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COD_XRD

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1 value
Material ID
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7
7
Reduced Formula
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0
28
CIF
stringlengths
765
50.8k
Condition Vector
stringlengths
195
248
COD
2232978
C20H18Ag2N12O6
data_[Ag4H36C40N24O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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 [9.4947] _cell_length_b [13.5690] _cell_length_c [10.1740] _cell_angle_alpha [90.0000] _cell_angle_beta [114.5600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AgH9C10(N2O)3] _chemical_formula_sum '[Ag4 H36 C40 N24 O12]' _cell_volume [1192.1645] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.3410 0.1090 0.7919 1.0 H H1 4 0.0379 0.0774 0.1732 1.0 H H2 4 0.0574 0.6222 0.2472 1.0 H H3 4 0.0670 0.6633 0.6409 1.0 H H4 4 0.1339 0.2396 0.0485 1.0 H H5 4 0.2248 0.0035 0.4080 1.0 H H6 4 0.3158 0.7223 0.7277 1.0 H H7 4 0.3452 0.6409 0.4119 1.0 H H8 4 0.3769 0.6382 0.1295 1.0 H H9 4 0.3772 0.0431 0.2120 1.0 C C10 4 0.0011 0.0211 0.6958 1.0 C C11 4 0.0033 0.6516 0.9281 1.0 C C12 4 0.0334 0.2359 0.5134 1.0 C C13 4 0.0451 0.5643 0.2973 1.0 C C14 4 0.0871 0.7193 0.5989 1.0 C C15 4 0.1542 0.6160 0.9813 1.0 C C16 4 0.2383 0.7448 0.1518 1.0 C C17 4 0.2760 0.6620 0.0946 1.0 C C18 4 0.3227 0.5931 0.4659 1.0 C C19 4 0.3371 0.0071 0.1265 1.0 N N20 4 0.0927 0.0903 0.6836 1.0 N N21 4 0.1479 0.5334 0.8996 1.0 N N22 4 0.1878 0.5476 0.4253 1.0 N N23 4 0.1943 0.0187 0.0280 1.0 N N24 4 0.3779 0.1840 0.4722 1.0 N N25 4 0.4205 0.5613 0.5931 1.0 O O26 4 0.3112 0.1880 0.3398 1.0 O O27 4 0.3944 0.1033 0.5326 1.0 O O28 4 0.4245 0.2395 0.0397 1.0 ]
[0.325,0.327,0.345,0.609,0.513,0.29,0.249,0.225,0.376,0.139,0.28,0.373,0.488,0.358,0.497,0.676,0.188,0.376,0.581,0.373,1.0,0.96,0.71,0.537,0.492,0.466,0.45,0.415,0.357,0.349,0.335,0.319,0.314,0.302,0.285,0.281,0.276,0.238,0.229,0.223]
COD
2019384
C76H116N4O12Sn4
data_[Sn8H232C152N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.1321] _cell_length_b [20.3710] _cell_length_c [21.0194] _cell_angle_alpha [62.2390] _cell_angle_beta [88.8470] _cell_angle_gamma [74.3720] _symmetry_Int_Tables_number [2] _chemical_formula_structural [SnH29C19NO3] _chemical_formula_sum '[Sn8 H232 C152 N8 O24]' _cell_volume [4030.8699] _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 2 0.0940 0.6619 0.1099 1.0 Sn Sn1 2 0.2359 0.4677 0.1818 1.0 Sn Sn2 2 0.2487 0.5217 0.3093 1.0 Sn Sn3 2 0.3930 0.3283 0.3800 1.0 H H4 2 0.0047 0.5455 0.7429 0.869 H H5 2 0.0060 0.3656 0.1663 0.131 H H6 2 0.0062 0.5734 0.3059 1.0 H H7 2 0.0072 0.0970 0.5969 1.0 H H8 2 0.0077 0.1873 0.3968 1.0 H H9 2 0.0091 0.2691 0.0451 0.8 H H10 2 0.0265 0.2736 0.0322 0.2 H H11 2 0.0308 0.8325 0.3421 1.0 H H12 2 0.0309 0.0004 0.5614 1.0 H H13 2 0.0397 0.4381 0.3743 1.0 H H14 2 0.0561 0.2410 0.4933 1.0 H H15 2 0.0572 0.4969 0.8252 0.869 H H16 2 0.0577 0.5934 0.9861 1.0 H H17 2 0.0578 0.1405 0.2405 1.0 H H18 2 0.0607 0.0915 0.8481 1.0 H H19 2 0.0645 0.2201 0.2320 1.0 H H20 2 0.0661 0.4067 0.2507 0.131 H H21 2 0.0674 0.4762 0.9122 0.131 H H22 2 0.0702 0.5713 0.3727 1.0 H H23 2 0.0708 0.8165 0.5395 1.0 H H24 2 0.0762 0.7359 0.6057 1.0 H H25 2 0.0774 0.4091 0.1519 0.869 H H26 2 0.0801 0.4194 0.1127 0.131 H H27 2 0.0814 0.6142 0.4890 1.0 H H28 2 0.0903 0.4557 0.8192 0.131 H H29 2 0.0925 0.4405 0.4414 1.0 H H30 2 0.0950 0.6425 0.7332 0.869 H H31 2 0.0952 0.9128 0.5836 1.0 H H32 2 0.0961 0.5400 0.7667 0.131 H H33 2 0.1021 0.1658 0.0254 0.8 H H34 2 0.1037 0.4823 0.5574 1.0 H H35 2 0.1105 0.3694 0.9657 0.2 H H36 2 0.1108 0.9630 0.9997 0.201 H H37 2 0.1135 0.1357 0.1092 0.8 H H38 2 0.1150 0.3125 0.3784 1.0 H H39 2 0.1225 0.3612 0.8579 0.2 H H40 2 0.1257 0.9569 0.1069 0.201 H H41 2 0.1258 0.3555 0.9805 0.8 H H42 2 0.1274 0.3575 0.2346 0.869 H H43 2 0.1276 0.0182 0.0101 0.799 H H44 2 0.1307 0.2516 0.0937 0.8 H H45 2 0.1325 0.6150 0.5574 1.0 H H46 2 0.1326 0.3505 0.8735 0.8 H H47 2 0.1337 0.9756 0.8463 1.0 H H48 2 0.1397 0.1639 0.4963 1.0 H H49 2 0.1404 0.2741 0.0742 0.2 H H50 2 0.1436 0.2620 0.9130 0.8 H H51 2 0.1442 0.2711 0.9004 0.2 H H52 2 0.1444 0.9394 0.0093 0.799 H H53 2 0.1516 0.5321 0.8867 0.131 H H54 2 0.1528 0.5901 0.8148 0.869 H H55 2 0.1538 0.1489 0.1015 0.2 H H56 2 0.1546 0.1711 0.0194 0.2 H H57 2 0.1570 0.4823 0.6258 1.0 H H58 2 0.1643 0.3153 0.6040 1.0 H H59 2 0.1649 0.5142 0.0213 1.0 H H60 2 0.1665 0.7758 0.0110 1.0 H H61 2 0.1668 0.3426 0.2406 0.131 H H62 2 0.1726 0.3302 0.7067 1.0 H H63 2 0.1818 0.1644 0.2218 1.0 H H64 2 0.1823 0.8997 0.1303 0.799 H H65 2 0.1844 0.0202 0.3486 1.0 H H66 2 0.1989 0.5927 0.9855 1.0 H H67 2 0.2013 0.2350 0.3834 1.0 H H68 2 0.2150 0.4773 0.8201 0.131 H H69 2 0.2188 0.0069 0.0742 0.201 H H70 2 0.2199 0.0941 0.9318 0.799 H H71 2 0.2210 0.7615 0.4472 0.261 H H72 2 0.2214 0.5688 0.5238 1.0 H H73 2 0.2228 0.9303 0.2176 0.799 H H74 2 0.2277 0.7926 0.6773 1.0 H H75 2 0.2287 0.5644 0.6980 0.869 H H76 2 0.2298 0.1505 0.0675 0.8 H H77 2 0.2360 0.8944 0.0313 0.201 H H78 2 0.2367 0.0200 0.5513 1.0 H H79 2 0.2368 0.3075 0.9743 0.2 H H80 2 0.2412 0.2922 0.4782 1.0 H H81 2 0.2413 0.2854 0.9921 0.8 H H82 2 0.2429 0.8433 0.4156 0.261 H H83 2 0.2494 0.6990 0.0135 1.0 H H84 2 0.2498 0.1099 0.9271 0.201 H H85 2 0.2516 0.9281 0.2126 0.201 H H86 2 0.2533 0.8136 0.8892 1.0 H H87 2 0.2541 0.1950 0.6107 1.0 H H88 2 0.2561 0.4926 0.7758 0.869 H H89 2 0.2635 0.7704 0.5247 0.261 H H90 2 0.2640 0.8504 0.3759 0.739 H H91 2 0.2686 0.1715 0.0617 0.2 H H92 2 0.2703 0.2269 0.8170 1.0 H H93 2 0.2759 0.7206 0.5156 0.739 H H94 2 0.2822 0.7940 0.3753 0.261 H H95 2 0.2896 0.4379 0.9732 1.0 H H96 2 0.2920 0.7485 0.1143 1.0 H H97 2 0.2932 0.9341 0.5654 1.0 H H98 2 0.3000 0.8415 0.4853 0.739 H H99 2 0.3008 0.0512 0.3213 1.0 H H100 2 0.3015 0.3903 0.5088 1.0 H H101 2 0.3096 0.9833 0.2052 0.799 H H102 2 0.3100 0.0630 0.4325 1.0 H H103 2 0.3154 0.5598 0.7587 0.869 H H104 2 0.3160 0.0586 0.0017 0.799 H H105 2 0.3191 0.8838 0.1084 0.799 H H106 2 0.3207 0.6851 0.7869 1.0 H H107 2 0.3270 0.4713 0.4729 1.0 H H108 2 0.3273 0.2148 0.4833 1.0 H H109 2 0.3363 0.6952 0.8907 1.0 H H110 2 0.3401 0.6378 0.2596 1.0 H H111 2 0.3451 0.0533 0.9977 0.201 H H112 2 0.3512 0.5374 0.8805 1.0 H H113 2 0.3575 0.9779 0.4434 1.0 H H114 2 0.3594 0.4081 0.9219 1.0 H H115 2 0.3636 0.8513 0.2476 0.201 H H116 2 0.3637 0.8215 0.0063 1.0 H H117 2 0.3642 0.7268 0.6153 0.739 H H118 2 0.3653 0.8927 0.3709 0.739 H H119 2 0.3656 0.9011 0.2111 0.799 H H120 2 0.3677 0.8078 0.5274 0.261 H H121 2 0.3716 0.7032 0.6399 0.261 H H122 2 0.3745 0.6712 0.1175 1.0 H H123 2 0.3778 0.0337 0.6585 1.0 H H124 2 0.3890 0.9307 0.1968 0.201 H H125 2 0.3911 0.6419 0.6276 0.739 H H126 2 0.3938 0.6477 0.6057 0.261 H H127 2 0.3942 0.3912 0.6280 1.0 H H128 2 0.3988 0.5595 0.0676 1.0 H H129 2 0.4032 0.3799 0.7072 1.0 H H130 2 0.4061 0.8093 0.3783 0.739 H H131 2 0.4070 0.4294 0.1089 1.0 H H132 2 0.4088 0.7274 0.2596 1.0 H H133 2 0.4094 0.5794 0.3849 1.0 H H134 2 0.4131 0.6904 0.5006 0.739 H H135 2 0.4193 0.7164 0.3385 1.0 H H136 2 0.4208 0.5147 0.9552 1.0 H H137 2 0.4228 0.2108 0.9514 1.0 H H138 2 0.4269 0.1136 0.9052 0.799 H H139 2 0.4276 0.2923 0.8908 1.0 H H140 2 0.4295 0.3852 0.9965 1.0 H H141 2 0.4372 0.1005 0.9134 0.201 H H142 2 0.4392 0.7017 0.4746 0.261 H H143 2 0.4393 0.7456 0.0039 1.0 H H144 2 0.4396 0.5689 0.2568 1.0 H H145 2 0.4398 0.3950 0.5021 1.0 H H146 2 0.4450 0.8118 0.4865 0.739 H H147 2 0.4530 0.9166 0.6603 1.0 H H148 2 0.4611 0.7849 0.4427 0.261 H H149 2 0.4638 0.1548 0.1491 1.0 H H150 2 0.4639 0.0119 0.9406 0.201 H H151 2 0.4684 0.5362 0.1424 1.0 H H152 2 0.4746 0.4069 0.1839 1.0 H H153 2 0.4797 0.2555 0.7123 1.0 H H154 2 0.4812 0.0237 0.9353 0.799 H H155 2 0.4835 0.4826 0.6240 1.0 H H156 2 0.4934 0.9195 0.9085 1.0 H H157 2 0.4966 0.7830 0.1121 1.0 C C158 2 0.1875 0.9688 0.0206 0.799 C C159 2 0.1980 0.9484 0.0185 0.201 C C160 2 0.2050 0.9575 0.0866 0.201 C C161 2 0.2417 0.9240 0.1007 0.799 C C162 2 0.2929 0.9457 0.1941 0.799 C C163 2 0.2984 0.0550 0.9586 0.799 C C164 2 0.3150 0.0610 0.9510 0.201 C C165 2 0.3310 0.9009 0.2053 0.201 C C166 2 0.4000 0.0620 0.9150 0.201 C C167 2 0.4070 0.0678 0.9108 0.799 C C168 2 0.0100 0.1146 0.6832 1.0 C C169 2 0.0233 0.7876 0.5747 1.0 C C170 2 0.0246 0.5493 0.7856 0.869 C C171 2 0.0259 0.1215 0.7998 1.0 C C172 2 0.0320 0.0731 0.6464 1.0 C C173 2 0.0320 0.4116 0.1533 0.131 C C174 2 0.0332 0.4701 0.3976 1.0 C C175 2 0.0354 0.8040 0.2192 1.0 C C176 2 0.0402 0.7773 0.1634 1.0 C C177 2 0.0476 0.0793 0.7591 1.0 C C178 2 0.0702 0.5416 0.3476 1.0 C C179 2 0.0830 0.5201 0.8707 0.131 C C180 2 0.0878 0.2162 0.4641 1.0 C C181 2 0.0934 0.9931 0.6858 1.0 C C182 2 0.0955 0.4106 0.1961 0.869 C C183 2 0.0979 0.7459 0.2893 1.0 C C184 2 0.0980 0.5132 0.5819 1.0 C C185 2 0.1002 0.2503 0.0516 0.8 C C186 2 0.1015 0.3200 0.8995 0.2 C C187 2 0.1041 0.3108 0.9127 0.8 C C188 2 0.1067 0.9574 0.5856 1.0 C C189 2 0.1086 0.9996 0.7968 1.0 C C190 2 0.1111 0.1668 0.2483 1.0 C C191 2 0.1170 0.2646 0.0358 0.2 C C192 2 0.1170 0.3967 0.2163 0.131 C C193 2 0.1250 0.4961 0.8140 0.131 C C194 2 0.1277 0.5892 0.7713 0.869 C C195 2 0.1320 0.9558 0.7605 1.0 C C196 2 0.1368 0.5842 0.5337 1.0 C C197 2 0.1400 0.1682 0.0646 0.8 C C198 2 0.1402 0.5669 0.0128 1.0 C C199 2 0.1460 0.3179 0.9706 0.2 C C200 2 0.1502 0.3041 0.9847 0.8 C C201 2 0.1676 0.2607 0.4116 1.0 C C202 2 0.1790 0.1817 0.0564 0.2 C C203 2 0.1849 0.8681 0.7180 1.0 C C204 2 0.1915 0.8745 0.7820 1.0 C C205 2 0.2037 0.2727 0.6481 1.0 C C206 2 0.2089 0.2816 0.7104 1.0 C C207 2 0.2156 0.7228 0.0433 1.0 C C208 2 0.2190 0.9788 0.5457 1.0 C C209 2 0.2329 0.0523 0.3507 1.0 C C210 2 0.2329 0.7970 0.7192 1.0 C C211 2 0.2427 0.5476 0.7488 0.869 C C212 2 0.2481 0.8099 0.8470 1.0 C C213 2 0.2569 0.2009 0.6519 1.0 C C214 2 0.2662 0.2204 0.7763 1.0 C C215 2 0.2758 0.2668 0.4498 1.0 C C216 2 0.2760 0.7917 0.4218 0.261 C C217 2 0.2847 0.0231 0.4282 1.0 C C218 2 0.2883 0.7334 0.7847 1.0 C C219 2 0.2971 0.7392 0.8476 1.0 C C220 2 0.3143 0.1378 0.7182 1.0 C C221 2 0.3180 0.1479 0.7802 1.0 C C222 2 0.3252 0.7241 0.0850 1.0 C C223 2 0.3487 0.8433 0.3923 0.739 C C224 2 0.3536 0.7621 0.5290 0.261 C C225 2 0.3545 0.4195 0.4791 1.0 C C226 2 0.3615 0.7225 0.5192 0.739 C C227 2 0.3650 0.8089 0.4723 0.739 C C228 2 0.3690 0.4255 0.9562 1.0 C C229 2 0.3755 0.0564 0.7426 1.0 C C230 2 0.3838 0.5829 0.2874 1.0 C C231 2 0.3907 0.2447 0.1997 1.0 C C232 2 0.4014 0.0111 0.7081 1.0 C C233 2 0.4028 0.7550 0.4644 0.261 C C234 2 0.4098 0.6907 0.5990 0.739 C C235 2 0.4106 0.7673 0.0359 1.0 C C236 2 0.4108 0.6930 0.6024 0.261 C C237 2 0.4112 0.0214 0.8178 1.0 C C238 2 0.4132 0.4477 0.1435 1.0 C C239 2 0.4135 0.4966 0.9205 1.0 C C240 2 0.4475 0.2144 0.3272 1.0 C C241 2 0.4520 0.1873 0.2712 1.0 C C242 2 0.4522 0.3755 0.6699 1.0 C C243 2 0.4606 0.5183 0.1076 1.0 C C244 2 0.4631 0.9314 0.7481 1.0 C C245 2 0.4639 0.5708 0.3512 1.0 C C246 2 0.4660 0.7118 0.3011 1.0 C C247 2 0.4711 0.9421 0.8588 1.0 C C248 2 0.4750 0.2388 0.9193 1.0 C C249 2 0.4868 0.8875 0.7089 1.0 C C250 2 0.4963 0.8981 0.8241 1.0 N N251 2 0.1256 0.9395 0.6609 1.0 N N252 2 0.1520 0.6985 0.3449 1.0 N N253 2 0.3383 0.2913 0.1442 1.0 N N254 2 0.3763 0.0774 0.8393 1.0 O O255 2 0.2646 0.9783 0.1191 0.799 O O256 2 0.2900 0.9817 0.9774 0.799 O O257 2 0.0028 0.8239 0.0990 1.0 O O258 2 0.0879 0.7030 0.1884 1.0 O O259 2 0.1390 0.5673 0.0801 1.0 O O260 2 0.1553 0.1294 0.3254 1.0 O O261 2 0.1836 0.5623 0.1985 1.0 O O262 2 0.1864 0.0032 0.4726 1.0 O O263 2 0.2630 0.9966 0.9618 0.201 O O264 2 0.2985 0.4277 0.2919 1.0 O O265 2 0.3140 0.8899 0.1436 0.201 O O266 2 0.3475 0.4225 0.4102 1.0 O O267 2 0.3947 0.2883 0.3016 1.0 O O268 2 0.4894 0.1692 0.3905 1.0 ]
[0.278,0.27,0.57,0.209,0.363,0.115,0.099,0.39,0.3,0.263,0.187,0.253,0.458,0.307,0.117,0.291,0.202,0.274,0.479,0.117,1.0,0.449,0.435,0.392,0.369,0.356,0.332,0.322,0.293,0.29,0.28,0.263,0.257,0.25,0.238,0.235,0.222,0.219,0.219,0.209]
COD
2224692
C18H20O3
data_[H80C72O12] 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 [5.7961] _cell_length_b [8.8271] _cell_length_c [29.7540] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H20(C6O)3] _chemical_formula_sum '[H80 C72 O12]' _cell_volume [1521.2249] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0018 0.2406 0.3827 1.0 H H1 4 0.0389 0.5117 0.8537 1.0 H H2 4 0.0444 0.1228 0.2931 1.0 H H3 4 0.0522 0.2154 0.7312 1.0 H H4 4 0.0708 0.6069 0.5559 1.0 H H5 4 0.0740 0.1138 0.5720 1.0 H H6 4 0.0850 0.7380 0.9532 1.0 H H7 4 0.1730 0.5667 0.9494 1.0 H H8 4 0.1977 0.0046 0.8442 1.0 H H9 4 0.2040 0.0861 0.0034 1.0 H H10 4 0.2220 0.6024 0.8255 1.0 H H11 4 0.2758 0.6454 0.3178 1.0 H H12 4 0.3211 0.5632 0.7273 1.0 H H13 4 0.3254 0.7248 0.6655 1.0 H H14 4 0.3678 0.0594 0.7204 1.0 H H15 4 0.3719 0.6333 0.0622 1.0 H H16 4 0.3994 0.1112 0.1378 1.0 H H17 4 0.4090 0.0793 0.6220 1.0 H H18 4 0.4495 0.7171 0.4999 1.0 H H19 4 0.4597 0.5347 0.4020 1.0 C C20 4 0.0712 0.1603 0.9430 1.0 C C21 4 0.0852 0.6475 0.9340 1.0 C C22 4 0.1154 0.2495 0.4064 1.0 C C23 4 0.1750 0.1858 0.2892 1.0 C C24 4 0.1797 0.2173 0.7522 1.0 C C25 4 0.1958 0.6849 0.8901 1.0 C C26 4 0.1959 0.5561 0.8552 1.0 C C27 4 0.2339 0.1477 0.9781 1.0 C C28 4 0.2464 0.6024 0.3478 1.0 C C29 4 0.3229 0.1715 0.4035 1.0 C C30 4 0.3600 0.1805 0.3203 1.0 C C31 4 0.3656 0.1246 0.7458 1.0 C C32 4 0.3691 0.0755 0.3616 1.0 C C33 4 0.4390 0.2250 0.9760 1.0 C C34 4 0.4502 0.6275 0.7233 1.0 C C35 4 0.4531 0.7239 0.6865 1.0 C C36 4 0.4568 0.6160 0.3791 1.0 C C37 4 0.4850 0.1854 0.4390 1.0 O O38 4 0.0769 0.6892 0.3704 1.0 O O39 4 0.3988 0.5165 0.1358 1.0 O O40 4 0.4303 0.7375 0.8996 1.0 ]
[0.297,0.228,0.223,0.18,0.279,0.24,0.413,0.386,0.547,0.17,0.352,0.485,0.405,0.266,0.288,0.3,0.527,0.506,0.536,0.649,1.0,0.882,0.847,0.658,0.623,0.479,0.369,0.362,0.316,0.296,0.291,0.267,0.235,0.233,0.227,0.221,0.211,0.201,0.197,0.181]
COD
2214808
C42H36Fe3P2
data_[Fe3P2H36C42] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 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 [5.9308] _cell_length_b [9.5875] _cell_length_c [15.7529] _cell_angle_alpha [82.2873] _cell_angle_beta [89.4928] _cell_angle_gamma [72.8206] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe3P2(H6C7)6] _chemical_formula_sum '[Fe3 P2 H36 C42]' _cell_volume [847.5804] _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 [ Fe Fe0 2 0.2071 0.0761 0.2743 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 P P2 2 0.4354 0.2918 0.6883 1.0 H H3 2 0.0020 0.8570 0.2789 1.0 H H4 2 0.0350 0.3750 0.2440 1.0 H H5 2 0.0910 0.7880 0.8460 1.0 H H6 2 0.0950 0.1440 0.4345 1.0 H H7 2 0.1130 0.6230 0.3968 1.0 H H8 2 0.1640 0.3760 0.4752 1.0 H H9 2 0.1680 0.5910 0.0761 1.0 H H10 2 0.2000 0.6090 0.6192 1.0 H H11 2 0.2080 0.9230 0.6498 1.0 H H12 2 0.2180 0.6130 0.2145 1.0 H H13 2 0.2200 0.0200 0.1130 1.0 H H14 2 0.2340 0.2240 0.8460 1.0 H H15 2 0.3050 0.2450 0.9890 1.0 H H16 2 0.4000 0.6680 0.9700 1.0 H H17 2 0.4050 0.9620 0.8240 1.0 H H18 2 0.4170 0.7750 0.5359 1.0 H H19 2 0.4780 0.2670 0.2540 1.0 H H20 2 0.4950 0.9670 0.4117 1.0 C C21 2 0.0377 0.2089 0.1681 1.0 C C22 2 0.0417 0.9719 0.6453 1.0 C C23 2 0.0769 0.9040 0.3139 1.0 C C24 2 0.1247 0.2925 0.2200 1.0 C C25 2 0.1280 0.0664 0.4020 1.0 C C26 2 0.2321 0.0950 0.1450 1.0 C C27 2 0.2523 0.5499 0.4020 1.0 C C28 2 0.2766 0.6306 0.0903 1.0 C C29 2 0.2802 0.4057 0.4452 1.0 C C30 2 0.3154 0.6396 0.1762 1.0 C C31 2 0.3239 0.8635 0.3360 1.0 C C32 2 0.3532 0.9663 0.3904 1.0 C C33 2 0.3596 0.5878 0.6069 1.0 C C34 2 0.3603 0.2665 0.8621 1.0 C C35 2 0.3699 0.2309 0.2271 1.0 C C36 2 0.4014 0.2740 0.9478 1.0 C C37 2 0.4187 0.6751 0.0288 1.0 C C38 2 0.4347 0.1115 0.1815 1.0 C C39 2 0.4763 0.5560 0.3694 1.0 C C40 2 0.4801 0.6795 0.5604 1.0 C C41 2 0.4953 0.6923 0.2007 1.0 ]
[0.231,0.596,0.549,0.563,0.596,0.317,0.536,0.318,0.499,0.174,0.448,0.423,0.579,0.187,0.205,0.318,0.698,0.29,0.426,0.664,1.0,0.974,0.729,0.707,0.66,0.647,0.641,0.596,0.593,0.573,0.566,0.55,0.466,0.46,0.447,0.446,0.446,0.429,0.428,0.426]
COD
2225025
C11H17ClN2O4
data_[H68C44N8Cl4O16] 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 [11.9551] _cell_length_b [10.4563] _cell_length_c [13.0143] _cell_angle_alpha [90.0000] _cell_angle_beta [121.1759] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H17C11N2ClO4] _chemical_formula_sum '[H68 C44 N8 Cl4 O16]' _cell_volume [1391.9154] _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 0.0211 0.2138 0.3339 1.0 H H1 4 0.0421 0.1832 0.9169 1.0 H H2 4 0.0579 0.7010 0.0027 1.0 H H3 4 0.0838 0.5929 0.0961 1.0 H H4 4 0.1498 0.1891 0.6455 1.0 H H5 4 0.1585 0.0814 0.4967 1.0 H H6 4 0.1686 0.5995 0.5874 1.0 H H7 4 0.2082 0.1870 0.1232 1.0 H H8 4 0.2154 0.7327 0.2539 1.0 H H9 4 0.2353 0.1745 0.3826 1.0 H H10 4 0.2716 0.1999 0.9590 1.0 H H11 4 0.2899 0.7155 0.5265 1.0 H H12 4 0.2957 0.1911 0.6782 1.0 H H13 4 0.3486 0.1734 0.5176 1.0 H H14 4 0.4163 0.0353 0.3496 1.0 H H15 4 0.4549 0.5243 0.7006 1.0 H H16 4 0.4555 0.6894 0.0139 1.0 C C17 4 0.0749 0.6846 0.0829 1.0 C C18 4 0.1673 0.1747 0.4984 1.0 C C19 4 0.2017 0.7495 0.1741 1.0 C C20 4 0.2090 0.2212 0.6225 1.0 C C21 4 0.2647 0.2088 0.4610 1.0 C C22 4 0.3132 0.6880 0.1694 1.0 C C23 4 0.3403 0.7218 0.0819 1.0 C C24 4 0.3918 0.5938 0.2496 1.0 C C25 4 0.4401 0.6651 0.0742 1.0 C C26 4 0.4837 0.0733 0.3447 1.0 C C27 4 0.4931 0.5375 0.2436 1.0 N N28 4 0.0371 0.2312 0.4081 1.0 N N29 4 0.0518 0.5461 0.3378 1.0 Cl Cl30 4 0.3617 0.5415 0.3606 1.0 O O31 4 0.0132 0.0205 0.7481 1.0 O O32 4 0.0437 0.6654 0.3310 1.0 O O33 4 0.1030 0.0047 0.9399 1.0 O O34 4 0.1949 0.6160 0.6580 1.0 ]
[0.422,0.298,0.323,0.406,0.396,0.234,0.502,0.36,0.501,0.302,0.25,0.304,0.253,0.231,0.705,0.319,0.298,0.317,0.367,0.357,1.0,0.928,0.751,0.706,0.618,0.546,0.51,0.503,0.449,0.442,0.419,0.403,0.385,0.378,0.365,0.354,0.312,0.312,0.306,0.265]
COD
2010817
C14H14CdN4S2
data_[Cd2H28C28S4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.1132] _cell_length_b [5.8547] _cell_length_c [13.1706] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CdH14C14(SN2)2] _chemical_formula_sum '[Cd2 H28 C28 S4 N8]' _cell_volume [842.6809] _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 [ Cd Cd0 2 0.0000 0.0000 0.0000 1.0 H H1 4 0.1545 0.0978 0.1853 1.0 H H2 4 0.2048 0.7314 0.2536 1.0 H H3 4 0.2129 0.1990 0.1061 1.0 H H4 4 0.3443 0.0611 0.7723 1.0 H H5 4 0.3550 0.5065 0.5258 1.0 H H6 4 0.4897 0.0821 0.6669 1.0 H H7 4 0.4949 0.6958 0.0457 1.0 C C8 4 0.0890 0.5014 0.9059 1.0 C C9 4 0.2635 0.7250 0.2115 1.0 C C10 4 0.2668 0.6084 0.6380 1.0 C C11 4 0.3465 0.5503 0.2223 1.0 C C12 4 0.3526 0.6181 0.5757 1.0 C C13 4 0.4337 0.5375 0.1597 1.0 C C14 4 0.4362 0.7026 0.0878 1.0 S S15 4 0.1063 0.2433 0.8611 1.0 N N16 4 0.0779 0.6809 0.9361 1.0 N N17 4 0.1773 0.0709 0.1242 1.0 ]
[0.373,0.227,0.541,0.308,0.61,0.432,0.726,0.312,0.586,0.168,0.61,0.584,0.429,0.211,0.447,0.534,0.432,0.877,0.363,0.677,1.0,0.456,0.332,0.329,0.315,0.268,0.246,0.237,0.21,0.188,0.187,0.185,0.184,0.182,0.167,0.167,0.161,0.16,0.159,0.156]
COD
2237449
BaEr2S4
data_[Ba4Er8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1455] _cell_length_b [3.9884] _cell_length_c [14.3837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba(ErS2)2] _chemical_formula_sum '[Ba4 Er8 S16]' _cell_volume [696.7624] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.2419 0.2500 0.6627 1.0 Er Er1 4 0.0662 0.2500 0.8915 1.0 Er Er2 4 0.0794 0.2500 0.3988 1.0 S S3 4 0.0227 0.7500 0.2831 1.0 S S4 4 0.0823 0.2500 0.0767 1.0 S S5 4 0.1244 0.7500 0.5234 1.0 S S6 4 0.2071 0.7500 0.8381 1.0 ]
[0.162,0.802,0.275,0.327,0.824,0.67,0.32,0.589,0.295,0.512,0.694,0.922,0.942,0.918,0.887,0.497,0.939,0.676,0.431,0.943,1.0,0.95,0.776,0.566,0.565,0.493,0.477,0.396,0.36,0.354,0.324,0.324,0.3,0.298,0.268,0.25,0.238,0.237,0.232,0.226]
COD
2223422
C15H11NOS2
data_[H44C60S8N4O4] 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 [5.1060] _cell_length_b [14.6220] _cell_length_c [17.3920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H11C15S2NO] _chemical_formula_sum '[H44 C60 S8 N4 O4]' _cell_volume [1298.4855] _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 0.0055 0.4109 0.3557 1.0 H H1 4 0.0056 0.4666 0.8402 1.0 H H2 4 0.0207 0.6041 0.5673 1.0 H H3 4 0.0230 0.3876 0.9557 1.0 H H4 4 0.0493 0.9956 0.0329 1.0 H H5 4 0.0527 0.1388 0.4355 1.0 H H6 4 0.1096 0.2215 0.5476 1.0 H H7 4 0.1691 0.6991 0.8493 1.0 H H8 4 0.1752 0.0279 0.9053 1.0 H H9 4 0.2112 0.0748 0.2547 1.0 H H10 4 0.2477 0.2352 0.0219 1.0 C C11 4 0.0085 0.0570 0.8945 1.0 C C12 4 0.0242 0.6785 0.9558 1.0 C C13 4 0.0575 0.1822 0.1956 1.0 C C14 4 0.0577 0.6287 0.0228 1.0 C C15 4 0.0668 0.2309 0.1258 1.0 C C16 4 0.0816 0.4514 0.4645 1.0 C C17 4 0.0955 0.8695 0.5820 1.0 C C18 4 0.1064 0.9174 0.6518 1.0 C C19 4 0.1145 0.4009 0.3977 1.0 C C20 4 0.1897 0.6645 0.8937 1.0 C C21 4 0.2085 0.4871 0.6018 1.0 C C22 4 0.2199 0.1073 0.2088 1.0 C C23 4 0.2390 0.8122 0.3170 1.0 C C24 4 0.2413 0.2041 0.0685 1.0 C C25 4 0.2437 0.4364 0.5279 1.0 S S26 4 0.0155 0.1072 0.7999 1.0 S S27 4 0.1750 0.7317 0.2446 1.0 N N28 4 0.1045 0.8047 0.3798 1.0 O O29 4 0.1529 0.5275 0.1570 1.0 ]
[0.303,0.303,0.183,0.242,0.242,0.329,0.329,0.267,0.267,0.286,0.286,0.488,0.339,0.339,0.232,0.653,0.541,0.236,0.601,0.48,1.0,0.994,0.989,0.98,0.98,0.461,0.46,0.453,0.45,0.426,0.419,0.406,0.399,0.395,0.383,0.366,0.351,0.349,0.338,0.335]
COD
2012418
O9P2V2
data_[V16P16O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [7.7004] _cell_length_b [9.5777] _cell_length_c [16.5825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [V2P2O9] _chemical_formula_sum '[V16 P16 O72]' _cell_volume [1222.9945] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.2034 0.0094 0.6791 1.0 V V1 4 0.2064 0.5003 0.4298 1.0 V V2 4 0.2082 0.5013 0.1189 1.0 V V3 4 0.2082 0.9977 0.3692 1.0 P P4 4 0.1905 0.7940 0.5195 1.0 P P5 4 0.1969 0.2987 0.2739 1.0 P P6 4 0.2005 0.2094 0.0185 1.0 P P7 4 0.2040 0.7076 0.7749 1.0 O O8 4 0.0001 0.5137 0.6150 1.0 O O9 4 0.0006 0.0417 0.6832 1.0 O O10 4 0.0011 0.5125 0.9331 1.0 O O11 4 0.0041 0.6719 0.7746 1.0 O O12 4 0.0042 0.9676 0.3636 1.0 O O13 4 0.0048 0.2136 0.9901 1.0 O O14 4 0.1981 0.8583 0.6010 1.0 O O15 4 0.1984 0.1434 0.4514 1.0 O O16 4 0.2074 0.1392 0.0986 1.0 O O17 4 0.2142 0.8699 0.9540 1.0 O O18 4 0.2179 0.8695 0.7747 1.0 O O19 4 0.2191 0.6471 0.2000 1.0 O O20 4 0.2218 0.1377 0.2743 1.0 O O21 4 0.2228 0.6521 0.3514 1.0 O O22 4 0.2308 0.3612 0.8496 1.0 O O23 4 0.2310 0.3601 0.6981 1.0 O O24 4 0.2463 0.3657 0.5257 1.0 O O25 4 0.2483 0.6384 0.5244 1.0 ]
[0.701,0.807,0.807,0.625,0.709,0.709,0.625,0.551,0.7,0.411,0.411,0.375,0.551,0.89,0.773,0.934,0.773,0.732,0.485,0.963,1.0,0.925,0.816,0.808,0.805,0.759,0.694,0.606,0.578,0.57,0.555,0.553,0.545,0.498,0.479,0.465,0.452,0.448,0.447,0.431]
COD
2233858
C23H20N2O2
data_[H80C92N8O8] 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 [18.2611] _cell_length_b [7.6266] _cell_length_c [13.2148] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0940] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H20C23(NO)2] _chemical_formula_sum '[H80 C92 N8 O8]' _cell_volume [1840.0911] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0150 0.0846 0.0416 0.107 H H1 4 0.0202 0.0686 0.1148 0.893 H H2 4 0.0207 0.7269 0.1319 0.107 H H3 4 0.0309 0.6480 0.3631 0.107 H H4 4 0.0344 0.5469 0.8449 0.107 H H5 4 0.0431 0.0696 0.3337 0.893 H H6 4 0.0488 0.0644 0.1535 0.107 H H7 4 0.0668 0.7317 0.8272 0.893 H H8 4 0.0675 0.6712 0.1018 0.893 H H9 4 0.1380 0.7445 0.0646 0.107 H H10 4 0.1517 0.0885 0.2395 1.0 H H11 4 0.1737 0.5593 0.2594 1.0 H H12 4 0.1817 0.6263 0.0294 0.893 H H13 4 0.1830 0.0379 0.4540 0.893 H H14 4 0.2003 0.0116 0.5204 0.107 H H15 4 0.2048 0.2474 0.7233 1.0 H H16 4 0.2224 0.0509 0.5629 0.893 H H17 4 0.2383 0.0662 0.2551 1.0 H H18 4 0.2752 0.7205 0.2090 1.0 H H19 4 0.3392 0.2118 0.8451 1.0 H H20 4 0.3718 0.7218 0.8234 1.0 H H21 4 0.3762 0.1183 0.2078 1.0 H H22 4 0.4197 0.1631 0.9822 1.0 H H23 4 0.4247 0.5503 0.1570 1.0 H H24 4 0.4288 0.6057 0.9567 1.0 H H25 4 0.4686 0.7128 0.4301 1.0 H H26 4 0.4945 0.5002 0.7072 1.0 C C27 4 0.0078 0.5115 0.8572 0.893 C C28 4 0.0133 0.0397 0.6278 0.107 C C29 4 0.0183 0.1380 0.1090 0.107 C C30 4 0.0219 0.6904 0.8534 0.893 C C31 4 0.0298 0.1910 0.1121 0.893 C C32 4 0.0460 0.6229 0.1140 0.107 C C33 4 0.0503 0.1919 0.6016 0.107 C C34 4 0.0579 0.5489 0.1044 0.893 C C35 4 0.0955 0.2487 0.5738 0.893 C C36 4 0.1096 0.0697 0.5700 0.893 C C37 4 0.1157 0.6334 0.0740 0.107 C C38 4 0.1200 0.1814 0.5615 0.107 C C39 4 0.1482 0.0854 0.9377 1.0 C C40 4 0.1527 0.0188 0.5478 0.107 C C41 4 0.1805 0.0020 0.5251 0.893 C C42 4 0.1997 0.1254 0.2154 1.0 C C43 4 0.2064 0.0776 0.1059 1.0 C C44 4 0.2094 0.5245 0.4066 1.0 C C45 4 0.2124 0.5840 0.3062 1.0 C C46 4 0.2652 0.5625 0.4773 1.0 C C47 4 0.2727 0.6788 0.2766 1.0 C C48 4 0.3271 0.6575 0.4446 1.0 C C49 4 0.3303 0.7144 0.3453 1.0 C C50 4 0.3871 0.2392 0.3448 1.0 C C51 4 0.4089 0.1388 0.2632 1.0 C C52 4 0.4350 0.2316 0.9264 1.0 C C53 4 0.4437 0.7214 0.9841 1.0 C C54 4 0.4727 0.5980 0.1561 1.0 C C55 4 0.4793 0.0684 0.2630 1.0 C C56 4 0.4947 0.6976 0.0735 1.0 N N57 4 0.1506 0.1327 0.0402 1.0 N N58 4 0.2622 0.5134 0.5784 1.0 O O59 4 0.0986 0.1354 0.8818 1.0 O O60 4 0.3805 0.6837 0.5165 1.0 ]
[0.339,0.434,0.27,0.764,0.159,0.584,0.305,0.226,0.729,0.556,0.316,0.517,0.197,0.281,0.185,0.425,0.872,0.275,0.843,0.3,1.0,0.917,0.897,0.865,0.853,0.82,0.778,0.697,0.619,0.576,0.558,0.549,0.548,0.545,0.514,0.514,0.502,0.485,0.471,0.466]
COD
1564549
C19H23N3OS2
data_[H46C38S4N6O2] 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 [9.1794] _cell_length_b [9.4642] _cell_length_c [11.6650] _cell_angle_alpha [101.7800] _cell_angle_beta [107.8100] _cell_angle_gamma [93.5700] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H23C19S2N3O] _chemical_formula_sum '[H46 C38 S4 N6 O2]' _cell_volume [936.0241] _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 0.0034 0.2551 0.1409 1.0 H H1 2 0.0386 0.4477 0.3131 1.0 H H2 2 0.0452 0.7033 0.4465 1.0 H H3 2 0.0472 0.8852 0.6225 1.0 H H4 2 0.1160 0.7783 0.7095 1.0 H H5 2 0.1173 0.1071 0.5391 1.0 H H6 2 0.1227 0.3850 0.1385 1.0 H H7 2 0.1238 0.6036 0.5375 1.0 H H8 2 0.1492 0.0136 0.2057 1.0 H H9 2 0.2162 0.7551 0.5424 1.0 H H10 2 0.2215 0.4477 0.3545 1.0 H H11 2 0.2233 0.1817 0.1158 1.0 H H12 2 0.2770 0.6203 0.0514 1.0 H H13 2 0.2941 0.3553 0.9942 1.0 H H14 2 0.3158 0.2873 0.8636 1.0 H H15 2 0.3288 0.0247 0.6598 1.0 H H16 2 0.3657 0.8512 0.0407 1.0 H H17 2 0.3674 0.4463 0.7373 1.0 H H18 2 0.3856 0.7062 0.4289 1.0 H H19 2 0.3931 0.9984 0.2766 1.0 H H20 2 0.4051 0.3692 0.4423 1.0 H H21 2 0.4553 0.8812 0.8795 1.0 H H22 2 0.4559 0.6777 0.7280 1.0 C C23 2 0.0235 0.1382 0.8432 1.0 C C24 2 0.0480 0.7816 0.6261 1.0 C C25 2 0.1074 0.3110 0.1842 1.0 C C26 2 0.1142 0.7040 0.5295 1.0 C C27 2 0.1209 0.3845 0.3153 1.0 C C28 2 0.2178 0.1427 0.5421 1.0 C C29 2 0.2348 0.2430 0.4713 1.0 C C30 2 0.2647 0.3598 0.9062 1.0 C C31 2 0.3139 0.6313 0.9856 1.0 C C32 2 0.3150 0.5093 0.8965 1.0 C C33 2 0.3445 0.0952 0.6157 1.0 C C34 2 0.3663 0.7686 0.9790 1.0 C C35 2 0.3675 0.5285 0.7997 1.0 C C36 2 0.3747 0.9110 0.3011 1.0 C C37 2 0.3883 0.2988 0.4861 1.0 C C38 2 0.4193 0.7867 0.8836 1.0 C C39 2 0.4196 0.6659 0.7939 1.0 C C40 2 0.4867 0.7470 0.4376 1.0 C C41 2 0.4956 0.1479 0.6275 1.0 S S42 2 0.0558 0.3193 0.8342 1.0 S S43 2 0.1599 0.0441 0.9098 1.0 N N44 2 0.1089 0.2823 0.3912 1.0 N N45 2 0.1235 0.9239 0.2094 1.0 N N46 2 0.2350 0.8488 0.2696 1.0 O O47 2 0.2225 0.2154 0.1880 1.0 ]
[0.301,0.224,0.261,0.253,0.397,0.243,0.273,0.181,0.245,0.215,0.478,0.265,0.531,0.358,0.508,0.275,0.533,0.303,0.347,0.495,1.0,0.881,0.864,0.639,0.612,0.479,0.431,0.426,0.414,0.381,0.337,0.337,0.329,0.31,0.303,0.28,0.271,0.267,0.266,0.26]
COD
2230937
C27H28N2O7
data_[H112C108N8O28] 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 [19.5785] _cell_length_b [13.0330] _cell_length_c [9.9269] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H28C27N2O7] _chemical_formula_sum '[H112 C108 N8 O28]' _cell_volume [2532.8821] _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 0.0106 0.6279 0.2084 1.0 H H1 4 0.0315 0.0743 0.7286 1.0 H H2 4 0.0414 0.5302 0.5985 1.0 H H3 4 0.0471 0.2455 0.6753 1.0 H H4 4 0.1228 0.1129 0.0723 1.0 H H5 4 0.1361 0.2237 0.4458 1.0 H H6 4 0.1555 0.1648 0.2000 1.0 H H7 4 0.1687 0.1729 0.5744 1.0 H H8 4 0.1782 0.0099 0.7246 1.0 H H9 4 0.1866 0.0629 0.1431 1.0 H H10 4 0.1901 0.5313 0.8917 1.0 H H11 4 0.2081 0.1713 0.4377 1.0 H H12 4 0.2529 0.0400 0.6852 1.0 H H13 4 0.2757 0.5696 0.7403 1.0 H H14 4 0.2786 0.2382 0.1736 1.0 H H15 4 0.3029 0.1372 0.1028 1.0 H H16 4 0.3091 0.2428 0.0283 1.0 H H17 4 0.3449 0.6444 0.5554 1.0 H H18 4 0.3778 0.7498 0.5157 1.0 H H19 4 0.3906 0.0215 0.8411 0.5 H H20 4 0.3942 0.1859 0.7215 0.5 H H21 4 0.3999 0.5064 0.3183 0.5 H H22 4 0.4114 0.1285 0.6253 0.5 H H23 4 0.4142 0.1095 0.9385 0.5 H H24 4 0.4195 0.2175 0.7305 0.5 H H25 4 0.4247 0.2160 0.8627 0.5 H H26 4 0.4344 0.0387 0.9486 0.5 H H27 4 0.4531 0.0044 0.9384 0.5 H H28 4 0.4531 0.0421 0.5898 0.5 H H29 4 0.4559 0.5278 0.8631 0.5 H H30 4 0.4624 0.2487 0.7308 0.5 H H31 4 0.4702 0.0455 0.2415 0.5 H H32 4 0.4716 0.5469 0.3661 0.5 H H33 4 0.4747 0.5319 0.1442 0.5 H H34 4 0.4757 0.5029 0.8586 0.5 H H35 4 0.4771 0.1974 0.6252 0.5 H H36 4 0.4839 0.6162 0.9093 0.5 C C37 4 0.0082 0.1249 0.7754 1.0 C C38 4 0.0172 0.2274 0.7436 1.0 C C39 4 0.0178 0.6966 0.1876 1.0 C C40 4 0.0362 0.5987 0.6220 1.0 C C41 4 0.0637 0.7235 0.0873 1.0 C C42 4 0.0727 0.6734 0.5542 1.0 C C43 4 0.1041 0.6429 0.0187 1.0 C C44 4 0.1188 0.6422 0.4430 1.0 C C45 4 0.1572 0.6758 0.9211 1.0 C C46 4 0.1649 0.1266 0.1196 1.0 C C47 4 0.1656 0.7197 0.3849 1.0 C C48 4 0.1781 0.2106 0.4936 1.0 C C49 4 0.1975 0.5991 0.8665 1.0 C C50 4 0.2119 0.1885 0.0299 1.0 C C51 4 0.2174 0.6969 0.2917 1.0 C C52 4 0.2260 0.0001 0.7478 1.0 C C53 4 0.2388 0.0391 0.8887 1.0 C C54 4 0.2484 0.6211 0.7757 1.0 C C55 4 0.2571 0.7222 0.7397 1.0 C C56 4 0.2819 0.2030 0.0889 1.0 C C57 4 0.2979 0.6315 0.1490 1.0 C C58 4 0.3605 0.7099 0.5903 1.0 C C59 4 0.4168 0.6925 0.6919 1.0 C C60 4 0.4293 0.0537 0.8834 0.5 C C61 4 0.4356 0.1960 0.7724 0.5 C C62 4 0.4426 0.0124 0.8599 0.5 C C63 4 0.4433 0.1656 0.6809 0.5 C C64 4 0.4771 0.0941 0.7758 1.0 C C65 4 0.4904 0.5021 0.8039 0.5 C C66 4 0.4942 0.0609 0.6372 0.5 N N67 4 0.2431 0.6075 0.2331 1.0 N N68 4 0.3040 0.7366 0.1509 1.0 O O69 4 0.0949 0.5520 0.0443 1.0 O O70 4 0.1150 0.5546 0.3982 1.0 O O71 4 0.2161 0.1360 0.8971 1.0 O O72 4 0.2652 0.5097 0.4779 1.0 O O73 4 0.3330 0.5704 0.0875 1.0 O O74 4 0.4173 0.7297 0.8008 1.0 O O75 4 0.4646 0.6323 0.6416 1.0 ]
[0.416,0.326,0.222,0.188,0.772,0.402,0.124,0.519,0.741,0.14,0.423,0.888,0.151,0.656,0.255,0.533,0.436,0.161,0.236,0.776,1.0,0.43,0.137,0.135,0.127,0.117,0.116,0.109,0.108,0.076,0.072,0.071,0.07,0.068,0.064,0.062,0.061,0.054,0.054,0.051]
COD
2211276
C18H20N2O3
data_[H80C72N8O12] 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 [19.6300] _cell_length_b [5.1128] _cell_length_c [17.3260] _cell_angle_alpha [90.0000] _cell_angle_beta [114.1700] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H20C18N2O3] _chemical_formula_sum '[H80 C72 N8 O12]' _cell_volume [1586.4689] _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 0.0142 0.2231 0.4649 1.0 H H1 4 0.0159 0.0063 0.1470 1.0 H H2 4 0.0545 0.5110 0.2757 1.0 H H3 4 0.1178 0.5419 0.0034 1.0 H H4 4 0.1379 0.1119 0.1275 1.0 H H5 4 0.1436 0.7356 0.7142 1.0 H H6 4 0.1571 0.2440 0.3123 1.0 H H7 4 0.2095 0.7361 0.9009 1.0 H H8 4 0.2298 0.6629 0.9956 1.0 H H9 4 0.2386 0.2112 0.0971 1.0 H H10 4 0.2504 0.5161 0.2713 1.0 H H11 4 0.2777 0.1125 0.3870 1.0 H H12 4 0.2943 0.2051 0.4792 1.0 H H13 4 0.3588 0.7220 0.9444 1.0 H H14 4 0.3668 0.1090 0.1271 1.0 H H15 4 0.3982 0.5520 0.2205 1.0 H H16 4 0.4546 0.5630 0.5524 1.0 H H17 4 0.4549 0.0957 0.3199 1.0 H H18 4 0.4973 0.1626 0.8052 1.0 H H19 4 0.4997 0.2088 0.4638 1.0 C C20 4 0.0252 0.1036 0.8674 1.0 C C21 4 0.0436 0.2296 0.4345 1.0 C C22 4 0.0673 0.0998 0.8221 1.0 C C23 4 0.1058 0.0701 0.4574 1.0 C C24 4 0.1290 0.2402 0.3444 1.0 C C25 4 0.1501 0.0748 0.4132 1.0 C C26 4 0.1811 0.0115 0.1506 1.0 C C27 4 0.1844 0.6954 0.7023 1.0 C C28 4 0.2192 0.5908 0.9400 1.0 C C29 4 0.2413 0.0714 0.1326 1.0 C C30 4 0.2483 0.6568 0.2364 1.0 C C31 4 0.2866 0.0523 0.4434 1.0 C C32 4 0.3058 0.5752 0.6671 1.0 C C33 4 0.3093 0.7147 0.2195 1.0 C C34 4 0.4061 0.0581 0.8257 1.0 C C35 4 0.4087 0.5808 0.0514 1.0 C C36 4 0.4721 0.2285 0.8391 1.0 C C37 4 0.4737 0.7381 0.5701 1.0 N N38 4 0.3537 0.6061 0.9755 1.0 N N39 4 0.3751 0.5613 0.2502 1.0 O O40 4 0.3674 0.5313 0.6520 1.0 O O41 4 0.3814 0.0334 0.8798 1.0 O O42 4 0.4080 0.0848 0.6036 1.0 ]
[0.199,0.643,0.147,0.406,0.294,0.294,0.635,0.606,0.278,0.42,0.319,0.22,0.403,0.609,0.451,0.601,0.836,0.584,0.855,0.824,1.0,0.506,0.41,0.373,0.344,0.327,0.325,0.301,0.248,0.227,0.201,0.199,0.198,0.196,0.193,0.191,0.179,0.178,0.168,0.166]
COD
2011067
C14H14O2S2
data_[H56C56S8O8] 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 [P2_1/c] _cell_length_a [13.1835] _cell_length_b [6.5050] _cell_length_c [15.2171] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H7C7SO] _chemical_formula_sum '[H56 C56 S8 O8]' _cell_volume [1304.0214] _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 0.1824 0.0777 0.7 H H1 4 0.0015 0.2019 0.5426 0.3 H H2 4 0.0567 0.6637 0.9890 0.7 H H3 4 0.0571 0.6048 0.4187 0.3 H H4 4 0.0742 0.6579 0.2662 1.0 H H5 4 0.1151 0.7413 0.9854 0.3 H H6 4 0.1153 0.6430 0.4503 0.7 H H7 4 0.1238 0.1402 0.4301 1.0 H H8 4 0.1395 0.6546 0.6506 1.0 H H9 4 0.1814 0.1638 0.8139 1.0 H H10 4 0.2963 0.7299 0.0127 0.39 H H11 4 0.3059 0.6138 0.9791 0.61 H H12 4 0.3371 0.6188 0.8177 1.0 H H13 4 0.3484 0.6775 0.1927 1.0 H H14 4 0.3514 0.7041 0.5394 0.61 H H15 4 0.3706 0.5636 0.9721 0.39 H H16 4 0.4148 0.1041 0.9713 1.0 H H17 4 0.4161 0.7457 0.0324 0.39 H H18 4 0.4240 0.1887 0.3474 1.0 H H19 4 0.4258 0.6295 0.9988 0.61 C C20 4 0.0638 0.7486 0.4373 1.0 C C21 4 0.0959 0.6222 0.8608 1.0 C C22 4 0.0985 0.7063 0.7763 1.0 C C23 4 0.1268 0.0805 0.3733 1.0 C C24 4 0.1359 0.5946 0.7073 1.0 C C25 4 0.1619 0.1970 0.3048 1.0 C C26 4 0.1681 0.1068 0.2221 1.0 C C27 4 0.3542 0.7400 0.3239 1.0 C C28 4 0.3602 0.6190 0.2494 1.0 C C29 4 0.3631 0.7084 0.9883 1.0 C C30 4 0.3730 0.6587 0.4076 1.0 C C31 4 0.3835 0.0886 0.7580 1.0 C C32 4 0.3999 0.0471 0.9148 1.0 C C33 4 0.4054 0.1708 0.8413 1.0 S S34 4 0.2217 0.2446 0.1356 1.0 S S35 4 0.3789 0.2483 0.1645 1.0 O O36 4 0.1832 0.0511 0.6359 0.9375 O O37 4 0.2134 0.1235 0.0559 0.9375 O O38 4 0.3930 0.0325 0.1771 0.0625 O O39 4 0.4090 0.1440 0.5880 0.0625 ]
[0.644,0.482,0.633,0.152,0.149,0.807,0.314,0.456,0.482,0.85,0.995,0.321,0.321,0.342,0.129,0.535,0.536,0.304,0.582,0.169,1.0,0.859,0.852,0.763,0.703,0.678,0.588,0.471,0.46,0.456,0.456,0.381,0.355,0.316,0.303,0.297,0.271,0.265,0.264,0.245]
COD
2227253
C24H33NO3
data_[H132C96N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [17.7880] _cell_length_b [8.9872] _cell_length_c [14.2350] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4140] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H33C24NO3] _chemical_formula_sum '[H132 C96 N4 O12]' _cell_volume [2230.6623] _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 0.0005 0.1056 0.7964 0.834 H H1 4 0.0041 0.6411 0.6972 0.166 H H2 4 0.0094 0.7209 0.2281 0.834 H H3 4 0.0114 0.0359 0.7180 0.166 H H4 4 0.0208 0.7009 0.8052 0.166 H H5 4 0.0275 0.2317 0.6199 0.834 H H6 4 0.0433 0.2265 0.8707 0.834 H H7 4 0.0442 0.0592 0.6428 0.834 H H8 4 0.0456 0.1248 0.3140 0.166 H H9 4 0.0748 0.6841 0.4942 1.0 H H10 4 0.0761 0.2472 0.1139 0.166 H H11 4 0.0941 0.2313 0.3938 0.166 H H12 4 0.0944 0.1068 0.1839 0.166 H H13 4 0.0980 0.0750 0.2377 0.834 H H14 4 0.1028 0.0110 0.9076 1.0 H H15 4 0.1099 0.1632 0.6161 0.834 H H16 4 0.1126 0.5451 0.5564 1.0 H H17 4 0.1138 0.7061 0.6047 1.0 H H18 4 0.1373 0.1185 0.3355 0.166 H H19 4 0.1554 0.6140 0.9522 1.0 H H20 4 0.1557 0.1318 0.3317 0.834 H H21 4 0.1621 0.2163 0.1694 0.166 H H22 4 0.1765 0.1552 0.2284 0.834 H H23 4 0.1949 0.5946 0.0627 1.0 H H24 4 0.2236 0.1080 0.7052 1.0 H H25 4 0.2468 0.6203 0.9842 1.0 H H26 4 0.2490 0.6867 0.6600 1.0 H H27 4 0.2537 0.5286 0.6097 1.0 H H28 4 0.2766 0.1964 0.5540 1.0 H H29 4 0.2812 0.1626 0.9867 1.0 H H30 4 0.2991 0.1744 0.4514 1.0 H H31 4 0.3070 0.6631 0.5885 1.0 H H32 4 0.3374 0.5013 0.1974 1.0 H H33 4 0.3382 0.2419 0.7654 1.0 H H34 4 0.3531 0.6623 0.2445 1.0 H H35 4 0.3613 0.7145 0.3998 1.0 H H36 4 0.3774 0.0130 0.2960 1.0 H H37 4 0.3928 0.1741 0.1088 1.0 H H38 4 0.4124 0.6565 0.0718 1.0 H H39 4 0.4154 0.1963 0.0056 1.0 H H40 4 0.4497 0.5690 0.3479 1.0 H H41 4 0.4518 0.5996 0.5996 1.0 C C42 4 0.0130 0.1390 0.7415 0.166 C C43 4 0.0263 0.2024 0.8027 0.834 C C44 4 0.0664 0.1593 0.6489 0.834 C C45 4 0.0927 0.1840 0.3315 0.166 C C46 4 0.0942 0.1966 0.7554 1.0 C C47 4 0.1079 0.2100 0.1736 0.166 C C48 4 0.1168 0.6522 0.5457 1.0 C C49 4 0.1347 0.1529 0.2641 0.834 C C50 4 0.1472 0.5024 0.3809 1.0 C C51 4 0.1530 0.0792 0.7993 1.0 C C52 4 0.1940 0.6857 0.5172 1.0 C C53 4 0.1981 0.6456 0.0028 1.0 C C54 4 0.2030 0.6027 0.4259 1.0 C C55 4 0.2184 0.0559 0.7617 1.0 C C56 4 0.2566 0.6366 0.6014 1.0 C C57 4 0.2684 0.6193 0.3851 1.0 C C58 4 0.2763 0.5401 0.3032 1.0 C C59 4 0.3038 0.2403 0.5071 1.0 C C60 4 0.3466 0.5559 0.2590 1.0 C C61 4 0.3870 0.2402 0.0521 1.0 C C62 4 0.3888 0.2380 0.2992 1.0 C C63 4 0.4123 0.0918 0.3170 1.0 C C64 4 0.4389 0.1438 0.8303 1.0 C C65 4 0.4633 0.6770 0.1043 1.0 C C66 4 0.4861 0.0590 0.3651 1.0 C C67 4 0.4867 0.6781 0.6212 1.0 C C68 4 0.4906 0.0962 0.6163 1.0 N N69 4 0.4176 0.5020 0.3178 1.0 O O70 4 0.3246 0.7157 0.4290 1.0 O O71 4 0.4157 0.1107 0.5803 1.0 O O72 4 0.4661 0.7040 0.8681 1.0 ]
[0.252,0.404,0.317,0.504,0.147,0.339,0.263,0.614,0.75,0.482,0.656,0.196,0.181,0.247,0.296,0.331,0.226,0.197,0.274,0.141,1.0,0.915,0.867,0.859,0.54,0.373,0.297,0.288,0.279,0.245,0.211,0.208,0.207,0.185,0.173,0.173,0.171,0.159,0.152,0.151]
COD
2217800
C20H18ClN7O4Zn
data_[Zn4H72C80N28Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.9310] _cell_length_b [10.8578] _cell_length_c [14.6530] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZnH18C20N7ClO4] _chemical_formula_sum '[Zn4 H72 C80 N28 Cl4 O16]' _cell_volume [2215.5596] _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 0.3040 0.5776 0.5898 1.0 H H1 4 0.0337 0.6373 0.7947 1.0 H H2 4 0.0648 0.0272 0.3910 1.0 H H3 4 0.0678 0.7371 0.6445 1.0 H H4 4 0.0702 0.6783 0.4699 1.0 H H5 4 0.0769 0.5569 0.3278 1.0 H H6 4 0.0784 0.5655 0.5367 1.0 H H7 4 0.1669 0.7122 0.1816 1.0 H H8 4 0.1676 0.6233 0.0324 1.0 H H9 4 0.1684 0.0590 0.7317 1.0 H H10 4 0.1952 0.1517 0.3654 1.0 H H11 4 0.2159 0.7016 0.9561 1.0 H H12 4 0.2894 0.1122 0.2439 1.0 H H13 4 0.3010 0.0282 0.5469 1.0 H H14 4 0.3177 0.1267 0.7820 1.0 H H15 4 0.3719 0.0774 0.9264 1.0 H H16 4 0.4474 0.0922 0.3552 1.0 H H17 4 0.4535 0.0682 0.6008 1.0 H H18 4 0.4936 0.7101 0.6392 1.0 C C19 4 0.0860 0.5861 0.7853 1.0 C C20 4 0.1044 0.0115 0.3423 1.0 C C21 4 0.1151 0.6239 0.5017 1.0 C C22 4 0.1355 0.7177 0.6528 1.0 C C23 4 0.1372 0.5287 0.3470 1.0 C C24 4 0.1465 0.6073 0.7136 1.0 C C25 4 0.1729 0.5559 0.4336 1.0 C C26 4 0.1813 0.0854 0.3270 1.0 C C27 4 0.1913 0.0397 0.7902 1.0 C C28 4 0.2121 0.6901 0.0215 1.0 C C29 4 0.2375 0.0607 0.2547 1.0 C C30 4 0.2798 0.0797 0.8199 1.0 C C31 4 0.3093 0.6574 0.0606 1.0 C C32 4 0.3118 0.0497 0.9063 1.0 C C33 4 0.3413 0.5360 0.0654 1.0 C C34 4 0.4036 0.7341 0.3413 1.0 C C35 4 0.4314 0.5126 0.0972 1.0 C C36 4 0.4545 0.7252 0.1195 1.0 C C37 4 0.4657 0.1134 0.1232 1.0 C C38 4 0.4900 0.6072 0.1240 1.0 N N39 4 0.1769 0.6962 0.5638 1.0 N N40 4 0.2213 0.5343 0.6986 1.0 N N41 4 0.2596 0.5178 0.4626 1.0 N N42 4 0.3282 0.7408 0.8195 1.0 N N43 4 0.3657 0.7499 0.5879 1.0 N N44 4 0.4209 0.0295 0.1127 1.0 N N45 4 0.4852 0.7179 0.3840 0.6 N N46 4 0.4985 0.7140 0.3430 0.4 Cl Cl47 4 0.1325 0.2331 0.5663 1.0 O O48 4 0.0822 0.2017 0.1344 1.0 O O49 4 0.1054 0.1075 0.5683 1.0 O O50 4 0.1080 0.2177 0.9792 1.0 O O51 4 0.2327 0.2431 0.5827 1.0 ]
[0.285,0.269,0.181,0.462,0.162,0.27,0.218,0.162,0.269,0.255,0.195,0.271,0.238,0.448,0.561,0.314,0.134,0.339,0.182,0.241,1.0,0.355,0.284,0.266,0.253,0.252,0.235,0.226,0.197,0.194,0.193,0.177,0.174,0.172,0.164,0.163,0.162,0.152,0.15,0.146]
COD
2239387
C23H24F2O3
data_[H48C46O6F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.6810] _cell_length_b [10.4290] _cell_length_c [11.8840] _cell_angle_alpha [69.2880] _cell_angle_beta [74.8950] _cell_angle_gamma [63.4060] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H24C23O3F2] _chemical_formula_sum '[H48 C46 O6 F4]' _cell_volume [996.0328] _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 0.0239 0.0699 0.3589 0.932 H H1 2 0.0308 0.9949 0.7903 1.0 H H2 2 0.0317 0.7810 0.5175 1.0 H H3 2 0.0605 0.3935 0.8901 1.0 H H4 2 0.0713 0.5613 0.3308 1.0 H H5 2 0.0736 0.2719 0.8354 1.0 H H6 2 0.0804 0.4248 0.2976 1.0 H H7 2 0.1857 0.7297 0.1911 1.0 H H8 2 0.1902 0.3917 0.0931 1.0 H H9 2 0.2329 0.4318 0.3125 1.0 H H10 2 0.2494 0.5080 0.9934 1.0 H H11 2 0.2925 0.1174 0.3032 1.0 H H12 2 0.3064 0.9120 0.2316 1.0 H H13 2 0.3144 0.2578 0.6971 1.0 H H14 2 0.3413 0.6120 0.1454 1.0 H H15 2 0.3446 0.3998 0.1024 1.0 H H16 2 0.3532 0.0020 0.4246 1.0 H H17 2 0.3623 0.8001 0.3555 1.0 H H18 2 0.3843 0.6745 0.7650 0.068 H H19 2 0.3959 0.2087 0.5782 1.0 H H20 2 0.4250 0.0643 0.9029 1.0 H H21 2 0.4406 0.1052 0.3437 1.0 H H22 2 0.4424 0.0891 0.1094 1.0 H H23 2 0.4451 0.5247 0.6420 1.0 H H24 2 0.4616 0.7698 0.2333 1.0 C C25 2 0.0107 0.3298 0.8924 1.0 C C26 2 0.0111 0.2246 0.0172 1.0 C C27 2 0.0705 0.8481 0.6423 1.0 C C28 2 0.1028 0.7598 0.5678 1.0 C C29 2 0.1207 0.8214 0.9350 1.0 C C30 2 0.1319 0.4896 0.2855 1.0 C C31 2 0.1328 0.9134 0.8051 1.0 C C32 2 0.1496 0.5708 0.1508 1.0 C C33 2 0.1737 0.8194 0.7190 1.0 C C34 2 0.2273 0.7771 0.0083 1.0 C C35 2 0.2334 0.6728 0.1319 1.0 C C36 2 0.2420 0.4570 0.0782 1.0 C C37 2 0.2421 0.6406 0.5701 1.0 C C38 2 0.2487 0.9811 0.7873 1.0 C C39 2 0.2516 0.1045 0.6796 1.0 C C40 2 0.3123 0.6968 0.7151 1.0 C C41 2 0.3474 0.9335 0.8679 1.0 C C42 2 0.3503 0.6060 0.6423 1.0 C C43 2 0.3660 0.1725 0.6642 1.0 C C44 2 0.3836 0.0503 0.3429 1.0 C C45 2 0.3957 0.8457 0.2737 1.0 C C46 2 0.4661 0.9923 0.8563 1.0 C C47 2 0.4860 0.9334 0.2750 1.0 O O48 2 0.1187 0.1752 0.0762 1.0 O O49 2 0.1588 0.1546 0.6071 1.0 O O50 2 0.3476 0.8241 0.9747 1.0 F F51 2 0.0560 0.0461 0.3554 0.068 F F52 2 0.2770 0.5526 0.4971 1.0 F F53 2 0.4182 0.6617 0.7879 0.932 ]
[0.243,0.251,0.224,0.187,0.286,0.252,0.177,0.2,0.298,0.367,0.433,0.204,0.494,0.356,0.313,0.136,0.455,0.479,0.481,0.274,1.0,0.987,0.632,0.606,0.585,0.534,0.502,0.5,0.495,0.464,0.439,0.439,0.37,0.37,0.358,0.345,0.324,0.32,0.302,0.299]
COD
2228944
C14H12O3
data_[H48C56O12] 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 [5.9118] _cell_length_b [28.5786] _cell_length_c [7.4275] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9311] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H12C14O3] _chemical_formula_sum '[H48 C56 O12]' _cell_volume [1098.2733] _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 0.0882 0.6565 0.0085 1.0 H H1 4 0.0930 0.1139 0.7931 1.0 H H2 4 0.1060 0.5065 0.9105 1.0 H H3 4 0.1507 0.5641 0.4937 1.0 H H4 4 0.1948 0.7389 0.7725 1.0 H H5 4 0.2441 0.2379 0.9583 1.0 H H6 4 0.2859 0.5156 0.5790 1.0 H H7 4 0.3203 0.6510 0.4079 1.0 H H8 4 0.3697 0.5640 0.8408 1.0 H H9 4 0.4023 0.1923 0.2511 1.0 H H10 4 0.4494 0.1073 0.3589 1.0 H H11 4 0.4761 0.6954 0.7051 1.0 C C12 4 0.0577 0.1384 0.5257 1.0 C C13 4 0.0588 0.1665 0.2039 1.0 C C14 4 0.1311 0.2202 0.9842 1.0 C C15 4 0.1316 0.7210 0.6534 1.0 C C16 4 0.1631 0.5236 0.2723 1.0 C C17 4 0.1640 0.1375 0.3934 1.0 C C18 4 0.1657 0.1128 0.7067 1.0 C C19 4 0.2059 0.6681 0.4348 1.0 C C20 4 0.2256 0.1929 0.1605 1.0 C C21 4 0.2691 0.5414 0.4882 1.0 C C22 4 0.2997 0.6949 0.6128 1.0 C C23 4 0.3784 0.1089 0.4464 1.0 C C24 4 0.3839 0.0855 0.7585 1.0 C C25 4 0.4879 0.0830 0.6268 1.0 O O26 4 0.0533 0.0021 0.2916 1.0 O O27 4 0.2761 0.5298 0.1700 1.0 O O28 4 0.4859 0.0625 0.9451 1.0 ]
[0.76,0.406,0.475,0.554,0.247,0.904,0.299,0.183,0.873,0.6,0.205,0.937,0.907,0.924,0.585,0.557,0.725,0.6,0.811,0.18,1.0,0.855,0.836,0.555,0.475,0.44,0.43,0.417,0.409,0.406,0.387,0.37,0.363,0.339,0.328,0.324,0.321,0.3,0.288,0.285]
COD
2237600
C10H6CdCl2N6S2
data_[Cd1H6C10S2N6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 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 [5.7151] _cell_length_b [6.7625] _cell_length_c [11.2915] _cell_angle_alpha [76.8950] _cell_angle_beta [82.6390] _cell_angle_gamma [73.0680] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CdH6C10S2(N3Cl)2] _chemical_formula_sum '[Cd1 H6 C10 S2 N6 Cl2]' _cell_volume [405.7041] _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 [ Cd Cd0 1 0.5000 0.5000 0.0000 1.0 H H1 2 0.0144 0.8498 0.5995 1.0 H H2 2 0.1274 0.6181 0.7753 1.0 H H3 2 0.4340 0.0591 0.1794 1.0 C C4 2 0.0892 0.2818 0.9353 1.0 C C5 2 0.1282 0.8706 0.6440 1.0 C C6 2 0.1973 0.7301 0.7492 1.0 C C7 2 0.3748 0.0574 0.6702 1.0 C C8 2 0.4527 0.9182 0.7766 1.0 S S9 2 0.1407 0.7391 0.1293 1.0 N N10 2 0.2183 0.0377 0.6023 1.0 N N11 2 0.2534 0.2997 0.9783 1.0 N N12 2 0.3640 0.7503 0.8160 1.0 Cl Cl13 2 0.4920 0.2734 0.6227 1.0 ]
[0.194,0.339,0.398,0.373,0.537,0.242,0.504,0.349,0.204,0.403,0.566,0.403,0.18,0.415,0.506,0.426,0.246,0.316,0.425,0.27,1.0,0.956,0.833,0.804,0.626,0.621,0.617,0.596,0.564,0.552,0.551,0.549,0.545,0.532,0.497,0.47,0.455,0.454,0.446,0.437]
COD
2219177
C27H19ClN4O
data_[H76C108N16Cl4O4] 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 [22.8728] _cell_length_b [7.3068] _cell_length_c [12.5632] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0370] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H19C27N4ClO] _chemical_formula_sum '[H76 C108 N16 Cl4 O4]' _cell_volume [2098.3228] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0072 0.1419 0.6912 1.0 H H1 4 0.0302 0.6112 0.6400 1.0 H H2 4 0.0471 0.7075 0.4417 1.0 H H3 4 0.0650 0.1919 0.0370 1.0 H H4 4 0.0795 0.2383 0.8574 1.0 H H5 4 0.1220 0.7260 0.6062 1.0 H H6 4 0.1257 0.1675 0.6635 1.0 H H7 4 0.1397 0.6007 0.4087 1.0 H H8 4 0.1578 0.0887 0.3046 1.0 H H9 4 0.2210 0.5437 0.9306 1.0 H H10 4 0.2651 0.1801 0.3013 1.0 H H11 4 0.3287 0.7316 0.4426 1.0 H H12 4 0.3375 0.2402 0.9251 1.0 H H13 4 0.3604 0.0160 0.5240 1.0 H H14 4 0.3855 0.0300 0.0946 1.0 H H15 4 0.4261 0.7187 0.4068 1.0 H H16 4 0.4319 0.0310 0.5663 1.0 H H17 4 0.4828 0.2010 0.3810 1.0 H H18 4 0.4901 0.0713 0.1373 1.0 C C19 4 0.0296 0.6884 0.7948 1.0 C C20 4 0.0520 0.6695 0.6939 1.0 C C21 4 0.0623 0.7229 0.3746 1.0 C C22 4 0.0958 0.2350 0.5157 1.0 C C23 4 0.1049 0.2091 0.4082 1.0 C C24 4 0.1072 0.7380 0.6739 1.0 C C25 4 0.1177 0.6574 0.3545 1.0 C C26 4 0.1325 0.1521 0.5915 1.0 C C27 4 0.1407 0.6756 0.2538 1.0 C C28 4 0.1515 0.1051 0.3767 1.0 C C29 4 0.1796 0.0458 0.5604 1.0 C C30 4 0.1892 0.0246 0.4523 1.0 C C31 4 0.2023 0.6210 0.2364 1.0 C C32 4 0.2208 0.5380 0.1395 1.0 C C33 4 0.2983 0.6470 0.2955 1.0 C C34 4 0.3042 0.1650 0.2854 1.0 C C35 4 0.3164 0.5889 0.1945 1.0 C C36 4 0.3187 0.0951 0.1870 1.0 C C37 4 0.3404 0.6950 0.3757 1.0 C C38 4 0.3474 0.2121 0.3595 1.0 C C39 4 0.3762 0.0751 0.1612 1.0 C C40 4 0.3770 0.5839 0.1726 1.0 C C41 4 0.3984 0.6872 0.3540 1.0 C C42 4 0.4060 0.1884 0.3365 1.0 C C43 4 0.4172 0.6323 0.2528 1.0 C C44 4 0.4211 0.1227 0.2354 1.0 C C45 4 0.4815 0.1052 0.2063 1.0 N N46 4 0.2403 0.6667 0.3138 1.0 N N47 4 0.2770 0.5287 0.1185 1.0 N N48 4 0.3937 0.5360 0.0730 1.0 N N49 4 0.4764 0.6359 0.2251 1.0 Cl Cl50 4 0.2633 0.0329 0.0956 1.0 O O51 4 0.4477 0.2313 0.4120 1.0 ]
[0.164,0.49,0.226,0.086,0.213,0.314,0.327,0.419,0.226,0.318,0.331,0.16,0.447,0.179,0.172,0.296,0.213,0.861,0.579,0.373,1.0,0.487,0.447,0.408,0.403,0.322,0.301,0.301,0.297,0.237,0.194,0.186,0.178,0.175,0.173,0.172,0.172,0.168,0.134,0.133]
COD
2212926
C20H22ClNO4
data_[H44C40N2Cl2O8] 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 [8.7110] _cell_length_b [9.6550] _cell_length_c [12.6680] _cell_angle_alpha [93.6900] _cell_angle_beta [107.8200] _cell_angle_gamma [111.1000] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H22C20NClO4] _chemical_formula_sum '[H44 C40 N2 Cl2 O8]' _cell_volume [927.8659] _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 0.8379 0.0289 1.0 H H1 2 0.0138 0.9501 0.1298 1.0 H H2 2 0.0383 0.0986 0.5871 1.0 H H3 2 0.0665 0.7361 0.5126 1.0 H H4 2 0.0909 0.8269 0.1538 1.0 H H5 2 0.1583 0.5380 0.5042 1.0 H H6 2 0.1782 0.8184 0.4413 1.0 H H7 2 0.2034 0.8248 0.8495 1.0 H H8 2 0.2089 0.0473 0.3020 1.0 H H9 2 0.2110 0.9888 0.6937 1.0 H H10 2 0.2296 0.6759 0.8730 1.0 H H11 2 0.2309 0.6825 0.6961 1.0 H H12 2 0.2382 0.3295 0.2120 1.0 H H13 2 0.2721 0.4619 0.8377 1.0 H H14 2 0.2803 0.8056 0.9742 1.0 H H15 2 0.3291 0.1082 0.5127 1.0 H H16 2 0.3491 0.2748 0.5046 1.0 H H17 2 0.3863 0.8140 0.3692 1.0 H H18 2 0.4001 0.4860 0.2603 1.0 H H19 2 0.4098 0.1116 0.8722 1.0 H H20 2 0.4385 0.3490 0.9426 1.0 H H21 2 0.4585 0.7064 0.3212 1.0 C C22 2 0.0720 0.8948 0.1041 1.0 C C23 2 0.1106 0.7202 0.4533 1.0 C C24 2 0.1182 0.1494 0.6591 1.0 C C25 2 0.1337 0.2910 0.7027 1.0 C C26 2 0.2154 0.4626 0.3343 1.0 C C27 2 0.2221 0.0841 0.7231 1.0 C C28 2 0.2268 0.6345 0.4885 1.0 C C29 2 0.2573 0.3652 0.8086 1.0 C C30 2 0.2730 0.4371 0.2362 1.0 C C31 2 0.2767 0.7835 0.8983 1.0 C C32 2 0.3220 0.1008 0.3027 1.0 C C33 2 0.3413 0.1570 0.8292 1.0 C C34 2 0.3433 0.7380 0.6964 1.0 C C35 2 0.3569 0.0874 0.2049 1.0 C C36 2 0.3577 0.2982 0.8708 1.0 C C37 2 0.3793 0.7270 0.5961 1.0 C C38 2 0.4089 0.2067 0.5089 1.0 C C39 2 0.4289 0.7347 0.3848 1.0 C C40 2 0.4532 0.1933 0.4036 1.0 C C41 2 0.4719 0.8296 0.7947 1.0 N N42 2 0.2909 0.6032 0.3986 1.0 Cl Cl43 2 0.1771 0.5110 0.1218 1.0 O O44 2 0.0327 0.3637 0.6481 1.0 O O45 2 0.1033 0.3559 0.3519 1.0 O O46 2 0.2372 0.9982 0.1038 1.0 O O47 2 0.4500 0.8493 0.8956 1.0 ]
[0.225,0.332,0.254,0.267,0.191,0.222,0.214,0.291,0.336,0.308,0.287,0.266,0.238,0.224,0.48,0.486,0.208,0.432,0.243,0.482,1.0,0.589,0.47,0.384,0.362,0.353,0.352,0.342,0.297,0.294,0.294,0.272,0.252,0.249,0.222,0.207,0.207,0.199,0.193,0.187]
COD
2230457
C34H24CuN4O2S2
data_[Cu4H96C136S8N16O8] 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 [Pccn] _cell_length_a [11.4124] _cell_length_b [13.5097] _cell_length_c [18.6060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [56] _chemical_formula_structural [CuH24C34S2(N2O)2] _chemical_formula_sum '[Cu4 H96 C136 S8 N16 O8]' _cell_volume [2868.6377] _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 0.2500 0.2500 0.1167 1.0 H H1 8 0.0766 0.5424 0.1285 1.0 H H2 8 0.0800 0.5574 0.6293 1.0 H H3 8 0.0800 0.5579 0.8508 1.0 H H4 8 0.1162 0.5091 0.2900 1.0 H H5 8 0.1395 0.6837 0.4832 1.0 H H6 8 0.1410 0.2011 0.2995 1.0 H H7 8 0.1465 0.6857 0.6990 1.0 H H8 8 0.1642 0.6888 0.0639 1.0 H H9 8 0.1677 0.1982 0.8377 1.0 H H10 8 0.2045 0.6615 0.2814 1.0 H H11 8 0.2308 0.0854 0.9996 1.0 H H12 8 0.2460 0.5360 0.4142 1.0 C C13 8 0.0013 0.6298 0.0522 1.0 C C14 8 0.0075 0.5524 0.1030 1.0 C C15 8 0.0282 0.2205 0.0455 1.0 C C16 8 0.0464 0.1331 0.0954 1.0 C C17 8 0.0794 0.7288 0.4915 1.0 C C18 8 0.0857 0.5077 0.8848 1.0 C C19 8 0.0936 0.6961 0.0396 1.0 C C20 8 0.1047 0.1428 0.4872 1.0 C C21 8 0.1405 0.5462 0.6618 1.0 C C22 8 0.1777 0.5184 0.2579 1.0 C C23 8 0.1805 0.6234 0.7036 1.0 C C24 8 0.1849 0.2377 0.7954 1.0 C C25 8 0.1893 0.0490 0.1672 1.0 C C26 8 0.1905 0.0053 0.4232 1.0 C C27 8 0.1999 0.0782 0.4738 1.0 C C28 8 0.2162 0.0605 0.7157 1.0 C C29 8 0.2295 0.6094 0.2525 1.0 S S30 8 0.1333 0.1714 0.7167 1.0 N N31 8 0.1160 0.2170 0.5365 1.0 N N32 8 0.1545 0.1302 0.1245 1.0 O O33 8 0.0353 0.5751 0.3967 1.0 ]
[0.202,0.455,0.113,0.233,0.311,0.136,0.574,0.415,0.128,0.351,0.272,0.623,0.41,0.681,0.437,0.246,0.549,0.357,0.442,0.662,1.0,0.981,0.935,0.802,0.732,0.695,0.619,0.57,0.552,0.515,0.471,0.437,0.413,0.391,0.389,0.366,0.331,0.328,0.328,0.325]
COD
2232199
C12H9F2N3O
data_[H36C48N12O4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.6067] _cell_length_b [11.4840] _cell_length_c [11.9127] _cell_angle_alpha [73.6520] _cell_angle_beta [84.2020] _cell_angle_gamma [69.2600] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H9C12N3OF2] _chemical_formula_sum '[H36 C48 N12 O4 F8]' _cell_volume [1179.3883] _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 0.0105 0.9507 0.6244 1.0 H H1 2 0.0851 0.4485 0.1102 1.0 H H2 2 0.0864 0.9871 0.7204 1.0 H H3 2 0.0900 0.7320 0.7342 1.0 H H4 2 0.1660 0.7684 0.8303 1.0 H H5 2 0.1865 0.1442 0.4704 1.0 H H6 2 0.2151 0.8033 0.0969 1.0 H H7 2 0.2371 0.6190 0.5847 1.0 H H8 2 0.2460 0.4866 0.3900 1.0 H H9 2 0.2475 0.1070 0.2042 1.0 H H10 2 0.2797 0.8479 0.2904 1.0 H H11 2 0.3093 0.0106 0.9154 1.0 H H12 2 0.3102 0.4597 0.0302 1.0 H H13 2 0.3311 0.2709 0.6587 1.0 H H14 2 0.4179 0.0545 0.3970 1.0 H H15 2 0.4180 0.1342 0.7520 1.0 H H16 2 0.4183 0.3825 0.7597 1.0 H H17 2 0.4949 0.7541 0.1470 1.0 C C18 2 0.0094 0.6215 0.1476 1.0 C C19 2 0.0544 0.7240 0.1435 1.0 C C20 2 0.0889 0.9228 0.6814 1.0 C C21 2 0.1099 0.5209 0.1059 1.0 C C22 2 0.1360 0.3893 0.8051 1.0 C C23 2 0.1380 0.7875 0.7494 1.0 C C24 2 0.1876 0.7330 0.0983 1.0 C C25 2 0.1990 0.3217 0.4371 1.0 C C26 2 0.2382 0.8336 0.6561 1.0 C C27 2 0.2443 0.5265 0.0588 1.0 C C28 2 0.2466 0.1939 0.4400 1.0 C C29 2 0.2467 0.6899 0.5274 1.0 C C30 2 0.2594 0.1117 0.1247 1.0 C C31 2 0.2694 0.8149 0.3704 1.0 C C32 2 0.2762 0.2753 0.8360 1.0 C C33 2 0.2783 0.6334 0.0552 1.0 C C34 2 0.2818 0.3993 0.3925 1.0 C C35 2 0.2926 0.0573 0.9707 1.0 C C36 2 0.3673 0.2265 0.7379 1.0 C C37 2 0.3729 0.8500 0.6923 1.0 C C38 2 0.3848 0.1411 0.3968 1.0 C C39 2 0.4206 0.3419 0.3513 1.0 C C40 2 0.4212 0.2958 0.8006 1.0 C C41 2 0.4775 0.2129 0.3525 1.0 N N42 2 0.2508 0.7961 0.5491 1.0 N N43 2 0.2518 0.2195 0.0461 1.0 N N44 2 0.2577 0.6978 0.4158 1.0 N N45 2 0.2655 0.8796 0.4455 1.0 N N46 2 0.2731 0.1822 0.9450 1.0 N N47 2 0.2856 0.0080 0.0834 1.0 O O48 2 0.1425 0.4910 0.7441 1.0 O O49 2 0.3590 0.9191 0.7564 1.0 F F50 2 0.0361 0.1806 0.8101 1.0 F F51 2 0.0638 0.3733 0.4820 1.0 F F52 2 0.4095 0.6422 0.0069 1.0 F F53 2 0.4957 0.5841 0.6971 1.0 ]
[0.282,0.28,0.316,0.218,0.181,0.173,0.219,0.215,0.371,0.262,0.19,0.16,0.229,0.384,0.261,0.269,0.275,0.343,0.445,0.286,1.0,0.339,0.306,0.262,0.229,0.209,0.204,0.16,0.139,0.133,0.129,0.127,0.113,0.113,0.109,0.108,0.104,0.086,0.083,0.083]
COD
2233999
C20H18BrN3O2
data_[H72C80Br4N12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7065] _cell_length_b [11.7982] _cell_length_c [17.5954] _cell_angle_alpha [90.0000] _cell_angle_beta [101.5360] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H18C20BrN3O2] _chemical_formula_sum '[H72 C80 Br4 N12 O8]' _cell_volume [1770.9064] _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 0.0014 0.7199 0.0987 1.0 H H1 4 0.0418 0.6172 0.3877 1.0 H H2 4 0.0427 0.7279 0.1914 1.0 H H3 4 0.0893 0.1377 0.7361 1.0 H H4 4 0.1024 0.6472 0.5254 1.0 H H5 4 0.1046 0.5707 0.9896 1.0 H H6 4 0.1065 0.2062 0.8565 1.0 H H7 4 0.1370 0.6263 0.3190 1.0 H H8 4 0.1978 0.6922 0.3989 1.0 H H9 4 0.2180 0.5100 0.6940 1.0 H H10 4 0.3254 0.0037 0.4504 1.0 H H11 4 0.3267 0.5740 0.2295 1.0 H H12 4 0.3299 0.5578 0.0981 1.0 H H13 4 0.3453 0.0013 0.3208 1.0 H H14 4 0.4090 0.1490 0.0750 1.0 H H15 4 0.4249 0.1349 0.7617 1.0 H H16 4 0.4486 0.7293 0.2994 1.0 H H17 4 0.4558 0.6932 0.0351 1.0 C C18 4 0.0010 0.7306 0.6434 1.0 C C19 4 0.0032 0.1109 0.6985 1.0 C C20 4 0.0089 0.1110 0.6206 1.0 C C21 4 0.1018 0.6283 0.6381 1.0 C C22 4 0.1116 0.5696 0.9364 1.0 C C23 4 0.1320 0.5704 0.7795 1.0 C C24 4 0.1439 0.6012 0.5690 1.0 C C25 4 0.1464 0.6231 0.3754 1.0 C C26 4 0.2418 0.5222 0.4069 1.0 C C27 4 0.2420 0.5269 0.9128 1.0 C C28 4 0.2435 0.5109 0.5573 1.0 C C29 4 0.2537 0.5276 0.8356 1.0 C C30 4 0.2809 0.0196 0.9848 1.0 C C31 4 0.3772 0.1140 0.9803 1.0 C C32 4 0.3778 0.6298 0.2045 1.0 C C33 4 0.3804 0.6204 0.1265 1.0 C C34 4 0.4505 0.7218 0.2458 1.0 C C35 4 0.4552 0.7005 0.0888 1.0 C C36 4 0.4707 0.2083 0.8686 1.0 C C37 4 0.4743 0.1978 0.7904 1.0 Br Br38 4 0.1879 0.1733 0.5888 1.0 N N39 4 0.1528 0.5638 0.7023 1.0 N N40 4 0.3061 0.0409 0.8591 1.0 N N41 4 0.3917 0.1259 0.9052 1.0 O O42 4 0.3101 0.0524 0.1167 1.0 O O43 4 0.4430 0.1780 0.0380 1.0 ]
[0.229,0.283,0.301,0.197,0.278,0.286,0.346,0.278,0.277,0.443,0.456,0.314,0.442,0.356,0.528,0.387,0.551,0.533,0.217,0.222,1.0,0.996,0.873,0.869,0.782,0.76,0.685,0.645,0.59,0.58,0.57,0.512,0.49,0.479,0.476,0.474,0.471,0.468,0.468,0.465]
COD
2203691
C15H13NO3
data_[H52C60N4O12] 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 [10.0014] _cell_length_b [14.4188] _cell_length_c [8.8212] _cell_angle_alpha [90.0000] _cell_angle_beta [104.4130] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H13C15NO3] _chemical_formula_sum '[H52 C60 N4 O12]' _cell_volume [1232.0524] _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 0.0143 0.6253 0.4700 1.0 H H1 4 0.0340 0.0681 0.7150 1.0 H H2 4 0.0620 0.1703 0.7320 1.0 H H3 4 0.0770 0.6306 0.7540 1.0 H H4 4 0.1459 0.6360 0.2867 1.0 H H5 4 0.2014 0.1280 0.5670 1.0 H H6 4 0.2480 0.0318 0.9340 1.0 H H7 4 0.2972 0.7092 0.6574 1.0 H H8 4 0.3346 0.1171 0.3820 1.0 H H9 4 0.3578 0.5833 0.8295 1.0 H H10 4 0.3670 0.5550 0.1680 1.0 H H11 4 0.3891 0.2077 0.1498 1.0 H H12 4 0.4310 0.7404 0.4773 1.0 C C13 4 0.0121 0.6253 0.8101 1.0 C C14 4 0.0148 0.1328 0.4073 1.0 C C15 4 0.0310 0.1272 0.1399 1.0 C C16 4 0.0474 0.6339 0.2534 1.0 C C17 4 0.0751 0.6327 0.9819 1.0 C C18 4 0.1574 0.1278 0.4555 1.0 C C19 4 0.1736 0.1224 0.1894 1.0 C C20 4 0.2373 0.1235 0.3486 1.0 C C21 4 0.3566 0.1559 0.0745 1.0 C C22 4 0.3744 0.6711 0.6530 1.0 C C23 4 0.3991 0.0633 0.8555 1.0 C C24 4 0.4109 0.5973 0.7559 1.0 C C25 4 0.4362 0.1373 0.9598 1.0 C C26 4 0.4497 0.6908 0.5462 1.0 C C27 4 0.4775 0.0433 0.7488 1.0 N N28 4 0.2485 0.1095 0.0743 1.0 O O29 4 0.1999 0.6367 0.0305 1.0 O O30 4 0.2901 0.0075 0.8510 1.0 O O31 4 0.4441 0.5302 0.1501 1.0 ]
[0.412,0.362,0.267,0.457,0.448,0.438,0.293,0.878,0.308,0.185,0.595,0.269,0.84,0.494,0.29,0.925,0.541,0.245,0.231,0.638,1.0,0.759,0.499,0.354,0.309,0.233,0.192,0.171,0.143,0.135,0.123,0.121,0.119,0.118,0.118,0.115,0.111,0.104,0.101,0.096]
COD
2228546
C13H20O2Sn
data_[Sn4H80C52O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.0872] _cell_length_b [10.0385] _cell_length_c [13.2736] _cell_angle_alpha [90.0000] _cell_angle_beta [103.8280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnH20C13O2] _chemical_formula_sum '[Sn4 H80 C52 O8]' _cell_volume [1434.5197] _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 0.4440 0.0980 0.7015 1.0 H H1 4 0.0613 0.6148 0.4460 1.0 H H2 4 0.0656 0.5882 0.0558 1.0 H H3 4 0.0713 0.1188 0.7302 1.0 H H4 4 0.1168 0.5843 0.7288 1.0 H H5 4 0.1252 0.0568 0.4067 1.0 H H6 4 0.1479 0.5975 0.3693 1.0 H H7 4 0.1755 0.5182 0.4740 1.0 H H8 4 0.1917 0.2023 0.2974 1.0 H H9 4 0.1929 0.7009 0.9642 1.0 H H10 4 0.2457 0.2187 0.5952 1.0 H H11 4 0.2668 0.6324 0.6403 1.0 H H12 4 0.3096 0.7059 0.4829 1.0 H H13 4 0.3437 0.1713 0.1416 1.0 H H14 4 0.3504 0.0279 0.2986 1.0 H H15 4 0.3542 0.2497 0.0419 1.0 H H16 4 0.3570 0.0200 0.8564 1.0 H H17 4 0.3627 0.5896 0.8782 1.0 H H18 4 0.4208 0.1587 0.8857 1.0 H H19 4 0.4380 0.0422 0.4098 1.0 H H20 4 0.4981 0.5292 0.6046 1.0 C C21 4 0.0383 0.6485 0.0987 1.0 C C22 4 0.0441 0.1780 0.7740 1.0 C C23 4 0.0690 0.6579 0.7016 1.0 C C24 4 0.0759 0.1288 0.3784 1.0 C C25 4 0.1123 0.7445 0.6380 1.0 C C26 4 0.1157 0.2158 0.3139 1.0 C C27 4 0.1453 0.6008 0.4410 1.0 C C28 4 0.2271 0.7154 0.4948 1.0 C C29 4 0.2370 0.7198 0.6119 1.0 C C30 4 0.3315 0.2440 0.6071 1.0 C C31 4 0.3322 0.6777 0.1636 1.0 C C32 4 0.4062 0.5185 0.8539 1.0 C C33 4 0.4289 0.0731 0.8558 1.0 O O34 4 0.3125 0.5565 0.1330 1.0 O O35 4 0.4253 0.7100 0.2318 1.0 ]
[0.249,0.153,0.461,0.431,0.236,0.489,0.509,0.267,0.509,0.237,0.401,0.292,0.626,0.58,0.196,0.219,0.098,0.477,0.367,0.215,1.0,0.513,0.494,0.437,0.375,0.364,0.326,0.313,0.309,0.308,0.302,0.299,0.29,0.288,0.288,0.285,0.273,0.268,0.259,0.257]
COD
2221278
C17H15CuN7O5
data_[Cu4H60C68N28O20] 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 [21.5103] _cell_length_b [8.7883] _cell_length_c [9.9195] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7460] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuH15C17N7O5] _chemical_formula_sum '[Cu4 H60 C68 N28 O20]' _cell_volume [1835.9054] _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 0.2524 0.1579 0.7635 1.0 H H1 4 0.0239 0.5325 0.2978 1.0 H H2 4 0.0323 0.7327 0.5107 1.0 H H3 4 0.0717 0.2132 0.9599 1.0 H H4 4 0.1278 0.5150 0.2671 1.0 H H5 4 0.1950 0.0073 0.1375 1.0 H H6 4 0.2038 0.6180 0.5305 1.0 H H7 4 0.2162 0.6469 0.1187 1.0 H H8 4 0.2471 0.5456 0.8914 1.0 H H9 4 0.2605 0.5104 0.5928 1.0 H H10 4 0.2907 0.6899 0.9187 1.0 H H11 4 0.3121 0.5486 0.8431 1.0 H H12 4 0.3799 0.5178 0.2932 1.0 H H13 4 0.4299 0.1448 0.5277 1.0 H H14 4 0.4660 0.6688 0.0018 1.0 H H15 4 0.4839 0.5419 0.2634 1.0 C C16 4 0.0001 0.7125 0.9546 1.0 C C17 4 0.0132 0.6179 0.8521 1.0 C C18 4 0.0340 0.0317 0.7309 1.0 C C19 4 0.0622 0.2236 0.5282 1.0 C C20 4 0.0960 0.0428 0.7127 1.0 C C21 4 0.1111 0.1412 0.6121 1.0 C C22 4 0.1847 0.2152 0.4849 1.0 C C23 4 0.2243 0.5640 0.6115 1.0 C C24 4 0.2364 0.6808 0.2053 1.0 C C25 4 0.2764 0.6086 0.8554 1.0 C C26 4 0.3196 0.2409 0.5316 1.0 C C27 4 0.3937 0.1743 0.9099 1.0 C C28 4 0.4104 0.0528 0.8325 1.0 C C29 4 0.4406 0.2230 0.4735 1.0 C C30 4 0.4725 0.0381 0.8148 1.0 C C31 4 0.4825 0.6449 0.6250 1.0 C C32 4 0.4971 0.7369 0.0437 1.0 N N33 4 0.0781 0.6095 0.8299 1.0 N N34 4 0.1747 0.1539 0.5989 1.0 N N35 4 0.1977 0.2321 0.8871 1.0 N N36 4 0.2449 0.6717 0.7233 1.0 N N37 4 0.3060 0.1818 0.6264 1.0 N N38 4 0.3297 0.1913 0.9214 1.0 N N39 4 0.4177 0.6318 0.6487 1.0 O O40 4 0.0887 0.5269 0.7378 1.0 O O41 4 0.1192 0.6863 0.9033 1.0 O O42 4 0.2539 0.5832 0.2969 1.0 O O43 4 0.3810 0.7380 0.6125 1.0 O O44 4 0.4033 0.5161 0.7052 1.0 ]
[0.22,0.6,0.921,0.556,0.441,0.735,0.52,0.363,0.188,0.39,0.544,0.666,0.767,0.944,0.666,0.665,0.746,0.372,0.738,0.944,1.0,0.819,0.72,0.698,0.679,0.678,0.66,0.658,0.648,0.628,0.616,0.608,0.58,0.578,0.555,0.541,0.529,0.519,0.505,0.5]
COD
2216942
C18H24N4O11Zn
data_[Zn4H96C72N16O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.1752] _cell_length_b [11.9066] _cell_length_c [13.6902] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5670] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZnH24C18N4O11] _chemical_formula_sum '[Zn4 H96 C72 N16 O44]' _cell_volume [2111.1858] _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 0.1579 0.5863 0.1627 1.0 H H1 4 0.0123 0.5349 0.5895 1.0 H H2 4 0.0338 0.5873 0.8662 1.0 H H3 4 0.0892 0.1062 0.2064 1.0 H H4 4 0.0898 0.0932 0.4331 1.0 H H5 4 0.1637 0.0777 0.9620 1.0 H H6 4 0.1826 0.6133 0.9797 1.0 H H7 4 0.2171 0.5083 0.0041 1.0 H H8 4 0.2534 0.1899 0.2377 1.0 H H9 4 0.2960 0.7137 0.3754 1.0 H H10 4 0.3222 0.0028 0.1486 1.0 H H11 4 0.3469 0.6436 0.3084 1.0 H H12 4 0.3491 0.0939 0.1065 1.0 H H13 4 0.3555 0.5529 0.4589 1.0 H H14 4 0.3609 0.7121 0.5616 1.0 H H15 4 0.3869 0.6129 0.9588 1.0 H H16 4 0.3933 0.6696 0.7962 1.0 H H17 4 0.4406 0.5516 0.1948 1.0 H H18 4 0.4420 0.2480 0.4767 1.0 H H19 4 0.4602 0.6358 0.6014 1.0 H H20 4 0.4610 0.0668 0.2669 1.0 H H21 4 0.4689 0.5798 0.4384 1.0 H H22 4 0.4926 0.7463 0.8347 1.0 H H23 4 0.4941 0.1777 0.4108 1.0 H H24 4 0.4992 0.0886 0.5616 1.0 C C25 4 0.0094 0.2484 0.6677 1.0 C C26 4 0.0105 0.1108 0.9147 1.0 C C27 4 0.0247 0.1333 0.6564 1.0 C C28 4 0.0594 0.6978 0.6097 1.0 C C29 4 0.0694 0.1698 0.4275 1.0 C C30 4 0.0963 0.1849 0.1986 1.0 C C31 4 0.0985 0.7034 0.3479 1.0 C C32 4 0.1144 0.1361 0.9456 1.0 C C33 4 0.1452 0.2480 0.9521 1.0 C C34 4 0.1729 0.6742 0.6485 1.0 C C35 4 0.1933 0.2343 0.2177 1.0 C C36 4 0.2009 0.1504 0.7073 1.0 C C37 4 0.2582 0.2212 0.4793 1.0 C C38 4 0.3044 0.0908 0.7340 1.0 C C39 4 0.4042 0.6141 0.4511 1.0 C C40 4 0.4265 0.6834 0.5455 1.0 C C41 4 0.4275 0.7175 0.8517 1.0 C C42 4 0.4510 0.6488 0.9463 1.0 N N43 4 0.0307 0.6936 0.1036 1.0 N N44 4 0.1178 0.0850 0.6758 1.0 N N45 4 0.3586 0.6863 0.3654 1.0 N N46 4 0.4951 0.7207 0.0323 1.0 O O47 4 0.1102 0.6102 0.3087 1.0 O O48 4 0.1706 0.7390 0.8975 1.0 O O49 4 0.1819 0.5606 0.0181 1.0 O O50 4 0.2001 0.5746 0.6520 1.0 O O51 4 0.2298 0.7412 0.1749 1.0 O O52 4 0.2841 0.1202 0.4801 1.0 O O53 4 0.3005 0.5168 0.2224 1.0 O O54 4 0.3205 0.1974 0.9968 1.0 O O55 4 0.3714 0.0443 0.1462 1.0 O O56 4 0.3820 0.1464 0.7638 1.0 O O57 4 0.4949 0.5776 0.1833 1.0 ]
[0.306,0.329,0.339,0.483,0.446,0.516,0.168,0.221,0.533,0.652,0.245,0.141,0.342,0.683,0.44,0.152,0.249,0.508,0.465,0.519,1.0,0.5,0.404,0.263,0.255,0.25,0.244,0.223,0.214,0.202,0.185,0.18,0.178,0.177,0.173,0.169,0.161,0.159,0.159,0.146]
COD
2204476
C24H31NO4
data_[H124C96N4O16] 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 [9.7793] _cell_length_b [11.3997] _cell_length_c [19.1470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H31C24NO4] _chemical_formula_sum '[H124 C96 N4 O16]' _cell_volume [2134.5284] _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 0.0080 0.7225 0.6135 1.0 H H1 4 0.0105 0.3850 0.9668 1.0 H H2 4 0.0172 0.6363 0.3617 1.0 H H3 4 0.0246 0.5277 0.8675 1.0 H H4 4 0.0428 0.2458 0.4819 1.0 H H5 4 0.0447 0.9506 0.0856 1.0 H H6 4 0.0454 0.7227 0.1597 1.0 H H7 4 0.0455 0.6196 0.5600 1.0 H H8 4 0.0535 0.8031 0.4739 1.0 H H9 4 0.0555 0.9985 0.7032 1.0 H H10 4 0.0700 0.9559 0.1683 1.0 H H11 4 0.0740 0.3423 0.2510 1.0 H H12 4 0.0801 0.3981 0.6524 1.0 H H13 4 0.0903 0.1110 0.8936 1.0 H H14 4 0.1033 0.7837 0.0480 1.0 H H15 4 0.1103 0.1197 0.2554 1.0 H H16 4 0.1162 0.3505 0.1036 1.0 H H17 4 0.1255 0.9720 0.6293 1.0 H H18 4 0.1285 0.1698 0.0136 1.0 H H19 4 0.1355 0.5788 0.4081 1.0 H H20 4 0.1666 0.7366 0.8018 1.0 H H21 4 0.1723 0.5793 0.6830 1.0 H H22 4 0.1761 0.3618 0.3911 1.0 H H23 4 0.1846 0.9302 0.9039 1.0 H H24 4 0.1975 0.2528 0.9562 1.0 H H25 4 0.2062 0.7928 0.9169 1.0 H H26 4 0.2064 0.4110 0.0438 1.0 H H27 4 0.2096 0.7514 0.3100 1.0 H H28 4 0.2128 0.1138 0.4635 1.0 H H29 4 0.2170 0.7477 0.7226 1.0 H H30 4 0.2455 0.9287 0.7827 1.0 C C31 4 0.0012 0.4564 0.3685 1.0 C C32 4 0.0290 0.7252 0.0524 1.0 C C33 4 0.0295 0.1644 0.9189 1.0 C C34 4 0.0315 0.2333 0.3741 1.0 C C35 4 0.0335 0.3308 0.0054 1.0 C C36 4 0.0558 0.0155 0.3738 1.0 C C37 4 0.0654 0.0257 0.6549 1.0 C C38 4 0.0819 0.5697 0.3646 1.0 C C39 4 0.0846 0.6070 0.0348 1.0 C C40 4 0.0971 0.3516 0.3585 1.0 C C41 4 0.1089 0.2261 0.9755 1.0 C C42 4 0.1117 0.3978 0.0603 1.0 C C43 4 0.1256 0.1454 0.6547 1.0 C C44 4 0.1302 0.1308 0.3634 1.0 C C45 4 0.1412 0.4046 0.6908 1.0 C C46 4 0.1534 0.3549 0.2831 1.0 C C47 4 0.1772 0.3077 0.7294 1.0 C C48 4 0.1780 0.5749 0.3030 1.0 C C49 4 0.1860 0.1344 0.2887 1.0 C C50 4 0.1966 0.5120 0.7095 1.0 C C51 4 0.2135 0.4743 0.2655 1.0 C C52 4 0.2338 0.6832 0.2843 1.0 C C53 4 0.2480 0.7476 0.7718 1.0 C C54 4 0.2489 0.1303 0.4168 1.0 N N55 4 0.0477 0.5117 0.0760 1.0 O O56 4 0.0877 0.9260 0.3434 1.0 O O57 4 0.1206 0.1950 0.7180 1.0 O O58 4 0.1609 0.5914 0.9855 1.0 O O59 4 0.1711 0.1958 0.6041 1.0 ]
[0.226,0.219,0.289,0.177,0.556,0.245,0.439,0.333,0.184,0.486,0.142,0.27,0.223,0.545,0.132,0.383,0.253,0.541,0.489,0.762,1.0,0.995,0.772,0.606,0.556,0.552,0.513,0.459,0.445,0.299,0.266,0.26,0.244,0.23,0.212,0.173,0.158,0.156,0.152,0.152]
COD
2237585
C65H80B2N4O2
data_[B8H320C260N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [19.8630] _cell_length_b [18.3212] _cell_length_c [16.5349] _cell_angle_alpha [90.0000] _cell_angle_beta [110.7630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [B2H80C65(N2O)2] _chemical_formula_sum '[B8 H320 C260 N16 O8]' _cell_volume [5626.4880] _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 0.0876 0.2235 0.9232 1.0 B B1 4 0.4364 0.7130 0.5915 1.0 H H2 4 0.0006 0.2090 0.5021 1.0 H H3 4 0.0010 0.5437 0.3339 1.0 H H4 4 0.0142 0.6798 0.3212 1.0 H H5 4 0.0276 0.6393 0.8622 1.0 H H6 4 0.0317 0.5065 0.1017 1.0 H H7 4 0.0353 0.6696 0.4233 1.0 H H8 4 0.0376 0.6486 0.5857 1.0 H H9 4 0.0423 0.0353 0.3197 1.0 H H10 4 0.0519 0.5291 0.4320 1.0 H H11 4 0.0531 0.5949 0.0117 1.0 H H12 4 0.0632 0.1971 0.7481 1.0 H H13 4 0.0709 0.0833 0.9822 1.0 H H14 4 0.0730 0.0034 0.8543 1.0 H H15 4 0.0779 0.6683 0.2288 1.0 H H16 4 0.0879 0.7132 0.3863 1.0 H H17 4 0.0937 0.1503 0.3312 1.0 H H18 4 0.1086 0.0291 0.1178 1.0 H H19 4 0.1183 0.7440 0.2627 1.0 H H20 4 0.1240 0.5847 0.8355 1.0 H H21 4 0.1290 0.5913 0.6960 1.0 H H22 4 0.1397 0.0517 0.5640 1.0 H H23 4 0.1426 0.6936 0.1989 1.0 H H24 4 0.1463 0.2228 0.5913 1.0 H H25 4 0.1589 0.1256 0.8499 1.0 H H26 4 0.1597 0.6912 0.5806 1.0 H H27 4 0.1606 0.0961 0.6528 1.0 H H28 4 0.1645 0.0992 0.2421 1.0 H H29 4 0.1731 0.0376 0.9553 1.0 H H30 4 0.1812 0.2243 0.2273 1.0 H H31 4 0.1895 0.5720 0.0645 1.0 H H32 4 0.1915 0.5346 0.5138 1.0 H H33 4 0.1917 0.7224 0.9963 1.0 H H34 4 0.2023 0.1775 0.4658 1.0 H H35 4 0.2148 0.0942 0.6007 1.0 H H36 4 0.2306 0.5369 0.3700 1.0 H H37 4 0.2454 0.6046 0.1525 1.0 H H38 4 0.2479 0.6116 0.6681 1.0 H H39 4 0.2487 0.0332 0.3980 1.0 H H40 4 0.2487 0.1154 0.0625 1.0 H H41 4 0.2522 0.5489 0.9323 1.0 H H42 4 0.2581 0.7234 0.3305 1.0 H H43 4 0.2663 0.6441 0.2944 1.0 H H44 4 0.2670 0.1292 0.8256 1.0 H H45 4 0.2672 0.0502 0.1309 1.0 H H46 4 0.2718 0.5464 0.0979 1.0 H H47 4 0.2810 0.6553 0.3952 1.0 H H48 4 0.3005 0.0471 0.9760 1.0 H H49 4 0.3095 0.1726 0.4394 1.0 H H50 4 0.3100 0.7133 0.0029 1.0 H H51 4 0.3114 0.1994 0.1748 1.0 H H52 4 0.3154 0.5190 0.5438 1.0 H H53 4 0.3194 0.6444 0.8629 1.0 H H54 4 0.3195 0.0045 0.4731 1.0 H H55 4 0.3301 0.1344 0.2440 1.0 H H56 4 0.3417 0.2320 0.8656 1.0 H H57 4 0.3470 0.1883 0.0458 1.0 H H58 4 0.3475 0.0919 0.7497 1.0 H H59 4 0.3588 0.1104 0.6148 1.0 H H60 4 0.3662 0.6209 0.6739 1.0 H H61 4 0.3791 0.6073 0.8319 1.0 H H62 4 0.3863 0.6027 0.9313 1.0 H H63 4 0.3892 0.6556 0.1421 1.0 H H64 4 0.3920 0.0249 0.2206 1.0 H H65 4 0.3931 0.1851 0.2361 1.0 H H66 4 0.3940 0.1195 0.0381 1.0 H H67 4 0.4113 0.5554 0.3032 1.0 H H68 4 0.4132 0.6827 0.2978 1.0 H H69 4 0.4198 0.0224 0.1409 1.0 H H70 4 0.4233 0.5343 0.1423 1.0 H H71 4 0.4244 0.0019 0.9347 1.0 H H72 4 0.4255 0.0938 0.4558 1.0 H H73 4 0.4272 0.7480 0.9202 1.0 H H74 4 0.4277 0.1789 0.1125 1.0 H H75 4 0.4356 0.1339 0.8751 1.0 H H76 4 0.4396 0.5675 0.5571 1.0 H H77 4 0.4511 0.7115 0.7657 1.0 H H78 4 0.4554 0.0781 0.2189 1.0 H H79 4 0.4598 0.2151 0.4560 1.0 H H80 4 0.4612 0.1701 0.6087 1.0 H H81 4 0.4849 0.0020 0.4087 1.0 C C82 4 0.0095 0.1742 0.4646 1.0 C C83 4 0.0104 0.5534 0.0968 1.0 C C84 4 0.0226 0.6058 0.0433 1.0 C C85 4 0.0249 0.1750 0.7608 1.0 C C86 4 0.0256 0.1784 0.8459 1.0 C C87 4 0.0297 0.6407 0.8057 1.0 C C88 4 0.0334 0.0706 0.3568 1.0 C C89 4 0.0345 0.6466 0.6417 1.0 C C90 4 0.0510 0.5380 0.3731 1.0 C C91 4 0.0541 0.6724 0.3760 1.0 C C92 4 0.0546 0.1939 0.4192 1.0 C C93 4 0.0645 0.1395 0.3645 1.0 C C94 4 0.0871 0.6087 0.7903 1.0 C C95 4 0.0896 0.6123 0.7076 1.0 C C96 4 0.0943 0.1126 0.0316 1.0 C C97 4 0.1050 0.1867 0.0193 1.0 C C98 4 0.1163 0.0799 0.1129 1.0 C C99 4 0.1244 0.6936 0.2468 1.0 C C100 4 0.1381 0.2265 0.0956 1.0 C C101 4 0.1492 0.1211 0.1865 1.0 C C102 4 0.1561 0.6028 0.3634 1.0 C C103 4 0.1595 0.1950 0.1774 1.0 C C104 4 0.1653 0.2250 0.9074 1.0 C C105 4 0.1794 0.0661 0.6165 1.0 C C106 4 0.1886 0.1676 0.8676 1.0 C C107 4 0.2063 0.5045 0.4732 1.0 C C108 4 0.2079 0.6944 0.5825 1.0 C C109 4 0.2140 0.2166 0.4354 1.0 C C110 4 0.2144 0.5005 0.1653 1.0 C C111 4 0.2272 0.7458 0.5332 1.0 C C112 4 0.2318 0.5611 0.1158 1.0 C C113 4 0.2515 0.6709 0.3366 1.0 C C114 4 0.2535 0.1694 0.8528 1.0 C C115 4 0.2603 0.6477 0.6347 1.0 C C116 4 0.2787 0.2137 0.4203 1.0 C C117 4 0.2801 0.5091 0.9200 1.0 C C118 4 0.2831 0.0227 0.0183 1.0 C C119 4 0.2838 0.0761 0.0889 1.0 C C120 4 0.2983 0.7489 0.0376 1.0 C C121 4 0.2984 0.2296 0.8776 1.0 C C122 4 0.3103 0.5336 0.8535 1.0 C C123 4 0.3313 0.6538 0.6381 1.0 C C124 4 0.3469 0.1618 0.2039 1.0 C C125 4 0.3524 0.6029 0.8714 1.0 C C126 4 0.3535 0.7062 0.5911 1.0 C C127 4 0.3836 0.1530 0.0784 1.0 C C128 4 0.3884 0.1164 0.7462 1.0 C C129 4 0.3951 0.1271 0.6663 1.0 C C130 4 0.4105 0.0541 0.1834 1.0 C C131 4 0.4173 0.5835 0.3535 1.0 C C132 4 0.4183 0.6588 0.3507 1.0 C C133 4 0.4251 0.5498 0.4313 1.0 C C134 4 0.4266 0.6438 0.1211 1.0 C C135 4 0.4269 0.7003 0.4244 1.0 C C136 4 0.4339 0.5919 0.5044 1.0 C C137 4 0.4349 0.6685 0.5044 1.0 C C138 4 0.4416 0.1416 0.8212 1.0 C C139 4 0.4470 0.5709 0.1216 1.0 C C140 4 0.4556 0.1626 0.6628 1.0 C C141 4 0.4591 0.7004 0.0910 1.0 C C142 4 0.4637 0.1060 0.4364 1.0 C C143 4 0.4847 0.1787 0.4365 1.0 C C144 4 0.4920 0.6872 0.7616 1.0 C C145 4 0.4965 0.6779 0.6793 1.0 C C146 4 0.4984 0.0517 0.4079 1.0 N N147 4 0.0913 0.6044 0.3720 1.0 N N148 4 0.1758 0.6560 0.3213 1.0 N N149 4 0.2021 0.5479 0.3974 1.0 N N150 4 0.3563 0.1107 0.1376 1.0 O O151 4 0.2301 0.5048 0.2426 1.0 O O152 4 0.3010 0.0015 0.2884 1.0 ]
[0.355,0.375,0.311,0.455,0.144,0.53,0.388,0.56,0.325,0.299,0.492,0.336,0.501,0.17,0.24,0.617,0.21,0.417,0.231,0.299,1.0,0.997,0.948,0.868,0.744,0.733,0.702,0.693,0.682,0.637,0.626,0.625,0.618,0.614,0.603,0.571,0.559,0.556,0.533,0.526]
COD
2236966
C4H6CuN8
data_[Cu2H12C8N16] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1310] _cell_length_b [9.6301] _cell_length_c [7.2162] _cell_angle_alpha [90.0000] _cell_angle_beta [113.7820] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuH6(CN2)4] _chemical_formula_sum '[Cu2 H12 C8 N16]' _cell_volume [453.4735] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 H H1 4 0.2810 0.6620 0.5900 1.0 H H2 4 0.2830 0.5830 0.4280 1.0 H H3 4 0.3510 0.5280 0.6290 1.0 C C4 4 0.1250 0.2061 0.4074 1.0 C C5 4 0.2567 0.5070 0.0168 1.0 N N6 4 0.0903 0.1789 0.9206 1.0 N N7 4 0.1511 0.0777 0.3688 1.0 N N8 4 0.2685 0.5835 0.5449 1.0 N N9 4 0.3460 0.5905 0.1341 1.0 ]
[0.205,0.297,0.368,0.193,0.613,0.255,0.254,0.344,0.255,0.345,0.391,0.665,0.365,0.773,0.486,0.446,0.368,0.504,0.54,0.351,1.0,0.662,0.454,0.379,0.377,0.36,0.352,0.352,0.349,0.333,0.322,0.319,0.317,0.295,0.294,0.291,0.278,0.276,0.267,0.259]
COD
2241097
C48H68Cu4N4O24
data_[Cu16H272C192N16O96] 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 [I4_1/a] _cell_length_a [18.7108] _cell_length_b [18.7108] _cell_length_c [15.3800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [CuH17C12NO6] _chemical_formula_sum '[Cu16 H272 C192 N16 O96]' _cell_volume [5384.4463] _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 [ Cu Cu0 16 0.0208 0.0897 0.4340 1.0 H H1 16 0.0100 0.0527 0.8751 1.0 H H2 16 0.0285 0.1339 0.0572 1.0 H H3 16 0.0314 0.8232 0.5849 1.0 H H4 16 0.0341 0.0467 0.7351 1.0 H H5 16 0.0361 0.2751 0.5056 1.0 H H6 16 0.0433 0.1532 0.6263 1.0 H H7 16 0.0494 0.2723 0.1834 1.0 H H8 16 0.0506 0.1247 0.7734 1.0 H H9 16 0.0908 0.3232 0.4507 1.0 H H10 16 0.0937 0.1596 0.2251 1.0 H H11 16 0.1179 0.1336 0.9527 1.0 H H12 16 0.1320 0.3410 0.7700 1.0 H H13 16 0.1363 0.8190 0.1898 1.0 H H14 16 0.1477 0.2492 0.5376 1.0 H H15 16 0.1490 0.3260 0.6760 1.0 H H16 16 0.1811 0.2816 0.1364 1.0 H H17 16 0.2012 0.2666 0.0369 1.0 C C18 16 0.0061 0.3629 0.6357 1.0 C C19 16 0.0120 0.2145 0.2864 1.0 C C20 16 0.0122 0.0895 0.7621 1.0 C C21 16 0.0142 0.2722 0.2279 1.0 C C22 16 0.0322 0.1725 0.0172 1.0 C C23 16 0.0392 0.2847 0.8948 1.0 C C24 16 0.0429 0.3781 0.5503 1.0 C C25 16 0.0624 0.1563 0.2736 1.0 C C26 16 0.0736 0.3123 0.5101 1.0 C C27 16 0.0845 0.1718 0.9547 1.0 C C28 16 0.0887 0.2270 0.8940 1.0 C C29 16 0.1839 0.8026 0.1719 1.0 N N30 16 0.0682 0.1012 0.3217 1.0 O O31 16 0.0035 0.4219 0.6923 1.0 O O32 16 0.0207 0.4299 0.4086 1.0 O O33 16 0.0448 0.3333 0.8345 1.0 O O34 16 0.1309 0.2862 0.5609 1.0 O O35 16 0.1377 0.2324 0.8293 1.0 O O36 16 0.1440 0.1613 0.4745 1.0 ]
[0.534,0.406,0.227,0.617,0.979,0.5,0.614,0.435,0.735,0.512,0.436,0.398,0.426,0.581,0.292,0.271,0.733,0.269,0.556,0.551,1.0,0.966,0.753,0.68,0.645,0.634,0.621,0.499,0.481,0.435,0.432,0.424,0.424,0.421,0.355,0.351,0.333,0.321,0.317,0.312]
COD
2224387
C10H12N2O5S
data_[H24C20S2N4O10] 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 [10.5479] _cell_length_b [5.1587] _cell_length_c [11.0157] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [H12C10SN2O5] _chemical_formula_sum '[H24 C20 S2 N4 O10]' _cell_volume [599.0331] _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 0.0225 0.6783 0.6107 1.0 H H1 2 0.0534 0.6766 0.0516 1.0 H H2 2 0.1205 0.0838 0.8312 1.0 H H3 2 0.1483 0.2683 0.2700 1.0 H H4 2 0.1837 0.0187 0.1012 1.0 H H5 2 0.3120 0.7220 0.4330 1.0 H H6 2 0.3243 0.6410 0.6870 1.0 H H7 2 0.3597 0.4880 0.0743 1.0 H H8 2 0.3790 0.0000 0.4060 1.0 H H9 2 0.3889 0.2183 0.8127 1.0 H H10 2 0.4187 0.9630 0.1186 1.0 H H11 2 0.4444 0.1370 0.2336 1.0 C C12 2 0.0075 0.5783 0.6789 1.0 C C13 2 0.0371 0.7776 0.1192 1.0 C C14 2 0.0665 0.2209 0.8109 1.0 C C15 2 0.0872 0.3736 0.7105 1.0 C C16 2 0.0941 0.1314 0.2501 1.0 C C17 2 0.1153 0.9813 0.1493 1.0 C C18 2 0.3505 0.5412 0.9159 1.0 C C19 2 0.3886 0.7715 0.2766 1.0 C C20 2 0.4010 0.4058 0.8045 1.0 C C21 2 0.4559 0.9649 0.2004 1.0 S S22 2 0.2245 0.3247 0.6272 1.0 N N23 2 0.3386 0.4939 0.6915 1.0 N N24 2 0.3616 0.8376 0.3886 1.0 O O25 2 0.2033 0.4371 0.5095 1.0 O O26 2 0.2621 0.0586 0.6369 1.0 O O27 2 0.2962 0.7446 0.9135 1.0 O O28 2 0.3590 0.5579 0.2357 1.0 O O29 2 0.3800 0.4065 0.0141 1.0 ]
[0.127,0.131,0.428,0.437,0.44,0.599,0.408,0.409,0.659,0.398,0.398,0.917,0.591,0.397,0.179,0.332,0.497,0.211,0.822,0.665,1.0,0.988,0.938,0.932,0.923,0.883,0.648,0.643,0.578,0.558,0.551,0.492,0.484,0.455,0.417,0.414,0.406,0.347,0.322,0.315]
COD
2217985
C19H17NO5
data_[H34C38N2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3897] _cell_length_b [8.1532] _cell_length_c [14.0023] _cell_angle_alpha [86.9170] _cell_angle_beta [83.3060] _cell_angle_gamma [82.4710] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H17C19NO5] _chemical_formula_sum '[H34 C38 N2 O10]' _cell_volume [830.0240] _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 0.0125 0.3060 0.5425 1.0 H H1 2 0.0303 0.1609 0.9552 1.0 H H2 2 0.0321 0.0103 0.8899 1.0 H H3 2 0.1064 0.0437 0.3030 1.0 H H4 2 0.1190 0.0500 0.4137 1.0 H H5 2 0.1284 0.7337 0.3694 1.0 H H6 2 0.1511 0.5600 0.4234 1.0 H H7 2 0.1533 0.8797 0.0785 1.0 H H8 2 0.1786 0.6078 0.0352 1.0 H H9 2 0.2600 0.0486 0.7102 1.0 H H10 2 0.2666 0.1710 0.1810 1.0 H H11 2 0.2889 0.0802 0.3399 1.0 H H12 2 0.2910 0.8276 0.8184 1.0 H H13 2 0.3282 0.0074 0.5476 1.0 H H14 2 0.3867 0.1873 0.0207 1.0 H H15 2 0.4258 0.7471 0.4944 1.0 H H16 2 0.4558 0.5237 0.6017 1.0 C C17 2 0.0240 0.8792 0.0966 1.0 C C18 2 0.0515 0.5183 0.2598 1.0 C C19 2 0.0640 0.6488 0.4026 1.0 C C20 2 0.0733 0.6129 0.1741 1.0 C C21 2 0.1226 0.3522 0.2616 1.0 C C22 2 0.1573 0.0968 0.3514 1.0 C C23 2 0.1654 0.5438 0.0920 1.0 C C24 2 0.2174 0.2820 0.1793 1.0 C C25 2 0.2390 0.3772 0.0943 1.0 C C26 2 0.2996 0.9427 0.6885 1.0 C C27 2 0.3176 0.8105 0.7529 1.0 C C28 2 0.3399 0.2976 0.0104 1.0 C C29 2 0.3402 0.9181 0.5916 1.0 C C30 2 0.3748 0.6523 0.7219 1.0 C C31 2 0.3759 0.3591 0.9201 1.0 C C32 2 0.3888 0.5149 0.7923 1.0 C C33 2 0.3981 0.7630 0.5600 1.0 C C34 2 0.4161 0.6292 0.6240 1.0 C C35 2 0.4742 0.2583 0.8422 1.0 N N36 2 0.3293 0.5191 0.8823 1.0 O O37 2 0.0038 0.2255 0.8202 1.0 O O38 2 0.0466 0.4122 0.6603 1.0 O O39 2 0.0947 0.2686 0.3479 1.0 O O40 2 0.4579 0.8830 0.1612 1.0 O O41 2 0.4761 0.3642 0.7608 1.0 ]
[0.284,0.302,0.273,0.288,0.598,0.183,0.141,0.284,0.464,0.55,0.209,0.334,0.497,0.271,0.473,0.285,0.288,0.379,0.572,0.321,1.0,0.69,0.397,0.252,0.248,0.224,0.179,0.113,0.096,0.091,0.075,0.073,0.071,0.061,0.06,0.06,0.056,0.056,0.052,0.051]
COD
2211083
C16H16N6NiS4
data_[Ni4H64C64S16N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.6380] _cell_length_b [14.0120] _cell_length_c [14.9884] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5489] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NiH16C16(S2N3)2] _chemical_formula_sum '[Ni4 H64 C64 S16 N24]' _cell_volume [2060.2855] _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 0.1852 0.2151 0.4623 1.0 H H1 4 0.0066 0.0198 0.9079 1.0 H H2 4 0.0080 0.5894 0.7376 1.0 H H3 4 0.0638 0.1376 0.1037 1.0 H H4 4 0.0784 0.0004 0.3859 1.0 H H5 4 0.1797 0.2147 0.7214 1.0 H H6 4 0.2268 0.5763 0.3243 1.0 H H7 4 0.2274 0.0325 0.6585 1.0 H H8 4 0.3148 0.6881 0.6386 1.0 H H9 4 0.3202 0.6012 0.8809 1.0 H H10 4 0.3239 0.0049 0.2639 1.0 H H11 4 0.3420 0.6512 0.3915 1.0 H H12 4 0.3528 0.7220 0.2115 1.0 H H13 4 0.3789 0.5516 0.3657 1.0 H H14 4 0.4333 0.7445 0.1573 1.0 H H15 4 0.4788 0.5189 0.2377 1.0 H H16 4 0.4879 0.1884 0.5069 1.0 C C17 4 0.0265 0.0147 0.1543 1.0 C C18 4 0.0334 0.5261 0.7399 1.0 C C19 4 0.0691 0.1080 0.1613 1.0 C C20 4 0.0716 0.6848 0.0320 1.0 C C21 4 0.0783 0.0275 0.3292 1.0 C C22 4 0.1198 0.1563 0.2553 1.0 C C23 4 0.1749 0.2473 0.7734 1.0 C C24 4 0.2400 0.0739 0.6160 1.0 C C25 4 0.2950 0.0841 0.9716 1.0 C C26 4 0.3197 0.5844 0.3817 1.0 C C27 4 0.3457 0.7469 0.1491 1.0 C C28 4 0.3690 0.0775 0.6214 1.0 C C29 4 0.3983 0.5940 0.8790 1.0 C C30 4 0.4004 0.5314 0.8097 1.0 C C31 4 0.4822 0.0229 0.6910 1.0 C C32 4 0.4860 0.1463 0.5540 1.0 S S33 4 0.0527 0.7396 0.6115 1.0 S S34 4 0.2268 0.6770 0.0371 1.0 S S35 4 0.2907 0.1434 0.0696 1.0 S S36 4 0.3410 0.5362 0.5007 1.0 N N37 4 0.0197 0.1265 0.5415 1.0 N N38 4 0.1219 0.1172 0.3382 1.0 N N39 4 0.1441 0.1303 0.5501 1.0 N N40 4 0.2163 0.2090 0.8632 1.0 N N41 4 0.2645 0.1158 0.8795 1.0 N N42 4 0.3714 0.1391 0.5535 1.0 ]
[0.274,0.292,0.176,0.317,0.375,0.15,0.193,0.122,0.245,0.504,0.383,0.346,0.411,0.343,0.47,0.449,0.644,0.341,0.458,0.522,1.0,0.87,0.727,0.68,0.531,0.495,0.495,0.491,0.462,0.452,0.448,0.432,0.397,0.394,0.353,0.351,0.331,0.322,0.32,0.315]
COD
2007714
C17H15NO3
data_[H120C136N8O24] 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 [11.4712] _cell_length_b [12.3457] _cell_length_c [20.5820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H15C17NO3] _chemical_formula_sum '[H120 C136 N8 O24]' _cell_volume [2914.8227] _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 0.0037 0.7272 0.7610 1.0 H H1 8 0.0337 0.0584 0.6633 1.0 H H2 8 0.0526 0.1616 0.4812 1.0 H H3 8 0.0653 0.0361 0.8289 1.0 H H4 8 0.0922 0.1413 0.2958 1.0 H H5 8 0.0956 0.0534 0.1325 1.0 H H6 8 0.1062 0.6890 0.8663 1.0 H H7 8 0.1063 0.0861 0.6010 1.0 H H8 8 0.1340 0.2419 0.5202 1.0 H H9 8 0.1411 0.6587 0.1745 1.0 H H10 8 0.1441 0.1817 0.8843 1.0 H H11 8 0.1858 0.5023 0.5371 1.0 H H12 8 0.2111 0.0486 0.4090 1.0 H H13 8 0.2266 0.5857 0.2651 1.0 H H14 8 0.2360 0.7079 0.6161 1.0 C C15 8 0.0248 0.1792 0.9569 1.0 C C16 8 0.0310 0.0592 0.8674 1.0 C C17 8 0.0546 0.1163 0.6336 1.0 C C18 8 0.0560 0.6575 0.8999 1.0 C C19 8 0.0565 0.2316 0.5025 1.0 C C20 8 0.0662 0.5054 0.6095 1.0 C C21 8 0.0697 0.2495 0.7254 1.0 C C22 8 0.0725 0.6256 0.5202 1.0 C C23 8 0.0783 0.1462 0.9001 1.0 C C24 8 0.1112 0.6794 0.4602 1.0 C C25 8 0.1191 0.2030 0.6708 1.0 C C26 8 0.1201 0.5379 0.5528 1.0 C C27 8 0.1239 0.5666 0.9322 1.0 C C28 8 0.1273 0.1721 0.2594 1.0 C C29 8 0.2144 0.6823 0.1876 1.0 C C30 8 0.2283 0.2380 0.6525 1.0 C C31 8 0.2346 0.1385 0.2412 1.0 N N32 8 0.0325 0.7417 0.9474 1.0 O O33 8 0.1397 0.5602 0.9894 1.0 O O34 8 0.1641 0.0035 0.3897 1.0 O O35 8 0.1990 0.6622 0.4268 1.0 ]
[0.215,0.21,0.33,0.212,0.24,0.197,0.25,0.172,0.159,0.293,0.296,0.391,0.304,0.354,0.264,0.54,0.383,0.432,0.564,0.254,1.0,0.924,0.57,0.478,0.476,0.4,0.358,0.344,0.341,0.267,0.254,0.24,0.24,0.215,0.208,0.196,0.189,0.181,0.169,0.16]
COD
2221957
C20H23BrN2O
data_[H184C160Br8N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [9.1440] _cell_length_b [12.0110] _cell_length_c [33.5670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H23C20BrN2O] _chemical_formula_sum '[H184 C160 Br8 N16 O8]' _cell_volume [3686.6161] _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 0.0098 0.6463 0.0103 1.0 H H1 4 0.0141 0.0695 0.0139 1.0 H H2 4 0.0216 0.3580 0.9964 1.0 H H3 4 0.0248 0.3293 0.4579 1.0 H H4 4 0.0261 0.4219 0.3234 1.0 H H5 4 0.0341 0.5307 0.5287 1.0 H H6 4 0.0346 0.7633 0.3677 1.0 H H7 4 0.0437 0.7219 0.8719 1.0 H H8 4 0.0476 0.8484 0.3012 1.0 H H9 4 0.0490 0.6419 0.8038 1.0 H H10 4 0.0492 0.4471 0.8423 1.0 H H11 4 0.0523 0.2672 0.0290 1.0 H H12 4 0.0601 0.3265 0.3821 1.0 H H13 4 0.0603 0.0572 0.8289 1.0 H H14 4 0.0624 0.4112 0.7054 1.0 H H15 4 0.0629 0.0957 0.2090 1.0 H H16 4 0.0640 0.8035 0.5707 1.0 H H17 4 0.0672 0.0460 0.3411 1.0 H H18 4 0.0680 0.5398 0.7525 1.0 H H19 4 0.0820 0.9564 0.2499 1.0 H H20 4 0.0833 0.1783 0.8817 1.0 H H21 4 0.0942 0.6806 0.0747 1.0 H H22 4 0.0965 0.1936 0.9652 1.0 H H23 4 0.1090 0.7954 0.4832 1.0 H H24 4 0.1176 0.6379 0.4152 1.0 H H25 4 0.1243 0.8513 0.9184 1.0 H H26 4 0.1260 0.8733 0.0265 1.0 H H27 4 0.1314 0.3191 0.7955 1.0 H H28 4 0.1399 0.1813 0.2961 1.0 H H29 4 0.1432 0.2451 0.5394 1.0 H H30 4 0.1473 0.5884 0.5003 1.0 H H31 4 0.1512 0.5759 0.0183 1.0 H H32 4 0.1584 0.3536 0.5650 1.0 H H33 4 0.1601 0.6847 0.9925 1.0 H H34 4 0.1618 0.5307 0.1321 1.0 H H35 4 0.1641 0.8147 0.6856 1.0 H H36 4 0.1647 0.6744 0.1800 1.0 H H37 4 0.1771 0.2366 0.5851 1.0 H H38 4 0.1833 0.4056 0.0804 1.0 H H39 4 0.1870 0.2416 0.1742 1.0 H H40 4 0.1876 0.2788 0.6632 1.0 H H41 4 0.1991 0.7492 0.5498 1.0 H H42 4 0.2088 0.8972 0.6249 1.0 H H43 4 0.2246 0.2661 0.7086 1.0 H H44 4 0.2341 0.2332 0.2190 1.0 H H45 4 0.2433 0.9944 0.5666 1.0 C C46 4 0.0027 0.6377 0.6213 1.0 C C47 4 0.0044 0.6985 0.5252 1.0 C C48 4 0.0104 0.7881 0.4927 1.0 C C49 4 0.0113 0.8815 0.1192 1.0 C C50 4 0.0159 0.5642 0.6530 1.0 C C51 4 0.0314 0.9391 0.1545 1.0 C C52 4 0.0468 0.5867 0.5086 1.0 C C53 4 0.0784 0.8353 0.0485 1.0 C C54 4 0.0955 0.9042 0.0856 1.0 C C55 4 0.1019 0.7342 0.5600 1.0 C C56 4 0.1133 0.6499 0.0149 1.0 C C57 4 0.1154 0.6520 0.5938 1.0 C C58 4 0.1190 0.7223 0.3629 1.0 C C59 4 0.1237 0.7669 0.8660 1.0 C C60 4 0.1314 0.4038 0.8474 1.0 C C61 4 0.1373 0.0229 0.1575 1.0 C C62 4 0.1424 0.5006 0.6578 1.0 C C63 4 0.1430 0.7177 0.0524 1.0 C C64 4 0.1433 0.0943 0.3474 1.0 C C65 4 0.1438 0.8237 0.2996 1.0 C C66 4 0.1447 0.6678 0.8021 1.0 C C67 4 0.1592 0.0837 0.1969 1.0 C C68 4 0.1595 0.4255 0.6942 1.0 C C69 4 0.1676 0.6469 0.3913 1.0 C C70 4 0.1703 0.8450 0.8938 1.0 C C71 4 0.1811 0.3273 0.8195 1.0 C C72 4 0.1879 0.1744 0.3204 1.0 C C73 4 0.1939 0.2791 0.5613 1.0 C C74 4 0.1946 0.7547 0.8295 1.0 C C75 4 0.1955 0.7373 0.3271 1.0 C C76 4 0.1997 0.9883 0.0887 1.0 C C77 4 0.2075 0.4146 0.8833 1.0 C C78 4 0.2133 0.0867 0.3840 1.0 C C79 4 0.2208 0.0470 0.1238 1.0 C C80 4 0.2337 0.3135 0.6857 1.0 C C81 4 0.2362 0.1965 0.1936 1.0 C C82 4 0.2405 0.5873 0.5985 1.0 C C83 4 0.2461 0.4878 0.1298 1.0 C C84 4 0.2468 0.0062 0.2241 1.0 C C85 4 0.2489 0.4923 0.7245 1.0 Br Br86 4 0.1399 0.5151 0.9227 1.0 Br Br87 4 0.1507 0.9797 0.4218 1.0 N N88 4 0.1651 0.9456 0.2494 1.0 N N89 4 0.1665 0.5501 0.7506 1.0 N N90 4 0.2297 0.8655 0.2734 1.0 N N91 4 0.2314 0.6267 0.7758 1.0 O O92 4 0.1168 0.5035 0.2229 1.0 O O93 4 0.1186 0.0002 0.7219 1.0 ]
[0.241,0.229,0.229,0.164,0.341,0.341,0.216,0.233,0.233,0.247,0.247,0.33,0.356,0.356,0.393,0.402,0.461,0.402,0.461,0.45,1.0,0.957,0.955,0.712,0.696,0.692,0.638,0.597,0.592,0.563,0.556,0.495,0.479,0.473,0.452,0.45,0.448,0.447,0.442,0.41]
COD
2242881
C8H4F3NO4
data_[H32C64N8O32F24] 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 [Pccn] _cell_length_a [12.1612] _cell_length_b [14.8470] _cell_length_c [9.8265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [56] _chemical_formula_structural [H4C8NO4F3] _chemical_formula_sum '[H32 C64 N8 O32 F24]' _cell_volume [1774.2467] _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 0.0597 0.5727 0.5103 1.0 H H1 8 0.1235 0.1539 0.4091 1.0 H H2 8 0.1798 0.5999 0.8083 1.0 H H3 8 0.2076 0.6486 0.0328 1.0 C C4 8 0.0017 0.5580 0.6752 1.0 C C5 8 0.0124 0.5951 0.8167 1.0 C C6 8 0.0443 0.6529 0.0797 1.0 C C7 8 0.0626 0.1417 0.4668 1.0 C C8 8 0.0785 0.1123 0.5993 1.0 C C9 8 0.1184 0.6098 0.8662 1.0 C C10 8 0.1354 0.6388 0.9988 1.0 C C11 8 0.1953 0.1066 0.6510 1.0 N N12 8 0.0598 0.6819 0.2217 1.0 O O13 8 0.0225 0.1958 0.2092 1.0 O O14 8 0.0572 0.5062 0.3505 1.0 O O15 8 0.0645 0.5997 0.5866 1.0 O O16 8 0.1542 0.6904 0.2637 1.0 F F17 8 0.2045 0.1413 0.7763 1.0 F F18 8 0.2331 0.0218 0.6573 1.0 F F19 8 0.2350 0.1517 0.0714 1.0 ]
[0.326,0.348,0.313,0.496,0.313,0.406,0.132,0.272,0.532,0.391,0.166,0.512,0.2,0.633,0.436,0.64,0.781,0.538,0.345,0.353,1.0,0.569,0.36,0.324,0.32,0.272,0.239,0.222,0.211,0.184,0.161,0.157,0.147,0.141,0.132,0.129,0.127,0.121,0.119,0.118]
COD
2240971
C15H10ClFO2S
data_[H20C30S2Cl2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9626] _cell_length_b [8.3518] _cell_length_c [10.7127] _cell_angle_alpha [92.7580] _cell_angle_beta [95.5090] _cell_angle_gamma [112.3730] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H10C15SClO2F] _chemical_formula_sum '[H20 C30 S2 Cl2 O4 F2]' _cell_volume [652.9672] _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 0.0220 0.5701 0.1260 1.0 H H1 2 0.0502 0.6620 0.3411 1.0 H H2 2 0.0814 0.9670 0.2276 1.0 H H3 2 0.1390 0.8204 0.6951 1.0 H H4 2 0.2302 0.9335 0.1516 1.0 H H5 2 0.2744 0.9550 0.5222 1.0 H H6 2 0.2950 0.0697 0.2741 1.0 H H7 2 0.3718 0.6351 0.2451 1.0 H H8 2 0.4802 0.7762 0.4466 1.0 H H9 2 0.4968 0.5991 0.6502 1.0 C C10 2 0.0659 0.4104 0.7025 1.0 C C11 2 0.0810 0.4635 0.8287 1.0 C C12 2 0.2029 0.0211 0.2002 1.0 C C13 2 0.2204 0.4625 0.6384 1.0 C C14 2 0.2375 0.9309 0.7066 1.0 C C15 2 0.2544 0.5679 0.8851 1.0 C C16 2 0.3043 0.0169 0.8246 1.0 C C17 2 0.3186 0.0106 0.6050 1.0 C C18 2 0.3937 0.5663 0.6955 1.0 C C19 2 0.4102 0.6209 0.8231 1.0 C C20 2 0.4421 0.2716 0.0833 1.0 C C21 2 0.4464 0.1790 0.8476 1.0 C C22 2 0.4640 0.1712 0.6236 1.0 C C23 2 0.4717 0.7447 0.2567 1.0 C C24 2 0.4835 0.7341 0.0255 1.0 S S25 2 0.2066 0.1923 0.1034 1.0 Cl Cl26 2 0.1923 0.3932 0.4789 1.0 O O27 2 0.1850 0.3269 0.1896 1.0 O O28 2 0.2981 0.6369 0.0086 1.0 F F29 2 0.2294 0.9355 0.9240 1.0 ]
[0.254,0.293,0.365,0.275,0.27,0.235,0.299,0.41,0.451,0.577,0.38,0.343,0.365,0.39,0.526,0.343,0.399,0.471,0.491,0.635,1.0,0.578,0.461,0.303,0.195,0.165,0.165,0.161,0.159,0.158,0.156,0.152,0.151,0.148,0.139,0.139,0.137,0.135,0.128,0.126]
COD
2208649
C6H6F4O4
data_[H48C48O32F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.6277] _cell_length_b [11.9718] _cell_length_c [17.5010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H3C3(OF)2] _chemical_formula_sum '[H48 C48 O32 F32]' _cell_volume [1598.1440] _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 0.0300 0.6570 0.5149 1.0 H H1 8 0.0790 0.1210 0.9293 1.0 H H2 8 0.1500 0.5670 0.3911 1.0 H H3 8 0.1860 0.0880 0.4942 1.0 H H4 8 0.1930 0.1990 0.4621 1.0 H H5 8 0.2330 0.5950 0.0359 1.0 C C6 8 0.0331 0.0427 0.7375 1.0 C C7 8 0.0459 0.0326 0.6594 1.0 C C8 8 0.1109 0.5342 0.2861 1.0 C C9 8 0.1403 0.5534 0.1260 1.0 C C10 8 0.2020 0.6218 0.2527 1.0 C C11 8 0.2154 0.6311 0.1745 1.0 O O12 8 0.0852 0.1583 0.9691 1.0 O O13 8 0.0940 0.5207 0.3631 1.0 O O14 8 0.1501 0.5589 0.0481 1.0 O O15 8 0.2493 0.6391 0.4695 1.0 F F16 8 0.0337 0.6087 0.8861 1.0 F F17 8 0.0574 0.6283 0.7318 1.0 F F18 8 0.1919 0.2164 0.1439 1.0 F F19 8 0.2200 0.1978 0.2985 1.0 ]
[0.313,0.361,0.308,0.404,0.365,0.694,0.278,0.433,0.375,0.508,0.458,0.365,0.402,0.58,0.97,0.331,0.527,0.931,0.482,0.708,1.0,0.656,0.471,0.362,0.353,0.297,0.282,0.275,0.268,0.255,0.254,0.247,0.24,0.228,0.222,0.22,0.207,0.199,0.199,0.198]
COD
2223132
C11H17Cl2NO
data_[H68C44N4Cl8O4] 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_12_12_1] _cell_length_a [7.3460] _cell_length_b [11.7721] _cell_length_c [15.2377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H17C11NCl2O] _chemical_formula_sum '[H68 C44 N4 Cl8 O4]' _cell_volume [1317.7235] _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 0.0018 0.5978 0.7002 1.0 H H1 4 0.0096 0.0909 0.9494 1.0 H H2 4 0.0099 0.0436 0.2409 1.0 H H3 4 0.0341 0.1756 0.4802 1.0 H H4 4 0.0361 0.2681 0.7279 1.0 H H5 4 0.0523 0.7973 0.1355 1.0 H H6 4 0.0607 0.7508 0.2319 1.0 H H7 4 0.0665 0.9668 0.3203 1.0 H H8 4 0.0856 0.4331 0.8069 1.0 H H9 4 0.1279 0.2670 0.3146 1.0 H H10 4 0.1361 0.6064 0.1332 1.0 H H11 4 0.1487 0.9557 0.4595 1.0 H H12 4 0.1623 0.0229 0.5481 1.0 H H13 4 0.1704 0.4578 0.0323 1.0 H H14 4 0.2001 0.0604 0.2856 1.0 H H15 4 0.2029 0.1450 0.4372 1.0 H H16 4 0.2294 0.4174 0.4542 1.0 C C17 4 0.0028 0.2463 0.3231 1.0 C C18 4 0.0078 0.6261 0.1420 1.0 C C19 4 0.0176 0.1640 0.8318 1.0 C C20 4 0.0236 0.1599 0.9204 1.0 C C21 4 0.0403 0.2656 0.7889 1.0 C C22 4 0.0504 0.2582 0.9678 1.0 C C23 4 0.0695 0.3648 0.8365 1.0 C C24 4 0.0746 0.0416 0.2956 1.0 C C25 4 0.0751 0.3632 0.9275 1.0 C C26 4 0.0901 0.0132 0.4953 1.0 C C27 4 0.0980 0.4723 0.9795 1.0 N N28 4 0.0869 0.1231 0.4456 1.0 Cl Cl29 4 0.0120 0.3513 0.5536 1.0 Cl Cl30 4 0.0542 0.2468 0.0814 1.0 O O31 4 0.1823 0.5570 0.9279 1.0 ]
[0.269,0.318,0.282,0.26,0.305,0.305,0.558,0.53,0.167,0.364,0.293,0.293,0.311,0.311,0.283,0.179,0.415,0.513,0.415,0.47,1.0,0.181,0.163,0.151,0.15,0.149,0.11,0.104,0.093,0.074,0.073,0.072,0.059,0.059,0.054,0.052,0.05,0.05,0.05,0.049]
COD
2207969
C17H8Cl3F3N2O2
data_[H64C136N16Cl24O16F24] 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 [P2_1/c] _cell_length_a [8.0600] _cell_length_b [19.5310] _cell_length_c [23.2384] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7813] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H8C17N2Cl3O2F3] _chemical_formula_sum '[H64 C136 N16 Cl24 O16 F24]' _cell_volume [3442.3201] _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 0.0143 0.1467 0.5866 1.0 H H1 4 0.0341 0.7055 0.7477 1.0 H H2 4 0.0678 0.5244 0.6690 1.0 H H3 4 0.0810 0.7011 0.5810 1.0 H H4 4 0.1493 0.2142 0.6706 1.0 H H5 4 0.1566 0.5609 0.1930 1.0 H H6 4 0.1951 0.6943 0.9985 1.0 H H7 4 0.2263 0.1856 0.0125 1.0 H H8 4 0.2778 0.6938 0.4976 1.0 H H9 4 0.3047 0.2027 0.5072 1.0 H H10 4 0.3099 0.0541 0.2899 1.0 H H11 4 0.3360 0.7170 0.8261 1.0 H H12 4 0.4096 0.2135 0.9188 1.0 H H13 4 0.4288 0.0348 0.8341 1.0 H H14 4 0.4636 0.2136 0.7527 1.0 H H15 4 0.4785 0.6526 0.9115 1.0 C C16 4 0.0017 0.1168 0.3830 1.0 C C17 4 0.0166 0.1983 0.1387 1.0 C C18 4 0.0166 0.6926 0.9134 1.0 C C19 4 0.0463 0.6809 0.7151 1.0 C C20 4 0.0529 0.6098 0.7161 1.0 C C21 4 0.0584 0.7138 0.6643 1.0 C C22 4 0.0629 0.2330 0.6370 1.0 C C23 4 0.0657 0.5720 0.6679 1.0 C C24 4 0.0729 0.6781 0.6150 1.0 C C25 4 0.0750 0.6074 0.6175 1.0 C C26 4 0.0808 0.0680 0.4341 1.0 C C27 4 0.1021 0.1556 0.1931 1.0 C C28 4 0.1132 0.6030 0.1759 1.0 C C29 4 0.1141 0.6713 0.4129 1.0 C C30 4 0.1430 0.7210 0.9640 1.0 C C31 4 0.1463 0.6660 0.2021 1.0 C C32 4 0.1916 0.7121 0.4635 1.0 C C33 4 0.3155 0.2049 0.0451 1.0 C C34 4 0.3313 0.1599 0.2894 1.0 C C35 4 0.3585 0.0942 0.3103 1.0 C C36 4 0.3615 0.2282 0.5421 1.0 C C37 4 0.3712 0.6527 0.2995 1.0 C C38 4 0.4003 0.1656 0.0961 1.0 C C39 4 0.4190 0.1191 0.8838 1.0 C C40 4 0.4191 0.1899 0.8853 1.0 C C41 4 0.4236 0.7372 0.8586 1.0 C C42 4 0.4307 0.0824 0.8344 1.0 C C43 4 0.4338 0.2246 0.8350 1.0 C C44 4 0.4445 0.5444 0.0873 1.0 C C45 4 0.4453 0.1191 0.7858 1.0 C C46 4 0.4499 0.1900 0.7855 1.0 C C47 4 0.4654 0.6937 0.3542 1.0 C C48 4 0.4764 0.1015 0.3696 1.0 C C49 4 0.4914 0.1983 0.5903 1.0 N N50 4 0.0380 0.1825 0.3932 1.0 N N51 4 0.0544 0.7131 0.1607 1.0 N N52 4 0.4296 0.2023 0.3345 1.0 N N53 4 0.4793 0.6658 0.1144 1.0 Cl Cl54 4 0.0430 0.5682 0.7808 1.0 Cl Cl55 4 0.0906 0.5628 0.5552 1.0 Cl Cl56 4 0.1878 0.5876 0.4163 1.0 Cl Cl57 4 0.3293 0.0819 0.0950 1.0 Cl Cl58 4 0.4017 0.0747 0.9461 1.0 Cl Cl59 4 0.4573 0.0754 0.7225 1.0 O O60 4 0.0701 0.0985 0.2029 1.0 O O61 4 0.2340 0.1909 0.2358 1.0 O O62 4 0.2457 0.6921 0.2580 1.0 O O63 4 0.3887 0.5943 0.2894 1.0 F F64 4 0.0079 0.0732 0.4776 1.0 F F65 4 0.0628 0.0035 0.4153 1.0 F F66 4 0.2530 0.0799 0.4625 1.0 F F67 4 0.3117 0.5144 0.1008 1.0 F F68 4 0.3813 0.5638 0.0297 1.0 F F69 4 0.4391 0.5059 0.9079 1.0 ]
[0.262,0.299,0.26,0.297,0.409,0.281,0.395,0.265,0.271,0.304,0.304,0.236,0.554,0.573,0.303,0.341,0.516,0.596,0.346,0.536,1.0,0.9,0.839,0.775,0.608,0.535,0.492,0.433,0.358,0.333,0.317,0.301,0.301,0.289,0.288,0.272,0.255,0.255,0.247,0.24]
COD
2225039
C20H26N8O6Zn
data_[Zn2H52C40N16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3241] _cell_length_b [10.6299] _cell_length_c [13.9006] _cell_angle_alpha [94.1840] _cell_angle_beta [101.3890] _cell_angle_gamma [108.0520] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnH26C20(N4O3)2] _chemical_formula_sum '[Zn2 H52 C40 N16 O12]' _cell_volume [1134.4763] _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 0.3975 0.2758 0.3049 1.0 H H1 2 0.0189 0.6514 0.8233 1.0 H H2 2 0.0662 0.3750 0.5226 1.0 H H3 2 0.0697 0.2177 0.7983 1.0 H H4 2 0.0995 0.8737 0.8965 1.0 H H5 2 0.1168 0.8135 0.6117 1.0 H H6 2 0.1187 0.9140 0.5314 1.0 H H7 2 0.1264 0.1984 0.9617 1.0 H H8 2 0.1349 0.5468 0.0940 1.0 H H9 2 0.1398 0.4735 0.3901 1.0 H H10 2 0.1524 0.3292 0.6214 1.0 H H11 2 0.1527 0.6486 0.2949 1.0 H H12 2 0.1688 0.4560 0.0083 1.0 H H13 2 0.1966 0.8394 0.1488 1.0 H H14 2 0.1968 0.2926 0.5182 1.0 H H15 2 0.2077 0.3384 0.8529 1.0 H H16 2 0.2119 0.2596 0.0646 1.0 H H17 2 0.2124 0.6132 0.0061 1.0 H H18 2 0.2143 0.5815 0.7518 1.0 H H19 2 0.2852 0.9417 0.6205 1.0 H H20 2 0.3181 0.8791 0.0722 1.0 H H21 2 0.3500 0.8611 0.3583 1.0 H H22 2 0.3576 0.2526 0.6988 1.0 H H23 2 0.3743 0.0224 0.8945 1.0 H H24 2 0.3898 0.8330 0.1744 1.0 H H25 2 0.3935 0.2399 0.9987 1.0 H H26 2 0.4600 0.1061 0.4865 1.0 C C27 2 0.0868 0.9877 0.6636 1.0 C C28 2 0.0873 0.0788 0.3140 1.0 C C29 2 0.1293 0.7132 0.8232 1.0 C C30 2 0.1580 0.9073 0.6015 1.0 C C31 2 0.1711 0.3603 0.5585 1.0 C C32 2 0.1765 0.8440 0.8661 1.0 C C33 2 0.2114 0.5440 0.0491 1.0 C C34 2 0.2183 0.5611 0.4154 1.0 C C35 2 0.2274 0.6644 0.3589 1.0 C C36 2 0.2459 0.6725 0.7796 1.0 C C37 2 0.3161 0.8816 0.1426 1.0 C C38 2 0.3203 0.4881 0.5788 1.0 C C39 2 0.3276 0.5888 0.5107 1.0 C C40 2 0.3380 0.9320 0.8643 1.0 C C41 2 0.3441 0.7891 0.3957 1.0 C C42 2 0.3825 0.0232 0.1917 1.0 C C43 2 0.3910 0.5686 0.1084 1.0 C C44 2 0.4150 0.4947 0.1958 1.0 C C45 2 0.4462 0.8852 0.8173 1.0 C C46 2 0.4547 0.8085 0.4894 1.0 N N47 2 0.1450 0.0005 0.2599 1.0 N N48 2 0.1642 0.1110 0.7010 1.0 N N49 2 0.3039 0.0766 0.2449 1.0 N N50 2 0.4012 0.7576 0.7755 1.0 N N51 2 0.4451 0.7124 0.5460 1.0 N N52 2 0.4476 0.5238 0.6558 1.0 N N53 2 0.4540 0.4409 0.7280 1.0 N N54 2 0.4686 0.3559 0.9087 1.0 O O55 2 0.0879 0.2950 0.8389 1.0 O O56 2 0.1617 0.2023 0.3464 1.0 O O57 2 0.1803 0.1858 0.0179 1.0 O O58 2 0.3073 0.3778 0.1891 1.0 O O59 2 0.3267 0.1620 0.6789 1.0 O O60 2 0.4981 0.7091 0.0090 1.0 ]
[0.27,0.259,0.296,0.356,0.29,0.642,0.246,0.244,0.51,0.128,0.378,0.408,0.526,0.388,0.296,0.422,0.388,0.438,0.467,0.133,1.0,0.792,0.606,0.471,0.448,0.38,0.378,0.367,0.337,0.326,0.313,0.274,0.247,0.246,0.239,0.237,0.216,0.208,0.2,0.187]
COD
2019499
C7H12N2O6
data_[H48C28N8O24] 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 [5.9948] _cell_length_b [6.9049] _cell_length_c [24.2782] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7448] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H12C7(NO3)2] _chemical_formula_sum '[H48 C28 N8 O24]' _cell_volume [987.3399] _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 0.0453 0.0907 0.8140 1.0 H H1 4 0.0948 0.1086 0.7209 1.0 H H2 4 0.1180 0.1991 0.5180 1.0 H H3 4 0.1352 0.0294 0.9204 1.0 H H4 4 0.2287 0.6994 0.5470 1.0 H H5 4 0.2362 0.6839 0.4893 1.0 H H6 4 0.2746 0.0571 0.5194 1.0 H H7 4 0.3163 0.2278 0.5587 1.0 H H8 4 0.3190 0.2431 0.4994 1.0 H H9 4 0.3589 0.5221 0.4188 1.0 H H10 4 0.4194 0.6387 0.2629 1.0 H H11 4 0.4634 0.6140 0.1692 1.0 C C12 4 0.0430 0.5608 0.7703 1.0 C C13 4 0.0727 0.5490 0.7154 1.0 C C14 4 0.2180 0.5015 0.8121 1.0 C C15 4 0.2733 0.0232 0.2026 1.0 C C16 4 0.3066 0.0301 0.1423 1.0 C C17 4 0.4193 0.0730 0.3012 1.0 C C18 4 0.4448 0.0862 0.2458 1.0 N N19 4 0.1876 0.5173 0.8708 1.0 N N20 4 0.2617 0.1814 0.5238 1.0 O O21 4 0.0083 0.5830 0.8797 1.0 O O22 4 0.1694 0.5640 0.6072 1.0 O O23 4 0.2185 0.7317 0.0144 1.0 O O24 4 0.2771 0.0179 0.9407 1.0 O O25 4 0.3428 0.0344 0.4078 1.0 O O26 4 0.4693 0.1274 0.1317 1.0 ]
[0.286,0.23,0.34,0.422,0.363,0.485,0.34,0.218,0.298,0.539,0.324,0.455,0.332,0.332,0.332,0.525,0.333,0.382,0.606,0.692,1.0,0.665,0.542,0.475,0.464,0.44,0.417,0.359,0.33,0.288,0.282,0.278,0.263,0.261,0.259,0.232,0.221,0.195,0.181,0.178]
COD
2011091
C20H25FO3
data_[H50C40O6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.4400] _cell_length_b [9.3660] _cell_length_c [9.7410] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [H25C20O3F] _chemical_formula_sum '[H50 C40 O6 F2]' _cell_volume [843.3870] _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 0.0169 0.3656 0.8226 1.0 H H1 2 0.0538 0.9507 0.6148 1.0 H H2 2 0.0831 0.9700 0.9071 1.0 H H3 2 0.1096 0.7153 0.6493 1.0 H H4 2 0.1390 0.1690 0.6175 1.0 H H5 2 0.1534 0.5336 0.3145 1.0 H H6 2 0.1649 0.1832 0.9096 1.0 H H7 2 0.1697 0.7370 0.8110 1.0 H H8 2 0.1703 0.4112 0.5834 1.0 H H9 2 0.1961 0.4518 0.7427 1.0 H H10 2 0.2616 0.9833 0.5060 1.0 H H11 2 0.3002 0.0462 0.2024 1.0 H H12 2 0.3115 0.4925 0.6541 1.0 H H13 2 0.3228 0.9992 0.9325 1.0 H H14 2 0.3318 0.2538 0.4990 1.0 H H15 2 0.3595 0.2956 0.1794 1.0 H H16 2 0.3675 0.8605 0.8617 1.0 H H17 2 0.3728 0.8810 0.5998 1.0 H H18 2 0.3745 0.3135 0.9199 1.0 H H19 2 0.4548 0.0022 0.8573 1.0 H H20 2 0.4712 0.5725 0.3255 1.0 H H21 2 0.4786 0.3028 0.5921 1.0 H H22 2 0.4836 0.3850 0.8390 1.0 H H23 2 0.4886 0.2197 0.8646 1.0 H H24 2 0.4956 0.0691 0.5101 1.0 C C25 2 0.0210 0.7700 0.2043 1.0 C C26 2 0.0472 0.0123 0.8146 1.0 C C27 2 0.0511 0.2458 0.2411 1.0 C C28 2 0.0972 0.7686 0.7314 1.0 C C29 2 0.1046 0.1656 0.8168 1.0 C C30 2 0.1124 0.9289 0.7075 1.0 C C31 2 0.1181 0.4986 0.2189 1.0 C C32 2 0.1502 0.3409 0.2165 1.0 C C33 2 0.1745 0.5949 0.1209 1.0 C C34 2 0.2049 0.1618 0.7090 1.0 C C35 2 0.2394 0.1224 0.2107 1.0 C C36 2 0.2420 0.4220 0.6681 1.0 C C37 2 0.2590 0.0040 0.7170 1.0 C C38 2 0.2732 0.2599 0.1975 1.0 C C39 2 0.3186 0.2792 0.7064 1.0 C C40 2 0.3326 0.9767 0.5930 1.0 C C41 2 0.3605 0.9626 0.8550 1.0 C C42 2 0.3974 0.2385 0.5882 1.0 C C43 2 0.4264 0.3014 0.8455 1.0 C C44 2 0.4535 0.0857 0.5916 1.0 O O45 2 0.1036 0.1092 0.2379 1.0 O O46 2 0.1242 0.7340 0.1221 1.0 O O47 2 0.2532 0.5673 0.0432 1.0 F F48 2 0.0926 0.7733 0.3438 1.0 ]
[0.232,0.207,0.235,0.237,0.132,0.387,0.308,0.465,0.242,0.433,0.235,0.447,0.149,0.433,0.236,0.477,0.378,0.317,0.408,0.147,1.0,0.923,0.298,0.293,0.282,0.258,0.237,0.214,0.19,0.183,0.162,0.137,0.126,0.115,0.115,0.114,0.11,0.102,0.098,0.096]
COD
2016328
C11H10CuO4
data_[Cu4H40C44O16] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.9395] _cell_length_b [6.2397] _cell_length_c [10.6094] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3830] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuH10C11O4] _chemical_formula_sum '[Cu4 H40 C44 O16]' _cell_volume [1034.4307] _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 0.4970 0.0531 0.7516 1.0 H H1 4 0.0203 0.1815 0.9297 1.0 H H2 4 0.0380 0.6438 0.3044 1.0 H H3 4 0.0763 0.0566 0.5711 1.0 H H4 4 0.1232 0.5968 0.7453 1.0 H H5 4 0.2225 0.0489 0.6572 1.0 H H6 4 0.2686 0.5894 0.8352 1.0 H H7 4 0.3289 0.6572 0.4811 1.0 H H8 4 0.4013 0.7040 0.2926 1.0 H H9 4 0.4286 0.1795 0.4369 1.0 H H10 4 0.4995 0.7371 0.4975 1.0 C C11 4 0.0786 0.1816 0.9646 1.0 C C12 4 0.0962 0.6442 0.3396 1.0 C C13 4 0.1118 0.1620 0.5485 1.0 C C14 4 0.1311 0.0185 0.9294 1.0 C C15 4 0.1467 0.7005 0.8048 1.0 C C16 4 0.2001 0.1589 0.6014 1.0 C C17 4 0.2200 0.0156 0.9841 1.0 C C18 4 0.2344 0.6969 0.8590 1.0 C C19 4 0.2536 0.1844 0.0722 1.0 C C20 4 0.2707 0.6512 0.4463 1.0 C C21 4 0.3461 0.1953 0.1379 1.0 O O22 4 0.3794 0.1210 0.6560 1.0 O O23 4 0.3833 0.0206 0.1721 1.0 O O24 4 0.4551 0.7016 0.3205 1.0 O O25 4 0.4770 0.2251 0.4268 1.0 ]
[0.343,0.483,0.202,0.409,0.202,0.551,0.172,0.86,0.898,0.363,0.406,0.383,0.714,0.847,0.76,0.896,0.781,0.629,0.295,0.781,1.0,0.604,0.597,0.532,0.454,0.33,0.312,0.308,0.305,0.295,0.283,0.268,0.266,0.26,0.255,0.255,0.231,0.231,0.209,0.209]
COD
2218059
C52H40F2Hg2I4O2P2
data_[Hg2P2H40C52I4O2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [10.0346] _cell_length_b [11.8594] _cell_length_c [13.2350] _cell_angle_alpha [92.5130] _cell_angle_beta [111.2930] _cell_angle_gamma [113.1170] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HgPH20C26I2OF] _chemical_formula_sum '[Hg2 P2 H40 C52 I4 O2 F2]' _cell_volume [1317.3476] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.4644 0.3456 0.5714 1.0 P P1 2 0.4119 0.2595 0.7977 1.0 H H2 2 0.0037 0.5577 0.8936 1.0 H H3 2 0.0154 0.7406 0.1221 1.0 H H4 2 0.0471 0.6882 0.4245 1.0 H H5 2 0.1128 0.8242 0.6125 1.0 H H6 2 0.1460 0.7038 0.2897 1.0 H H7 2 0.1495 0.0131 0.7045 1.0 H H8 2 0.1786 0.7696 0.9470 1.0 H H9 2 0.1812 0.2858 0.6109 1.0 H H10 2 0.1888 0.1424 0.1428 1.0 H H11 2 0.2157 0.2395 0.9164 1.0 H H12 2 0.2773 0.5221 0.8198 1.0 H H13 2 0.3163 0.8095 0.5843 1.0 H H14 2 0.3357 0.7026 0.7506 1.0 H H15 2 0.3634 0.3561 0.1986 1.0 H H16 2 0.3801 0.5374 0.0107 1.0 H H17 2 0.3972 0.8348 0.2610 1.0 H H18 2 0.4100 0.0872 0.9417 1.0 H H19 2 0.4415 0.0231 0.3549 1.0 H H20 2 0.4907 0.8961 0.8700 1.0 H H21 2 0.4945 0.4606 0.7693 1.0 C C22 2 0.0051 0.2962 0.6434 1.0 C C23 2 0.0083 0.8285 0.9049 1.0 C C24 2 0.0254 0.2656 0.8244 1.0 C C25 2 0.0358 0.3826 0.1146 1.0 C C26 2 0.0532 0.7126 0.2760 1.0 C C27 2 0.0692 0.7436 0.9175 1.0 C C28 2 0.1420 0.2815 0.6651 1.0 C C29 2 0.1511 0.2031 0.1366 1.0 C C30 2 0.1627 0.2530 0.8476 1.0 C C31 2 0.1984 0.4217 0.1586 1.0 C C32 2 0.2111 0.8941 0.6378 1.0 C C33 2 0.2217 0.2604 0.7670 1.0 C C34 2 0.2324 0.0071 0.6924 1.0 C C35 2 0.2542 0.3310 0.1691 1.0 C C36 2 0.3012 0.5596 0.1835 1.0 C C37 2 0.3326 0.8854 0.6213 1.0 C C38 2 0.3410 0.6005 0.8681 1.0 C C39 2 0.3754 0.7082 0.8269 1.0 C C40 2 0.3796 0.1106 0.7283 1.0 C C41 2 0.4023 0.6097 0.9824 1.0 C C42 2 0.4683 0.8238 0.8984 1.0 C C43 2 0.4719 0.1661 0.9891 1.0 C C44 2 0.4766 0.9847 0.6574 1.0 C C45 2 0.4769 0.6070 0.2440 1.0 C C46 2 0.4969 0.7270 0.0543 1.0 C C47 2 0.4974 0.9025 0.2876 1.0 I I48 2 0.2362 0.1347 0.4205 1.0 I I49 2 0.2918 0.5286 0.4934 1.0 O O50 2 0.2430 0.6313 0.1541 1.0 F F51 2 0.1102 0.9539 0.9369 1.0 ]
[0.415,0.445,0.275,0.432,0.341,0.297,0.339,0.34,0.372,0.293,0.082,0.338,0.274,0.418,0.404,0.243,0.113,0.515,0.117,0.397,1.0,0.619,0.492,0.428,0.333,0.177,0.144,0.142,0.109,0.106,0.104,0.103,0.093,0.091,0.09,0.09,0.089,0.088,0.083,0.083]
COD
2208149
C10H8Br2CdN2
data_[Cd4H32C40Br8N8] 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 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.2270] _cell_length_b [9.6180] _cell_length_c [7.3620] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CdH8C10(BrN)2] _chemical_formula_sum '[Cd4 H32 C40 Br8 N8]' _cell_volume [1155.2201] _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 0.4141 0.7500 1.0 H H1 8 0.0629 0.1156 0.3408 1.0 H H2 8 0.1682 0.3059 0.0712 1.0 H H3 8 0.1910 0.1046 0.5623 1.0 H H4 8 0.2468 0.1109 0.1784 1.0 C C5 8 0.0411 0.0904 0.8227 1.0 C C6 8 0.0853 0.0298 0.3877 1.0 C C7 8 0.1472 0.2196 0.0224 1.0 C C8 8 0.1614 0.0235 0.5195 1.0 C C9 8 0.1946 0.1037 0.0895 1.0 Br Br10 8 0.0985 0.4068 0.4964 1.0 N N11 8 0.0725 0.2152 0.8909 1.0 ]
[0.554,0.701,0.483,0.938,0.284,0.493,0.53,0.865,0.678,0.622,0.715,0.659,0.753,0.752,0.493,0.994,0.716,0.636,0.199,0.535,1.0,0.467,0.326,0.298,0.29,0.261,0.258,0.253,0.249,0.236,0.217,0.21,0.204,0.194,0.182,0.177,0.171,0.164,0.147,0.144]
COD
2241699
C18H32Cl6N4O4Sn2
data_[Sn4H64C36N8Cl12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.4674] _cell_length_b [11.4709] _cell_length_c [10.2030] _cell_angle_alpha [90.0000] _cell_angle_beta [100.4530] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnH16C9N2Cl3O2] _chemical_formula_sum '[Sn4 H64 C36 N8 Cl12 O8]' _cell_volume [1550.0337] _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 0.2841 0.0231 0.9663 1.0 H H1 4 0.0045 0.2154 0.7217 0.6667 H H2 4 0.0101 0.6199 0.3061 0.3333 H H3 4 0.0125 0.1829 0.6422 0.3333 H H4 4 0.0275 0.0910 0.3903 0.6667 H H5 4 0.0517 0.0850 0.8943 0.3333 H H6 4 0.0524 0.1538 0.3376 0.3333 H H7 4 0.0539 0.6027 0.2444 0.6667 H H8 4 0.0609 0.6856 0.1202 0.6667 H H9 4 0.0686 0.7138 0.7634 0.3333 H H10 4 0.0737 0.1520 0.9311 0.6667 H H11 4 0.0909 0.1888 0.2266 0.6667 H H12 4 0.0950 0.2118 0.9397 0.3333 H H13 4 0.1024 0.1696 0.2079 0.3333 H H14 4 0.1431 0.0700 0.7617 0.6667 H H15 4 0.1561 0.2463 0.4466 0.6667 H H16 4 0.1700 0.0800 0.7406 0.3333 H H17 4 0.1866 0.6087 0.9860 1.0 H H18 4 0.2007 0.5095 0.8807 1.0 H H19 4 0.2190 0.1968 0.8089 0.3333 H H20 4 0.2247 0.1723 0.7749 0.6667 H H21 4 0.2293 0.0166 0.5370 1.0 H H22 4 0.3560 0.5660 0.7990 1.0 H H23 4 0.3763 0.6340 0.1370 1.0 H H24 4 0.4600 0.1928 0.4127 1.0 H H25 4 0.4773 0.1405 0.6508 1.0 C C26 4 0.0033 0.2180 0.7280 0.3333 C C27 4 0.0148 0.6456 0.1693 0.6667 C C28 4 0.0394 0.1743 0.2428 0.3333 C C29 4 0.0486 0.2303 0.2814 0.6667 C C30 4 0.0836 0.1557 0.8647 0.3333 C C31 4 0.1156 0.2002 0.8818 0.6667 C C32 4 0.1841 0.1238 0.8256 1.0 C C33 4 0.2286 0.5429 0.9680 1.0 C C34 4 0.3317 0.5835 0.9684 1.0 C C35 4 0.4735 0.6301 0.9042 1.0 C C36 4 0.4828 0.6585 0.0328 1.0 C C37 4 0.4987 0.5408 0.5591 1.0 N N38 4 0.3802 0.5837 0.8677 1.0 N N39 4 0.3947 0.6287 0.0704 1.0 Cl Cl40 4 0.1872 0.5784 0.6020 1.0 Cl Cl41 4 0.2877 0.6486 0.3238 1.0 Cl Cl42 4 0.3337 0.1733 0.1357 1.0 O O43 4 0.4142 0.5635 0.5867 1.0 O O44 4 0.4192 0.0795 0.8814 1.0 ]
[0.113,0.319,0.499,0.227,0.196,0.497,0.548,0.148,0.172,0.162,0.343,0.419,0.429,0.422,0.239,0.57,0.486,0.718,0.215,0.262,1.0,0.952,0.929,0.929,0.78,0.752,0.751,0.744,0.73,0.727,0.72,0.691,0.689,0.681,0.658,0.647,0.635,0.582,0.574,0.572]
COD
2012600
C44H54MnN8Ni2O10
data_[Mn2Ni4H108C88N16O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [11.0090] _cell_length_b [10.2060] _cell_length_c [21.9136] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2734] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MnNi2H54C44(N4O5)2] _chemical_formula_sum '[Mn2 Ni4 H108 C88 N16 O20]' _cell_volume [2338.0048] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0866 0.0653 0.8836 1 H H2 4 0.0062 0.5480 0.8002 1 H H3 4 0.0467 0.1950 0.4547 1 H H4 4 0.0534 0.5750 0.2434 1 H H5 4 0.0901 0.5267 0.0144 1 H H6 4 0.1328 0.2350 0.2188 1 H H7 4 0.1664 0.0870 0.6584 1 H H8 4 0.1665 0.2470 0.2885 1 H H9 4 0.1680 0.6050 0.7740 1 H H10 4 0.1993 0.0686 0.5525 1 H H11 4 0.2067 0.5530 0.1877 1 H H12 4 0.2233 0.5073 0.8866 1 H H13 4 0.2338 0.5671 0.0287 1 H H14 4 0.2395 0.1520 0.0935 1 H H15 4 0.2461 0.6890 0.5571 1 H H16 4 0.2595 0.5780 0.3085 1 H H17 4 0.2715 0.2390 0.2595 1 H H18 4 0.3036 0.0640 0.6966 1 H H19 4 0.3112 0.5555 0.9539 1 H H20 4 0.3264 0.0870 0.4306 1 H H21 4 0.3560 0.7020 0.7790 1 H H22 4 0.3614 0.0320 0.8124 1 H H23 4 0.3966 0.7440 0.8966 1 H H24 4 0.4376 0.7120 0.1146 1 H H25 4 0.4390 0.2480 0.1510 1 H H26 4 0.4418 0.6920 0.5018 1 H H27 4 0.4482 0.0830 0.9102 1 H H28 4 0.4993 0.7180 0.2283 1 C C29 4 0.0463 0.0240 0.7407 1 C C30 4 0.1029 0.1650 0.4346 1 C C31 4 0.1296 0.6016 0.7327 1 C C32 4 0.1746 0.0048 0.5187 1 C C33 4 0.1808 0.0767 0.7519 1 C C34 4 0.1826 0.6361 0.6289 1 C C35 4 0.1863 0.2252 0.7558 1 C C36 4 0.2134 0.6435 0.6967 1 C C37 4 0.2192 0.0339 0.6929 1 C C38 4 0.2665 0.0184 0.4302 1 C C39 4 0.2708 0.6873 0.6012 1 C C40 4 0.2762 0.0136 0.8110 1 C C41 4 0.2791 0.1192 0.0113 1 C C42 4 0.3061 0.1611 0.0746 1 C C43 4 0.3326 0.6952 0.7326 1 C C44 4 0.3638 0.0891 0.9168 1 C C45 4 0.3760 0.1324 0.9818 1 C C46 4 0.3846 0.7419 0.6378 1 C C47 4 0.4173 0.7445 0.7044 1 C C48 4 0.4222 0.2153 0.1077 1 C C49 4 0.4819 0.7277 0.4207 1 C C50 4 0.4942 0.1853 0.0176 1 N N51 4 0.0139 0.5648 0.7108 1 N N52 4 0.0761 0.6397 0.3986 1 N N53 4 0.1752 0.0645 0.4589 1 N N54 4 0.2624 0.0566 0.8730 1 O O55 4 0.0340 0.6768 0.4446 1 O O56 4 0.0757 0.5844 0.5930 1 O O57 4 0.1017 0.2228 0.3854 1 O O58 4 0.1129 0.7243 0.3705 1 O O59 4 0.1666 0.0690 0.9806 1 ]
[0.107,0.11,0.271,0.22,0.795,0.383,0.461,0.402,0.323,0.382,0.308,0.495,0.197,0.173,0.634,0.495,0.407,0.304,0.381,0.267,1.0,0.82,0.72,0.58,0.513,0.478,0.474,0.446,0.436,0.425,0.412,0.399,0.391,0.39,0.375,0.371,0.339,0.324,0.317,0.316]
COD
2215856
C20H27N5O5
data_[H216C160N40O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [24.8730] _cell_length_b [8.4962] _cell_length_c [22.2940] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H27C20(NO)5] _chemical_formula_sum '[H216 C160 N40 O40]' _cell_volume [4701.3108] _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 0.0329 0.3725 0.8133 1.0 H H1 8 0.0364 0.4147 0.5576 1.0 H H2 8 0.0408 0.3943 0.3849 1.0 H H3 8 0.0517 0.1565 0.4545 1.0 H H4 8 0.0566 0.1202 0.9736 1.0 H H5 8 0.0743 0.2345 0.0215 1.0 H H6 8 0.0789 0.4383 0.7756 1.0 H H7 8 0.0840 0.3246 0.3441 1.0 H H8 8 0.0841 0.2698 0.8040 1.0 H H9 8 0.0854 0.1755 0.6603 1.0 H H10 8 0.0920 0.3774 0.9000 1.0 H H11 8 0.0943 0.0865 0.4128 1.0 H H12 8 0.1037 0.3847 0.4683 1.0 H H13 8 0.1320 0.3736 0.6789 1.0 H H14 8 0.1372 0.4475 0.8620 1.0 H H15 8 0.1442 0.1767 0.0893 1.0 H H16 8 0.1453 0.1555 0.5154 1.0 H H17 8 0.1454 0.0217 0.2765 1.0 H H18 8 0.1469 0.3149 0.4275 1.0 H H19 8 0.1625 0.3205 0.2308 1.0 H H20 8 0.1753 0.1425 0.8540 1.0 H H21 8 0.1867 0.4729 0.0325 1.0 H H22 8 0.2086 0.1144 0.1580 1.0 H H23 8 0.2120 0.3527 0.9890 1.0 H H24 8 0.2187 0.4589 0.7570 1.0 H H25 8 0.2224 0.3169 0.5785 1.0 H H26 8 0.2332 0.4736 0.4929 1.0 C C27 8 0.0305 0.2283 0.5918 1.0 C C28 8 0.0711 0.3749 0.8096 1.0 C C29 8 0.0758 0.2612 0.6360 1.0 C C30 8 0.0790 0.3907 0.3788 1.0 C C31 8 0.0896 0.1545 0.4470 1.0 C C32 8 0.0986 0.4447 0.8661 1.0 C C33 8 0.1030 0.4555 0.1205 1.0 C C34 8 0.1053 0.3864 0.6480 1.0 C C35 8 0.1086 0.3182 0.4337 1.0 C C36 8 0.1149 0.0443 0.0252 1.0 C C37 8 0.1719 0.0541 0.3052 1.0 C C38 8 0.1896 0.0418 0.8515 1.0 C C39 8 0.1951 0.2007 0.3029 1.0 C C40 8 0.2126 0.0141 0.1422 1.0 C C41 8 0.2177 0.4462 0.2776 1.0 C C42 8 0.2193 0.4407 0.0153 1.0 C C43 8 0.2284 0.0072 0.3949 1.0 C C44 8 0.2342 0.2540 0.3453 1.0 C C45 8 0.2488 0.3480 0.6075 1.0 C C46 8 0.2490 0.4099 0.3294 1.0 N N47 8 0.0776 0.1447 0.0043 1.0 N N48 8 0.1207 0.0947 0.4994 1.0 N N49 8 0.1465 0.0854 0.0730 1.0 N N50 8 0.1834 0.0265 0.5954 1.0 N N51 8 0.1853 0.3231 0.2614 1.0 O O52 8 0.0067 0.1058 0.5916 1.0 O O53 8 0.0164 0.3387 0.5524 1.0 O O54 8 0.0730 0.4317 0.0730 1.0 O O55 8 0.1321 0.3500 0.1458 1.0 O O56 8 0.2423 0.1033 0.9383 1.0 ]
[0.639,0.627,0.26,0.801,0.78,0.177,0.088,0.41,0.655,0.671,0.361,0.419,0.784,0.246,0.158,0.58,0.432,0.307,0.335,0.249,1.0,0.349,0.207,0.203,0.185,0.183,0.161,0.146,0.139,0.103,0.101,0.087,0.083,0.081,0.079,0.074,0.072,0.071,0.066,0.066]
COD
2108441
C31H26Cl2N4O4
data_[H104C124N16Cl8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4788] _cell_length_b [26.0041] _cell_length_c [14.7824] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5075] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H26C31N4(ClO2)2] _chemical_formula_sum '[H104 C124 N16 Cl8 O16]' _cell_volume [2806.6552] _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 0.0072 0.7818 1.0 H H1 4 0.0261 0.2072 0.1602 1.0 H H2 4 0.0494 0.5932 0.7257 1.0 H H3 4 0.0524 0.1465 0.9001 1.0 H H4 4 0.0936 0.0866 0.1611 1.0 H H5 4 0.1145 0.1958 0.7227 1.0 H H6 4 0.1629 0.1281 0.3035 1.0 H H7 4 0.1638 0.5059 0.0506 1.0 H H8 4 0.2104 0.7250 0.5346 1.0 H H9 4 0.2218 0.1139 0.0361 1.0 H H10 4 0.2298 0.0396 0.6879 1.0 H H11 4 0.2382 0.2364 0.9335 1.0 H H12 4 0.2824 0.7268 0.9897 1.0 H H13 4 0.3174 0.7317 0.0978 1.0 H H14 4 0.3296 0.6377 0.4665 1.0 H H15 4 0.3425 0.2233 0.3852 1.0 H H16 4 0.3534 0.2200 0.4922 1.0 H H17 4 0.3603 0.6179 0.1781 1.0 H H18 4 0.3790 0.7496 0.3060 1.0 H H19 4 0.4313 0.5755 0.3196 1.0 H H20 4 0.4450 0.1929 0.8317 1.0 H H21 4 0.4601 0.0934 0.4393 1.0 H H22 4 0.4620 0.1517 0.7228 1.0 H H23 4 0.4646 0.6377 0.9216 1.0 H H24 4 0.4693 0.5273 0.7218 1.0 H H25 4 0.4753 0.7053 0.4818 1.0 C C26 4 0.0030 0.0921 0.1944 1.0 C C27 4 0.0204 0.0796 0.8288 1.0 C C28 4 0.0369 0.2238 0.7061 1.0 C C29 4 0.0444 0.1167 0.2793 1.0 C C30 4 0.0626 0.0281 0.8333 1.0 C C31 4 0.0805 0.1117 0.9047 1.0 C C32 4 0.0902 0.6240 0.1728 1.0 C C33 4 0.1064 0.2343 0.1795 1.0 C C34 4 0.1580 0.7178 0.7882 1.0 C C35 4 0.1648 0.0072 0.9157 1.0 C C36 4 0.1737 0.5759 0.3405 1.0 C C37 4 0.1809 0.0921 0.9859 1.0 C C38 4 0.2226 0.0392 0.9938 1.0 C C39 4 0.2377 0.0232 0.5561 1.0 C C40 4 0.2688 0.6104 0.2098 1.0 C C41 4 0.2786 0.0503 0.6383 1.0 C C42 4 0.3030 0.2258 0.1770 1.0 C C43 4 0.3072 0.0397 0.4829 1.0 C C44 4 0.3078 0.7496 0.5409 1.0 C C45 4 0.3080 0.5647 0.5060 1.0 C C46 4 0.3115 0.5855 0.2943 1.0 C C47 4 0.3466 0.2429 0.4406 1.0 C C48 4 0.3544 0.5292 0.5839 1.0 C C49 4 0.3579 0.6156 0.5170 1.0 C C50 4 0.3912 0.0931 0.6479 1.0 C C51 4 0.4156 0.0823 0.4901 1.0 C C52 4 0.4416 0.5495 0.6713 1.0 C C53 4 0.4512 0.6346 0.6033 1.0 C C54 4 0.4597 0.1090 0.5732 1.0 C C55 4 0.4847 0.7223 0.5418 1.0 C C56 4 0.4863 0.6001 0.6843 1.0 N N57 4 0.2143 0.5444 0.4237 1.0 N N58 4 0.3161 0.0204 0.0770 1.0 N N59 4 0.4334 0.1215 0.7315 1.0 N N60 4 0.4893 0.1826 0.8859 1.0 Cl Cl61 4 0.0333 0.6501 0.0622 1.0 Cl Cl62 4 0.2578 0.0054 0.3792 1.0 O O63 4 0.2146 0.6775 0.7663 1.0 O O64 4 0.2580 0.7417 0.3078 1.0 O O65 4 0.3450 0.1841 0.1493 1.0 O O66 4 0.4155 0.2375 0.7053 1.0 ]
[0.477,0.338,0.281,0.444,0.353,0.345,0.417,0.408,0.599,0.489,0.818,0.539,0.572,0.288,0.406,0.604,0.378,0.49,0.712,0.223,1.0,0.776,0.683,0.649,0.59,0.583,0.523,0.5,0.484,0.478,0.472,0.471,0.435,0.424,0.409,0.399,0.392,0.389,0.371,0.368]
COD
2212141
C7H7NO5
data_[H28C28N4O20] 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 [8.4248] _cell_length_b [5.0585] _cell_length_c [18.0600] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1280] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H7C7NO5] _chemical_formula_sum '[H28 C28 N4 O20]' _cell_volume [769.5112] _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 0.1023 0.2390 0.5606 1.0 H H1 4 0.1468 0.7117 0.8346 1.0 H H2 4 0.1774 0.0437 0.4589 1.0 H H3 4 0.2769 0.5097 0.8088 1.0 H H4 4 0.2902 0.0339 0.7882 1.0 H H5 4 0.4096 0.6719 0.2541 1.0 H H6 4 0.4236 0.5481 0.4411 1.0 C C7 4 0.1042 0.7141 0.6750 1.0 C C8 4 0.1880 0.1235 0.5642 1.0 C C9 4 0.2060 0.6500 0.7924 1.0 C C10 4 0.2278 0.5025 0.0033 1.0 C C11 4 0.2678 0.0978 0.6385 1.0 C C12 4 0.2985 0.6261 0.2590 1.0 C C13 4 0.3491 0.7137 0.0025 1.0 N N14 4 0.2204 0.5962 0.1869 1.0 O O15 4 0.0182 0.6858 0.6220 1.0 O O16 4 0.0989 0.5561 0.7345 1.0 O O17 4 0.3491 0.6525 0.4404 1.0 O O18 4 0.3683 0.2439 0.1582 1.0 O O19 4 0.4392 0.7433 0.5552 1.0 ]
[0.428,0.223,0.319,0.416,0.62,0.488,0.227,0.521,0.471,0.394,0.312,0.872,0.723,0.454,0.254,0.502,0.9,0.234,0.773,0.417,1.0,0.845,0.493,0.432,0.317,0.239,0.221,0.218,0.216,0.213,0.208,0.191,0.176,0.167,0.164,0.144,0.143,0.141,0.134,0.133]
COD
2226383
C13H11Cl2NO4S
data_[H88C104S8N8Cl16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [46.9090] _cell_length_b [4.9469] _cell_length_c [12.9190] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9380] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H11C13SN(ClO2)2] _chemical_formula_sum '[H88 C104 S8 N8 Cl16 O32]' _cell_volume [2981.8218] _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 0.0163 0.3092 0.4486 1.0 H H1 8 0.0335 0.0357 0.3230 1.0 H H2 8 0.0718 0.2507 0.8601 1.0 H H3 8 0.0754 0.0138 0.6546 1.0 H H4 8 0.1192 0.3570 0.8995 1.0 H H5 8 0.1245 0.2400 0.7110 1.0 H H6 8 0.1273 0.0030 0.7870 1.0 H H7 8 0.1630 0.4779 0.1740 1.0 H H8 8 0.1888 0.3170 0.8881 1.0 H H9 8 0.1976 0.1796 0.2436 1.0 H H10 8 0.2240 0.0242 0.9596 1.0 C C11 8 0.0319 0.1960 0.4667 1.0 C C12 8 0.0425 0.0290 0.3906 1.0 C C13 8 0.0442 0.1911 0.5642 1.0 C C14 8 0.0653 0.1418 0.9113 1.0 C C15 8 0.0667 0.0221 0.5866 1.0 C C16 8 0.0775 0.1437 0.0091 1.0 C C17 8 0.1019 0.3242 0.0382 1.0 C C18 8 0.1726 0.4165 0.0259 1.0 C C19 8 0.1748 0.3855 0.1325 1.0 C C20 8 0.1910 0.2844 0.9594 1.0 C C21 8 0.1952 0.2122 0.1723 1.0 C C22 8 0.2117 0.1130 0.0002 1.0 C C23 8 0.2130 0.0798 0.1065 1.0 S S24 8 0.1457 0.3763 0.4725 1.0 N N25 8 0.1176 0.4252 0.9575 1.0 Cl Cl26 8 0.0308 0.4014 0.6602 1.0 Cl Cl27 8 0.2382 0.1411 0.6591 1.0 O O28 8 0.1073 0.3795 0.1281 1.0 O O29 8 0.1231 0.1614 0.7683 1.0 O O30 8 0.1386 0.1698 0.5460 1.0 O O31 8 0.1538 0.3032 0.3694 1.0 ]
[0.084,0.647,0.907,0.879,0.856,0.474,0.66,0.357,0.254,0.636,0.308,0.693,0.636,0.163,0.696,0.647,0.433,0.719,0.445,0.996,1.0,0.705,0.452,0.305,0.299,0.225,0.192,0.189,0.187,0.179,0.161,0.132,0.115,0.109,0.108,0.103,0.097,0.09,0.09,0.089]
COD
2012908
C8H5I2NO4
data_[H20C32I8N4O16] 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 [Pnma] _cell_length_a [8.0608] _cell_length_b [12.4501] _cell_length_c [11.6790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [H5C8I2NO4] _chemical_formula_sum '[H20 C32 I8 N4 O16]' _cell_volume [1172.0784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 8 0.0605 0.2202 0.8037 0.5 H H1 8 0.0903 0.0886 0.3842 1.0 H H2 8 0.1657 0.1777 0.8334 0.5 H H3 8 0.2395 0.2075 0.8543 0.5 C C4 8 0.1006 0.1527 0.3440 1.0 C C5 8 0.1341 0.1529 0.2269 1.0 C C6 4 0.0705 0.2500 0.9732 1.0 C C7 4 0.0833 0.2500 0.3985 1.0 C C8 4 0.1402 0.2500 0.8558 1.0 C C9 4 0.1503 0.2500 0.1689 1.0 I I10 8 0.1688 0.0077 0.1419 1.0 N N11 4 0.0485 0.2500 0.5223 1.0 O O12 8 0.0328 0.1638 0.5705 1.0 O O13 4 0.0711 0.7500 0.9990 1.0 O O14 4 0.1962 0.2500 0.0539 1.0 ]
[0.34,0.262,0.2,0.318,0.362,0.258,0.397,0.471,0.518,0.708,0.379,0.444,0.298,0.474,0.618,0.477,0.309,0.56,0.568,0.531,1.0,0.62,0.618,0.526,0.524,0.511,0.413,0.324,0.314,0.293,0.29,0.272,0.254,0.249,0.235,0.207,0.202,0.202,0.199,0.188]
COD
2204294
C18H18N4O8Ru2
data_[H36Ru4C36N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 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 [9.3027] _cell_length_b [9.9520] _cell_length_c [12.4740] _cell_angle_alpha [83.8200] _cell_angle_beta [78.9250] _cell_angle_gamma [76.8810] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H9RuC9(NO2)2] _chemical_formula_sum '[H36 Ru4 C36 N8 O16]' _cell_volume [1101.2808] _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 0.0351 0.3342 0.8094 1.0 H H1 2 0.0725 0.3320 0.6815 1.0 Ru Ru2 2 0.0833 0.1889 0.1913 1.0 H H3 2 0.0946 0.6288 0.2595 1.0 H H4 2 0.1735 0.1690 0.9445 1.0 H H5 2 0.1743 0.5128 0.4436 1.0 Ru Ru6 2 0.1835 0.7591 0.6771 1.0 H H7 2 0.1896 0.4894 0.0218 1.0 H H8 2 0.2576 0.2959 0.5224 1.0 H H9 2 0.2665 0.6032 0.0493 1.0 H H10 2 0.3452 0.6245 0.3291 1.0 H H11 2 0.3460 0.2860 0.2140 1.0 H H12 2 0.3477 0.5039 0.9566 1.0 H H13 2 0.3628 0.8145 0.9947 1.0 H H14 2 0.3697 0.1393 0.8015 1.0 H H15 2 0.3770 0.8740 0.4910 1.0 H H16 2 0.3909 0.8599 0.1649 1.0 H H17 2 0.4087 0.4840 0.7030 1.0 H H18 2 0.4620 0.1250 0.5580 1.0 H H19 2 0.4870 0.7340 0.8200 1.0 C C20 2 0.0064 0.3777 0.7419 1.0 C C21 2 0.0163 0.5269 0.7332 1.0 C C22 2 0.0606 0.0249 0.1502 1.0 C C23 2 0.1002 0.7976 0.5525 1.0 C C24 2 0.1789 0.6536 0.9092 1.0 C C25 2 0.1840 0.0895 0.2972 1.0 C C26 2 0.2079 0.9376 0.6714 1.0 C C27 2 0.2523 0.5535 0.9916 1.0 C C28 2 0.2678 0.1736 0.9565 1.0 C C29 2 0.2755 0.4707 0.4301 1.0 C C30 2 0.3250 0.3427 0.4776 1.0 C C31 2 0.3765 0.5370 0.3618 1.0 C C32 2 0.3843 0.1540 0.8706 1.0 C C33 2 0.4171 0.2103 0.0748 1.0 C C34 2 0.4573 0.8159 0.0085 1.0 C C35 2 0.4739 0.8431 0.1093 1.0 C C36 2 0.4764 0.5289 0.6565 1.0 C C37 2 0.4779 0.2826 0.4584 1.0 N N38 2 0.2812 0.1995 0.0582 1.0 N N39 2 0.4232 0.6561 0.6108 1.0 N N40 2 0.4300 0.2434 0.1744 1.0 N N41 2 0.4715 0.8406 0.4899 1.0 O O42 2 0.0381 0.6862 0.9248 1.0 O O43 2 0.0446 0.8164 0.4758 1.0 O O44 2 0.0494 0.9214 0.1224 1.0 O O45 2 0.1011 0.3856 0.2339 1.0 O O46 2 0.1425 0.5549 0.6953 1.0 O O47 2 0.2215 0.0503 0.6673 1.0 O O48 2 0.2456 0.0260 0.3636 1.0 O O49 2 0.2636 0.6979 0.8277 1.0 ]
[0.134,0.395,0.125,0.142,0.358,0.361,0.462,0.403,0.421,0.39,0.302,0.357,0.304,0.337,0.324,0.459,0.204,0.35,0.284,0.381,1.0,0.675,0.643,0.625,0.59,0.571,0.555,0.547,0.517,0.514,0.502,0.489,0.482,0.479,0.459,0.444,0.431,0.429,0.39,0.387]
COD
2235486
C11H6N2O
data_[H24C44N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4809] _cell_length_b [22.2091] _cell_length_c [3.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [H6C11N2O] _chemical_formula_sum '[H24 C44 N8 O4]' _cell_volume [942.6226] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 8 0.0936 0.4374 0.1309 0.5 H H1 8 0.1140 0.9050 0.6370 0.5 H H2 8 0.1853 0.3469 0.2801 1.0 H H3 8 0.2038 0.0789 0.8542 0.5 H H4 8 0.2478 0.0728 0.4465 0.5 C C5 8 0.0553 0.2927 0.0857 1.0 C C6 8 0.0555 0.4003 0.0803 1.0 C C7 8 0.1098 0.2366 0.1829 1.0 C C8 8 0.1103 0.3468 0.1663 1.0 C C9 8 0.1560 0.0544 0.6541 0.5 C C10 8 0.2020 0.0082 0.6697 0.5 C C11 8 0.2499 0.4461 0.3108 0.5 N N12 8 0.1519 0.1917 0.2675 1.0 O O13 8 0.1308 0.4508 0.1768 0.5 ]
[0.555,0.286,0.579,0.088,0.581,0.373,0.573,0.581,0.826,0.555,0.177,0.171,0.724,0.951,0.865,0.381,0.921,0.394,0.563,0.579,1.0,0.378,0.267,0.157,0.148,0.143,0.135,0.089,0.083,0.073,0.069,0.052,0.048,0.046,0.044,0.043,0.043,0.042,0.04,0.039]
COD
2204728
C35H27NO5V
data_[V4H108C140N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [15.2910] _cell_length_b [18.9730] _cell_length_c [9.8310] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [VH27C35NO5] _chemical_formula_sum '[V4 H108 C140 N4 O20]' _cell_volume [2824.9265] _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 [ V V0 4 0.1725 0.5087 0.1707 1.0 H H1 4 0.0208 0.5264 0.8665 1.0 H H2 4 0.0270 0.1392 0.4240 1.0 H H3 4 0.0388 0.7337 0.1953 1.0 H H4 4 0.0417 0.1967 0.6730 1.0 H H5 4 0.0479 0.1051 0.0743 1.0 H H6 4 0.0945 0.6195 0.5377 1.0 H H7 4 0.1293 0.5785 0.7607 1.0 H H8 4 0.1506 0.0506 0.9629 1.0 H H9 4 0.1720 0.6990 0.9798 1.0 H H10 4 0.1745 0.6949 0.3678 1.0 H H11 4 0.1858 0.2253 0.6558 1.0 H H12 4 0.2518 0.1790 0.2708 1.0 H H13 4 0.2661 0.6794 0.1805 1.0 H H14 4 0.2681 0.1739 0.9311 1.0 H H15 4 0.2743 0.0627 0.3168 1.0 H H16 4 0.3333 0.2371 0.5703 1.0 H H17 4 0.3635 0.7340 0.7684 1.0 H H18 4 0.3671 0.5319 0.5424 1.0 H H19 4 0.3687 0.6279 0.6550 1.0 H H20 4 0.3748 0.6263 0.0412 1.0 H H21 4 0.4129 0.0386 0.3029 1.0 H H22 4 0.4150 0.1216 0.6585 1.0 H H23 4 0.4571 0.6409 0.3139 1.0 H H24 4 0.4597 0.0135 0.7499 1.0 H H25 4 0.4677 0.2453 0.2042 1.0 H H26 4 0.4774 0.0510 0.0525 1.0 H H27 4 0.4985 0.1778 0.5129 1.0 C C28 4 0.0070 0.5425 0.7767 1.0 C C29 4 0.0199 0.2231 0.2991 1.0 C C30 4 0.0327 0.0892 0.9846 1.0 C C31 4 0.0517 0.5977 0.5819 1.0 C C32 4 0.0593 0.1663 0.3699 1.0 C C33 4 0.0678 0.2357 0.7196 1.0 C C34 4 0.0723 0.5737 0.7142 1.0 C C35 4 0.0939 0.0570 0.9169 1.0 C C36 4 0.1469 0.1490 0.3617 1.0 C C37 4 0.1538 0.2472 0.2099 1.0 C C38 4 0.1875 0.0885 0.4428 1.0 C C39 4 0.1936 0.1901 0.2792 1.0 C C40 4 0.2112 0.7339 0.0153 1.0 C C41 4 0.2131 0.7026 0.4481 1.0 C C42 4 0.2564 0.0503 0.4002 1.0 C C43 4 0.2675 0.7222 0.1349 1.0 C C44 4 0.2688 0.5815 0.4232 1.0 C C45 4 0.2718 0.6499 0.4986 1.0 C C46 4 0.3006 0.5051 0.9731 1.0 C C47 4 0.3147 0.0420 0.9088 1.0 C C48 4 0.3222 0.1664 0.9850 1.0 C C49 4 0.3230 0.5248 0.4685 1.0 C C50 4 0.3258 0.7260 0.6872 1.0 C C51 4 0.3287 0.6624 0.6197 1.0 C C52 4 0.3618 0.2197 0.0676 1.0 C C53 4 0.3640 0.1015 0.9832 1.0 C C54 4 0.3798 0.5386 0.9275 1.0 C C55 4 0.4078 0.6033 0.9820 1.0 C C56 4 0.4304 0.5051 0.8403 1.0 C C57 4 0.4429 0.2098 0.1460 1.0 C C58 4 0.4475 0.0934 0.0573 1.0 C C59 4 0.4664 0.1008 0.6368 1.0 C C60 4 0.4838 0.6342 0.9499 1.0 C C61 4 0.4868 0.1471 0.1376 1.0 C C62 4 0.4933 0.0363 0.6913 1.0 N N63 4 0.0758 0.0342 0.7866 1.0 O O64 4 0.1040 0.5597 0.0814 1.0 O O65 4 0.1538 0.0753 0.5518 1.0 O O66 4 0.2102 0.5787 0.3169 1.0 O O67 4 0.2620 0.0571 0.8011 1.0 O O68 4 0.2790 0.5306 0.0835 1.0 ]
[0.551,0.306,0.32,0.37,0.323,0.319,0.281,0.375,0.248,0.444,0.164,0.646,0.232,0.511,0.276,0.644,0.561,0.145,0.229,0.657,1.0,0.875,0.855,0.729,0.728,0.724,0.715,0.694,0.679,0.663,0.656,0.621,0.559,0.555,0.554,0.553,0.549,0.538,0.536,0.529]
COD
2214062
C14H11N3O4
data_[H44C56N12O16] 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 [8.2363] _cell_length_b [12.8340] _cell_length_c [15.0106] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H11C14N3O4] _chemical_formula_sum '[H44 C56 N12 O16]' _cell_volume [1367.7924] _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 0.0776 0.1245 0.2133 1.0 H H1 4 0.1062 0.0229 0.7751 1.0 H H2 4 0.1200 0.5660 0.0020 1.0 H H3 4 0.1879 0.1558 0.0262 1.0 H H4 4 0.2490 0.7327 0.1774 1.0 H H5 4 0.3295 0.1928 0.3592 1.0 H H6 4 0.3385 0.5620 0.2238 1.0 H H7 4 0.3448 0.1303 0.8895 1.0 H H8 4 0.3874 0.0239 0.1283 1.0 H H9 4 0.4266 0.0389 0.5726 1.0 H H10 4 0.4415 0.6333 0.7815 1.0 C C11 4 0.0542 0.6330 0.8278 1.0 C C12 4 0.0581 0.7397 0.8436 1.0 C C13 4 0.0839 0.1958 0.2258 1.0 C C14 4 0.0996 0.0940 0.7616 1.0 C C15 4 0.1978 0.5539 0.8972 1.0 C C16 4 0.2245 0.1432 0.5423 1.0 C C17 4 0.2337 0.2364 0.3125 1.0 C C18 4 0.2425 0.1583 0.8307 1.0 C C19 4 0.3023 0.1718 0.0850 1.0 C C20 4 0.3562 0.2251 0.6115 1.0 C C21 4 0.3616 0.7175 0.2375 1.0 C C22 4 0.4152 0.6158 0.2653 1.0 C C23 4 0.4207 0.0931 0.1470 1.0 C C24 4 0.4772 0.7024 0.7999 1.0 N N25 4 0.1884 0.5294 0.9810 1.0 N N26 4 0.2168 0.7136 0.4341 1.0 N N27 4 0.3027 0.0493 0.5473 1.0 O O28 4 0.0553 0.1583 0.4873 1.0 O O29 4 0.2065 0.6227 0.4524 1.0 O O30 4 0.3025 0.5109 0.8734 1.0 O O31 4 0.3553 0.7334 0.9864 1.0 ]
[0.301,0.24,0.17,0.153,0.401,0.251,0.278,0.108,0.253,0.522,0.344,0.622,0.332,0.5,0.264,0.26,0.551,0.453,0.45,0.341,1.0,0.486,0.192,0.14,0.138,0.127,0.112,0.101,0.085,0.063,0.061,0.052,0.051,0.048,0.046,0.046,0.045,0.045,0.043,0.042]
COD
2204310
C44H46CeN5O15Zn2
data_[Ce2Zn4H92C88N10O30] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.3384] _cell_length_b [13.6971] _cell_length_c [16.4806] _cell_angle_alpha [104.4340] _cell_angle_beta [99.3740] _cell_angle_gamma [100.1100] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CeZn2H46C44(NO3)5] _chemical_formula_sum '[Ce2 Zn4 H92 C88 N10 O30]' _cell_volume [2382.2106] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.1482 0.2634 0.2578 1.0 Zn Zn1 2 0.2117 0.4044 0.0801 1.0 Zn Zn2 2 0.2147 0.0739 0.4015 1.0 H H3 2 0.0159 0.0128 0.0898 1.0 H H4 2 0.0339 0.2319 0.6098 1.0 H H5 2 0.0660 0.1986 0.7987 1.0 H H6 2 0.0695 0.4403 0.9175 1.0 H H7 2 0.0809 0.6760 0.2286 1.0 H H8 2 0.0944 0.0877 0.9555 1.0 H H9 2 0.1007 0.4706 0.6024 1.0 H H10 2 0.1007 0.5345 0.8222 1.0 H H11 2 0.1048 0.3402 0.6723 1.0 H H12 2 0.1112 0.4474 0.5034 1.0 H H13 2 0.1177 0.0318 0.5576 1.0 H H14 2 0.1433 0.9333 0.6508 1.0 H H15 2 0.1469 0.8004 0.1207 1.0 H H16 2 0.1492 0.7549 0.3174 1.0 H H17 2 0.1592 0.6744 0.4273 1.0 H H18 2 0.1646 0.1332 0.7820 1.0 H H19 2 0.1661 0.1967 0.8757 1.0 H H20 2 0.1775 0.8712 0.9138 1.0 H H21 2 0.1776 0.2584 0.6351 1.0 H H22 2 0.1780 0.6993 0.0685 1.0 H H23 2 0.1784 0.5579 0.4102 1.0 H H24 2 0.2238 0.7154 0.2487 1.0 H H25 2 0.2763 0.8042 0.0980 1.0 H H26 2 0.2856 0.8322 0.6393 1.0 H H27 2 0.2910 0.6433 0.8427 1.0 H H28 2 0.2916 0.8935 0.9934 1.0 H H29 2 0.2969 0.3236 0.7971 1.0 H H30 2 0.3283 0.0786 0.9541 1.0 H H31 2 0.3585 0.5453 0.5573 1.0 H H32 2 0.3591 0.0172 0.2506 1.0 H H33 2 0.3636 0.4262 0.7137 1.0 H H34 2 0.3699 0.6564 0.6177 1.0 H H35 2 0.3937 0.8267 0.5308 1.0 H H36 2 0.4126 0.5622 0.4267 1.0 H H37 2 0.4244 0.3295 0.9234 1.0 H H38 2 0.4258 0.1664 0.6912 1.0 H H39 2 0.4330 0.1733 0.9600 1.0 H H40 2 0.4438 0.6572 0.9600 1.0 H H41 2 0.4441 0.4647 0.2387 1.0 H H42 2 0.4598 0.1792 0.1976 1.0 H H43 2 0.4651 0.5914 0.6393 1.0 H H44 2 0.4659 0.0765 0.9849 1.0 H H45 2 0.4699 0.3506 0.5704 1.0 H H46 2 0.4795 0.8974 0.8653 1.0 H H47 2 0.4929 0.8328 0.4286 1.0 H H48 2 0.4953 0.0743 0.7823 1.0 C C49 2 0.0163 0.7400 0.9505 1.0 C C50 2 0.0333 0.0669 0.8320 1.0 C C51 2 0.0377 0.0451 0.9068 1.0 C C52 2 0.0590 0.0012 0.2455 1.0 C C53 2 0.1066 0.2859 0.6230 1.0 C C54 2 0.1075 0.4251 0.5520 1.0 C C55 2 0.1118 0.3276 0.5494 1.0 C C56 2 0.1145 0.1566 0.8212 1.0 C C57 2 0.1236 0.2540 0.4688 1.0 C C58 2 0.1442 0.7948 0.9982 1.0 C C59 2 0.1455 0.4845 0.9260 1.0 C C60 2 0.1545 0.6966 0.2727 1.0 C C61 2 0.1634 0.5405 0.8685 1.0 C C62 2 0.1689 0.6144 0.3902 1.0 C C63 2 0.1692 0.6095 0.3087 1.0 C C64 2 0.1735 0.9895 0.5521 1.0 C C65 2 0.1827 0.5127 0.2495 1.0 C C66 2 0.1888 0.9314 0.6085 1.0 C C67 2 0.1903 0.7728 0.0782 1.0 C C68 2 0.2114 0.8599 0.9651 1.0 C C69 2 0.2722 0.8710 0.6012 1.0 C C70 2 0.2761 0.6053 0.8810 1.0 C C71 2 0.3158 0.9267 0.4807 1.0 C C72 2 0.3229 0.2428 0.0893 1.0 C C73 2 0.3368 0.8679 0.5367 1.0 C C74 2 0.3428 0.5565 0.0070 1.0 C C75 2 0.3671 0.6137 0.9508 1.0 C C76 2 0.3747 0.3672 0.8145 1.0 C C77 2 0.3762 0.9242 0.4073 1.0 C C78 2 0.3861 0.9791 0.2863 1.0 C C79 2 0.3988 0.2605 0.4081 1.0 C C80 2 0.4015 0.1658 0.0733 1.0 C C81 2 0.4077 0.1197 0.9857 1.0 C C82 2 0.4136 0.4283 0.7650 1.0 C C83 2 0.4149 0.6074 0.5938 1.0 C C84 2 0.4332 0.5640 0.0858 1.0 C C85 2 0.4504 0.3704 0.8895 1.0 C C86 2 0.4659 0.8695 0.3915 1.0 C C87 2 0.4676 0.1472 0.1426 1.0 C C88 2 0.4709 0.5072 0.2062 1.0 C C89 2 0.4736 0.9251 0.2665 1.0 C C90 2 0.4771 0.6178 0.4579 1.0 C C91 2 0.4858 0.1298 0.6796 1.0 C C92 2 0.4937 0.6521 0.5430 1.0 N N93 2 0.1133 0.7265 0.7294 1.0 N N94 2 0.2332 0.4913 0.9935 1.0 N N95 2 0.2357 0.9876 0.4898 1.0 N N96 2 0.3381 0.9789 0.3550 1.0 N N97 2 0.3959 0.5033 0.1333 1.0 O O98 2 0.0271 0.2406 0.1166 1.0 O O99 2 0.0340 0.6461 0.7221 1.0 O O100 2 0.0412 0.3235 0.0184 1.0 O O101 2 0.0664 0.9747 0.3133 1.0 O O102 2 0.0791 0.8110 0.7389 1.0 O O103 2 0.1197 0.1624 0.4692 1.0 O O104 2 0.1297 0.0809 0.2409 1.0 O O105 2 0.1385 0.2880 0.4066 1.0 O O106 2 0.1561 0.5051 0.1700 1.0 O O107 2 0.2207 0.7233 0.7284 1.0 O O108 2 0.2208 0.4462 0.2795 1.0 O O109 2 0.2900 0.2649 0.1588 1.0 O O110 2 0.2977 0.2869 0.0332 1.0 O O111 2 0.3496 0.2607 0.3347 1.0 O O112 2 0.3647 0.1935 0.4446 1.0 ]
[0.247,0.238,0.497,0.256,0.456,0.305,0.296,0.3,0.272,0.219,0.252,0.265,0.516,0.383,0.506,0.373,0.508,0.524,0.523,0.382,1.0,0.997,0.64,0.6,0.594,0.553,0.492,0.483,0.48,0.468,0.468,0.467,0.449,0.44,0.427,0.411,0.405,0.402,0.395,0.383]
COD
2220396
C10H11N3O3
data_[H44C40N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.4453] _cell_length_b [9.5438] _cell_length_c [14.8200] _cell_angle_alpha [72.6600] _cell_angle_beta [77.3700] _cell_angle_gamma [75.5900] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H11C10(NO)3] _chemical_formula_sum '[H44 C40 N12 O12]' _cell_volume [1090.7690] _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 0.0526 0.7426 0.4590 1.0 H H1 2 0.0669 0.7792 0.5529 1.0 H H2 2 0.0673 0.0307 0.9023 1.0 H H3 2 0.0741 0.7025 0.1856 1.0 H H4 2 0.1418 0.8715 0.4530 1.0 H H5 2 0.1433 0.2814 0.6343 1.0 H H6 2 0.1620 0.4260 0.0248 1.0 H H7 2 0.1631 0.6778 0.7913 1.0 H H8 2 0.1724 0.5402 0.2244 1.0 H H9 2 0.2087 0.0577 0.5924 1.0 H H10 2 0.2574 0.6534 0.1390 1.0 H H11 2 0.2794 0.2229 0.3967 1.0 H H12 2 0.2938 0.2695 0.9736 1.0 H H13 2 0.3166 0.9466 0.9598 1.0 H H14 2 0.3614 0.3568 0.3898 1.0 H H15 2 0.3708 0.0516 0.2975 1.0 H H16 2 0.3719 0.3028 0.2982 1.0 H H17 2 0.4084 0.1176 0.0160 1.0 H H18 2 0.4107 0.5939 0.8493 1.0 H H19 2 0.4370 0.8262 0.2556 1.0 H H20 2 0.4816 0.2376 0.9299 1.0 H H21 2 0.4870 0.6220 0.5400 1.0 C C22 2 0.0947 0.8618 0.8412 1.0 C C23 2 0.0951 0.5678 0.0990 1.0 C C24 2 0.1215 0.7744 0.4895 1.0 C C25 2 0.1374 0.9432 0.8915 1.0 C C26 2 0.1551 0.6207 0.1682 1.0 C C27 2 0.1948 0.7317 0.8251 1.0 C C28 2 0.2413 0.2144 0.6474 1.0 C C29 2 0.2810 0.0804 0.6227 1.0 C C30 2 0.2818 0.6655 0.4954 1.0 C C31 2 0.2865 0.8925 0.9257 1.0 C C32 2 0.3424 0.6824 0.8596 1.0 C C33 2 0.3490 0.2475 0.6917 1.0 C C34 2 0.3713 0.2712 0.3661 1.0 C C35 2 0.3925 0.7622 0.9099 1.0 C C36 2 0.4032 0.2229 0.9879 1.0 C C37 2 0.4273 0.9777 0.6421 1.0 C C38 2 0.4436 0.2916 0.0568 1.0 C C39 2 0.4685 0.9849 0.3118 1.0 C C40 2 0.4710 0.8358 0.6126 1.0 C C41 2 0.4926 0.1501 0.7134 1.0 N N42 2 0.0610 0.0837 0.1971 1.0 N N43 2 0.1929 0.4531 0.0657 1.0 N N44 2 0.3087 0.3924 0.7160 1.0 N N45 2 0.3467 0.3952 0.0915 1.0 N N46 2 0.3643 0.8168 0.5694 1.0 N N47 2 0.3960 0.6913 0.5367 1.0 O O48 2 0.0396 0.3744 0.9283 1.0 O O49 2 0.0875 0.1457 0.2518 1.0 O O50 2 0.1593 0.9792 0.1728 1.0 O O51 2 0.1780 0.4769 0.6982 1.0 O O52 2 0.3118 0.5545 0.4639 1.0 O O53 2 0.4098 0.4215 0.7519 1.0 ]
[0.296,0.263,0.131,0.318,0.309,0.155,0.609,0.227,0.249,0.229,0.263,0.261,0.33,0.265,0.227,0.223,0.248,0.54,0.171,0.398,1.0,0.2,0.138,0.126,0.11,0.087,0.084,0.072,0.07,0.068,0.068,0.067,0.06,0.06,0.058,0.056,0.053,0.052,0.051,0.049]
COD
2205456
C15H19ClN2O5
data_[H76C60N8Cl4O20] 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 [6.1260] _cell_length_b [8.4050] _cell_length_c [31.3453] _cell_angle_alpha [90.0000] _cell_angle_beta [98.9862] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H19C15N2ClO5] _chemical_formula_sum '[H76 C60 N8 Cl4 O20]' _cell_volume [1594.1301] _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 0.0114 0.6250 0.6164 1.0 H H1 4 0.0721 0.0577 0.6770 1.0 H H2 4 0.1258 0.0417 0.7509 1.0 H H3 4 0.1754 0.0519 0.8171 1.0 H H4 4 0.2128 0.1385 0.4026 1.0 H H5 4 0.2328 0.7004 0.5253 1.0 H H6 4 0.2465 0.1103 0.4526 1.0 H H7 4 0.2471 0.6685 0.8599 1.0 H H8 4 0.2593 0.6030 0.4061 1.0 H H9 4 0.2595 0.1071 0.9566 1.0 H H10 4 0.2652 0.6173 0.0349 1.0 H H11 4 0.3734 0.1555 0.2452 1.0 H H12 4 0.3951 0.0200 0.4241 1.0 H H13 4 0.4019 0.7018 0.0031 1.0 H H14 4 0.4112 0.0011 0.8815 1.0 H H15 4 0.4156 0.1586 0.3178 1.0 H H16 4 0.4403 0.7490 0.0883 1.0 H H17 4 0.4891 0.0241 0.9577 1.0 H H18 4 0.4994 0.2239 0.1770 1.0 C C19 4 0.0007 0.5912 0.7634 1.0 C C20 4 0.0340 0.5986 0.8078 1.0 C C21 4 0.0657 0.0886 0.8321 1.0 C C22 4 0.1254 0.6529 0.6922 1.0 C C23 4 0.1519 0.6559 0.7392 1.0 C C24 4 0.2235 0.6664 0.8299 1.0 C C25 4 0.2905 0.7198 0.6704 1.0 C C26 4 0.2945 0.0055 0.8992 1.0 C C27 4 0.3199 0.1181 0.4278 1.0 C C28 4 0.3381 0.7142 0.0290 1.0 C C29 4 0.3451 0.7263 0.7623 1.0 C C30 4 0.3742 0.7294 0.8079 1.0 C C31 4 0.3805 0.0911 0.9404 1.0 C C32 4 0.4774 0.7063 0.1960 1.0 C C33 4 0.4976 0.2042 0.2606 1.0 N N34 4 0.1009 0.0765 0.8739 1.0 N N35 4 0.4839 0.2487 0.9341 1.0 Cl Cl36 4 0.1691 0.2441 0.0638 1.0 O O37 4 0.0040 0.6513 0.9429 0.613 O O38 4 0.0090 0.6855 0.9240 0.387 O O39 4 0.0971 0.0965 0.0426 0.613 O O40 4 0.1439 0.0856 0.0639 0.387 O O41 4 0.1860 0.1980 0.5240 0.387 O O42 4 0.2184 0.1984 0.1078 0.613 O O43 4 0.2733 0.7162 0.6291 1.0 O O44 4 0.3480 0.2099 0.5910 0.387 O O45 4 0.3670 0.2137 0.5506 0.613 ]
[0.235,0.218,0.259,0.288,0.255,0.333,0.191,0.237,0.224,0.521,0.285,0.325,0.222,0.344,0.385,0.287,0.391,0.173,0.408,0.291,1.0,0.881,0.7,0.627,0.403,0.348,0.307,0.298,0.261,0.255,0.253,0.206,0.18,0.158,0.158,0.146,0.144,0.142,0.141,0.138]
COD
2232734
C19H15BrN4
data_[H60C76Br4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0661] _cell_length_b [8.0357] _cell_length_c [24.6970] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6510] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H15C19BrN4] _chemical_formula_sum '[H60 C76 Br4 N16]' _cell_volume [1790.4932] _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 0.0058 0.0215 0.7357 1.0 H H1 4 0.0594 0.6727 0.6720 1.0 H H2 4 0.0618 0.6022 0.9556 1.0 H H3 4 0.1077 0.0476 0.6183 1.0 H H4 4 0.1383 0.6278 0.4740 1.0 H H5 4 0.1557 0.0534 0.3459 1.0 H H6 4 0.1924 0.2412 0.1756 1.0 H H7 4 0.2191 0.6401 0.6552 1.0 H H8 4 0.3184 0.1167 0.5028 1.0 H H9 4 0.3881 0.7384 0.3410 1.0 H H10 4 0.3924 0.1122 0.0170 1.0 H H11 4 0.4092 0.5274 0.7280 1.0 H H12 4 0.4438 0.1698 0.3529 1.0 H H13 4 0.4544 0.5425 0.4067 1.0 H H14 4 0.4565 0.5756 0.1856 1.0 C C15 4 0.0230 0.5254 0.4090 1.0 C C16 4 0.0260 0.6885 0.9329 1.0 C C17 4 0.0729 0.6509 0.4435 1.0 C C18 4 0.0744 0.1557 0.6115 1.0 C C19 4 0.0785 0.1402 0.9194 1.0 C C20 4 0.0786 0.0566 0.1366 1.0 C C21 4 0.0970 0.5140 0.7673 1.0 C C22 4 0.1252 0.2175 0.1457 1.0 C C23 4 0.1370 0.5897 0.6715 1.0 C C24 4 0.1858 0.0268 0.3120 1.0 C C25 4 0.3264 0.5178 0.7472 1.0 C C26 4 0.3611 0.6393 0.0667 1.0 C C27 4 0.3762 0.1459 0.5346 1.0 C C28 4 0.4161 0.0257 0.5741 1.0 C C29 4 0.4221 0.1932 0.0427 1.0 C C30 4 0.4474 0.7307 0.8723 1.0 C C31 4 0.4592 0.0639 0.3355 1.0 C C32 4 0.4881 0.6513 0.4114 1.0 C C33 4 0.4932 0.5676 0.8787 1.0 Br Br34 4 0.2931 0.0382 0.7718 1.0 N N35 4 0.1238 0.2289 0.4275 1.0 N N36 4 0.1865 0.5421 0.7273 1.0 N N37 4 0.3150 0.7279 0.5616 1.0 N N38 4 0.3270 0.0222 0.2988 1.0 ]
[0.294,0.24,0.241,0.259,0.259,0.406,0.218,0.411,0.562,0.202,0.268,0.346,0.284,0.447,0.346,0.32,0.642,0.606,0.383,0.426,1.0,0.395,0.246,0.242,0.191,0.187,0.167,0.139,0.138,0.135,0.124,0.123,0.113,0.112,0.11,0.106,0.092,0.088,0.088,0.087]
COD
2234850
C24H42Ag2Cl2N4O13
data_[Ag8H168C96N16Cl8O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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 [25.3322] _cell_length_b [11.2100] _cell_length_c [12.3721] _cell_angle_alpha [90.0000] _cell_angle_beta [97.9170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag2H42C24N4Cl2O13] _chemical_formula_sum '[Ag8 H168 C96 N16 Cl8 O52]' _cell_volume [3479.8672] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.1135 0.1130 0.8757 1.0 H H1 8 0.0086 0.1487 0.0901 1.0 H H2 8 0.0141 0.1580 0.7010 1.0 H H3 8 0.0255 0.4086 0.8513 1.0 H H4 8 0.0485 0.0731 0.2537 1.0 H H5 8 0.0582 0.2111 0.2591 1.0 H H6 8 0.0586 0.0777 0.0644 1.0 H H7 8 0.0644 0.4875 0.3309 1.0 H H8 8 0.0646 0.4810 0.5282 1.0 H H9 8 0.0701 0.3873 0.7773 1.0 H H10 8 0.1194 0.4730 0.0903 1.0 H H11 8 0.1629 0.4896 0.9086 1.0 H H12 8 0.1635 0.3610 0.8591 1.0 H H13 8 0.1800 0.3805 0.9847 1.0 H H14 8 0.2042 0.1485 0.4544 1.0 H H15 8 0.2158 0.0966 0.1540 0.65 H H16 8 0.2168 0.2422 0.3195 0.35 H H17 8 0.2245 0.1234 0.8259 1.0 H H18 8 0.2254 0.0734 0.7078 1.0 H H19 8 0.2271 0.4534 0.2002 1.0 H H20 8 0.2305 0.0226 0.4764 1.0 H H21 8 0.2343 0.1870 0.2126 0.35 H H22 8 0.2373 0.3736 0.5687 1.0 H H23 8 0.2392 0.1965 0.2375 0.65 C C24 8 0.0472 0.1478 0.1008 1.0 C C25 8 0.0614 0.4279 0.8408 1.0 C C26 8 0.0668 0.2559 0.0495 1.0 C C27 8 0.0671 0.1381 0.2236 1.0 C C28 8 0.0869 0.4491 0.0448 1.0 C C29 8 0.0993 0.3892 0.9398 1.0 C C30 8 0.1250 0.1175 0.2487 1.0 C C31 8 0.1567 0.4067 0.9214 1.0 C C32 8 0.2072 0.0540 0.3142 1.0 C C33 8 0.2083 0.1825 0.2631 0.35 C C34 8 0.2107 0.1392 0.2200 0.65 C C35 8 0.2281 0.0913 0.4296 1.0 C C36 8 0.2350 0.0574 0.7842 1.0 N N37 8 0.0894 0.2610 0.9637 1.0 N N38 8 0.1485 0.0336 0.3054 1.0 Cl Cl39 8 0.1057 0.2189 0.5648 1.0 O O40 8 0.0541 0.2480 0.5918 1.0 O O41 8 0.0589 0.3589 0.0990 1.0 O O42 8 0.1118 0.2774 0.4667 1.0 O O43 8 0.1131 0.0949 0.5528 1.0 O O44 8 0.1434 0.2630 0.6480 1.0 O O45 8 0.1566 0.1990 0.2086 1.0 O O46 4 0.0000 0.1184 0.7500 1.0 ]
[0.389,0.687,0.597,0.404,0.306,0.389,0.388,0.311,0.43,0.295,0.641,0.959,0.785,0.417,0.175,0.258,0.391,0.305,0.265,0.481,1.0,0.528,0.422,0.375,0.374,0.373,0.33,0.315,0.311,0.297,0.291,0.278,0.261,0.237,0.236,0.219,0.214,0.211,0.203,0.195]
COD
2108320
C14H9F3INO
data_[H36C56I4N4O4F12] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [26.9793] _cell_length_b [5.2899] _cell_length_c [9.5068] _cell_angle_alpha [90.0000] _cell_angle_beta [95.7470] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H9C14INOF3] _chemical_formula_sum '[H36 C56 I4 N4 O4 F12]' _cell_volume [1349.9700] _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 0.0725 0.7383 0.4817 1.0 H H1 4 0.1438 0.6261 0.3729 1.0 H H2 4 0.1483 0.1739 0.1760 1.0 H H3 4 0.2161 0.6305 0.9096 1.0 H H4 4 0.2560 0.2370 0.3980 1.0 H H5 4 0.2943 0.7233 0.6110 1.0 H H6 4 0.3417 0.1853 0.3482 1.0 H H7 4 0.3725 0.5833 0.1205 1.0 H H8 4 0.4361 0.7434 0.5011 1.0 C C9 4 0.0587 0.1215 0.6582 1.0 C C10 4 0.1022 0.6652 0.9983 1.0 C C11 4 0.1041 0.0429 0.5882 1.0 C C12 4 0.1445 0.7303 0.9330 1.0 C C13 4 0.1473 0.1862 0.6131 1.0 C C14 4 0.1876 0.5863 0.9555 1.0 C C15 4 0.1892 0.1230 0.5451 1.0 C C16 4 0.2346 0.2158 0.0764 1.0 C C17 4 0.3108 0.0664 0.9803 1.0 C C18 4 0.3197 0.6529 0.5609 1.0 C C19 4 0.3480 0.1685 0.9052 1.0 C C20 4 0.3664 0.7334 0.0666 1.0 C C21 4 0.3945 0.0523 0.9153 1.0 C C22 4 0.4042 0.6656 0.4954 1.0 I I23 4 0.4519 0.2188 0.8130 1.0 N N24 4 0.2641 0.1924 0.9699 1.0 O O25 4 0.2436 0.1117 0.1924 1.0 F F26 4 0.0263 0.5664 0.1639 1.0 F F27 4 0.0342 0.1906 0.0894 1.0 F F28 4 0.0707 0.1984 0.7904 1.0 ]
[0.796,0.229,0.208,0.581,0.61,0.593,0.593,0.188,0.423,0.597,0.588,0.4,0.625,0.423,0.676,0.458,0.229,0.28,0.806,0.295,1.0,0.87,0.667,0.4,0.394,0.39,0.376,0.375,0.372,0.369,0.358,0.342,0.326,0.308,0.3,0.247,0.236,0.215,0.211,0.21]
COD
2212063
C5H7N3
data_[H28C20N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.5815] _cell_length_b [7.3520] _cell_length_c [12.5790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H7C5N3] _chemical_formula_sum '[H28 C20 N12]' _cell_volume [516.1816] _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 0.0323 0.3329 0.3340 1.0 H H1 4 0.0721 0.8492 0.9856 1.0 H H2 4 0.0860 0.9543 0.2466 1.0 H H3 4 0.1019 0.9294 0.7895 1.0 H H4 4 0.1313 0.3309 0.7489 1.0 H H5 4 0.1696 0.4167 0.1036 1.0 H H6 4 0.2398 0.6602 0.4307 1.0 C C7 4 0.0357 0.9534 0.6377 1.0 C C8 4 0.0607 0.4507 0.0490 1.0 C C9 4 0.1169 0.4048 0.9454 1.0 C C10 4 0.2151 0.9123 0.0034 1.0 C C11 4 0.2441 0.0521 0.6099 1.0 N N12 4 0.0142 0.4131 0.7592 1.0 N N13 4 0.1059 0.8801 0.1904 1.0 N N14 4 0.1389 0.0405 0.4230 1.0 ]
[0.269,0.323,0.333,0.222,0.235,0.343,0.391,0.206,0.541,0.588,0.556,0.582,0.484,0.866,0.643,0.363,0.458,0.769,0.454,0.55,1.0,0.572,0.314,0.269,0.257,0.144,0.135,0.119,0.115,0.101,0.098,0.097,0.081,0.076,0.075,0.075,0.072,0.071,0.07,0.069]
COD
2208725
C15H15NS
data_[H120C120S8N8] 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_12_12_1] _cell_length_a [10.4149] _cell_length_b [15.0106] _cell_length_c [16.3110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H15C15SN] _chemical_formula_sum '[H120 C120 S8 N8]' _cell_volume [2549.9622] _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 0.0088 0.6443 0.7101 1.0 H H1 4 0.0129 0.8153 0.5373 1.0 H H2 4 0.0465 0.6157 0.9097 1.0 H H3 4 0.0467 0.9142 0.7986 1.0 H H4 4 0.0470 0.1049 0.3852 1.0 H H5 4 0.0479 0.0026 0.7475 1.0 H H6 4 0.0516 0.6557 0.2336 1.0 H H7 4 0.0657 0.3129 0.1382 1.0 H H8 4 0.0658 0.0060 0.8429 1.0 H H9 4 0.0889 0.7867 0.6937 1.0 H H10 4 0.0938 0.9467 0.1434 1.0 H H11 4 0.0998 0.3779 0.4694 1.0 H H12 4 0.1057 0.8529 0.9596 1.0 H H13 4 0.1456 0.4558 0.1527 1.0 H H14 4 0.1489 0.3113 0.3451 1.0 H H15 4 0.1549 0.7878 0.0838 1.0 H H16 4 0.1580 0.4566 0.5744 1.0 H H17 4 0.1591 0.0614 0.5658 1.0 H H18 4 0.1621 0.4586 0.7394 1.0 H H19 4 0.1621 0.2376 0.8812 1.0 H H20 4 0.1671 0.2267 0.9768 1.0 H H21 4 0.1713 0.9786 0.3828 1.0 H H22 4 0.1872 0.9106 0.5406 1.0 H H23 4 0.1945 0.8981 0.2623 1.0 H H24 4 0.1960 0.6360 0.3270 1.0 H H25 4 0.1985 0.1913 0.1578 1.0 H H26 4 0.2040 0.8045 0.8404 1.0 H H27 4 0.2074 0.7845 0.4247 1.0 H H28 4 0.2163 0.6443 0.4913 1.0 H H29 4 0.2197 0.5206 0.9097 1.0 C C30 4 0.0005 0.8755 0.5484 1.0 C C31 4 0.0036 0.6035 0.2346 1.0 C C32 4 0.0080 0.0550 0.1925 1.0 C C33 4 0.0231 0.9760 0.7986 1.0 C C34 4 0.0342 0.5554 0.9199 1.0 C C35 4 0.0568 0.0734 0.3365 1.0 C C36 4 0.0594 0.5828 0.3841 1.0 C C37 4 0.0838 0.9786 0.1919 1.0 C C38 4 0.0889 0.0231 0.5653 1.0 C C39 4 0.0941 0.6524 0.6948 1.0 C C40 4 0.1052 0.9329 0.5500 1.0 C C41 4 0.1217 0.4843 0.6906 1.0 C C42 4 0.1231 0.4075 0.9366 1.0 C C43 4 0.1306 0.9977 0.3352 1.0 C C44 4 0.1381 0.4982 0.9204 1.0 C C45 4 0.1424 0.7379 0.6855 1.0 C C46 4 0.1447 0.9495 0.2630 1.0 C C47 4 0.1514 0.3214 0.1521 1.0 C C48 4 0.1588 0.3315 0.4676 1.0 C C49 4 0.1651 0.8067 0.9617 1.0 C C50 4 0.1718 0.5787 0.6815 1.0 C C51 4 0.1866 0.3441 0.6205 1.0 C C52 4 0.1882 0.2916 0.3930 1.0 C C53 4 0.1942 0.7676 0.0361 1.0 C C54 4 0.1995 0.4072 0.1608 1.0 C C55 4 0.2131 0.2474 0.9294 1.0 C C56 4 0.2174 0.3023 0.5397 1.0 C C57 4 0.2237 0.7776 0.8902 1.0 C C58 4 0.2304 0.2487 0.1641 1.0 C C59 4 0.2408 0.3469 0.9385 1.0 S S60 4 0.0032 0.0594 0.0229 1.0 S S61 4 0.1815 0.2821 0.7062 1.0 N N62 4 0.1627 0.4306 0.6195 1.0 N N63 4 0.1693 0.6253 0.3736 1.0 ]
[0.23,0.251,0.26,0.314,0.325,0.325,0.496,0.219,0.354,0.354,0.585,0.206,0.556,0.493,0.209,0.28,0.209,0.568,0.263,0.115,1.0,0.974,0.499,0.422,0.319,0.317,0.282,0.258,0.231,0.23,0.223,0.222,0.212,0.21,0.187,0.186,0.186,0.186,0.179,0.171]
COD
2220036
C12H11ClO4S
data_[H22C24S2Cl2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.8910] _cell_length_b [8.9416] _cell_length_c [10.4048] _cell_angle_alpha [73.7740] _cell_angle_beta [78.7430] _cell_angle_gamma [68.5590] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H11C12SClO4] _chemical_formula_sum '[H22 C24 S2 Cl2 O8]' _cell_volume [652.5502] _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 0.1610 0.3982 1.0 H H1 2 0.0223 0.1703 0.5457 1.0 H H2 2 0.0254 0.8489 0.9182 1.0 H H3 2 0.0400 0.5910 0.3060 1.0 H H4 2 0.0772 0.2989 0.4236 1.0 H H5 2 0.2007 0.2447 0.1124 1.0 H H6 2 0.3782 0.1180 0.7537 1.0 H H7 2 0.4158 0.1104 0.6016 1.0 H H8 2 0.4199 0.3976 0.3041 1.0 H H9 2 0.4287 0.8902 0.3246 1.0 H H10 2 0.4530 0.3895 0.1525 1.0 C C11 2 0.0024 0.7661 0.5437 1.0 C C12 2 0.0067 0.3789 0.7780 1.0 C C13 2 0.0180 0.2229 0.0116 1.0 C C14 2 0.0519 0.7253 0.1122 1.0 C C15 2 0.1418 0.4347 0.7968 1.0 C C16 2 0.1517 0.2778 0.0307 1.0 C C17 2 0.2087 0.3845 0.9218 1.0 C C18 2 0.2400 0.5423 0.7148 1.0 C C19 2 0.3537 0.5507 0.7922 1.0 C C20 2 0.4045 0.8245 0.7268 1.0 C C21 2 0.4682 0.0733 0.6855 1.0 C C22 2 0.4870 0.6396 0.7667 1.0 S S23 2 0.2362 0.6323 0.5412 1.0 Cl Cl24 2 0.2254 0.7944 0.1286 1.0 O O25 2 0.2462 0.4995 0.4761 1.0 O O26 2 0.2521 0.9006 0.6982 1.0 O O27 2 0.3366 0.4564 0.9204 1.0 O O28 2 0.4722 0.1060 0.2755 1.0 ]
[0.319,0.256,0.226,0.294,0.252,0.28,0.296,0.353,0.209,0.228,0.39,0.32,0.316,0.554,0.159,0.121,0.362,0.255,0.661,0.645,1.0,0.681,0.673,0.594,0.581,0.472,0.418,0.393,0.36,0.323,0.294,0.29,0.267,0.262,0.262,0.247,0.229,0.221,0.221,0.212]
COD
2215798
C12H13AgClN3O3S
data_[Ag4H52C48S4N12Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [14.6710] _cell_length_b [11.9470] _cell_length_c [8.2025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [AgH13C12SN3ClO3] _chemical_formula_sum '[Ag4 H52 C48 S4 N12 Cl4 O12]' _cell_volume [1437.6886] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.2433 0.6465 0.7648 1.0 H H1 4 0.0314 0.9342 0.4113 1.0 H H2 4 0.0353 0.6322 0.2789 1.0 H H3 4 0.0359 0.3250 0.0508 1.0 H H4 4 0.0731 0.0544 0.4291 1.0 H H5 4 0.0821 0.9896 0.2636 1.0 H H6 4 0.0826 0.2917 0.2157 1.0 H H7 4 0.0852 0.2091 0.0673 1.0 H H8 4 0.1152 0.8104 0.5772 1.0 H H9 4 0.1193 0.4624 0.9097 1.0 H H10 4 0.1494 0.1169 0.7485 1.0 H H11 4 0.1562 0.2520 0.5290 1.0 H H12 4 0.2263 0.0136 0.9439 1.0 H H13 4 0.2280 0.3154 0.5150 1.0 C C14 4 0.0810 0.9820 0.3801 1.0 C C15 4 0.0865 0.2864 0.0991 1.0 C C16 4 0.0986 0.6303 0.2728 1.0 C C17 4 0.1435 0.6928 0.1575 1.0 C C18 4 0.1481 0.5643 0.3803 1.0 C C19 4 0.1686 0.9322 0.4367 1.0 C C20 4 0.1702 0.8401 0.5413 1.0 C C21 4 0.1732 0.3382 0.0426 1.0 C C22 4 0.1745 0.4311 0.9415 1.0 C C23 4 0.2126 0.1210 0.7549 1.0 C C24 4 0.2396 0.6899 0.1469 1.0 C C25 4 0.2415 0.5588 0.3718 1.0 S S26 4 0.0781 0.7684 0.0127 1.0 N N27 4 0.2134 0.2479 0.5269 1.0 N N28 4 0.2477 0.9781 0.3873 1.0 N N29 4 0.2477 0.7932 0.5917 1.0 Cl Cl30 4 0.0892 0.4875 0.5274 1.0 O O31 4 0.0140 0.2271 0.5795 1.0 O O32 4 0.0844 0.7030 0.8637 1.0 O O33 4 0.1209 0.8772 0.0001 1.0 ]
[0.245,0.245,0.762,0.359,0.359,0.51,0.51,0.276,0.401,0.413,0.648,0.344,0.344,0.424,0.865,0.424,0.865,0.492,0.492,0.204,1.0,0.998,0.722,0.704,0.665,0.493,0.469,0.454,0.451,0.411,0.372,0.364,0.354,0.342,0.338,0.337,0.333,0.296,0.291,0.289]
COD
2239217
C18H26N6O2
data_[H104C72N24O8] 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 [6.6088] _cell_length_b [10.1483] _cell_length_c [26.8130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H13C9N3O] _chemical_formula_sum '[H104 C72 N24 O8]' _cell_volume [1798.2966] _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 0.0130 0.9682 0.0870 1.0 H H1 4 0.0160 0.2606 0.1870 1.0 H H2 4 0.0314 0.3716 0.3337 1.0 H H3 4 0.0318 0.7179 0.4540 1.0 H H4 4 0.0459 0.2619 0.5042 0.52 H H5 4 0.0486 0.8322 0.4131 1.0 H H6 4 0.0676 0.6724 0.7818 1.0 H H7 4 0.0789 0.2527 0.6409 1.0 H H8 4 0.0894 0.9837 0.9205 1.0 H H9 4 0.1030 0.4811 0.8245 1.0 H H10 4 0.1080 0.5627 0.7401 1.0 H H11 4 0.1160 0.1276 0.4564 1.0 H H12 4 0.1299 0.9697 0.5920 1.0 H H13 4 0.1406 0.1662 0.5525 0.48 H H14 4 0.1429 0.7503 0.6656 1.0 H H15 4 0.1554 0.0139 0.8305 1.0 H H16 4 0.1600 0.8810 0.5419 1.0 H H17 4 0.1745 0.6304 0.6259 1.0 H H18 4 0.1751 0.3371 0.5283 0.52 H H19 4 0.1782 0.7339 0.3472 1.0 H H20 4 0.1783 0.2403 0.5036 0.48 H H21 4 0.1815 0.9291 0.2598 1.0 H H22 4 0.1832 0.5588 0.4047 1.0 H H23 4 0.1885 0.0029 0.2071 1.0 H H24 4 0.2135 0.3402 0.2568 1.0 H H25 4 0.2153 0.9288 0.7554 1.0 H H26 4 0.2301 0.3366 0.7719 1.0 H H27 4 0.2331 0.3517 0.3659 1.0 C C28 4 0.0105 0.6291 0.1113 1.0 C C29 4 0.0478 0.2774 0.0677 1.0 C C30 4 0.0579 0.0814 0.3436 1.0 C C31 4 0.0680 0.6060 0.1978 1.0 C C32 4 0.0683 0.6906 0.3282 1.0 C C33 4 0.0684 0.5153 0.3877 1.0 C C34 4 0.1472 0.4182 0.3491 1.0 C C35 4 0.1506 0.8797 0.5788 1.0 C C36 4 0.1599 0.7269 0.6300 1.0 C C37 4 0.1610 0.6075 0.2868 1.0 C C38 4 0.1676 0.6107 0.7682 1.0 C C39 4 0.1729 0.3629 0.0367 1.0 C C40 4 0.1743 0.1946 0.1040 1.0 C C41 4 0.1748 0.0150 0.2432 1.0 C C42 4 0.2059 0.2956 0.6443 1.0 C C43 4 0.2081 0.9567 0.9033 1.0 C C44 4 0.2302 0.5137 0.8085 1.0 C C45 4 0.2437 0.9736 0.8539 1.0 N N46 4 0.0216 0.5778 0.2458 1.0 N N47 4 0.0562 0.1135 0.1374 1.0 N N48 4 0.1280 0.1062 0.4247 1.0 N N49 4 0.1909 0.6916 0.1027 1.0 N N50 4 0.2261 0.5705 0.5128 1.0 N N51 4 0.2486 0.6667 0.1902 1.0 O O52 4 0.0054 0.7841 0.5977 1.0 O O53 4 0.0901 0.1801 0.5242 0.48 O O54 4 0.1719 0.2748 0.5074 0.52 ]
[0.198,0.256,0.153,0.256,0.245,0.313,0.329,0.284,0.284,0.208,0.388,0.331,0.295,0.331,0.209,0.269,0.423,0.423,0.269,0.223,1.0,0.939,0.84,0.833,0.522,0.392,0.295,0.289,0.286,0.252,0.239,0.224,0.224,0.215,0.213,0.206,0.192,0.188,0.187,0.183]
COD
2232149
C40H32N4O9Zn
data_[Zn2H64C80N8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1448] _cell_length_b [14.1790] _cell_length_c [15.9100] _cell_angle_alpha [73.9000] _cell_angle_beta [88.5900] _cell_angle_gamma [89.5300] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnH32C40N4O9] _chemical_formula_sum '[Zn2 H64 C80 N8 O18]' _cell_volume [1764.7688] _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 0.1445 0.1608 0.4681 1.0 H H1 2 0.0245 0.7845 0.8929 1.0 H H2 2 0.0418 0.6831 0.3137 1.0 H H3 2 0.0465 0.9393 0.0616 1.0 H H4 2 0.0612 0.4956 0.0745 1.0 H H5 2 0.0620 0.6896 0.9346 1.0 H H6 2 0.0918 0.6299 0.4911 1.0 H H7 2 0.1036 0.6164 0.7166 1.0 H H8 2 0.1046 0.4664 0.5636 1.0 H H9 2 0.1283 0.7851 0.0573 1.0 H H10 2 0.1284 0.6579 0.1834 1.0 H H11 2 0.1384 0.9167 0.5499 1.0 H H12 2 0.1529 0.4803 0.3194 1.0 H H13 2 0.1535 0.9198 0.7258 1.0 H H14 2 0.1601 0.8195 0.5913 1.0 H H15 2 0.1715 0.1706 0.2774 1.0 H H16 2 0.2224 0.2686 0.0364 1.0 H H17 2 0.2332 0.3899 0.1643 1.0 H H18 2 0.2702 0.5038 0.8047 1.0 H H19 2 0.2879 0.0940 0.1825 1.0 H H20 2 0.3141 0.1971 0.0156 1.0 H H21 2 0.3160 0.7301 0.4865 1.0 H H22 2 0.3355 0.0318 0.9707 1.0 H H23 2 0.3411 0.3995 0.6316 1.0 H H24 2 0.3611 0.9810 0.4752 1.0 H H25 2 0.4049 0.4180 0.9222 1.0 H H26 2 0.4074 0.8244 0.7098 1.0 H H27 2 0.4097 0.6828 0.9912 1.0 H H28 2 0.4208 0.2789 0.1995 1.0 H H29 2 0.4378 0.7955 0.2881 1.0 H H30 2 0.4451 0.2805 0.8063 1.0 H H31 2 0.4608 0.9469 0.8835 1.0 H H32 2 0.4800 0.8973 0.3866 1.0 C C33 2 0.0103 0.0959 0.8108 1.0 C C34 2 0.0123 0.1728 0.7340 1.0 C C35 2 0.0413 0.7348 0.2628 1.0 C C36 2 0.0437 0.8877 0.1126 1.0 C C37 2 0.0663 0.1554 0.6521 1.0 C C38 2 0.0681 0.9961 0.8082 1.0 C C39 2 0.0933 0.7199 0.1852 1.0 C C40 2 0.0939 0.7958 0.1101 1.0 C C41 2 0.1187 0.9821 0.7269 1.0 C C42 2 0.1194 0.0545 0.6502 1.0 C C43 2 0.1709 0.5133 0.0747 1.0 C C44 2 0.1878 0.6038 0.5188 1.0 C C45 2 0.1955 0.5061 0.5620 1.0 C C46 2 0.2028 0.6377 0.7325 1.0 C C47 2 0.2349 0.1148 0.2998 1.0 C C48 2 0.2465 0.4537 0.3494 1.0 C C49 2 0.2478 0.3562 0.3901 1.0 C C50 2 0.2736 0.4492 0.1290 1.0 C C51 2 0.3020 0.5693 0.7862 1.0 C C52 2 0.3042 0.0690 0.2422 1.0 C C53 2 0.3213 0.6637 0.5161 1.0 C C54 2 0.3364 0.4662 0.6031 1.0 C C55 2 0.3453 0.0038 0.4153 1.0 C C56 2 0.3735 0.6222 0.0260 1.0 C C57 2 0.3786 0.7584 0.7292 1.0 C C58 2 0.3798 0.5179 0.3498 1.0 C C59 2 0.3846 0.0671 0.9181 1.0 C C60 2 0.3950 0.3134 0.4424 1.0 C C61 2 0.3984 0.9857 0.2733 1.0 C C62 2 0.4180 0.9532 0.3625 1.0 C C63 2 0.4373 0.4722 0.1317 1.0 C C64 2 0.4469 0.2123 0.8220 1.0 C C65 2 0.4483 0.5979 0.8128 1.0 C C66 2 0.4573 0.0152 0.8655 1.0 C C67 2 0.4631 0.6244 0.5579 1.0 C C68 2 0.4707 0.5251 0.6020 1.0 C C69 2 0.4754 0.9335 0.2144 1.0 C C70 2 0.4820 0.8330 0.2350 1.0 C C71 2 0.4838 0.6968 0.7833 1.0 C C72 2 0.4865 0.5621 0.0784 1.0 N N73 2 0.2179 0.5997 0.0219 1.0 N N74 2 0.2394 0.7323 0.7019 1.0 N N75 2 0.2534 0.0837 0.3860 1.0 N N76 2 0.3806 0.1645 0.8982 1.0 O O77 2 0.0082 0.7262 0.8948 1.0 O O78 2 0.0658 0.9287 0.8763 1.0 O O79 2 0.0717 0.2203 0.5831 1.0 O O80 2 0.0919 0.8600 0.5611 1.0 O O81 2 0.1332 0.2958 0.3889 1.0 O O82 2 0.1622 0.0445 0.5746 1.0 O O83 2 0.3076 0.2352 0.0469 1.0 O O84 2 0.3758 0.6057 0.3121 1.0 O O85 2 0.3920 0.2262 0.4840 1.0 ]
[0.289,0.255,0.28,0.188,0.374,0.272,0.202,0.464,0.279,0.51,0.316,0.542,0.259,0.439,0.47,0.225,0.332,0.288,0.164,0.342,1.0,0.813,0.74,0.579,0.315,0.254,0.249,0.219,0.215,0.214,0.213,0.203,0.202,0.202,0.2,0.18,0.178,0.165,0.165,0.159]
COD
2016157
C36H44I2Te3
data_[Te12H176C144I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1491] _cell_length_b [15.9071] _cell_length_c [29.4950] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3790] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Te3H44(C18I)2] _chemical_formula_sum '[Te12 H176 C144 I8]' _cell_volume [3822.2867] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0148 0.5756 0.3687 1.0 Te Te1 4 0.0893 0.5460 0.2688 1.0 Te Te2 4 0.2292 0.7201 0.1336 1.0 H H3 4 0.0037 0.6244 0.4658 1.0 H H4 4 0.0612 0.1008 0.8455 1.0 H H5 4 0.1004 0.6248 0.0334 1.0 H H6 4 0.1125 0.1535 0.7450 1.0 H H7 4 0.1215 0.6134 0.8822 1.0 H H8 4 0.1227 0.6184 0.5083 1.0 H H9 4 0.1285 0.7220 0.0380 1.0 H H10 4 0.1330 0.1716 0.6158 1.0 H H11 4 0.1385 0.2410 0.0913 1.0 H H12 4 0.1548 0.2458 0.1444 1.0 H H13 4 0.1551 0.6852 0.7593 1.0 H H14 4 0.1658 0.1797 0.8595 1.0 H H15 4 0.1673 0.6763 0.9924 1.0 H H16 4 0.1842 0.6576 0.4630 1.0 H H17 4 0.1858 0.0414 0.4966 1.0 H H18 4 0.1971 0.7331 0.2323 1.0 H H19 4 0.2027 0.1265 0.5231 1.0 H H20 4 0.2058 0.7326 0.2854 1.0 H H21 4 0.2332 0.1070 0.4231 1.0 H H22 4 0.2516 0.1007 0.8389 1.0 H H23 4 0.2669 0.1494 0.3509 1.0 H H24 4 0.2711 0.0064 0.2613 1.0 H H25 4 0.2795 0.0009 0.0198 1.0 H H26 4 0.2902 0.0126 0.2087 1.0 H H27 4 0.2971 0.1867 0.9306 1.0 H H28 4 0.3191 0.0510 0.5355 1.0 H H29 4 0.3248 0.2022 0.0241 1.0 H H30 4 0.3856 0.1024 0.7378 1.0 H H31 4 0.3861 0.5717 0.3383 1.0 H H32 4 0.4068 0.5489 0.8991 1.0 H H33 4 0.4074 0.2139 0.3415 1.0 H H34 4 0.4154 0.5563 0.8462 1.0 H H35 4 0.4166 0.1220 0.0424 1.0 H H36 4 0.4176 0.5672 0.3909 1.0 H H37 4 0.4226 0.6178 0.9801 1.0 H H38 4 0.4349 0.0403 0.2414 1.0 H H39 4 0.4362 0.1177 0.3334 1.0 H H40 4 0.4461 0.0961 0.6229 1.0 H H41 4 0.4578 0.1143 0.1398 1.0 H H42 4 0.4682 0.2433 0.6313 1.0 H H43 4 0.4738 0.1809 0.2383 1.0 H H44 4 0.4752 0.6657 0.7747 1.0 H H45 4 0.4812 0.1515 0.7762 1.0 H H46 4 0.4933 0.1760 0.0038 1.0 C C47 4 0.0300 0.2280 0.2398 1.0 C C48 4 0.0807 0.7372 0.8788 1.0 C C49 4 0.0850 0.1454 0.2376 1.0 C C50 4 0.1031 0.2298 0.6179 1.0 C C51 4 0.1153 0.6153 0.4758 1.0 C C52 4 0.1428 0.0016 0.9170 1.0 C C53 4 0.1479 0.2089 0.7427 1.0 C C54 4 0.1483 0.7455 0.7592 1.0 C C55 4 0.1641 0.6859 0.3739 1.0 C C56 4 0.1649 0.1194 0.8579 1.0 C C57 4 0.1689 0.6711 0.0248 1.0 C C58 4 0.1711 0.5291 0.4604 1.0 C C59 4 0.1746 0.6648 0.8794 1.0 C C60 4 0.1902 0.0832 0.9053 1.0 C C61 4 0.2503 0.1266 0.2379 1.0 C C62 4 0.2550 0.0220 0.9910 1.0 C C63 4 0.2617 0.0795 0.5112 1.0 C C64 4 0.2679 0.1319 0.9379 1.0 C C65 4 0.3041 0.1029 0.9810 1.0 C C66 4 0.3141 0.2241 0.7425 1.0 C C67 4 0.3177 0.0385 0.2373 1.0 C C68 4 0.3338 0.6817 0.3700 1.0 C C69 4 0.3402 0.1204 0.4321 1.0 C C70 4 0.3407 0.6556 0.0416 1.0 C C71 4 0.3441 0.6650 0.8758 1.0 C C72 4 0.3624 0.1930 0.2394 1.0 C C73 4 0.3834 0.1583 0.3522 1.0 C C74 4 0.3851 0.1107 0.4766 1.0 C C75 4 0.3927 0.1555 0.0160 1.0 C C76 4 0.3931 0.6674 0.0863 1.0 C C77 4 0.4182 0.7420 0.8712 1.0 C C78 4 0.4285 0.6015 0.3643 1.0 C C79 4 0.4375 0.1547 0.7457 1.0 C C80 4 0.4385 0.5844 0.8744 1.0 C C81 4 0.4453 0.1491 0.4001 1.0 C C82 4 0.4555 0.6264 0.0101 1.0 I I83 4 0.1187 0.5312 0.1692 1.0 I I84 4 0.3157 0.6143 0.6152 1.0 ]
[0.268,0.139,0.377,0.278,0.309,0.253,0.374,0.252,0.328,0.397,0.192,0.399,0.405,0.463,0.483,0.261,0.432,0.471,0.133,0.493,1.0,0.481,0.453,0.379,0.329,0.31,0.304,0.301,0.297,0.296,0.288,0.271,0.254,0.251,0.249,0.247,0.24,0.236,0.235,0.223]
COD
2020794
C22H28N2O4
data_[H112C88N8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.0591] _cell_length_b [16.7533] _cell_length_c [23.5587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H14C11NO2] _chemical_formula_sum '[H112 C88 N8 O16]' _cell_volume [1996.7558] _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 0.0030 0.3416 0.2395 1.0 H H1 4 0.0210 0.3789 0.7572 1.0 H H2 4 0.0240 0.6980 0.2645 1.0 H H3 4 0.0310 0.3690 0.3360 1.0 H H4 4 0.0360 0.9220 0.4090 1.0 H H5 4 0.0360 0.2810 0.3250 1.0 H H6 4 0.0360 0.9230 0.6477 1.0 H H7 4 0.0540 0.0796 0.7215 1.0 H H8 4 0.0650 0.9570 0.8419 1.0 H H9 4 0.0680 0.6600 0.5880 1.0 H H10 4 0.0740 0.8280 0.6526 1.0 H H11 4 0.0960 0.5270 0.1510 1.0 H H12 4 0.1020 0.9700 0.9117 1.0 H H13 4 0.1300 0.2590 0.0346 1.0 H H14 4 0.1340 0.0820 0.7819 1.0 H H15 4 0.1460 0.5900 0.9629 1.0 H H16 4 0.1580 0.0150 0.0326 1.0 H H17 4 0.1650 0.8240 0.9227 1.0 H H18 4 0.1700 0.3082 0.6465 1.0 H H19 4 0.1760 0.5670 0.0880 1.0 H H20 4 0.1780 0.2818 0.4762 1.0 H H21 4 0.1810 0.5110 0.4019 1.0 H H22 4 0.1940 0.8600 0.4981 1.0 H H23 4 0.1960 0.0720 0.6058 1.0 H H24 4 0.1980 0.9560 0.2389 1.0 H H25 4 0.1990 0.4410 0.0433 1.0 H H26 4 0.2050 0.7520 0.3960 1.0 H H27 4 0.2380 0.3600 0.1470 1.0 C C28 4 0.0003 0.4864 0.6262 1.0 C C29 4 0.0637 0.8239 0.1759 1.0 C C30 4 0.0643 0.3746 0.8453 1.0 C C31 4 0.0649 0.2076 0.0485 1.0 C C32 4 0.0745 0.6359 0.9395 1.0 C C33 4 0.0834 0.0650 0.0462 1.0 C C34 4 0.0977 0.7738 0.9150 1.0 C C35 4 0.1024 0.2627 0.6248 1.0 C C36 4 0.1097 0.5609 0.4124 1.0 C C37 4 0.1224 0.1243 0.6008 1.0 C C38 4 0.1294 0.7035 0.4100 1.0 C C39 4 0.1472 0.5544 0.2722 1.0 C C40 4 0.1529 0.4396 0.0849 1.0 C C41 4 0.1531 0.8360 0.2377 1.0 C C42 4 0.1680 0.6168 0.6173 1.0 C C43 4 0.1691 0.3744 0.7841 1.0 C C44 4 0.1738 0.1381 0.0267 1.0 C C45 4 0.1746 0.2328 0.7585 1.0 C C46 4 0.1844 0.7106 0.9474 1.0 C C47 4 0.2088 0.5202 0.1133 1.0 C C48 4 0.2140 0.1881 0.6334 1.0 C C49 4 0.2223 0.6302 0.3901 1.0 N N50 4 0.1938 0.7001 0.2701 1.0 N N51 4 0.2011 0.0882 0.7449 1.0 O O52 4 0.0411 0.0689 0.8587 1.0 O O53 4 0.0672 0.7253 0.7374 1.0 O O54 4 0.0761 0.0679 0.2473 1.0 O O55 4 0.2345 0.4863 0.2836 1.0 ]
[0.251,0.337,0.258,0.264,0.264,0.195,0.208,0.208,0.26,0.36,0.181,0.26,0.36,0.287,0.311,0.424,0.228,0.311,0.557,0.283,1.0,0.647,0.623,0.569,0.545,0.528,0.379,0.374,0.35,0.345,0.339,0.334,0.33,0.316,0.272,0.271,0.27,0.269,0.26,0.226]
COD
2238211
C8H14BaO14
data_[Ba4H56C32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 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 [11.1522] _cell_length_b [9.0268] _cell_length_c [14.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0090] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [BaH14(C4O7)2] _chemical_formula_sum '[Ba4 H56 C32 O56]' _cell_volume [1436.2907] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.3232 0.2396 0.3146 1.0 H H1 4 0.0750 0.0180 0.8553 1.0 H H2 4 0.0990 0.5680 0.8370 1.0 H H3 4 0.1080 0.1870 0.1538 1.0 H H4 4 0.1400 0.1810 0.6342 1.0 H H5 4 0.2436 0.0560 0.9879 1.0 H H6 4 0.2500 0.1850 0.0280 1.0 H H7 4 0.2800 0.0150 0.4831 1.0 H H8 4 0.3660 0.7070 0.4793 1.0 H H9 4 0.3840 0.5460 0.9650 1.0 H H10 4 0.4333 0.0630 0.6608 1.0 H H11 4 0.4580 0.1900 0.6193 1.0 H H12 4 0.4580 0.5290 0.6545 1.0 H H13 4 0.4650 0.5350 0.4038 1.0 H H14 4 0.4650 0.6770 0.5227 1.0 C C15 4 0.0141 0.1883 0.3850 1.0 C C16 4 0.0228 0.6628 0.5961 1.0 C C17 4 0.0909 0.6320 0.0665 1.0 C C18 4 0.1236 0.7110 0.5462 1.0 C C19 4 0.1953 0.7146 0.7929 1.0 C C20 4 0.2351 0.6369 0.2768 1.0 C C21 4 0.2921 0.6496 0.7452 1.0 C C22 4 0.3378 0.6983 0.2266 1.0 O O23 4 0.0087 0.0277 0.8829 1.0 O O24 4 0.0959 0.1272 0.3428 1.0 O O25 4 0.1027 0.6625 0.8335 1.0 O O26 4 0.1351 0.5101 0.0542 1.0 O O27 4 0.1639 0.2426 0.1512 1.0 O O28 4 0.2001 0.5091 0.2942 1.0 O O29 4 0.2052 0.6498 0.5065 1.0 O O30 4 0.2646 0.1471 0.9840 1.0 O O31 4 0.3232 0.5223 0.7256 1.0 O O32 4 0.3438 0.0222 0.4524 1.0 O O33 4 0.4218 0.6479 0.1857 1.0 O O34 4 0.4304 0.1571 0.6639 1.0 O O35 4 0.4318 0.7158 0.4729 1.0 O O36 4 0.4811 0.0441 0.8767 1.0 ]
[0.298,0.454,0.569,0.351,0.372,0.317,0.355,0.449,0.791,0.176,0.972,0.683,0.46,0.259,0.751,0.381,0.177,0.742,0.882,0.451,1.0,0.987,0.982,0.955,0.882,0.881,0.785,0.755,0.748,0.708,0.704,0.698,0.695,0.67,0.666,0.654,0.647,0.634,0.619,0.599]
COD
2243234
C26H19ClN4S
data_[H152C208S8N32Cl8] 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 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [16.4560] _cell_length_b [10.4200] _cell_length_c [26.3910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0310] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H19C26SN4Cl] _chemical_formula_sum '[H152 C208 S8 N32 Cl8]' _cell_volume [4525.3042] _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 0.0047 0.2115 0.3629 1.0 H H1 4 0.0218 0.6488 0.5238 1.0 H H2 4 0.0324 0.0912 0.8275 1.0 H H3 4 0.0348 0.7060 0.2852 1.0 H H4 4 0.0433 0.0858 0.5362 1.0 H H5 4 0.0492 0.1110 0.1531 1.0 H H6 4 0.0512 0.0867 0.0462 1.0 H H7 4 0.0524 0.0264 0.3256 1.0 H H8 4 0.0829 0.0366 0.6173 1.0 H H9 4 0.1104 0.0794 0.7548 1.0 H H10 4 0.1382 0.7325 0.0159 1.0 H H11 4 0.1480 0.0776 0.9687 0.6289 H H12 4 0.1613 0.2361 0.2181 1.0 H H13 4 0.1672 0.0698 0.8830 0.6289 H H14 4 0.1840 0.5834 0.8398 1.0 H H15 4 0.1853 0.0761 0.9023 0.3711 H H16 4 0.1871 0.6732 0.9375 1.0 H H17 4 0.2012 0.0485 0.9892 0.3711 H H18 4 0.2066 0.0536 0.6805 1.0 H H19 4 0.2235 0.7120 0.8216 1.0 H H20 4 0.2334 0.5154 0.3141 0.3711 H H21 4 0.2354 0.5203 0.3126 0.6289 H H22 4 0.2735 0.0758 0.4914 1.0 H H23 4 0.2876 0.5038 0.1591 1.0 H H24 4 0.3040 0.2438 0.1557 1.0 H H25 4 0.3135 0.0214 0.5730 1.0 H H26 4 0.3258 0.5484 0.3115 0.3711 H H27 4 0.3290 0.5485 0.3154 0.6289 H H28 4 0.3398 0.1144 0.1354 1.0 H H29 4 0.3505 0.7312 0.7571 1.0 H H30 4 0.3724 0.5508 0.4916 0.6289 H H31 4 0.3744 0.5800 0.9391 1.0 H H32 4 0.3778 0.2054 0.0409 1.0 H H33 4 0.3897 0.5696 0.4034 0.6289 H H34 4 0.4013 0.5864 0.2191 1.0 H H35 4 0.4059 0.5679 0.3770 0.3711 H H36 4 0.4177 0.6122 0.4630 0.3711 H H37 4 0.4180 0.6020 0.8368 1.0 H H38 4 0.4262 0.6243 0.0185 1.0 H H39 4 0.4498 0.5172 0.6476 1.0 H H40 4 0.4522 0.2300 0.4719 1.0 H H41 4 0.4714 0.6009 0.1440 1.0 H H42 4 0.4780 0.1975 0.7115 1.0 H H43 4 0.4949 0.7016 0.6085 1.0 C C44 4 0.0041 0.1350 0.0497 1.0 C C45 4 0.0239 0.6717 0.4025 1.0 C C46 4 0.0357 0.2166 0.3335 1.0 C C47 4 0.0397 0.6721 0.4916 1.0 C C48 4 0.0429 0.7074 0.3201 1.0 C C49 4 0.0524 0.1657 0.8126 1.0 C C50 4 0.0647 0.1056 0.3113 1.0 C C51 4 0.0960 0.7437 0.3969 1.0 C C52 4 0.0980 0.0732 0.5436 1.0 C C53 4 0.0991 0.1588 0.7692 1.0 C C54 4 0.1063 0.7344 0.8437 1.0 C C55 4 0.1100 0.7433 0.4869 1.0 C C56 4 0.1121 0.1111 0.2677 1.0 C C57 4 0.1220 0.0434 0.5921 1.0 C C58 4 0.1293 0.2304 0.2470 1.0 C C59 4 0.1393 0.7205 0.9402 1.0 C C60 4 0.1402 0.5077 0.7431 1.0 C C61 4 0.1549 0.0840 0.5068 1.0 C C62 4 0.1610 0.6218 0.7660 1.0 C C63 4 0.1674 0.6342 0.6818 1.0 C C64 4 0.1746 0.6603 0.8199 1.0 C C65 4 0.1973 0.0495 0.9556 0.6289 C C66 4 0.2021 0.0234 0.6042 1.0 C C67 4 0.2033 0.6410 0.1747 1.0 C C68 4 0.2095 0.0462 0.9044 0.6289 C C69 4 0.2288 0.5096 0.1573 1.0 C C70 4 0.2312 0.0348 0.9149 0.3711 C C71 4 0.2349 0.0666 0.5169 1.0 C C72 4 0.2404 0.0206 0.9664 0.3711 C C73 4 0.2583 0.0110 0.9874 0.6289 C C74 4 0.2588 0.0349 0.5659 1.0 C C75 4 0.2822 0.0090 0.8834 0.6289 C C76 4 0.2866 0.0098 0.8264 1.0 C C77 4 0.2878 0.5100 0.3818 0.3711 C C78 4 0.3041 0.1424 0.8065 1.0 C C79 4 0.3110 0.5370 0.4822 0.3711 C C80 4 0.3307 0.5285 0.4695 0.6289 C C81 4 0.3330 0.1321 0.2952 1.0 C C82 4 0.3419 0.5352 0.4164 0.6289 C C83 4 0.3491 0.1844 0.1589 1.0 C C84 4 0.3502 0.1322 0.2115 1.0 C C85 4 0.3629 0.5530 0.3992 0.3711 C C86 4 0.3649 0.0129 0.2322 1.0 C C87 4 0.3710 0.5735 0.4502 0.3711 C C88 4 0.3802 0.7241 0.7272 1.0 C C89 4 0.3938 0.6037 0.7066 1.0 C C90 4 0.4101 0.6661 0.2043 1.0 C C91 4 0.4240 0.6219 0.9428 1.0 C C92 4 0.4262 0.2478 0.6443 1.0 C C93 4 0.4266 0.2488 0.0453 1.0 C C94 4 0.4385 0.5967 0.6619 1.0 C C95 4 0.4523 0.6748 0.1598 1.0 C C96 4 0.4550 0.6491 0.9898 1.0 C C97 4 0.4559 0.2239 0.5942 1.0 C C98 4 0.4663 0.7074 0.6388 1.0 C C99 4 0.4692 0.6590 0.9008 1.0 C C100 4 0.4714 0.2129 0.5044 1.0 C C101 4 0.4821 0.1970 0.6763 1.0 S S102 4 0.1868 0.7345 0.6311 1.0 S S103 4 0.3103 0.2248 0.3474 1.0 N N104 4 0.0074 0.1509 0.1449 1.0 N N105 4 0.1449 0.5151 0.6901 1.0 N N106 4 0.1770 0.7023 0.7256 1.0 N N107 4 0.1961 0.6698 0.2223 1.0 N N108 4 0.3160 0.1640 0.7589 1.0 N N109 4 0.3313 0.2073 0.2530 1.0 N N110 4 0.3530 0.0129 0.2848 1.0 N N111 4 0.4546 0.6450 0.8503 1.0 Cl Cl112 4 0.1255 0.1212 0.4449 1.0 Cl Cl113 4 0.2386 0.0201 0.0532 0.6289 Cl Cl114 4 0.3237 0.5678 0.5464 0.3711 ]
[0.68,0.462,0.447,0.307,0.377,0.585,0.559,0.388,0.34,0.324,0.827,0.451,0.492,0.813,0.5,0.312,0.509,0.39,0.387,0.255,1.0,0.832,0.808,0.79,0.783,0.733,0.697,0.651,0.645,0.626,0.618,0.569,0.549,0.542,0.53,0.522,0.502,0.497,0.491,0.49]
COD
2016021
C28H18S3
data_[H36C56S6] 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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.7668] _cell_length_b [10.8005] _cell_length_c [12.0272] _cell_angle_alpha [68.4170] _cell_angle_beta [68.4150] _cell_angle_gamma [84.8370] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H18C28S3] _chemical_formula_sum '[H36 C56 S6]' _cell_volume [1095.5093] _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 0.0082 0.1399 0.0492 0.709 H H1 2 0.0159 0.5091 0.6763 1.0 H H2 2 0.0820 0.9217 0.1772 1.0 H H3 2 0.1169 0.8470 0.5326 1.0 H H4 2 0.1228 0.2715 0.7984 1.0 H H5 2 0.1438 0.1137 0.3625 1.0 H H6 2 0.1481 0.6337 0.7243 1.0 H H7 2 0.2416 0.5642 0.2322 1.0 H H8 2 0.2925 0.3688 0.5433 1.0 H H9 2 0.3032 0.7594 0.9998 1.0 H H10 2 0.3180 0.9469 0.1839 1.0 H H11 2 0.3350 0.0948 0.6839 1.0 H H12 2 0.3613 0.0067 0.8881 1.0 H H13 2 0.3762 0.7983 0.4387 1.0 H H14 2 0.3888 0.2117 0.0558 0.291 H H15 2 0.3895 0.1486 0.3184 1.0 H H16 2 0.4478 0.2999 0.6849 1.0 H H17 2 0.4629 0.2822 0.4058 1.0 H H18 2 0.4849 0.5857 0.2066 1.0 C C19 2 0.0036 0.6532 0.3737 1.0 C C20 2 0.0385 0.4181 0.6938 1.0 C C21 2 0.0615 0.2200 0.4821 1.0 C C22 2 0.0881 0.7951 0.4952 1.0 C C23 2 0.0990 0.1288 0.0634 0.709 C C24 2 0.1051 0.2944 0.5424 1.0 C C25 2 0.1057 0.3639 0.7774 1.0 C C26 2 0.1399 0.0031 0.1368 1.0 C C27 2 0.1539 0.6652 0.3561 1.0 C C28 2 0.1555 0.4345 0.8398 1.0 C C29 2 0.1723 0.1659 0.3997 1.0 C C30 2 0.1737 0.5762 0.7945 1.0 C C31 2 0.1961 0.7368 0.4196 1.0 C C32 2 0.1997 0.3739 0.9429 1.0 C C33 2 0.2021 0.2322 0.0164 1.0 C C34 2 0.2308 0.6220 0.8606 1.0 C C35 2 0.2600 0.3167 0.5082 1.0 C C36 2 0.2669 0.6107 0.2760 1.0 C C37 2 0.2694 0.7599 0.8354 1.0 C C38 2 0.2720 0.0185 0.1388 1.0 C C39 2 0.3021 0.8104 0.9168 1.0 C C40 2 0.3040 0.1660 0.0660 0.291 C C41 2 0.3175 0.1866 0.3731 1.0 C C42 2 0.3199 0.0028 0.7362 1.0 C C43 2 0.3334 0.9528 0.8520 1.0 C C44 2 0.3474 0.7492 0.3990 1.0 C C45 2 0.3609 0.2652 0.4269 1.0 C C46 2 0.4112 0.6234 0.2605 1.0 C C47 2 0.4519 0.6930 0.3246 1.0 S S48 2 0.0675 0.1229 0.0601 0.291 S S49 2 0.2619 0.4908 0.9839 1.0 S S50 2 0.2731 0.8844 0.6940 1.0 S S51 2 0.3514 0.1702 0.0582 0.709 ]
[0.247,0.268,0.24,0.217,0.173,0.265,0.375,0.472,0.32,0.181,0.338,0.409,0.267,0.484,0.409,0.547,0.311,0.358,0.323,0.316,1.0,0.536,0.439,0.371,0.285,0.156,0.156,0.155,0.15,0.148,0.137,0.136,0.135,0.133,0.127,0.119,0.117,0.115,0.113,0.113]
COD
2014820
C22H14Cl2F3NO5S
data_[H28C44S2N2Cl4O10F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [9.4340] _cell_length_b [10.9050] _cell_length_c [12.2600] _cell_angle_alpha [103.1400] _cell_angle_beta [103.4000] _cell_angle_gamma [109.5100] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H14C22SNCl2O5F3] _chemical_formula_sum '[H28 C44 S2 N2 Cl4 O10 F6]' _cell_volume [1090.7620] _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 0.0747 0.6470 0.3859 1.0 H H1 2 0.0828 0.7066 0.7707 1.0 H H2 2 0.1359 0.2795 0.1788 1.0 H H3 2 0.1535 0.2887 0.9998 1.0 H H4 2 0.2656 0.6022 0.5004 1.0 H H5 2 0.2779 0.6776 0.8958 1.0 H H6 2 0.2884 0.9261 0.6691 1.0 H H7 2 0.2975 0.1401 0.4433 1.0 H H8 2 0.3586 0.9793 0.5126 1.0 H H9 2 0.4096 0.5747 0.0062 0.5 H H10 2 0.4254 0.6561 0.9935 0.5 H H11 2 0.4558 0.5737 0.0792 0.5 H H12 2 0.4634 0.5703 0.4332 1.0 H H13 2 0.4664 0.2646 0.8731 0.5 H H14 2 0.4813 0.5907 0.2574 1.0 H H15 2 0.4822 0.3460 0.8604 0.5 H H16 2 0.4874 0.7364 0.0538 0.5 C C17 2 0.0468 0.6788 0.1743 1.0 C C18 2 0.0516 0.6854 0.0623 1.0 C C19 2 0.0564 0.2900 0.1257 1.0 C C20 2 0.0669 0.2964 0.0199 1.0 C C21 2 0.0757 0.7007 0.8439 1.0 C C22 2 0.0854 0.3016 0.7861 1.0 C C23 2 0.1292 0.1442 0.6450 1.0 C C24 2 0.1566 0.6378 0.3594 1.0 C C25 2 0.1623 0.6535 0.2486 1.0 C C26 2 0.1712 0.0507 0.6885 1.0 C C27 2 0.1791 0.1787 0.5555 1.0 C C28 2 0.1833 0.6745 0.0287 1.0 C C29 2 0.1920 0.6835 0.9181 1.0 C C30 2 0.2592 0.9889 0.6399 1.0 C C31 2 0.2653 0.1174 0.5049 1.0 C C32 2 0.2688 0.6096 0.4268 1.0 C C33 2 0.2893 0.6395 0.2103 1.0 C C34 2 0.3024 0.0225 0.5474 1.0 C C35 2 0.3642 0.0695 0.1617 1.0 C C36 2 0.3887 0.5918 0.3865 1.0 C C37 2 0.4003 0.6046 0.2824 1.0 C C38 2 0.4409 0.6552 0.0734 1.0 S S39 2 0.4745 0.2528 0.2355 1.0 N N40 2 0.2991 0.6557 0.1054 1.0 Cl Cl41 2 0.1125 0.0117 0.8032 1.0 Cl Cl42 2 0.1350 0.3012 0.5049 1.0 O O43 2 0.0249 0.1916 0.6866 1.0 O O44 2 0.2238 0.3706 0.8356 1.0 O O45 2 0.3644 0.7329 0.7195 1.0 O O46 2 0.4041 0.2837 0.3229 1.0 O O47 2 0.4433 0.3065 0.1410 1.0 F F48 2 0.2122 0.0354 0.1081 1.0 F F49 2 0.3700 0.0016 0.2396 1.0 F F50 2 0.4207 0.0202 0.0835 1.0 ]
[0.306,0.347,0.278,0.234,0.274,0.302,0.214,0.152,0.34,0.255,0.433,0.169,0.24,0.242,0.46,0.462,0.175,0.374,0.203,0.559,1.0,0.503,0.473,0.462,0.344,0.328,0.314,0.266,0.264,0.249,0.225,0.216,0.194,0.166,0.162,0.151,0.137,0.134,0.131,0.13]
COD
2209052
C16H13BrN2O4S
data_[H26C32S2Br2N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.8262] _cell_length_b [9.4869] _cell_length_c [11.8847] _cell_angle_alpha [70.9690] _cell_angle_beta [79.2130] _cell_angle_gamma [77.0590] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H13C16SBr(NO2)2] _chemical_formula_sum '[H26 C32 S2 Br2 N4 O8]' _cell_volume [806.7172] _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 0.0128 0.7714 0.6573 1.0 H H1 2 0.0461 0.8011 0.1835 1.0 H H2 2 0.0582 0.7950 0.9896 1.0 H H3 2 0.1805 0.0916 0.5255 1.0 H H4 2 0.2676 0.9922 0.7775 1.0 H H5 2 0.2784 0.2412 0.8155 1.0 H H6 2 0.3386 0.3843 0.2679 1.0 H H7 2 0.3536 0.3793 0.0735 1.0 H H8 2 0.3613 0.4088 0.4424 1.0 H H9 2 0.3786 0.9018 0.8838 1.0 H H10 2 0.3899 0.1512 0.9216 1.0 H H11 2 0.4467 0.8857 0.7551 1.0 H H12 2 0.4640 0.2787 0.8143 1.0 C C13 2 0.0835 0.6908 0.5210 1.0 C C14 2 0.1077 0.7161 0.1618 1.0 C C15 2 0.1147 0.7130 0.0458 1.0 C C16 2 0.1531 0.1087 0.4488 1.0 C C17 2 0.1846 0.5958 0.3711 1.0 C C18 2 0.1915 0.5934 0.2473 1.0 C C19 2 0.2072 0.5863 0.0145 1.0 C C20 2 0.2200 0.0405 0.2607 1.0 C C21 2 0.2563 0.0217 0.3809 1.0 C C22 2 0.2798 0.4916 0.4553 1.0 C C23 2 0.2827 0.4673 0.2121 1.0 C C24 2 0.2916 0.4636 0.0962 1.0 C C25 2 0.3849 0.9542 0.7995 1.0 C C26 2 0.3957 0.1992 0.8366 1.0 C C27 2 0.3972 0.9022 0.4330 1.0 C C28 2 0.4816 0.0839 0.7715 1.0 S S29 2 0.2296 0.5330 0.5885 1.0 Br Br30 2 0.2247 0.5792 0.8553 1.0 N N31 2 0.0161 0.2160 0.4122 1.0 N N32 2 0.0720 0.7115 0.4095 1.0 O O33 2 0.0858 0.1120 0.2189 1.0 O O34 2 0.3430 0.9682 0.1932 1.0 O O35 2 0.4173 0.8535 0.5374 1.0 O O36 2 0.4910 0.1644 0.6456 1.0 ]
[0.314,0.265,0.238,0.186,0.266,0.261,0.554,0.499,0.374,0.331,0.437,0.34,0.202,0.34,0.223,0.302,0.619,0.325,0.29,0.315,1.0,0.475,0.332,0.187,0.163,0.152,0.146,0.139,0.137,0.136,0.135,0.135,0.134,0.123,0.118,0.113,0.107,0.099,0.087,0.083]
COD
2225570
C19H14N6O
data_[H56C76N24O4] 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 [9.3537] _cell_length_b [23.6045] _cell_length_c [7.1543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [H14C19N6O] _chemical_formula_sum '[H56 C76 N24 O4]' _cell_volume [1579.5937] _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 0.0071 0.8403 0.0786 1.0 H H1 4 0.0097 0.2668 0.2137 1.0 H H2 4 0.0461 0.1055 0.0502 1.0 H H3 4 0.0506 0.3895 0.8136 1.0 H H4 4 0.0765 0.8108 0.5511 1.0 H H5 4 0.0782 0.9335 0.0842 1.0 H H6 4 0.1126 0.0211 0.2128 1.0 H H7 4 0.1219 0.2957 0.8161 1.0 H H8 4 0.1635 0.6721 0.9002 1.0 H H9 4 0.1650 0.6761 0.2802 1.0 H H10 4 0.1940 0.2104 0.7449 1.0 H H11 4 0.2157 0.7215 0.4259 1.0 H H12 4 0.2173 0.2582 0.3860 1.0 H H13 4 0.2269 0.3801 0.2342 1.0 C C14 4 0.0080 0.1861 0.1186 1.0 C C15 4 0.0553 0.5097 0.7204 1.0 C C16 4 0.0586 0.2325 0.2172 1.0 C C17 4 0.0774 0.5683 0.7276 1.0 C C18 4 0.0800 0.1361 0.1191 1.0 C C19 4 0.0911 0.5062 0.2167 1.0 C C20 4 0.0954 0.8501 0.1288 1.0 C C21 4 0.1390 0.9059 0.1317 1.0 C C22 4 0.1407 0.3799 0.7688 1.0 C C23 4 0.1538 0.4068 0.2303 1.0 C C24 4 0.1822 0.2271 0.3202 1.0 C C25 4 0.1828 0.3235 0.7697 1.0 C C26 4 0.1848 0.8089 0.2015 1.0 C C27 4 0.1914 0.4827 0.7112 1.0 C C28 4 0.2042 0.1311 0.2232 1.0 C C29 4 0.2110 0.7122 0.2954 1.0 C C30 4 0.2112 0.0261 0.2160 1.0 C C31 4 0.2299 0.4220 0.7027 1.0 C C32 4 0.2451 0.6761 0.8270 1.0 N N33 4 0.0225 0.3896 0.2330 1.0 N N34 4 0.1627 0.5549 0.2095 1.0 N N35 4 0.1774 0.9862 0.7170 1.0 N N36 4 0.1887 0.4631 0.2217 1.0 N N37 4 0.1972 0.0404 0.7108 1.0 N N38 4 0.2216 0.5778 0.7260 1.0 O O39 4 0.1311 0.7547 0.1991 1.0 ]
[0.083,0.276,0.289,0.167,0.35,0.227,0.28,0.347,0.192,0.27,0.36,0.358,0.436,0.352,0.58,0.342,0.299,0.453,0.173,0.321,1.0,0.119,0.079,0.078,0.07,0.07,0.066,0.045,0.045,0.036,0.03,0.027,0.026,0.024,0.023,0.021,0.019,0.019,0.019,0.017]
COD
2015544
C11H10N2O
data_[H40C44N8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.3968] _cell_length_b [5.0656] _cell_length_c [16.3160] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H10C11N2O] _chemical_formula_sum '[H40 C44 N8 O4]' _cell_volume [925.3946] _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 0.0429 0.6124 0.2840 1.0 H H1 4 0.0789 0.5754 0.9027 1.0 H H2 4 0.1282 0.1877 0.5162 1.0 H H3 4 0.1923 0.1769 0.8100 1.0 H H4 4 0.3074 0.5971 0.8183 1.0 H H5 4 0.3527 0.5052 0.1302 1.0 H H6 4 0.3799 0.1574 0.9566 1.0 H H7 4 0.3832 0.7382 0.2869 1.0 H H8 4 0.4185 0.6533 0.5762 1.0 H H9 4 0.4482 0.5499 0.8737 1.0 C C10 4 0.1194 0.6211 0.3435 1.0 C C11 4 0.1404 0.6931 0.9138 1.0 C C12 4 0.1454 0.5495 0.6287 1.0 C C13 4 0.2070 0.1822 0.5734 1.0 C C14 4 0.2076 0.0509 0.8587 1.0 C C15 4 0.2357 0.1364 0.1469 1.0 C C16 4 0.2528 0.6813 0.0009 1.0 C C17 4 0.3188 0.0385 0.9456 1.0 C C18 4 0.3419 0.6456 0.5167 1.0 C C19 4 0.3527 0.1199 0.2375 1.0 C C20 4 0.3748 0.5905 0.8104 1.0 N N21 4 0.0753 0.7039 0.6152 1.0 N N22 4 0.2805 0.0019 0.5766 1.0 O O23 4 0.4328 0.2241 0.7534 1.0 ]
[0.617,0.416,0.421,0.609,0.268,0.608,0.413,0.495,0.401,0.393,0.292,0.915,0.207,0.849,0.569,0.844,0.825,0.437,0.445,0.825,1.0,0.778,0.56,0.541,0.457,0.342,0.304,0.286,0.246,0.182,0.177,0.161,0.151,0.147,0.138,0.134,0.122,0.115,0.112,0.105]
COD
2014734
C15H17N3O3
data_[H34C30N6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0696] _cell_length_b [9.0734] _cell_length_c [11.9214] _cell_angle_alpha [70.9950] _cell_angle_beta [82.0840] _cell_angle_gamma [84.7290] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H17C15(NO)3] _chemical_formula_sum '[H34 C30 N6 O6]' _cell_volume [715.2254] _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 0.0054 0.3931 0.3411 1.0 H H1 2 0.0600 0.9599 0.8337 1.0 H H2 2 0.0601 0.4313 0.7151 1.0 H H3 2 0.1398 0.5251 0.3331 1.0 H H4 2 0.1420 0.9087 0.4551 1.0 H H5 2 0.1535 0.9243 0.9522 1.0 H H6 2 0.1796 0.9335 0.6386 1.0 H H7 2 0.2429 0.1706 0.9902 1.0 H H8 2 0.2466 0.8299 0.2914 1.0 H H9 2 0.2738 0.9971 0.8285 1.0 H H10 2 0.2823 0.3629 0.5637 1.0 H H11 2 0.3362 0.1174 0.1099 1.0 H H12 2 0.3453 0.6644 0.7564 1.0 H H13 2 0.3809 0.2769 0.4035 1.0 H H14 2 0.3932 0.9594 0.6468 1.0 H H15 2 0.4570 0.2034 0.9894 1.0 H H16 2 0.4707 0.3114 0.7166 1.0 C C17 2 0.0474 0.4947 0.2939 1.0 C C18 2 0.1552 0.6350 0.0845 1.0 C C19 2 0.1758 0.9262 0.8705 1.0 C C20 2 0.1911 0.3474 0.1637 1.0 C C21 2 0.2287 0.6284 0.9671 1.0 C C22 2 0.2385 0.7654 0.8659 1.0 C C23 2 0.2596 0.8544 0.4514 1.0 C C24 2 0.2913 0.4800 0.9520 1.0 C C25 2 0.3062 0.8827 0.6468 1.0 C C26 2 0.3214 0.8059 0.3540 1.0 C C27 2 0.3322 0.1967 0.0337 1.0 C C28 2 0.3696 0.8235 0.5429 1.0 C C29 2 0.3990 0.3072 0.5603 1.0 C C30 2 0.4584 0.2565 0.4644 1.0 C C31 2 0.4895 0.7237 0.3484 1.0 N N32 2 0.1347 0.4906 0.1758 1.0 N N33 2 0.2722 0.3471 0.0514 1.0 N N34 2 0.3021 0.7548 0.7597 1.0 O O35 2 0.1083 0.7525 0.1125 1.0 O O36 2 0.1717 0.2265 0.2467 1.0 O O37 2 0.3623 0.4608 0.8565 1.0 ]
[0.293,0.312,0.287,0.264,0.306,0.12,0.283,0.23,0.466,0.583,0.617,0.444,0.5,0.458,0.174,0.467,0.115,0.215,0.186,0.603,1.0,0.872,0.675,0.386,0.336,0.329,0.325,0.216,0.215,0.177,0.173,0.167,0.166,0.16,0.148,0.147,0.118,0.116,0.107,0.105]
COD
2214880
C10H10FNO3S
data_[H20C20S2N2O6F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2828] _cell_length_b [8.3702] _cell_length_c [8.7613] _cell_angle_alpha [91.3260] _cell_angle_beta [117.0990] _cell_angle_gamma [97.3370] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H10C10SNO3F] _chemical_formula_sum '[H20 C20 S2 N2 O6 F2]' _cell_volume [534.0219] _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 0.0222 0.6799 0.1285 1.0 H H1 2 0.0908 0.2507 0.7846 1.0 H H2 2 0.0964 0.6056 0.8595 1.0 H H3 2 0.0989 0.1814 0.9562 1.0 H H4 2 0.1690 0.8840 0.6280 1.0 H H5 2 0.2120 0.6910 0.4490 1.0 H H6 2 0.2147 0.5511 0.7709 1.0 H H7 2 0.2930 0.9410 0.1280 1.0 H H8 2 0.3075 0.6837 0.9334 1.0 H H9 2 0.4670 0.6070 0.3650 1.0 C C10 2 0.0912 0.2783 0.8940 1.0 C C11 2 0.2021 0.1561 0.3305 1.0 C C12 2 0.2182 0.5848 0.8804 1.0 C C13 2 0.2726 0.2886 0.4847 1.0 C C14 2 0.2826 0.8776 0.6357 1.0 C C15 2 0.3085 0.7666 0.5309 1.0 C C16 2 0.3681 0.1236 0.3225 1.0 C C17 2 0.3923 0.0136 0.2162 1.0 C C18 2 0.4295 0.9844 0.7560 1.0 C C19 2 0.4849 0.7708 0.5511 1.0 S S20 2 0.2838 0.4287 0.0210 1.0 N N21 2 0.4568 0.3236 0.5438 1.0 O O22 2 0.0428 0.1004 0.2415 1.0 O O23 2 0.1772 0.3443 0.5375 1.0 O O24 2 0.2607 0.4797 0.1762 1.0 F F25 2 0.3980 0.0925 0.8540 1.0 ]
[0.334,0.329,0.271,0.26,0.255,0.279,0.194,0.353,0.398,0.445,0.282,0.6,0.601,0.182,0.593,0.491,0.585,0.516,0.395,0.273,1.0,0.866,0.743,0.624,0.368,0.346,0.314,0.292,0.285,0.274,0.272,0.264,0.259,0.231,0.228,0.208,0.188,0.188,0.185,0.182]
COD
2209292
C34H35BN2O4
data_[B2H70C68N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.4390] _cell_length_b [11.6480] _cell_length_c [12.0550] _cell_angle_alpha [74.3770] _cell_angle_beta [82.8440] _cell_angle_gamma [75.9820] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BH35C34(NO2)2] _chemical_formula_sum '[B2 H70 C68 N4 O8]' _cell_volume [1497.7871] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.2058 0.3973 0.3813 1.0 H H1 2 0.0340 0.3480 0.5740 1.0 H H2 2 0.0700 0.5140 0.6267 1.0 H H3 2 0.0730 0.8620 0.5000 1.0 H H4 2 0.0860 0.2940 0.7040 1.0 H H5 2 0.0980 0.8490 0.7570 1.0 H H6 2 0.1005 0.5877 0.0044 1.0 H H7 2 0.1012 0.5880 0.1999 1.0 H H8 2 0.1040 0.8410 0.0950 1.0 H H9 2 0.1041 0.1406 0.8769 1.0 H H10 2 0.1060 0.1960 0.6260 1.0 H H11 2 0.1170 0.1358 0.2147 1.0 H H12 2 0.1510 0.7360 0.3760 1.0 H H13 2 0.1560 0.0170 0.5150 1.0 H H14 2 0.1590 0.6010 0.6020 1.0 H H15 2 0.1810 0.4800 0.7030 1.0 H H16 2 0.1967 0.4160 0.9350 1.0 H H17 2 0.2080 0.8400 0.9110 1.0 H H18 2 0.2790 0.7063 0.2159 1.0 H H19 2 0.2931 0.2296 0.2614 1.0 H H20 2 0.3200 0.1300 0.6560 1.0 H H21 2 0.3220 0.2400 0.7210 1.0 H H22 2 0.3380 0.0490 0.3970 1.0 H H23 2 0.3490 0.6990 0.6560 1.0 H H24 2 0.3530 0.5600 0.4960 1.0 H H25 2 0.3580 0.8580 0.0817 1.0 H H26 2 0.3650 0.9020 0.6290 1.0 H H27 2 0.3910 0.4380 0.6120 1.0 H H28 2 0.4050 0.2280 0.5960 1.0 H H29 2 0.4090 0.6720 0.2696 1.0 H H30 2 0.4100 0.4160 0.4770 1.0 H H31 2 0.4150 0.9200 0.2710 1.0 H H32 2 0.4250 0.5510 0.8190 1.0 H H33 2 0.4454 0.9590 0.7737 1.0 H H34 2 0.4810 0.0950 0.0417 1.0 H H35 2 0.4820 0.4040 0.0420 1.0 C C36 2 0.0573 0.8515 0.8341 1.0 C C37 2 0.0602 0.1459 0.9516 1.0 C C38 2 0.0631 0.8462 0.0321 1.0 C C39 2 0.0673 0.1422 0.1509 1.0 C C40 2 0.1027 0.2857 0.6235 1.0 C C41 2 0.1217 0.8449 0.9258 1.0 C C42 2 0.1259 0.1424 0.0428 1.0 C C43 2 0.1365 0.5142 0.0575 1.0 C C44 2 0.1368 0.8768 0.4527 1.0 C C45 2 0.1394 0.5126 0.1725 1.0 C C46 2 0.1536 0.5152 0.6279 1.0 C C47 2 0.1847 0.8036 0.3775 1.0 C C48 2 0.1923 0.9662 0.4608 1.0 C C49 2 0.1934 0.4119 0.0173 1.0 C C50 2 0.1956 0.4083 0.2511 1.0 C C51 2 0.2267 0.3086 0.5721 1.0 C C52 2 0.2309 0.4459 0.5460 1.0 C C53 2 0.2502 0.3056 0.2095 1.0 C C54 2 0.2508 0.3079 0.0941 1.0 C C55 2 0.2600 0.1272 0.0209 1.0 C C56 2 0.2890 0.8195 0.3090 1.0 C C57 2 0.2960 0.9831 0.3936 1.0 C C58 2 0.3257 0.2198 0.6427 1.0 C C59 2 0.3437 0.7353 0.2317 1.0 C C60 2 0.3440 0.9106 0.3179 1.0 C C61 2 0.3589 0.4672 0.5325 1.0 C C62 2 0.3867 0.7198 0.7137 1.0 C C63 2 0.3934 0.8395 0.7008 1.0 C C64 2 0.4303 0.6316 0.8094 1.0 C C65 2 0.4443 0.8709 0.7835 1.0 C C66 2 0.4488 0.1808 0.0341 1.0 C C67 2 0.4825 0.6624 0.8922 1.0 C C68 2 0.4837 0.2460 0.9104 1.0 C C69 2 0.4911 0.7826 0.8792 1.0 N N70 2 0.3160 0.2011 0.0554 1.0 N N71 2 0.4011 0.7943 0.1244 1.0 O O72 2 0.1837 0.4944 0.4308 1.0 O O73 2 0.2412 0.2871 0.4567 1.0 O O74 2 0.3183 0.0480 0.9728 1.0 O O75 2 0.4132 0.3297 0.8510 1.0 ]
[0.263,0.182,0.233,0.202,0.224,0.441,0.219,0.347,0.119,0.271,0.248,0.276,0.263,0.365,0.211,0.219,0.256,0.178,0.538,0.286,1.0,0.895,0.658,0.648,0.494,0.333,0.321,0.31,0.289,0.275,0.258,0.249,0.246,0.226,0.225,0.219,0.214,0.211,0.206,0.202]
COD
2022098
C13H16N2O
data_[H64.0C52.0N8O4] 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 [6.0910] _cell_length_b [17.0160] _cell_length_c [12.2645] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1951] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H16C13N2O] _chemical_formula_sum '[H64.0 C52.0 N8 O4]' _cell_volume [1109.6641] _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 0.0084 0.1359 0.2142 0.079 H H1 4 0.0123 0.1510 0.5189 0.921 H H2 4 0.0184 0.0607 0.5874 0.079 H H3 4 0.0364 0.1543 0.5807 0.079 H H4 4 0.0578 0.1373 0.9807 0.921 H H5 4 0.0959 0.1293 0.3011 0.921 H H6 4 0.0994 0.0658 0.4969 0.921 H H7 4 0.1083 0.2345 0.7273 0.079 H H8 4 0.1197 0.6161 0.5871 0.079 H H9 4 0.1212 0.1029 0.4307 0.079 H H10 4 0.1493 0.6999 0.5321 0.921 H H11 4 0.1653 0.2369 0.7841 0.921 H H12 4 0.1920 0.5851 0.4358 0.921 H H13 4 0.1930 0.6080 0.7280 0.921 H H14 4 0.2093 0.6983 0.5562 0.079 H H15 4 0.2186 0.7088 0.2224 0.079 H H16 4 0.2233 0.5325 0.5511 0.921 H H17 4 0.2616 0.6120 0.8031 0.079 H H18 4 0.2752 0.7057 0.2912 0.921 H H19 4 0.2861 0.0336 0.2341 0.079 H H20 4 0.3202 0.0418 0.5277 0.079 H H21 4 0.3213 0.5789 0.2401 0.079 H H22 4 0.3272 0.5544 0.5057 0.079 H H23 4 0.3482 0.5720 0.2759 0.921 H H24 4 0.3488 0.0344 0.2797 0.921 H H25 4 0.3716 0.0543 0.9164 0.921 H H26 4 0.3902 0.1885 0.5424 0.921 H H27 4 0.3928 0.2074 0.5215 0.079 H H28 4 0.4226 0.1468 0.9414 0.921 H H29 4 0.4430 0.6359 0.4906 0.079 H H30 4 0.4506 0.6400 0.0009 0.079 H H31 4 0.4909 0.6020 0.9151 0.921 C C32 4 0.1249 0.6484 0.5621 0.921 C C33 4 0.1360 0.1050 0.6030 0.079 C C34 4 0.1422 0.1096 0.5571 0.921 C C35 4 0.1622 0.0809 0.6786 0.921 C C36 4 0.1710 0.1489 0.2270 0.079 C C37 4 0.2253 0.1450 0.2837 0.921 C C38 4 0.2320 0.2283 0.2350 0.079 C C39 4 0.2540 0.0960 0.5190 0.079 C C40 4 0.2575 0.5848 0.5273 0.921 C C41 4 0.2657 0.2245 0.2731 0.921 C C42 4 0.2680 0.6470 0.5990 0.079 C C43 4 0.3280 0.0880 0.2380 0.079 C C44 4 0.3300 0.0814 0.8390 0.079 C C45 4 0.3728 0.0884 0.2689 0.921 C C46 4 0.3820 0.6960 0.2370 0.079 C C47 4 0.4022 0.6903 0.2718 0.921 C C48 4 0.4026 0.1424 0.5943 0.921 C C49 4 0.4180 0.6030 0.5500 0.079 C C50 4 0.4430 0.6160 0.2460 0.079 C C51 4 0.4439 0.6108 0.2618 0.921 C C52 4 0.4555 0.2474 0.2462 0.921 C C53 4 0.4570 0.6580 0.7380 0.079 C C54 4 0.4600 0.0999 0.9055 0.921 C C55 4 0.4620 0.2430 0.7530 0.079 C C56 4 0.4660 0.1543 0.5480 0.079 C C57 4 0.4885 0.6662 0.7675 0.921 N N58 4 0.2186 0.6529 0.6970 0.921 N N59 4 0.3240 0.1070 0.7340 0.079 N N60 4 0.3460 0.6564 0.8190 0.079 N N61 4 0.3729 0.1126 0.7730 0.921 O O62 4 0.0133 0.0378 0.6914 0.921 O O63 4 0.1620 0.0370 0.8240 0.079 ]
[0.372,0.115,0.232,0.172,0.254,0.334,0.334,0.172,0.271,0.503,0.35,0.766,0.193,0.413,0.596,0.247,0.329,0.561,0.432,0.784,1.0,0.985,0.627,0.436,0.368,0.268,0.24,0.215,0.215,0.212,0.194,0.172,0.157,0.135,0.134,0.125,0.122,0.121,0.107,0.104]
COD
2213650
C21H19NO4
data_[H152C168N8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [20.5162] _cell_length_b [8.9727] _cell_length_c [19.0466] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3950] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H19C21NO4] _chemical_formula_sum '[H152 C168 N8 O32]' _cell_volume [3505.1677] _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 0.0092 0.1164 0.1554 1.0 H H1 8 0.0193 0.2519 0.5009 1.0 H H2 8 0.0204 0.4886 0.4281 1.0 H H3 8 0.0418 0.3901 0.8159 1.0 H H4 8 0.0634 0.0223 0.5735 1.0 H H5 8 0.0646 0.2046 0.2537 1.0 H H6 8 0.0730 0.2105 0.7346 1.0 H H7 8 0.0939 0.3679 0.7074 1.0 H H8 8 0.1109 0.1034 0.4647 1.0 H H9 8 0.1297 0.4419 0.2853 1.0 H H10 8 0.1343 0.2814 0.0281 1.0 H H11 8 0.1460 0.2612 0.7420 1.0 H H12 8 0.1558 0.4642 0.1283 1.0 H H13 8 0.1734 0.1442 0.9282 1.0 H H14 8 0.1736 0.1473 0.2724 1.0 H H15 8 0.1736 0.0708 0.5887 1.0 H H16 8 0.1883 0.1568 0.8480 1.0 H H17 8 0.2307 0.3493 0.5867 1.0 H H18 8 0.2435 0.1760 0.0987 1.0 C C19 8 0.0492 0.2772 0.4669 1.0 C C20 8 0.0500 0.4103 0.4261 1.0 C C21 8 0.0534 0.0957 0.1620 1.0 C C22 8 0.0857 0.0133 0.1130 1.0 C C23 8 0.0864 0.1474 0.2210 1.0 C C24 8 0.0878 0.3608 0.8153 1.0 C C25 8 0.0996 0.2445 0.8718 1.0 C C26 8 0.0997 0.1965 0.4467 1.0 C C27 8 0.1014 0.2938 0.7431 1.0 C C28 8 0.1015 0.4016 0.3842 1.0 C C29 8 0.1298 0.4994 0.3290 1.0 C C30 8 0.1517 0.0167 0.6224 1.0 C C31 8 0.1518 0.1149 0.2318 1.0 C C32 8 0.1614 0.3645 0.0275 1.0 C C33 8 0.1703 0.2093 0.8876 1.0 C C34 8 0.1736 0.4679 0.0839 1.0 C C35 8 0.1849 0.0335 0.1819 1.0 C C36 8 0.1973 0.4125 0.9737 1.0 C C37 8 0.2103 0.3513 0.9021 1.0 C C38 8 0.2149 0.4300 0.5607 1.0 C C39 8 0.2454 0.4928 0.3017 1.0 N N40 8 0.1982 0.4603 0.8458 1.0 O O41 8 0.0555 0.1826 0.9011 1.0 O O42 8 0.1331 0.2697 0.3956 1.0 O O43 8 0.2308 0.4614 0.4928 1.0 O O44 8 0.2326 0.4183 0.2490 1.0 ]
[0.537,0.21,0.695,0.366,0.402,0.427,0.241,0.383,0.263,0.261,0.317,0.351,0.263,0.45,0.489,0.475,0.683,0.399,0.629,0.672,1.0,0.811,0.788,0.773,0.718,0.621,0.609,0.542,0.521,0.458,0.405,0.405,0.388,0.388,0.369,0.309,0.295,0.283,0.274,0.273]
COD
2015970
C10H11CuNO7
data_[Cu4H44C40N4O28] 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 [8.3140] _cell_length_b [6.9680] _cell_length_c [19.4600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuH11C10NO7] _chemical_formula_sum '[Cu4 H44 C40 N4 O28]' _cell_volume [1127.2844] _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 0.3653 0.0846 0.1611 1.0 H H1 4 0.0380 0.5370 0.8420 1.0 H H2 4 0.0740 0.1070 0.7020 1.0 H H3 4 0.0810 0.5330 0.7090 1.0 H H4 4 0.0856 0.2087 0.0469 1.0 H H5 4 0.1240 0.6020 0.6470 1.0 H H6 4 0.2100 0.5082 0.3358 1.0 H H7 4 0.2599 0.6845 0.2903 1.0 H H8 4 0.2616 0.6905 0.4328 1.0 H H9 4 0.2845 0.1245 0.3634 1.0 H H10 4 0.2903 0.6993 0.0440 1.0 H H11 4 0.4398 0.6132 0.1404 1.0 C C12 4 0.0890 0.2307 0.4593 1.0 C C13 4 0.2664 0.2180 0.4601 1.0 C C14 4 0.3002 0.5725 0.3146 1.0 C C15 4 0.3446 0.1598 0.4020 1.0 C C16 4 0.3551 0.2320 0.0205 1.0 C C17 4 0.3719 0.6843 0.4256 1.0 C C18 4 0.3812 0.0618 0.7647 1.0 C C19 4 0.4020 0.7042 0.0426 1.0 C C20 4 0.4763 0.7370 0.4829 1.0 C C21 4 0.4910 0.6523 0.1006 1.0 N N22 4 0.4172 0.6311 0.3674 1.0 O O23 4 0.0093 0.2112 0.4065 1.0 O O24 4 0.0177 0.2307 0.0170 1.0 O O25 4 0.0222 0.5674 0.8000 1.0 O O26 4 0.1535 0.5281 0.6791 1.0 O O27 4 0.2783 0.1846 0.0764 1.0 O O28 4 0.2953 0.1602 0.7255 1.0 O O29 4 0.4666 0.5628 0.7355 1.0 ]
[0.259,0.284,0.43,0.505,0.619,0.194,0.24,0.539,0.316,0.247,0.67,0.607,0.184,0.325,0.174,0.78,0.555,0.462,0.664,0.436,1.0,0.693,0.651,0.473,0.383,0.378,0.343,0.302,0.291,0.273,0.27,0.266,0.259,0.231,0.229,0.223,0.22,0.21,0.209,0.206]
COD
2012944
C32H84N4O14V4
data_[V8H168C64N8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.0187] _cell_length_b [10.5729] _cell_length_c [18.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [123.2195] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [V2H42C16N2O7] _chemical_formula_sum '[V8 H168 C64 N8 O28]' _cell_volume [2305.7333] _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 [ V V0 4 0.0768 0.1475 0.9607 1.0 V V1 4 0.1930 0.5525 0.6327 1.0 H H2 4 0.0006 0.1111 0.7665 1.0 H H3 4 0.0033 0.0120 0.3693 1.0 H H4 4 0.0334 0.7312 0.9554 1.0 H H5 4 0.0488 0.6735 0.2438 1.0 H H6 4 0.0591 0.1431 0.2074 1.0 H H7 4 0.0806 0.0807 0.5628 1.0 H H8 4 0.0979 0.6881 0.4219 1.0 H H9 4 0.1086 0.0192 0.7225 1.0 H H10 4 0.1147 0.5848 0.8244 1.0 H H11 4 0.1346 0.2100 0.1782 1.0 H H12 4 0.1458 0.7392 0.7493 1.0 H H13 4 0.1544 0.2394 0.8365 1.0 H H14 4 0.1584 0.5319 0.1249 1.0 H H15 4 0.1601 0.5604 0.9879 1.0 H H16 4 0.1642 0.6999 0.3348 1.0 H H17 4 0.1928 0.1119 0.6549 1.0 H H18 4 0.2248 0.6412 0.9544 1.0 H H19 4 0.2292 0.6851 0.0385 1.0 H H20 4 0.2302 0.1723 0.8072 1.0 H H21 4 0.2429 0.5320 0.4607 1.0 H H22 4 0.2434 0.1793 0.3272 1.0 H H23 4 0.3189 0.6174 0.5381 1.0 H H24 4 0.3205 0.2374 0.1002 1.0 H H25 4 0.3283 0.5096 0.3040 1.0 H H26 4 0.3438 0.0552 0.6098 1.0 H H27 4 0.3499 0.2313 0.4940 1.0 H H28 4 0.3510 0.7245 0.3384 1.0 H H29 4 0.3659 0.0347 0.5348 1.0 H H30 4 0.3672 0.1843 0.2386 1.0 H H31 4 0.3730 0.6987 0.2640 1.0 H H32 4 0.3879 0.1062 0.1296 1.0 H H33 4 0.4161 0.1373 0.0139 1.0 H H34 4 0.4206 0.5606 0.1147 1.0 H H35 4 0.4308 0.7419 0.4801 1.0 H H36 4 0.4322 0.1883 0.7437 1.0 H H37 4 0.4339 0.5279 0.4011 1.0 H H38 4 0.4386 0.5803 0.8676 1.0 H H39 4 0.4531 0.2354 0.4286 1.0 H H40 4 0.4559 0.5020 0.3265 1.0 H H41 4 0.4607 0.6009 0.7927 1.0 H H42 4 0.4970 0.6264 0.0000 1.0 H H43 4 0.4997 0.1802 0.2732 1.0 C C44 4 0.0544 0.6484 0.7906 1.0 C C45 4 0.0592 0.0502 0.6627 1.0 C C46 4 0.0746 0.7252 0.9261 1.0 C C47 4 0.0974 0.2232 0.2100 1.0 C C48 4 0.1080 0.7363 0.2785 1.0 C C49 4 0.1289 0.0530 0.6228 1.0 C C50 4 0.1818 0.6459 0.9817 1.0 C C51 4 0.1896 0.2499 0.8036 1.0 C C52 4 0.3957 0.1984 0.1407 1.0 C C53 4 0.3995 0.0276 0.5968 1.0 C C54 4 0.4040 0.6843 0.3257 1.0 C C55 4 0.4056 0.5436 0.3406 1.0 C C56 4 0.4265 0.2207 0.2323 1.0 C C57 4 0.4265 0.2293 0.0256 1.0 C C58 4 0.4939 0.2180 0.4904 1.0 C C59 4 0.4950 0.6103 0.8552 1.0 N N60 4 0.0072 0.1750 0.6644 1.0 N N61 4 0.4809 0.2498 0.6213 1.0 O O62 4 0.0750 0.6636 0.5859 1.0 O O63 4 0.1014 0.0456 0.9048 1.0 O O64 4 0.1296 0.2134 0.4603 1.0 O O65 4 0.1475 0.0937 0.0716 1.0 O O66 4 0.2343 0.5213 0.7323 1.0 O O67 4 0.3028 0.6148 0.6338 1.0 O O68 4 0.3155 0.5695 0.4879 1.0 ]
[0.332,0.33,0.234,0.285,0.503,0.461,0.398,0.246,0.515,0.112,0.322,0.547,0.316,0.398,0.533,0.107,0.338,0.74,0.341,0.741,1.0,0.457,0.407,0.394,0.39,0.389,0.382,0.347,0.33,0.322,0.318,0.316,0.316,0.295,0.288,0.282,0.277,0.274,0.264,0.255]
COD
2218644
C13H15NO3
data_[H120C104N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [7.5680] _cell_length_b [24.5310] _cell_length_c [12.5620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H15C13NO3] _chemical_formula_sum '[H120 C104 N8 O24]' _cell_volume [2332.1429] _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 0.0128 0.5939 0.1536 1.0 H H1 8 0.0201 0.5358 0.1017 1.0 H H2 8 0.0262 0.1494 0.5129 1.0 H H3 8 0.0576 0.2039 0.4504 1.0 H H4 8 0.0635 0.0457 0.1053 1.0 H H5 8 0.0647 0.5601 0.8816 1.0 H H6 8 0.0712 0.6196 0.4841 1.0 H H7 8 0.0739 0.7122 0.5155 1.0 H H8 8 0.1214 0.6942 0.9897 1.0 H H9 8 0.1418 0.6365 0.8019 1.0 H H10 8 0.1582 0.1195 0.8118 1.0 H H11 8 0.1583 0.0683 0.3960 1.0 H H12 8 0.2168 0.2349 0.2454 1.0 H H13 8 0.2260 0.1427 0.2736 1.0 H H14 8 0.2350 0.0421 0.8877 1.0 C C15 8 0.0037 0.1879 0.5122 1.0 C C16 8 0.0127 0.6429 0.4374 1.0 C C17 8 0.0155 0.6984 0.4562 1.0 C C18 8 0.0513 0.0607 0.3577 1.0 C C19 8 0.0687 0.2329 0.1133 1.0 C C20 8 0.0742 0.1212 0.1483 1.0 C C21 8 0.0957 0.0355 0.2527 1.0 C C22 8 0.1446 0.5177 0.7493 1.0 C C23 8 0.1584 0.2116 0.1988 1.0 C C24 8 0.1630 0.1566 0.2161 1.0 C C25 8 0.1725 0.5553 0.8409 1.0 C C26 8 0.1837 0.5457 0.6529 1.0 C C27 8 0.2267 0.6079 0.7864 1.0 N N28 8 0.0763 0.0646 0.1624 1.0 O O29 8 0.0752 0.2118 0.6044 1.0 O O30 8 0.1775 0.5304 0.5614 1.0 O O31 8 0.2329 0.5978 0.6742 1.0 ]
[0.208,0.276,0.306,0.592,0.26,0.273,0.273,0.492,0.219,0.176,0.467,0.162,0.376,0.511,0.207,0.323,0.316,0.857,0.08,0.883,1.0,0.604,0.588,0.504,0.492,0.491,0.466,0.44,0.426,0.361,0.327,0.318,0.285,0.268,0.202,0.178,0.177,0.176,0.168,0.166]
COD
2210540
C22H16N4O2
data_[H64C88N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.6987] _cell_length_b [9.2100] _cell_length_c [15.9437] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1278] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H8C11N2O] _chemical_formula_sum '[H64 C88 N16 O8]' _cell_volume [1757.1506] _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 0.0149 0.7414 0.2537 1.0 H H1 4 0.0221 0.5207 0.1827 1.0 H H2 4 0.0247 0.1346 0.9849 1.0 H H3 4 0.0903 0.5526 0.4248 1.0 H H4 4 0.1200 0.5596 0.7493 1.0 H H5 4 0.1852 0.0210 0.5632 1.0 H H6 4 0.2110 0.2114 0.4261 1.0 H H7 4 0.2231 0.5845 0.6702 1.0 H H8 4 0.2440 0.7300 0.0270 1.0 H H9 4 0.3239 0.2423 0.3564 1.0 H H10 4 0.3486 0.1388 0.7198 1.0 H H11 4 0.3976 0.6398 0.2833 1.0 H H12 4 0.4142 0.6817 0.9150 1.0 H H13 4 0.4310 0.0438 0.3536 1.0 H H14 4 0.4618 0.6788 0.7182 1.0 H H15 4 0.4773 0.5038 0.5918 1.0 C C16 4 0.0594 0.7329 0.2232 1.0 C C17 4 0.0635 0.6027 0.1815 1.0 C C18 4 0.1028 0.1226 0.0094 1.0 C C19 4 0.1204 0.6492 0.7200 1.0 C C20 4 0.1270 0.1708 0.6152 1.0 C C21 4 0.1305 0.5958 0.1378 1.0 C C22 4 0.1419 0.0107 0.9730 1.0 C C23 4 0.1759 0.2143 0.0795 1.0 C C24 4 0.1819 0.6656 0.6730 1.0 C C25 4 0.2526 0.1306 0.4235 1.0 C C26 4 0.2544 0.5067 0.5074 1.0 C C27 4 0.2941 0.1974 0.1188 1.0 C C28 4 0.2949 0.6230 0.4651 1.0 C C29 4 0.2999 0.6092 0.9537 1.0 C C30 4 0.3201 0.1509 0.3823 1.0 C C31 4 0.3335 0.0859 0.0809 1.0 C C32 4 0.3726 0.5998 0.9159 1.0 C C33 4 0.3735 0.2143 0.6942 1.0 C C34 4 0.3822 0.0332 0.3799 1.0 C C35 4 0.4504 0.0682 0.1181 1.0 C C36 4 0.4757 0.6539 0.3085 1.0 C C37 4 0.4859 0.2370 0.7303 1.0 N N38 4 0.1469 0.0318 0.5980 1.0 N N39 4 0.1868 0.7100 0.1309 1.0 N N40 4 0.2422 0.0039 0.4600 1.0 N N41 4 0.2799 0.7398 0.9889 1.0 O O42 4 0.0730 0.2041 0.6541 1.0 O O43 4 0.3359 0.5925 0.4149 1.0 ]
[0.358,0.331,0.257,0.373,0.391,0.249,0.238,0.276,0.248,0.498,0.749,0.897,0.687,0.519,0.215,0.669,0.453,0.311,0.228,0.556,1.0,0.162,0.123,0.116,0.107,0.102,0.094,0.091,0.085,0.08,0.075,0.066,0.064,0.064,0.063,0.062,0.062,0.052,0.05,0.05]
COD
2215708
C74H68Cd2Cl4N16O20
data_[Cd8H272C296N64Cl16O80] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [21.0869] _cell_length_b [14.8065] _cell_length_c [24.5650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [CdH34C37N8(ClO5)2] _chemical_formula_sum '[Cd8 H272 C296 N64 Cl16 O80]' _cell_volume [7669.7625] _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 [ Cd Cd0 8 0.1359 0.1594 0.8725 1.0 H H1 8 0.0070 0.0746 0.8821 1.0 H H2 8 0.0079 0.1928 0.6758 1.0 H H3 8 0.0155 0.1431 0.0625 1.0 H H4 8 0.0237 0.4447 0.9787 1.0 H H5 8 0.0497 0.4552 0.6873 1.0 H H6 8 0.0535 0.3206 0.5772 1.0 H H7 8 0.0552 0.4869 0.8291 1.0 H H8 8 0.0733 0.1303 0.2094 1.0 H H9 8 0.0738 0.3356 0.4847 1.0 H H10 8 0.0808 0.1649 0.3019 1.0 H H11 8 0.0811 0.1041 0.4748 1.0 H H12 8 0.0832 0.4849 0.0083 1.0 H H13 8 0.0867 0.4609 0.9462 1.0 H H14 8 0.0916 0.1298 0.7471 1.0 H H15 8 0.0933 0.3495 0.0285 1.0 H H16 8 0.0983 0.0514 0.3629 1.0 H H17 8 0.1034 0.1575 0.0075 1.0 H H18 8 0.1250 0.3727 0.8471 1.0 H H19 8 0.1369 0.3200 0.2819 1.0 H H20 8 0.1398 0.4826 0.1187 1.0 H H21 8 0.1461 0.2963 0.9498 1.0 H H22 8 0.1546 0.2541 0.7658 1.0 H H23 8 0.1641 0.0151 0.5148 1.0 H H24 8 0.1718 0.1194 0.5267 1.0 H H25 8 0.1740 0.2692 0.1993 1.0 H H26 8 0.1761 0.3272 0.4528 1.0 H H27 8 0.1842 0.4915 0.7020 1.0 H H28 8 0.2024 0.4540 0.0435 1.0 H H29 8 0.2050 0.2940 0.9246 1.0 H H30 8 0.2054 0.3390 0.3533 1.0 H H31 8 0.2072 0.0022 0.2145 1.0 H H32 8 0.2178 0.1758 0.1276 1.0 H H33 8 0.2264 0.2806 0.1181 1.0 H H34 8 0.2402 0.1953 0.0104 1.0 C C35 8 0.0045 0.2530 0.8264 1.0 C C36 8 0.0079 0.0902 0.9187 1.0 C C37 8 0.0123 0.1309 0.0255 1.0 C C38 8 0.0210 0.4087 0.6811 1.0 C C39 8 0.0408 0.3191 0.6820 1.0 C C40 8 0.0412 0.4274 0.8290 1.0 C C41 8 0.0449 0.1060 0.4965 1.0 C C42 8 0.0484 0.0836 0.5514 1.0 C C43 8 0.0653 0.1380 0.9925 1.0 C C44 8 0.0692 0.4435 0.9807 1.0 C C45 8 0.0791 0.0846 0.2349 1.0 C C46 8 0.0828 0.0038 0.7183 1.0 C C47 8 0.0831 0.3585 0.8391 1.0 C C48 8 0.0841 0.1055 0.2900 1.0 C C49 8 0.0907 0.0696 0.7578 1.0 C C50 8 0.0938 0.0371 0.3263 1.0 C C51 8 0.0948 0.3169 0.5640 1.0 C C52 8 0.1070 0.3260 0.5089 1.0 C C53 8 0.1173 0.0363 0.6294 1.0 C C54 8 0.1447 0.3023 0.5988 1.0 C C55 8 0.1470 0.2902 0.6588 1.0 C C56 8 0.1648 0.0607 0.5432 1.0 C C57 8 0.1686 0.3208 0.4899 1.0 C C58 8 0.1797 0.3064 0.2776 1.0 C C59 8 0.1837 0.4808 0.1224 1.0 C C60 8 0.1870 0.0257 0.6350 1.0 C C61 8 0.1969 0.2365 0.7682 1.0 C C62 8 0.2017 0.2757 0.2285 1.0 C C63 8 0.2064 0.2948 0.5790 1.0 C C64 8 0.2104 0.4958 0.1725 1.0 C C65 8 0.2141 0.0403 0.5846 1.0 C C66 8 0.2186 0.3065 0.5238 1.0 C C67 8 0.2206 0.4632 0.0775 1.0 C C68 8 0.2207 0.3169 0.3204 1.0 C C69 8 0.2249 0.0074 0.6803 1.0 C C70 8 0.2349 0.2455 0.7224 1.0 C C71 8 0.2486 0.2240 0.1239 1.0 N N72 8 0.0630 0.1175 0.9399 1.0 N N73 8 0.0659 0.2712 0.8377 1.0 N N74 8 0.0722 0.0292 0.6640 1.0 N N75 8 0.0972 0.0502 0.8113 1.0 N N76 8 0.1035 0.2952 0.6950 1.0 N N77 8 0.1058 0.0596 0.5752 1.0 N N78 8 0.2098 0.2710 0.6716 1.0 N N79 8 0.2183 0.2036 0.8159 1.0 Cl Cl80 8 0.0350 0.3181 0.1375 1.0 Cl Cl81 8 0.2431 0.0299 0.3943 1.0 O O82 8 0.0219 0.2685 0.3600 1.0 O O83 8 0.0253 0.3874 0.0992 1.0 O O84 8 0.0543 0.3587 0.1872 1.0 O O85 8 0.0853 0.2629 0.1177 1.0 O O86 8 0.0898 0.3544 0.9941 1.0 O O87 8 0.1738 0.2619 0.9353 1.0 O O88 8 0.1942 0.4856 0.9122 1.0 O O89 8 0.2036 0.0440 0.9133 1.0 O O90 8 0.2203 0.1129 0.4151 1.0 O O91 8 0.2426 0.0338 0.3367 1.0 ]
[0.16,0.23,0.202,0.209,0.293,0.229,0.276,0.238,0.573,0.275,0.497,0.209,0.203,0.243,0.423,0.155,0.152,0.351,0.358,0.261,1.0,0.574,0.503,0.48,0.288,0.255,0.225,0.212,0.189,0.173,0.17,0.168,0.15,0.148,0.14,0.139,0.138,0.131,0.128,0.127]
COD
2222995
C28H26CdCl2N6
data_[Cd4H104C112N24Cl8] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.1610] _cell_length_b [9.3572] _cell_length_c [16.8050] _cell_angle_alpha [90.0000] _cell_angle_beta [110.3430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CdH26C28(N3Cl)2] _chemical_formula_sum '[Cd4 H104 C112 N24 Cl8]' _cell_volume [2530.2167] _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 0.2934 0.7500 1.0 H H1 8 0.0471 0.1516 0.4623 1.0 H H2 8 0.0561 0.1481 0.1680 1.0 H H3 8 0.0951 0.0619 0.8906 1.0 H H4 8 0.1275 0.1629 0.2899 1.0 H H5 8 0.1491 0.7077 0.0804 1.0 H H6 8 0.1495 0.4266 0.7503 1.0 H H7 8 0.1679 0.4763 0.8442 1.0 H H8 8 0.1837 0.0348 0.0290 1.0 H H9 8 0.1916 0.2549 0.3608 1.0 H H10 8 0.2099 0.2145 0.2785 1.0 H H11 8 0.2116 0.4990 0.1315 1.0 H H12 8 0.2234 0.2329 0.1137 1.0 H H13 8 0.2293 0.4831 0.2972 1.0 C C14 8 0.0307 0.2338 0.1448 1.0 C C15 8 0.0311 0.2359 0.4317 1.0 C C16 8 0.0470 0.4866 0.4140 1.0 C C17 8 0.0565 0.3661 0.1897 1.0 C C18 8 0.0714 0.3653 0.4652 1.0 C C19 8 0.0902 0.3811 0.9458 1.0 C C20 8 0.1080 0.1415 0.9259 1.0 C C21 8 0.1339 0.3743 0.5473 1.0 C C22 8 0.1498 0.6243 0.5288 1.0 C C23 8 0.1628 0.1245 0.0087 1.0 C C24 8 0.1672 0.2393 0.3007 1.0 C C25 8 0.1712 0.5021 0.0776 1.0 C C26 8 0.1720 0.4979 0.2905 1.0 C C27 8 0.1849 0.7587 0.5590 1.0 N N28 8 0.0150 0.4874 0.1631 1.0 N N29 8 0.0732 0.2653 0.8948 1.0 N N30 8 0.1259 0.3683 0.2601 1.0 Cl Cl31 8 0.1143 0.1357 0.7265 1.0 ]
[0.605,0.757,0.244,0.251,0.379,0.519,0.189,0.519,0.42,0.298,0.496,0.537,0.212,0.233,0.659,0.126,0.696,0.294,0.687,0.774,1.0,0.698,0.476,0.41,0.347,0.345,0.311,0.298,0.295,0.289,0.28,0.259,0.247,0.245,0.24,0.231,0.221,0.204,0.198,0.196]
COD
2011624
C12H14OS2
data_[H112C96S16O8] 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 [Pbca] _cell_length_a [9.7750] _cell_length_b [20.6950] _cell_length_c [11.7350] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H14C12S2O] _chemical_formula_sum '[H112 C96 S16 O8]' _cell_volume [2373.9157] _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 0.0135 0.6701 0.6423 1.0 H H1 8 0.0520 0.2083 0.0395 1.0 H H2 8 0.0590 0.0400 0.6950 1.0 H H3 8 0.0610 0.7010 0.8778 1.0 H H4 8 0.0826 0.5794 0.4637 1.0 H H5 8 0.1047 0.7315 0.6595 1.0 H H6 8 0.1060 0.6985 0.4676 1.0 H H7 8 0.1110 0.0444 0.2831 1.0 H H8 8 0.1180 0.0861 0.1752 1.0 H H9 8 0.1318 0.6874 0.9962 1.0 H H10 8 0.1770 0.5783 0.9480 1.0 H H11 8 0.1993 0.1470 0.3392 1.0 H H12 8 0.2290 0.1043 0.7756 1.0 H H13 8 0.2490 0.0152 0.5457 1.0 C C14 8 0.0021 0.1276 0.2948 1.0 C C15 8 0.0231 0.7147 0.6228 1.0 C C16 8 0.0290 0.7240 0.4944 1.0 C C17 8 0.0505 0.7060 0.9600 1.0 C C18 8 0.0536 0.0689 0.2312 1.0 C C19 8 0.0560 0.5269 0.3207 1.0 C C20 8 0.1002 0.0288 0.7651 1.0 C C21 8 0.1134 0.1653 0.3575 1.0 C C22 8 0.1137 0.5425 0.4254 1.0 C C23 8 0.2005 0.0680 0.8134 1.0 C C24 8 0.2138 0.5033 0.4740 1.0 C C25 8 0.2429 0.5519 0.9180 1.0 S S26 8 0.0950 0.1542 0.5101 1.0 S S27 8 0.1269 0.2485 0.3111 1.0 O O28 8 0.1171 0.6439 0.2043 1.0 ]
[0.357,0.486,0.168,0.408,0.42,0.218,0.566,0.194,0.193,0.353,0.28,0.602,0.627,0.174,0.442,0.338,0.289,0.545,0.635,0.19,1.0,0.593,0.506,0.497,0.457,0.451,0.429,0.413,0.365,0.353,0.348,0.338,0.324,0.313,0.279,0.277,0.242,0.241,0.234,0.231]
COD
2220076
C18H19N3O10Zn
data_[Zn2H38C36N6O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.5200] _cell_length_b [10.6700] _cell_length_c [12.8300] _cell_angle_alpha [90.0240] _cell_angle_beta [92.3300] _cell_angle_gamma [105.2800] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnH19C18N3O10] _chemical_formula_sum '[Zn2 H38 C36 N6 O20]' _cell_volume [992.1795] _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 0.2710 0.4712 0.7857 1.0 H H1 2 0.0042 0.4451 0.1828 1.0 H H2 2 0.0183 0.8139 0.5110 1.0 H H3 2 0.0358 0.0812 0.2389 1.0 H H4 2 0.0387 0.7370 0.9175 1.0 H H5 2 0.0429 0.9484 0.3813 1.0 H H6 2 0.0617 0.3321 0.3554 1.0 H H7 2 0.0698 0.5728 0.1675 1.0 H H8 2 0.1092 0.0071 0.9165 1.0 H H9 2 0.1579 0.3014 0.1232 1.0 H H10 2 0.2300 0.2267 0.9295 1.0 H H11 2 0.2470 0.5368 0.3917 1.0 H H12 2 0.2812 0.5586 0.9802 1.0 H H13 2 0.3216 0.4397 0.9970 1.0 H H14 2 0.3370 0.5932 0.5630 1.0 H H15 2 0.3675 0.0487 0.0757 1.0 H H16 2 0.3752 0.8637 0.6433 1.0 H H17 2 0.3989 0.4549 0.1814 1.0 H H18 2 0.4061 0.5803 0.1736 1.0 H H19 2 0.4166 0.7649 0.2686 1.0 C C20 2 0.0150 0.0861 0.6817 1.0 C C21 2 0.0189 0.0076 0.7667 1.0 C C22 2 0.0572 0.2692 0.5027 1.0 C C23 2 0.0989 0.2164 0.6926 1.0 C C24 2 0.1029 0.0598 0.8594 1.0 C C25 2 0.1039 0.3562 0.4235 1.0 C C26 2 0.1241 0.3064 0.6038 1.0 C C27 2 0.1768 0.1903 0.8660 1.0 C C28 2 0.2113 0.4771 0.4446 1.0 C C29 2 0.2664 0.5092 0.5475 1.0 C C30 2 0.2892 0.7961 0.0749 1.0 C C31 2 0.3825 0.8925 0.1579 1.0 C C32 2 0.4090 0.0221 0.1390 1.0 C C33 2 0.4383 0.8528 0.2538 1.0 C C34 2 0.4396 0.9247 0.6925 1.0 C C35 2 0.4744 0.0550 0.6738 1.0 C C36 2 0.4821 0.7461 0.8070 1.0 C C37 2 0.4968 0.1137 0.2131 1.0 N N38 2 0.1761 0.2684 0.7848 1.0 N N39 2 0.2233 0.4257 0.6256 1.0 N N40 2 0.4164 0.0974 0.5725 1.0 O O41 2 0.0013 0.5183 0.2057 1.0 O O42 2 0.0498 0.3096 0.1187 1.0 O O43 2 0.2275 0.8365 0.9944 1.0 O O44 2 0.2776 0.6786 0.0930 1.0 O O45 2 0.2962 0.4909 0.9526 1.0 O O46 2 0.3031 0.0197 0.5172 1.0 O O47 2 0.3473 0.6677 0.7630 1.0 O O48 2 0.3987 0.2827 0.1331 1.0 O O49 2 0.4497 0.5279 0.2085 1.0 O O50 2 0.4816 0.2084 0.5476 1.0 ]
[0.313,0.356,0.386,0.231,0.675,0.32,0.46,0.4,0.452,0.387,0.303,0.545,0.492,0.165,0.198,0.429,0.413,0.159,0.744,0.326,1.0,0.95,0.582,0.457,0.456,0.395,0.394,0.388,0.384,0.352,0.351,0.343,0.322,0.318,0.298,0.285,0.27,0.262,0.261,0.257]
COD
3500067
AlCl3H12O6
data_[Al6H72Cl18O36] 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 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.8359] _cell_length_b [11.8359] _cell_length_c [11.8492] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [AlH12(ClO2)3] _chemical_formula_sum '[Al6 H72 Cl18 O36]' _cell_volume [1437.5476] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 6 0.0000 0.0000 0.0000 1.0 H H1 36 0.0027 0.1824 0.0864 1.0 H H2 36 0.0797 0.9073 0.1341 1.0 Cl Cl3 18 0.0000 0.2686 0.7500 1.0 O O4 36 0.0379 0.1441 0.0914 1.0 ]
[0.813,0.804,0.751,0.909,0.893,0.49,0.679,0.758,0.49,0.385,0.425,0.95,0.55,0.459,0.826,0.301,0.931,0.826,0.268,0.549,1.0,0.695,0.573,0.569,0.507,0.489,0.299,0.294,0.283,0.255,0.232,0.215,0.203,0.161,0.126,0.121,0.117,0.112,0.089,0.071]
COD
2239777
C26H19NO
data_[H76C104N4O4] 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 [9.2222] _cell_length_b [10.7555] _cell_length_c [19.4962] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5030] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H19C26NO] _chemical_formula_sum '[H76 C104 N4 O4]' _cell_volume [1924.9032] _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 0.0134 0.0854 0.3477 1.0 H H1 4 0.0577 0.7410 0.4639 1.0 H H2 4 0.0809 0.6998 0.6365 1.0 H H3 4 0.1159 0.7328 0.8510 1.0 H H4 4 0.1398 0.1280 0.9122 1.0 H H5 4 0.1647 0.6460 0.7475 1.0 H H6 4 0.1770 0.1056 0.1425 1.0 H H7 4 0.1776 0.1792 0.6435 1.0 H H8 4 0.1886 0.5681 0.2415 1.0 H H9 4 0.1996 0.6650 0.4544 1.0 H H10 4 0.2730 0.6870 0.8773 1.0 H H11 4 0.2745 0.5065 0.3515 1.0 H H12 4 0.3138 0.5013 0.5691 1.0 H H13 4 0.3838 0.0233 0.2431 1.0 H H14 4 0.3911 0.2388 0.2489 1.0 H H15 4 0.4463 0.1791 0.4947 1.0 H H16 4 0.4509 0.1068 0.9967 1.0 H H17 4 0.4674 0.6630 0.6655 1.0 H H18 4 0.4841 0.0938 0.6757 1.0 C C19 4 0.0043 0.0347 0.7338 1.0 C C20 4 0.0255 0.6474 0.6615 1.0 C C21 4 0.0415 0.0052 0.3370 1.0 C C22 4 0.0762 0.6146 0.7280 1.0 C C23 4 0.1053 0.1037 0.8679 1.0 C C24 4 0.1171 0.5554 0.8885 1.0 C C25 4 0.1349 0.5122 0.2652 1.0 C C26 4 0.1432 0.0139 0.4552 1.0 C C27 4 0.1596 0.7482 0.4560 1.0 C C28 4 0.1719 0.6872 0.8873 1.0 C C29 4 0.1857 0.0237 0.8315 1.0 C C30 4 0.2312 0.2220 0.6131 1.0 C C31 4 0.2320 0.1490 0.1129 1.0 C C32 4 0.2341 0.5482 0.0129 1.0 C C33 4 0.2393 0.6811 0.0141 1.0 C C34 4 0.3085 0.0181 0.5658 1.0 C C35 4 0.3101 0.1571 0.5681 1.0 C C36 4 0.3134 0.0851 0.0692 1.0 C C37 4 0.3870 0.6812 0.1158 1.0 C C38 4 0.3909 0.5497 0.1188 1.0 C C39 4 0.3920 0.2220 0.5248 1.0 C C40 4 0.3942 0.1497 0.0258 1.0 C C41 4 0.4413 0.0621 0.2786 1.0 C C42 4 0.4461 0.1920 0.2820 1.0 C C43 4 0.4701 0.7494 0.6669 1.0 C C44 4 0.4797 0.0075 0.6731 1.0 N N45 4 0.3102 0.7454 0.0638 1.0 O O46 4 0.0916 0.1168 0.4627 1.0 ]
[0.229,0.268,0.216,0.311,0.104,0.282,0.429,0.263,0.379,0.239,0.31,0.297,0.223,0.209,0.522,0.514,0.215,0.536,0.247,0.221,1.0,0.255,0.212,0.209,0.118,0.102,0.094,0.094,0.093,0.091,0.085,0.079,0.076,0.076,0.074,0.074,0.07,0.066,0.065,0.065]
COD
2236318
C18H21N3O3
data_[H84C72N12O12] 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 [10.7220] _cell_length_b [22.2970] _cell_length_c [9.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [123.5700] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [H7C6NO] _chemical_formula_sum '[H84 C72 N12 O12]' _cell_volume [1814.4620] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0200 0.4510 0.4290 1.0 H H1 4 0.0889 0.3481 0.9251 1.0 H H2 4 0.0920 0.4560 0.9540 1.0 H H3 4 0.1103 0.6652 0.8932 1.0 H H4 4 0.1457 0.3684 0.2681 1.0 H H5 4 0.1564 0.0002 0.4946 1.0 H H6 4 0.2095 0.2649 0.9075 1.0 H H7 4 0.2228 0.1417 0.2976 1.0 H H8 4 0.2466 0.0982 0.7098 1.0 H H9 4 0.2794 0.0452 0.2630 1.0 H H10 4 0.2804 0.1638 0.6820 1.0 H H11 4 0.2912 0.1654 0.9243 1.0 H H12 4 0.3148 0.4519 0.7944 1.0 H H13 4 0.3541 0.2746 0.7974 1.0 H H14 4 0.3877 0.1068 0.9941 1.0 H H15 4 0.3960 0.0945 0.6036 1.0 H H16 4 0.4005 0.3534 0.2801 1.0 H H17 4 0.4150 0.2780 0.4720 1.0 H H18 4 0.4193 0.3672 0.7576 1.0 H H19 4 0.4590 0.1667 0.9831 1.0 H H20 4 0.4680 0.4491 0.2507 1.0 C C21 4 0.0180 0.0691 0.8609 1.0 C C22 4 0.0557 0.1543 0.0415 1.0 C C23 4 0.0670 0.3498 0.2745 1.0 C C24 4 0.0681 0.4923 0.2795 1.0 C C25 4 0.0846 0.2536 0.1781 1.0 C C26 4 0.1309 0.0385 0.0060 1.0 C C27 4 0.1571 0.3526 0.8931 1.0 C C28 4 0.1700 0.1236 0.1871 1.0 C C29 4 0.1897 0.4088 0.8611 1.0 C C30 4 0.2039 0.0659 0.1652 1.0 C C31 4 0.2259 0.3026 0.8774 1.0 C C32 4 0.2891 0.4141 0.8129 1.0 C C33 4 0.3162 0.3086 0.8189 1.0 C C34 4 0.3247 0.1283 0.7544 1.0 C C35 4 0.3521 0.3633 0.7913 1.0 C C36 4 0.3692 0.1430 0.9279 1.0 C C37 4 0.4447 0.1052 0.7281 1.0 C C38 4 0.4783 0.3733 0.3778 1.0 N N39 4 0.0064 0.2121 0.0510 1.0 N N40 4 0.0156 0.5515 0.8323 1.0 N N41 4 0.1249 0.4593 0.8872 1.0 O O42 4 0.0605 0.4890 0.1398 1.0 O O43 4 0.2114 0.2487 0.2981 1.0 O O44 4 0.4991 0.1988 0.6486 1.0 ]
[0.256,0.275,0.177,0.219,0.246,0.316,0.339,0.461,0.511,0.362,0.645,0.603,0.204,0.476,0.608,0.685,0.327,0.246,0.434,0.759,1.0,0.794,0.625,0.615,0.421,0.398,0.34,0.213,0.19,0.18,0.167,0.154,0.148,0.148,0.147,0.132,0.126,0.122,0.119,0.113]
COD
2241795
C12H16BrNO5
data_[H64C48Br4N4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.2872] _cell_length_b [10.7186] _cell_length_c [10.5830] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4620] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H16C12BrNO5] _chemical_formula_sum '[H64 C48 Br4 N4 O20]' _cell_volume [1322.0645] _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 0.0175 0.5076 0.8725 1.0 H H1 4 0.0508 0.6048 0.0948 1.0 H H2 4 0.0520 0.1410 0.9465 1.0 H H3 4 0.0830 0.2087 0.6320 1.0 H H4 4 0.0878 0.1921 0.2975 1.0 H H5 4 0.1060 0.0761 0.2159 1.0 H H6 4 0.1096 0.5403 0.4906 1.0 H H7 4 0.1350 0.7450 0.8850 1.0 H H8 4 0.1760 0.0170 0.6090 1.0 H H9 4 0.1876 0.0201 0.9144 1.0 H H10 4 0.2311 0.6839 0.2067 1.0 H H11 4 0.3209 0.2067 0.0830 1.0 H H12 4 0.3316 0.2121 0.9394 1.0 H H13 4 0.3814 0.6835 0.6807 1.0 H H14 4 0.4317 0.2380 0.5612 1.0 H H15 4 0.4469 0.1467 0.3711 1.0 C C16 4 0.0538 0.5390 0.1587 1.0 C C17 4 0.0558 0.1461 0.2151 1.0 C C18 4 0.0639 0.5974 0.2934 1.0 C C19 4 0.1096 0.5037 0.4068 1.0 C C20 4 0.2199 0.7355 0.2721 1.0 C C21 4 0.2702 0.5719 0.9060 1.0 C C22 4 0.2878 0.6554 0.8085 1.0 C C23 4 0.3299 0.0452 0.4217 1.0 C C24 4 0.3500 0.2459 0.5237 1.0 C C25 4 0.3691 0.6276 0.7420 1.0 C C26 4 0.4079 0.0711 0.3573 1.0 C C27 4 0.4285 0.5190 0.7692 1.0 Br Br28 4 0.4552 0.5128 0.3099 1.0 N N29 4 0.1428 0.7046 0.3262 1.0 O O30 4 0.0368 0.1024 0.8770 1.0 O O31 4 0.0504 0.2257 0.1044 1.0 O O32 4 0.1474 0.0426 0.6645 1.0 O O33 4 0.2029 0.5969 0.9744 1.0 O O34 4 0.2990 0.1250 0.5050 1.0 ]
[0.298,0.352,0.184,0.255,0.576,0.221,0.335,0.295,0.37,0.288,0.511,0.169,0.481,0.397,0.622,0.283,0.27,0.547,0.208,0.387,1.0,0.929,0.783,0.694,0.58,0.578,0.577,0.566,0.528,0.526,0.461,0.46,0.46,0.431,0.424,0.404,0.399,0.386,0.381,0.378]
COD
2233031
C39H26Fe2N12O7
data_[Fe4H52C78N24O14.0] 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 [P-1] _cell_length_a [9.6116] _cell_length_b [14.2025] _cell_length_c [15.1032] _cell_angle_alpha [98.1540] _cell_angle_beta [99.6450] _cell_angle_gamma [104.5580] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Fe2H26C39N12O7] _chemical_formula_sum '[Fe4 H52 C78 N24 O14.0]' _cell_volume [1930.4167] _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 0.3263 0.9659 0.2276 1.0 Fe Fe1 2 0.3849 0.4800 0.2349 1.0 H H2 2 0.0021 0.3424 0.7815 1.0 H H3 2 0.0062 0.0784 0.4956 0.277 H H4 2 0.0168 0.8413 0.8418 1.0 H H5 2 0.0198 0.1688 0.3190 0.322 H H6 2 0.0341 0.2630 0.4648 0.401 H H7 2 0.0379 0.3095 0.9579 1.0 H H8 2 0.0440 0.0053 0.5451 0.277 H H9 2 0.0530 0.3444 0.4336 0.401 H H10 2 0.0568 0.5324 0.4372 1.0 H H11 2 0.0770 0.3893 0.6544 1.0 H H12 2 0.0875 0.8849 0.6421 0.322 H H13 2 0.0953 0.8310 0.9892 1.0 H H14 2 0.1465 0.8538 0.3503 1.0 H H15 2 0.1493 0.6936 0.7324 1.0 H H16 2 0.1500 0.1673 0.6827 1.0 H H17 2 0.1543 0.0161 0.0586 1.0 H H18 2 0.1786 0.6021 0.1665 1.0 H H19 2 0.1832 0.2772 0.2522 1.0 H H20 2 0.2052 0.7954 0.4835 1.0 H H21 2 0.2117 0.1092 0.9531 1.0 H H22 2 0.2187 0.6496 0.8698 1.0 H H23 2 0.2248 0.2329 0.5645 1.0 H H24 2 0.2852 0.2362 0.8285 1.0 H H25 2 0.2866 0.6867 0.6232 1.0 H H26 2 0.3648 0.1006 0.5147 1.0 H H27 2 0.3681 0.8359 0.9439 1.0 H H28 2 0.4063 0.5708 0.8831 1.0 H H29 2 0.4065 0.3801 0.5892 1.0 H H30 2 0.4346 0.1487 0.9301 1.0 H H31 2 0.4495 0.8182 0.5510 1.0 C C32 2 0.0037 0.5941 0.3286 1.0 C C33 2 0.0153 0.7830 0.9510 1.0 C C34 2 0.0318 0.2118 0.1349 1.0 C C35 2 0.0448 0.6193 0.2510 1.0 C C36 2 0.0660 0.3025 0.0180 1.0 C C37 2 0.0787 0.5453 0.3816 1.0 C C38 2 0.1149 0.9220 0.1976 1.0 C C39 2 0.1537 0.2843 0.1922 1.0 C C40 2 0.1550 0.5880 0.2213 1.0 C C41 2 0.1788 0.3704 0.0731 1.0 C C42 2 0.1900 0.5159 0.3475 1.0 C C43 2 0.2297 0.6682 0.7421 1.0 C C44 2 0.2304 0.2231 0.6933 1.0 C C45 2 0.2445 0.8629 0.3773 1.0 C C46 2 0.2528 0.0450 0.0593 1.0 C C47 2 0.2668 0.6399 0.8222 1.0 C C48 2 0.2682 0.4607 0.0464 1.0 C C49 2 0.2724 0.2640 0.6242 1.0 C C50 2 0.2753 0.4547 0.3944 1.0 C C51 2 0.2796 0.8279 0.4571 1.0 C C52 2 0.2869 0.0965 0.9928 1.0 C C53 2 0.3042 0.0899 0.2975 1.0 C C54 2 0.3076 0.6604 0.6752 1.0 C C55 2 0.3091 0.2656 0.7798 1.0 C C56 2 0.3104 0.8371 0.1554 1.0 C C57 2 0.3818 0.5949 0.8302 1.0 C C58 2 0.3841 0.3510 0.6383 1.0 C C59 2 0.3941 0.0205 0.6703 1.0 C C60 2 0.3943 0.9406 0.8027 1.0 C C61 2 0.4161 0.1271 0.9835 1.0 C C62 2 0.4172 0.6137 0.6843 1.0 C C63 2 0.4203 0.3490 0.7960 1.0 C C64 2 0.4260 0.8416 0.4976 1.0 C C65 2 0.4628 0.1098 0.5417 1.0 C C66 2 0.4645 0.8710 0.9454 1.0 C C67 2 0.4896 0.5990 0.1128 1.0 C C68 2 0.4915 0.3953 0.3852 1.0 C C69 2 0.4977 0.0738 0.1234 1.0 C C70 2 0.4979 0.0747 0.6215 1.0 N N71 2 0.0150 0.1090 0.8213 1.0 N N72 2 0.2278 0.3621 0.1641 1.0 N N73 2 0.2297 0.5375 0.2693 1.0 N N74 2 0.2877 0.1607 0.3335 1.0 N N75 2 0.2975 0.7603 0.1187 1.0 N N76 2 0.3521 0.0345 0.1238 1.0 N N77 2 0.3557 0.9116 0.3380 1.0 N N78 2 0.3787 0.5174 0.1180 1.0 N N79 2 0.3856 0.4435 0.3520 1.0 N N80 2 0.4565 0.5859 0.7648 1.0 N N81 2 0.4612 0.3938 0.7251 1.0 N N82 2 0.4650 0.9945 0.7452 1.0 O O83 2 0.0047 0.8413 0.6309 0.322 O O84 2 0.0200 0.6983 0.5415 0.401 O O85 2 0.0225 0.9750 0.4849 0.277 O O86 2 0.2354 0.4777 0.9699 1.0 O O87 2 0.2532 0.4310 0.4665 1.0 O O88 2 0.2625 0.9099 0.7972 1.0 O O89 2 0.2636 0.0022 0.6410 1.0 O O90 2 0.4829 0.3720 0.9583 1.0 O O91 2 0.4844 0.6279 0.5433 1.0 ]
[0.328,0.265,0.23,0.231,0.155,0.253,0.263,0.273,0.459,0.542,0.295,0.682,0.217,0.378,0.332,0.546,0.364,0.209,0.37,0.415,1.0,0.912,0.557,0.536,0.515,0.462,0.397,0.388,0.313,0.301,0.298,0.292,0.284,0.282,0.242,0.238,0.228,0.221,0.22,0.218]
COD
2228655
C26H26Au2Cl2N2P2
data_[P8H104Au8C104N8Cl8] 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 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [10.6720] _cell_length_b [10.6720] _cell_length_c [23.4390] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [PH13AuC13NCl] _chemical_formula_sum '[P8 H104 Au8 C104 N8 Cl8]' _cell_volume [2669.5048] _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 [ P P0 8 0.1087 0.6997 0.3031 1.0 H H1 8 0.0114 0.1709 0.4724 1.0 H H2 8 0.0168 0.3183 0.9731 1.0 H H3 8 0.0184 0.3123 0.6951 1.0 H H4 8 0.0321 0.5804 0.0988 1.0 H H5 8 0.0377 0.1816 0.9957 1.0 H H6 8 0.0455 0.2313 0.5652 1.0 H H7 8 0.0658 0.6454 0.5782 1.0 H H8 8 0.0719 0.7669 0.7393 1.0 H H9 8 0.0871 0.2199 0.9351 1.0 H H10 8 0.1082 0.7052 0.9132 1.0 H H11 8 0.1450 0.2271 0.2411 1.0 H H12 8 0.1758 0.7116 0.6555 1.0 H H13 8 0.1994 0.7564 0.4130 1.0 Au Au14 8 0.0723 0.9005 0.3239 1.0 C C15 8 0.0009 0.7174 0.0411 1.0 C C16 8 0.0220 0.7542 0.9858 1.0 C C17 8 0.0234 0.6688 0.6112 1.0 C C18 8 0.0262 0.7437 0.7072 1.0 C C19 8 0.0279 0.3805 0.7755 1.0 C C20 8 0.0479 0.6049 0.0614 1.0 C C21 8 0.0680 0.3595 0.7197 1.0 C C22 8 0.0733 0.2483 0.9735 1.0 C C23 8 0.0888 0.7081 0.6571 1.0 C C24 8 0.0927 0.6797 0.9504 1.0 C C25 8 0.1029 0.2556 0.2089 1.0 C C26 8 0.1070 0.3372 0.1127 1.0 C C27 8 0.1693 0.2981 0.1618 1.0 N N28 8 0.1921 0.2864 0.9986 1.0 Cl Cl29 8 0.0464 0.1072 0.3487 1.0 ]
[0.269,0.339,0.57,0.48,0.54,0.296,0.296,0.335,0.409,0.351,0.13,0.363,0.124,0.746,0.281,0.363,0.47,0.189,0.475,0.589,1.0,0.749,0.578,0.565,0.562,0.484,0.47,0.421,0.409,0.397,0.392,0.391,0.39,0.388,0.362,0.36,0.357,0.346,0.324,0.319]
COD
2213598
O6TeY2
data_[Y8Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.2456] _cell_length_b [9.0361] _cell_length_c [9.9312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Y2TeO6] _chemical_formula_sum '[Y8 Te4 O24]' _cell_volume [470.7366] _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 [ Y Y0 4 0.0201 0.3961 0.0388 1.0 Y Y1 4 0.0364 0.2826 0.6359 1.0 Te Te2 4 0.0383 0.0051 0.1476 1.0 O O3 4 0.0869 0.6543 0.4713 1.0 O O4 4 0.1677 0.5518 0.2018 1.0 O O5 4 0.1842 0.8602 0.6784 1.0 O O6 4 0.1892 0.8600 0.2610 1.0 O O7 4 0.2317 0.3865 0.4303 1.0 O O8 4 0.2414 0.9147 0.0050 1.0 ]
[0.38,0.61,0.306,0.306,0.605,0.605,0.551,0.846,0.551,0.372,0.372,0.387,0.592,0.799,0.592,0.52,0.736,0.736,0.675,0.675,1.0,0.877,0.769,0.721,0.687,0.678,0.607,0.599,0.597,0.591,0.586,0.573,0.531,0.506,0.484,0.457,0.438,0.429,0.425,0.412]