1.0
C C121 2 0.6835 0.4084 0.3505 1.0
C C122 2 0.6842 0.3337 0.7573 1.0
C C123 2 0.7017 0.4104 0.2676 1.0
C C124 2 0.7027 0.1455 0.3607 1.0
C C125 2 0.7116 0.4184 0.5113 1.0
C C126 2 0.7181 0.1516 0.4573 1.0
C C127 2 0.7437 0.1394 0.2355 1.0
C C128 2 0.7587 0.4265 0.4552 1.0
C C129 2 0.7870 0.1504 0.3352 1.0
C C130 2 0.8142 0.4263 0.2953 1.0
C C131 2 0.8311 0.1685 0.5439 1.0
C C132 2 0.8443 0.4936 0.2802 1.0
C C133 2 0.8637 0.3070 0.0828 1.0
C C134 2 0.8669 0.2385 0.5674 1.0
C C135 2 0.8872 0.0554 0.8244 1.0
C C136 2 0.8912 0.3720 0.3380 1.0
C C137 2 0.8942 0.3726 0.0680 1.0
C C138 2 0.9043 0.1122 0.5953 1.0
C C139 2 0.9193 0.1241 0.8661 1.0
C C140 2 0.9364 0.2509 0.1205 1.0
C C141 2 0.9488 0.4944 0.8061 1.0
C C142 2 0.9614 0.0024 0.3624 1.0
C C143 2 0.9705 0.2528 0.6436 1.0
C C144 2 0.9958 0.3859 0.3636 1.0
C C145 2 0.9984 0.3860 0.0932 1.0
N N146 2 0.3014 0.3623 0.0839 1.0
N N147 2 0.3223 0.1081 0.2547 1.0
N N148 2 0.3744 0.3621 0.2989 1.0
N N149 2 0.3950 0.1139 0.1083 1.0
N N150 2 0.5159 0.3904 0.1303 1.0
N N151 2 0.5308 0.1297 0.4160 1.0
N N152 2 0.5865 0.3907 0.3410 1.0
N N153 2 0.6085 0.1342 0.2721 1.0
O O154 2 0.3423 0.2377 0.1913 1.0
O O155 2 0.4907 0.2527 0.1570 1.0
O O156 2 0.5276 0.2549 0.3366 1.0
]
|
[0.306,0.237,0.283,0.178,0.517,0.233,0.211,0.207,0.647,0.603,0.299,0.221,0.325,0.428,0.216,0.582,0.172,0.333,0.21,0.531,1.0,0.315,0.275,0.254,0.161,0.159,0.157,0.131,0.129,0.116,0.111,0.11,0.109,0.108,0.103,0.103,0.098,0.097,0.096,0.095]
|
COD
|
2230070
|
C60H70N2O4Si8
|
data_[Si8H70.0C60N2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7310]
_cell_length_b [11.0210]
_cell_length_c [13.8590]
_cell_angle_alpha [88.3200]
_cell_angle_beta [76.1200]
_cell_angle_gamma [78.8600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si4H35C30NO2]
_chemical_formula_sum '[Si8 H70.0 C60 N2 O4]'
_cell_volume [1560.9626]
_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
[
Si Si0 2 0.2536 0.8706 0.0704 1.0
Si Si1 2 0.3537 0.8586 0.2653 1.0
Si Si2 2 0.4446 0.5812 0.3082 1.0
Si Si3 2 0.4921 0.6106 0.5220 1.0
H H4 2 0.0068 0.5301 0.2895 1.0
H H5 2 0.0172 0.7954 0.2092 0.523
H H6 2 0.0269 0.8016 0.5988 1.0
H H7 2 0.0331 0.9202 0.7328 1.0
H H8 2 0.0388 0.8382 0.1558 0.477
H H9 2 0.0530 0.3397 0.5333 1.0
H H10 2 0.0638 0.8060 0.0400 0.477
H H11 2 0.0658 0.8610 0.0127 0.523
H H12 2 0.0727 0.3266 0.2315 1.0
H H13 2 0.0805 0.1958 0.8669 0.523
H H14 2 0.0867 0.5369 0.8538 0.58
H H15 2 0.0918 0.4393 0.8480 0.42
H H16 2 0.0931 0.1330 0.5784 1.0
H H17 2 0.0998 0.0778 0.0937 0.477
H H18 2 0.1149 0.5148 0.0147 0.58
H H19 2 0.1204 0.4329 0.0107 0.42
H H20 2 0.1276 0.7090 0.1111 0.477
H H21 2 0.1435 0.9209 0.3658 1.0
H H22 2 0.1604 0.6386 0.3188 1.0
H H23 2 0.1811 0.0851 0.1130 0.523
H H24 2 0.1995 0.0389 0.3175 1.0
H H25 2 0.2151 0.0672 0.9947 0.523
H H26 2 0.2164 0.6758 0.5088 1.0
H H27 2 0.2255 0.4461 0.4912 1.0
H H28 2 0.2301 0.9137 0.7768 1.0
H H29 2 0.2415 0.1916 0.0029 0.477
H H30 2 0.2471 0.9737 0.4105 1.0
H H31 2 0.2636 0.5085 0.7198 0.58
H H32 2 0.2753 0.4247 0.7144 0.42
H H33 2 0.2910 0.2322 0.2002 1.0
H H34 2 0.3035 0.0334 0.5756 1.0
H H35 2 0.3237 0.4286 0.0384 1.0
H H36 2 0.3302 0.0613 0.0509 0.523
H H37 2 0.3402 0.8151 0.9016 1.0
H H38 2 0.3555 0.0657 0.9794 0.477
H H39 2 0.3830 0.7025 0.9697 1.0
H H40 2 0.4218 0.7906 0.6861 1.0
H H41 2 0.4305 0.1297 0.8152 1.0
H H42 2 0.4461 0.3409 0.2266 1.0
H H43 2 0.4565 0.8174 0.9549 1.0
H H44 2 0.4700 0.0600 0.7094 1.0
H H45 2 0.4767 0.1374 0.5305 1.0
H H46 2 0.4803 0.0058 0.1985 1.0
H H47 2 0.4963 0.5769 0.0947 1.0
C C48 2 0.0010 0.8122 0.1453 0.523
C C49 2 0.0907 0.8463 0.0740 0.523
C C50 2 0.0964 0.4913 0.2774 1.0
C C51 2 0.1027 0.7970 0.0976 0.477
C C52 2 0.1073 0.7988 0.6170 1.0
C C53 2 0.1108 0.8692 0.6962 1.0
C C54 2 0.1356 0.3712 0.2427 1.0
C C55 2 0.1393 0.2987 0.5336 1.0
C C56 2 0.1633 0.1765 0.5595 1.0
C C57 2 0.1721 0.5115 0.8643 0.58
C C58 2 0.1758 0.4380 0.8596 0.42
C C59 2 0.1870 0.0410 0.0620 0.477
C C60 2 0.1879 0.4954 0.9595 0.58
C C61 2 0.1883 0.5556 0.2945 1.0
C C62 2 0.1918 0.4395 0.9563 0.42
C C63 2 0.2205 0.7236 0.5635 1.0
C C64 2 0.2206 0.9597 0.3495 1.0
C C65 2 0.2274 0.8653 0.7220 1.0
C C66 2 0.2425 0.3613 0.5080 1.0
C C67 2 0.2438 0.0414 0.0555 0.523
C C68 2 0.2644 0.3153 0.2242 1.0
C C69 2 0.2690 0.1050 0.0102 0.477
C C70 2 0.2771 0.4915 0.7845 0.58
C C71 2 0.2841 0.4348 0.7802 0.42
C C72 2 0.2874 0.1180 0.5581 1.0
C C73 2 0.3121 0.4505 0.9739 1.0
C C74 2 0.3206 0.5015 0.2770 1.0
C C75 2 0.3401 0.7168 0.5883 1.0
C C76 2 0.3415 0.7910 0.6683 1.0
C C77 2 0.3566 0.3802 0.2406 1.0
C C78 2 0.3698 0.3036 0.5063 1.0
C C79 2 0.3722 0.7923 0.9614 1.0
C C80 2 0.3905 0.1801 0.5315 1.0
C C81 2 0.4060 0.4459 0.7953 1.0
C C82 2 0.4185 0.4379 0.8935 1.0
C C83 2 0.4996 0.0735 0.7692 1.0
N N84 2 0.4736 0.5313 0.4205 1.0
O O85 2 0.3102 0.8299 0.1668 1.0
O O86 2 0.3845 0.7295 0.3221 1.0
]
|
[0.242,0.223,0.252,0.287,0.237,0.283,0.222,0.26,0.398,0.294,0.251,0.218,0.451,0.269,0.173,0.189,0.197,0.297,0.345,0.518,1.0,0.75,0.572,0.542,0.533,0.47,0.462,0.387,0.339,0.317,0.313,0.278,0.251,0.242,0.241,0.231,0.217,0.214,0.212,0.207]
|
COD
|
2241540
|
C16H14N4O3S
|
data_[H56C64S4N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6343]
_cell_length_b [26.2356]
_cell_length_c [8.7441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16SN4O3]
_chemical_formula_sum '[H56 C64 S4 N16 O12]'
_cell_volume [1502.5422]
_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 0.0495 0.2437 0.0885 1.0
H H1 4 0.0993 0.0115 0.7989 1.0
H H2 4 0.1493 0.1514 0.2610 1.0
H H3 4 0.1633 0.2048 0.0271 1.0
H H4 4 0.1653 0.0642 0.3151 1.0
H H5 4 0.1858 0.1794 0.7332 1.0
H H6 4 0.1986 0.0335 0.5798 1.0
H H7 4 0.2040 0.7322 0.8080 1.0
H H8 4 0.2934 0.2439 0.1864 1.0
H H9 4 0.3001 0.6475 0.4292 1.0
H H10 4 0.3099 0.5868 0.1185 1.0
H H11 4 0.3398 0.0139 0.8711 1.0
H H12 4 0.3418 0.7394 0.4945 1.0
H H13 4 0.4476 0.7293 0.9064 1.0
C C14 4 0.1601 0.1392 0.3679 1.0
C C15 4 0.1650 0.1736 0.4916 1.0
C C16 4 0.1663 0.2392 0.0721 1.0
C C17 4 0.1707 0.0874 0.4006 1.0
C C18 4 0.1822 0.1561 0.6486 1.0
C C19 4 0.1893 0.0691 0.5572 1.0
C C20 4 0.1941 0.1033 0.6806 1.0
C C21 4 0.2128 0.0856 0.8504 1.0
C C22 4 0.2291 0.0285 0.8849 1.0
C C23 4 0.2873 0.5474 0.6203 1.0
C C24 4 0.2936 0.5705 0.7676 1.0
C C25 4 0.2990 0.6277 0.5197 1.0
C C26 4 0.3044 0.6235 0.7754 1.0
C C27 4 0.3059 0.5894 0.0084 1.0
C C28 4 0.3295 0.6835 0.0206 1.0
C C29 4 0.3308 0.7305 0.9240 1.0
S S30 4 0.2834 0.0190 0.1092 1.0
N N31 4 0.2909 0.5767 0.4964 1.0
N N32 4 0.2930 0.5500 0.9142 1.0
N N33 4 0.3057 0.6541 0.6538 1.0
N N34 4 0.3132 0.6359 0.9348 1.0
O O35 4 0.1556 0.2241 0.4470 1.0
O O36 4 0.2124 0.1151 0.9576 1.0
O O37 4 0.3392 0.6832 0.1619 1.0
]
|
[0.291,0.271,0.305,0.281,0.075,0.401,0.56,0.55,0.266,0.263,0.391,0.312,0.929,0.848,0.539,0.886,0.932,0.168,0.489,0.723,1.0,0.369,0.188,0.156,0.149,0.131,0.101,0.079,0.071,0.063,0.055,0.048,0.045,0.045,0.043,0.041,0.041,0.038,0.036,0.035]
|
COD
|
2013339
|
C16H12N2S4
|
data_[H48C64S16N8]
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 [11.5130]
_cell_length_b [10.7110]
_cell_length_c [14.0314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8S2N]
_chemical_formula_sum '[H48 C64 S16 N8]'
_cell_volume [1575.7104]
_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 0.0735 0.1485 0.1215 1.0
H H1 4 0.1433 0.6324 0.4731 1.0
H H2 4 0.1923 0.2132 0.5711 1.0
H H3 4 0.2378 0.5216 0.7166 1.0
H H4 4 0.2489 0.7451 0.1187 1.0
H H5 4 0.2575 0.1179 0.9539 1.0
H H6 4 0.2681 0.0057 0.8862 1.0
H H7 4 0.2824 0.2420 0.3373 1.0
H H8 4 0.2898 0.1468 0.7673 1.0
H H9 4 0.3184 0.0004 0.6189 1.0
H H10 4 0.3497 0.1102 0.1550 1.0
H H11 4 0.4310 0.6216 0.2635 1.0
C C12 4 0.0334 0.1983 0.0627 1.0
C C13 4 0.0416 0.1465 0.4448 1.0
C C14 4 0.0512 0.5112 0.2080 1.0
C C15 4 0.0910 0.6543 0.1127 1.0
C C16 4 0.0974 0.6890 0.4942 1.0
C C17 4 0.1046 0.2195 0.5331 1.0
C C18 4 0.1609 0.7383 0.0814 1.0
C C19 4 0.2390 0.0911 0.8831 1.0
C C20 4 0.3101 0.1722 0.8388 1.0
C C21 4 0.3263 0.5178 0.7495 1.0
C C22 4 0.3935 0.0607 0.2133 1.0
C C23 4 0.3939 0.5913 0.8364 1.0
C C24 4 0.4069 0.0053 0.6515 1.0
C C25 4 0.4723 0.0857 0.6138 1.0
C C26 4 0.4744 0.5674 0.2378 1.0
C C27 4 0.4962 0.7274 0.9872 1.0
S S28 4 0.0676 0.0967 0.8056 1.0
S S29 4 0.1037 0.0381 0.3868 1.0
S S30 4 0.3382 0.6981 0.9002 1.0
S S31 4 0.4821 0.1636 0.9145 1.0
N N32 4 0.1420 0.5755 0.1995 1.0
N N33 4 0.4165 0.1653 0.5279 1.0
]
|
[0.303,0.263,0.288,0.24,0.551,0.336,0.601,0.622,0.234,0.336,0.448,0.373,0.657,0.655,0.568,0.609,0.612,0.951,0.401,0.525,1.0,0.639,0.538,0.404,0.267,0.253,0.202,0.194,0.186,0.167,0.152,0.15,0.14,0.137,0.134,0.134,0.123,0.109,0.109,0.108]
|
COD
|
2020651
|
C14H13N3O3S
|
data_[H52C56S4N12O12]
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 [5.6629]
_cell_length_b [15.6864]
_cell_length_c [15.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14S(NO)3]
_chemical_formula_sum '[H52 C56 S4 N12 O12]'
_cell_volume [1355.3416]
_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 0.0048 0.5064 0.5998 1.0
H H1 4 0.0762 0.0795 0.5223 1.0
H H2 4 0.1097 0.5945 0.1430 1.0
H H3 4 0.1174 0.1365 0.6506 1.0
H H4 4 0.1337 0.6721 0.7539 1.0
H H5 4 0.2216 0.7215 0.4947 1.0
H H6 4 0.2704 0.7333 0.1659 1.0
H H7 4 0.2950 0.0093 0.8190 1.0
H H8 4 0.3094 0.0441 0.4960 1.0
H H9 4 0.3124 0.0439 0.5964 1.0
H H10 4 0.3273 0.1460 0.2017 1.0
H H11 4 0.3442 0.7099 0.4174 1.0
H H12 4 0.3856 0.6212 0.6265 1.0
C C13 4 0.0544 0.6336 0.1784 1.0
C C14 4 0.0684 0.7283 0.7452 1.0
C C15 4 0.1089 0.2465 0.2144 1.0
C C16 4 0.1246 0.1105 0.2821 1.0
C C17 4 0.1307 0.0449 0.9119 1.0
C C18 4 0.1493 0.7155 0.1925 1.0
C C19 4 0.1767 0.1934 0.6551 1.0
C C20 4 0.2070 0.1644 0.2284 1.0
C C21 4 0.2569 0.0749 0.5407 1.0
C C22 4 0.2993 0.0465 0.8663 1.0
C C23 4 0.3800 0.7234 0.4804 1.0
C C24 4 0.4513 0.1559 0.9672 1.0
C C25 4 0.4827 0.6864 0.9961 1.0
C C26 4 0.4834 0.1108 0.8980 1.0
S S27 4 0.1925 0.1206 0.9928 1.0
N N28 4 0.2314 0.0248 0.2980 1.0
N N29 4 0.3160 0.2177 0.6093 1.0
N N30 4 0.3652 0.1600 0.5519 1.0
O O31 4 0.1632 0.5230 0.8475 1.0
O O32 4 0.3854 0.0039 0.2615 1.0
O O33 4 0.4316 0.6388 0.0487 1.0
]
|
[0.607,0.408,0.261,0.231,0.382,0.441,0.486,0.634,0.524,0.246,0.361,0.529,0.948,0.472,0.199,0.505,0.545,0.534,0.283,0.902,1.0,0.657,0.632,0.577,0.559,0.505,0.475,0.443,0.386,0.384,0.361,0.359,0.355,0.353,0.35,0.349,0.346,0.341,0.341,0.341]
|
COD
|
2217431
|
C16H17ClF3NO
|
data_[H68C64N4Cl4O4F12]
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 [9.4000]
_cell_length_b [12.4820]
_cell_length_c [16.2010]
_cell_angle_alpha [70.9100]
_cell_angle_beta [88.9210]
_cell_angle_gamma [72.5170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C16NClOF3]
_chemical_formula_sum '[H68 C64 N4 Cl4 O4 F12]'
_cell_volume [1706.6951]
_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 0.0142 0.8673 0.2249 1.0
H H1 2 0.0188 0.6959 0.2005 1.0
H H2 2 0.0352 0.9018 0.9136 1.0
H H3 2 0.0407 0.3846 0.4771 1.0
H H4 2 0.0455 0.2090 0.5842 1.0
H H5 2 0.0622 0.8486 0.6311 1.0
H H6 2 0.1212 0.8201 0.0052 1.0
H H7 2 0.1288 0.2881 0.2878 1.0
H H8 2 0.1334 0.0003 0.4377 1.0
H H9 2 0.1348 0.7706 0.9271 1.0
H H10 2 0.1560 0.5224 0.3919 1.0
H H11 2 0.1624 0.5414 0.1282 1.0
H H12 2 0.1829 0.0320 0.6898 1.0
H H13 2 0.1832 0.0430 0.9346 1.0
H H14 2 0.2146 0.0438 0.4981 1.0
H H15 2 0.2224 0.4684 0.2264 1.0
H H16 2 0.2412 0.8608 0.7933 1.0
H H17 2 0.2562 0.5491 0.4540 1.0
H H18 2 0.2669 0.1402 0.2357 1.0
H H19 2 0.2895 0.9436 0.0142 1.0
H H20 2 0.3074 0.9467 0.4596 1.0
H H21 2 0.3169 0.9723 0.2123 1.0
H H22 2 0.3309 0.4762 0.3935 1.0
H H23 2 0.3353 0.4895 0.1550 1.0
H H24 2 0.3566 0.0025 0.9281 1.0
H H25 2 0.3753 0.1820 0.4233 1.0
H H26 2 0.3870 0.7123 0.9147 1.0
H H27 2 0.3922 0.2046 0.3231 1.0
H H28 2 0.4317 0.1399 0.0867 1.0
H H29 2 0.4535 0.7889 0.2034 1.0
H H30 2 0.4547 0.6178 0.1798 1.0
H H31 2 0.4633 0.3308 0.5469 1.0
H H32 2 0.4699 0.0780 0.3919 1.0
H H33 2 0.4731 0.1556 0.6538 1.0
C C34 2 0.0418 0.7782 0.6611 1.0
C C35 2 0.1043 0.8171 0.2161 1.0
C C36 2 0.1077 0.7139 0.2014 1.0
C C37 2 0.1102 0.2114 0.3143 1.0
C C38 2 0.1253 0.8399 0.9429 1.0
C C39 2 0.1285 0.3385 0.5130 1.0
C C40 2 0.1306 0.2333 0.5776 1.0
C C41 2 0.1462 0.0191 0.2699 1.0
C C42 2 0.1515 0.6795 0.6771 1.0
C C43 2 0.2008 0.1143 0.2801 1.0
C C44 2 0.2028 0.2990 0.9960 1.0
C C45 2 0.2230 0.0174 0.4483 1.0
C C46 2 0.2343 0.8461 0.2177 1.0
C C47 2 0.2367 0.6370 0.1882 1.0
C C48 2 0.2395 0.5239 0.1731 1.0
C C49 2 0.2440 0.1123 0.3701 1.0
C C50 2 0.2484 0.4916 0.4283 1.0
C C51 2 0.2518 0.3772 0.5000 1.0
C C52 2 0.2592 0.1642 0.6323 1.0
C C53 2 0.2592 0.8832 0.9160 1.0
C C54 2 0.2734 0.9764 0.9514 1.0
C C55 2 0.3029 0.6758 0.6514 1.0
C C56 2 0.3031 0.8882 0.8247 1.0
C C57 2 0.3486 0.3045 0.0186 1.0
C C58 2 0.3514 0.9896 0.7677 1.0
C C59 2 0.3647 0.7705 0.2034 1.0
C C60 2 0.3650 0.6679 0.1891 1.0
C C61 2 0.3780 0.3067 0.5542 1.0
C C62 2 0.3832 0.1475 0.3778 1.0
C C63 2 0.3843 0.2017 0.6188 1.0
C C64 2 0.3983 0.7911 0.9041 1.0
C C65 2 0.4532 0.2118 0.0676 1.0
N N66 2 0.2409 0.9498 0.2314 1.0
N N67 2 0.2560 0.0571 0.6969 1.0
Cl Cl68 2 0.1340 0.5420 0.7274 1.0
Cl Cl69 2 0.3682 0.4431 0.9738 1.0
O O70 2 0.0286 0.0029 0.2969 1.0
O O71 2 0.4629 0.0115 0.7852 1.0
F F72 2 0.0900 0.3922 0.9831 0.5
F F73 2 0.0927 0.3622 0.0411 0.5
F F74 2 0.1402 0.3496 0.9197 0.5
F F75 2 0.1758 0.2009 0.0470 0.5
F F76 2 0.1958 0.1873 0.0126 0.5
F F77 2 0.2079 0.3010 0.9048 0.5
F F78 2 0.3120 0.7716 0.5891 0.5
F F79 2 0.3243 0.7790 0.6310 0.5
F F80 2 0.3304 0.6367 0.5804 0.5
F F81 2 0.3672 0.5822 0.6257 0.5
F F82 2 0.4006 0.6447 0.7274 0.5
F F83 2 0.4122 0.5960 0.7020 0.5
]
|
[0.187,0.23,0.189,0.221,0.179,0.233,0.244,0.179,0.428,0.295,0.291,0.302,0.257,0.222,0.301,0.325,0.232,0.282,0.427,0.225,1.0,0.93,0.879,0.796,0.757,0.744,0.724,0.668,0.644,0.622,0.622,0.598,0.589,0.517,0.458,0.437,0.426,0.42,0.419,0.402]
|
COD
|
2105916
|
C6H12Br2PtS3
|
data_[H48Pt4C24S12Br8]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8725]
_cell_length_b [11.0020]
_cell_length_c [11.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12PtC6S3Br2]
_chemical_formula_sum '[H48 Pt4 C24 S12 Br8]'
_cell_volume [896.7494]
_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 0.0199 0.9577 0.7151 1.0
H H1 4 0.0610 0.5990 0.5937 1.0
H H2 4 0.0876 0.4080 0.5006 1.0
H H3 4 0.0976 0.9418 0.0703 1.0
H H4 4 0.0987 0.2566 0.4190 1.0
H H5 4 0.1136 0.6103 0.4659 1.0
H H6 4 0.1210 0.6658 0.9507 1.0
H H7 4 0.1445 0.6311 0.0775 1.0
H H8 4 0.1526 0.7788 0.6718 1.0
H H9 4 0.1631 0.1401 0.1914 1.0
H H10 4 0.1789 0.0314 0.6491 1.0
H H11 4 0.1851 0.2095 0.5324 1.0
Pt Pt12 4 0.0919 0.8750 0.3797 1.0
C C13 4 0.0109 0.5877 0.5180 1.0
C C14 4 0.0331 0.9536 0.9980 1.0
C C15 4 0.0606 0.6216 0.0120 1.0
C C16 4 0.0979 0.9593 0.6470 1.0
C C17 4 0.1286 0.1836 0.4610 1.0
C C18 4 0.2254 0.8474 0.6425 1.0
S S19 4 0.0608 0.4654 0.9755 1.0
S S20 4 0.1880 0.8971 0.8857 1.0
S S21 4 0.1883 0.1898 0.0018 1.0
Br Br22 4 0.1695 0.4356 0.2514 1.0
Br Br23 4 0.2310 0.2488 0.7424 1.0
]
|
[0.604,0.911,0.928,0.928,0.58,0.757,0.407,0.825,0.809,0.89,0.825,0.86,0.86,0.793,0.968,0.731,0.89,0.89,0.475,0.968,1.0,0.843,0.809,0.768,0.743,0.729,0.72,0.714,0.686,0.67,0.656,0.648,0.641,0.64,0.626,0.626,0.622,0.601,0.593,0.586]
|
COD
|
2230125
|
C16H37NO4S
|
data_[H74C32S2N2O8]
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/m]
_cell_length_a [5.4260]
_cell_length_b [7.4981]
_cell_length_c [24.3760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H37C16SNO4]
_chemical_formula_sum '[H74 C32 S2 N2 O8]'
_cell_volume [989.8195]
_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 4 0.0241 0.1463 0.5228 1.0
H H1 4 0.0359 0.6458 0.7735 1.0
H H2 4 0.0882 0.1463 0.6973 1.0
H H3 4 0.0988 0.6456 0.9473 1.0
H H4 4 0.1449 0.6464 0.3816 1.0
H H5 4 0.1521 0.1455 0.1327 1.0
H H6 4 0.1941 0.1462 0.4277 1.0
H H7 4 0.2218 0.6461 0.6810 1.0
H H8 4 0.2565 0.1464 0.6018 1.0
H H9 4 0.2715 0.6457 0.8563 1.0
H H10 4 0.2832 0.1455 0.8490 1.0
H H11 4 0.3113 0.1531 0.0381 1.0
H H12 4 0.3134 0.6455 0.2843 1.0
H H13 4 0.3682 0.1462 0.3325 1.0
H H14 4 0.4005 0.6463 0.5873 1.0
H H15 4 0.4269 0.1463 0.5072 1.0
H H16 4 0.4542 0.6459 0.7626 1.0
H H17 2 0.1514 0.7500 0.2395 1.0
H H18 2 0.1749 0.2500 0.9944 1.0
H H19 2 0.3621 0.2500 0.7972 1.0
C C20 2 0.0002 0.7500 0.9374 1.0
C C21 2 0.0117 0.7500 0.3127 1.0
C C22 2 0.0447 0.7500 0.3718 1.0
C C23 2 0.0542 0.2500 0.1226 1.0
C C24 2 0.1238 0.2500 0.5329 1.0
C C25 2 0.1337 0.7500 0.7841 1.0
C C26 2 0.1563 0.2500 0.5919 1.0
C C27 2 0.1742 0.7500 0.8455 1.0
C C28 2 0.2143 0.7500 0.2772 1.0
C C29 2 0.2936 0.2500 0.4378 1.0
C C30 2 0.3207 0.7500 0.6913 1.0
C C31 2 0.3271 0.2500 0.4972 1.0
C C32 2 0.3567 0.7500 0.7519 1.0
C C33 2 0.3656 0.2500 0.8367 1.0
C C34 2 0.4670 0.2500 0.3429 1.0
C C35 2 0.5000 0.2500 0.4025 1.0
S S36 2 0.3365 0.7500 0.0772 1.0
N N37 2 0.2215 0.2500 0.0300 1.0
O O38 4 0.4507 0.5923 0.0573 1.0
O O39 2 0.0747 0.7500 0.0711 1.0
O O40 2 0.3834 0.7500 0.1414 1.0
]
|
[0.263,0.243,0.432,0.236,0.539,0.225,0.212,0.251,0.455,0.451,0.23,0.235,0.602,0.179,0.34,0.395,0.475,0.453,0.588,0.226,1.0,0.43,0.124,0.091,0.082,0.074,0.074,0.073,0.067,0.06,0.058,0.058,0.053,0.047,0.044,0.043,0.042,0.042,0.039,0.039]
|
COD
|
2013295
|
C10H38B11NS
|
data_[B44H152C40S4N4]
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
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 [10.5939]
_cell_length_b [11.7359]
_cell_length_c [16.9528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B11H38C10SN]
_chemical_formula_sum '[B44 H152 C40 S4 N4]'
_cell_volume [2064.1845]
_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 0.0500 0.2206 0.6388 1.0
B B1 4 0.0651 0.1720 0.5345 1.0
B B2 4 0.1124 0.1406 0.1546 1.0
B B3 4 0.1351 0.2027 0.9886 1.0
B B4 4 0.1561 0.0870 0.0676 1.0
B B5 4 0.1806 0.1326 0.6223 1.0
B B6 4 0.2102 0.2454 0.6946 1.0
B B7 4 0.2305 0.1835 0.5349 1.0
B B8 4 0.2763 0.1381 0.1520 1.0
B B9 4 0.2880 0.1735 0.0514 1.0
B B10 4 0.3201 0.2218 0.6299 1.0
H H11 4 0.0014 0.7377 0.9364 1.0
H H12 4 0.0044 0.1049 0.5001 1.0
H H13 4 0.0127 0.0522 0.3495 1.0
H H14 4 0.0197 0.1748 0.3093 1.0
H H15 4 0.0251 0.6826 0.8305 1.0
H H16 4 0.0631 0.1414 0.0153 1.0
H H17 4 0.1283 0.1857 0.9245 1.0
H H18 4 0.1347 0.5048 0.3717 1.0
H H19 4 0.1496 0.1070 0.3455 1.0
H H20 4 0.1523 0.6062 0.3117 1.0
H H21 4 0.1524 0.5064 0.5486 1.0
H H22 4 0.1561 0.0235 0.7830 1.0
H H23 4 0.1911 0.0415 0.6424 1.0
H H24 4 0.2005 0.7051 0.6735 1.0
H H25 4 0.2179 0.7497 0.0539 1.0
H H26 4 0.2311 0.2251 0.7598 1.0
H H27 4 0.2341 0.6695 0.9266 1.0
H H28 4 0.2642 0.7194 0.7670 1.0
H H29 4 0.2668 0.1260 0.4927 1.0
H H30 4 0.2758 0.6236 0.0606 1.0
H H31 4 0.3072 0.7109 0.4436 1.0
H H32 4 0.3088 0.6175 0.7162 1.0
H H33 4 0.3457 0.0777 0.1895 1.0
H H34 4 0.3533 0.5870 0.5957 1.0
H H35 4 0.3584 0.6468 0.1974 1.0
H H36 4 0.3706 0.1396 0.0252 1.0
H H37 4 0.3742 0.1094 0.8619 1.0
H H38 4 0.3877 0.6727 0.9547 1.0
H H39 4 0.3957 0.0161 0.3903 1.0
H H40 4 0.3973 0.2074 0.3564 1.0
H H41 4 0.4152 0.1862 0.6518 1.0
H H42 4 0.4446 0.6228 0.5357 1.0
H H43 4 0.4486 0.1943 0.4512 1.0
H H44 4 0.4538 0.5068 0.3641 1.0
H H45 4 0.4545 0.5204 0.0685 1.0
H H46 4 0.4616 0.0870 0.7968 1.0
H H47 4 0.4648 0.7403 0.2319 1.0
H H48 4 0.4988 0.5342 0.1640 1.0
C C49 4 0.0597 0.0993 0.3173 1.0
C C50 4 0.1166 0.5298 0.3154 1.0
C C51 4 0.2801 0.6970 0.7142 1.0
C C52 4 0.2935 0.7035 0.0476 1.0
C C53 4 0.3068 0.7092 0.9605 1.0
C C54 4 0.3836 0.7273 0.1923 1.0
C C55 4 0.4321 0.6301 0.5918 1.0
C C56 4 0.4544 0.0751 0.8529 1.0
C C57 4 0.4697 0.1786 0.3979 1.0
C C58 4 0.4788 0.0511 0.3881 1.0
S S59 4 0.0541 0.0332 0.2216 1.0
N N60 4 0.4099 0.7448 0.1083 1.0
]
|
[0.216,0.208,0.186,0.254,0.237,0.16,0.274,0.41,0.411,0.219,0.206,0.354,0.352,0.551,0.676,0.334,0.781,0.715,0.193,0.605,1.0,0.988,0.807,0.695,0.633,0.581,0.524,0.507,0.489,0.473,0.469,0.435,0.381,0.376,0.322,0.318,0.318,0.315,0.312,0.296]
|
COD
|
2223503
|
C18H16N2O2
|
data_[H32C36N4O4]
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 [6.7825]
_cell_length_b [5.8694]
_cell_length_c [18.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9NO]
_chemical_formula_sum '[H32 C36 N4 O4]'
_cell_volume [738.0321]
_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 0.0528 0.6755 0.5693 1.0
H H1 4 0.1690 0.1764 0.6515 1.0
H H2 4 0.1779 0.7394 0.2492 1.0
H H3 4 0.2023 0.1525 0.8503 1.0
H H4 4 0.2471 0.5155 0.4148 1.0
H H5 4 0.3146 0.6457 0.0140 1.0
H H6 4 0.4645 0.2500 0.0982 1.0
H H7 4 0.4747 0.6487 0.1998 1.0
C C8 4 0.0314 0.6943 0.0417 1.0
C C9 4 0.1577 0.1050 0.4665 1.0
C C10 4 0.1878 0.5872 0.0082 1.0
C C11 4 0.2314 0.1857 0.1614 1.0
C C12 4 0.2368 0.6559 0.7187 1.0
C C13 4 0.2966 0.1147 0.8884 1.0
C C14 4 0.4098 0.1432 0.1291 1.0
C C15 4 0.4155 0.7123 0.6891 1.0
C C16 4 0.4941 0.0600 0.8569 1.0
N N17 4 0.1437 0.0413 0.2058 1.0
O O18 4 0.3235 0.1963 0.4357 1.0
]
|
[0.272,0.218,0.311,0.229,0.356,0.527,0.516,0.442,0.505,0.199,0.617,0.26,0.181,0.338,0.222,0.564,0.597,0.601,0.713,0.476,1.0,0.446,0.291,0.22,0.192,0.134,0.124,0.118,0.108,0.086,0.085,0.083,0.083,0.08,0.074,0.071,0.065,0.061,0.055,0.052]
|
COD
|
4519456
|
C12H14I2N2
|
data_[H112C96I16N16]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.5615]
_cell_length_b [14.2021]
_cell_length_c [14.7328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H7C6IN]
_chemical_formula_sum '[H112 C96 I16 N16]'
_cell_volume [2837.5635]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0241 0.0973 0.1098 0.5
H H1 16 0.0243 0.1154 0.9003 0.5
H H2 16 0.0430 0.1987 0.8292 0.5
H H3 16 0.0432 0.1718 0.1894 0.5
H H4 16 0.0672 0.1451 0.1609 0.5
H H5 16 0.0673 0.1686 0.8549 0.5
H H6 16 0.1460 0.0661 0.7624 1.0
H H7 16 0.1463 0.2415 0.0627 1.0
H H8 16 0.1493 0.1397 0.4545 1.0
H H9 16 0.1497 0.0412 0.3564 1.0
C C10 16 0.0859 0.0443 0.7370 1.0
C C11 16 0.0861 0.2337 0.5401 1.0
C C12 16 0.0880 0.1635 0.4757 1.0
C C13 16 0.0883 0.4799 0.8329 1.0
C C14 8 0.0000 0.0543 0.3690 1.0
C C15 8 0.0000 0.1272 0.4415 1.0
C C16 8 0.0000 0.1457 0.8449 1.0
C C17 8 0.0000 0.1552 0.1385 1.0
I I18 8 0.1831 0.0000 0.0000 1.0
I I19 8 0.2500 0.2333 0.2500 1.0
N N20 8 0.0000 0.0766 0.7696 1.0
N N21 8 0.0000 0.2325 0.0712 1.0
]
|
[0.766,0.8,0.909,0.59,0.735,0.742,0.909,0.766,0.586,0.914,0.864,0.772,0.955,0.965,0.994,0.544,0.909,0.773,0.99,0.639,1.0,0.699,0.529,0.48,0.458,0.446,0.435,0.395,0.355,0.352,0.324,0.317,0.309,0.286,0.285,0.282,0.274,0.272,0.262,0.256]
|
COD
|
2243075
|
C14H15BrClNO4
|
data_[H60C56Br4N4Cl4O16]
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
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 [12.4682]
_cell_length_b [14.6397]
_cell_length_c [8.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14BrNClO4]
_chemical_formula_sum '[H60 C56 Br4 N4 Cl4 O16]'
_cell_volume [1524.1196]
_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 0.6182 0.5662 0.335
H H1 4 0.0138 0.6909 0.6497 0.665
H H2 4 0.0551 0.2083 0.6982 0.665
H H3 4 0.0859 0.0438 0.9406 0.335
H H4 4 0.0918 0.6388 0.8504 0.335
H H5 4 0.0945 0.0038 0.5184 0.665
H H6 4 0.1036 0.2043 0.7590 0.335
H H7 4 0.1126 0.5170 0.0181 0.335
H H8 4 0.1172 0.6469 0.9271 0.665
H H9 4 0.1206 0.0851 0.9392 0.665
H H10 4 0.1379 0.5838 0.7055 0.335
H H11 4 0.1551 0.1935 0.9320 0.335
H H12 4 0.1582 0.1873 0.9408 0.665
H H13 4 0.1606 0.6071 0.7667 0.665
H H14 4 0.2146 0.5240 0.9973 0.665
H H15 4 0.2215 0.5243 0.9271 0.335
H H16 4 0.2538 0.2324 0.6686 1.0
H H17 4 0.2862 0.0015 0.9712 1.0
H H18 4 0.3248 0.2129 0.8230 1.0
H H19 4 0.3297 0.7294 0.9983 1.0
H H20 4 0.3479 0.1155 0.5342 1.0
H H21 4 0.4221 0.1978 0.5824 1.0
H H22 4 0.4730 0.7482 0.1798 1.0
C C23 4 0.0374 0.1635 0.7790 0.665
C C24 4 0.0522 0.0901 0.8732 0.335
C C25 4 0.0955 0.5790 0.8010 0.335
C C26 4 0.1129 0.5954 0.8543 0.665
C C27 4 0.1332 0.1608 0.8356 0.335
C C28 4 0.1364 0.1371 0.8717 0.665
C C29 4 0.1450 0.5126 0.9140 0.335
C C30 4 0.1476 0.5115 0.9399 0.665
C C31 4 0.2934 0.1855 0.7271 1.0
C C32 4 0.2958 0.6369 0.4681 1.0
C C33 4 0.3230 0.5487 0.5131 1.0
C C34 4 0.3505 0.7122 0.5300 1.0
C C35 4 0.3807 0.1475 0.6244 1.0
C C36 4 0.4070 0.5382 0.6228 1.0
C C37 4 0.4360 0.7016 0.6387 1.0
C C38 4 0.4522 0.0433 0.1997 1.0
C C39 4 0.4566 0.5073 0.1861 1.0
C C40 4 0.4639 0.6135 0.6834 1.0
Br Br41 4 0.1789 0.6540 0.3222 1.0
N N42 4 0.4530 0.0853 0.7101 1.0
Cl Cl43 4 0.1226 0.0970 0.3295 0.335
Cl Cl44 4 0.1661 0.0843 0.3138 0.665
O O45 4 0.0068 0.0481 0.7390 0.335
O O46 4 0.2233 0.1140 0.7694 1.0
O O47 4 0.4021 0.5527 0.0945 1.0
O O48 4 0.4282 0.1228 0.1859 1.0
O O49 4 0.0082 0.5868 0.7944 0.665
]
|
[0.273,0.383,0.627,0.134,0.318,0.277,0.357,0.548,0.395,0.361,0.179,0.34,0.443,0.346,0.474,0.485,0.272,0.282,0.677,0.423,1.0,0.978,0.696,0.694,0.577,0.447,0.43,0.391,0.387,0.297,0.293,0.29,0.289,0.279,0.275,0.251,0.243,0.241,0.235,0.224]
|
COD
|
2241789
|
C17H16BrMnN2O6
|
data_[Mn4H64C68Br4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2401]
_cell_length_b [13.1783]
_cell_length_c [14.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH16C17Br(NO3)2]
_chemical_formula_sum '[Mn4 H64 C68 Br4 N8 O24]'
_cell_volume [1846.1197]
_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
[
Mn Mn0 4 0.3018 0.5281 0.1755 1.0
H H1 4 0.0341 0.1097 0.8923 1.0
H H2 4 0.0426 0.7161 0.6061 1.0
H H3 4 0.0539 0.5811 0.3805 1.0
H H4 4 0.0761 0.7020 0.3826 1.0
H H5 4 0.1280 0.2331 0.5706 1.0
H H6 4 0.1453 0.1225 0.3174 1.0
H H7 4 0.1453 0.5173 0.5871 1.0
H H8 4 0.2257 0.6098 0.6526 1.0
H H9 4 0.2386 0.5410 0.8548 1.0
H H10 4 0.2536 0.6949 0.5179 1.0
H H11 4 0.2648 0.5793 0.4839 1.0
H H12 4 0.2877 0.2428 0.8033 1.0
H H13 4 0.3014 0.1678 0.0436 1.0
H H14 4 0.3479 0.6754 0.9182 1.0
H H15 4 0.4722 0.6730 0.4603 1.0
H H16 4 0.4870 0.6997 0.6820 1.0
C C17 4 0.0264 0.6475 0.5767 1.0
C C18 4 0.0722 0.6418 0.4232 1.0
C C19 4 0.1518 0.0251 0.7001 1.0
C C20 4 0.1591 0.5917 0.5898 1.0
C C21 4 0.2003 0.5732 0.0595 1.0
C C22 4 0.2049 0.6294 0.5030 1.0
C C23 4 0.2394 0.1111 0.3252 1.0
C C24 4 0.2568 0.6416 0.2301 1.0
C C25 4 0.2941 0.0142 0.3464 1.0
C C26 4 0.2962 0.1849 0.5898 1.0
C C27 4 0.3226 0.1902 0.3158 1.0
C C28 4 0.3537 0.2279 0.0612 1.0
C C29 4 0.4305 0.5001 0.8551 1.0
C C30 4 0.4391 0.6798 0.9147 1.0
C C31 4 0.4598 0.1698 0.3251 1.0
C C32 4 0.4867 0.2311 0.0590 1.0
C C33 4 0.5000 0.0978 0.6164 1.0
Br Br34 4 0.4360 0.0341 0.8447 1.0
N N35 4 0.3678 0.0999 0.6192 1.0
N N36 4 0.4873 0.5763 0.1594 1.0
O O37 4 0.0331 0.1542 0.0275 1.0
O O38 4 0.0552 0.0501 0.7199 1.0
O O39 4 0.1308 0.6049 0.9878 1.0
O O40 4 0.1663 0.1806 0.5894 1.0
O O41 4 0.2151 0.7100 0.2625 1.0
O O42 4 0.4526 0.7430 0.1811 1.0
]
|
[0.278,0.15,0.479,0.457,0.465,0.299,0.1,0.341,0.366,0.207,0.333,0.471,0.317,0.248,0.516,0.394,0.754,0.157,0.369,0.406,1.0,0.638,0.619,0.605,0.603,0.596,0.513,0.502,0.495,0.487,0.471,0.471,0.454,0.452,0.443,0.428,0.424,0.408,0.402,0.383]
|
COD
|
2312319
|
C26H42ClN7O10
|
data_[H84C52N14Cl2O20]
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 [8.9480]
_cell_length_b [12.1900]
_cell_length_c [14.8810]
_cell_angle_alpha [83.8650]
_cell_angle_beta [75.6000]
_cell_angle_gamma [80.4540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H42C26N7ClO10]
_chemical_formula_sum '[H84 C52 N14 Cl2 O20]'
_cell_volume [1546.7330]
_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 0.0080 0.7900 0.3459 1.0
H H1 2 0.0100 0.7300 0.8960 0.166
H H2 2 0.0132 0.5960 0.0924 1.0
H H3 2 0.0240 0.5914 0.2664 1.0
H H4 2 0.0285 0.1887 0.4844 1.0
H H5 2 0.0420 0.9494 0.0090 1.0
H H6 2 0.0789 0.9911 0.8163 1.0
H H7 2 0.0859 0.1022 0.7480 1.0
H H8 2 0.0910 0.6590 0.8960 0.834
H H9 2 0.1000 0.6870 0.3613 1.0
H H10 2 0.1010 0.3342 0.3421 1.0
H H11 2 0.1060 0.8571 0.0513 1.0
H H12 2 0.1084 0.3243 0.8358 1.0
H H13 2 0.1200 0.6400 0.8870 0.166
H H14 2 0.1200 0.7406 0.9380 0.834
H H15 2 0.1476 0.4436 0.8505 1.0
H H16 2 0.1830 0.7663 0.1956 1.0
H H17 2 0.1899 0.1534 0.0664 1.0
H H18 2 0.2049 0.0325 0.1199 1.0
H H19 2 0.2092 0.6106 0.6837 1.0
H H20 2 0.2293 0.6865 0.5880 1.0
H H21 2 0.2340 0.8141 0.7568 1.0
H H22 2 0.2384 0.1037 0.8591 1.0
H H23 2 0.2510 0.4730 0.0010 0.391
H H24 2 0.2628 0.3678 0.2803 1.0
H H25 2 0.2810 0.8368 0.1500 1.0
H H26 2 0.2817 0.0476 0.0109 1.0
H H27 2 0.3005 0.2895 0.4184 1.0
H H28 2 0.3040 0.6466 0.9962 0.609
H H29 2 0.3187 0.9110 0.8818 1.0
H H30 2 0.3390 0.9091 0.3193 1.0
H H31 2 0.3402 0.8168 0.6526 1.0
H H32 2 0.3462 0.1067 0.7554 1.0
H H33 2 0.3620 0.4400 0.0450 0.391
H H34 2 0.3702 0.2684 0.0857 1.0
H H35 2 0.3799 0.6267 0.6231 1.0
H H36 2 0.3863 0.5654 0.2281 1.0
H H37 2 0.4109 0.7225 0.2812 1.0
H H38 2 0.4359 0.5830 0.0180 0.609
H H39 2 0.4506 0.7857 0.9282 1.0
H H40 2 0.4611 0.1662 0.5069 1.0
H H41 2 0.4633 0.2186 0.9889 1.0
H H42 2 0.4652 0.3841 0.8355 1.0
H H43 2 0.4765 0.5138 0.8356 1.0
H H44 2 0.4879 0.0833 0.3049 1.0
H H45 2 0.4946 0.8073 0.7646 1.0
C C46 2 0.0643 0.4019 0.8480 1.0
C C47 2 0.0736 0.4416 0.2282 1.0
C C48 2 0.0946 0.1225 0.4971 1.0
C C49 2 0.1482 0.0325 0.7667 1.0
C C50 2 0.1521 0.3968 0.3066 1.0
C C51 2 0.1718 0.0584 0.4246 1.0
C C52 2 0.1985 0.9988 0.5993 1.0
C C53 2 0.2016 0.5407 0.4984 1.0
C C54 2 0.2162 0.4499 0.4393 1.0
C C55 2 0.2578 0.0821 0.0703 1.0
C C56 2 0.2687 0.9592 0.4452 1.0
C C57 2 0.2736 0.6195 0.6204 1.0
C C58 2 0.2816 0.0604 0.8035 1.0
C C59 2 0.2954 0.3484 0.4564 1.0
C C60 2 0.3013 0.8591 0.7091 1.0
C C61 2 0.3624 0.4165 0.5891 1.0
C C62 2 0.3716 0.3298 0.5320 1.0
C C63 2 0.3829 0.9532 0.8289 1.0
C C64 2 0.4386 0.8796 0.7454 1.0
C C65 2 0.4415 0.3932 0.6625 1.0
C C66 2 0.4503 0.2095 0.0565 1.0
C C67 2 0.4527 0.7922 0.3897 1.0
C C68 2 0.4608 0.2248 0.5442 1.0
C C69 2 0.4662 0.7088 0.3291 1.0
C C70 2 0.4757 0.0219 0.1415 1.0
C C71 2 0.4992 0.5504 0.2027 1.0
N N72 2 0.0104 0.5478 0.2263 1.0
N N73 2 0.1076 0.0964 0.5853 1.0
N N74 2 0.2109 0.9651 0.6872 1.0
N N75 2 0.2775 0.5211 0.5698 1.0
N N76 2 0.2785 0.9310 0.5326 1.0
N N77 2 0.3522 0.8926 0.3770 1.0
N N78 2 0.4031 0.1013 0.0909 1.0
Cl Cl79 2 0.1473 0.0969 0.3131 1.0
O O80 2 0.0579 0.3699 0.1751 0.672
O O81 2 0.0575 0.8805 0.0099 1.0
O O82 2 0.0667 0.7260 0.3182 1.0
O O83 2 0.0950 0.7032 0.9088 0.166
O O84 2 0.1114 0.3898 0.1604 0.328
O O85 2 0.1257 0.6331 0.4838 1.0
O O86 2 0.1438 0.4810 0.3681 1.0
O O87 2 0.1642 0.6843 0.9093 0.834
O O88 2 0.2311 0.7874 0.1419 1.0
O O89 2 0.3341 0.4934 0.0086 0.391
O O90 2 0.3411 0.5872 0.0236 0.609
O O91 2 0.4239 0.4736 0.7229 1.0
O O92 2 0.4263 0.9314 0.1677 1.0
]
|
[0.263,0.295,0.271,0.596,0.255,0.472,0.272,0.305,0.331,0.473,0.351,0.359,0.628,0.333,0.446,0.327,0.454,0.49,0.282,0.509,1.0,0.983,0.896,0.839,0.791,0.567,0.552,0.522,0.501,0.451,0.407,0.402,0.393,0.39,0.369,0.362,0.354,0.349,0.346,0.344]
|
COD
|
2243822
|
C6H16BK
|
data_[K4B4H64C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4758]
_cell_length_b [7.6682]
_cell_length_c [14.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KB(H8C3)2]
_chemical_formula_sum '[K4 B4 H64 C24]'
_cell_volume [848.4811]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2230 0.8736 0.4293 1.0
B B1 4 0.2373 0.3873 0.0973 1.0
H H2 4 0.0368 0.3965 0.2029 1.0
H H3 4 0.0423 0.7048 0.6793 1.0
H H4 4 0.0425 0.5738 0.1465 1.0
H H5 4 0.0534 0.4208 0.5794 1.0
H H6 4 0.0670 0.8204 0.5906 1.0
H H7 4 0.0774 0.5393 0.4916 1.0
H H8 4 0.1320 0.3200 0.0467 1.0
H H9 4 0.1357 0.9883 0.7179 1.0
H H10 4 0.1422 0.6222 0.2953 1.0
H H11 4 0.1574 0.6243 0.9553 1.0
H H12 4 0.1650 0.2593 0.4538 1.0
H H13 4 0.1864 0.0357 0.1591 1.0
H H14 4 0.1986 0.3383 0.7259 1.0
H H15 4 0.2008 0.5172 0.7815 1.0
H H16 4 0.2019 0.7508 0.0383 1.0
H H17 4 0.2155 0.1496 0.2485 1.0
C C18 4 0.1179 0.4839 0.1757 1.0
C C19 4 0.1323 0.7630 0.6406 1.0
C C20 4 0.1433 0.4737 0.5386 1.0
C C21 4 0.2247 0.5704 0.2514 1.0
C C22 4 0.2249 0.9042 0.6966 1.0
C C23 4 0.2465 0.3262 0.4924 1.0
]
|
[0.264,0.425,0.425,0.328,0.298,0.298,0.298,0.297,0.185,0.401,0.401,0.781,0.597,0.144,0.68,0.488,0.644,0.238,0.644,0.423,1.0,0.467,0.46,0.43,0.317,0.285,0.279,0.215,0.213,0.205,0.203,0.179,0.149,0.138,0.131,0.124,0.121,0.12,0.119,0.114]
|
COD
|
2016213
|
C9H15N3O3
|
data_[H90C54N18O18]
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 [R-3]
_cell_length_a [12.8094]
_cell_length_b [12.8094]
_cell_length_c [10.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H5C3NO]
_chemical_formula_sum '[H90 C54 N18 O18]'
_cell_volume [1532.5846]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0137 0.6456 0.2375 1.0
H H1 18 0.0266 0.4060 0.3386 1.0
H H2 18 0.0339 0.9047 0.3508 1.0
H H3 18 0.0359 0.9050 0.8758 1.0
H H4 18 0.0563 0.8484 0.7519 1.0
C C5 18 0.0350 0.9077 0.7842 1.0
C C6 18 0.0359 0.9084 0.2595 1.0
C C7 18 0.0666 0.8145 0.2134 1.0
N N8 18 0.0077 0.7075 0.2684 1.0
O O9 18 0.0302 0.5279 0.7939 1.0
]
|
[0.316,0.737,0.435,0.874,0.404,0.386,0.947,0.654,0.706,0.816,0.496,0.501,0.878,0.706,0.474,0.643,0.934,0.547,0.316,0.746,1.0,0.938,0.876,0.718,0.678,0.577,0.519,0.513,0.467,0.405,0.334,0.321,0.316,0.297,0.292,0.29,0.277,0.26,0.245,0.157]
|
COD
|
2300477
|
C28H25ClN2OSn
|
data_[Sn8H200C224N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5742]
_cell_length_b [16.1161]
_cell_length_c [20.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH25C28N2ClO]
_chemical_formula_sum '[Sn8 H200 C224 N16 Cl8 O8]'
_cell_volume [4849.1522]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.2042 0.0991 0.1775 1.0
H H1 8 0.0050 0.4077 0.6118 1.0
H H2 8 0.0371 0.0601 0.2007 1.0
H H3 8 0.0387 0.1422 0.2020 1.0
H H4 8 0.0449 0.1123 0.4900 1.0
H H5 8 0.0718 0.4335 0.2914 1.0
H H6 8 0.0757 0.2287 0.7888 1.0
H H7 8 0.0762 0.4072 0.5272 1.0
H H8 8 0.0774 0.2290 0.5613 1.0
H H9 8 0.0905 0.3045 0.9769 1.0
H H10 8 0.0912 0.4033 0.7291 1.0
H H11 8 0.0923 0.4217 0.0449 1.0
H H12 8 0.0976 0.0176 0.0346 1.0
H H13 8 0.1011 0.1867 0.4102 1.0
H H14 8 0.1065 0.0164 0.4098 1.0
H H15 8 0.1309 0.1758 0.0300 1.0
H H16 8 0.1355 0.4102 0.1651 1.0
H H17 8 0.1597 0.2146 0.6787 1.0
H H18 8 0.1700 0.4267 0.4061 1.0
H H19 8 0.1770 0.2808 0.2179 1.0
H H20 8 0.1786 0.0992 0.3225 1.0
H H21 8 0.1824 0.3008 0.4668 1.0
H H22 8 0.1833 0.2202 0.8998 1.0
H H23 8 0.1999 0.0938 0.9606 1.0
H H24 8 0.2081 0.0833 0.7247 1.0
H H25 8 0.2347 0.4060 0.5603 1.0
C C26 8 0.0314 0.3122 0.2862 1.0
C C27 8 0.0331 0.1084 0.7855 1.0
C C28 8 0.0694 0.4061 0.6251 1.0
C C29 8 0.0789 0.3831 0.3167 1.0
C C30 8 0.0790 0.1067 0.5376 1.0
C C31 8 0.0841 0.1783 0.8141 1.0
C C32 8 0.0950 0.2377 0.3858 1.0
C C33 8 0.0978 0.1758 0.5799 1.0
C C34 8 0.1012 0.0339 0.8845 1.0
C C35 8 0.1078 0.2998 0.0258 1.0
C C36 8 0.1091 0.3692 0.0663 1.0
C C37 8 0.1098 0.0293 0.5643 1.0
C C38 8 0.1115 0.4063 0.5749 1.0
C C39 8 0.1208 0.4037 0.6951 1.0
C C40 8 0.1322 0.2235 0.0577 1.0
C C41 8 0.1348 0.3625 0.1376 1.0
C C42 8 0.1364 0.3793 0.3845 1.0
C C43 8 0.1442 0.3052 0.4201 1.0
C C44 8 0.1464 0.1672 0.6495 1.0
C C45 8 0.1471 0.1734 0.8798 1.0
C C46 8 0.1566 0.0994 0.9158 1.0
C C47 8 0.1585 0.0193 0.6343 1.0
C C48 8 0.1585 0.2150 0.1292 1.0
C C49 8 0.1594 0.2853 0.1689 1.0
C C50 8 0.1758 0.0890 0.6768 1.0
C C51 8 0.2055 0.4050 0.5945 1.0
C C52 8 0.2157 0.4018 0.7157 1.0
C C53 8 0.2429 0.0977 0.3355 1.0
N N54 8 0.0394 0.2401 0.3206 1.0
N N55 8 0.0408 0.0368 0.8208 1.0
Cl Cl56 8 0.1658 0.4015 0.8705 1.0
O O57 8 0.0721 0.1006 0.2067 1.0
]
|
[0.375,0.579,0.355,0.366,0.559,0.204,0.784,0.396,0.25,0.508,0.547,0.805,0.757,0.373,0.523,0.567,0.693,0.366,0.571,0.919,1.0,0.488,0.451,0.434,0.377,0.355,0.326,0.305,0.276,0.265,0.26,0.259,0.258,0.251,0.236,0.228,0.224,0.213,0.199,0.198]
|
COD
|
1548802
|
C18H20N2O6
|
data_[H40C36N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7936]
_cell_length_b [12.9828]
_cell_length_c [15.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9NO3]
_chemical_formula_sum '[H40 C36 N4 O12]'
_cell_volume [909.3767]
_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 0.0233 0.1982 0.7204 1.0
H H1 4 0.1752 0.5509 0.8678 1.0
H H2 4 0.2521 0.5623 0.2361 1.0
H H3 4 0.2529 0.5243 0.3343 1.0
H H4 4 0.2838 0.0730 0.5022 1.0
H H5 4 0.3449 0.0764 0.0335 1.0
H H6 4 0.3623 0.5203 0.0697 1.0
H H7 4 0.3737 0.1826 0.2819 1.0
H H8 4 0.4186 0.6273 0.8567 1.0
H H9 4 0.4631 0.0258 0.7831 1.0
C C10 4 0.0285 0.7360 0.9121 1.0
C C11 4 0.0765 0.1951 0.0341 1.0
C C12 4 0.0876 0.2427 0.6819 1.0
C C13 4 0.2837 0.1221 0.0717 1.0
C C14 4 0.2984 0.1850 0.2187 1.0
C C15 4 0.3351 0.5935 0.9008 1.0
C C16 4 0.3710 0.5370 0.2933 1.0
C C17 4 0.4013 0.1162 0.1652 1.0
C C18 4 0.4409 0.0289 0.5346 1.0
N N19 4 0.0286 0.6996 0.5659 1.0
O O20 4 0.0553 0.7142 0.1047 0.7
O O21 4 0.0622 0.6235 0.6110 0.7
O O22 4 0.2361 0.6686 0.9550 1.0
O O23 4 0.1332 0.1707 0.8942 0.3
O O24 4 0.3081 0.6876 0.5918 0.3
]
|
[0.262,0.256,0.151,0.264,0.318,0.253,0.417,0.134,0.22,0.292,0.309,0.268,0.41,0.216,0.219,0.297,0.515,0.154,0.333,0.238,1.0,0.583,0.52,0.488,0.386,0.344,0.318,0.303,0.271,0.27,0.249,0.231,0.198,0.188,0.169,0.162,0.158,0.152,0.152,0.149]
|
COD
|
2212021
|
C4H6KNdO11
|
data_[K8Nd8H48C32O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0850]
_cell_length_b [7.4913]
_cell_length_c [12.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNdH6C4O11]
_chemical_formula_sum '[K8 Nd8 H48 C32 O88]'
_cell_volume [2208.6451]
_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
[
K K0 8 0.0811 0.4998 0.3731 1.0
Nd Nd1 8 0.1373 0.0002 0.5139 1.0
H H2 8 0.0533 0.3958 0.1271 1.0
H H3 8 0.0548 0.4199 0.6239 1.0
H H4 8 0.1814 0.3567 0.1132 1.0
H H5 8 0.1846 0.4008 0.7221 1.0
H H6 8 0.1931 0.3501 0.0112 1.0
H H7 8 0.2077 0.4844 0.2994 1.0
C C8 8 0.0015 0.0977 0.5238 1.0
C C9 8 0.1122 0.0800 0.2579 1.0
C C10 8 0.1510 0.0883 0.7694 1.0
C C11 8 0.2297 0.3311 0.4895 1.0
O O12 8 0.0418 0.4907 0.1535 1.0
O O13 8 0.0450 0.1588 0.9542 1.0
O O14 8 0.0502 0.1728 0.5354 1.0
O O15 8 0.0968 0.1377 0.3388 1.0
O O16 8 0.0991 0.1413 0.1656 1.0
O O17 8 0.1605 0.1607 0.8570 1.0
O O18 8 0.1703 0.1413 0.6886 1.0
O O19 8 0.1761 0.3017 0.4878 1.0
O O20 8 0.1766 0.2968 0.0566 1.0
O O21 8 0.1910 0.4894 0.2359 1.0
O O22 8 0.2464 0.0266 0.5259 1.0
]
|
[0.613,0.173,0.347,0.471,0.31,0.431,0.995,0.602,0.458,0.564,0.212,0.458,0.316,0.695,0.532,0.742,0.571,0.431,0.633,0.5,1.0,0.937,0.931,0.78,0.699,0.668,0.619,0.547,0.534,0.529,0.521,0.505,0.455,0.448,0.446,0.446,0.429,0.414,0.407,0.406]
|
COD
|
2014518
|
C18H20N6O8SZn
|
data_[Zn2H40C36S2N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7120]
_cell_length_b [11.7710]
_cell_length_c [12.5230]
_cell_angle_alpha [85.2700]
_cell_angle_beta [75.3800]
_cell_angle_gamma [75.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH20C18S(N3O4)2]
_chemical_formula_sum '[Zn2 H40 C36 S2 N12 O16]'
_cell_volume [1066.2296]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.4387 0.2535 0.2299 1.0
H H1 2 0.0120 0.0549 0.5930 1.0
H H2 2 0.0819 0.1441 0.0555 1.0
H H3 2 0.0859 0.3703 0.6329 1.0
H H4 2 0.1020 0.8460 0.4190 1.0
H H5 2 0.1127 0.3140 0.2110 1.0
H H6 2 0.1211 0.0190 0.9177 1.0
H H7 2 0.1336 0.7311 0.2367 1.0
H H8 2 0.1445 0.5541 0.6220 1.0
H H9 2 0.1789 0.5835 0.1168 1.0
H H10 2 0.1887 0.2506 0.4845 1.0
H H11 2 0.2130 0.3250 0.1122 1.0
H H12 2 0.2288 0.1266 0.2930 1.0
H H13 2 0.2627 0.8915 0.1812 1.0
H H14 2 0.2793 0.0576 0.7406 1.0
H H15 2 0.2960 0.0150 0.4850 1.0
H H16 2 0.3359 0.6103 0.4552 1.0
H H17 2 0.3670 0.9090 0.4500 1.0
H H18 2 0.3731 0.2345 0.7065 1.0
H H19 2 0.3920 0.0627 0.2970 1.0
H H20 2 0.4224 0.9021 0.9954 1.0
C C21 2 0.1396 0.1637 0.9842 1.0
C C22 2 0.1559 0.3956 0.5675 1.0
C C23 2 0.1654 0.0868 0.9019 1.0
C C24 2 0.1922 0.5042 0.5624 1.0
C C25 2 0.2024 0.7364 0.1647 1.0
C C26 2 0.2202 0.3226 0.4785 1.0
C C27 2 0.2274 0.6489 0.0938 1.0
C C28 2 0.2561 0.1099 0.7970 1.0
C C29 2 0.2763 0.8326 0.1324 1.0
C C30 2 0.2801 0.2910 0.8630 1.0
C C31 2 0.3048 0.5381 0.4632 1.0
C C32 2 0.3129 0.2152 0.7774 1.0
C C33 2 0.3264 0.6601 0.9873 1.0
C C34 2 0.3449 0.3995 0.8426 1.0
C C35 2 0.3648 0.4609 0.3807 1.0
C C36 2 0.3655 0.5697 0.9048 1.0
C C37 2 0.3749 0.8367 0.0203 1.0
C C38 2 0.4868 0.4872 0.2713 1.0
S S39 2 0.1778 0.8154 0.6863 1.0
N N40 2 0.1926 0.2652 0.9679 1.0
N N41 2 0.2950 0.4746 0.9259 1.0
N N42 2 0.3277 0.3528 0.3827 1.0
N N43 2 0.4028 0.7540 0.9498 1.0
N N44 2 0.4509 0.4152 0.7403 1.0
N N45 2 0.4750 0.5912 0.8065 1.0
O O46 2 0.0003 0.1261 0.5924 1.0
O O47 2 0.0109 0.9109 0.7187 1.0
O O48 2 0.1375 0.7051 0.7390 1.0
O O49 2 0.1957 0.3441 0.1763 1.0
O O50 2 0.2287 0.8014 0.5637 1.0
O O51 2 0.3291 0.8442 0.7235 1.0
O O52 2 0.3363 0.1087 0.2578 1.0
O O53 2 0.3851 0.9751 0.4424 1.0
]
|
[0.315,0.282,0.483,0.258,0.288,0.343,0.386,0.651,0.368,0.566,0.117,0.276,0.444,0.565,0.235,0.609,0.493,0.172,0.12,0.466,1.0,0.26,0.251,0.241,0.208,0.203,0.178,0.151,0.148,0.135,0.132,0.126,0.12,0.117,0.117,0.114,0.112,0.111,0.111,0.107]
|
COD
|
2202956
|
C16H21MnO2
|
data_[Mn4H84C64O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1980]
_cell_length_b [19.4760]
_cell_length_c [13.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH21(C8O)2]
_chemical_formula_sum '[Mn4 H84 C64 O8]'
_cell_volume [1477.5039]
_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
[
Mn Mn0 4 0.1442 0.5354 0.7751 1.0
H H1 4 0.0027 0.6653 0.5833 1.0
H H2 4 0.0068 0.5858 0.1696 1.0
H H3 4 0.0419 0.7010 0.6946 1.0
H H4 4 0.1321 0.6336 0.4152 1.0
H H5 4 0.1577 0.7325 0.0672 0.687
H H6 4 0.1581 0.5590 0.4630 1.0
H H7 4 0.1657 0.7201 0.1050 0.313
H H8 4 0.2269 0.7011 0.8653 1.0
H H9 4 0.2655 0.2123 0.1712 0.687
H H10 4 0.2767 0.2128 0.5350 0.687
H H11 4 0.2816 0.5789 0.3848 1.0
H H12 4 0.2871 0.2087 0.5877 0.313
H H13 4 0.2881 0.7021 0.2550 0.687
H H14 4 0.2920 0.5868 0.6714 1.0
H H15 4 0.2928 0.7250 0.5627 0.313
H H16 4 0.3010 0.0291 0.1302 1.0
H H17 4 0.3336 0.6983 0.3113 0.313
H H18 4 0.3428 0.2145 0.7209 0.687
H H19 4 0.3751 0.7183 0.6006 0.687
H H20 4 0.3788 0.2467 0.0148 0.313
H H21 4 0.3963 0.6599 0.9675 1.0
H H22 4 0.3974 0.2203 0.7673 0.313
H H23 4 0.4010 0.0491 0.4453 1.0
H H24 4 0.4065 0.1722 0.1519 0.313
H H25 4 0.4075 0.5146 0.1792 1.0
H H26 4 0.4308 0.2051 0.3142 0.313
H H27 4 0.4420 0.6745 0.1952 0.687
H H28 4 0.4565 0.2275 0.0522 0.687
H H29 4 0.4855 0.5840 0.8551 1.0
C C30 4 0.0632 0.5654 0.8812 1.0
C C31 4 0.0700 0.0641 0.1961 1.0
C C32 4 0.1042 0.0704 0.3049 1.0
C C33 4 0.1215 0.6822 0.6512 1.0
C C34 4 0.1264 0.0640 0.8251 1.0
C C35 4 0.1447 0.5859 0.4004 1.0
C C36 4 0.2639 0.7392 0.6260 1.0
C C37 4 0.2751 0.6239 0.7116 1.0
C C38 4 0.2761 0.0388 0.1931 1.0
C C39 4 0.3323 0.0498 0.3693 1.0
C C40 4 0.3791 0.6788 0.8975 1.0
C C41 4 0.3914 0.2458 0.1911 0.687
C C42 4 0.3929 0.6221 0.8236 1.0
C C43 4 0.3955 0.7158 0.2220 0.687
C C44 4 0.4240 0.2319 0.5859 1.0
C C45 4 0.4391 0.0304 0.2997 1.0
C C46 4 0.4930 0.7122 0.3240 0.313
C C47 4 0.4993 0.7401 0.2153 0.313
O O48 4 0.0090 0.5821 0.9506 1.0
O O49 4 0.3072 0.0788 0.8919 1.0
]
|
[0.101,0.24,0.224,0.184,0.201,0.21,0.699,0.493,0.161,0.533,0.36,0.517,0.19,0.32,0.338,0.543,0.52,0.672,0.71,0.299,1.0,0.686,0.592,0.546,0.541,0.424,0.404,0.375,0.356,0.344,0.344,0.338,0.306,0.282,0.28,0.256,0.232,0.216,0.211,0.208]
|
COD
|
2022622
|
C29H39N5O22
|
data_[H156C116N20O88]
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 [Cc]
_cell_length_a [9.4539]
_cell_length_b [29.9892]
_cell_length_c [13.1934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H39C29N5O22]
_chemical_formula_sum '[H156 C116 N20 O88]'
_cell_volume [3587.3414]
_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 0.0000 0.2379 0.3860 1.0
H H1 4 0.0705 0.8384 0.5894 1.0
H H2 4 0.0712 0.4019 0.0943 1.0
H H3 4 0.0950 0.1184 0.8290 1.0
H H4 4 0.0980 0.3774 0.8760 1.0
H H5 4 0.1076 0.0128 0.3493 1.0
H H6 4 0.1111 0.4886 0.3626 1.0
H H7 4 0.1190 0.0172 0.1120 1.0
H H8 4 0.1210 0.4536 0.6090 1.0
H H9 4 0.1300 0.1972 0.8570 1.0
H H10 4 0.1410 0.4130 0.8030 1.0
H H11 4 0.1535 0.0982 0.6258 1.0
H H12 4 0.1600 0.3390 0.6336 1.0
H H13 4 0.1750 0.0737 0.8500 1.0
H H14 4 0.1780 0.1825 0.7540 1.0
H H15 4 0.1810 0.0938 0.0760 1.0
H H16 4 0.1850 0.4691 0.0980 1.0
H H17 4 0.2200 0.2640 0.3660 1.0
H H18 4 0.2460 0.2309 0.6200 1.0
H H19 4 0.3149 0.3715 0.3354 1.0
H H20 4 0.3196 0.1308 0.3488 1.0
H H21 4 0.3210 0.2014 0.2430 1.0
H H22 4 0.3270 0.2481 0.0950 1.0
H H23 4 0.3330 0.4374 0.0030 1.0
H H24 4 0.3500 0.6295 0.6050 1.0
H H25 4 0.3540 0.1510 0.1230 1.0
H H26 4 0.3608 0.0190 0.1089 1.0
H H27 4 0.3643 0.4560 0.6070 1.0
H H28 4 0.3680 0.0143 0.8720 1.0
H H29 4 0.3700 0.5154 0.3600 1.0
H H30 4 0.4046 0.3702 0.8801 1.0
H H31 4 0.4066 0.8711 0.3822 1.0
H H32 4 0.4270 0.1077 0.0900 1.0
H H33 4 0.4280 0.3252 0.1710 1.0
H H34 4 0.4290 0.0651 0.3440 1.0
H H35 4 0.4290 0.4368 0.3480 1.0
H H36 4 0.4300 0.4532 0.1050 1.0
H H37 4 0.4670 0.2064 0.6060 1.0
H H38 4 0.4830 0.2117 0.2520 1.0
C C39 4 0.1086 0.3144 0.3592 1.0
C C40 4 0.1090 0.0444 0.3532 1.0
C C41 4 0.1111 0.4569 0.3617 1.0
C C42 4 0.1119 0.3642 0.3595 1.0
C C43 4 0.1124 0.1369 0.3643 1.0
C C44 4 0.1131 0.1865 0.3657 1.0
C C45 4 0.2322 0.4337 0.3483 1.0
C C46 4 0.2329 0.0681 0.3479 1.0
C C47 4 0.2330 0.3872 0.3460 1.0
C C48 4 0.2350 0.1147 0.3530 1.0
C C49 4 0.2377 0.0823 0.6198 1.0
C C50 4 0.2395 0.0361 0.6194 1.0
C C51 4 0.2421 0.3547 0.6234 1.0
C C52 4 0.2427 0.4008 0.6209 1.0
C C53 4 0.2800 0.3133 0.0355 1.0
C C54 4 0.3617 0.0127 0.6098 1.0
C C55 4 0.3641 0.1547 0.6133 1.0
C C56 4 0.3643 0.1052 0.6113 1.0
C C57 4 0.3643 0.3318 0.6107 1.0
C C58 4 0.3644 0.4243 0.6076 1.0
C C59 4 0.3671 0.2823 0.6127 1.0
C C60 4 0.4854 0.4008 0.5953 1.0
C C61 4 0.4861 0.0360 0.6016 1.0
C C62 4 0.4863 0.4322 0.8646 1.0
C C63 4 0.4873 0.0823 0.6013 1.0
C C64 4 0.4875 0.3544 0.5972 1.0
C C65 4 0.4875 0.3859 0.8712 1.0
C C66 4 0.4891 0.8871 0.3733 1.0
C C67 4 0.4900 0.0667 0.8737 1.0
N N68 4 0.1410 0.2889 0.8860 1.0
N N69 4 0.1923 0.2535 0.9409 1.0
N N70 4 0.1933 0.3269 0.9425 1.0
N N71 4 0.2806 0.2680 0.0353 1.0
N N72 4 0.3520 0.3391 0.1159 1.0
O O73 4 0.0802 0.0868 0.8215 1.0
O O74 4 0.0805 0.4073 0.8484 1.0
O O75 4 0.1019 0.9253 0.5830 1.0
O O76 4 0.1046 0.4888 0.0934 1.0
O O77 4 0.1138 0.0149 0.6269 1.0
O O78 4 0.1163 0.1776 0.7974 1.0
O O79 4 0.1211 0.4228 0.6339 1.0
O O80 4 0.2196 0.2082 0.3529 1.0
O O81 4 0.2331 0.2958 0.3553 1.0
O O82 4 0.2417 0.2633 0.6126 1.0
O O83 4 0.2568 0.1759 0.6255 1.0
O O84 4 0.3356 0.4399 0.0769 1.0
O O85 4 0.3376 0.1233 0.0850 1.0
O O86 4 0.3506 0.4579 0.3371 1.0
O O87 4 0.3514 0.0440 0.3372 1.0
O O88 4 0.3609 0.4541 0.8697 1.0
O O89 4 0.3688 0.0452 0.8875 1.0
O O90 4 0.3880 0.2063 0.2024 1.0
O O91 4 0.4791 0.2610 0.6142 1.0
O O92 4 0.4818 0.1739 0.6014 1.0
O O93 4 0.4968 0.2941 0.8795 1.0
O O94 4 0.4992 0.7933 0.3633 1.0
]
|
[0.539,0.539,0.437,0.471,0.449,0.461,0.648,0.383,0.396,0.227,0.227,0.531,0.445,0.151,0.18,0.652,0.652,0.952,0.952,0.886,1.0,0.993,0.802,0.795,0.762,0.761,0.49,0.418,0.415,0.414,0.412,0.391,0.391,0.336,0.333,0.328,0.328,0.318,0.315,0.283]
|
COD
|
2211125
|
C13H12CuN2O6
|
data_[Cu4H48C52N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6639]
_cell_length_b [15.6920]
_cell_length_c [10.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C13(NO3)2]
_chemical_formula_sum '[Cu4 H48 C52 N8 O24]'
_cell_volume [1420.7849]
_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 0.3752 0.1609 0.7573 1.0
H H1 4 0.0268 0.0319 0.3028 1.0
H H2 4 0.0287 0.2209 0.1812 1.0
H H3 4 0.0484 0.7025 0.6360 1.0
H H4 4 0.0952 0.1281 0.4890 1.0
H H5 4 0.1809 0.5838 0.8143 1.0
H H6 4 0.1821 0.5041 0.4092 1.0
H H7 4 0.2170 0.1145 0.0561 1.0
H H8 4 0.2986 0.7163 0.1475 1.0
H H9 4 0.3325 0.2404 0.9958 1.0
H H10 4 0.3468 0.6165 0.4812 1.0
H H11 4 0.3937 0.6036 0.0165 1.0
H H12 4 0.4218 0.1189 0.2697 1.0
C C13 4 0.1040 0.2389 0.7177 1.0
C C14 4 0.1140 0.0239 0.3818 1.0
C C15 4 0.1556 0.0811 0.4943 1.0
C C16 4 0.2050 0.5453 0.8896 1.0
C C17 4 0.2108 0.7229 0.1642 1.0
C C18 4 0.2624 0.5016 0.4958 1.0
C C19 4 0.2836 0.0691 0.0828 1.0
C C20 4 0.3319 0.5570 0.0095 1.0
C C21 4 0.3620 0.5686 0.5392 1.0
C C22 4 0.3658 0.0023 0.6197 1.0
C C23 4 0.4051 0.0716 0.2102 1.0
C C24 4 0.4297 0.2435 0.5107 1.0
C C25 4 0.4986 0.5028 0.2524 1.0
N N26 4 0.2787 0.0712 0.6099 1.0
N N27 4 0.4794 0.5665 0.6619 1.0
O O28 4 0.0893 0.1855 0.8024 1.0
O O29 4 0.1380 0.7049 0.6228 1.0
O O30 4 0.1741 0.6646 0.2219 1.0
O O31 4 0.2132 0.2430 0.6769 1.0
O O32 4 0.4817 0.2355 0.9163 1.0
O O33 4 0.4992 0.2033 0.6207 1.0
]
|
[0.273,0.337,0.38,0.682,0.671,0.517,0.22,0.726,0.42,0.421,0.166,0.449,0.374,0.245,0.125,0.432,0.667,0.566,0.455,0.918,1.0,0.536,0.42,0.391,0.355,0.344,0.313,0.306,0.303,0.267,0.256,0.256,0.247,0.242,0.241,0.234,0.221,0.219,0.216,0.215]
|
COD
|
2019728
|
C19H39AlCl4N
|
data_[Al4H156C76N4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6887]
_cell_length_b [13.8505]
_cell_length_c [19.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH39C19NCl4]
_chemical_formula_sum '[Al4 H156 C76 N4 Cl16]'
_cell_volume [2592.8698]
_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
[
Al Al0 4 0.1932 0.6492 0.2351 1.0
H H1 4 0.0475 0.0499 0.9031 1.0
H H2 4 0.0575 0.1631 0.6933 1.0
H H3 4 0.0722 0.7380 0.9588 1.0
H H4 4 0.0810 0.1160 0.6271 1.0
H H5 4 0.0949 0.1295 0.1669 1.0
H H6 4 0.1042 0.7255 0.3920 1.0
H H7 4 0.1164 0.1554 0.5248 1.0
H H8 4 0.1306 0.1866 0.0670 1.0
H H9 4 0.1480 0.6096 0.5915 1.0
H H10 4 0.1552 0.1842 0.2469 1.0
H H11 4 0.1619 0.1110 0.4139 1.0
H H12 4 0.1655 0.5841 0.9566 1.0
H H13 4 0.1804 0.2289 0.9586 1.0
H H14 4 0.1908 0.6163 0.8869 1.0
H H15 4 0.1964 0.5604 0.4949 1.0
H H16 4 0.2037 0.5249 0.7412 1.0
H H17 4 0.2501 0.1380 0.7967 1.0
H H18 4 0.2546 0.0388 0.3167 1.0
H H19 4 0.2813 0.1371 0.5832 1.0
H H20 4 0.2823 0.1680 0.4039 1.0
H H21 4 0.2994 0.1937 0.1172 1.0
H H22 4 0.3242 0.1224 0.7003 1.0
H H23 4 0.3244 0.0767 0.1972 1.0
H H24 4 0.3263 0.0933 0.4729 1.0
H H25 4 0.3394 0.6961 0.0367 1.0
H H26 4 0.3451 0.2461 0.0172 1.0
H H27 4 0.3540 0.2294 0.8296 1.0
H H28 4 0.3649 0.7280 0.9669 1.0
H H29 4 0.3844 0.0379 0.9138 1.0
H H30 4 0.3908 0.1369 0.2753 1.0
H H31 4 0.3915 0.6017 0.8441 1.0
H H32 4 0.4065 0.6213 0.0014 1.0
H H33 4 0.4102 0.2211 0.7302 1.0
H H34 4 0.4404 0.5726 0.7824 1.0
H H35 4 0.4465 0.5281 0.5495 1.0
H H36 4 0.4474 0.6329 0.6428 1.0
H H37 4 0.4529 0.0417 0.8169 1.0
H H38 4 0.4841 0.1291 0.9540 1.0
H H39 4 0.4908 0.5093 0.8581 1.0
C C40 4 0.0274 0.0298 0.9426 1.0
C C41 4 0.0643 0.1778 0.6465 1.0
C C42 4 0.0782 0.7175 0.9128 1.0
C C43 4 0.0870 0.5647 0.5542 1.0
C C44 4 0.1155 0.5355 0.4970 1.0
C C45 4 0.1772 0.1661 0.2056 1.0
C C46 4 0.1906 0.6394 0.9338 1.0
C C47 4 0.2097 0.2304 0.0994 1.0
C C48 4 0.2114 0.1861 0.5505 1.0
C C49 4 0.2509 0.2222 0.4911 1.0
C C50 4 0.2557 0.1415 0.4410 1.0
C C51 4 0.2829 0.0148 0.2791 1.0
C C52 4 0.3062 0.1002 0.2387 1.0
C C53 4 0.3249 0.1855 0.7238 1.0
C C54 4 0.3384 0.6743 0.9897 1.0
C C55 4 0.3389 0.1674 0.8021 1.0
C C56 4 0.4127 0.5476 0.8194 1.0
C C57 4 0.4631 0.1004 0.8475 1.0
C C58 4 0.4721 0.0713 0.9232 1.0
N N59 4 0.1933 0.2419 0.6686 1.0
Cl Cl60 4 0.0691 0.7224 0.7111 1.0
Cl Cl61 4 0.0980 0.5410 0.2711 1.0
Cl Cl62 4 0.2002 0.5976 0.1357 1.0
Cl Cl63 4 0.4025 0.6760 0.3245 1.0
]
|
[0.521,0.26,0.484,0.538,0.441,0.53,0.432,0.237,0.465,0.611,0.647,0.437,0.301,0.614,0.506,0.373,0.418,0.356,0.535,0.505,1.0,0.875,0.689,0.682,0.672,0.659,0.645,0.636,0.614,0.607,0.6,0.6,0.592,0.575,0.569,0.566,0.562,0.559,0.553,0.546]
|
COD
|
2232695
|
C26H28O2S2
|
data_[H224C208S16O16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1059]
_cell_length_b [11.8596]
_cell_length_c [24.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C13SO]
_chemical_formula_sum '[H224 C208 S16 O16]'
_cell_volume [4725.3995]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0162 0.0533 0.0482 1.0
H H1 8 0.0291 0.5089 0.5742 1.0
H H2 8 0.0423 0.7576 0.1002 1.0
H H3 8 0.0486 0.4772 0.1885 1.0
H H4 8 0.0522 0.2952 0.8235 1.0
H H5 8 0.0921 0.7130 0.2421 1.0
H H6 8 0.0930 0.4460 0.0457 1.0
H H7 8 0.0966 0.4077 0.4779 1.0
H H8 8 0.0999 0.2083 0.0691 1.0
H H9 8 0.1034 0.0472 0.8620 1.0
H H10 8 0.1053 0.3157 0.9280 1.0
H H11 8 0.1110 0.1896 0.2092 1.0
H H12 8 0.1118 0.0341 0.9726 1.0
H H13 8 0.1188 0.4074 0.2314 1.0
H H14 8 0.1241 0.1796 0.6030 1.0
H H15 8 0.1261 0.3076 0.6194 1.0
H H16 8 0.1677 0.0059 0.3361 1.0
H H17 8 0.1692 0.2376 0.3604 1.0
H H18 8 0.1799 0.2520 0.5005 1.0
H H19 8 0.1818 0.0278 0.5197 1.0
H H20 8 0.1850 0.2469 0.9313 1.0
H H21 8 0.1920 0.3727 0.9520 1.0
H H22 8 0.2090 0.1789 0.7554 1.0
H H23 8 0.2266 0.2736 0.7161 1.0
H H24 8 0.2274 0.0902 0.1217 1.0
H H25 8 0.2288 0.3739 0.8145 1.0
H H26 8 0.2297 0.1465 0.6994 1.0
H H27 8 0.2402 0.2183 0.1378 1.0
C C28 8 0.0043 0.1057 0.1798 1.0
C C29 8 0.0072 0.1248 0.4560 1.0
C C30 8 0.0111 0.3257 0.0515 1.0
C C31 8 0.0240 0.3086 0.1846 1.0
C C32 8 0.0417 0.0044 0.6840 1.0
C C33 8 0.0431 0.2181 0.0567 1.0
C C34 8 0.0546 0.1999 0.1935 1.0
C C35 8 0.0612 0.3215 0.3351 1.0
C C36 8 0.0646 0.4279 0.0733 1.0
C C37 8 0.0732 0.3362 0.4713 1.0
C C38 8 0.0733 0.9068 0.1847 1.0
C C39 8 0.0809 0.1194 0.3422 1.0
C C40 8 0.0811 0.4088 0.1925 1.0
C C41 8 0.0914 0.1353 0.4747 1.0
C C42 8 0.0964 0.4331 0.3462 1.0
C C43 8 0.0999 0.7635 0.1206 1.0
C C44 8 0.1114 0.7954 0.1824 1.0
C C45 8 0.1124 0.2274 0.3478 1.0
C C46 8 0.1221 0.4739 0.8554 1.0
C C47 8 0.1234 0.2425 0.4846 1.0
C C48 8 0.1373 0.0188 0.3630 1.0
C C49 8 0.1463 0.0327 0.4803 1.0
C C50 8 0.1541 0.3583 0.8650 1.0
C C51 8 0.1596 0.3199 0.9244 1.0
C C52 8 0.2026 0.2005 0.7165 1.0
C C53 8 0.2363 0.3557 0.8540 1.0
S S54 8 0.1405 0.4156 0.1431 1.0
S S55 8 0.2098 0.0305 0.4337 1.0
O O56 8 0.0726 0.2887 0.7070 1.0
O O57 8 0.0998 0.2826 0.8248 1.0
]
|
[0.358,0.482,0.254,0.548,0.29,0.259,0.208,0.341,0.421,0.601,0.379,0.359,0.89,0.417,0.169,0.285,0.27,0.669,0.297,0.41,1.0,0.794,0.673,0.503,0.339,0.339,0.334,0.325,0.322,0.318,0.314,0.299,0.289,0.281,0.266,0.257,0.255,0.239,0.236,0.218]
|
COD
|
2237455
|
C20H17F2NO
|
data_[H68C80N4O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5963]
_cell_length_b [14.3010]
_cell_length_c [9.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C20NOF2]
_chemical_formula_sum '[H68 C80 N4 O4 F8]'
_cell_volume [1684.2786]
_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 0.0107 0.5121 0.1900 1.0
H H1 4 0.0369 0.7372 0.9141 1.0
H H2 4 0.0884 0.2049 0.3004 1.0
H H3 4 0.1386 0.2121 0.7353 1.0
H H4 4 0.1445 0.0140 0.5082 1.0
H H5 4 0.1897 0.7480 0.1121 1.0
H H6 4 0.1901 0.0185 0.0524 1.0
H H7 4 0.2510 0.6338 0.3875 1.0
H H8 4 0.2606 0.2491 0.4604 1.0
H H9 4 0.2685 0.1466 0.4084 1.0
H H10 4 0.2917 0.6812 0.8439 1.0
H H11 4 0.2967 0.5816 0.0250 1.0
H H12 4 0.3083 0.5676 0.5171 1.0
H H13 4 0.3182 0.2296 0.3441 1.0
H H14 4 0.3259 0.0792 0.7750 1.0
H H15 4 0.3992 0.0124 0.3033 1.0
H H16 4 0.4069 0.1499 0.1821 1.0
C C17 4 0.0383 0.7194 0.4848 1.0
C C18 4 0.0410 0.5898 0.6997 1.0
C C19 4 0.0486 0.5279 0.8151 1.0
C C20 4 0.0540 0.1599 0.0311 1.0
C C21 4 0.0544 0.0951 0.9269 1.0
C C22 4 0.1289 0.7129 0.6033 1.0
C C23 4 0.1346 0.6495 0.7132 1.0
C C24 4 0.1420 0.5264 0.9334 1.0
C C25 4 0.1491 0.2230 0.2652 1.0
C C26 4 0.1515 0.0319 0.9571 1.0
C C27 4 0.2300 0.6434 0.8367 1.0
C C28 4 0.2335 0.5840 0.9441 1.0
C C29 4 0.2588 0.2110 0.3797 1.0
C C30 4 0.2785 0.5708 0.4136 1.0
C C31 4 0.3710 0.5504 0.3517 1.0
C C32 4 0.3785 0.0321 0.7833 1.0
C C33 4 0.4542 0.6146 0.3634 1.0
C C34 4 0.4557 0.0221 0.2629 1.0
C C35 4 0.4605 0.1034 0.1921 1.0
C C36 4 0.4647 0.0442 0.7271 1.0
N N37 4 0.1860 0.5053 0.3631 1.0
O O38 4 0.1496 0.1645 0.1469 1.0
F F39 4 0.4509 0.6952 0.4363 1.0
F F40 4 0.4699 0.1257 0.6602 1.0
]
|
[0.173,0.262,0.279,0.318,0.246,0.304,0.262,0.212,0.348,0.364,0.468,0.206,0.233,0.285,0.338,0.522,0.252,0.211,0.406,0.16,1.0,0.929,0.641,0.579,0.525,0.42,0.413,0.377,0.267,0.263,0.262,0.249,0.245,0.24,0.23,0.214,0.205,0.185,0.164,0.142]
|
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