Database
stringclasses
1 value
Material ID
stringlengths
7
7
Reduced Formula
stringlengths
0
28
CIF
stringlengths
765
50.8k
Condition Vector
stringlengths
195
248
COD
2217088
C18H22Cl2N4OPd
data_[H176Pd8C144N32Cl16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [15.4790] _cell_length_b [16.6020] _cell_length_c [15.9080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H22PdC18N4Cl2O] _chemical_formula_sum '[H176 Pd8 C144 N32 Cl16 O8]' _cell_volume [4088.0754] _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 0.0012 0.5992 0.7763 1.0 H H1 8 0.0047 0.0659 0.8688 1.0 H H2 8 0.0242 0.5945 0.4908 1.0 Pd Pd3 8 0.0396 0.6018 0.1162 1.0 H H4 8 0.0707 0.1900 0.1238 1.0 H H5 8 0.0776 0.6715 0.4672 1.0 H H6 8 0.0829 0.7038 0.8213 1.0 H H7 8 0.0966 0.2288 0.2852 1.0 H H8 8 0.0982 0.5248 0.9057 1.0 H H9 8 0.1048 0.2114 0.0338 1.0 H H10 8 0.1067 0.2491 0.8805 1.0 H H11 8 0.1254 0.5910 0.4895 1.0 H H12 8 0.1392 0.2414 0.6122 1.0 H H13 8 0.1407 0.0377 0.1299 1.0 H H14 8 0.1483 0.0419 0.6793 1.0 H H15 8 0.1655 0.7233 0.2248 1.0 H H16 8 0.1676 0.0626 0.5850 1.0 H H17 8 0.1874 0.2472 0.8209 1.0 H H18 8 0.1946 0.0470 0.9291 1.0 H H19 8 0.2023 0.0631 0.8323 1.0 H H20 8 0.2171 0.6164 0.3354 1.0 H H21 8 0.2297 0.6001 0.8943 1.0 H H22 8 0.2388 0.0764 0.6536 1.0 C C23 8 0.0305 0.6079 0.6495 1.0 C C24 8 0.0334 0.6288 0.7379 1.0 C C25 8 0.0762 0.6242 0.5019 1.0 C C26 8 0.0783 0.6488 0.5945 1.0 C C27 8 0.0820 0.6902 0.7646 1.0 C C28 8 0.1201 0.2071 0.0921 1.0 C C29 8 0.1290 0.7129 0.6223 1.0 C C30 8 0.1314 0.7339 0.7068 1.0 C C31 8 0.1341 0.2257 0.3332 1.0 C C32 8 0.1521 0.1392 0.3532 1.0 C C33 8 0.1895 0.7448 0.0658 1.0 C C34 8 0.1898 0.0687 0.1203 1.0 C C35 8 0.1916 0.1467 0.1020 1.0 C C36 8 0.1919 0.0424 0.6364 1.0 C C37 8 0.2107 0.0195 0.3740 1.0 C C38 8 0.2247 0.5418 0.1226 1.0 C C39 8 0.2290 0.0963 0.3505 1.0 C C40 8 0.2341 0.0543 0.8832 1.0 N N41 8 0.0881 0.0901 0.3776 1.0 N N42 8 0.1256 0.0176 0.3897 1.0 N N43 8 0.1715 0.6030 0.1115 1.0 N N44 8 0.2227 0.6678 0.0961 1.0 Cl Cl45 8 0.0292 0.6315 0.9753 1.0 Cl Cl46 8 0.0452 0.5785 0.2585 1.0 O O47 8 0.2206 0.7275 0.5029 1.0 ]
[0.307,0.269,0.255,0.521,0.238,0.359,0.134,0.47,0.38,0.54,0.228,0.46,0.153,0.432,0.418,0.255,0.225,0.346,0.106,0.597,1.0,0.951,0.861,0.792,0.69,0.533,0.499,0.474,0.453,0.45,0.395,0.382,0.372,0.367,0.366,0.366,0.35,0.349,0.308,0.301]
COD
2212108
C20H10Cl2O2
data_[H80C160Cl16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [16.0627] _cell_length_b [8.0482] _cell_length_c [24.0821] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [H5C10ClO] _chemical_formula_sum '[H80 C160 Cl16 O16]' _cell_volume [3113.2333] _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 4 0.0080 0.5529 0.9655 1.0 H H1 4 0.0168 0.3418 0.2233 1.0 H H2 4 0.0222 0.5959 0.8707 1.0 H H3 4 0.0359 0.7672 0.0272 1.0 H H4 4 0.0597 0.7270 0.3637 1.0 H H5 4 0.0621 0.3650 0.6139 1.0 H H6 4 0.0676 0.8500 0.8377 1.0 H H7 4 0.1152 0.6067 0.4851 1.0 H H8 4 0.1202 0.6260 0.6016 1.0 H H9 4 0.1268 0.6282 0.7204 1.0 H H10 4 0.1472 0.1324 0.6212 1.0 H H11 4 0.1551 0.1214 0.7401 1.0 H H12 4 0.1678 0.3305 0.8519 1.0 H H13 4 0.1707 0.2729 0.9862 1.0 H H14 4 0.1833 0.2429 0.3199 1.0 H H15 4 0.2009 0.1019 0.5065 1.0 H H16 4 0.2090 0.6621 0.1192 1.0 H H17 4 0.2124 0.8595 0.7275 1.0 H H18 4 0.2270 0.4377 0.3846 1.0 H H19 4 0.2369 0.3655 0.4775 1.0 C C20 4 0.0008 0.7823 0.2480 1.0 C C21 4 0.0173 0.0921 0.2356 1.0 C C22 4 0.0175 0.7506 0.7273 1.0 C C23 4 0.0257 0.6555 0.9523 1.0 C C24 4 0.0342 0.0481 0.7408 1.0 C C25 4 0.0346 0.6810 0.8954 1.0 C C26 4 0.0434 0.7840 0.9893 1.0 C C27 4 0.0619 0.8336 0.8757 1.0 C C28 4 0.0723 0.9381 0.9702 1.0 C C29 4 0.0804 0.0686 0.0729 1.0 C C30 4 0.0809 0.9635 0.9124 1.0 C C31 4 0.0888 0.7921 0.3335 1.0 C C32 4 0.0895 0.7699 0.2712 1.0 C C33 4 0.0956 0.0653 0.0103 1.0 C C34 4 0.1035 0.7330 0.7250 1.0 C C35 4 0.1091 0.0775 0.2361 1.0 C C36 4 0.1103 0.1176 0.8902 1.0 C C37 4 0.1165 0.9267 0.1075 1.0 C C38 4 0.1197 0.3767 0.6121 1.0 C C39 4 0.1206 0.0290 0.7373 1.0 C C40 4 0.1322 0.9354 0.3330 1.0 C C41 4 0.1332 0.7156 0.4703 1.0 C C42 4 0.1347 0.2344 0.0719 1.0 C C43 4 0.1353 0.2440 0.8696 1.0 C C44 4 0.1371 0.2115 0.0098 1.0 C C45 4 0.1450 0.9336 0.2700 1.0 C C46 4 0.1478 0.8485 0.4509 1.0 C C47 4 0.1545 0.5334 0.6046 1.0 C C48 4 0.1549 0.8719 0.7296 1.0 C C49 4 0.1619 0.0550 0.3740 1.0 C C50 4 0.1678 0.0118 0.4309 1.0 C C51 4 0.1707 0.2372 0.6168 1.0 C C52 4 0.1857 0.2144 0.3573 1.0 C C53 4 0.1965 0.1299 0.4692 1.0 C C54 4 0.2082 0.9113 0.1069 1.0 C C55 4 0.2127 0.3310 0.3960 1.0 C C56 4 0.2183 0.2878 0.4518 1.0 C C57 4 0.2234 0.2220 0.0955 1.0 C C58 4 0.2407 0.5521 0.6014 1.0 C C59 4 0.2431 0.7546 0.1150 1.0 Cl Cl60 4 0.0262 0.9050 0.5890 1.0 Cl Cl61 4 0.0856 0.4177 0.0959 1.0 Cl Cl62 4 0.1383 0.5852 0.2475 1.0 Cl Cl63 4 0.2490 0.4054 0.7522 1.0 O O64 4 0.0408 0.3421 0.7410 1.0 O O65 4 0.0724 0.8294 0.1329 1.0 O O66 4 0.1534 0.1757 0.2115 1.0 O O67 4 0.2354 0.8467 0.6035 1.0 ]
[0.329,0.329,0.246,0.502,0.502,0.591,0.591,0.221,0.221,0.649,0.137,0.137,0.294,0.294,0.377,0.653,0.653,0.377,0.504,0.426,1.0,0.967,0.8,0.215,0.214,0.172,0.172,0.17,0.168,0.138,0.131,0.125,0.116,0.115,0.115,0.113,0.113,0.112,0.086,0.085]
COD
2003041
C23H30O
data_[H120C92O4] loop_ _atom_type_symbol _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 [10.7890] _cell_length_b [14.8040] _cell_length_c [15.0243] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H30C23O] _chemical_formula_sum '[H120 C92 O4]' _cell_volume [2090.7360] _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 0.0422 0.0677 0.6057 1.0 H H1 4 0.0681 0.1704 0.5533 1.0 H H2 4 0.0727 0.7039 0.7025 1.0 H H3 4 0.0839 0.0480 0.9109 1.0 H H4 4 0.0900 0.6251 0.2112 1.0 H H5 4 0.1073 0.5381 0.4776 1.0 H H6 4 0.1092 0.7487 0.3901 1.0 H H7 4 0.1192 0.7355 0.4967 1.0 H H8 4 0.1291 0.1854 0.0049 1.0 H H9 4 0.1382 0.1218 0.7038 1.0 H H10 4 0.1570 0.6710 0.9677 1.0 H H11 4 0.1640 0.5360 0.3991 1.0 H H12 4 0.1670 0.5609 0.7065 1.0 H H13 4 0.1825 0.1086 0.6200 1.0 H H14 4 0.1956 0.6003 0.1740 1.0 H H15 4 0.2016 0.0486 0.3950 1.0 H H16 4 0.2016 0.2279 0.2901 1.0 H H17 4 0.2412 0.1493 0.4285 1.0 H H18 4 0.2453 0.6035 0.2908 1.0 H H19 4 0.2961 0.1432 0.9468 1.0 H H20 4 0.3255 0.0711 0.5049 1.0 H H21 4 0.3453 0.5120 0.5649 1.0 H H22 4 0.3725 0.0577 0.9354 1.0 H H23 4 0.4134 0.0312 0.3974 1.0 H H24 4 0.4312 0.6509 0.0730 1.0 H H25 4 0.4459 0.1152 0.0356 1.0 H H26 4 0.4460 0.6822 0.2658 1.0 H H27 4 0.4496 0.6355 0.9766 1.0 H H28 4 0.4592 0.1741 0.7284 1.0 H H29 4 0.4692 0.2145 0.4468 1.0 C C30 4 0.0544 0.1992 0.6051 1.0 C C31 4 0.0955 0.7226 0.9419 1.0 C C32 4 0.1037 0.1193 0.6315 1.0 C C33 4 0.1479 0.5008 0.4462 1.0 C C34 4 0.1532 0.2199 0.1414 1.0 C C35 4 0.1692 0.6988 0.7161 1.0 C C36 4 0.1767 0.1684 0.0757 1.0 C C37 4 0.1868 0.6324 0.2262 1.0 C C38 4 0.2180 0.1928 0.2431 1.0 C C39 4 0.2238 0.6142 0.7189 1.0 C C40 4 0.2499 0.7244 0.2323 1.0 C C41 4 0.2622 0.0919 0.1053 1.0 C C42 4 0.2786 0.0893 0.4345 1.0 C C43 4 0.2851 0.0383 0.0293 1.0 C C44 4 0.3049 0.1177 0.2786 1.0 C C45 4 0.3265 0.0674 0.2084 1.0 C C46 4 0.3564 0.0929 0.9825 1.0 C C47 4 0.3625 0.6041 0.7402 1.0 C C48 4 0.3791 0.0920 0.3912 1.0 C C49 4 0.3884 0.7351 0.2533 1.0 C C50 4 0.4239 0.5133 0.7444 1.0 C C51 4 0.4444 0.6806 0.7577 1.0 C C52 4 0.4965 0.6537 0.0470 1.0 O O53 4 0.4493 0.0038 0.7248 1.0 ]
[0.221,0.241,0.267,0.241,0.115,0.23,0.27,0.133,0.404,0.189,0.275,0.134,0.238,0.398,0.231,0.208,0.515,0.397,0.338,0.236,1.0,0.587,0.572,0.536,0.532,0.516,0.455,0.387,0.333,0.313,0.306,0.292,0.274,0.261,0.257,0.246,0.194,0.144,0.14,0.128]
COD
7209328
C12H8N10S2Zn
data_[Zn2H16C24S4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.3561] _cell_length_b [9.8609] _cell_length_c [11.2066] _cell_angle_alpha [86.6056] _cell_angle_beta [71.8330] _cell_angle_gamma [71.3906] _symmetry_Int_Tables_number [2] _chemical_formula_structural [ZnH8C12(SN5)2] _chemical_formula_sum '[Zn2 H16 C24 S4 N20]' _cell_volume [830.6732] _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 0.4247 0.2719 0.3109 1.0 H H1 2 0.0107 0.1885 0.5069 1.0 H H2 2 0.0577 0.6673 0.3200 1.0 H H3 2 0.0947 0.2583 0.8240 1.0 H H4 2 0.1845 0.3570 0.0452 1.0 H H5 2 0.2405 0.8057 0.9364 1.0 H H6 2 0.3708 0.8194 0.2304 1.0 H H7 2 0.3943 0.1564 0.9334 1.0 H H8 2 0.4427 0.7416 0.4565 1.0 C C9 2 0.0306 0.2442 0.6675 1.0 C C10 2 0.0689 0.1605 0.5670 1.0 C C11 2 0.1245 0.1979 0.7543 1.0 C C12 2 0.2263 0.4822 0.5385 1.0 C C13 2 0.2287 0.1216 0.2007 1.0 C C14 2 0.2810 0.3634 0.9784 1.0 C C15 2 0.2821 0.7066 0.9236 1.0 C C16 2 0.2857 0.9918 0.6438 1.0 C C17 2 0.3785 0.8286 0.5013 1.0 C C18 2 0.4038 0.2469 0.9130 1.0 C C19 2 0.4446 0.5008 0.8450 1.0 C C20 2 0.4546 0.7370 0.1861 1.0 S S21 2 0.1139 0.0579 0.1411 1.0 S S22 2 0.1503 0.5818 0.6650 1.0 N N23 2 0.1977 0.0318 0.5567 1.0 N N24 2 0.1985 0.6239 0.9939 1.0 N N25 2 0.2525 0.0741 0.7441 1.0 N N26 2 0.2572 0.9268 0.4650 1.0 N N27 2 0.2781 0.4117 0.4474 1.0 N N28 2 0.3044 0.4913 0.9430 1.0 N N29 2 0.3107 0.1685 0.2423 1.0 N N30 2 0.4044 0.8608 0.6079 1.0 N N31 2 0.4311 0.6129 0.2212 1.0 N N32 2 0.4317 0.6399 0.8324 1.0 ]
[0.271,0.28,0.318,0.26,0.313,0.301,0.282,0.275,0.233,0.443,0.31,0.143,0.278,0.582,0.201,0.242,0.381,0.31,0.61,0.433,1.0,0.895,0.667,0.628,0.504,0.446,0.436,0.423,0.388,0.372,0.367,0.348,0.328,0.323,0.303,0.302,0.289,0.271,0.269,0.236]
COD
2022414
C125H116K6O8Si6
data_[K12Si12H232C250O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [13.0810] _cell_length_b [14.9600] _cell_length_c [31.0170] _cell_angle_alpha [82.5200] _cell_angle_beta [87.2400] _cell_angle_gamma [69.5100] _symmetry_Int_Tables_number [2] _chemical_formula_structural [K6Si6H116C125O8] _chemical_formula_sum '[K12 Si12 H232 C250 O16]' _cell_volume [5637.3514] _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 [ K K0 2 0.2768 0.4219 0.8211 1.0 K K1 2 0.3500 0.8112 0.2762 1.0 K K2 2 0.3640 0.3059 0.7186 1.0 K K3 2 0.4513 0.7413 0.1119 1.0 K K4 2 0.4628 0.1105 0.8117 1.0 K K5 2 0.4730 0.4872 0.7218 1.0 Si Si6 2 0.1646 0.5605 0.7171 1.0 Si Si7 2 0.2425 0.9168 0.1626 1.0 Si Si8 2 0.2996 0.2273 0.9197 1.0 Si Si9 2 0.4226 0.6368 0.3706 1.0 Si Si10 2 0.4803 0.5273 0.8511 1.0 Si Si11 2 0.4973 0.9785 0.2898 1.0 H H12 2 0.0008 0.2528 0.2617 1.0 H H13 2 0.0029 0.2528 0.5618 0.5 H H14 2 0.0112 0.1007 0.6322 1.0 H H15 2 0.0132 0.2412 0.8269 1.0 H H16 2 0.0133 0.4096 0.0577 1.0 H H17 2 0.0141 0.3587 0.6081 1.0 H H18 2 0.0170 0.9151 0.1774 1.0 H H19 2 0.0318 0.4960 0.4467 0.5 H H20 2 0.0340 0.0912 0.4991 0.5 H H21 2 0.0405 0.7498 0.4620 0.5 H H22 2 0.0421 0.3375 0.8222 1.0 H H23 2 0.0455 0.5822 0.5788 0.5 H H24 2 0.0456 0.7926 0.3171 1.0 H H25 2 0.0467 0.2430 0.7490 1.0 H H26 2 0.0477 0.4608 0.3009 1.0 H H27 2 0.0627 0.5460 0.0468 1.0 H H28 2 0.0634 0.3039 0.9433 1.0 H H29 2 0.0649 0.4702 0.7877 1.0 H H30 2 0.0675 0.9294 0.5249 0.5 H H31 2 0.0764 0.0616 0.2929 1.0 H H32 2 0.0765 0.6810 0.6353 1.0 H H33 2 0.0803 0.4847 0.1639 1.0 H H34 2 0.0855 0.8228 0.8839 1.0 H H35 2 0.0857 0.9561 0.9463 1.0 H H36 2 0.0860 0.8228 0.5975 1.0 H H37 2 0.0864 0.0469 0.0013 1.0 H H38 2 0.0887 0.2542 0.1007 1.0 H H39 2 0.0906 0.9584 0.7140 1.0 H H40 2 0.0924 0.1178 0.1471 1.0 H H41 2 0.0965 0.9865 0.5209 0.5 H H42 2 0.1003 0.3251 0.7424 1.0 H H43 2 0.1028 0.2497 0.8580 1.0 H H44 2 0.1066 0.7541 0.8195 1.0 H H45 2 0.1075 0.8962 0.4219 1.0 H H46 2 0.1082 0.5451 0.3454 1.0 H H47 2 0.1110 0.1768 0.3767 1.0 H H48 2 0.1215 0.0298 0.7723 1.0 H H49 2 0.1274 0.3593 0.4533 0.5 H H50 2 0.1344 0.2598 0.5359 0.5 H H51 2 0.1421 0.6972 0.0467 1.0 H H52 2 0.1431 0.5136 0.5511 0.5 H H53 2 0.1455 0.2075 0.2134 1.0 H H54 2 0.1489 0.1140 0.4883 0.5 H H55 2 0.1516 0.2767 0.5236 0.5 H H56 2 0.1567 0.8446 0.0206 1.0 H H57 2 0.1622 0.5773 0.9177 1.0 H H58 2 0.1634 0.1805 0.6273 1.0 H H59 2 0.1686 0.2194 0.7306 1.0 H H60 2 0.1699 0.6402 0.1204 1.0 H H61 2 0.1700 0.6887 0.4702 0.5 H H62 2 0.1706 0.3827 0.4902 0.5 H H63 2 0.1758 0.1584 0.9915 1.0 H H64 2 0.1767 0.1401 0.4696 0.5 H H65 2 0.1816 0.2600 0.3224 1.0 H H66 2 0.1843 0.1556 0.8025 1.0 H H67 2 0.1875 0.9658 0.8832 1.0 H H68 2 0.1896 0.3231 0.1658 1.0 H H69 2 0.1898 0.9014 0.6235 1.0 H H70 2 0.1914 0.9389 0.0678 1.0 H H71 2 0.1926 0.3557 0.6023 1.0 H H72 2 0.1942 0.0099 0.3911 1.0 H H73 2 0.1984 0.0723 0.5777 1.0 H H74 2 0.2050 0.7342 0.1678 1.0 H H75 2 0.2142 0.0070 0.2426 1.0 H H76 2 0.2221 0.8293 0.5271 0.5 H H77 2 0.2246 0.6803 0.3197 1.0 H H78 2 0.2263 0.7699 0.9347 1.0 H H79 2 0.2299 0.5234 0.2572 1.0 H H80 2 0.2302 0.4164 0.0736 1.0 H H81 2 0.2331 0.6124 0.5754 0.5 H H82 2 0.2334 0.6404 0.5409 0.5 H H83 2 0.2346 0.2526 0.0546 1.0 H H84 2 0.2436 0.8165 0.5211 0.5 H H85 2 0.2471 0.5047 0.0078 1.0 H H86 2 0.2520 0.6533 0.4894 0.5 H H87 2 0.2540 0.4417 0.6462 1.0 H H88 2 0.2607 0.5201 0.5501 0.5 H H89 2 0.2614 0.5354 0.3933 1.0 H H90 2 0.2682 0.6315 0.8058 1.0 H H91 2 0.2688 0.3768 0.4035 1.0 H H92 2 0.2689 0.5488 0.5147 0.5 H H93 2 0.2728 0.2416 0.8243 1.0 H H94 2 0.2782 0.0764 0.8736 1.0 H H95 2 0.2835 0.6934 0.7251 1.0 H H96 2 0.2841 0.7867 0.4246 1.0 H H97 2 0.2854 0.6130 0.5277 0.5 H H98 2 0.2859 0.8842 0.8147 1.0 H H99 2 0.2866 0.1578 0.6830 1.0 H H100 2 0.2884 0.1731 0.4569 0.5 H H101 2 0.2908 0.4263 0.9109 1.0 H H102 2 0.2936 0.8349 0.6852 1.0 H H103 2 0.3111 0.3800 0.3032 1.0 H H104 2 0.3198 0.9615 0.7482 1.0 H H105 2 0.3209 0.5577 0.1946 1.0 H H106 2 0.3360 0.1801 0.2840 1.0 H H107 2 0.3429 0.4002 0.1314 1.0 H H108 2 0.3509 0.9285 0.3533 1.0 H H109 2 0.3534 0.3359 0.9853 1.0 H H110 2 0.3568 0.1044 0.4411 0.5 H H111 2 0.3623 0.2070 0.5640 1.0 H H112 2 0.3628 0.2831 0.4939 1.0 H H113 2 0.3632 0.1025 0.4242 0.5 H H114 2 0.3633 0.8433 0.9587 1.0 H H115 2 0.3641 0.9475 0.5798 1.0 H H116 2 0.3677 0.1032 0.2152 1.0 H H117 2 0.3683 0.9632 0.9996 1.0 H H118 2 0.3770 0.5819 0.0011 1.0 H H119 2 0.3863 0.8654 0.4915 0.5 H H120 2 0.3888 0.6500 0.9202 1.0 H H121 2 0.3892 0.1152 0.0583 1.0 H H122 2 0.3944 0.9795 0.1045 1.0 H H123 2 0.4002 0.7996 0.5007 0.5 H H124 2 0.4038 0.1785 0.1493 1.0 H H125 2 0.4053 0.7135 0.6129 1.0 H H126 2 0.4109 0.1069 0.4701 0.5 H H127 2 0.4117 0.5533 0.6229 1.0 H H128 2 0.4224 0.8172 0.8658 1.0 H H129 2 0.4300 0.0490 0.4828 0.5 H H130 2 0.4349 0.2519 0.4006 1.0 H H131 2 0.4360 0.6978 0.7808 1.0 H H132 2 0.4360 0.9952 0.4409 0.5 H H133 2 0.4368 0.7278 0.2068 1.0 H H134 2 0.4483 0.3983 0.4798 1.0 H H135 2 0.4526 0.9271 0.4681 0.5 H H136 2 0.4544 0.2379 0.6194 1.0 H H137 2 0.4622 0.5691 0.4645 1.0 H H138 2 0.4772 0.2703 0.2836 1.0 H H139 2 0.4857 0.9196 0.6363 1.0 H H140 2 0.4861 0.3590 0.8014 1.0 H H141 2 0.4881 0.0667 0.9535 1.0 H H142 2 0.4882 0.5674 0.0590 1.0 H H143 2 0.4958 0.3052 0.0339 1.0 C C144 2 0.0025 0.5013 0.6797 1.0 C C145 2 0.0070 0.7137 0.4667 0.5 C C146 2 0.0097 0.4484 0.9445 1.0 C C147 2 0.0162 0.3008 0.2421 1.0 C C148 2 0.0170 0.4461 0.4653 0.5 C C149 2 0.0221 0.5363 0.7871 1.0 C C150 2 0.0260 0.7000 0.4805 0.5 C C151 2 0.0301 0.9445 0.2010 1.0 C C152 2 0.0341 0.5489 0.3466 1.0 C C153 2 0.0345 0.9800 0.7348 1.0 C C154 2 0.0357 0.6157 0.5503 0.5 C C155 2 0.0379 0.3954 0.6254 1.0 C C156 2 0.0384 0.5295 0.9376 1.0 C C157 2 0.0492 0.6030 0.7571 1.0 C C158 2 0.0528 0.0229 0.7692 1.0 C C159 2 0.0610 0.8539 0.3689 1.0 C C160 2 0.0646 0.0314 0.2695 1.0 C C161 2 0.0650 0.4373 0.1840 1.0 C C162 2 0.0670 0.3495 0.4688 0.5 C C163 2 0.0717 0.2673 0.8286 1.0 C C164 2 0.0780 0.3058 0.5182 0.5 C C165 2 0.0814 0.3005 0.5106 0.5 C C166 2 0.0852 0.3586 0.9388 1.0 C C167 2 0.0870 0.5600 0.5335 0.5 C C168 2 0.0943 0.7914 0.3391 1.0 C C169 2 0.0996 0.3788 0.4911 0.5 C C170 2 0.1030 0.2736 0.2134 1.0 C C171 2 0.1055 0.0454 0.4976 0.5 C C172 2 0.1080 0.6330 0.5063 0.5 C C173 2 0.1097 0.6790 0.4858 0.5 C C174 2 0.1100 0.4988 0.6790 1.0 C C175 2 0.1146 0.2563 0.7506 1.0 C C176 2 0.1202 0.7119 0.6464 1.0 C C177 2 0.1240 0.6299 0.5276 0.5 C C178 2 0.1242 0.0540 0.9748 1.0 C C179 2 0.1254 0.9493 0.5129 0.5 C C180 2 0.1254 0.9990 0.9427 1.0 C C181 2 0.1259 0.7965 0.6238 1.0 C C182 2 0.1286 0.3420 0.1848 1.0 C C183 2 0.1314 0.8523 0.4009 1.0 C C184 2 0.1319 0.9532 0.2044 1.0 C C185 2 0.1425 0.5216 0.9240 1.0 C C186 2 0.1440 0.3926 0.6223 1.0 C C187 2 0.1464 0.9987 0.2395 1.0 C C188 2 0.1511 0.1973 0.1010 1.0 C C189 2 0.1518 0.7732 0.8782 1.0 C C190 2 0.1531 0.1158 0.1287 1.0 C C191 2 0.1581 0.7348 0.0660 1.0 C C192 2 0.1583 0.2273 0.7965 1.0 C C193 2 0.1641 0.7325 0.8401 1.0 C C194 2 0.1658 0.8222 0.0508 1.0 C C195 2 0.1688 0.9745 0.5102 0.5 C C196 2 0.1736 0.1438 0.3608 1.0 C C197 2 0.1736 0.7015 0.1096 1.0 C C198 2 0.1774 0.6715 0.6850 1.0 C C199 2 0.1780 0.1202 0.9690 1.0 C C200 2 0.1805 0.4438 0.6487 1.0 C C201 2 0.1840 0.0057 0.9051 1.0 C C202 2 0.1867 0.8783 0.0791 1.0 C C203 2 0.1884 0.8426 0.6388 1.0 C C204 2 0.1903 0.0744 0.4800 0.5 C C205 2 0.1924 0.3475 0.9268 1.0 C C206 2 0.1946 0.7579 0.1379 1.0 C C207 2 0.1999 0.0502 0.4908 0.5 C C208 2 0.2011 0.8484 0.1236 1.0 C C209 2 0.2020 0.7242 0.3407 1.0 C C210 2 0.2158 0.1924 0.3290 1.0 C C211 2 0.2185 0.4313 0.9194 1.0 C C212 2 0.2238 0.0450 0.3694 1.0 C C213 2 0.2260 0.6170 0.5134 0.5 C C214 2 0.2292 0.1265 0.6291 1.0 C C215 2 0.2300 0.8822 0.5106 0.5 C C216 2 0.2351 0.1314 0.9307 1.0 C C217 2 0.2351 0.7423 0.9083 1.0 C C218 2 0.2353 0.5905 0.5468 0.5 C C219 2 0.2365 0.7869 0.4024 1.0 C C220 2 0.2376 0.1972 0.0741 1.0 C C221 2 0.2379 0.0719 0.8996 1.0 C C222 2 0.2424 0.7191 0.6991 1.0 C C223 2 0.2425 0.0317 0.1298 1.0 C C224 2 0.2434 0.8811 0.5138 0.5 C C225 2 0.2480 0.8043 0.6755 1.0 C C226 2 0.2502 0.0643 0.5996 1.0 C C227 2 0.2608 0.6600 0.8320 1.0 C C228 2 0.2754 0.7207 0.3722 1.0 C C229 2 0.2832 0.4469 0.0705 1.0 C C230 2 0.2927 0.4995 0.0316 1.0 C C231 2 0.2949 0.0073 0.4778 0.5 C C232 2 0.2987 0.4790 0.2500 1.0 C C233 2 0.3034 0.1128 0.6625 1.0 C C234 2 0.3057 0.0325 0.4751 0.5 C C235 2 0.3084 0.1443 0.3061 1.0 C C236 2 0.3148 0.9112 0.4931 0.5 C C237 2 0.3175 0.9961 0.3466 1.0 C C238 2 0.3276 0.1160 0.0761 1.0 C C239 2 0.3300 0.4853 0.3917 1.0 C C240 2 0.3303 0.0350 0.1035 1.0 C C241 2 0.3317 0.6705 0.8994 1.0 C C242 2 0.3341 0.3906 0.3980 1.0 C C243 2 0.3454 0.1104 0.4548 0.5 C C244 2 0.3462 0.3936 0.2769 1.0 C C245 2 0.3467 0.9896 0.6016 1.0 C C246 2 0.3486 0.6273 0.8614 1.0 C C247 2 0.3492 0.8634 0.4982 0.5 C C248 2 0.3498 0.4381 0.1051 1.0 C C249 2 0.3530 0.4984 0.2124 1.0 C C250 2 0.3564 0.8876 0.8086 1.0 C C251 2 0.3624 0.0450 0.3144 1.0 C C252 2 0.3699 0.5451 0.0277 1.0 C C253 2 0.3769 0.9337 0.7689 1.0 C C254 2 0.3803 0.9392 0.4788 0.5 C C255 2 0.3879 0.0422 0.4589 0.5 C C256 2 0.3981 0.2977 0.5167 1.0 C C257 2 0.3988 0.2521 0.5580 1.0 C C258 2 0.4004 0.0357 0.6665 1.0 C C259 2 0.4050 0.2046 0.9634 1.0 C C260 2 0.4096 0.2746 0.9882 1.0 C C261 2 0.4202 0.9740 0.6350 1.0 C C262 2 0.4219 0.8313 0.9781 1.0 C C263 2 0.4232 0.5093 0.3829 1.0 C C264 2 0.4249 0.9022 0.0024 1.0 C C265 2 0.4277 0.4839 0.1024 1.0 C C266 2 0.4322 0.3167 0.3963 1.0 C C267 2 0.4356 0.5365 0.0623 1.0 C C268 2 0.4372 0.8475 0.8386 1.0 C C269 2 0.4392 0.1044 0.2094 1.0 C C270 2 0.4447 0.3287 0.2653 1.0 C C271 2 0.4494 0.3656 0.5083 1.0 C C272 2 0.4513 0.4353 0.1997 1.0 C C273 2 0.4526 0.2716 0.5911 1.0 C C274 2 0.4602 0.1495 0.1702 1.0 C C275 2 0.4734 0.6627 0.6116 1.0 C C276 2 0.4775 0.5667 0.6179 1.0 C C277 2 0.4791 0.9400 0.7588 1.0 C C278 2 0.4894 0.1164 0.9695 1.0 C C279 2 0.4951 0.2565 0.0173 1.0 C C280 2 0.4959 0.6602 0.4161 1.0 C C281 2 0.4969 0.3481 0.2270 1.0 C C282 2 0.4979 0.6148 0.4584 1.0 O O283 2 0.2498 0.2576 0.7986 1.0 O O284 2 0.2754 0.4909 0.7394 1.0 O O285 2 0.3552 0.2268 0.8727 1.0 O O286 2 0.3591 0.8530 0.1825 1.0 O O287 2 0.4613 0.4296 0.8471 1.0 O O288 2 0.4741 0.6538 0.3245 1.0 O O289 2 0.4922 0.1217 0.7252 1.0 O O290 2 0.4928 0.6821 0.2162 1.0 ]
[0.233,0.223,0.319,0.239,0.205,0.211,0.288,0.296,0.273,0.226,0.219,0.203,0.08,0.327,0.238,0.264,0.29,0.231,0.197,0.089,1.0,0.988,0.753,0.741,0.68,0.677,0.663,0.635,0.592,0.587,0.584,0.571,0.566,0.563,0.545,0.544,0.532,0.521,0.504,0.502]
COD
2209819
C20H26O5
data_[H52C40O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [10.3360] _cell_length_b [7.4770] _cell_length_c [11.7600] _cell_angle_alpha [90.0000] _cell_angle_beta [101.6100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [H26(C4O)5] _chemical_formula_sum '[H52 C40 O10]' _cell_volume [890.2448] _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 0.0006 0.0434 0.6039 1.0 H H1 2 0.0644 0.2379 0.4715 1.0 H H2 2 0.1020 0.8799 0.3682 1.0 H H3 2 0.1297 0.7670 0.7893 1.0 H H4 2 0.1366 0.1477 0.1626 1.0 H H5 2 0.1407 0.3529 0.5750 1.0 H H6 2 0.1497 0.7570 0.4766 1.0 H H7 2 0.1701 0.6963 0.3538 1.0 H H8 2 0.1815 0.9504 0.1473 1.0 H H9 2 0.1851 0.1558 0.5581 1.0 H H10 2 0.2254 0.4755 0.2035 1.0 H H11 2 0.2394 0.0558 0.2615 1.0 H H12 2 0.3117 0.4000 0.3832 1.0 H H13 2 0.3183 0.5830 0.1385 1.0 H H14 2 0.3349 0.1929 0.3819 1.0 H H15 2 0.3693 0.7257 0.7398 1.0 H H16 2 0.3861 0.6848 0.6129 1.0 H H17 2 0.4068 0.8828 0.1237 1.0 H H18 2 0.4089 0.4229 0.7231 1.0 H H19 2 0.4193 0.0308 0.7419 1.0 H H20 2 0.4262 0.0248 0.6100 1.0 H H21 2 0.4352 0.3153 0.4648 1.0 H H22 2 0.4405 0.3498 0.1184 1.0 H H23 2 0.4566 0.6068 0.2995 1.0 H H24 2 0.4602 0.9633 0.3203 1.0 H H25 2 0.4987 0.0338 0.0919 1.0 C C26 2 0.0190 0.1684 0.6266 1.0 C C27 2 0.0898 0.1617 0.7529 1.0 C C28 2 0.1106 0.2348 0.5509 1.0 C C29 2 0.1124 0.7584 0.3949 1.0 C C30 2 0.1241 0.3261 0.8177 1.0 C C31 2 0.1290 0.0051 0.8046 1.0 C C32 2 0.1746 0.4487 0.0286 1.0 C C33 2 0.2034 0.3170 0.9413 1.0 C C34 2 0.2094 0.0657 0.1790 1.0 C C35 2 0.2181 0.9836 0.9211 1.0 C C36 2 0.2666 0.1482 0.9923 1.0 C C37 2 0.2729 0.4698 0.1404 1.0 C C38 2 0.3223 0.1346 0.1240 1.0 C C39 2 0.3763 0.3211 0.1668 1.0 C C40 2 0.3774 0.3076 0.3901 1.0 C C41 2 0.4323 0.6895 0.6933 1.0 C C42 2 0.4397 0.0027 0.1434 1.0 C C43 2 0.4577 0.3313 0.2948 1.0 C C44 2 0.4767 0.0156 0.6878 1.0 C C45 2 0.4829 0.5047 0.7306 1.0 O O46 2 0.0676 0.5220 0.0125 1.0 O O47 2 0.0967 0.8505 0.7483 1.0 O O48 2 0.1001 0.4757 0.7753 1.0 O O49 2 0.2474 0.8336 0.9535 1.0 O O50 2 0.3388 0.2711 0.9341 1.0 ]
[0.455,0.536,0.625,0.222,0.196,0.41,0.941,0.371,0.4,0.398,0.87,0.41,0.532,0.237,0.351,0.698,0.448,0.337,0.604,0.715,1.0,0.216,0.165,0.158,0.153,0.145,0.141,0.138,0.13,0.129,0.126,0.124,0.123,0.122,0.113,0.113,0.107,0.106,0.106,0.101]
COD
2243626
C49H50N4Ni
data_[Ni2H100C98N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [11.2735] _cell_length_b [14.1802] _cell_length_c [14.6880] _cell_angle_alpha [67.1620] _cell_angle_beta [68.8810] _cell_angle_gamma [80.6650] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NiH50C49N4] _chemical_formula_sum '[Ni2 H100 C98 N8]' _cell_volume [2017.9319] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.2853 0.9909 0.9667 1.0 H H1 2 0.0013 0.9340 0.3364 1.0 H H2 2 0.0019 0.1263 0.1445 1.0 H H3 2 0.0022 0.8004 0.5357 1.0 H H4 2 0.0148 0.8880 0.6359 1.0 H H5 2 0.0230 0.3791 0.1237 0.779 H H6 2 0.0378 0.7662 0.9301 1.0 H H7 2 0.0588 0.3290 0.1808 0.221 H H8 2 0.0659 0.3796 0.0608 0.221 H H9 2 0.0762 0.6202 0.1524 1.0 H H10 2 0.0772 0.1664 0.0215 1.0 H H11 2 0.0797 0.5036 0.5987 1.0 H H12 2 0.1091 0.4740 0.0384 0.779 H H13 2 0.1138 0.4406 0.8405 1.0 H H14 2 0.1167 0.4784 0.4945 1.0 H H15 2 0.1172 0.2418 0.5529 1.0 H H16 2 0.1256 0.4267 0.2119 0.779 H H17 2 0.1268 0.6713 0.3974 1.0 H H18 2 0.1275 0.6835 0.7285 1.0 H H19 2 0.1430 0.4981 0.1033 0.221 H H20 2 0.1455 0.1021 0.7620 1.0 H H21 2 0.1561 0.3599 0.0433 0.779 H H22 2 0.1715 0.2964 0.0938 0.221 H H23 2 0.1865 0.7462 0.1502 1.0 H H24 2 0.1931 0.3207 0.2009 0.779 H H25 2 0.1983 0.4284 0.5720 1.0 H H26 2 0.2168 0.3368 0.2296 0.221 H H27 2 0.2169 0.3153 0.4503 1.0 H H28 2 0.2172 0.4417 0.7316 1.0 H H29 2 0.2272 0.7088 0.6128 1.0 H H30 2 0.2362 0.3654 0.8394 1.0 H H31 2 0.2472 0.8891 0.5663 1.0 H H32 2 0.2481 0.4363 0.2965 0.221 H H33 2 0.2558 0.2294 0.7577 1.0 H H34 2 0.2581 0.8114 0.3076 1.0 H H35 2 0.2588 0.4616 0.0202 0.221 H H36 2 0.2652 0.6284 0.7106 1.0 H H37 2 0.2663 0.2147 0.5270 1.0 H H38 2 0.2790 0.4654 0.2819 0.779 H H39 2 0.2842 0.5301 0.1871 0.221 H H40 2 0.2842 0.5221 0.0644 0.779 H H41 2 0.3105 0.0240 0.5892 1.0 H H42 2 0.3135 0.6922 0.8288 1.0 H H43 2 0.3436 0.4231 0.0355 0.779 H H44 2 0.3487 0.3636 0.1376 0.221 H H45 2 0.3512 0.5642 0.1888 0.779 H H46 2 0.3643 0.0513 0.2909 1.0 H H47 2 0.3768 0.5201 0.5484 1.0 H H48 2 0.3770 0.1425 0.3891 1.0 H H49 2 0.3817 0.1881 0.1323 1.0 H H50 2 0.3853 0.8259 0.8492 1.0 H H51 2 0.4050 0.3592 0.1907 0.779 H H52 2 0.4148 0.5503 0.2840 0.221 H H53 2 0.4213 0.7366 0.1773 1.0 H H54 2 0.4385 0.4668 0.7764 0.221 H H55 2 0.4422 0.5070 0.3255 0.779 H H56 2 0.4539 0.5023 0.7792 0.779 H H57 2 0.4606 0.3680 0.2470 0.221 H H58 2 0.4716 0.7101 0.0199 1.0 H H59 2 0.4755 0.3979 0.3124 0.779 H H60 2 0.4811 0.4562 0.0990 0.779 H H61 2 0.4881 0.1192 0.5757 1.0 H H62 2 0.4907 0.3408 0.5428 1.0 H H63 2 0.4913 0.4504 0.3351 0.221 H H64 2 0.4955 0.4651 0.1408 0.221 C C65 2 0.0062 0.8360 0.9248 1.0 C C66 2 0.0307 0.6768 0.1696 1.0 C C67 2 0.0324 0.8371 0.1915 1.0 C C68 2 0.0655 0.1188 0.3679 1.0 C C69 2 0.0715 0.9533 0.2735 1.0 C C70 2 0.0732 0.1712 0.4276 1.0 C C71 2 0.0946 0.8872 0.9404 1.0 C C72 2 0.0965 0.7522 0.1678 1.0 C C73 2 0.0995 0.9181 0.1907 1.0 C C74 2 0.0997 0.1583 0.7800 1.0 C C75 2 0.1014 0.3173 0.8037 1.0 C C76 2 0.1105 0.4024 0.0849 0.779 C C77 2 0.1160 0.3530 0.1080 0.221 C C78 2 0.1504 0.4896 0.5423 1.0 C C79 2 0.1657 0.2342 0.7775 1.0 C C80 2 0.1658 0.0223 0.2468 1.0 C C81 2 0.1735 0.3984 0.8038 1.0 C C82 2 0.1741 0.0759 0.3133 1.0 C C83 2 0.1775 0.3934 0.1616 0.779 C C84 2 0.1890 0.1833 0.4353 1.0 C C85 2 0.1980 0.4387 0.0920 0.221 C C86 2 0.1981 0.2441 0.4967 1.0 C C87 2 0.2044 0.6683 0.4102 1.0 C C88 2 0.2177 0.6921 0.6863 1.0 C C89 2 0.2374 0.5802 0.4830 1.0 C C90 2 0.2471 0.0289 0.1464 1.0 C C91 2 0.2680 0.3942 0.1720 0.221 C C92 2 0.2690 0.7779 0.6972 1.0 C C93 2 0.2721 0.8763 0.6254 1.0 C C94 2 0.2832 0.7518 0.3561 1.0 C C95 2 0.2898 0.0833 0.3242 1.0 C C96 2 0.2971 0.1371 0.3836 1.0 C C97 2 0.3022 0.4570 0.2220 0.221 C C98 2 0.3029 0.4479 0.0944 0.779 C C99 2 0.3112 0.9565 0.6385 1.0 C C100 2 0.3125 0.7599 0.7802 1.0 C C101 2 0.3464 0.0970 0.0665 1.0 C C102 2 0.3516 0.9396 0.7234 1.0 C C103 2 0.3523 0.5792 0.4990 1.0 C C104 2 0.3545 0.8397 0.7929 1.0 C C105 2 0.3611 0.4900 0.2266 0.779 C C106 2 0.3968 0.4332 0.1514 0.779 C C107 2 0.3986 0.7499 0.3716 1.0 C C108 2 0.3987 0.0261 0.7318 1.0 C C109 2 0.4025 0.1760 0.0690 1.0 C C110 2 0.4316 0.6622 0.4446 1.0 C C111 2 0.4422 0.4420 0.2150 0.221 C C112 2 0.4606 0.1423 0.8838 1.0 C C113 2 0.4656 0.4715 0.2757 0.779 C C114 2 0.4668 0.1153 0.7970 1.0 C C115 2 0.4717 0.1057 0.6477 1.0 C C116 2 0.4807 0.7788 0.1153 1.0 C C117 2 0.4810 0.4990 0.2690 0.221 C C118 2 0.4838 0.8383 0.3115 1.0 C C119 2 0.4889 0.2366 0.9783 1.0 N N120 2 0.1683 0.9238 0.9520 1.0 N N121 2 0.2058 0.9655 0.1116 1.0 N N122 2 0.3793 0.0808 0.9746 1.0 N N123 2 0.3924 0.0331 0.8243 1.0 ]
[0.205,0.254,0.265,0.268,0.314,0.312,0.335,0.293,0.299,0.264,0.244,0.32,0.33,0.216,0.356,0.468,0.363,0.172,0.223,0.219,1.0,0.747,0.505,0.407,0.337,0.312,0.266,0.266,0.26,0.232,0.209,0.208,0.189,0.184,0.183,0.177,0.176,0.164,0.164,0.161]
COD
2222587
C14H10CdN12S2
data_[Cd4H40C56S8N48] 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 [C2/c] _cell_length_a [25.8180] _cell_length_b [7.4077] _cell_length_c [11.0276] _cell_angle_alpha [90.0000] _cell_angle_beta [113.8430] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CdH10C14(SN6)2] _chemical_formula_sum '[Cd4 H40 C56 S8 N48]' _cell_volume [1929.0569] _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 0.3997 0.2500 1.0 H H1 8 0.0364 0.1560 0.0162 1.0 H H2 8 0.1192 0.1543 0.3973 1.0 H H3 8 0.1586 0.3629 0.0226 1.0 H H4 8 0.2026 0.1177 0.6563 1.0 H H5 8 0.2029 0.4949 0.4084 1.0 C C6 8 0.0627 0.3705 0.5829 1.0 C C7 8 0.0651 0.1374 0.0998 1.0 C C8 8 0.1088 0.1386 0.3068 1.0 C C9 8 0.1964 0.3956 0.0671 1.0 C C10 8 0.1974 0.0013 0.8161 1.0 C C11 8 0.2230 0.4826 0.9984 1.0 C C12 8 0.2231 0.0921 0.7456 1.0 S S13 8 0.0724 0.3408 0.7378 1.0 N N14 8 0.0555 0.3887 0.4741 1.0 N N15 8 0.0602 0.1881 0.2135 1.0 N N16 8 0.1131 0.0606 0.1176 1.0 N N17 8 0.1410 0.0623 0.2522 1.0 N N18 8 0.2230 0.3567 0.1954 1.0 N N19 8 0.2230 0.0358 0.4429 1.0 ]
[0.578,0.336,0.167,0.369,0.423,0.889,0.448,0.883,0.512,0.604,0.395,0.931,0.774,0.452,0.506,0.574,0.797,0.797,0.654,0.369,1.0,0.513,0.51,0.482,0.454,0.35,0.344,0.277,0.256,0.241,0.225,0.191,0.191,0.184,0.183,0.179,0.166,0.164,0.156,0.155]
COD
2205070
C64H64Co2N12O14
data_[Co4H128C128N24O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [17.6227] _cell_length_b [11.3661] _cell_length_c [17.1939] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoH32C32N6O7] _chemical_formula_sum '[Co4 H128 C128 N24 O28]' _cell_volume [3236.0392] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.4320 0.5304 0.3780 1.0 H H1 4 0.0217 0.1267 0.1840 1.0 H H2 4 0.0241 0.5923 0.2533 1.0 H H3 4 0.0326 0.5020 0.7242 1.0 H H4 4 0.0359 0.2384 0.3451 1.0 H H5 4 0.0591 0.5759 0.0766 1.0 H H6 4 0.0750 0.2089 0.7812 1.0 H H7 4 0.1159 0.1928 0.0990 1.0 H H8 4 0.1185 0.1812 0.5585 1.0 H H9 4 0.1264 0.5764 0.4387 1.0 H H10 4 0.1317 0.2471 0.8721 1.0 H H11 4 0.1425 0.2031 0.0191 1.0 H H12 4 0.1633 0.5454 0.2025 1.0 H H13 4 0.1862 0.7049 0.8181 1.0 H H14 4 0.1976 0.1139 0.3784 1.0 H H15 4 0.2078 0.1877 0.7227 1.0 H H16 4 0.2150 0.6829 0.3149 1.0 H H17 4 0.2172 0.1725 0.2194 1.0 H H18 4 0.2223 0.5855 0.6894 1.0 H H19 4 0.2236 0.6304 0.9638 1.0 H H20 4 0.2540 0.5438 0.4312 1.0 H H21 4 0.2948 0.2447 0.7378 1.0 H H22 4 0.3281 0.6001 0.0902 1.0 H H23 4 0.3309 0.5603 0.9020 1.0 H H24 4 0.3319 0.2079 0.6418 1.0 H H25 4 0.3368 0.7377 0.4058 1.0 H H26 4 0.3495 0.5441 0.6811 1.0 H H27 4 0.3603 0.1798 0.9445 1.0 H H28 4 0.3629 0.1176 0.4481 1.0 H H29 4 0.4610 0.0589 0.6464 1.0 H H30 4 0.4626 0.2382 0.1428 1.0 H H31 4 0.4968 0.6230 0.1957 1.0 H H32 4 0.4983 0.1742 0.8070 1.0 C C33 4 0.0255 0.0816 0.2338 1.0 C C34 4 0.0662 0.6229 0.9312 1.0 C C35 4 0.0820 0.2340 0.3260 1.0 C C36 4 0.0830 0.6081 0.5681 1.0 C C37 4 0.1138 0.5805 0.0795 1.0 C C38 4 0.1322 0.6053 0.0091 1.0 C C39 4 0.1444 0.2410 0.0708 1.0 C C40 4 0.1618 0.0708 0.3334 1.0 C C41 4 0.1627 0.5839 0.5639 1.0 C C42 4 0.1720 0.5710 0.4880 1.0 C C43 4 0.1755 0.5627 0.1540 1.0 C C44 4 0.2115 0.6130 0.0123 1.0 C C45 4 0.2287 0.5754 0.6372 1.0 C C46 4 0.2368 0.2482 0.2068 1.0 C C47 4 0.2473 0.5505 0.4836 1.0 C C48 4 0.2553 0.5700 0.1578 1.0 C C49 4 0.2734 0.5951 0.0873 1.0 C C50 4 0.2831 0.2219 0.5971 1.0 C C51 4 0.3041 0.5518 0.6318 1.0 C C52 4 0.3140 0.5395 0.5562 1.0 C C53 4 0.3216 0.5499 0.2394 1.0 C C54 4 0.3749 0.5995 0.8931 1.0 C C55 4 0.3787 0.7203 0.8949 1.0 C C56 4 0.3900 0.2204 0.9160 1.0 C C57 4 0.3910 0.1582 0.4181 1.0 C C58 4 0.3962 0.5157 0.5509 1.0 C C59 4 0.4328 0.0952 0.3768 1.0 C C60 4 0.4352 0.5352 0.8782 1.0 C C61 4 0.4700 0.2173 0.8357 1.0 C C62 4 0.4736 0.1613 0.3339 1.0 C C63 4 0.4948 0.7201 0.8671 1.0 C C64 4 0.4962 0.5985 0.8646 1.0 N N65 4 0.0137 0.6357 0.8719 1.0 N N66 4 0.0206 0.6253 0.5699 1.0 N N67 4 0.0881 0.1194 0.2967 1.0 N N68 4 0.2234 0.2451 0.6211 1.0 N N69 4 0.4290 0.1566 0.8754 1.0 N N70 4 0.4378 0.7180 0.3824 1.0 O O71 4 0.1730 0.7200 0.3202 1.0 O O72 4 0.1870 0.5154 0.8173 1.0 O O73 4 0.2909 0.2142 0.5336 1.0 O O74 4 0.3040 0.5428 0.3044 1.0 O O75 4 0.3935 0.5408 0.2415 1.0 O O76 4 0.4060 0.5364 0.4838 1.0 O O77 4 0.4497 0.0222 0.1147 1.0 ]
[0.202,0.287,0.254,0.287,0.296,0.238,0.449,0.306,0.37,0.21,0.402,0.211,0.259,0.494,0.509,0.21,0.354,0.199,0.421,0.377,1.0,0.903,0.798,0.672,0.607,0.591,0.541,0.495,0.465,0.399,0.37,0.29,0.282,0.229,0.216,0.203,0.195,0.193,0.191,0.191]
COD
2216787
C15H13NO4S
data_[H52C60S4N4O16] loop_ _atom_type_symbol _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 [Pca2_1] _cell_length_a [17.6356] _cell_length_b [8.4593] _cell_length_c [9.3809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [H13C15SNO4] _chemical_formula_sum '[H52 C60 S4 N4 O16]' _cell_volume [1399.4880] _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 [ H H0 4 0.0433 0.7845 0.9674 1.0 H H1 4 0.0490 0.3991 0.9601 1.0 H H2 4 0.0682 0.1540 0.7750 1.0 H H3 4 0.0919 0.0112 0.3363 1.0 H H4 4 0.0936 0.5254 0.3123 1.0 H H5 4 0.1706 0.8249 0.9268 1.0 H H6 4 0.1783 0.6864 0.6477 1.0 H H7 4 0.1918 0.6954 0.4827 1.0 H H8 4 0.1985 0.8485 0.5760 1.0 H H9 4 0.2134 0.3016 0.9769 1.0 H H10 4 0.2186 0.1858 0.6621 1.0 H H11 4 0.2206 0.5704 0.2715 1.0 H H12 4 0.2219 0.0459 0.3375 1.0 C C13 4 0.0045 0.8717 0.6188 1.0 C C14 4 0.0535 0.2846 0.9467 1.0 C C15 4 0.0560 0.6531 0.1450 1.0 C C16 4 0.0768 0.1352 0.1529 1.0 C C17 4 0.0791 0.7415 0.0291 1.0 C C18 4 0.1089 0.5871 0.2355 1.0 C C19 4 0.1119 0.2216 0.0482 1.0 C C20 4 0.1162 0.0680 0.2648 1.0 C C21 4 0.1553 0.7658 0.0053 1.0 C C22 4 0.1849 0.6140 0.2101 1.0 C C23 4 0.1892 0.2436 0.0477 1.0 C C24 4 0.1931 0.0897 0.2644 1.0 C C25 4 0.2072 0.7365 0.5736 1.0 C C26 4 0.2093 0.7035 0.0963 1.0 C C27 4 0.2289 0.1746 0.1587 1.0 S S28 4 0.0410 0.3772 0.6767 1.0 N N29 4 0.0681 0.2530 0.8006 1.0 O O30 4 0.0169 0.7917 0.4956 1.0 O O31 4 0.0495 0.5308 0.7340 1.0 O O32 4 0.0555 0.9378 0.6801 1.0 O O33 4 0.0819 0.3302 0.5519 1.0 ]
[0.111,0.111,0.238,0.247,0.238,0.247,0.233,0.478,0.478,0.21,0.442,0.739,0.739,0.485,0.442,0.294,0.321,0.294,0.321,0.485,1.0,0.948,0.638,0.597,0.577,0.575,0.538,0.435,0.428,0.322,0.166,0.141,0.14,0.125,0.124,0.12,0.11,0.109,0.106,0.104]
COD
2240510
C11H9NRu
data_[H18Ru2C22N2] 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 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.2023] _cell_length_b [8.6802] _cell_length_c [7.2922] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [H9RuC11N] _chemical_formula_sum '[H18 Ru2 C22 N2]' _cell_volume [437.1225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0935 0.6053 0.4290 1.0 H H1 4 0.1832 0.0149 0.1089 1.0 H H2 4 0.2679 0.5130 0.7618 1.0 H H3 4 0.3591 0.1045 0.4420 1.0 Ru Ru4 2 0.0047 0.2500 0.2631 1.0 H H5 2 0.0744 0.2500 0.9043 1.0 C C6 4 0.1485 0.6678 0.5340 1.0 C C7 4 0.2043 0.1167 0.1491 1.0 C C8 4 0.2472 0.6150 0.7221 1.0 C C9 4 0.3039 0.1675 0.3376 1.0 C C10 2 0.1429 0.2500 0.0334 1.0 C C11 2 0.3084 0.7500 0.8383 1.0 C C12 2 0.4152 0.7500 0.0364 1.0 N N13 2 0.4976 0.2500 0.8051 1.0 ]
[0.638,0.738,0.428,0.227,0.495,0.627,0.433,0.204,0.673,0.576,0.621,0.462,0.544,0.385,0.604,0.548,0.546,0.512,0.727,0.535,1.0,0.478,0.477,0.466,0.443,0.416,0.407,0.405,0.399,0.39,0.379,0.378,0.376,0.362,0.358,0.346,0.345,0.343,0.333,0.33]
COD
2231555
C16H12ClFN2O4
data_[H48C64N8Cl4O16F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.1339] _cell_length_b [10.9639] _cell_length_c [17.8690] _cell_angle_alpha [81.2510] _cell_angle_beta [82.2390] _cell_angle_gamma [87.9370] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H12C16N2ClO4F] _chemical_formula_sum '[H48 C64 N8 Cl4 O16 F4]' _cell_volume [1560.3806] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 2 0.0066 0.9100 0.6318 1.0 H H1 2 0.0170 0.7186 0.3778 0.5 H H2 2 0.0555 0.1722 0.1684 1.0 H H3 2 0.0648 0.5858 0.9551 1.0 H H4 2 0.0657 0.7629 0.7706 1.0 H H5 2 0.0692 0.4065 0.4263 1.0 H H6 2 0.0916 0.1578 0.2552 1.0 H H7 2 0.1078 0.4720 0.2950 1.0 H H8 2 0.1162 0.5111 0.8388 1.0 H H9 2 0.1488 0.2631 0.8873 1.0 H H10 2 0.1764 0.8335 0.6371 1.0 H H11 2 0.2206 0.9190 0.1843 0.5 H H12 2 0.2265 0.8445 0.8763 1.0 H H13 2 0.2299 0.7719 0.4396 1.0 H H14 2 0.2326 0.2486 0.4797 1.0 H H15 2 0.2936 0.9255 0.9811 1.0 H H16 2 0.3446 0.3830 0.6382 1.0 H H17 2 0.4059 0.6184 0.2833 1.0 H H18 2 0.4298 0.3039 0.7484 1.0 H H19 2 0.4374 0.1526 0.4030 1.0 H H20 2 0.4407 0.9664 0.2437 1.0 H H21 2 0.4411 0.8947 0.3729 1.0 H H22 2 0.4455 0.3525 0.0529 1.0 H H23 2 0.4633 0.6481 0.1933 1.0 H H24 2 0.4908 0.4778 0.6070 1.0 C C25 2 0.0045 0.1643 0.2218 1.0 C C26 2 0.0438 0.2199 0.7649 1.0 C C27 2 0.0948 0.8143 0.2736 1.0 C C28 2 0.1021 0.7709 0.3501 1.0 C C29 2 0.1142 0.1294 0.8238 1.0 C C30 2 0.1287 0.9178 0.6269 1.0 C C31 2 0.1378 0.0031 0.8213 1.0 C C32 2 0.1531 0.3689 0.3946 1.0 C C33 2 0.1602 0.1771 0.8854 1.0 C C34 2 0.1690 0.9899 0.6876 1.0 C C35 2 0.1747 0.5825 0.9295 1.0 C C36 2 0.1775 0.4089 0.3168 1.0 C C37 2 0.2052 0.5399 0.8604 1.0 C C38 2 0.2070 0.9297 0.8793 1.0 C C39 2 0.2213 0.1018 0.9428 1.0 C C40 2 0.2222 0.8872 0.2367 1.0 C C41 2 0.2290 0.8014 0.3868 1.0 C C42 2 0.2481 0.9769 0.9410 1.0 C C43 2 0.2500 0.2752 0.4261 1.0 C C44 2 0.3030 0.3575 0.2704 1.0 C C45 2 0.3059 0.6203 0.9608 1.0 C C46 2 0.3260 0.5357 0.6913 1.0 C C47 2 0.3307 0.4051 0.1877 1.0 C C48 2 0.3528 0.9170 0.2716 1.0 C C49 2 0.3531 0.8738 0.3474 1.0 C C50 2 0.3651 0.5387 0.8222 1.0 C C51 2 0.3695 0.4716 0.6225 1.0 C C52 2 0.3721 0.2190 0.3814 1.0 C C53 2 0.3959 0.2618 0.3054 1.0 C C54 2 0.4660 0.6212 0.9241 1.0 C C55 2 0.4956 0.5832 0.8534 1.0 C C56 2 0.4982 0.3714 0.7566 1.0 N N57 2 0.0975 0.9473 0.7596 1.0 N N58 2 0.2607 0.1532 0.0091 1.0 N N59 2 0.2761 0.6674 0.0340 1.0 N N60 2 0.3986 0.4868 0.7532 1.0 Cl Cl61 2 0.1987 0.9796 0.5344 0.432 Cl Cl62 2 0.2700 0.9683 0.5408 0.568 Cl Cl63 2 0.2748 0.5221 0.5444 0.432 Cl Cl64 2 0.2966 0.5683 0.5406 0.568 O O65 2 0.0976 0.3248 0.7504 1.0 O O66 2 0.1254 0.6535 0.0608 0.503 O O67 2 0.1419 0.6962 0.0666 0.497 O O68 2 0.2015 0.2503 0.0264 0.497 O O69 2 0.2145 0.4335 0.1522 1.0 O O70 2 0.2250 0.2652 0.0057 0.503 O O71 2 0.2357 0.6267 0.6909 1.0 O O72 2 0.2568 0.0798 0.6733 1.0 O O73 2 0.3036 0.0882 0.0642 0.503 O O74 2 0.3709 0.0950 0.0452 0.497 O O75 2 0.3788 0.7111 0.0650 0.503 O O76 2 0.4102 0.6852 0.0579 0.497 F F77 2 0.0152 0.3000 0.6090 0.5 F F78 2 0.2279 0.9273 0.1659 0.5 F F79 2 0.4852 0.7950 0.7391 1.0 ]
[0.231,0.245,0.243,0.283,0.236,0.224,0.276,0.313,0.286,0.332,0.309,0.477,0.38,0.36,0.293,0.32,0.198,0.313,0.344,0.302,1.0,0.775,0.717,0.638,0.633,0.61,0.566,0.496,0.487,0.483,0.48,0.467,0.437,0.419,0.399,0.396,0.365,0.342,0.323,0.319]
COD
2201562
C36H60N4O12
data_[H240C144N16O48] loop_ _atom_type_symbol _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 [C222_1] _cell_length_a [13.4880] _cell_length_b [17.8680] _cell_length_c [16.4520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [20] _chemical_formula_structural [H15C9NO3] _chemical_formula_sum '[H240 C144 N16 O48]' _cell_volume [3964.9910] _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 0.0143 0.3803 0.3507 1.0 H H1 8 0.0263 0.3684 0.4466 1.0 H H2 8 0.0270 0.0139 0.4287 1.0 H H3 8 0.0371 0.1885 0.1645 1.0 H H4 8 0.0427 0.1227 0.8399 1.0 H H5 8 0.0432 0.4495 0.4078 1.0 H H6 8 0.0544 0.1050 0.1970 1.0 H H7 8 0.0704 0.0040 0.3388 1.0 H H8 8 0.0818 0.1261 0.1051 1.0 H H9 8 0.0829 0.2130 0.4413 1.0 H H10 8 0.0964 0.3244 0.6617 1.0 H H11 8 0.1107 0.3578 0.7512 1.0 H H12 8 0.1112 0.4460 0.0297 1.0 H H13 8 0.1142 0.4729 0.8659 1.0 H H14 8 0.1155 0.1282 0.3319 1.0 H H15 8 0.1186 0.0624 0.9563 1.0 H H16 8 0.1191 0.4622 0.2010 1.0 H H17 8 0.1337 0.3150 0.0401 1.0 H H18 8 0.1439 0.0191 0.4133 1.0 H H19 8 0.1545 0.2501 0.8630 1.0 H H20 8 0.1615 0.0231 0.8232 1.0 H H21 8 0.1855 0.3810 0.6801 1.0 H H22 8 0.1870 0.1197 0.5824 1.0 H H23 8 0.1976 0.1689 0.0134 1.0 H H24 8 0.2139 0.4797 0.1457 1.0 H H25 8 0.2254 0.3984 0.5020 1.0 H H26 8 0.2256 0.3299 0.4393 1.0 H H27 8 0.2378 0.2090 0.2646 1.0 H H28 8 0.2473 0.4881 0.3843 1.0 H H29 8 0.2481 0.4189 0.3225 1.0 C C30 8 0.0044 0.4032 0.4043 1.0 C C31 8 0.0159 0.1878 0.9412 1.0 C C32 8 0.0353 0.1353 0.1498 1.0 C C33 8 0.0691 0.1143 0.3768 1.0 C C34 8 0.0784 0.0303 0.3906 1.0 C C35 8 0.0841 0.1515 0.8794 1.0 C C36 8 0.0986 0.1592 0.4521 1.0 C C37 8 0.1052 0.4211 0.0839 1.0 C C38 8 0.1414 0.4775 0.1468 1.0 C C39 8 0.1452 0.3403 0.7024 1.0 C C40 8 0.1524 0.2076 0.7559 1.0 C C41 8 0.1577 0.0967 0.9204 1.0 C C42 8 0.1673 0.3493 0.0794 1.0 C C43 8 0.1778 0.3069 0.1594 1.0 C C44 8 0.2082 0.1537 0.4722 1.0 C C45 8 0.2107 0.0489 0.8569 1.0 C C46 8 0.2112 0.2752 0.7239 1.0 C C47 8 0.2328 0.1380 0.9736 1.0 N N48 8 0.1346 0.2105 0.8357 1.0 N N49 8 0.2323 0.1380 0.5494 1.0 O O50 8 0.0108 0.2534 0.9548 1.0 O O51 8 0.0381 0.1349 0.5201 1.0 O O52 8 0.1253 0.1572 0.7105 1.0 O O53 8 0.1377 0.3216 0.2221 1.0 O O54 8 0.2315 0.3339 0.9184 1.0 O O55 8 0.2416 0.2493 0.1498 1.0 ]
[0.183,0.389,0.37,0.251,0.318,0.565,0.389,0.303,0.314,0.192,0.264,0.282,0.272,0.32,0.385,0.476,0.38,0.483,0.593,0.548,1.0,0.721,0.669,0.643,0.634,0.495,0.384,0.333,0.321,0.31,0.305,0.305,0.297,0.296,0.285,0.284,0.273,0.273,0.247,0.243]
COD
2220427
C12H18ClNO
data_[H144C96N8Cl8O8] loop_ _atom_type_symbol _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 [Pbca] _cell_length_a [9.5732] _cell_length_b [24.9890] _cell_length_c [9.8693] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H18C12NClO] _chemical_formula_sum '[H144 C96 N8 Cl8 O8]' _cell_volume [2360.9803] _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 0.0039 0.0668 0.0349 1.0 H H1 8 0.0057 0.1352 0.6290 1.0 H H2 8 0.0073 0.7171 0.0115 1.0 H H3 8 0.0162 0.5394 0.8981 1.0 H H4 8 0.0209 0.5962 0.0997 1.0 H H5 8 0.0797 0.6937 0.5188 1.0 H H6 8 0.1101 0.6245 0.7580 1.0 H H7 8 0.1307 0.0252 0.0228 1.0 H H8 8 0.1346 0.2230 0.2272 1.0 H H9 8 0.1378 0.6416 0.1158 1.0 H H10 8 0.1448 0.0886 0.8464 1.0 H H11 8 0.1475 0.1364 0.9543 1.0 H H12 8 0.1506 0.5358 0.8021 1.0 H H13 8 0.1573 0.5129 0.9534 1.0 H H14 8 0.1725 0.5757 0.2822 1.0 H H15 8 0.1807 0.5301 0.1683 1.0 H H16 8 0.2053 0.1876 0.7193 1.0 H H17 8 0.2411 0.1637 0.3784 1.0 C C18 8 0.0807 0.7289 0.9541 1.0 C C19 8 0.0960 0.6360 0.8530 1.0 C C20 8 0.1066 0.0630 0.0419 1.0 C C21 8 0.1185 0.5410 0.8955 1.0 C C22 8 0.1221 0.6037 0.0911 1.0 C C23 8 0.1236 0.7179 0.4581 1.0 C C24 8 0.1453 0.6929 0.8661 1.0 C C25 8 0.1762 0.0989 0.9383 1.0 C C26 8 0.2023 0.5680 0.1881 1.0 C C27 8 0.2069 0.2352 0.2854 1.0 C C28 8 0.2296 0.7000 0.3746 1.0 C C29 8 0.2490 0.2115 0.7809 1.0 N N30 8 0.1666 0.5949 0.9459 1.0 Cl Cl31 8 0.2426 0.0793 0.5643 1.0 O O32 8 0.1504 0.0766 0.1761 1.0 ]
[0.242,0.317,0.328,0.311,0.405,0.349,0.206,0.528,0.203,0.675,0.934,0.377,0.321,0.331,0.574,0.539,0.568,0.399,0.487,0.626,1.0,0.998,0.976,0.946,0.938,0.925,0.736,0.678,0.643,0.616,0.607,0.581,0.576,0.508,0.498,0.489,0.485,0.48,0.479,0.451]
COD
2222116
C24H16O2S
data_[H32C48S2O4] loop_ _atom_type_symbol _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 [P-1] _cell_length_a [9.2262] _cell_length_b [10.3430] _cell_length_c [10.4296] _cell_angle_alpha [78.2980] _cell_angle_beta [86.8490] _cell_angle_gamma [67.5060] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H16C24SO2] _chemical_formula_sum '[H32 C48 S2 O4]' _cell_volume [900.1476] _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 0.0086 0.2815 0.6552 1.0 H H1 2 0.0183 0.4154 0.0920 1.0 H H2 2 0.0421 0.8969 0.8650 1.0 H H3 2 0.1020 0.8618 0.2076 1.0 H H4 2 0.1099 0.3096 0.9099 1.0 H H5 2 0.1987 0.5233 0.1886 1.0 H H6 2 0.2462 0.5900 0.5946 1.0 H H7 2 0.2577 0.6805 0.0240 1.0 H H8 2 0.2936 0.7499 0.4242 1.0 H H9 2 0.2995 0.0782 0.9383 1.0 H H10 2 0.3025 0.7951 0.8013 1.0 H H11 2 0.3054 0.0571 0.3300 1.0 H H12 2 0.3231 0.4194 0.8033 1.0 H H13 2 0.3960 0.9515 0.1481 1.0 H H14 2 0.4157 0.9368 0.6661 1.0 H H15 2 0.4994 0.7072 0.0267 1.0 C C16 2 0.0034 0.0974 0.7660 1.0 C C17 2 0.0686 0.1827 0.6847 1.0 C C18 2 0.0887 0.9544 0.8093 1.0 C C19 2 0.0962 0.3215 0.1028 1.0 C C20 2 0.1499 0.2586 0.9951 1.0 C C21 2 0.1568 0.2468 0.2260 1.0 C C22 2 0.2242 0.1223 0.6459 1.0 C C23 2 0.2432 0.8939 0.7716 1.0 C C24 2 0.2516 0.3024 0.4425 1.0 C C25 2 0.2619 0.1213 0.0121 1.0 C C26 2 0.2668 0.1085 0.2444 1.0 C C27 2 0.2960 0.2099 0.5588 1.0 C C28 2 0.2966 0.5333 0.1913 1.0 C C29 2 0.3098 0.9781 0.6911 1.0 C C30 2 0.3198 0.0461 0.1368 1.0 C C31 2 0.3315 0.6265 0.0937 1.0 C C32 2 0.3413 0.6054 0.5950 1.0 C C33 2 0.3676 0.6990 0.4943 1.0 C C34 2 0.3770 0.3534 0.4020 1.0 C C35 2 0.4037 0.4520 0.2957 1.0 C C36 2 0.4196 0.4323 0.8042 1.0 C C37 2 0.4506 0.5296 0.7011 1.0 C C38 2 0.4756 0.6432 0.0955 1.0 C C39 2 0.4891 0.2837 0.5002 1.0 S S40 2 0.0747 0.3270 0.3648 1.0 O O41 2 0.0157 0.5184 0.6879 1.0 O O42 2 0.4437 0.1941 0.5957 1.0 ]
[0.256,0.215,0.333,0.183,0.299,0.338,0.312,0.237,0.228,0.252,0.351,0.586,0.278,0.213,0.661,0.196,0.573,0.539,0.508,0.418,1.0,0.303,0.248,0.226,0.195,0.194,0.181,0.166,0.156,0.152,0.129,0.113,0.113,0.107,0.107,0.103,0.098,0.096,0.089,0.088]
COD
1549605
C12H21NO3S
data_[H84C48S4N4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [11.7370] _cell_length_b [8.8719] _cell_length_c [14.3722] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6160] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H21C12SNO3] _chemical_formula_sum '[H84 C48 S4 N4 O12]' _cell_volume [1434.0772] _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 0.0515 0.6037 0.0480 1.0 H H1 4 0.0787 0.7082 0.3701 1.0 H H2 4 0.0894 0.2270 0.7485 1.0 H H3 4 0.1070 0.2188 0.4084 1.0 H H4 4 0.1532 0.5378 0.6548 1.0 H H5 4 0.1618 0.5778 0.5484 1.0 H H6 4 0.1719 0.0937 0.0843 1.0 H H7 4 0.2365 0.5914 0.3310 1.0 H H8 4 0.2486 0.0252 0.3028 1.0 H H9 4 0.3297 0.2366 0.8559 1.0 H H10 4 0.3422 0.6346 0.6664 1.0 H H11 4 0.3461 0.1538 0.4473 1.0 H H12 4 0.3478 0.1650 0.2122 1.0 H H13 4 0.3659 0.5643 0.5162 1.0 H H14 4 0.3666 0.6301 0.9219 1.0 H H15 4 0.3667 0.1104 0.0440 1.0 H H16 4 0.3766 0.6857 0.8186 1.0 H H17 4 0.4520 0.0780 0.2500 1.0 H H18 4 0.4564 0.1885 0.4060 1.0 H H19 4 0.4745 0.0038 0.0999 1.0 H H20 4 0.4819 0.5894 0.8886 1.0 C C21 4 0.0259 0.2245 0.2654 1.0 C C22 4 0.0359 0.1936 0.3596 1.0 C C23 4 0.0580 0.6247 0.1142 1.0 C C24 4 0.0730 0.6870 0.3041 1.0 C C25 4 0.1594 0.5880 0.1858 1.0 C C26 4 0.1669 0.6180 0.2811 1.0 C C27 4 0.1911 0.5110 0.6045 1.0 C C28 4 0.3239 0.5281 0.6444 1.0 C C29 4 0.3368 0.0392 0.3206 1.0 C C30 4 0.3702 0.1731 0.3884 1.0 C C31 4 0.3885 0.0087 0.0695 1.0 C C32 4 0.3956 0.6040 0.8664 1.0 S S33 4 0.2809 0.5051 0.1548 1.0 N N34 4 0.3713 0.0747 0.2296 1.0 O O35 4 0.2379 0.0452 0.5527 0.289 O O36 4 0.3044 0.1349 0.7141 0.289 O O37 4 0.3715 0.6021 0.1756 0.289 O O38 4 0.2583 0.1492 0.6426 0.711 O O39 4 0.2884 0.5836 0.0691 0.711 O O40 4 0.3851 0.5380 0.2387 0.711 ]
[0.28,0.366,0.143,0.336,0.175,0.181,0.284,0.181,0.207,0.207,0.493,0.287,0.222,0.425,0.36,0.254,0.366,0.257,0.74,0.601,1.0,0.921,0.91,0.832,0.801,0.683,0.621,0.519,0.432,0.416,0.407,0.392,0.371,0.351,0.325,0.312,0.289,0.286,0.258,0.166]
COD
3500124
C6H16Cl2CuN4O14
data_[Cu8H128C48N32Cl16O112] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [26.2410] _cell_length_b [12.6440] _cell_length_c [10.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CuH16C6N4(ClO7)2] _chemical_formula_sum '[Cu8 H128 C48 N32 Cl16 O112]' _cell_volume [3418.4448] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0896 0.7390 0.5095 1.0 Cu Cu1 4 0.1630 0.2326 0.9905 1.0 H H2 4 0.0286 0.7330 0.0790 1.0 H H3 4 0.0431 0.2600 0.4296 1.0 H H4 4 0.0546 0.2433 0.1440 1.0 H H5 4 0.0573 0.5600 0.5140 1.0 H H6 4 0.0623 0.9250 0.4870 1.0 H H7 4 0.0687 0.9750 0.1370 1.0 H H8 4 0.0773 0.5130 0.1170 1.0 H H9 4 0.0876 0.7150 0.7350 1.0 H H10 4 0.0910 0.1965 0.4858 1.0 H H11 4 0.0912 0.3231 0.4855 1.0 H H12 4 0.1046 0.9750 0.2241 1.0 H H13 4 0.1057 0.5440 0.5520 1.0 H H14 4 0.1079 0.9290 0.5380 1.0 H H15 4 0.1124 0.2518 0.7123 1.0 H H16 4 0.1140 0.5040 0.1943 1.0 H H17 4 0.1166 0.8048 0.7280 1.0 H H18 4 0.1349 0.7370 0.2229 1.0 H H19 4 0.1373 0.0070 0.7290 1.0 H H20 4 0.1417 0.0420 0.0360 1.0 H H21 4 0.1421 0.8092 0.9960 1.0 H H22 4 0.1426 0.6830 0.9840 1.0 H H23 4 0.1514 0.4260 0.0240 1.0 H H24 4 0.1532 0.1860 0.2460 1.0 H H25 4 0.1532 0.2925 0.2390 1.0 H H26 4 0.1552 0.4880 0.7212 1.0 H H27 4 0.1788 0.9750 0.6650 1.0 H H28 4 0.1836 0.4720 0.6190 1.0 H H29 4 0.1864 0.7515 0.9160 1.0 H H30 4 0.1883 0.0500 0.9940 1.0 H H31 4 0.1974 0.4120 0.9820 1.0 H H32 4 0.2158 0.7237 0.6253 1.0 H H33 4 0.2342 0.2373 0.5338 1.0 C C34 4 0.0056 0.7358 0.1502 1.0 C C35 4 0.0254 0.7356 0.2772 1.0 C C36 4 0.0462 0.2600 0.6269 1.0 C C37 4 0.0486 0.2471 0.0532 1.0 C C38 4 0.0625 0.2523 0.8508 1.0 C C39 4 0.0699 0.2599 0.4958 1.0 C C40 4 0.1639 0.7463 0.9917 1.0 C C41 4 0.1920 0.7329 0.3399 1.0 C C42 4 0.1952 0.7393 0.1114 1.0 C C43 4 0.2168 0.7256 0.5332 1.0 C C44 4 0.2250 0.2281 0.7310 1.0 C C45 4 0.2476 0.7353 0.1135 1.0 N N46 4 0.0024 0.2556 0.0035 1.0 N N47 4 0.0121 0.2587 0.8730 1.0 N N48 4 0.0794 0.2543 0.7278 1.0 N N49 4 0.0871 0.2444 0.9630 1.0 N N50 4 0.1684 0.7364 0.2253 1.0 N N51 4 0.1739 0.7293 0.4598 1.0 N N52 4 0.2403 0.2252 0.9683 1.0 N N53 4 0.2437 0.7306 0.3411 1.0 Cl Cl54 4 0.0229 0.5435 0.8515 1.0 Cl Cl55 4 0.0237 0.9617 0.8501 1.0 Cl Cl56 4 0.2195 0.0230 0.3489 1.0 Cl Cl57 4 0.2222 0.4433 0.3369 1.0 O O58 4 0.0081 0.0164 0.9682 1.0 O O59 4 0.0104 0.5083 0.9822 1.0 O O60 4 0.0200 0.0840 0.2892 1.0 O O61 4 0.0226 0.4577 0.2766 1.0 O O62 4 0.0419 0.6501 0.8604 1.0 O O63 4 0.0473 0.0356 0.7639 1.0 O O64 4 0.0595 0.8817 0.8856 1.0 O O65 4 0.0604 0.4764 0.7962 1.0 O O66 4 0.0706 0.7309 0.3146 1.0 O O67 4 0.0854 0.5858 0.5208 1.0 O O68 4 0.0894 0.8943 0.4909 1.0 O O69 4 0.0993 0.9691 0.1461 1.0 O O70 4 0.1089 0.5140 0.1156 1.0 O O71 4 0.1099 0.7475 0.6963 1.0 O O72 4 0.1473 0.2372 0.2014 1.0 O O73 4 0.1497 0.9586 0.6870 1.0 O O74 4 0.1546 0.4676 0.6461 1.0 O O75 4 0.1599 0.0753 0.9852 1.0 O O76 4 0.1673 0.4383 0.3419 1.0 O O77 4 0.1682 0.3885 0.9751 1.0 O O78 4 0.1733 0.0810 0.3759 1.0 O O79 4 0.1785 0.2200 0.7504 1.0 O O80 4 0.2128 0.9579 0.2375 1.0 O O81 4 0.2311 0.9590 0.4615 1.0 O O82 4 0.2382 0.5135 0.2367 1.0 O O83 4 0.2399 0.5948 0.8254 1.0 O O84 4 0.2409 0.4798 0.4612 1.0 O O85 4 0.2413 0.3393 0.3100 1.0 ]
[0.313,0.237,0.237,0.817,0.817,0.404,0.476,0.225,0.394,0.137,0.075,0.845,0.302,0.173,0.086,0.562,0.173,0.837,0.411,0.562,1.0,0.383,0.38,0.344,0.334,0.304,0.297,0.278,0.274,0.235,0.196,0.179,0.169,0.168,0.167,0.167,0.166,0.164,0.163,0.163]
COD
2228473
C16H13NO2
data_[H52C64N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8614] _cell_length_b [19.9450] _cell_length_c [13.2683] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H13C16NO2] _chemical_formula_sum '[H52 C64 N4 O8]' _cell_volume [1240.3620] _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 0.0261 0.1325 0.2443 1.0 H H1 4 0.0788 0.6127 0.1578 1.0 H H2 4 0.1105 0.2395 0.5549 1.0 H H3 4 0.1483 0.5184 0.0880 1.0 H H4 4 0.1495 0.0685 0.3092 1.0 H H5 4 0.1744 0.5970 0.4089 1.0 H H6 4 0.2488 0.5204 0.4222 1.0 H H7 4 0.3560 0.5279 0.6254 1.0 H H8 4 0.3706 0.0623 0.5173 1.0 H H9 4 0.3795 0.2057 0.9130 1.0 H H10 4 0.3909 0.7150 0.1621 1.0 H H11 4 0.4764 0.1988 0.1605 1.0 H H12 4 0.4901 0.5730 0.4245 1.0 C C13 4 0.0176 0.5957 0.2160 1.0 C C14 4 0.0242 0.1838 0.6708 1.0 C C15 4 0.0387 0.6224 0.6716 1.0 C C16 4 0.1051 0.1738 0.7785 1.0 C C17 4 0.1641 0.2322 0.6267 1.0 C C18 4 0.2082 0.6435 0.8985 1.0 C C19 4 0.2730 0.5825 0.7415 1.0 C C20 4 0.2933 0.5621 0.3937 1.0 C C21 4 0.2938 0.0066 0.6314 1.0 C C22 4 0.3250 0.2121 0.8410 1.0 C C23 4 0.3507 0.5937 0.8495 1.0 C C24 4 0.3725 0.5060 0.2401 1.0 C C25 4 0.3824 0.2307 0.1901 1.0 C C26 4 0.4094 0.5340 0.6975 1.0 C C27 4 0.4281 0.0550 0.5891 1.0 C C28 4 0.4622 0.2404 0.2961 1.0 N N29 4 0.2435 0.5556 0.2819 1.0 O O30 4 0.0323 0.1137 0.9223 1.0 O O31 4 0.2727 0.6516 0.9931 1.0 ]
[0.33,0.297,0.391,0.098,0.394,0.358,0.462,0.161,0.703,0.829,0.671,0.449,0.233,0.326,0.336,0.56,0.668,0.748,0.214,0.269,1.0,0.884,0.827,0.795,0.702,0.61,0.473,0.332,0.21,0.196,0.171,0.166,0.162,0.154,0.152,0.15,0.149,0.146,0.145,0.131]
COD
2218520
C19H21N3O3
data_[H84C76N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.5907] _cell_length_b [11.2269] _cell_length_c [20.3014] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9240] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H21C19(NO)3] _chemical_formula_sum '[H84 C76 N12 O12]' _cell_volume [1729.1106] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0123 0.6483 0.6664 1.0 H H1 4 0.0126 0.6698 0.2916 1.0 H H2 4 0.0163 0.6161 0.7886 1.0 H H3 4 0.0185 0.6136 0.0161 1.0 H H4 4 0.0586 0.1644 0.3769 1.0 H H5 4 0.0637 0.1471 0.6415 1.0 H H6 4 0.1621 0.7483 0.9494 1.0 H H7 4 0.1676 0.0593 0.6912 1.0 H H8 4 0.1730 0.0628 0.1339 1.0 H H9 4 0.2077 0.2201 0.7661 1.0 H H10 4 0.2672 0.2444 0.0739 1.0 H H11 4 0.2975 0.6403 0.8575 1.0 H H12 4 0.3059 0.2416 0.6986 1.0 H H13 4 0.3212 0.2302 0.9988 1.0 H H14 4 0.3512 0.6658 0.7493 1.0 H H15 4 0.3538 0.5258 0.9511 1.0 H H16 4 0.3583 0.7028 0.1545 1.0 H H17 4 0.3859 0.0796 0.9194 1.0 H H18 4 0.4563 0.0254 0.8236 1.0 H H19 4 0.4578 0.1940 0.0572 1.0 H H20 4 0.4760 0.6471 0.0547 1.0 C C21 4 0.0014 0.7208 0.0971 1.0 C C22 4 0.0425 0.6691 0.6229 1.0 C C23 4 0.0472 0.6906 0.0327 1.0 C C24 4 0.0926 0.1302 0.6880 1.0 C C25 4 0.1302 0.5889 0.5829 1.0 C C26 4 0.1327 0.7301 0.4929 1.0 C C27 4 0.1752 0.6173 0.5178 1.0 C C28 4 0.1888 0.2346 0.7183 1.0 C C29 4 0.2589 0.5122 0.4924 1.0 C C30 4 0.2617 0.0723 0.0421 1.0 C C31 4 0.3263 0.0072 0.9281 1.0 C C32 4 0.3331 0.1958 0.0431 1.0 C C33 4 0.3661 0.5698 0.8546 1.0 C C34 4 0.3674 0.6047 0.2698 1.0 C C35 4 0.4003 0.5022 0.9102 1.0 C C36 4 0.4291 0.6332 0.1525 1.0 C C37 4 0.4322 0.5352 0.7940 1.0 C C38 4 0.4616 0.5664 0.2099 1.0 C C39 4 0.4981 0.6001 0.0930 1.0 N N40 4 0.1852 0.0255 0.0962 1.0 N N41 4 0.3081 0.5712 0.3818 1.0 N N42 4 0.3897 0.5388 0.3242 1.0 O O43 4 0.0963 0.1567 0.2091 1.0 O O44 4 0.2672 0.6931 0.2681 1.0 O O45 4 0.3963 0.6004 0.7388 1.0 ]
[0.295,0.281,0.333,0.218,0.281,0.468,0.373,0.159,0.317,0.275,0.306,0.321,0.493,0.529,0.368,0.213,0.278,0.429,0.659,0.55,1.0,0.709,0.589,0.466,0.409,0.241,0.225,0.219,0.202,0.193,0.183,0.18,0.175,0.163,0.156,0.15,0.143,0.143,0.137,0.134]
COD
2203720
C4H4Hg2I4N2
data_[Hg2H4C4I4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.1070] _cell_length_b [7.1140] _cell_length_c [8.4360] _cell_angle_alpha [95.7200] _cell_angle_beta [109.3000] _cell_angle_gamma [113.1400] _symmetry_Int_Tables_number [2] _chemical_formula_structural [HgH2C2I2N] _chemical_formula_sum '[Hg2 H4 C4 I4 N2]' _cell_volume [356.9784] _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 0.0917 0.2766 0.8867 1.0 H H1 2 0.2145 0.7350 0.5188 1.0 H H2 2 0.4475 0.1011 0.2499 1.0 C C3 2 0.3310 0.8460 0.5080 1.0 C C4 2 0.4640 0.0560 0.3510 1.0 I I5 2 0.0411 0.7571 0.8568 1.0 I I6 2 0.3363 0.3630 0.7072 1.0 N N7 2 0.2900 0.9010 0.3580 1.0 ]
[0.28,0.247,0.397,0.464,0.481,0.381,0.371,0.46,0.314,0.302,0.355,0.328,0.464,0.516,0.522,0.48,0.587,0.584,0.504,0.165,1.0,0.911,0.725,0.492,0.474,0.425,0.411,0.384,0.377,0.345,0.341,0.306,0.305,0.291,0.284,0.278,0.259,0.258,0.244,0.241]
COD
2013528
C32H20Co2N4O8
data_[Co8H80C128N16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [12.2640] _cell_length_b [10.1110] _cell_length_c [22.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [96.8900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CoH10C16(NO2)2] _chemical_formula_sum '[Co8 H80 C128 N16 O32]' _cell_volume [2788.3464] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.2013 0.2768 0.9099 1.0 Co Co1 4 0.3089 0.2396 0.1029 1.0 H H2 4 0.0139 0.4882 0.5610 1.0 H H3 4 0.0260 0.3391 0.6711 1.0 H H4 4 0.0624 0.1506 0.5240 1.0 H H5 4 0.0675 0.2193 0.1850 1.0 H H6 4 0.0813 0.3172 0.3656 1.0 H H7 4 0.1080 0.0707 0.0390 1.0 H H8 4 0.1663 0.0065 0.2223 1.0 H H9 4 0.1688 0.2225 0.7246 1.0 H H10 4 0.1862 0.3124 0.5595 1.0 H H11 4 0.1896 0.3885 0.2778 1.0 H H12 4 0.2731 0.2962 0.4226 1.0 H H13 4 0.3235 0.1147 0.2729 1.0 H H14 4 0.3419 0.4401 0.7408 1.0 H H15 4 0.3458 0.1112 0.7866 1.0 H H16 4 0.3747 0.3699 0.6149 1.0 H H17 4 0.3858 0.0685 0.9635 1.0 H H18 4 0.4114 0.1588 0.4653 1.0 H H19 4 0.4575 0.2578 0.3172 1.0 H H20 4 0.4664 0.3017 0.8323 1.0 H H21 4 0.4867 0.4509 0.4429 1.0 C C22 4 0.0109 0.1671 0.1666 1.0 C C23 4 0.0196 0.0252 0.1704 1.0 C C24 4 0.0236 0.2471 0.6710 1.0 C C25 4 0.0277 0.4762 0.0248 1.0 C C26 4 0.0650 0.0530 0.8590 1.0 C C27 4 0.0780 0.2254 0.3632 1.0 C C28 4 0.1088 0.0414 0.7021 1.0 C C29 4 0.1109 0.1774 0.7032 1.0 C C30 4 0.1114 0.3679 0.0250 1.0 C C31 4 0.1299 0.1274 0.5446 1.0 C C32 4 0.1578 0.0064 0.0542 1.0 C C33 4 0.1605 0.0090 0.3904 1.0 C C34 4 0.1679 0.1482 0.3914 1.0 C C35 4 0.2034 0.2235 0.5658 1.0 C C36 4 0.2157 0.4350 0.8265 1.0 C C37 4 0.2306 0.4661 0.2792 1.0 C C38 4 0.2647 0.2049 0.4208 1.0 C C39 4 0.2994 0.4835 0.2391 1.0 C C40 4 0.3048 0.1865 0.5972 1.0 C C41 4 0.3112 0.3851 0.1912 1.0 C C42 4 0.3252 0.0503 0.6057 1.0 C C43 4 0.3306 0.0147 0.9448 1.0 C C44 4 0.3463 0.1232 0.4467 1.0 C C45 4 0.3858 0.0813 0.2955 1.0 C C46 4 0.3870 0.2799 0.6211 1.0 C C47 4 0.3955 0.3556 0.9966 1.0 C C48 4 0.3994 0.0528 0.8034 1.0 C C49 4 0.4267 0.0077 0.6389 1.0 C C50 4 0.4677 0.1672 0.3223 1.0 C C51 4 0.4820 0.2393 0.6525 1.0 C C52 4 0.4824 0.4541 0.0176 1.0 C C53 4 0.4958 0.1014 0.8372 1.0 N N54 4 0.0615 0.1876 0.8593 1.0 N N55 4 0.2406 0.0716 0.9175 1.0 N N56 4 0.2523 0.0449 0.0841 1.0 N N57 4 0.4414 0.1252 0.1457 1.0 O O58 4 0.1116 0.2948 0.9798 1.0 O O59 4 0.1596 0.4673 0.8675 1.0 O O60 4 0.1752 0.3566 0.0726 1.0 O O61 4 0.2590 0.3217 0.8248 1.0 O O62 4 0.2606 0.2756 0.1908 1.0 O O63 4 0.3387 0.3752 0.9477 1.0 O O64 4 0.3700 0.4152 0.1509 1.0 O O65 4 0.3867 0.2552 0.0294 1.0 ]
[0.329,0.684,0.538,0.489,0.214,0.175,0.417,0.137,0.337,0.347,0.404,0.232,0.326,0.612,0.195,0.473,0.859,0.52,0.89,0.275,1.0,0.461,0.267,0.234,0.194,0.19,0.174,0.16,0.152,0.15,0.138,0.129,0.118,0.112,0.112,0.096,0.094,0.093,0.092,0.091]
COD
2235635
C9H9N3
data_[H36C36N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.7966] _cell_length_b [3.9648] _cell_length_c [14.0700] _cell_angle_alpha [90.0000] _cell_angle_beta [97.0390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H3C3N] _chemical_formula_sum '[H36 C36 N12]' _cell_volume [763.8389] _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 0.0220 0.0192 0.7995 1.0 H H1 4 0.0375 0.7219 0.4510 1.0 H H2 4 0.1422 0.6535 0.1084 1.0 H H3 4 0.1558 0.2029 0.2464 1.0 H H4 4 0.2907 0.7095 0.2017 1.0 H H5 4 0.3044 0.1700 0.3428 1.0 H H6 4 0.4430 0.5640 0.7210 1.0 H H7 4 0.4462 0.6300 0.4081 1.0 H H8 4 0.4950 0.0900 0.6069 1.0 C C9 4 0.0823 0.0330 0.8399 1.0 C C10 4 0.0916 0.6087 0.4297 1.0 C C11 4 0.1625 0.1983 0.8083 1.0 C C12 4 0.1802 0.5882 0.4905 1.0 C C13 4 0.1942 0.7297 0.5843 1.0 C C14 4 0.2507 0.2198 0.8657 1.0 C C15 4 0.2614 0.0780 0.9584 1.0 C C16 4 0.2810 0.6982 0.6389 1.0 C C17 4 0.3585 0.5229 0.6007 1.0 N N18 4 0.3507 0.1093 0.0137 1.0 N N19 4 0.4455 0.0041 0.1583 1.0 N N20 4 0.4787 0.7231 0.3635 1.0 ]
[0.537,0.529,0.106,0.564,0.52,0.283,0.641,0.583,0.141,0.38,0.502,0.556,0.508,0.43,0.166,0.3,0.792,0.59,0.538,0.693,1.0,0.877,0.814,0.373,0.281,0.221,0.169,0.156,0.152,0.13,0.123,0.123,0.119,0.118,0.096,0.096,0.094,0.086,0.074,0.066]
COD
2226004
C9H6ClNO3
data_[H48C72N8Cl8O24] loop_ _atom_type_symbol _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 [8.3019] _cell_length_b [13.1322] _cell_length_c [16.5168] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H6C9NClO3] _chemical_formula_sum '[H48 C72 N8 Cl8 O24]' _cell_volume [1691.8176] _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 0.0158 0.1159 0.5313 1.0 H H1 4 0.0737 0.6393 0.6476 1.0 H H2 4 0.0787 0.6042 0.1208 1.0 H H3 4 0.1257 0.5400 0.3234 1.0 H H4 4 0.1366 0.6610 0.3149 1.0 H H5 4 0.1395 0.1211 0.1867 1.0 H H6 4 0.2540 0.6633 0.1688 1.0 H H7 4 0.2541 0.5420 0.1597 1.0 H H8 4 0.3062 0.5968 0.3635 1.0 H H9 4 0.3106 0.6359 0.8352 1.0 H H10 4 0.3995 0.6084 0.5146 1.0 H H11 4 0.4768 0.1164 0.3299 1.0 C C12 4 0.0161 0.1252 0.0618 1.0 C C13 4 0.0439 0.1333 0.9835 1.0 C C14 4 0.0929 0.6335 0.5943 1.0 C C15 4 0.0988 0.6196 0.9692 1.0 C C16 4 0.1280 0.6282 0.8914 1.0 C C17 4 0.1510 0.6151 0.4354 1.0 C C18 4 0.1826 0.6021 0.3521 1.0 C C19 4 0.2023 0.6055 0.1315 1.0 C C20 4 0.2192 0.1405 0.9829 1.0 C C21 4 0.2329 0.6161 0.0476 1.0 C C22 4 0.2565 0.6251 0.5920 1.0 C C23 4 0.2852 0.6152 0.5141 1.0 C C24 4 0.2914 0.6312 0.8886 1.0 C C25 4 0.2936 0.1221 0.3764 1.0 C C26 4 0.3219 0.1359 0.1405 1.0 C C27 4 0.3964 0.1281 0.5344 1.0 C C28 4 0.4001 0.6214 0.0449 1.0 C C29 4 0.4292 0.6270 0.9669 1.0 N N30 4 0.1580 0.1266 0.1375 1.0 N N31 4 0.4579 0.1195 0.3791 1.0 Cl Cl32 4 0.0456 0.1367 0.7042 1.0 Cl Cl33 4 0.4302 0.6269 0.6877 1.0 O O34 4 0.1698 0.1213 0.3117 1.0 O O35 4 0.2631 0.1466 0.9214 1.0 O O36 4 0.2671 0.1236 0.4538 1.0 O O37 4 0.3485 0.1395 0.0631 1.0 O O38 4 0.3516 0.1313 0.5954 1.0 O O39 4 0.4459 0.1399 0.2053 1.0 ]
[0.302,0.622,0.241,0.463,0.359,0.378,0.389,0.544,0.127,0.31,0.912,0.295,0.947,0.474,0.994,0.647,0.283,0.673,0.64,0.491,1.0,0.14,0.059,0.058,0.038,0.034,0.032,0.028,0.028,0.026,0.024,0.023,0.023,0.023,0.022,0.021,0.021,0.02,0.02,0.019]
COD
1543418
C6H5Br2N
data_[H20C24Br8N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.1780] _cell_length_b [6.9187] _cell_length_c [7.6407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [H5C6Br2N] _chemical_formula_sum '[H20 C24 Br8 N4]' _cell_volume [749.5017] _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 0.1674 0.1367 0.2335 1.0 H H1 4 0.0344 0.2500 0.6721 1.0 H H2 4 0.0949 0.2500 0.3497 1.0 H H3 4 0.1673 0.7500 0.9881 1.0 C C4 4 0.0145 0.2500 0.7880 1.0 C C5 4 0.0399 0.7500 0.8774 1.0 C C6 4 0.0582 0.2500 0.0898 1.0 C C7 4 0.0811 0.2500 0.9163 1.0 C C8 4 0.1032 0.7500 0.0145 1.0 C C9 4 0.1284 0.2500 0.2406 1.0 Br Br10 4 0.0892 0.7500 0.6467 1.0 Br Br11 4 0.2103 0.2500 0.8456 1.0 N N12 4 0.0785 0.7500 0.1794 1.0 ]
[0.604,0.457,0.528,0.788,0.531,0.285,0.279,0.931,0.842,0.237,0.608,0.724,0.944,0.322,0.294,0.383,0.204,0.139,0.983,0.457,1.0,0.996,0.862,0.826,0.704,0.659,0.62,0.568,0.54,0.475,0.433,0.406,0.405,0.398,0.39,0.387,0.346,0.343,0.34,0.318]
COD
2217909
C12H12N2O3S
data_[H48C48S4N8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7770] _cell_length_b [11.0080] _cell_length_c [13.1770] _cell_angle_alpha [90.0000] _cell_angle_beta [103.5900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H12C12SN2O3] _chemical_formula_sum '[H48 C48 S4 N8 O12]' _cell_volume [1237.4801] _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 0.0316 0.5698 0.1696 1.0 H H1 4 0.0358 0.1501 0.2498 1.0 H H2 4 0.1105 0.0528 0.9492 1.0 H H3 4 0.1252 0.1498 0.0422 1.0 H H4 4 0.1869 0.0882 0.5884 1.0 H H5 4 0.2991 0.0225 0.2534 1.0 H H6 4 0.3283 0.1972 0.7310 1.0 H H7 4 0.3655 0.0466 0.0558 1.0 H H8 4 0.3722 0.0952 0.9425 1.0 H H9 4 0.3864 0.1887 0.0373 1.0 H H10 4 0.4130 0.6429 0.6905 1.0 H H11 4 0.4397 0.1357 0.3945 1.0 C C12 4 0.0270 0.7477 0.6359 1.0 C C13 4 0.0471 0.6460 0.2106 1.0 C C14 4 0.1623 0.1290 0.9790 1.0 C C15 4 0.2075 0.7351 0.8751 1.0 C C16 4 0.2667 0.6007 0.9940 1.0 C C17 4 0.2912 0.0650 0.6209 1.0 C C18 4 0.3366 0.1135 0.0060 1.0 C C19 4 0.3596 0.5349 0.0834 1.0 C C20 4 0.3754 0.1300 0.7050 1.0 C C21 4 0.4040 0.0005 0.2856 1.0 C C22 4 0.4712 0.5976 0.7481 1.0 C C23 4 0.4870 0.0679 0.3695 1.0 S S24 4 0.2351 0.6398 0.3022 1.0 N N25 4 0.0869 0.6648 0.8625 1.0 N N26 4 0.1264 0.5756 0.9413 1.0 O O27 4 0.1255 0.2266 0.9028 1.0 O O28 4 0.1311 0.6918 0.6121 1.0 O O29 4 0.3269 0.7017 0.9570 1.0 ]
[0.262,0.246,0.213,0.358,0.301,0.533,0.531,0.34,0.527,0.247,0.354,0.236,0.596,0.345,0.481,0.293,0.213,0.356,0.607,0.387,1.0,0.759,0.653,0.641,0.623,0.495,0.461,0.432,0.367,0.358,0.352,0.346,0.337,0.329,0.324,0.317,0.292,0.287,0.265,0.26]
COD
2216086
C18H34Co2N4O21
data_[Co8H130.72C72N16O84] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.4210] _cell_length_b [9.1096] _cell_length_c [23.8185] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5191] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Co8H130.72C72N16O84] _chemical_formula_sum '[Co8 H130.72 C72 N16 O84]' _cell_volume [2871.9510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0833 0.6601 0.1586 1.0 Co Co1 4 0.4103 0.6508 0.8363 1.0 H H2 4 0.0240 0.0648 0.7070 1.0 H H3 4 0.0698 0.5114 0.2562 1.0 H H4 4 0.0736 0.1664 0.8425 1.0 H H5 4 0.0874 0.5781 0.0192 1.0 H H6 4 0.1017 0.1937 0.3601 1.0 H H7 4 0.1060 0.1602 0.2515 1.0 H H8 4 0.1212 0.7229 0.7596 1.0 H H9 4 0.1222 0.1385 0.5838 1.0 H H10 4 0.1262 0.0393 0.9382 1.0 H H11 4 0.1409 0.5017 0.6401 1.0 H H12 4 0.1462 0.6091 0.7256 1.0 H H13 4 0.1510 0.1222 0.0545 1.0 H H14 4 0.1799 0.1746 0.2188 1.0 H H15 4 0.2199 0.1216 0.5748 1.0 H H16 4 0.2304 0.5541 0.8522 1.0 H H17 4 0.2394 0.0176 0.6779 1.0 H H18 4 0.2498 0.1608 0.4524 0.84 H H19 4 0.2743 0.6056 0.1557 1.0 H H20 4 0.2782 0.0507 0.3248 1.0 H H21 4 0.2843 0.7343 0.2627 1.0 H H22 4 0.3072 0.1907 0.5042 0.84 H H23 4 0.3113 0.2011 0.7619 1.0 H H24 4 0.3448 0.5227 0.3557 1.0 H H25 4 0.3460 0.1022 0.9422 1.0 H H26 4 0.3471 0.2054 0.7089 1.0 H H27 4 0.3723 0.7131 0.2418 1.0 H H28 4 0.3781 0.0190 0.0589 1.0 H H29 4 0.3965 0.1978 0.3542 1.0 H H30 4 0.3981 0.5550 0.9749 1.0 H H31 4 0.4160 0.2189 0.6306 1.0 H H32 4 0.4451 0.1468 0.1543 1.0 H H33 4 0.4481 0.5232 0.7381 1.0 H H34 4 0.4951 0.0529 0.2859 1.0 C C35 4 0.0711 0.5441 0.9115 1.0 C C36 4 0.0893 0.6592 0.3560 1.0 C C37 4 0.0894 0.6849 0.9452 1.0 C C38 4 0.0942 0.6699 0.0032 1.0 C C39 4 0.0992 0.6754 0.4197 1.0 C C40 4 0.1094 0.7057 0.5373 1.0 C C41 4 0.1176 0.5523 0.4539 1.0 C C42 4 0.1230 0.5692 0.5122 1.0 C C43 4 0.1332 0.5453 0.6044 1.0 C C44 4 0.3550 0.5662 0.3916 1.0 C C45 4 0.3729 0.5893 0.4842 1.0 C C46 4 0.3810 0.7267 0.4583 1.0 C C47 4 0.3833 0.5728 0.5426 1.0 C C48 4 0.3959 0.6470 0.9916 1.0 C C49 4 0.4017 0.6984 0.5761 1.0 C C50 4 0.4072 0.6623 0.0502 1.0 C C51 4 0.4134 0.6816 0.6400 1.0 C C52 4 0.4349 0.5233 0.0834 1.0 N N53 4 0.1153 0.6876 0.5960 1.0 N N54 4 0.1393 0.0298 0.0569 1.0 N N55 4 0.3552 0.0092 0.9395 1.0 N N56 4 0.3706 0.7084 0.3997 1.0 O O57 4 0.0196 0.0059 0.6035 1.0 O O58 4 0.0610 0.5035 0.2211 1.0 O O59 4 0.0613 0.2432 0.3367 1.0 O O60 4 0.0704 0.7287 0.8257 1.0 O O61 4 0.0990 0.5330 0.3359 1.0 O O62 4 0.1410 0.7016 0.7287 1.0 O O63 4 0.1459 0.0311 0.4038 1.0 O O64 4 0.1466 0.1108 0.2351 1.0 O O65 4 0.1698 0.1815 0.5705 1.0 O O66 4 0.2208 0.5591 0.1593 1.0 O O67 4 0.2731 0.5386 0.8300 1.0 O O68 4 0.2969 0.2129 0.4696 0.84 O O69 4 0.2986 0.1817 0.7265 1.0 O O70 4 0.3286 0.1987 0.4283 0.16 O O71 4 0.3409 0.2469 0.8445 1.0 O O72 4 0.3449 0.7070 0.2719 1.0 O O73 4 0.3722 0.0805 0.5786 1.0 O O74 4 0.4005 0.7055 0.1687 1.0 O O75 4 0.4352 0.5581 0.6612 1.0 O O76 4 0.4471 0.2386 0.1600 1.0 O O77 4 0.4497 0.5094 0.7737 1.0 O O78 4 0.4764 0.0159 0.3891 1.0 ]
[0.335,0.733,0.449,0.478,0.515,0.733,0.298,0.678,0.32,0.4,0.811,0.448,0.703,0.352,0.425,0.275,0.216,0.582,0.37,0.804,1.0,0.542,0.522,0.479,0.453,0.353,0.349,0.34,0.333,0.328,0.324,0.318,0.313,0.294,0.279,0.266,0.26,0.26,0.255,0.253]
COD
2234583
C10H24Cl4FeN
data_[Fe4H96C40N4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6197] _cell_length_b [11.6710] _cell_length_c [18.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [FeH24C10NCl4] _chemical_formula_sum '[Fe4 H96 C40 N4 Cl16]' _cell_volume [1642.2245] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1949 0.7396 0.3506 1.0 H H1 4 0.0026 0.1668 0.4056 1.0 H H2 4 0.0227 0.6346 0.1765 1.0 H H3 4 0.0575 0.1209 0.9327 1.0 H H4 4 0.1072 0.0938 0.0138 1.0 H H5 4 0.1151 0.0685 0.3722 1.0 H H6 4 0.1411 0.2010 0.8336 1.0 H H7 4 0.1888 0.2213 0.4890 1.0 H H8 4 0.2027 0.0362 0.7017 1.0 H H9 4 0.2246 0.0475 0.9519 1.0 H H10 4 0.2314 0.1524 0.6612 1.0 H H11 4 0.2528 0.2010 0.2999 1.0 H H12 4 0.2811 0.5012 0.0839 1.0 H H13 4 0.3166 0.6969 0.5712 1.0 H H14 4 0.3229 0.5726 0.6033 1.0 H H15 4 0.3562 0.2052 0.0065 1.0 H H16 4 0.3573 0.0820 0.4369 1.0 H H17 4 0.3765 0.1057 0.7152 1.0 H H18 4 0.3886 0.0960 0.8625 1.0 H H19 4 0.3897 0.6371 0.1649 1.0 H H20 4 0.4312 0.6025 0.5349 1.0 H H21 4 0.4437 0.0613 0.3185 1.0 H H22 4 0.4515 0.0728 0.5947 1.0 H H23 4 0.4744 0.6539 0.0447 1.0 H H24 4 0.4974 0.6906 0.6734 1.0 C C25 4 0.0611 0.1415 0.3630 1.0 C C26 4 0.1529 0.1102 0.9670 1.0 C C27 4 0.1979 0.2263 0.3440 1.0 C C28 4 0.2614 0.2171 0.9712 1.0 C C29 4 0.2880 0.0847 0.6797 1.0 C C30 4 0.3716 0.0216 0.6189 1.0 C C31 4 0.3896 0.6311 0.5800 1.0 C C32 4 0.4385 0.1374 0.4175 1.0 C C33 4 0.4581 0.1641 0.8724 1.0 C C34 4 0.4705 0.5828 0.1442 1.0 N N35 4 0.3393 0.2453 0.4011 1.0 Cl Cl36 4 0.0144 0.1148 0.1626 1.0 Cl Cl37 4 0.1564 0.6583 0.9479 1.0 Cl Cl38 4 0.1952 0.6472 0.7581 1.0 Cl Cl39 4 0.4468 0.6514 0.3600 1.0 ]
[0.316,0.318,0.482,0.213,0.165,0.169,0.548,0.545,0.237,0.551,0.557,0.24,0.432,0.563,0.538,0.189,0.392,0.45,0.568,0.622,1.0,0.94,0.723,0.688,0.667,0.607,0.597,0.592,0.571,0.535,0.47,0.461,0.381,0.377,0.377,0.362,0.351,0.351,0.344,0.344]
COD
2222976
C5H7N3OS2
data_[H14C10S4N6O2] loop_ _atom_type_symbol _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 [5.0797] _cell_length_b [7.9894] _cell_length_c [10.0810] _cell_angle_alpha [91.9600] _cell_angle_beta [90.9400] _cell_angle_gamma [105.2700] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H7C5S2N3O] _chemical_formula_sum '[H14 C10 S4 N6 O2]' _cell_volume [394.3129] _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 0.0996 0.3466 0.6998 1.0 H H1 2 0.1062 0.6539 0.0780 1.0 H H2 2 0.1945 0.4368 0.5667 1.0 H H3 2 0.2680 0.1220 0.9920 1.0 H H4 2 0.2739 0.2664 0.6016 1.0 H H5 2 0.3327 0.8229 0.1205 1.0 H H6 2 0.3730 0.6404 0.1521 1.0 C C7 2 0.0570 0.8285 0.6335 1.0 C C8 2 0.1346 0.3272 0.6080 1.0 C C9 2 0.1620 0.1679 0.1623 1.0 C C10 2 0.2992 0.7042 0.0889 1.0 C C11 2 0.4332 0.6973 0.9582 1.0 S S12 2 0.1728 0.8002 0.4743 1.0 S S13 2 0.2560 0.2879 0.3090 1.0 N N14 2 0.0764 0.9425 0.8380 1.0 N N15 2 0.2055 0.9415 0.7179 1.0 N N16 2 0.3215 0.1830 0.0528 1.0 O O17 2 0.3383 0.5934 0.8677 1.0 ]
[0.612,0.408,0.363,0.545,0.412,0.226,0.407,0.287,0.164,0.637,0.445,0.521,0.469,0.572,0.392,0.53,0.623,0.516,0.326,0.439,1.0,0.983,0.906,0.829,0.714,0.669,0.647,0.631,0.618,0.608,0.602,0.544,0.541,0.539,0.532,0.465,0.452,0.435,0.433,0.409]
COD
2229048
C5H7N3O
data_[H56C40N24O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.5633] _cell_length_b [13.6570] _cell_length_c [9.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H7C5N3O] _chemical_formula_sum '[H56 C40 N24 O8]' _cell_volume [1167.0223] _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 0.0170 0.0613 0.3800 1.0 H H1 8 0.0573 0.1318 0.7435 1.0 H H2 8 0.0752 0.1332 0.1352 1.0 H H3 8 0.1266 0.7470 0.4239 1.0 H H4 8 0.1410 0.1335 0.3940 1.0 H H5 8 0.1421 0.7495 0.6696 1.0 H H6 8 0.2414 0.0087 0.7667 1.0 C C7 8 0.0371 0.1457 0.8331 1.0 C C8 8 0.0654 0.7102 0.4822 1.0 C C9 8 0.0744 0.7116 0.6184 1.0 C C10 8 0.1116 0.1052 0.9424 1.0 C C11 8 0.2352 0.0321 0.9543 1.0 N N12 8 0.0479 0.1461 0.0542 1.0 N N13 8 0.1045 0.0843 0.3381 1.0 N N14 8 0.2178 0.0102 0.3411 1.0 O O15 8 0.2071 0.5091 0.0637 1.0 ]
[0.245,0.294,0.353,0.265,0.23,0.144,0.671,0.552,0.261,0.458,0.606,0.338,0.312,0.636,0.251,0.613,0.596,0.44,0.328,0.48,1.0,0.674,0.602,0.516,0.477,0.274,0.204,0.163,0.135,0.131,0.126,0.119,0.11,0.108,0.104,0.1,0.098,0.098,0.089,0.088]
COD
2011967
C7H5NO4
data_[H20C28N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4945] _cell_length_b [7.5701] _cell_length_c [14.4960] _cell_angle_alpha [94.4100] _cell_angle_beta [90.7510] _cell_angle_gamma [104.7960] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H5C7NO4] _chemical_formula_sum '[H20 C28 N4 O16]' _cell_volume [686.6134] _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 0.1653 0.0479 0.5651 1.0 H H1 2 0.1678 0.0384 0.0480 1.0 H H2 2 0.1685 0.5973 0.0556 1.0 H H3 2 0.1714 0.0671 0.3158 1.0 H H4 2 0.1773 0.4906 0.5445 1.0 H H5 2 0.1916 0.5348 0.8015 1.0 H H6 2 0.3620 0.3455 0.3612 1.0 H H7 2 0.3849 0.3481 0.8391 1.0 H H8 2 0.4423 0.2410 0.6276 1.0 H H9 2 0.4476 0.9793 0.1052 1.0 C C10 2 0.2222 0.3123 0.0615 1.0 C C11 2 0.2266 0.8012 0.5626 1.0 C C12 2 0.2729 0.1410 0.0711 1.0 C C13 2 0.2740 0.9963 0.5824 1.0 C C14 2 0.3061 0.0752 0.3412 1.0 C C15 2 0.3211 0.5898 0.8325 1.0 C C16 2 0.3604 0.9137 0.3449 1.0 C C17 2 0.3617 0.4905 0.0978 1.0 C C18 2 0.3694 0.7757 0.8490 1.0 C C19 2 0.3726 0.6906 0.5886 1.0 C C20 2 0.4275 0.2522 0.3707 1.0 C C21 2 0.4445 0.4716 0.8568 1.0 C C22 2 0.4486 0.1027 0.1084 1.0 C C23 2 0.4491 0.1194 0.6219 1.0 N N24 2 0.1946 0.7482 0.3094 1.0 N N25 2 0.2055 0.8629 0.8162 1.0 O O26 2 0.0255 0.7662 0.2804 1.0 O O27 2 0.0524 0.3161 0.0216 1.0 O O28 2 0.0566 0.7170 0.5219 1.0 O O29 2 0.0621 0.7716 0.7638 1.0 O O30 2 0.2193 0.0224 0.8431 1.0 O O31 2 0.2321 0.5998 0.3115 1.0 O O32 2 0.2842 0.6333 0.0834 1.0 O O33 2 0.2977 0.5116 0.5679 1.0 ]
[0.554,0.326,0.536,0.341,0.576,0.727,0.555,0.4,0.348,0.374,0.409,0.281,0.401,0.169,0.221,0.89,0.289,0.726,0.566,0.173,1.0,0.106,0.092,0.09,0.083,0.075,0.06,0.057,0.057,0.057,0.052,0.049,0.049,0.043,0.043,0.042,0.042,0.041,0.039,0.038]
COD
2228290
C10H14O5
data_[H56C40O20] loop_ _atom_type_symbol _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 [18.0840] _cell_length_b [4.2456] _cell_length_c [14.6000] _cell_angle_alpha [90.0000] _cell_angle_beta [108.2900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H14(C2O)5] _chemical_formula_sum '[H56 C40 O20]' _cell_volume [1064.3204] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0012 0.0112 0.8524 1.0 H H1 4 0.0561 0.6952 0.7341 1.0 H H2 4 0.0783 0.0222 0.4670 1.0 H H3 4 0.0826 0.1210 0.1986 1.0 H H4 4 0.1883 0.6757 0.7821 1.0 H H5 4 0.2653 0.7106 0.4341 1.0 H H6 4 0.2732 0.2329 0.0675 1.0 H H7 4 0.2996 0.0145 0.4018 1.0 H H8 4 0.3527 0.6983 0.9841 1.0 H H9 4 0.3805 0.5615 0.6524 1.0 H H10 4 0.4110 0.2478 0.6204 1.0 H H11 4 0.4520 0.2260 0.8900 1.0 H H12 4 0.4643 0.0614 0.2084 1.0 H H13 4 0.4920 0.0800 0.9720 0.5 H H14 4 0.4980 0.0900 0.4740 0.5 C C15 4 0.0523 0.5669 0.6787 1.0 C C16 4 0.1290 0.0990 0.4840 1.0 C C17 4 0.1560 0.6509 0.1459 1.0 C C18 4 0.1803 0.0279 0.5809 1.0 C C19 4 0.2054 0.7063 0.2389 1.0 C C20 4 0.2562 0.1486 0.6105 1.0 C C21 4 0.2800 0.5845 0.2667 1.0 C C22 4 0.3059 0.0956 0.7018 1.0 C C23 4 0.3107 0.6981 0.9243 1.0 C C24 4 0.4117 0.1230 0.1747 1.0 O O25 4 0.0809 0.7369 0.6135 1.0 O O26 4 0.1472 0.2497 0.9241 1.0 O O27 4 0.3324 0.6231 0.3547 1.0 O O28 4 0.3810 0.2040 0.7379 1.0 O O29 4 0.4918 0.2497 0.4398 1.0 ]
[0.499,0.744,0.753,0.742,0.488,0.597,0.279,0.329,0.255,0.79,0.473,0.26,0.777,0.347,0.753,0.485,0.744,0.142,0.52,0.261,1.0,0.74,0.711,0.456,0.396,0.353,0.348,0.333,0.32,0.289,0.286,0.185,0.177,0.163,0.155,0.15,0.144,0.14,0.131,0.11]
COD
2209216
C17H16N2O3
data_[H32C34N4O6] loop_ _atom_type_symbol _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 [7.1103] _cell_length_b [7.6318] _cell_length_c [15.4560] _cell_angle_alpha [76.8030] _cell_angle_beta [81.7670] _cell_angle_gamma [67.5530] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H16C17N2O3] _chemical_formula_sum '[H32 C34 N4 O6]' _cell_volume [753.2281] _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 0.0004 0.2797 0.2384 1.0 H H1 2 0.0145 0.9487 0.2355 1.0 H H2 2 0.1382 0.3018 0.5681 1.0 H H3 2 0.1866 0.9465 0.4081 1.0 H H4 2 0.1938 0.5201 0.3932 1.0 H H5 2 0.2036 0.7687 0.4853 1.0 H H6 2 0.2078 0.9590 0.5058 1.0 H H7 2 0.2718 0.5920 0.0150 1.0 H H8 2 0.2967 0.9426 0.7389 1.0 H H9 2 0.3206 0.2175 0.1848 1.0 H H10 2 0.3305 0.5511 0.7200 1.0 H H11 2 0.3549 0.7753 0.2225 1.0 H H12 2 0.3730 0.9787 0.8999 1.0 H H13 2 0.4617 0.2706 0.4973 1.0 H H14 2 0.4786 0.0905 0.5739 1.0 H H15 2 0.4853 0.5926 0.1128 1.0 C C16 2 0.0133 0.7689 0.0683 1.0 C C17 2 0.0266 0.6383 0.7215 1.0 C C18 2 0.0637 0.8767 0.1906 1.0 C C19 2 0.0753 0.1198 0.8657 1.0 C C20 2 0.0882 0.5055 0.3700 1.0 C C21 2 0.1111 0.3882 0.6061 1.0 C C22 2 0.1343 0.3787 0.3127 1.0 C C23 2 0.2197 0.6636 0.0601 1.0 C C24 2 0.2248 0.5361 0.6971 1.0 C C25 2 0.2479 0.8757 0.4631 1.0 C C26 2 0.2688 0.7727 0.1832 1.0 C C27 2 0.2691 0.4107 0.6386 1.0 C C28 2 0.2909 0.0004 0.8539 1.0 C C29 2 0.3466 0.6646 0.1177 1.0 C C30 2 0.3794 0.9210 0.7846 1.0 C C31 2 0.4099 0.1955 0.2280 1.0 C C32 2 0.4748 0.8023 0.4476 1.0 N N33 2 0.1113 0.2458 0.9961 1.0 N N34 2 0.3433 0.2691 0.2972 1.0 O O35 2 0.0250 0.2983 0.0649 1.0 O O36 2 0.2908 0.2117 0.9790 1.0 O O37 2 0.4715 0.3186 0.6171 1.0 ]
[0.293,0.265,0.228,0.537,0.292,0.187,0.328,0.506,0.323,0.233,0.49,0.286,0.324,0.285,0.468,0.167,0.145,0.305,0.494,0.338,1.0,0.788,0.322,0.228,0.183,0.174,0.147,0.126,0.125,0.115,0.112,0.106,0.097,0.091,0.091,0.088,0.078,0.075,0.071,0.058]
COD
2242521
C15H13NO2
data_[H52C60N4O8] loop_ _atom_type_symbol _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 [4.8637] _cell_length_b [14.6601] _cell_length_c [16.6512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H13C15NO2] _chemical_formula_sum '[H52 C60 N4 O8]' _cell_volume [1187.2693] _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 0.0271 0.4264 0.1868 1.0 H H1 4 0.0607 0.7919 0.0655 1.0 H H2 4 0.0855 0.0209 0.0856 1.0 H H3 4 0.0860 0.5677 0.0296 1.0 H H4 4 0.0991 0.4690 0.8496 1.0 H H5 4 0.1083 0.6816 0.6508 1.0 H H6 4 0.1229 0.8278 0.8938 1.0 H H7 4 0.1268 0.2424 0.5646 1.0 H H8 4 0.1683 0.6643 0.3108 1.0 H H9 4 0.1722 0.8469 0.5541 1.0 H H10 4 0.1981 0.1408 0.5930 1.0 H H11 4 0.2375 0.2323 0.9345 1.0 H H12 4 0.2499 0.0288 0.7307 1.0 C C13 4 0.0447 0.0530 0.0375 1.0 C C14 4 0.0530 0.4398 0.8004 1.0 C C15 4 0.0656 0.4611 0.1399 1.0 C C16 4 0.0693 0.6487 0.6029 1.0 C C17 4 0.0783 0.8565 0.8443 1.0 C C18 4 0.1303 0.3201 0.7038 1.0 C C19 4 0.1348 0.1792 0.9476 1.0 C C20 4 0.1538 0.9758 0.7476 1.0 C C21 4 0.1606 0.5210 0.5136 1.0 C C22 4 0.1896 0.1315 0.0185 1.0 C C23 4 0.1939 0.3610 0.7771 1.0 C C24 4 0.2085 0.7626 0.1780 1.0 C C25 4 0.2215 0.5693 0.5850 1.0 C C26 4 0.2216 0.9345 0.8206 1.0 C C27 4 0.2387 0.7957 0.0928 1.0 N N28 4 0.0723 0.0348 0.3742 1.0 O O29 4 0.0519 0.7998 0.2243 1.0 O O30 4 0.2016 0.5556 0.9937 1.0 ]
[0.302,0.302,0.271,0.271,0.311,0.311,0.293,0.293,0.136,0.339,0.339,0.365,0.19,0.223,0.962,0.134,0.552,0.276,0.626,0.626,1.0,0.969,0.813,0.786,0.631,0.62,0.606,0.59,0.547,0.545,0.54,0.484,0.481,0.433,0.427,0.35,0.33,0.321,0.319,0.299]
COD
2233610
C2H26I3N4O9PrS2
data_[Pr4H32C8S8I12N16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [24.8837] _cell_length_b [8.4390] _cell_length_c [14.1430] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5124] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [PrH8C2S2I3N4O9] _chemical_formula_sum '[Pr4 H32 C8 S8 I12 N16 O36]' _cell_volume [2447.2443] _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 [ Pr Pr0 4 0.0000 0.3017 0.7500 1.0 H H1 8 0.1683 0.4061 0.4929 1.0 H H2 8 0.1812 0.0988 0.6877 1.0 H H3 8 0.2319 0.3661 0.6016 1.0 H H4 8 0.2387 0.1912 0.7117 1.0 C C5 8 0.1621 0.2453 0.5775 1.0 S S6 8 0.0794 0.2171 0.4914 1.0 I I7 8 0.1323 0.7807 0.7161 1.0 I I8 4 0.2500 0.2500 0.0000 1.0 N N9 8 0.1906 0.3508 0.5549 1.0 N N10 8 0.1976 0.1708 0.6682 1.0 O O11 8 0.0369 0.1201 0.6575 1.0 O O12 8 0.0386 0.4090 0.9444 1.0 O O13 8 0.0919 0.1295 0.8984 1.0 O O14 8 0.1059 0.4151 0.7977 1.0 O O15 4 0.0000 0.3997 0.2500 1.0 ]
[0.517,0.169,0.273,0.706,0.573,0.253,0.46,0.785,0.357,0.874,0.624,0.528,0.341,0.925,0.623,0.478,0.322,0.928,0.384,0.606,1.0,0.74,0.471,0.436,0.416,0.395,0.373,0.338,0.328,0.315,0.287,0.228,0.227,0.226,0.223,0.21,0.183,0.173,0.157,0.145]
COD
2238156
C24H24N4O6
data_[H96C96N16O24] loop_ _atom_type_symbol _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 [10.0160] _cell_length_b [22.6610] _cell_length_c [10.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [101.3920] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H12C12N2O3] _chemical_formula_sum '[H96 C96 N16 O24]' _cell_volume [2283.1043] _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 0.0142 0.1398 0.7756 1.0 H H1 4 0.0244 0.6310 0.4344 1.0 H H2 4 0.0366 0.0028 0.3707 1.0 H H3 4 0.0960 0.1535 0.4554 1.0 H H4 4 0.1199 0.5563 0.8742 1.0 H H5 4 0.1422 0.7379 0.8085 1.0 H H6 4 0.1446 0.0044 0.9844 1.0 H H7 4 0.1798 0.7428 0.6676 1.0 H H8 4 0.1825 0.1672 0.0326 1.0 H H9 4 0.1955 0.0081 0.6213 1.0 H H10 4 0.2098 0.1947 0.7964 1.0 H H11 4 0.2160 0.6204 0.3904 1.0 H H12 4 0.2790 0.7319 0.2927 1.0 H H13 4 0.2796 0.0112 0.3791 1.0 H H14 4 0.2828 0.6674 0.9706 1.0 H H15 4 0.3035 0.1890 0.4239 1.0 H H16 4 0.3380 0.6115 0.7011 1.0 H H17 4 0.3443 0.0459 0.9523 1.0 H H18 4 0.3816 0.6257 0.9128 1.0 H H19 4 0.3911 0.0639 0.6401 1.0 H H20 4 0.3983 0.1570 0.7299 1.0 H H21 4 0.4200 0.5665 0.1450 1.0 H H22 4 0.4218 0.6917 0.9450 1.0 H H23 4 0.4278 0.5862 0.4656 1.0 C C24 4 0.0138 0.1401 0.2640 1.0 C C25 4 0.0410 0.1433 0.1380 1.0 C C26 4 0.0453 0.5336 0.8232 1.0 C C27 4 0.0841 0.0682 0.6944 1.0 C C28 4 0.0899 0.1242 0.7479 1.0 C C29 4 0.1128 0.1566 0.3697 1.0 C C30 4 0.1164 0.6169 0.2061 1.0 C C31 4 0.1643 0.1647 0.1179 1.0 C C32 4 0.1937 0.0039 0.1859 1.0 C C33 4 0.1976 0.0460 0.6560 1.0 C C34 4 0.2068 0.1569 0.7605 1.0 C C35 4 0.2125 0.0141 0.0570 1.0 C C36 4 0.2155 0.7371 0.7607 1.0 C C37 4 0.2367 0.1778 0.3517 1.0 C C38 4 0.2585 0.1818 0.2247 1.0 C C39 4 0.2914 0.6469 0.6811 1.0 C C40 4 0.2933 0.0179 0.2933 1.0 C C41 4 0.3152 0.0793 0.6680 1.0 C C42 4 0.3193 0.1345 0.7208 1.0 C C43 4 0.3322 0.0386 0.0385 1.0 C C44 4 0.3476 0.6653 0.9133 1.0 C C45 4 0.4150 0.0424 0.2735 1.0 C C46 4 0.4362 0.0531 0.1444 1.0 C C47 4 0.4376 0.5778 0.3792 1.0 N N48 4 0.2202 0.6098 0.3090 1.0 N N49 4 0.2826 0.6818 0.7805 1.0 N N50 4 0.3400 0.5880 0.2823 1.0 N N51 4 0.3896 0.2050 0.2026 1.0 O O52 4 0.0717 0.5208 0.6946 1.0 O O53 4 0.1262 0.6048 0.0928 1.0 O O54 4 0.2443 0.6566 0.5661 1.0 O O55 4 0.4051 0.2111 0.0893 1.0 O O56 4 0.4753 0.2176 0.2984 1.0 O O57 4 0.4909 0.5554 0.1181 1.0 ]
[0.087,0.492,0.597,0.534,0.752,0.641,0.872,0.132,0.582,0.33,0.608,0.201,0.432,0.505,0.35,0.766,0.687,0.412,0.639,0.771,1.0,0.567,0.4,0.348,0.171,0.159,0.134,0.124,0.113,0.106,0.094,0.09,0.086,0.084,0.083,0.081,0.08,0.071,0.068,0.063]
COD
2201330
C14H19CeN2O14
data_[Ce4H76C56N8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.1510] _cell_length_b [11.2310] _cell_length_c [12.9830] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7600] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CeH19C14(NO7)2] _chemical_formula_sum '[Ce4 H76 C56 N8 O56]' _cell_volume [2020.0760] _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 [ Ce Ce0 4 0.2694 0.2057 0.1485 1.0 H H1 4 0.0111 0.7271 0.1821 1.0 H H2 4 0.0333 0.0202 0.3864 1.0 H H3 4 0.0467 0.5764 0.8418 1.0 H H4 4 0.0643 0.7036 0.5277 1.0 H H5 4 0.0710 0.1548 0.5851 1.0 H H6 4 0.0765 0.1868 0.3003 1.0 H H7 4 0.0774 0.7059 0.3520 1.0 H H8 4 0.0909 0.1958 0.4959 1.0 H H9 4 0.1410 0.5466 0.2816 1.0 H H10 4 0.1577 0.6324 0.0310 1.0 H H11 4 0.1875 0.5213 0.0754 1.0 H H12 4 0.2891 0.7158 0.3576 1.0 H H13 4 0.3148 0.6997 0.0895 1.0 H H14 4 0.3530 0.1600 0.3918 1.0 H H15 4 0.3656 0.5374 0.3582 1.0 H H16 4 0.3738 0.6088 0.8712 1.0 H H17 4 0.4040 0.2177 0.3263 1.0 H H18 4 0.4081 0.6544 0.1206 1.0 H H19 4 0.4481 0.6612 0.6214 1.0 C C20 4 0.0910 0.6393 0.4986 1.0 C C21 4 0.0987 0.6400 0.3937 1.0 C C22 4 0.1161 0.5250 0.6720 1.0 C C23 4 0.1248 0.5398 0.5572 1.0 C C24 4 0.1382 0.5471 0.3525 1.0 C C25 4 0.1740 0.0473 0.9157 1.0 C C26 4 0.2262 0.1524 0.8817 1.0 C C27 4 0.3560 0.7150 0.3620 1.0 C C28 4 0.3997 0.6090 0.3620 1.0 C C29 4 0.4052 0.6810 0.8690 1.0 C C30 4 0.4333 0.0772 0.6279 1.0 C C31 4 0.4440 0.5009 0.6325 1.0 C C32 4 0.4972 0.6107 0.3679 1.0 C C33 4 0.4980 0.1868 0.6283 1.0 N N34 4 0.1697 0.0514 0.0180 1.0 N N35 4 0.4519 0.2110 0.1331 1.0 O O36 4 0.0284 0.5572 0.9022 1.0 O O37 4 0.0429 0.1916 0.3516 1.0 O O38 4 0.0772 0.6051 0.7128 1.0 O O39 4 0.1226 0.1810 0.5620 1.0 O O40 4 0.1542 0.0701 0.2166 1.0 O O41 4 0.2050 0.5975 0.0790 1.0 O O42 4 0.2192 0.1643 0.7838 1.0 O O43 4 0.2703 0.2180 0.9528 1.0 O O44 4 0.3440 0.0977 0.6298 1.0 O O45 4 0.3555 0.0079 0.1357 1.0 O O46 4 0.3661 0.1533 0.3271 1.0 O O47 4 0.3745 0.7251 0.1210 1.0 O O48 4 0.4709 0.5211 0.1216 1.0 O O49 4 0.4883 0.5984 0.6233 1.0 ]
[0.189,0.192,0.231,0.242,0.303,0.354,0.361,0.46,0.417,0.426,0.43,0.491,0.47,0.529,0.471,0.456,0.586,0.47,0.561,0.552,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
COD
2239282
C15H9FO3
data_[H144C240O48F16] loop_ _atom_type_symbol _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 [C2/c] _cell_length_a [26.0050] _cell_length_b [13.1690] _cell_length_c [13.2970] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0200] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H9C15O3F] _chemical_formula_sum '[H144 C240 O48 F16]' _cell_volume [4509.1509] _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 0.0453 0.2262 0.8914 1.0 H H1 8 0.0497 0.1159 0.4989 1.0 H H2 8 0.0502 0.2758 0.5323 1.0 H H3 8 0.0519 0.4499 0.5606 1.0 H H4 8 0.0617 0.4370 0.9294 1.0 H H5 8 0.0697 0.4982 0.7674 1.0 H H6 8 0.0725 0.0234 0.1680 1.0 H H7 8 0.0728 0.2922 0.8130 1.0 H H8 8 0.1067 0.2180 0.8913 1.0 H H9 8 0.1599 0.2673 0.0512 1.0 H H10 8 0.1849 0.3866 0.4273 1.0 H H11 8 0.1849 0.0635 0.9957 1.0 H H12 8 0.1854 0.0032 0.1607 1.0 H H13 8 0.1854 0.0520 0.3614 1.0 H H14 8 0.1856 0.2258 0.3912 1.0 H H15 8 0.1907 0.4720 0.7700 1.0 H H16 8 0.1997 0.2094 0.1345 1.0 H H17 8 0.2212 0.2829 0.0539 1.0 C C18 8 0.0543 0.3210 0.4783 1.0 C C19 8 0.0547 0.0980 0.4317 1.0 C C20 8 0.0552 0.4244 0.4950 1.0 C C21 8 0.0570 0.0021 0.9045 1.0 C C22 8 0.0594 0.2824 0.3821 1.0 C C23 8 0.0597 0.1739 0.3595 1.0 C C24 8 0.0611 0.4919 0.4168 1.0 C C25 8 0.0636 0.0342 0.8069 1.0 C C26 8 0.0648 0.1424 0.7726 1.0 C C27 8 0.0652 0.3508 0.3037 1.0 C C28 8 0.0659 0.4559 0.3210 1.0 C C29 8 0.0666 0.1427 0.2620 1.0 C C30 8 0.0682 0.0415 0.2354 1.0 C C31 8 0.0708 0.3150 0.2005 1.0 C C32 8 0.0731 0.2271 0.8487 1.0 C C33 8 0.1852 0.0075 0.5085 1.0 C C34 8 0.1854 0.0765 0.4286 1.0 C C35 8 0.1854 0.0433 0.6061 1.0 C C36 8 0.1856 0.1798 0.4462 1.0 C C37 8 0.1857 0.2171 0.5451 1.0 C C38 8 0.1857 0.1475 0.6250 1.0 C C39 8 0.1861 0.4031 0.4972 1.0 C C40 8 0.1863 0.1823 0.7301 1.0 C C41 8 0.1863 0.3257 0.5693 1.0 C C42 8 0.1877 0.4975 0.0274 1.0 C C43 8 0.1877 0.3549 0.6705 1.0 C C44 8 0.1895 0.4554 0.7002 1.0 C C45 8 0.1896 0.4674 0.1289 1.0 C C46 8 0.1919 0.3597 0.1666 1.0 C C47 8 0.1933 0.2723 0.0955 1.0 O O48 8 0.0595 0.1608 0.6819 1.0 O O49 8 0.0720 0.2115 0.1854 1.0 O O50 8 0.0749 0.3682 0.1285 1.0 O O51 8 0.1861 0.1279 0.8029 1.0 O O52 8 0.1878 0.2844 0.7482 1.0 O O53 8 0.1926 0.3447 0.2574 1.0 F F54 8 0.0523 0.0721 0.9774 1.0 F F55 8 0.1874 0.4261 0.9539 1.0 ]
[0.435,0.664,0.551,0.463,0.177,0.633,0.229,0.599,0.983,0.553,0.393,0.782,0.505,0.406,0.61,0.929,0.912,0.573,0.737,0.736,1.0,0.42,0.406,0.348,0.332,0.33,0.303,0.279,0.247,0.241,0.241,0.233,0.231,0.23,0.229,0.221,0.22,0.214,0.211,0.21]
COD
2221888
C8H5FN4O2S
data_[H20C32S4N16O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.1780] _cell_length_b [9.3720] _cell_length_c [11.4130] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5500] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H5C8SN4O2F] _chemical_formula_sum '[H20 C32 S4 N16 O8 F4]' _cell_volume [958.2470] _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 0.0613 0.1415 0.7062 1.0 H H1 4 0.1614 0.5674 0.1456 1.0 H H2 4 0.2075 0.1391 0.9481 1.0 H H3 4 0.4653 0.5984 0.2588 1.0 H H4 4 0.4951 0.0057 0.1329 1.0 C C5 4 0.1112 0.1427 0.6435 1.0 C C6 4 0.1294 0.2303 0.0838 1.0 C C7 4 0.1702 0.0180 0.6062 1.0 C C8 4 0.1974 0.2246 0.9869 1.0 C C9 4 0.2432 0.0197 0.5097 1.0 C C10 4 0.2495 0.1484 0.4505 1.0 C C11 4 0.3115 0.6134 0.9776 1.0 C C12 4 0.4149 0.6825 0.3981 1.0 S S13 4 0.3412 0.6561 0.8353 1.0 N N14 4 0.0741 0.0979 0.1282 1.0 N N15 4 0.3548 0.7128 0.0580 1.0 N N16 4 0.4146 0.6689 0.5133 1.0 N N17 4 0.4680 0.5838 0.3337 1.0 O O18 4 0.0171 0.6065 0.3093 1.0 O O19 4 0.1235 0.5153 0.5991 1.0 F F20 4 0.3137 0.1515 0.3534 1.0 ]
[0.312,0.244,0.276,0.469,0.418,0.251,0.512,0.33,0.41,0.542,0.177,0.206,0.549,0.397,0.357,0.459,0.412,0.243,0.282,0.373,1.0,0.394,0.276,0.256,0.198,0.186,0.184,0.18,0.174,0.173,0.16,0.155,0.151,0.15,0.147,0.14,0.137,0.128,0.125,0.121]
COD
2211087
C16H32Br2Li2O4
data_[Li4H64C32Br4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5741] _cell_length_b [11.9446] _cell_length_c [12.9671] _cell_angle_alpha [90.0000] _cell_angle_beta [131.1638] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiH16C8BrO2] _chemical_formula_sum '[Li4 H64 C32 Br4 O8]' _cell_volume [1116.3784] _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 [ Li Li0 4 0.1843 0.0056 0.1512 1.0 H H1 4 0.0075 0.6557 0.6873 1.0 H H2 4 0.0240 0.0944 0.3794 1.0 H H3 4 0.0645 0.1161 0.6551 1.0 H H4 4 0.1407 0.0332 0.7805 1.0 H H5 4 0.1502 0.0024 0.4980 1.0 H H6 4 0.1545 0.6902 0.8468 1.0 H H7 4 0.2321 0.1160 0.3630 1.0 H H8 4 0.2820 0.6735 0.2563 0.47 H H9 4 0.3317 0.2305 0.2296 1.0 H H10 4 0.3416 0.2460 0.0566 0.47 H H11 4 0.3511 0.2129 0.5802 0.53 H H12 4 0.3516 0.5136 0.2165 0.47 H H13 4 0.3647 0.0318 0.4898 1.0 H H14 4 0.3834 0.1518 0.9847 0.53 H H15 4 0.3913 0.5072 0.5746 0.53 H H16 4 0.3944 0.6570 0.3920 0.53 H H17 4 0.3984 0.5137 0.2876 0.53 H H18 4 0.4286 0.7081 0.7972 0.53 H H19 4 0.4354 0.6460 0.4175 0.47 H H20 4 0.4472 0.7111 0.1561 1.0 H H21 4 0.4768 0.5050 0.6227 0.47 H H22 4 0.4787 0.6833 0.8193 0.47 C C23 4 0.0276 0.0652 0.6939 1.0 C C24 4 0.0871 0.6268 0.7823 1.0 C C25 4 0.0950 0.0242 0.4042 1.0 C C26 4 0.2409 0.0401 0.3975 1.0 C C27 4 0.4139 0.6542 0.3320 0.47 C C28 4 0.4404 0.1968 0.2474 1.0 C C29 4 0.4618 0.2420 0.1518 1.0 C C30 4 0.4645 0.5488 0.3010 0.47 C C31 4 0.4766 0.0481 0.1470 0.53 C C32 4 0.4840 0.1509 0.0850 0.53 Br Br33 4 0.0805 0.6457 0.4826 1.0 O O34 4 0.2156 0.5432 0.8063 1.0 O O35 4 0.4134 0.0778 0.2178 1.0 ]
[0.287,0.273,0.316,0.289,0.354,0.265,0.42,0.276,0.224,0.24,0.317,0.639,0.392,0.46,0.332,0.292,0.396,0.393,0.36,0.329,1.0,0.819,0.806,0.747,0.728,0.684,0.643,0.561,0.494,0.453,0.453,0.431,0.364,0.362,0.352,0.344,0.331,0.324,0.322,0.322]
COD
1545041
C16H17ClO4
data_[H68C64Cl4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4412] _cell_length_b [7.6959] _cell_length_c [20.2651] _cell_angle_alpha [90.0000] _cell_angle_beta [102.3110] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H17C16ClO4] _chemical_formula_sum '[H68 C64 Cl4 O16]' _cell_volume [1590.9452] _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 0.0057 0.1371 0.9611 1.0 H H1 4 0.0200 0.2333 0.8948 1.0 H H2 4 0.1134 0.5149 0.0928 1.0 H H3 4 0.1232 0.5801 0.0207 1.0 H H4 4 0.1616 0.0363 0.7853 1.0 H H5 4 0.1653 0.5898 0.8267 1.0 H H6 4 0.2200 0.6131 0.5111 1.0 H H7 4 0.2510 0.5372 0.0745 1.0 H H8 4 0.2530 0.2174 0.8731 1.0 H H9 4 0.2617 0.5034 0.5774 1.0 H H10 4 0.2997 0.6331 0.9322 1.0 H H11 4 0.3011 0.5060 0.2721 1.0 H H12 4 0.3195 0.0343 0.8858 1.0 H H13 4 0.3427 0.6681 0.5661 1.0 H H14 4 0.3928 0.1872 0.8584 1.0 H H15 4 0.3950 0.2198 0.6541 1.0 H H16 4 0.4702 0.6810 0.7406 1.0 C C17 4 0.0342 0.6530 0.5863 1.0 C C18 4 0.0384 0.0182 0.1220 1.0 C C19 4 0.1278 0.1751 0.2317 1.0 C C20 4 0.1330 0.0242 0.1865 1.0 C C21 4 0.1638 0.5834 0.0679 1.0 C C22 4 0.1698 0.7305 0.5927 1.0 C C23 4 0.2176 0.6085 0.7050 1.0 C C24 4 0.2483 0.0836 0.7869 1.0 C C25 4 0.2535 0.6157 0.8304 1.0 C C26 4 0.2565 0.6185 0.5587 1.0 C C27 4 0.3046 0.6282 0.7727 1.0 C C28 4 0.3087 0.1352 0.8573 1.0 C C29 4 0.3337 0.6417 0.8935 1.0 C C30 4 0.4360 0.6696 0.7792 1.0 C C31 4 0.4636 0.6802 0.8985 1.0 C C32 4 0.4834 0.1942 0.6582 1.0 Cl Cl33 4 0.4371 0.2182 0.5223 1.0 O O34 4 0.0323 0.6399 0.4002 1.0 O O35 4 0.0359 0.2108 0.2556 1.0 O O36 4 0.2328 0.7422 0.6649 1.0 O O37 4 0.2385 0.2328 0.7419 1.0 ]
[0.276,0.3,0.327,0.193,0.483,0.174,0.209,0.524,0.272,0.246,0.535,0.199,0.569,0.52,0.332,0.237,0.162,0.099,0.388,0.445,1.0,0.942,0.599,0.587,0.421,0.342,0.341,0.339,0.324,0.294,0.258,0.254,0.241,0.226,0.226,0.22,0.208,0.196,0.195,0.192]
COD
2208862
C5H4ClNO2
data_[H16C20N4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.3940] _cell_length_b [5.0879] _cell_length_c [14.2256] _cell_angle_alpha [90.0000] _cell_angle_beta [117.8794] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H4C5NClO2] _chemical_formula_sum '[H16 C20 N4 Cl4 O8]' _cell_volume [601.0088] _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 0.0798 0.7268 0.7039 1.0 H H1 4 0.2043 0.0888 0.6197 1.0 H H2 4 0.2243 0.2117 0.8804 1.0 H H3 4 0.4448 0.6475 0.7785 1.0 C C4 4 0.0134 0.5937 0.6609 1.0 C C5 4 0.0614 0.1291 0.1316 1.0 C C6 4 0.1570 0.0858 0.8861 1.0 C C7 4 0.2008 0.6392 0.4403 1.0 C C8 4 0.2115 0.2463 0.1498 1.0 N N9 4 0.3530 0.1524 0.2018 1.0 Cl Cl10 4 0.3821 0.7213 0.0166 1.0 O O11 4 0.0728 0.7213 0.9323 1.0 O O12 4 0.3522 0.5928 0.7455 1.0 ]
[0.306,0.342,0.243,0.828,0.215,0.662,0.906,0.285,0.652,0.672,0.222,0.606,0.896,0.293,0.279,0.509,0.424,0.402,0.782,0.859,1.0,0.567,0.331,0.285,0.212,0.181,0.178,0.175,0.165,0.154,0.125,0.123,0.12,0.116,0.116,0.101,0.101,0.097,0.095,0.093]
COD
2229503
C18H19BrN4S
data_[H38C36S2Br2N8] loop_ _atom_type_symbol _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 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9153] _cell_length_b [9.5122] _cell_length_c [15.1545] _cell_angle_alpha [72.1960] _cell_angle_beta [80.9410] _cell_angle_gamma [69.8450] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H19C18SBrN4] _chemical_formula_sum '[H38 C36 S2 Br2 N8]' _cell_volume [889.4821] _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 0.0645 0.8954 0.3481 1.0 H H1 2 0.0737 0.0256 0.5768 1.0 H H2 2 0.0761 0.6039 0.2765 1.0 H H3 2 0.0787 0.9456 0.9067 1.0 H H4 2 0.0873 0.2432 0.2623 1.0 H H5 2 0.1332 0.4833 0.6012 1.0 H H6 2 0.1564 0.1203 0.6219 1.0 H H7 2 0.2110 0.3860 0.9933 1.0 H H8 2 0.2415 0.5130 0.8048 1.0 H H9 2 0.2534 0.8821 0.0908 1.0 H H10 2 0.2734 0.6329 0.7096 1.0 H H11 2 0.2880 0.5630 0.4572 1.0 H H12 2 0.3276 0.6507 0.5215 1.0 H H13 2 0.3334 0.7214 0.4134 1.0 H H14 2 0.3371 0.1226 0.4842 1.0 H H15 2 0.4135 0.5839 0.1937 1.0 H H16 2 0.4140 0.2870 0.0245 1.0 H H17 2 0.4208 0.0711 0.2593 1.0 H H18 2 0.4589 0.7896 0.6410 1.0 C C19 2 0.0019 0.4539 0.3913 1.0 C C20 2 0.0211 0.0578 0.1265 1.0 C C21 2 0.0308 0.8327 0.8220 1.0 C C22 2 0.0361 0.1144 0.6009 1.0 C C23 2 0.0749 0.3074 0.4556 1.0 C C24 2 0.1205 0.1713 0.2278 1.0 C C25 2 0.1281 0.5060 0.3172 1.0 C C26 2 0.2195 0.9549 0.1246 1.0 C C27 2 0.2379 0.7215 0.8220 1.0 C C28 2 0.2680 0.6634 0.4653 1.0 C C29 2 0.2823 0.2184 0.4420 1.0 C C30 2 0.2928 0.4522 0.0821 1.0 C C31 2 0.3058 0.5929 0.7743 1.0 C C32 2 0.3204 0.0685 0.2261 1.0 C C33 2 0.3316 0.4159 0.3018 1.0 C C34 2 0.3674 0.9625 0.1743 1.0 C C35 2 0.4055 0.2720 0.3666 1.0 C C36 2 0.4596 0.4701 0.2155 1.0 S S37 2 0.0898 0.6139 0.0831 1.0 Br Br38 2 0.3586 0.1740 0.8306 1.0 N N39 2 0.0497 0.7463 0.4711 1.0 N N40 2 0.3157 0.3703 0.0211 1.0 N N41 2 0.3790 0.7202 0.8693 1.0 N N42 2 0.4451 0.4019 0.1412 1.0 ]
[0.305,0.23,0.262,0.205,0.221,0.37,0.478,0.464,0.51,0.198,0.37,0.359,0.259,0.367,0.438,0.281,0.221,0.616,0.437,0.825,1.0,0.606,0.569,0.55,0.442,0.367,0.344,0.334,0.333,0.312,0.296,0.278,0.278,0.269,0.263,0.245,0.241,0.238,0.231,0.226]
COD
4039011
C28H22Cl4O4
data_[H22C28Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.7126] _cell_length_b [8.7927] _cell_length_c [10.3190] _cell_angle_alpha [97.9890] _cell_angle_beta [102.7630] _cell_angle_gamma [115.5730] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H11C14(ClO)2] _chemical_formula_sum '[H22 C28 Cl4 O4]' _cell_volume [593.3860] _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 0.0116 0.0818 0.1936 1.0 H H1 2 0.0971 0.7400 0.1676 1.0 H H2 2 0.1212 0.0105 0.1112 1.0 H H3 2 0.1943 0.7792 0.0023 1.0 H H4 2 0.2105 0.0819 0.2721 1.0 H H5 2 0.2269 0.5157 0.5516 1.0 H H6 2 0.3087 0.2169 0.9965 1.0 H H7 2 0.3849 0.7647 0.4144 1.0 H H8 2 0.3985 0.2580 0.8314 1.0 H H9 2 0.4113 0.1275 0.6145 1.0 H H10 2 0.4209 0.2458 0.5129 1.0 C C11 2 0.0127 0.6268 0.1691 1.0 C C12 2 0.0379 0.5145 0.9403 1.0 C C13 2 0.0616 0.4001 0.7202 1.0 C C14 2 0.1408 0.0964 0.1893 1.0 C C15 2 0.1605 0.6828 0.9323 1.0 C C16 2 0.1878 0.5681 0.7130 1.0 C C17 2 0.2323 0.7076 0.8212 1.0 C C18 2 0.2697 0.2839 0.1746 1.0 C C19 2 0.3157 0.4316 0.2860 1.0 C C20 2 0.3411 0.3126 0.0668 1.0 C C21 2 0.4469 0.6074 0.2811 1.0 C C22 2 0.4657 0.4863 0.0569 1.0 C C23 2 0.4834 0.3710 0.8296 1.0 C C24 2 0.4944 0.2351 0.5961 1.0 Cl Cl25 2 0.0018 0.7772 0.4122 1.0 Cl Cl26 2 0.3811 0.9178 0.8127 1.0 O O27 2 0.2411 0.4018 0.3823 1.0 O O28 2 0.2718 0.6055 0.6129 1.0 ]
[0.304,0.314,0.622,0.26,0.366,0.462,0.372,0.299,0.129,0.39,0.428,0.991,0.513,0.376,0.485,0.269,0.296,0.456,0.422,0.21,1.0,0.655,0.317,0.289,0.146,0.14,0.139,0.123,0.12,0.119,0.112,0.107,0.105,0.098,0.095,0.089,0.087,0.086,0.083,0.079]
COD
4105681
data_[Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [3.6154] _cell_length_b [3.6154] _cell_length_c [3.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cu] _chemical_formula_sum '[Cu4]' _cell_volume [47.2565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.0000 0.0000 0.0000 1.0 ]
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
COD
2105257
C8H8N2O2
data_[H32C32N8.0O8] loop_ _atom_type_symbol _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 [7.3643] _cell_length_b [9.0332] _cell_length_c [11.6675] _cell_angle_alpha [89.2640] _cell_angle_beta [83.4190] _cell_angle_gamma [87.0270] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H4C4NO] _chemical_formula_sum '[H32 C32 N8.0 O8]' _cell_volume [769.9887] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 2 0.0651 0.2959 0.2052 0.6307 H H1 2 0.0696 0.9454 0.3058 0.6307 H H2 2 0.0709 0.0131 0.1808 0.3693 H H3 2 0.0783 0.9506 0.3092 0.3693 H H4 2 0.0927 0.0317 0.7739 0.6307 H H5 2 0.0942 0.2713 0.1875 0.3693 H H6 2 0.0993 0.0407 0.1891 0.6307 H H7 2 0.1053 0.0579 0.7512 0.3693 H H8 2 0.1397 0.0724 0.5167 0.6307 H H9 2 0.1414 0.0470 0.5199 0.3693 H H10 2 0.1629 0.5610 0.0611 0.4328 H H11 2 0.1656 0.7864 0.0600 0.5672 H H12 2 0.1800 0.5319 0.0379 0.5672 H H13 2 0.2030 0.8852 0.9457 0.5672 H H14 2 0.2057 0.8154 0.0705 0.4328 H H15 2 0.2129 0.8859 0.9436 0.4328 H H16 2 0.3001 0.0565 0.5983 0.6307 H H17 2 0.3099 0.7040 0.4639 0.3693 H H18 2 0.3167 0.9589 0.4547 0.3693 H H19 2 0.3284 0.0319 0.5777 0.3693 H H20 2 0.3358 0.0001 0.4678 0.6307 H H21 2 0.3396 0.7430 0.4484 0.6307 H H22 2 0.3635 0.8497 0.0251 0.5672 H H23 2 0.3934 0.8746 0.0083 0.4328 H H24 2 0.3956 0.1796 0.2821 0.5672 H H25 2 0.4051 0.1475 0.1726 0.4328 H H26 2 0.4085 0.4348 0.3061 0.5672 H H27 2 0.4102 0.2221 0.2958 0.4328 H H28 2 0.4132 0.8695 0.7642 0.4328 H H29 2 0.4135 0.8999 0.7690 0.5672 H H30 2 0.4261 0.1277 0.1503 0.5672 H H31 2 0.4359 0.4757 0.2886 0.4328 C C32 2 0.0010 0.0012 0.2566 0.3693 C C33 2 0.0090 0.2769 0.2549 0.3693 C C34 2 0.0110 0.0148 0.2545 0.6307 C C35 2 0.0114 0.7127 0.7240 0.6307 C C36 2 0.0466 0.5848 0.6930 0.3693 C C37 2 0.0575 0.8471 0.6800 0.6307 C C38 2 0.0640 0.8489 0.6960 0.3693 C C39 2 0.0812 0.5863 0.6608 0.6307 C C40 2 0.1658 0.5802 0.5904 0.3693 C C41 2 0.1835 0.8597 0.5744 0.6307 C C42 2 0.1889 0.8405 0.5890 0.3693 C C43 2 0.2011 0.5949 0.5590 0.6307 C C44 2 0.2345 0.7090 0.5356 0.3693 C C45 2 0.2451 0.0103 0.5360 0.6307 C C46 2 0.2461 0.5530 0.9926 0.4328 C C47 2 0.2490 0.9819 0.5302 0.3693 C C48 2 0.2554 0.7352 0.5161 0.6307 C C49 2 0.2570 0.8105 0.9953 0.5672 C C50 2 0.2590 0.5395 0.9680 0.5672 C C51 2 0.2810 0.8259 0.9964 0.4328 C C52 2 0.2861 0.4146 0.9372 0.4328 C C53 2 0.3143 0.6728 0.9266 0.5672 C C54 2 0.3231 0.4126 0.9034 0.5672 C C55 2 0.3302 0.6751 0.9452 0.4328 C C56 2 0.4051 0.4064 0.8346 0.4328 C C57 2 0.4426 0.6836 0.8219 0.5672 C C58 2 0.4443 0.4197 0.8020 0.5672 C C59 2 0.4506 0.6637 0.8367 0.4328 C C60 2 0.4820 0.1969 0.2220 0.4328 C C61 2 0.4851 0.1680 0.2134 0.5672 C C62 2 0.4867 0.5318 0.7822 0.4328 C C63 2 0.4931 0.4414 0.2386 0.5672 N N64 2 0.0035 0.4486 0.7307 0.3693 N N65 2 0.0502 0.4431 0.6807 0.6307 N N66 2 0.1980 0.4378 0.5611 0.3693 N N67 2 0.2312 0.2806 0.9730 0.4328 N N68 2 0.2478 0.4607 0.5135 0.6307 N N69 2 0.2808 0.2711 0.9198 0.5672 N N70 2 0.4249 0.2640 0.8033 0.4328 N N71 2 0.4817 0.2859 0.7537 0.5672 O O72 2 0.3139 0.1828 0.8907 0.4328 O O73 2 0.4893 0.8068 0.2779 0.4328 O O74 2 0.0409 0.6283 0.2436 0.6307 O O75 2 0.0941 0.3529 0.6496 0.3693 O O76 2 0.1562 0.3619 0.5874 0.6307 O O77 2 0.1853 0.2010 0.9942 0.5672 O O78 2 0.2898 0.3693 0.4810 0.3693 O O79 2 0.3811 0.1893 0.8247 0.5672 ]
[0.303,0.275,0.167,0.626,0.328,0.337,0.569,0.343,0.234,0.109,0.307,0.643,0.457,0.3,0.251,0.585,0.469,0.362,0.371,0.554,1.0,0.308,0.229,0.146,0.14,0.122,0.105,0.078,0.071,0.065,0.061,0.055,0.05,0.047,0.04,0.039,0.038,0.035,0.034,0.034]
COD
2007811
C21H31Cl2N3O5S
data_[H62C42S2N6Cl4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.9460] _cell_length_b [12.1120] _cell_length_c [13.4600] _cell_angle_alpha [102.9800] _cell_angle_beta [97.7200] _cell_angle_gamma [102.2100] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H31C21SN3Cl2O5] _chemical_formula_sum '[H62 C42 S2 N6 Cl4 O10]' _cell_volume [1211.0669] _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 0.0093 0.9617 0.4098 1.0 H H1 2 0.0226 0.7252 0.3587 0.743 H H2 2 0.0290 0.4928 0.0881 1.0 H H3 2 0.0393 0.0705 0.3596 1.0 H H4 2 0.0487 0.5300 0.3496 0.743 H H5 2 0.0514 0.3040 0.7065 0.257 H H6 2 0.0642 0.0021 0.1973 1.0 H H7 2 0.0842 0.5859 0.3948 0.257 H H8 2 0.1059 0.4790 0.5927 0.257 H H9 2 0.1249 0.5525 0.7698 0.257 H H10 2 0.1412 0.4989 0.1979 1.0 H H11 2 0.1524 0.2654 0.9751 1.0 H H12 2 0.1567 0.5105 0.6503 0.743 H H13 2 0.1744 0.4239 0.8108 0.743 H H14 2 0.1814 0.0673 0.4545 1.0 H H15 2 0.1818 0.5594 0.8226 0.743 H H16 2 0.1820 0.3158 0.6392 0.743 H H17 2 0.1928 0.2868 0.0987 1.0 H H18 2 0.2052 0.9303 0.1665 1.0 H H19 2 0.2063 0.8306 0.9593 1.0 H H20 2 0.2076 0.4888 0.8484 0.257 H H21 2 0.2401 0.3782 0.6989 0.257 H H22 2 0.2446 0.0987 0.7631 1.0 H H23 2 0.2570 0.8995 0.8748 1.0 H H24 2 0.2691 0.0657 0.2281 1.0 H H25 2 0.2733 0.3793 0.4884 1.0 H H26 2 0.2818 0.8173 0.7078 1.0 H H27 2 0.2947 0.7735 0.8673 1.0 H H28 2 0.3310 0.6610 0.2830 1.0 H H29 2 0.3506 0.2364 0.8078 1.0 H H30 2 0.3657 0.0805 0.6091 1.0 H H31 2 0.3984 0.2226 0.6346 1.0 H H32 2 0.4173 0.8365 0.1237 1.0 H H33 2 0.4291 0.4826 0.3841 1.0 H H34 2 0.4790 0.3625 0.3894 1.0 H H35 2 0.4861 0.5827 0.7058 1.0 H H36 2 0.4946 0.9643 0.2069 1.0 C C37 2 0.0222 0.3078 0.5007 1.0 C C38 2 0.0315 0.7448 0.7174 1.0 C C39 2 0.0350 0.4043 0.5996 0.257 C C40 2 0.0592 0.5354 0.1626 1.0 C C41 2 0.0657 0.3299 0.6187 0.743 C C42 2 0.0670 0.4556 0.6721 0.743 C C43 2 0.0974 0.0198 0.3916 1.0 C C44 2 0.1076 0.4789 0.7920 1.0 C C45 2 0.1165 0.3805 0.6999 0.257 C C46 2 0.1356 0.3151 0.3424 1.0 C C47 2 0.1419 0.7483 0.5597 1.0 C C48 2 0.1515 0.6617 0.1729 1.0 C C49 2 0.1598 0.3396 0.4486 1.0 C C50 2 0.1688 0.7764 0.6679 1.0 C C51 2 0.1814 0.9922 0.2193 1.0 C C52 2 0.2138 0.8221 0.8860 1.0 C C53 2 0.2411 0.2668 0.0348 1.0 C C54 2 0.2824 0.8901 0.3489 1.0 C C55 2 0.3548 0.1579 0.7682 1.0 C C56 2 0.3931 0.8292 0.2808 1.0 C C57 2 0.4149 0.1558 0.6625 1.0 C C58 2 0.4349 0.4061 0.3430 1.0 C C59 2 0.4775 0.8787 0.1957 1.0 S S60 2 0.3311 0.7905 0.5055 1.0 N N61 2 0.1902 0.9599 0.3181 1.0 N N62 2 0.2718 0.8771 0.4433 1.0 N N63 2 0.3053 0.7042 0.2421 1.0 Cl Cl64 2 0.2832 0.1272 0.0195 1.0 Cl Cl65 2 0.4336 0.3738 0.0429 1.0 O O66 2 0.0436 0.7678 0.8228 1.0 O O67 2 0.0889 0.7219 0.1230 1.0 O O68 2 0.2629 0.3418 0.2864 1.0 O O69 2 0.3601 0.6834 0.4442 1.0 O O70 2 0.4722 0.8555 0.5914 1.0 ]
[0.377,0.305,0.203,0.322,0.52,0.385,0.258,0.259,0.155,0.206,0.229,0.255,0.53,0.792,0.536,0.341,0.551,0.38,0.477,0.649,1.0,0.66,0.489,0.475,0.46,0.364,0.315,0.311,0.299,0.288,0.281,0.255,0.252,0.23,0.214,0.208,0.204,0.201,0.196,0.192]
COD
2241577
C16H27Br3N2PtS
data_[H216Pt8C128S8Br24N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.6560] _cell_length_b [34.0430] _cell_length_c [12.1140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H27PtC16SBr3N2] _chemical_formula_sum '[H216 Pt8 C128 S8 Br24 N16]' _cell_volume [4394.5014] _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 0.0017 0.5879 0.5757 1.0 H H1 8 0.0191 0.1281 0.0827 1.0 H H2 8 0.0261 0.1247 0.8460 1.0 H H3 8 0.0477 0.2498 0.1431 1.0 H H4 8 0.0583 0.1878 0.8405 1.0 H H5 8 0.0820 0.7259 0.4880 1.0 H H6 8 0.0883 0.1823 0.1781 1.0 H H7 8 0.0952 0.2270 0.9048 1.0 H H8 8 0.0987 0.0186 0.9740 1.0 H H9 8 0.1003 0.6232 0.5828 1.0 H H10 8 0.1162 0.5376 0.3642 1.0 H H11 8 0.1166 0.6911 0.3201 1.0 H H12 8 0.1282 0.6881 0.5548 1.0 H H13 8 0.1368 0.6025 0.8024 1.0 H H14 8 0.1457 0.1292 0.0121 1.0 H H15 8 0.1664 0.2479 0.5624 1.0 H H16 8 0.1720 0.6553 0.3903 1.0 H H17 8 0.1866 0.2456 0.1920 1.0 H H18 8 0.1929 0.5596 0.7796 1.0 H H19 8 0.2056 0.7007 0.9447 1.0 H H20 8 0.2128 0.1842 0.1049 1.0 H H21 8 0.2173 0.5807 0.8957 1.0 H H22 8 0.2204 0.0828 0.3925 1.0 H H23 8 0.2291 0.7012 0.8142 1.0 H H24 8 0.2426 0.6610 0.8819 1.0 H H25 8 0.2430 0.6967 0.3896 1.0 H H26 8 0.2495 0.0327 0.1106 1.0 Pt Pt27 8 0.0059 0.1285 0.4742 1.0 C C28 8 0.0110 0.6164 0.5838 1.0 C C29 8 0.0394 0.5589 0.8808 1.0 C C30 8 0.0564 0.1373 0.0124 1.0 C C31 8 0.0845 0.6968 0.4870 1.0 C C32 8 0.1066 0.1982 0.9038 1.0 C C33 8 0.1262 0.1944 0.1117 1.0 C C34 8 0.1323 0.2397 0.1289 1.0 C C35 8 0.1362 0.0513 0.5158 1.0 C C36 8 0.1448 0.0172 0.5807 1.0 C C37 8 0.1567 0.5770 0.8357 1.0 C C38 8 0.1608 0.6838 0.3880 1.0 C C39 8 0.1671 0.0011 0.9853 1.0 C C40 8 0.1769 0.5328 0.4200 1.0 C C41 8 0.2256 0.0595 0.4356 1.0 C C42 8 0.2442 0.5097 0.0666 1.0 C C43 8 0.2445 0.1895 0.8844 1.0 S S44 8 0.0174 0.0148 0.6708 1.0 Br Br45 8 0.0144 0.6943 0.1030 1.0 Br Br46 8 0.1090 0.6003 0.1807 1.0 Br Br47 8 0.1245 0.1531 0.6307 1.0 N N48 8 0.0298 0.0742 0.5409 1.0 N N49 8 0.0507 0.1814 0.0097 1.0 ]
[0.162,0.185,0.584,0.115,0.702,0.2,0.126,0.273,0.51,0.679,0.396,0.378,0.398,0.485,0.388,0.518,0.247,0.437,0.501,0.624,1.0,0.731,0.628,0.581,0.514,0.476,0.474,0.468,0.461,0.435,0.435,0.41,0.406,0.399,0.386,0.37,0.362,0.36,0.35,0.345]
COD
2214175
C23H19BrO
data_[H76C92Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.2114] _cell_length_b [22.4365] _cell_length_c [8.8953] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9210] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H19C23BrO] _chemical_formula_sum '[H76 C92 Br4 O4]' _cell_volume [1834.1025] _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 0.0172 0.0412 0.6956 1.0 H H1 4 0.0173 0.6648 0.1037 1.0 H H2 4 0.0759 0.2296 0.2682 1.0 H H3 4 0.0975 0.0507 0.0771 1.0 H H4 4 0.1116 0.6481 0.9697 1.0 H H5 4 0.1244 0.5357 0.0706 1.0 H H6 4 0.1824 0.6490 0.1351 1.0 H H7 4 0.1855 0.0435 0.3256 1.0 H H8 4 0.1906 0.5604 0.4373 1.0 H H9 4 0.2365 0.1966 0.7349 1.0 H H10 4 0.2745 0.5630 0.5965 1.0 H H11 4 0.3177 0.2031 0.0374 1.0 H H12 4 0.3440 0.1145 0.4292 1.0 H H13 4 0.3560 0.5775 0.4518 1.0 H H14 4 0.3731 0.5437 0.0749 1.0 H H15 4 0.3926 0.6808 0.4089 1.0 H H16 4 0.4103 0.1941 0.2845 1.0 H H17 4 0.4124 0.1028 0.8306 1.0 H H18 4 0.4829 0.5259 0.7952 1.0 C C19 4 0.0623 0.2331 0.8108 1.0 C C20 4 0.0641 0.7224 0.6024 1.0 C C21 4 0.1008 0.6626 0.5809 1.0 C C22 4 0.1121 0.6677 0.0657 1.0 C C23 4 0.1181 0.0383 0.6988 1.0 C C24 4 0.1367 0.1302 0.8662 1.0 C C25 4 0.1512 0.7322 0.0476 1.0 C C26 4 0.1574 0.1901 0.7926 1.0 C C27 4 0.1595 0.0800 0.1186 1.0 C C28 4 0.1826 0.5078 0.1233 1.0 C C29 4 0.1974 0.1279 0.0311 1.0 C C30 4 0.2033 0.0798 0.7786 1.0 C C31 4 0.2131 0.0754 0.2673 1.0 C C32 4 0.2249 0.6454 0.5119 1.0 C C33 4 0.2651 0.5807 0.4981 1.0 C C34 4 0.2724 0.7494 0.4744 1.0 C C35 4 0.2914 0.1707 0.0947 1.0 C C36 4 0.3073 0.1179 0.3296 1.0 C C37 4 0.3095 0.6905 0.4575 1.0 C C38 4 0.3307 0.5127 0.1255 1.0 C C39 4 0.3465 0.1654 0.2431 1.0 C C40 4 0.3535 0.0749 0.7789 1.0 C C41 4 0.4163 0.0289 0.7032 1.0 Br Br42 4 0.3984 0.6928 0.8932 1.0 O O43 4 0.0179 0.6179 0.6375 1.0 ]
[0.492,0.478,0.492,0.96,0.498,0.411,0.312,0.175,0.578,0.538,0.834,0.538,0.498,0.526,0.692,0.411,0.17,0.467,0.526,0.385,1.0,0.844,0.804,0.772,0.753,0.736,0.693,0.676,0.669,0.641,0.627,0.617,0.61,0.594,0.591,0.586,0.576,0.572,0.563,0.561]
COD
2239815
C21H23NO2
data_[H92C84N4O8] loop_ _atom_type_symbol _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 [10.5940] _cell_length_b [5.1090] _cell_length_c [33.9267] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2041] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H23C21NO2] _chemical_formula_sum '[H92 C84 N4 O8]' _cell_volume [1787.7268] _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 0.1242 0.2177 1.0 H H1 4 0.0249 0.1415 0.1488 1.0 H H2 4 0.0434 0.1733 0.4002 1.0 H H3 4 0.0449 0.1295 0.3334 1.0 H H4 4 0.0661 0.5255 0.4767 1.0 H H5 4 0.1010 0.6065 0.7262 1.0 H H6 4 0.1199 0.5976 0.6576 1.0 H H7 4 0.1335 0.0817 0.9037 1.0 H H8 4 0.1407 0.1341 0.8365 1.0 H H9 4 0.1636 0.1104 0.7066 1.0 H H10 4 0.1882 0.2187 0.7510 1.0 H H11 4 0.2090 0.5989 0.8938 1.0 H H12 4 0.2094 0.0771 0.5718 1.0 H H13 4 0.2534 0.7164 0.8314 1.0 H H14 4 0.2541 0.0705 0.4330 1.0 H H15 4 0.2610 0.1579 0.2201 1.0 H H16 4 0.3080 0.5668 0.0073 1.0 H H17 4 0.3129 0.0909 0.1174 1.0 H H18 4 0.3524 0.6790 0.2797 1.0 H H19 4 0.3660 0.0127 0.9558 1.0 H H20 4 0.3736 0.7238 0.1834 1.0 H H21 4 0.4645 0.1047 0.7279 1.0 H H22 4 0.4697 0.2104 0.5242 1.0 C C23 4 0.0448 0.5179 0.6646 1.0 C C24 4 0.0693 0.2040 0.8467 1.0 C C25 4 0.0786 0.0535 0.2108 1.0 C C26 4 0.1143 0.2500 0.3904 1.0 C C27 4 0.1420 0.7457 0.5142 1.0 C C28 4 0.1811 0.2353 0.2231 1.0 C C29 4 0.2313 0.0773 0.4037 1.0 C C30 4 0.2498 0.5720 0.0241 1.0 C C31 4 0.2696 0.0873 0.5557 1.0 C C32 4 0.3280 0.6291 0.8286 1.0 C C33 4 0.3738 0.2234 0.0685 1.0 C C34 4 0.3768 0.0701 0.1029 1.0 C C35 4 0.3831 0.0681 0.3558 1.0 C C36 4 0.3872 0.6895 0.7980 1.0 C C37 4 0.4295 0.1420 0.9071 1.0 C C38 4 0.4299 0.5077 0.4413 1.0 C C39 4 0.4475 0.6363 0.1801 1.0 C C40 4 0.4715 0.1879 0.0471 1.0 C C41 4 0.4741 0.6119 0.6154 1.0 C C42 4 0.4957 0.2001 0.3516 1.0 C C43 4 0.4976 0.5596 0.7933 1.0 N N44 4 0.3430 0.1645 0.3894 1.0 O O45 4 0.0618 0.7268 0.5356 1.0 O O46 4 0.1349 0.6063 0.4819 1.0 ]
[0.244,0.285,0.422,0.306,0.213,0.209,0.266,0.395,0.409,0.414,0.395,0.285,0.329,0.195,0.719,0.403,0.225,0.851,0.598,0.25,1.0,0.922,0.899,0.814,0.511,0.483,0.43,0.387,0.349,0.289,0.276,0.246,0.234,0.225,0.215,0.201,0.2,0.196,0.195,0.175]
COD
2021335
C12H15NO2
data_[H120C96N8O16] loop_ _atom_type_symbol _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 [8.8583] _cell_length_b [11.1031] _cell_length_c [22.4335] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8760] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H15C12NO2] _chemical_formula_sum '[H120 C96 N8 O16]' _cell_volume [2205.2551] _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 0.0130 0.4060 0.4561 1.0 H H1 8 0.0270 0.1190 0.3099 1.0 H H2 8 0.0630 0.4640 0.9327 1.0 H H3 8 0.0720 0.2298 0.0716 1.0 H H4 8 0.0740 0.2710 0.6104 1.0 H H5 8 0.0950 0.0770 0.6694 1.0 H H6 8 0.1260 0.4890 0.7057 0.59 H H7 8 0.1300 0.3070 0.7990 1.0 H H8 8 0.1500 0.1870 0.3653 1.0 H H9 8 0.1630 0.4080 0.4120 1.0 H H10 8 0.1690 0.2680 0.7262 1.0 H H11 8 0.1690 0.4950 0.2140 0.41 H H12 8 0.1900 0.1590 0.1229 1.0 H H13 8 0.2120 0.1430 0.2307 1.0 H H14 8 0.2300 0.0750 0.4567 1.0 H H15 8 0.2330 0.1230 0.0077 1.0 C C16 8 0.0135 0.1890 0.5968 1.0 C C17 8 0.0259 0.0819 0.6283 1.0 C C18 8 0.0396 0.4352 0.1375 1.0 C C19 8 0.0457 0.1359 0.3579 1.0 C C20 8 0.0584 0.0173 0.3904 1.0 C C21 8 0.0590 0.4460 0.4178 1.0 C C22 8 0.0876 0.2119 0.1209 1.0 C C23 8 0.1095 0.3272 0.1558 1.0 C C24 8 0.1516 0.0023 0.4409 1.0 C C25 8 0.1573 0.1087 0.9693 1.0 C C26 8 0.2023 0.3293 0.2081 1.0 C C27 8 0.2136 0.2797 0.7699 1.0 N N28 8 0.0750 0.2043 0.9521 1.0 O O29 8 0.0577 0.4660 0.6677 1.0 O O30 8 0.2216 0.4258 0.2396 1.0 ]
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
COD
2236474
C18H17FO2S
data_[H68C72S4O8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [14.6851] _cell_length_b [6.0786] _cell_length_c [17.1647] _cell_angle_alpha [90.0000] _cell_angle_beta [102.2230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H17C18SO2F] _chemical_formula_sum '[H68 C72 S4 O8 F4]' _cell_volume [1497.4708] _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 0.0033 0.6186 0.7880 1.0 H H1 4 0.0459 0.1556 0.1182 1.0 H H2 4 0.0913 0.5408 0.0733 1.0 H H3 4 0.1426 0.6922 0.7495 1.0 H H4 4 0.1433 0.6347 0.0072 1.0 H H5 4 0.1824 0.6902 0.0993 1.0 H H6 4 0.2343 0.5089 0.3035 1.0 H H7 4 0.3123 0.5001 0.7553 1.0 H H8 4 0.3410 0.7478 0.9390 1.0 H H9 4 0.3641 0.0044 0.9355 1.0 H H10 4 0.3900 0.0063 0.7450 1.0 H H11 4 0.4009 0.6965 0.3057 1.0 H H12 4 0.4346 0.5193 0.0418 1.0 H H13 4 0.4447 0.6657 0.4729 1.0 H H14 4 0.4455 0.0536 0.6329 1.0 H H15 4 0.4815 0.1143 0.3917 1.0 H H16 4 0.4841 0.6352 0.2626 1.0 C C17 4 0.0113 0.6277 0.3662 1.0 C C18 4 0.0404 0.7399 0.8106 1.0 C C19 4 0.0672 0.0452 0.8984 1.0 C C20 4 0.1231 0.7163 0.2878 1.0 C C21 4 0.1509 0.0905 0.8776 1.0 C C22 4 0.1520 0.5779 0.0617 1.0 C C23 4 0.1781 0.5402 0.3203 1.0 C C24 4 0.2111 0.1214 0.5697 1.0 C C25 4 0.2472 0.2438 0.5176 1.0 C C26 4 0.2867 0.1061 0.1400 1.0 C C27 4 0.2995 0.0755 0.0625 1.0 C C28 4 0.3229 0.5281 0.7035 1.0 C C29 4 0.3560 0.5993 0.5476 1.0 C C30 4 0.3756 0.7064 0.6883 1.0 C C31 4 0.3784 0.6310 0.4667 1.0 C C32 4 0.3926 0.7410 0.6111 1.0 C C33 4 0.4162 0.6414 0.2564 1.0 C C34 4 0.4531 0.5680 0.0973 1.0 S S35 4 0.2170 0.1690 0.4164 1.0 O O36 4 0.2332 0.2083 0.6448 1.0 O O37 4 0.2996 0.1670 0.3794 1.0 F F38 4 0.0390 0.1775 0.9520 1.0 ]
[0.502,0.348,0.307,0.507,0.877,0.22,0.725,0.686,0.62,0.259,0.326,0.235,0.342,0.405,0.54,0.874,0.4,0.971,0.334,0.508,1.0,0.741,0.682,0.662,0.337,0.335,0.325,0.325,0.313,0.312,0.307,0.281,0.253,0.244,0.21,0.206,0.201,0.2,0.198,0.191]
COD
2214559
C25H18N2O6Sn
data_[Sn4H72C100N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.5835] _cell_length_b [11.8399] _cell_length_c [29.0173] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3170] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SnH18C25(NO3)2] _chemical_formula_sum '[Sn4 H72 C100 N8 O24]' _cell_volume [2243.4211] _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 0.1288 0.7057 0.9122 1.0 H H1 4 0.0514 0.0540 0.8052 1.0 H H2 4 0.0686 0.6375 0.3227 1.0 H H3 4 0.0937 0.1874 0.8642 1.0 H H4 4 0.1344 0.1053 0.4349 1.0 H H5 4 0.1367 0.1578 0.2743 1.0 H H6 4 0.1481 0.5430 0.2264 1.0 H H7 4 0.1497 0.1297 0.9410 1.0 H H8 4 0.1514 0.1030 0.6734 1.0 H H9 4 0.1541 0.1339 0.5142 1.0 H H10 4 0.1603 0.5616 0.4592 1.0 H H11 4 0.1715 0.6275 0.1125 1.0 H H12 4 0.3840 0.6168 0.6242 1.0 H H13 4 0.4251 0.5243 0.8801 1.0 H H14 4 0.4261 0.1213 0.3272 1.0 H H15 4 0.4466 0.7086 0.0012 1.0 H H16 4 0.4489 0.2454 0.1867 1.0 H H17 4 0.4621 0.6790 0.0804 1.0 H H18 4 0.4843 0.0891 0.2356 1.0 C C19 4 0.0176 0.1259 0.4477 1.0 C C20 4 0.0296 0.1429 0.4955 1.0 C C21 4 0.0334 0.5301 0.2048 1.0 C C22 4 0.0354 0.0580 0.6729 1.0 C C23 4 0.0743 0.0307 0.8360 1.0 C C24 4 0.0835 0.5846 0.3465 1.0 C C25 4 0.0992 0.1108 0.8714 1.0 C C26 4 0.1150 0.6206 0.3928 1.0 C C27 4 0.1322 0.0763 0.9173 1.0 C C28 4 0.1363 0.5791 0.8600 1.0 C C29 4 0.1371 0.0983 0.2953 1.0 C C30 4 0.1393 0.5389 0.4283 1.0 C C31 4 0.1449 0.6734 0.9847 1.0 C C32 4 0.1649 0.6392 0.0806 1.0 C C33 4 0.3088 0.5109 0.8590 1.0 C C34 4 0.3097 0.0767 0.3272 1.0 C C35 4 0.3292 0.6874 0.0138 1.0 C C36 4 0.3384 0.6700 0.0614 1.0 C C37 4 0.3747 0.2354 0.5972 1.0 C C38 4 0.3789 0.0502 0.1087 1.0 C C39 4 0.3959 0.1593 0.1263 1.0 C C40 4 0.3965 0.5443 0.6366 1.0 C C41 4 0.4338 0.5263 0.6840 1.0 C C42 4 0.4358 0.1730 0.1742 1.0 C C43 4 0.4562 0.0801 0.2036 1.0 N N44 4 0.3405 0.0330 0.0577 1.0 N N45 4 0.4504 0.6246 0.7148 1.0 O O46 4 0.2108 0.1811 0.5954 1.0 O O47 4 0.2851 0.1153 0.0340 1.0 O O48 4 0.3619 0.5621 0.5430 1.0 O O49 4 0.3845 0.7155 0.6993 1.0 O O50 4 0.4701 0.1099 0.7450 1.0 O O51 4 0.4734 0.7001 0.9207 1.0 ]
[0.303,0.252,0.317,0.486,0.495,0.626,0.462,0.107,0.624,0.137,0.423,0.522,0.497,0.265,0.385,0.171,0.458,0.57,0.16,0.531,1.0,0.273,0.267,0.254,0.228,0.226,0.213,0.203,0.188,0.18,0.177,0.177,0.173,0.169,0.164,0.161,0.16,0.159,0.157,0.156]
COD
2202794
C17H16F2N2O4S2
data_[H64C68S8N8O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [13.8591] _cell_length_b [10.8218] _cell_length_c [14.9629] _cell_angle_alpha [90.0000] _cell_angle_beta [122.5100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H16C17S2N2(O2F)2] _chemical_formula_sum '[H64 C68 S8 N8 O16 F8]' _cell_volume [1892.4805] _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 0.0340 0.1420 0.2110 1.0 H H1 4 0.0540 0.6640 0.8060 1.0 H H2 4 0.0560 0.7290 0.5800 1.0 H H3 4 0.1230 0.6610 0.0720 1.0 H H4 4 0.1450 0.0930 0.5330 1.0 H H5 4 0.1640 0.5510 0.6960 1.0 H H6 4 0.2540 0.5160 0.6610 1.0 H H7 4 0.2750 0.0060 0.9510 1.0 H H8 4 0.2800 0.1990 0.5130 1.0 H H9 4 0.3030 0.2260 0.8270 1.0 H H10 4 0.3200 0.6530 0.1580 1.0 H H11 4 0.3650 0.7100 0.6520 1.0 H H12 4 0.3670 0.6810 0.4700 1.0 H H13 4 0.4470 0.1740 0.3120 1.0 H H14 4 0.4540 0.5740 0.8060 1.0 H H15 4 0.4789 0.6220 0.9143 1.0 C C16 4 0.0500 0.6547 0.3292 1.0 C C17 4 0.0988 0.7321 0.8360 1.0 C C18 4 0.1196 0.5556 0.3756 1.0 C C19 4 0.1209 0.7430 0.0941 1.0 C C20 4 0.2065 0.1455 0.5879 1.0 C C21 4 0.2166 0.7221 0.8889 1.0 C C22 4 0.2172 0.1562 0.6841 1.0 C C23 4 0.2197 0.7019 0.6552 1.0 C C24 4 0.2295 0.5748 0.6994 1.0 C C25 4 0.2366 0.5621 0.4270 1.0 C C26 4 0.2860 0.6754 0.4334 1.0 C C27 4 0.2869 0.2031 0.5756 1.0 C C28 4 0.3029 0.2199 0.7675 1.0 C C29 4 0.3314 0.7415 0.1844 1.0 C C30 4 0.3735 0.2309 0.1571 1.0 C C31 4 0.3835 0.2211 0.2547 1.0 C C32 4 0.4263 0.6232 0.8402 1.0 S S33 4 0.2792 0.5771 0.8990 1.0 S S34 4 0.4779 0.1602 0.1406 1.0 N N35 4 0.3179 0.5694 0.8133 1.0 N N36 4 0.4093 0.7487 0.3012 1.0 O O37 4 0.1915 0.0138 0.3660 1.0 O O38 4 0.3820 0.5693 0.0014 1.0 O O39 4 0.4356 0.1652 0.0300 1.0 O O40 4 0.4903 0.5444 0.3054 1.0 F F41 4 0.0731 0.0555 0.8722 1.0 F F42 4 0.1370 0.0984 0.6956 1.0 ]
[0.273,0.285,0.202,0.333,0.365,0.383,0.314,0.222,0.392,0.273,0.225,0.252,0.12,0.252,0.156,0.553,0.292,0.383,0.24,0.632,1.0,0.776,0.64,0.585,0.519,0.503,0.497,0.434,0.38,0.37,0.332,0.27,0.26,0.24,0.233,0.216,0.199,0.197,0.197,0.19]
COD
2234615
C16H14N4
data_[H56C64N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [8.4295] _cell_length_b [9.9240] _cell_length_c [15.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H7(C4N)2] _chemical_formula_sum '[H56 C64 N16]' _cell_volume [1284.1780] _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 0.0247 0.7299 0.6581 1.0 H H1 8 0.0533 0.6316 0.4822 1.0 H H2 8 0.0860 0.6934 0.8463 1.0 H H3 8 0.0908 0.5068 0.4231 1.0 H H4 8 0.1856 0.1824 0.2643 1.0 H H5 8 0.1935 0.1916 0.5498 1.0 H H6 8 0.2416 0.5449 0.7667 1.0 C C7 8 0.0040 0.6781 0.1575 1.0 C C8 8 0.0631 0.6017 0.8450 1.0 C C9 8 0.0649 0.0486 0.6101 1.0 C C10 8 0.0726 0.5353 0.4827 1.0 C C11 8 0.0992 0.5897 0.1102 1.0 C C12 8 0.1215 0.1251 0.2968 1.0 C C13 8 0.1552 0.5126 0.7981 1.0 C C14 8 0.2178 0.5075 0.5350 1.0 N N15 8 0.1838 0.1072 0.5613 1.0 N N16 8 0.2367 0.6129 0.0622 1.0 ]
[0.283,0.198,0.247,0.321,0.534,0.35,0.173,0.458,0.128,0.237,0.267,0.582,0.166,0.402,0.348,0.328,0.574,0.407,0.646,0.598,1.0,0.843,0.597,0.359,0.282,0.196,0.156,0.153,0.147,0.137,0.125,0.122,0.109,0.107,0.105,0.078,0.071,0.071,0.07,0.059]
COD
2225833
C27H32N2O10
data_[H64C54N4O20] loop_ _atom_type_symbol _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 [8.8083] _cell_length_b [8.8802] _cell_length_c [19.8800] _cell_angle_alpha [93.6500] _cell_angle_beta [93.5500] _cell_angle_gamma [119.4500] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H32C27(NO5)2] _chemical_formula_sum '[H64 C54 N4 O20]' _cell_volume [1343.5295] _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 0.0126 0.6832 0.2801 1.0 H H1 2 0.0330 0.2170 0.1981 1.0 H H2 2 0.0390 0.8340 0.0787 1.0 H H3 2 0.0654 0.0958 0.3409 1.0 H H4 2 0.0790 0.6680 0.5509 1.0 H H5 2 0.1220 0.5999 0.2495 1.0 H H6 2 0.1590 0.8110 0.5000 1.0 H H7 2 0.1687 0.7961 0.9232 1.0 H H8 2 0.1710 0.0740 0.9562 1.0 H H9 2 0.1722 0.5240 0.0679 1.0 H H10 2 0.1940 0.5434 0.9228 1.0 H H11 2 0.2160 0.6830 0.7045 1.0 H H12 2 0.2190 0.5360 0.4244 1.0 H H13 2 0.2209 0.7791 0.2980 1.0 H H14 2 0.2264 0.9838 0.6901 1.0 H H15 2 0.2710 0.6394 0.8569 1.0 H H16 2 0.2839 0.3921 0.8445 1.0 H H17 2 0.3025 0.8181 0.9863 1.0 H H18 2 0.3150 0.2191 0.4149 1.0 H H19 2 0.3155 0.0925 0.3535 1.0 H H20 2 0.3440 0.1550 0.0074 1.0 H H21 2 0.3511 0.7598 0.1481 1.0 H H22 2 0.3568 0.5309 0.6793 1.0 H H23 2 0.3755 0.9123 0.9201 1.0 H H24 2 0.3759 0.1974 0.8093 1.0 H H25 2 0.3844 0.3474 0.5589 1.0 H H26 2 0.3894 0.4890 0.3076 1.0 H H27 2 0.4068 0.7597 0.5820 1.0 H H28 2 0.4210 0.0417 0.1842 1.0 H H29 2 0.4521 0.2049 0.6395 1.0 H H30 2 0.4950 0.9644 0.5771 1.0 H H31 2 0.4963 0.8396 0.5157 1.0 C C32 2 0.0162 0.9222 0.4102 1.0 C C33 2 0.0254 0.9942 0.6384 1.0 C C34 2 0.0895 0.5668 0.3495 1.0 C C35 2 0.0916 0.3115 0.5060 1.0 C C36 2 0.1133 0.6658 0.2890 1.0 C C37 2 0.1162 0.0232 0.1487 1.0 C C38 2 0.1187 0.2132 0.5592 1.0 C C39 2 0.1992 0.0417 0.6569 1.0 C C40 2 0.2104 0.2785 0.0102 1.0 C C41 2 0.2520 0.2791 0.2368 1.0 C C42 2 0.2621 0.1450 0.1996 1.0 C C43 2 0.2822 0.5397 0.0859 1.0 C C44 2 0.2832 0.8079 0.9368 1.0 C C45 2 0.2879 0.6502 0.9070 1.0 C C46 2 0.2923 0.2572 0.5790 1.0 C C47 2 0.3244 0.1140 0.4035 1.0 C C48 2 0.3330 0.4203 0.0639 1.0 C C49 2 0.3334 0.1731 0.6270 1.0 C C50 2 0.3885 0.6807 0.1332 1.0 C C51 2 0.3952 0.4108 0.8621 1.0 C C52 2 0.3953 0.3983 0.2821 1.0 C C53 2 0.4145 0.1330 0.2090 1.0 C C54 2 0.4446 0.7482 0.7461 1.0 C C55 2 0.4500 0.2948 0.8414 1.0 C C56 2 0.4541 0.6141 0.7098 1.0 C C57 2 0.4964 0.4451 0.0913 1.0 C C58 2 0.4966 0.1398 0.4349 1.0 N N59 2 0.0695 0.7242 0.5154 1.0 N N60 2 0.2409 0.1508 0.9913 1.0 O O61 2 0.0150 0.9619 0.8640 1.0 O O62 2 0.0548 0.5463 0.6375 1.0 O O63 2 0.0803 0.2836 0.9839 1.0 O O64 2 0.1078 0.2985 0.2316 1.0 O O65 2 0.1371 0.9011 0.1173 1.0 O O66 2 0.1860 0.9658 0.4302 1.0 O O67 2 0.2228 0.4277 0.4825 1.0 O O68 2 0.2357 0.6100 0.3870 1.0 O O69 2 0.2988 0.7665 0.7400 1.0 O O70 2 0.4582 0.6751 0.9301 1.0 ]
[0.281,0.269,0.309,0.277,0.587,0.347,0.143,0.234,0.577,0.24,0.186,0.129,0.282,0.627,0.42,0.582,0.477,0.421,0.577,0.64,1.0,0.983,0.969,0.555,0.411,0.306,0.275,0.272,0.255,0.253,0.249,0.247,0.236,0.227,0.219,0.218,0.197,0.191,0.189,0.184]
COD
2242994
C20H28Cl10Ga2Sn2
data_[Ga2Sn2H28C20Cl10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.7572] _cell_length_b [9.1310] _cell_length_c [11.2966] _cell_angle_alpha [85.4240] _cell_angle_beta [72.8050] _cell_angle_gamma [86.8860] _symmetry_Int_Tables_number [2] _chemical_formula_structural [GaSnH14(C2Cl)5] _chemical_formula_sum '[Ga2 Sn2 H28 C20 Cl10]' _cell_volume [859.7261] _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 [ Ga Ga0 2 0.2190 0.5869 0.6738 1.0 Sn Sn1 2 0.4780 0.8340 0.3981 1.0 H H2 2 0.0489 0.9461 0.2194 1.0 H H3 2 0.0686 0.8743 0.3466 1.0 H H4 2 0.0762 0.0469 0.3186 1.0 H H5 2 0.1428 0.7148 0.1856 1.0 H H6 2 0.1563 0.1603 0.9022 1.0 H H7 2 0.1633 0.9871 0.9261 1.0 H H8 2 0.1792 0.0891 0.0286 1.0 H H9 2 0.2748 0.6724 0.0625 1.0 H H10 2 0.2831 0.3159 0.9861 1.0 H H11 2 0.2834 0.6011 0.1929 1.0 H H12 2 0.3295 0.1334 0.2755 1.0 H H13 2 0.3974 0.8787 0.8107 1.0 H H14 2 0.4261 0.4138 0.9057 1.0 H H15 2 0.4347 0.3320 0.0327 1.0 C C16 2 0.1028 0.9527 0.2824 1.0 C C17 2 0.2046 0.0785 0.9400 1.0 C C18 2 0.2551 0.6895 0.1495 1.0 C C19 2 0.2818 0.9382 0.2237 1.0 C C20 2 0.3557 0.8147 0.1609 1.0 C C21 2 0.3774 0.0506 0.2330 1.0 C C22 2 0.3829 0.0773 0.8831 1.0 C C23 2 0.3983 0.3255 0.9602 1.0 C C24 2 0.4589 0.9565 0.8188 1.0 C C25 2 0.4772 0.1935 0.8922 1.0 Cl Cl26 2 0.0943 0.6801 0.8458 1.0 Cl Cl27 2 0.1377 0.6740 0.5184 1.0 Cl Cl28 2 0.1986 0.3500 0.6905 1.0 Cl Cl29 2 0.2988 0.0149 0.5591 1.0 Cl Cl30 2 0.4758 0.6367 0.6257 1.0 ]
[0.359,0.517,0.397,0.353,0.431,0.393,0.162,0.323,0.357,0.564,0.525,0.372,0.317,0.428,0.126,0.357,0.275,0.48,0.202,0.341,1.0,0.947,0.86,0.844,0.82,0.785,0.77,0.72,0.704,0.697,0.684,0.671,0.662,0.657,0.65,0.643,0.628,0.626,0.603,0.597]
COD
2210109
C8H9BrO3S
data_[H72C64S8Br8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [10.1723] _cell_length_b [10.3446] _cell_length_c [17.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H9C8SBrO3] _chemical_formula_sum '[H72 C64 S8 Br8 O24]' _cell_volume [1854.9447] _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 0.0546 0.1861 0.2819 1.0 H H1 8 0.0596 0.5851 0.2299 1.0 H H2 8 0.0790 0.1460 0.4360 1.0 H H3 8 0.0890 0.6460 0.9630 1.0 H H4 8 0.1841 0.5267 0.7184 1.0 H H5 8 0.1864 0.1213 0.5767 1.0 H H6 8 0.1890 0.1690 0.0290 1.0 H H7 8 0.1929 0.6066 0.5206 1.0 H H8 8 0.2095 0.1347 0.7047 1.0 C C9 8 0.0153 0.6633 0.0686 1.0 C C10 8 0.0398 0.6737 0.2160 1.0 C C11 8 0.0904 0.7027 0.1384 1.0 C C12 8 0.1028 0.6597 0.0135 1.0 C C13 8 0.1325 0.6509 0.6318 1.0 C C14 8 0.1969 0.6175 0.7069 1.0 C C15 8 0.2274 0.6545 0.5635 1.0 C C16 8 0.2307 0.6977 0.0478 1.0 S S17 8 0.1209 0.7163 0.7784 1.0 Br Br18 8 0.0212 0.0399 0.8841 1.0 O O19 8 0.0248 0.6418 0.8192 1.0 O O20 8 0.2182 0.6473 0.1250 1.0 O O21 8 0.2197 0.7182 0.3218 1.0 ]
[0.216,0.295,0.312,0.273,0.308,0.224,0.455,0.392,0.422,0.355,0.42,0.194,0.587,0.729,0.297,0.703,0.438,0.324,0.496,0.534,1.0,0.69,0.684,0.62,0.572,0.548,0.541,0.529,0.518,0.477,0.439,0.428,0.415,0.383,0.383,0.357,0.331,0.316,0.295,0.28]
COD
2241880
C12H10O4
data_[H40C48O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.1179] _cell_length_b [5.7243] _cell_length_c [15.3275] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8810] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H5(C3O)2] _chemical_formula_sum '[H40 C48 O16]' _cell_volume [1059.3593] _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 0.0362 0.6324 0.8045 1.0 H H1 4 0.1198 0.7150 0.0742 1.0 H H2 4 0.1527 0.1743 0.7025 1.0 H H3 4 0.2298 0.6985 0.3497 1.0 H H4 4 0.2306 0.0022 0.1422 1.0 H H5 4 0.3242 0.5871 0.1572 1.0 H H6 4 0.4194 0.6252 0.2317 1.0 H H7 4 0.4264 0.0817 0.6654 1.0 H H8 4 0.4356 0.6095 0.6192 1.0 H H9 4 0.4424 0.6839 0.0529 1.0 C C10 4 0.0055 0.7361 0.3286 1.0 C C11 4 0.0255 0.1292 0.9043 1.0 C C12 4 0.0749 0.5644 0.3688 1.0 C C13 4 0.0883 0.6550 0.5988 1.0 C C14 4 0.1073 0.2114 0.1754 1.0 C C15 4 0.1540 0.0169 0.1392 1.0 C C16 4 0.1941 0.5719 0.3728 1.0 C C17 4 0.2013 0.1982 0.4509 1.0 C C18 4 0.2525 0.1036 0.9100 1.0 C C19 4 0.4026 0.5768 0.1721 1.0 C C20 4 0.4154 0.2272 0.3689 1.0 C C21 4 0.4614 0.7315 0.1130 1.0 O O22 4 0.0885 0.1950 0.4446 1.0 O O23 4 0.2498 0.0406 0.4889 1.0 O O24 4 0.3618 0.1032 0.3191 1.0 O O25 4 0.3675 0.1042 0.9168 1.0 ]
[0.259,0.342,0.278,0.158,0.215,0.277,0.234,0.328,0.437,0.312,0.371,0.19,0.738,0.412,0.328,0.385,0.508,0.449,0.172,0.312,1.0,0.608,0.577,0.484,0.471,0.468,0.404,0.4,0.396,0.373,0.295,0.274,0.245,0.218,0.214,0.212,0.203,0.164,0.153,0.151]
COD
2222725
C7H10N2O2S
data_[H80C56S8N16O16] loop_ _atom_type_symbol _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 [Iba2] _cell_length_a [10.6790] _cell_length_b [22.4310] _cell_length_c [7.1980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [45] _chemical_formula_structural [H10C7S(NO)2] _chemical_formula_sum '[H80 C56 S8 N16 O16]' _cell_volume [1724.2136] _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 0.0003 0.7662 0.8367 1.0 H H1 8 0.0127 0.4314 0.9089 1.0 H H2 8 0.0458 0.3299 0.9098 1.0 H H3 8 0.0790 0.4580 0.2604 1.0 H H4 8 0.0810 0.9245 0.4123 1.0 H H5 8 0.1270 0.4445 0.4618 1.0 H H6 8 0.1362 0.0189 0.8419 1.0 H H7 8 0.1468 0.8372 0.6962 1.0 H H8 8 0.1767 0.2118 0.6017 1.0 H H9 8 0.2329 0.3169 0.6125 1.0 C C10 8 0.0289 0.3219 0.3483 1.0 C C11 8 0.0561 0.2639 0.3042 1.0 C C12 8 0.0720 0.4315 0.3644 1.0 C C13 8 0.1078 0.3696 0.3053 1.0 C C14 8 0.1677 0.2494 0.2103 1.0 C C15 8 0.2206 0.3545 0.2132 1.0 C C16 8 0.2493 0.7037 0.6649 1.0 S S17 8 0.1699 0.9098 0.1467 1.0 N N18 8 0.1216 0.9437 0.3282 1.0 N N19 8 0.1976 0.1911 0.1676 1.0 O O20 8 0.0633 0.1210 0.5690 1.0 O O21 8 0.2333 0.0467 0.5348 1.0 ]
[0.384,0.234,0.32,0.175,0.417,0.507,0.969,0.464,0.204,0.421,0.324,0.636,0.511,0.313,0.31,0.477,0.53,0.289,0.804,0.293,1.0,0.925,0.913,0.743,0.604,0.465,0.376,0.336,0.323,0.316,0.307,0.305,0.289,0.242,0.23,0.219,0.205,0.198,0.181,0.176]
COD
1552940
C69H50Cl2O8S2
data_[H100C138S4Cl4O16] loop_ _atom_type_symbol _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 [13.7369] _cell_length_b [13.8077] _cell_length_c [16.4824] _cell_angle_alpha [78.4420] _cell_angle_beta [68.2110] _cell_angle_gamma [80.2160] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H50C69S2(ClO4)2] _chemical_formula_sum '[H100 C138 S4 Cl4 O16]' _cell_volume [2828.3473] _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 0.0219 0.5226 0.3181 1.0 H H1 2 0.0306 0.1121 0.2884 1.0 H H2 2 0.0437 0.3987 0.2387 1.0 H H3 2 0.0494 0.9588 0.6422 1.0 H H4 2 0.0633 0.8742 0.1101 1.0 H H5 2 0.0644 0.2448 0.0791 1.0 H H6 2 0.0667 0.8447 0.6370 1.0 H H7 2 0.0781 0.4105 0.8867 1.0 H H8 2 0.0812 0.2942 0.4063 1.0 H H9 2 0.0857 0.8423 0.3060 1.0 H H10 2 0.0943 0.3574 0.5859 1.0 H H11 2 0.0944 0.1350 0.6325 1.0 H H12 2 0.0995 0.6822 0.5324 1.0 H H13 2 0.1006 0.6710 0.7560 1.0 H H14 2 0.1109 0.0608 0.7914 1.0 H H15 2 0.1206 0.3100 0.1125 1.0 H H16 2 0.1451 0.0665 0.4282 1.0 H H17 2 0.1633 0.1309 0.9796 1.0 H H18 2 0.1805 0.2680 0.0233 1.0 H H19 2 0.1824 0.6221 0.2672 0.33 H H20 2 0.1961 0.5280 0.2251 0.33 H H21 2 0.2132 0.9828 0.9257 1.0 H H22 2 0.2261 0.9362 0.3550 1.0 H H23 2 0.2272 0.9206 0.5679 1.0 H H24 2 0.2315 0.0031 0.1938 1.0 H H25 2 0.2327 0.8201 0.8095 1.0 H H26 2 0.2450 0.6222 0.2942 0.391 H H27 2 0.2537 0.3431 0.7872 1.0 H H28 2 0.2659 0.7304 0.4710 1.0 H H29 2 0.2667 0.6146 0.6740 1.0 H H30 2 0.2731 0.6315 0.4352 1.0 H H31 2 0.2763 0.4891 0.1711 0.279 H H32 2 0.2788 0.8544 0.1408 1.0 H H33 2 0.2832 0.0790 0.7117 1.0 H H34 2 0.3308 0.2733 0.2053 1.0 H H35 2 0.3548 0.2202 0.7090 1.0 H H36 2 0.3561 0.7074 0.3830 1.0 H H37 2 0.3625 0.5295 0.1940 0.279 H H38 2 0.3630 0.5813 0.2434 0.391 H H39 2 0.3769 0.4429 0.0136 1.0 H H40 2 0.3859 0.1213 0.1548 1.0 H H41 2 0.3869 0.4919 0.5774 1.0 H H42 2 0.3945 0.1608 0.9156 1.0 H H43 2 0.4047 0.5650 0.7662 1.0 H H44 2 0.4067 0.9014 0.3074 1.0 H H45 2 0.4083 0.9031 0.5138 1.0 H H46 2 0.4119 0.8058 0.7557 1.0 H H47 2 0.4295 0.2887 0.9703 1.0 H H48 2 0.4443 0.9137 0.9337 1.0 H H49 2 0.4460 0.3888 0.1687 1.0 H H50 2 0.4553 0.4104 0.7233 1.0 H H51 2 0.4791 0.1008 0.8447 1.0 H H52 2 0.4862 0.8481 0.0951 1.0 H H53 2 0.4909 0.9943 0.6759 1.0 C C54 2 0.0237 0.5777 0.7272 1.0 C C55 2 0.0352 0.8171 0.1111 1.0 C C56 2 0.0370 0.5031 0.6808 1.0 C C57 2 0.0422 0.8935 0.6762 1.0 C C58 2 0.0480 0.2665 0.4646 1.0 C C59 2 0.0509 0.3534 0.8864 1.0 C C60 2 0.0521 0.8143 0.3641 1.0 C C61 2 0.0523 0.6591 0.0670 1.0 C C62 2 0.0558 0.1720 0.5987 1.0 C C63 2 0.0605 0.7190 0.4988 1.0 C C64 2 0.0721 0.1927 0.8395 1.0 C C65 2 0.0990 0.7444 0.0645 1.0 C C66 2 0.1087 0.2121 0.5121 1.0 C C67 2 0.1107 0.6193 0.7243 1.0 C C68 2 0.1108 0.7592 0.4127 1.0 C C69 2 0.1161 0.2789 0.8379 1.0 C C70 2 0.1305 0.2547 0.0821 1.0 C C71 2 0.1384 0.1181 0.7908 1.0 C C72 2 0.1384 0.4635 0.6307 1.0 C C73 2 0.1529 0.3834 0.5850 1.0 C C74 2 0.1875 0.0754 0.0120 1.0 C C75 2 0.1939 0.0821 0.0913 1.0 C C76 2 0.2095 0.5854 0.6759 1.0 C C77 2 0.2114 0.8711 0.6943 1.0 C C78 2 0.2124 0.7379 0.0110 1.0 C C79 2 0.2169 0.9864 0.9802 1.0 C C80 2 0.2182 0.0549 0.4085 1.0 C C81 2 0.2237 0.2870 0.7883 1.0 C C82 2 0.2252 0.1979 0.4747 1.0 C C83 2 0.2265 0.5059 0.6282 1.0 C C84 2 0.2278 0.9990 0.1394 1.0 C C85 2 0.2299 0.5629 0.2512 0.33 C C86 2 0.2411 0.1287 0.7434 1.0 C C87 2 0.2493 0.6465 0.9764 1.0 C C88 2 0.2513 0.3430 0.5396 1.0 C C89 2 0.2519 0.9020 0.0269 1.0 C C90 2 0.2562 0.9101 0.1076 1.0 C C91 2 0.2642 0.8965 0.6062 1.0 C C92 2 0.2665 0.9770 0.3651 1.0 C C93 2 0.2680 0.8372 0.7493 1.0 C C94 2 0.2772 0.1193 0.4247 1.0 C C95 2 0.2836 0.7007 0.4188 1.0 C C96 2 0.2837 0.8059 0.9914 1.0 C C97 2 0.2841 0.2136 0.7420 1.0 C C98 2 0.2864 0.2569 0.4904 1.0 C C99 2 0.2880 0.5232 0.2124 0.279 C C100 2 0.2897 0.5696 0.2624 0.391 C C101 2 0.3276 0.4654 0.5803 1.0 C C102 2 0.3379 0.3869 0.5382 1.0 C C103 2 0.3509 0.6201 0.9257 1.0 C C104 2 0.3732 0.8861 0.5741 1.0 C C105 2 0.3750 0.9569 0.3352 1.0 C C106 2 0.3753 0.8283 0.7169 1.0 C C107 2 0.3850 0.5212 0.8955 1.0 C C108 2 0.3888 0.1006 0.3918 1.0 C C109 2 0.3900 0.7833 0.9371 1.0 C C110 2 0.3929 0.4370 0.9547 1.0 C C111 2 0.3976 0.2373 0.4556 1.0 C C112 2 0.4006 0.2593 0.1698 1.0 C C113 2 0.4092 0.5096 0.8078 1.0 C C114 2 0.4241 0.3443 0.9290 1.0 C C115 2 0.4244 0.6913 0.9050 1.0 C C116 2 0.4313 0.8518 0.6278 1.0 C C117 2 0.4336 0.1682 0.1392 1.0 C C118 2 0.4361 0.0182 0.3465 1.0 C C119 2 0.4396 0.4170 0.7820 1.0 C C120 2 0.4471 0.3341 0.8426 1.0 C C121 2 0.4515 0.1628 0.4072 1.0 C C122 2 0.4651 0.8528 0.9131 1.0 C C123 2 0.4654 0.1576 0.8741 1.0 C C124 2 0.4694 0.3280 0.1481 1.0 S S125 2 0.1442 0.5726 0.0063 1.0 S S126 2 0.4582 0.3246 0.4816 1.0 Cl Cl127 2 0.2545 0.5556 0.1757 0.391 Cl Cl128 2 0.2670 0.4546 0.3227 0.391 Cl Cl129 2 0.2157 0.6368 0.2187 0.279 Cl Cl130 2 0.2420 0.4615 0.3172 0.279 Cl Cl131 2 0.2223 0.4901 0.3503 0.33 Cl Cl132 2 0.3358 0.6060 0.1648 0.33 O O133 2 0.1039 0.8774 0.7329 1.0 O O134 2 0.1225 0.5637 0.9301 1.0 O O135 2 0.1574 0.4839 0.0643 1.0 O O136 2 0.1691 0.1674 0.1285 1.0 O O137 2 0.2177 0.7494 0.3696 1.0 O O138 2 0.4785 0.2448 0.8113 1.0 O O139 2 0.4847 0.6139 0.5967 1.0 O O140 2 0.4885 0.7200 0.4581 1.0 ]
[0.211,0.32,0.203,0.262,0.202,0.294,0.195,0.234,0.31,0.294,0.238,0.251,0.253,0.264,0.186,0.54,0.288,0.226,0.13,0.297,1.0,0.511,0.316,0.278,0.246,0.197,0.171,0.17,0.167,0.161,0.161,0.148,0.128,0.126,0.118,0.111,0.106,0.095,0.092,0.083]
COD
2210955
C6H12CuN6O10
data_[Cu1H12C6N6O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8515] _cell_length_b [7.0698] _cell_length_c [7.4611] _cell_angle_alpha [89.6610] _cell_angle_beta [69.4880] _cell_angle_gamma [73.4820] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CuH12C6(N3O5)2] _chemical_formula_sum '[Cu1 H12 C6 N6 O10]' _cell_volume [322.7512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1.0 H H1 2 0.0017 0.1322 0.5772 1.0 H H2 2 0.0561 0.3945 0.1430 1.0 H H3 2 0.1760 0.4101 0.2850 1.0 H H4 2 0.2019 0.6773 0.4015 1.0 H H5 2 0.4456 0.0765 0.8355 1.0 H H6 2 0.4815 0.7954 0.3412 1.0 C C7 2 0.0589 0.6576 0.2034 1.0 C C8 2 0.1291 0.7710 0.3287 1.0 C C9 2 0.2834 0.8793 0.2109 1.0 N N10 2 0.0907 0.4671 0.2192 1.0 N N11 2 0.4294 0.6977 0.6930 1.0 N N12 2 0.4614 0.8656 0.2448 1.0 O O13 2 0.0360 0.2532 0.9040 1.0 O O14 2 0.2384 0.9871 0.0862 1.0 O O15 2 0.2567 0.8283 0.6957 1.0 O O16 2 0.3967 0.3276 0.4517 1.0 O O17 2 0.4290 0.5973 0.8284 1.0 ]
[0.348,0.471,0.454,0.335,0.401,0.322,0.554,0.847,0.427,0.544,0.74,0.851,0.68,0.324,0.659,0.595,0.595,0.694,0.518,0.202,1.0,0.979,0.972,0.696,0.586,0.571,0.55,0.533,0.513,0.512,0.503,0.503,0.5,0.466,0.465,0.464,0.452,0.434,0.43,0.428]
COD
2200469
C26H24As2
data_[As4H48C52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0780] _cell_length_b [5.7610] _cell_length_c [21.6684] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9987] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AsH12C13] _chemical_formula_sum '[As4 H48 C52]' _cell_volume [1099.5652] _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 [ As As0 4 0.3480 0.7194 0.5515 1.0 H H1 4 0.0350 0.6011 0.9422 1.0 H H2 4 0.0508 0.1559 0.8316 1.0 H H3 4 0.1472 0.7031 0.3721 1.0 H H4 4 0.1572 0.6818 0.1390 1.0 H H5 4 0.1730 0.2411 0.0275 1.0 H H6 4 0.2012 0.1972 0.7144 1.0 H H7 4 0.2181 0.5132 0.7826 1.0 H H8 4 0.3504 0.0770 0.9683 1.0 H H9 4 0.3663 0.6164 0.2421 1.0 H H10 4 0.4036 0.5202 0.8786 1.0 H H11 4 0.4440 0.1750 0.0357 1.0 H H12 4 0.4495 0.1132 0.1618 1.0 C C13 4 0.0040 0.2474 0.5743 1.0 C C14 4 0.0051 0.0753 0.8604 1.0 C C15 4 0.0625 0.6375 0.3843 1.0 C C16 4 0.1183 0.6724 0.6220 1.0 C C17 4 0.1277 0.1583 0.0561 1.0 C C18 4 0.1856 0.5559 0.5792 1.0 C C19 4 0.2760 0.1988 0.7536 1.0 C C20 4 0.2863 0.1136 0.2939 1.0 C C21 4 0.3740 0.0128 0.7699 1.0 C C22 4 0.3964 0.1098 0.3511 1.0 C C23 4 0.4263 0.0362 0.0079 1.0 C C24 4 0.4837 0.0151 0.8271 1.0 C C25 4 0.4966 0.2035 0.8682 1.0 ]
[0.291,0.358,0.213,0.564,0.519,0.478,0.42,0.374,0.477,0.629,0.42,0.433,0.581,0.591,0.477,0.74,0.157,0.546,0.327,0.127,1.0,0.801,0.678,0.497,0.404,0.36,0.322,0.305,0.285,0.27,0.261,0.251,0.25,0.25,0.245,0.243,0.243,0.243,0.242,0.238]
COD
2210629
C18H14Cl2N2O4
data_[H56C72N8Cl8O16] loop_ _atom_type_symbol _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 [7.4910] _cell_length_b [15.6130] _cell_length_c [15.1000] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H7C9NClO2] _chemical_formula_sum '[H56 C72 N8 Cl8 O16]' _cell_volume [1765.9568] _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 0.0226 0.2378 0.0046 1.0 H H1 4 0.1074 0.6074 0.5225 1.0 H H2 4 0.1317 0.5557 0.0511 1.0 H H3 4 0.1583 0.5444 0.6969 1.0 H H4 4 0.2050 0.5800 0.2644 1.0 H H5 4 0.2637 0.5014 0.9937 1.0 H H6 4 0.3087 0.2081 0.8981 1.0 H H7 4 0.3239 0.2016 0.2760 1.0 H H8 4 0.3245 0.5862 0.7436 1.0 H H9 4 0.3276 0.5675 0.6416 1.0 H H10 4 0.3294 0.6167 0.9326 1.0 H H11 4 0.3795 0.1688 0.0399 1.0 H H12 4 0.4432 0.7420 0.8733 1.0 H H13 4 0.4890 0.6579 0.2325 1.0 C C14 4 0.0108 0.7394 0.3630 1.0 C C15 4 0.0230 0.7063 0.4485 1.0 C C16 4 0.0792 0.1767 0.6460 1.0 C C17 4 0.0821 0.6912 0.2949 1.0 C C18 4 0.1003 0.6286 0.4650 1.0 C C19 4 0.1594 0.6122 0.3107 1.0 C C20 4 0.1674 0.5821 0.3957 1.0 C C21 4 0.1846 0.0608 0.6043 1.0 C C22 4 0.2329 0.5170 0.0538 1.0 C C23 4 0.2863 0.5474 0.6979 1.0 C C24 4 0.3121 0.0719 0.2908 1.0 C C25 4 0.3821 0.2435 0.9320 1.0 C C26 4 0.4015 0.1581 0.3013 1.0 C C27 4 0.4019 0.6522 0.9669 1.0 C C28 4 0.4231 0.2198 0.0169 1.0 C C29 4 0.4428 0.6306 0.0531 1.0 C C30 4 0.4454 0.1823 0.3949 1.0 C C31 4 0.4697 0.7272 0.9316 1.0 N N32 4 0.0890 0.1228 0.5742 1.0 N N33 4 0.1651 0.1505 0.7162 1.0 Cl Cl34 4 0.0860 0.7288 0.1866 1.0 Cl Cl35 4 0.2663 0.0166 0.9162 1.0 O O36 4 0.2141 0.0396 0.3429 1.0 O O37 4 0.2359 0.0707 0.6886 1.0 O O38 4 0.3586 0.0361 0.2152 1.0 O O39 4 0.3800 0.5583 0.0954 1.0 ]
[0.296,0.301,0.24,0.267,0.279,0.303,0.517,0.225,0.293,0.265,0.24,0.468,0.335,0.586,0.32,0.246,0.406,0.332,0.286,0.16,1.0,0.386,0.338,0.295,0.279,0.205,0.201,0.197,0.193,0.193,0.184,0.166,0.165,0.161,0.155,0.153,0.151,0.149,0.139,0.134]
COD
2015541
C3H10CdNO7P
data_[Cd4P4H40C12N4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [9.8270] _cell_length_b [4.9326] _cell_length_c [16.7950] _cell_angle_alpha [90.0000] _cell_angle_beta [93.9100] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [CdPH10C3NO7] _chemical_formula_sum '[Cd4 P4 H40 C12 N4 O28]' _cell_volume [812.2034] _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 0.0379 0.0785 0.1762 1.0 P P1 4 0.3404 0.0962 0.0857 1.0 H H2 4 0.1173 0.3961 0.9318 1.0 H H3 4 0.1267 0.2028 0.5127 1.0 H H4 4 0.1520 0.3410 0.7600 1.0 H H5 4 0.2213 0.4188 0.5372 1.0 H H6 4 0.2500 0.4865 0.3977 1.0 H H7 4 0.2570 0.1990 0.7267 1.0 H H8 4 0.3004 0.0174 0.9487 1.0 H H9 4 0.4003 0.2041 0.4861 1.0 H H10 4 0.4050 0.1930 0.2540 1.0 H H11 4 0.4108 0.3843 0.3070 1.0 C C12 4 0.0799 0.2599 0.3648 1.0 C C13 4 0.1664 0.4381 0.4218 1.0 C C14 4 0.3176 0.1030 0.4940 1.0 N N15 4 0.2003 0.2953 0.4989 1.0 O O16 4 0.0289 0.0494 0.3918 1.0 O O17 4 0.0635 0.3449 0.2936 1.0 O O18 4 0.1839 0.1951 0.7475 1.0 O O19 4 0.2009 0.2227 0.0965 1.0 O O20 4 0.3806 0.1080 0.6505 1.0 O O21 4 0.3872 0.3531 0.2601 1.0 O O22 4 0.4490 0.3069 0.0724 1.0 ]
[0.51,0.51,0.608,0.608,0.391,0.63,0.25,0.838,0.367,0.689,0.489,0.689,0.869,0.678,0.855,0.541,0.578,0.744,0.744,0.578,1.0,0.994,0.963,0.953,0.95,0.946,0.927,0.921,0.895,0.856,0.846,0.842,0.785,0.758,0.755,0.737,0.731,0.715,0.704,0.704]
COD
2210030
C10H12CuN4O4
data_[Cu4H48C40N16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.6038] _cell_length_b [10.4719] _cell_length_c [13.3893] _cell_angle_alpha [90.0000] _cell_angle_beta [114.8123] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuH12C10(NO)4] _chemical_formula_sum '[Cu4 H48 C40 N16 O16]' _cell_volume [1222.2624] _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 0.4232 0.0974 0.3703 1.0 H H1 4 0.0061 0.2111 0.8202 1.0 H H2 4 0.0351 0.2398 0.0547 1.0 H H3 4 0.0725 0.0030 0.2559 1.0 H H4 4 0.0757 0.1426 0.6345 1.0 H H5 4 0.0850 0.0834 0.4675 1.0 H H6 4 0.1626 0.5771 0.4525 1.0 H H7 4 0.2091 0.1887 0.4845 1.0 H H8 4 0.2316 0.6784 0.2089 1.0 H H9 4 0.2436 0.7005 0.9560 1.0 H H10 4 0.3873 0.0354 0.0802 1.0 H H11 4 0.4027 0.1048 0.8407 1.0 H H12 4 0.4451 0.6886 0.8032 1.0 C C13 4 0.0937 0.6800 0.7132 1.0 C C14 4 0.1173 0.2019 0.5988 1.0 C C15 4 0.1382 0.5623 0.7559 1.0 C C16 4 0.1714 0.1286 0.5225 1.0 C C17 4 0.2455 0.2224 0.1853 1.0 C C18 4 0.2597 0.6101 0.4944 1.0 C C19 4 0.2971 0.0336 0.5850 1.0 C C20 4 0.3054 0.7328 0.4968 1.0 C C21 4 0.3427 0.6666 0.7816 1.0 C C22 4 0.4993 0.6266 0.6082 1.0 N N23 4 0.2258 0.7446 0.7292 1.0 N N24 4 0.2957 0.5537 0.7994 1.0 N N25 4 0.3840 0.5448 0.5655 1.0 N N26 4 0.4574 0.7436 0.5689 1.0 O O27 4 0.2406 0.2054 0.2780 1.0 O O28 4 0.2980 0.5199 0.1681 1.0 O O29 4 0.3510 0.1805 0.1634 1.0 O O30 4 0.3977 0.0152 0.5477 1.0 ]
[0.309,0.47,0.297,0.312,0.25,0.236,0.472,0.511,0.113,0.37,0.45,0.449,0.58,0.448,0.143,0.216,0.329,0.58,0.241,0.454,1.0,0.808,0.647,0.571,0.567,0.549,0.507,0.488,0.448,0.415,0.359,0.351,0.349,0.342,0.333,0.333,0.326,0.317,0.316,0.31]
COD
2008396
C6H16Cl2N4O10
data_[H32C12N8Cl4O20] loop_ _atom_type_symbol _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 [8.5170] _cell_length_b [7.7310] _cell_length_c [13.7333] _cell_angle_alpha [90.0000] _cell_angle_beta [127.9475] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H8C3N2ClO5] _chemical_formula_sum '[H32 C12 N8 Cl4 O20]' _cell_volume [713.0849] _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 0.0460 0.1890 0.9200 1.0 H H1 4 0.0910 0.5500 0.1230 1.0 H H2 4 0.2080 0.6270 0.0790 1.0 H H3 4 0.2130 0.6130 0.3350 1.0 H H4 4 0.2230 0.7150 0.8280 1.0 H H5 4 0.3900 0.7060 0.4210 1.0 H H6 4 0.4190 0.7350 0.7780 1.0 H H7 4 0.4340 0.5720 0.3010 1.0 C C8 4 0.0778 0.5727 0.5278 1.0 C C9 4 0.1702 0.6489 0.1325 1.0 C C10 4 0.3488 0.6668 0.2658 1.0 N N11 4 0.0471 0.6974 0.5808 1.0 N N12 4 0.2914 0.6902 0.3475 1.0 Cl Cl13 4 0.2775 0.1660 0.3249 1.0 O O14 4 0.1283 0.0492 0.3057 1.0 O O15 4 0.2104 0.2437 0.2118 1.0 O O16 4 0.2172 0.5685 0.5225 1.0 O O17 4 0.3155 0.2006 0.9100 1.0 O O18 4 0.4546 0.0718 0.3750 1.0 ]
[0.315,0.303,0.297,0.248,0.347,0.215,0.322,0.172,0.521,0.232,0.55,0.281,0.359,0.608,0.671,0.393,0.336,0.536,0.322,0.59,1.0,0.993,0.92,0.873,0.852,0.811,0.412,0.378,0.377,0.375,0.368,0.357,0.337,0.322,0.316,0.315,0.311,0.297,0.283,0.263]
COD
2018277
C6H9ClN2O6P2
data_[P4H18C12N4Cl2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.6670] _cell_length_b [8.3640] _cell_length_c [9.2830] _cell_angle_alpha [109.4100] _cell_angle_beta [105.3100] _cell_angle_gamma [92.3900] _symmetry_Int_Tables_number [2] _chemical_formula_structural [P2H9C6N2ClO6] _chemical_formula_sum '[P4 H18 C12 N4 Cl2 O12]' _cell_volume [536.0194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.2789 0.1935 0.3639 1.0 P P1 2 0.3241 0.7922 0.6578 1.0 H H2 2 0.0089 0.8514 0.2652 1.0 H H3 2 0.0125 0.1966 0.2685 1.0 H H4 2 0.0261 0.4029 0.6858 1.0 H H5 2 0.1658 0.1287 0.9736 1.0 H H6 2 0.2170 0.6267 0.8807 1.0 H H7 2 0.2760 0.5537 0.5018 1.0 H H8 2 0.3192 0.9618 0.5526 1.0 H H9 2 0.3949 0.1157 0.1466 1.0 H H10 2 0.4846 0.4661 0.2804 1.0 C C11 2 0.0744 0.2445 0.8128 1.0 C C12 2 0.0927 0.3951 0.7847 1.0 C C13 2 0.1778 0.2333 0.9553 1.0 C C14 2 0.3004 0.3744 0.0732 1.0 C C15 2 0.3034 0.5269 0.0407 1.0 C C16 2 0.4353 0.2148 0.2503 1.0 N N17 2 0.2061 0.5308 0.8993 1.0 N N18 2 0.4168 0.3700 0.2112 1.0 Cl Cl19 2 0.4325 0.7137 0.1754 1.0 O O20 2 0.0938 0.1536 0.2288 1.0 O O21 2 0.2219 0.7669 0.7692 1.0 O O22 2 0.2651 0.6491 0.4914 1.0 O O23 2 0.2946 0.3600 0.4993 1.0 O O24 2 0.3056 0.9659 0.6405 1.0 O O25 2 0.3153 0.0403 0.4115 1.0 ]
[0.292,0.302,0.224,0.201,0.31,0.326,0.461,0.407,0.27,0.371,0.253,0.804,0.677,0.366,0.625,0.44,0.427,0.869,0.821,0.633,1.0,0.952,0.66,0.549,0.539,0.524,0.509,0.476,0.472,0.386,0.347,0.344,0.317,0.289,0.287,0.279,0.272,0.27,0.26,0.255]
COD
2240218
C24H14Cl2N2O2S
data_[H28C48S2N4Cl4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [9.1491] _cell_length_b [10.3099] _cell_length_c [11.9347] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [H14C24SN2(ClO)2] _chemical_formula_sum '[H28 C48 S2 N4 Cl4 O4]' _cell_volume [1046.7956] _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 0.0194 0.8846 0.3562 1.0 H H1 2 0.0285 0.5871 0.4448 1.0 H H2 2 0.0611 0.7378 0.9485 1.0 H H3 2 0.0645 0.8920 0.6524 1.0 H H4 2 0.1631 0.3562 0.1513 1.0 H H5 2 0.1822 0.0330 0.8851 1.0 H H6 2 0.1912 0.4631 0.8393 1.0 H H7 2 0.2893 0.4667 0.0465 1.0 H H8 2 0.3008 0.0005 0.0894 1.0 H H9 2 0.3174 0.9632 0.5333 1.0 H H10 2 0.3402 0.7227 0.9036 1.0 H H11 2 0.3723 0.2485 0.4792 1.0 H H12 2 0.4584 0.7554 0.1092 1.0 H H13 2 0.4636 0.4437 0.5745 1.0 C C14 2 0.0030 0.3489 0.8189 1.0 C C15 2 0.0110 0.7834 0.9913 1.0 C C16 2 0.0419 0.4032 0.3925 1.0 C C17 2 0.0669 0.8415 0.3101 1.0 C C18 2 0.0692 0.7822 0.1157 1.0 C C19 2 0.0977 0.5194 0.4499 1.0 C C20 2 0.1228 0.3536 0.0675 1.0 C C21 2 0.1396 0.4181 0.8815 1.0 C C22 2 0.1469 0.3047 0.4032 1.0 C C23 2 0.1983 0.4202 0.0050 1.0 C C24 2 0.1989 0.7740 0.3656 1.0 C C25 2 0.2553 0.5348 0.5145 1.0 C C26 2 0.2735 0.7030 0.2954 1.0 C C27 2 0.2782 0.7744 0.4978 1.0 C C28 2 0.2789 0.0712 0.9277 1.0 C C29 2 0.3036 0.3174 0.4712 1.0 C C30 2 0.3305 0.8795 0.5646 1.0 C C31 2 0.3497 0.0525 0.0499 1.0 C C32 2 0.3520 0.1468 0.8690 1.0 C C33 2 0.3576 0.4336 0.5275 1.0 C C34 2 0.3931 0.6762 0.6869 1.0 C C35 2 0.4369 0.6845 0.9460 1.0 C C36 2 0.4919 0.1096 0.1148 1.0 C C37 2 0.4929 0.2039 0.9308 1.0 S S38 2 0.4255 0.8449 0.7159 1.0 N N39 2 0.3118 0.6598 0.5648 1.0 N N40 2 0.4358 0.5837 0.7613 1.0 Cl Cl41 2 0.0780 0.1593 0.3283 1.0 Cl Cl42 2 0.2657 0.1717 0.7152 1.0 O O43 2 0.2030 0.7096 0.1724 1.0 O O44 2 0.3924 0.6405 0.3359 1.0 ]
[0.215,0.236,0.236,0.191,0.191,0.299,0.299,0.311,0.311,0.289,0.289,0.513,0.451,0.304,0.304,0.235,0.224,0.224,0.51,0.478,1.0,0.652,0.64,0.522,0.5,0.495,0.491,0.465,0.462,0.42,0.418,0.315,0.304,0.294,0.293,0.291,0.281,0.276,0.276,0.244]
COD
2205807
C22H18CuN2O14
data_[Cu4H72C88N8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.5546] _cell_length_b [11.5095] _cell_length_c [13.9115] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4870] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CuH18C22(NO7)2] _chemical_formula_sum '[Cu4 H72 C88 N8 O56]' _cell_volume [2330.3170] _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 0.5000 1.0 H H1 8 0.0005 0.0805 0.6677 1.0 H H2 8 0.0264 0.4589 0.6599 1.0 H H3 8 0.0703 0.2627 0.3921 1.0 H H4 8 0.0775 0.1976 0.0897 1.0 H H5 8 0.1130 0.1090 0.9451 1.0 H H6 8 0.1667 0.0840 0.2624 1.0 H H7 8 0.1810 0.2040 0.2710 1.0 H H8 8 0.2380 0.3900 0.1754 1.0 H H9 8 0.2473 0.1290 0.1300 1.0 C C10 8 0.0119 0.1185 0.6118 1.0 C C11 8 0.0171 0.4741 0.5948 1.0 C C12 8 0.0358 0.1890 0.0412 1.0 C C13 8 0.0526 0.2263 0.4439 1.0 C C14 8 0.0565 0.1345 0.9571 1.0 C C15 8 0.0713 0.4606 0.9416 1.0 C C16 8 0.0889 0.4873 0.0378 1.0 C C17 8 0.0985 0.1584 0.5929 1.0 C C18 8 0.1418 0.4159 0.8728 1.0 C C19 8 0.1785 0.1487 0.6618 1.0 C C20 8 0.1816 0.4804 0.0865 1.0 N N21 8 0.1189 0.2114 0.5097 1.0 O O22 8 0.1260 0.4037 0.7890 1.0 O O23 8 0.1638 0.1492 0.2330 1.0 O O24 8 0.1669 0.1044 0.7418 1.0 O O25 8 0.1887 0.3895 0.1421 1.0 O O26 8 0.2209 0.3895 0.9125 1.0 O O27 8 0.2396 0.4455 0.5793 1.0 O O28 8 0.2454 0.3114 0.3682 1.0 ]
[0.379,0.703,0.322,0.468,0.4,0.468,0.141,0.701,0.218,0.153,0.488,0.859,0.735,0.637,0.538,0.798,0.408,0.489,0.362,0.631,1.0,0.998,0.72,0.684,0.646,0.611,0.518,0.423,0.399,0.367,0.298,0.294,0.25,0.24,0.235,0.218,0.212,0.211,0.205,0.202]
COD
2230873
C21H26N2O
data_[H104C84N8O4] loop_ _atom_type_symbol _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 [Pca2_1] _cell_length_a [18.1070] _cell_length_b [10.3025] _cell_length_c [9.6150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [H26C21N2O] _chemical_formula_sum '[H104 C84 N8 O4]' _cell_volume [1793.6529] _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 0.0144 0.8453 0.4440 1.0 H H1 4 0.0151 0.1928 0.7094 1.0 H H2 4 0.0167 0.4555 0.6621 1.0 H H3 4 0.0270 0.0182 0.2477 1.0 H H4 4 0.0320 0.6970 0.4065 1.0 H H5 4 0.0586 0.2148 0.4589 1.0 H H6 4 0.0606 0.9708 0.1020 1.0 H H7 4 0.0671 0.7567 0.1797 1.0 H H8 4 0.0678 0.7494 0.9235 1.0 H H9 4 0.0889 0.7964 0.6330 1.0 H H10 4 0.1058 0.5781 0.5361 1.0 H H11 4 0.1088 0.5038 0.1951 1.0 H H12 4 0.1108 0.4144 0.9559 1.0 H H13 4 0.1138 0.9991 0.4677 1.0 H H14 4 0.1355 0.1950 0.9882 1.0 H H15 4 0.1463 0.3367 0.3417 1.0 H H16 4 0.1513 0.0718 0.2471 1.0 H H17 4 0.1740 0.9274 0.2028 1.0 H H18 4 0.1764 0.8142 0.6183 1.0 H H19 4 0.1922 0.0752 0.8133 1.0 H H20 4 0.1925 0.5989 0.5577 1.0 H H21 4 0.1972 0.9535 0.4414 1.0 H H22 4 0.2049 0.3982 0.5749 1.0 H H23 4 0.2056 0.7059 0.3267 1.0 H H24 4 0.2272 0.1772 0.6073 1.0 H H25 4 0.2349 0.6584 0.1956 1.0 C C26 4 0.0018 0.5240 0.7220 1.0 C C27 4 0.0325 0.6970 0.8767 1.0 C C28 4 0.0374 0.8182 0.2356 1.0 C C29 4 0.0432 0.2812 0.3969 1.0 C C30 4 0.0469 0.7880 0.3887 1.0 C C31 4 0.0558 0.5990 0.7887 1.0 C C32 4 0.0616 0.9562 0.2038 1.0 C C33 4 0.0731 0.4522 0.2418 1.0 C C34 4 0.0953 0.3540 0.3288 1.0 C C35 4 0.1329 0.7690 0.5793 1.0 C C36 4 0.1343 0.3665 0.8840 1.0 C C37 4 0.1363 0.5743 0.7461 1.0 C C38 4 0.1385 0.9789 0.2583 1.0 C C39 4 0.1432 0.6228 0.5939 1.0 C C40 4 0.1455 0.9415 0.4108 1.0 C C41 4 0.1490 0.2359 0.9034 1.0 C C42 4 0.1536 0.4285 0.7604 1.0 C C43 4 0.1829 0.1652 0.8005 1.0 C C44 4 0.1896 0.3571 0.6586 1.0 C C45 4 0.1946 0.6392 0.8421 1.0 C C46 4 0.2035 0.2257 0.6784 1.0 N N47 4 0.1235 0.8063 0.4329 1.0 N N48 4 0.2412 0.6686 0.2813 1.0 O O49 4 0.1840 0.6542 0.9671 1.0 ]
[0.108,0.108,0.419,0.419,0.224,0.224,0.233,0.22,0.22,0.233,0.365,0.415,0.291,0.488,0.291,0.638,0.547,0.547,0.537,0.191,1.0,0.895,0.629,0.618,0.403,0.399,0.339,0.336,0.334,0.333,0.254,0.253,0.228,0.222,0.215,0.202,0.201,0.197,0.18,0.171]
COD
2217990
C20H14O
data_[H56C80O4] loop_ _atom_type_symbol _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/c] _cell_length_a [12.8198] _cell_length_b [5.5273] _cell_length_c [19.9450] _cell_angle_alpha [90.0000] _cell_angle_beta [106.4800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [H14C20O] _chemical_formula_sum '[H56 C80 O4]' _cell_volume [1355.2211] _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 0.0300 0.2046 0.4432 1.0 H H1 4 0.0349 0.1216 0.3297 1.0 H H2 4 0.0905 0.3594 0.6801 1.0 H H3 4 0.1089 0.1998 0.5776 1.0 H H4 4 0.1140 0.4473 0.0000 1.0 H H5 4 0.1214 0.3856 0.2723 1.0 H H6 4 0.1966 0.1760 0.9418 1.0 H H7 4 0.2363 0.1087 0.0777 1.0 H H8 4 0.3461 0.2628 0.1804 1.0 H H9 4 0.3536 0.3197 0.5564 1.0 H H10 4 0.3887 0.3302 0.0011 1.0 H H11 4 0.3985 0.4811 0.7739 1.0 H H12 4 0.4593 0.2279 0.6684 1.0 H H13 4 0.4722 0.0692 0.4409 1.0 C C14 4 0.0655 0.3130 0.4199 1.0 C C15 4 0.0683 0.2643 0.3526 1.0 C C16 4 0.1145 0.4797 0.9533 1.0 C C17 4 0.1193 0.4218 0.3184 1.0 C C18 4 0.1421 0.2350 0.6810 1.0 C C19 4 0.1533 0.1403 0.6210 1.0 C C20 4 0.1643 0.3195 0.9188 1.0 C C21 4 0.1679 0.3657 0.8509 1.0 C C22 4 0.2093 0.1440 0.7458 1.0 C C23 4 0.2195 0.1978 0.8146 1.0 C C24 4 0.2305 0.0476 0.1211 1.0 C C25 4 0.2849 0.0474 0.2459 1.0 C C26 4 0.2949 0.1392 0.1811 1.0 C C27 4 0.3365 0.0998 0.3146 1.0 C C28 4 0.4110 0.4248 0.5798 1.0 C C29 4 0.4217 0.2651 0.3510 1.0 C C30 4 0.4315 0.3671 0.0472 1.0 C C31 4 0.4424 0.4777 0.3194 1.0 C C32 4 0.4736 0.3706 0.6460 1.0 C C33 4 0.4855 0.2125 0.4183 1.0 O O34 4 0.2964 0.0495 0.8561 1.0 ]
[0.561,0.39,0.369,0.206,0.375,0.587,0.417,0.549,0.758,0.587,0.103,0.556,0.147,0.762,0.592,0.66,0.784,0.56,0.376,0.449,1.0,0.929,0.84,0.652,0.613,0.441,0.427,0.424,0.272,0.259,0.246,0.215,0.191,0.167,0.167,0.16,0.155,0.147,0.147,0.146]
COD
2011639
C19H28N2O4
data_[H112C76N8O16] loop_ _atom_type_symbol _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 [6.3710] _cell_length_b [8.8240] _cell_length_c [34.3030] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H28C19(NO2)2] _chemical_formula_sum '[H112 C76 N8 O16]' _cell_volume [1928.4359] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0048 0.5722 0.3712 1.0 H H1 4 0.0276 0.9610 0.3979 1.0 H H2 4 0.0562 0.2476 0.7556 1.0 H H3 4 0.0611 0.2103 0.0243 1.0 H H4 4 0.0772 0.8470 0.4636 1.0 H H5 4 0.0779 0.0446 0.5203 1.0 H H6 4 0.0936 0.5855 0.5818 1.0 H H7 4 0.0979 0.5070 0.2578 1.0 H H8 4 0.1025 0.5201 0.7900 1.0 H H9 4 0.1104 0.9644 0.7877 1.0 H H10 4 0.1109 0.3460 0.2398 1.0 H H11 4 0.1151 0.6891 0.4450 1.0 H H12 4 0.1217 0.2155 0.4304 1.0 H H13 4 0.1255 0.6517 0.5403 1.0 H H14 4 0.1348 0.3891 0.1303 1.0 H H15 4 0.1406 0.7509 0.1308 1.0 H H16 4 0.1531 0.9491 0.3287 1.0 H H17 4 0.1701 0.6890 0.7895 1.0 H H18 4 0.1774 0.1125 0.7374 1.0 H H19 4 0.1778 0.8168 0.8750 1.0 H H20 4 0.1927 0.1207 0.1724 1.0 H H21 4 0.1951 0.5744 0.3430 1.0 H H22 4 0.2030 0.2027 0.0857 1.0 H H23 4 0.2180 0.9191 0.0736 1.0 H H24 4 0.2277 0.1343 0.6547 1.0 H H25 4 0.2296 0.3605 0.4802 1.0 H H26 4 0.2460 0.4885 0.0536 1.0 H H27 4 0.2478 0.2420 0.8877 1.0 C C28 4 0.0115 0.7568 0.4547 1.0 C C29 4 0.0226 0.0514 0.7881 1.0 C C30 4 0.0250 0.0998 0.5420 1.0 C C31 4 0.0310 0.3684 0.1111 1.0 C C32 4 0.0518 0.1420 0.7503 1.0 C C33 4 0.0714 0.1456 0.8234 1.0 C C34 4 0.0742 0.6283 0.3514 1.0 C C35 4 0.0761 0.2037 0.6052 1.0 C C36 4 0.1228 0.7614 0.8964 1.0 C C37 4 0.1330 0.6045 0.7738 1.0 C C38 4 0.1397 0.2940 0.0769 1.0 C C39 4 0.1444 0.1223 0.5732 1.0 C C40 4 0.1460 0.7782 0.3689 1.0 C C41 4 0.1800 0.6584 0.9587 1.0 C C42 4 0.1891 0.4337 0.2466 1.0 C C43 4 0.1933 0.6045 0.5618 1.0 C C44 4 0.2127 0.5955 0.1899 1.0 C C45 4 0.2225 0.2249 0.6398 1.0 C C46 4 0.2432 0.7391 0.9292 1.0 N N47 4 0.1986 0.5048 0.7129 1.0 N N48 4 0.2349 0.8720 0.3385 1.0 O O49 4 0.0304 0.6369 0.1899 1.0 O O50 4 0.0475 0.7454 0.6642 1.0 O O51 4 0.0627 0.1417 0.1804 1.0 O O52 4 0.1434 0.3468 0.6635 1.0 ]
[0.266,0.252,0.272,0.239,0.057,0.223,0.23,0.199,0.309,0.223,0.16,0.115,0.302,0.288,0.231,0.191,0.359,0.458,0.286,0.225,1.0,0.874,0.86,0.854,0.827,0.824,0.7,0.698,0.684,0.684,0.643,0.561,0.557,0.531,0.503,0.486,0.472,0.469,0.457,0.451]
COD
2226111
C13H14OS
data_[H504C468S36O36] loop_ _atom_type_symbol _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 [R-3] _cell_length_a [43.2799] _cell_length_b [43.2799] _cell_length_c [6.9025] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [H14C13SO] _chemical_formula_sum '[H504 C468 S36 O36]' _cell_volume [11197.2028] _cell_formula_units_Z [36] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 18 0.0058 0.8831 0.2714 1.0 H H1 18 0.0078 0.2975 0.8707 1.0 H H2 18 0.0083 0.2930 0.4942 1.0 H H3 18 0.0106 0.2025 0.7073 1.0 H H4 18 0.0111 0.7381 0.0095 1.0 H H5 18 0.0120 0.4833 0.8728 1.0 H H6 18 0.0160 0.7448 0.5973 1.0 H H7 18 0.0239 0.4369 0.8701 1.0 H H8 18 0.0251 0.6327 0.7940 1.0 H H9 18 0.0260 0.6334 0.1500 1.0 H H10 18 0.0267 0.8690 0.1484 1.0 H H11 18 0.0312 0.8722 0.3741 1.0 H H12 18 0.0325 0.9381 0.0556 1.0 H H13 18 0.0331 0.1115 0.4002 1.0 H H14 18 0.0333 0.2515 0.2076 1.0 H H15 18 0.0368 0.9430 0.4173 1.0 H H16 18 0.0376 0.5192 0.3873 1.0 H H17 18 0.0403 0.1143 0.0271 1.0 H H18 18 0.0407 0.7963 0.1738 1.0 H H19 18 0.0408 0.7987 0.4005 1.0 H H20 18 0.0517 0.9211 0.9418 1.0 H H21 18 0.0537 0.1799 0.7172 1.0 H H22 18 0.0544 0.6026 0.9634 1.0 H H23 18 0.0574 0.5410 0.8831 1.0 H H24 18 0.0618 0.9325 0.5293 1.0 H H25 18 0.0795 0.8890 0.7263 1.0 H H26 18 0.0817 0.8713 0.2283 1.0 H H27 18 0.0847 0.5764 0.3969 1.0 C C28 18 0.0109 0.7471 0.3019 1.0 C C29 18 0.0121 0.7265 0.1256 1.0 C C30 18 0.0132 0.7296 0.4895 1.0 C C31 18 0.0240 0.2529 0.7029 1.0 C C32 18 0.0277 0.8827 0.2600 1.0 C C33 18 0.0299 0.2257 0.7075 1.0 C C34 18 0.0347 0.1914 0.2188 1.0 C C35 18 0.0356 0.4881 0.8756 1.0 C C36 18 0.0374 0.4580 0.3767 1.0 C C37 18 0.0420 0.7854 0.2923 1.0 C C38 18 0.0426 0.4603 0.8735 1.0 C C39 18 0.0538 0.9364 0.0477 1.0 C C40 18 0.0568 0.2562 0.2097 1.0 C C41 18 0.0571 0.1161 0.4125 1.0 C C42 18 0.0587 0.9209 0.2380 1.0 C C43 18 0.0609 0.5232 0.3867 1.0 C C44 18 0.0626 0.5225 0.8817 1.0 C C45 18 0.0636 0.2280 0.2159 1.0 C C46 18 0.0654 0.2313 0.7126 1.0 C C47 18 0.0669 0.4943 0.3804 1.0 C C48 18 0.0725 0.2033 0.7178 1.0 C C49 18 0.0787 0.1724 0.2297 1.0 C C50 18 0.0890 0.5573 0.3920 1.0 C C51 18 0.0983 0.5305 0.8858 1.0 C C52 18 0.1005 0.8947 0.2261 1.0 C C53 18 0.1029 0.8933 0.7236 1.0 S S54 18 0.0051 0.5548 0.6175 1.0 S S55 18 0.0082 0.8224 0.7829 1.0 O O56 18 0.0439 0.1656 0.2243 1.0 O O57 18 0.0458 0.4317 0.3696 1.0 ]
[0.224,0.12,0.384,0.496,0.61,0.743,0.602,0.233,0.136,0.241,0.251,0.356,0.233,0.756,0.648,0.598,0.467,0.639,0.39,0.337,1.0,0.454,0.24,0.205,0.168,0.164,0.158,0.147,0.138,0.119,0.118,0.105,0.103,0.101,0.097,0.086,0.085,0.072,0.07,0.052]
COD
2226563
C7H10N2O3
data_[H80C56N16O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [9.7800] _cell_length_b [16.4010] _cell_length_c [10.6599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [H10C7N2O3] _chemical_formula_sum '[H80 C56 N16 O24]' _cell_volume [1709.8669] _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 0.0328 0.1872 0.6366 1.0 H H1 8 0.0494 0.0751 0.2850 1.0 H H2 8 0.0593 0.5665 0.7884 1.0 H H3 8 0.0613 0.0594 0.0303 1.0 H H4 8 0.1346 0.6421 0.1324 1.0 H H5 8 0.1350 0.1862 0.5376 1.0 H H6 8 0.1397 0.1422 0.0452 1.0 H H7 8 0.1587 0.0899 0.9233 1.0 H H8 8 0.1772 0.1911 0.6681 1.0 H H9 8 0.1982 0.5711 0.5344 1.0 C C10 8 0.0147 0.0389 0.6770 1.0 C C11 8 0.0215 0.5454 0.1790 1.0 C C12 8 0.1211 0.0805 0.6220 1.0 C C13 8 0.1314 0.5855 0.1287 1.0 C C14 8 0.1449 0.0877 0.0124 1.0 C C15 8 0.2313 0.0412 0.5706 1.0 C C16 8 0.2377 0.5436 0.0726 1.0 N N17 8 0.1160 0.1701 0.6155 1.0 N N18 8 0.2064 0.7423 0.3607 1.0 O O19 8 0.1348 0.7254 0.4520 1.0 O O20 8 0.1574 0.7159 0.7728 1.0 O O21 8 0.1726 0.2202 0.3554 1.0 ]
[0.253,0.364,0.241,0.324,0.393,0.185,0.408,0.3,0.259,0.329,0.221,0.277,0.373,0.274,0.419,0.49,0.456,0.363,0.149,0.586,1.0,0.706,0.644,0.576,0.448,0.365,0.359,0.352,0.336,0.328,0.279,0.242,0.216,0.194,0.191,0.169,0.167,0.155,0.151,0.149]
COD
2208228
C18H27MoN3O3
data_[Mo4H108C72N12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 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 [9.5070] _cell_length_b [15.6817] _cell_length_c [16.1061] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9365] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MoH27C18(NO)3] _chemical_formula_sum '[Mo4 H108 C72 N12 O12]' _cell_volume [2227.3369] _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 [ Mo Mo0 4 0.2949 0.6806 0.2461 1.0 H H1 4 0.0184 0.6656 0.7768 1.0 H H2 4 0.0189 0.5764 0.9838 1.0 H H3 4 0.0612 0.5670 0.7761 1.0 H H4 4 0.1010 0.6490 0.9485 1.0 H H5 4 0.1052 0.0995 0.7843 1.0 H H6 4 0.1224 0.5407 0.5976 1.0 H H7 4 0.1296 0.1434 0.3536 1.0 H H8 4 0.1340 0.5506 0.9366 1.0 H H9 4 0.1459 0.5151 0.4462 1.0 H H10 4 0.1510 0.2115 0.6440 1.0 H H11 4 0.1649 0.0569 0.1243 1.0 H H12 4 0.1793 0.2061 0.2910 1.0 H H13 4 0.1878 0.0826 0.9727 1.0 H H14 4 0.2115 0.1059 0.2908 1.0 H H15 4 0.2354 0.1391 0.6099 1.0 H H16 4 0.2629 0.5177 0.6874 1.0 H H17 4 0.2754 0.1521 0.7148 1.0 H H18 4 0.2845 0.2403 0.4837 1.0 H H19 4 0.3007 0.0238 0.9449 1.0 H H20 4 0.3065 0.6303 0.5481 1.0 H H21 4 0.3293 0.0756 0.4868 1.0 H H22 4 0.3394 0.2040 0.9181 1.0 H H23 4 0.4110 0.0389 0.4237 1.0 H H24 4 0.4353 0.6043 0.6418 1.0 H H25 4 0.4589 0.5853 0.5502 1.0 H H26 4 0.4617 0.2484 0.0044 1.0 H H27 4 0.4960 0.5969 0.9919 1.0 C C28 4 0.0198 0.1071 0.7273 1.0 C C29 4 0.0566 0.5918 0.9369 1.0 C C30 4 0.0713 0.0906 0.6518 1.0 C C31 4 0.1343 0.7431 0.1486 1.0 C C32 4 0.1740 0.6790 0.3241 1.0 C C33 4 0.1941 0.1539 0.6554 1.0 C C34 4 0.1960 0.5601 0.1913 1.0 C C35 4 0.2059 0.5006 0.6253 1.0 C C36 4 0.2064 0.1545 0.3279 1.0 C C37 4 0.2289 0.0249 0.9755 1.0 C C38 4 0.3107 0.5010 0.5735 1.0 C C39 4 0.3586 0.1668 0.4022 1.0 C C40 4 0.3613 0.2456 0.4569 1.0 C C41 4 0.3769 0.7060 0.7974 1.0 C C42 4 0.3844 0.5879 0.5789 1.0 C C43 4 0.4048 0.0875 0.4604 1.0 C C44 4 0.4414 0.6786 0.1725 1.0 C C45 4 0.4734 0.6059 0.3407 1.0 N N46 4 0.1401 0.0057 0.6662 1.0 N N47 4 0.4318 0.0615 0.1159 1.0 N N48 4 0.4709 0.1776 0.3617 1.0 O O49 4 0.0422 0.7196 0.5920 1.0 O O50 4 0.1041 0.6790 0.3693 1.0 O O51 4 0.4158 0.6380 0.8238 1.0 ]
[0.374,0.238,0.248,0.39,0.328,0.272,0.349,0.325,0.213,0.349,0.582,0.186,0.421,0.43,0.498,0.414,0.237,0.356,0.182,0.128,1.0,0.711,0.623,0.593,0.591,0.552,0.534,0.531,0.449,0.424,0.395,0.395,0.394,0.381,0.375,0.369,0.352,0.35,0.346,0.332]
COD
4031304
C8H6N4O9S2Sr
data_[Sr4H24C32S8N16O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.1401] _cell_length_b [19.2649] _cell_length_c [21.1132] _cell_angle_alpha [90.0000] _cell_angle_beta [99.2787] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrH6C8S2N4O9] _chemical_formula_sum '[Sr4 H24 C32 S8 N16 O36]' _cell_volume [1661.9096] _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 [ Sr Sr0 4 0.3659 0.2249 0.2734 1.0 H H1 4 0.0045 0.1876 0.5646 1.0 H H2 4 0.0386 0.5557 0.3245 1.0 H H3 4 0.2621 0.0000 0.4435 1.0 H H4 4 0.3368 0.0643 0.7087 1.0 H H5 4 0.3764 0.0631 0.0094 1.0 H H6 4 0.4333 0.2200 0.1176 1.0 C C7 4 0.0401 0.0175 0.6405 1.0 C C8 4 0.1749 0.5763 0.3543 1.0 C C9 4 0.1888 0.1386 0.6440 1.0 C C10 4 0.1916 0.5980 0.9512 1.0 C C11 4 0.2127 0.0703 0.6709 1.0 C C12 4 0.2857 0.6450 0.3422 1.0 C C13 4 0.2968 0.5426 0.4127 1.0 C C14 4 0.3853 0.1496 0.0509 1.0 S S15 4 0.0907 0.1934 0.0006 1.0 S S16 4 0.4037 0.6088 0.0273 1.0 N N17 4 0.0003 0.6510 0.9212 1.0 N N18 4 0.1617 0.5318 0.9239 1.0 N N19 4 0.4445 0.0805 0.0424 1.0 N N20 4 0.4794 0.6823 0.3917 1.0 O O21 4 0.0384 0.5420 0.1619 1.0 O O22 4 0.0525 0.6874 0.1444 1.0 O O23 4 0.1269 0.6799 0.7278 1.0 O O24 4 0.1762 0.6844 0.2938 1.0 O O25 4 0.2391 0.0216 0.9234 1.0 O O26 4 0.2719 0.5817 0.6509 1.0 O O27 4 0.3530 0.1937 0.6644 1.0 O O28 4 0.4156 0.0914 0.2749 1.0 O O29 4 0.4621 0.2024 0.8787 1.0 ]
[0.502,0.107,0.767,0.497,0.44,0.789,0.287,0.809,0.395,0.812,0.531,0.471,0.266,0.964,0.495,0.483,0.357,0.832,0.862,0.364,1.0,0.747,0.611,0.543,0.541,0.491,0.485,0.476,0.404,0.368,0.363,0.354,0.337,0.295,0.287,0.245,0.243,0.238,0.218,0.207]
COD
2015665
C30H44Cl2Co2N8O6
data_[Co2H44C30N8Cl2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3955] _cell_length_b [11.2390] _cell_length_c [11.7463] _cell_angle_alpha [104.5050] _cell_angle_beta [106.0520] _cell_angle_gamma [95.8880] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CoH22C15N4ClO3] _chemical_formula_sum '[Co2 H44 C30 N8 Cl2 O6]' _cell_volume [892.7288] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.1692 0.6398 0.7332 1.0 H H1 2 0.0099 0.2009 0.6086 1.0 H H2 2 0.0166 0.8664 0.1039 1.0 H H3 2 0.0606 0.9380 0.5904 1.0 H H4 2 0.0730 0.4130 0.8900 1.0 H H5 2 0.1270 0.4260 0.6020 1.0 H H6 2 0.1300 0.4190 0.0430 1.0 H H7 2 0.1335 0.8903 0.3619 1.0 H H8 2 0.1840 0.2353 0.2676 1.0 H H9 2 0.1933 0.7017 0.0019 1.0 H H10 2 0.1995 0.0297 0.5584 1.0 H H11 2 0.2869 0.7322 0.4087 1.0 H H12 2 0.2965 0.1012 0.9487 1.0 H H13 2 0.3005 0.3310 0.7885 1.0 H H14 2 0.3225 0.4788 0.5062 1.0 H H15 2 0.3540 0.9660 0.1960 1.0 H H16 2 0.3586 0.3575 0.5450 1.0 H H17 2 0.3601 0.9041 0.8895 1.0 H H18 2 0.3892 0.8555 0.5154 1.0 H H19 2 0.3952 0.7086 0.1932 1.0 H H20 2 0.4070 0.1000 0.2530 1.0 H H21 2 0.4129 0.3792 0.1535 1.0 H H22 2 0.4843 0.4874 0.6284 1.0 C C23 2 0.0099 0.0535 0.8734 1.0 C C24 2 0.0820 0.9681 0.5238 1.0 C C25 2 0.0871 0.1661 0.2237 1.0 C C26 2 0.1086 0.8599 0.4275 1.0 C C27 2 0.1384 0.0490 0.1924 1.0 C C28 2 0.1963 0.0341 0.9042 1.0 C C29 2 0.2337 0.9156 0.8690 1.0 C C30 2 0.2373 0.7318 0.5711 1.0 C C31 2 0.2711 0.7945 0.4774 1.0 C C32 2 0.3162 0.6856 0.0088 1.0 C C33 2 0.3210 0.3591 0.9689 1.0 C C34 2 0.3585 0.4452 0.5750 1.0 C C35 2 0.3824 0.3329 0.8651 1.0 C C36 2 0.4369 0.6901 0.1240 1.0 C C37 2 0.4518 0.3621 0.0832 1.0 N N38 2 0.0935 0.8160 0.8059 1.0 N N39 2 0.1381 0.3775 0.9611 1.0 N N40 2 0.3262 0.0353 0.2280 1.0 N N41 2 0.3709 0.6587 0.9062 1.0 Cl Cl42 2 0.0987 0.4806 0.2473 1.0 O O43 2 0.0724 0.6718 0.5536 1.0 O O44 2 0.2247 0.4628 0.6426 1.0 O O45 2 0.3716 0.7387 0.6678 1.0 ]
[0.441,0.408,0.499,0.313,0.417,0.252,0.507,0.505,0.234,0.461,0.576,0.437,0.4,0.286,0.277,0.233,0.402,0.442,0.505,0.264,1.0,0.858,0.835,0.821,0.767,0.742,0.686,0.663,0.655,0.626,0.618,0.595,0.551,0.544,0.531,0.527,0.511,0.49,0.48,0.473]
COD
2209547
C30H26Cl2N2OP2Pt
data_[P4H52Pt2C60N4Cl4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [8.3946] _cell_length_b [11.4865] _cell_length_c [15.0673] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7890] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [P2H26PtC30N2Cl2O] _chemical_formula_sum '[P4 H52 Pt2 C60 N4 Cl4 O2]' _cell_volume [1452.1498] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.1033 0.9987 0.7289 1.0 P P1 2 0.4003 0.7259 0.7602 1.0 H H2 2 0.0140 0.9845 0.3655 1.0 H H3 2 0.0326 0.8324 0.8117 1.0 H H4 2 0.0423 0.1293 0.8846 1.0 H H5 2 0.0560 0.4269 0.8689 1.0 H H6 2 0.0902 0.3578 0.3970 1.0 H H7 2 0.0921 0.7932 0.7187 1.0 H H8 2 0.1058 0.9320 0.9238 1.0 H H9 2 0.1252 0.3577 0.5474 1.0 H H10 2 0.1381 0.6169 0.8496 1.0 H H11 2 0.1788 0.2790 0.7965 1.0 H H12 2 0.1800 0.1207 0.4329 1.0 H H13 2 0.1833 0.7026 0.0487 1.0 H H14 2 0.1969 0.0159 0.0557 1.0 H H15 2 0.2175 0.1201 0.5862 1.0 H H16 2 0.2351 0.6875 0.4530 1.0 H H17 2 0.2356 0.6398 0.6018 1.0 H H18 2 0.2359 0.5015 0.3103 1.0 H H19 2 0.3751 0.3880 0.9856 1.0 H H20 2 0.3912 0.3145 0.7113 1.0 H H21 2 0.3963 0.8335 0.4044 1.0 H H22 2 0.4313 0.6784 0.1182 1.0 H H23 2 0.4452 0.3887 0.3465 1.0 H H24 2 0.4563 0.5747 0.2445 1.0 H H25 2 0.4571 0.4429 0.4936 1.0 H H26 2 0.4608 0.9970 0.0982 1.0 H H27 2 0.4794 0.5042 0.6914 1.0 Pt Pt28 2 0.3836 0.2524 0.1586 1.0 C C29 2 0.0265 0.9870 0.4270 1.0 C C30 2 0.0348 0.4110 0.4308 1.0 C C31 2 0.0549 0.4106 0.5207 1.0 C C32 2 0.0578 0.6191 0.1424 1.0 C C33 2 0.0672 0.9897 0.6108 1.0 C C34 2 0.0732 0.5594 0.2236 1.0 C C35 2 0.1139 0.8450 0.7684 1.0 C C36 2 0.1265 0.0668 0.4671 1.0 C C37 2 0.1404 0.4431 0.8324 1.0 C C38 2 0.1478 0.0670 0.5593 1.0 C C39 2 0.1901 0.5566 0.8212 1.0 C C40 2 0.1928 0.6630 0.1024 1.0 C C41 2 0.2123 0.9251 0.9419 1.0 C C42 2 0.2150 0.3549 0.7900 1.0 C C43 2 0.2227 0.5436 0.2579 1.0 C C44 2 0.2663 0.9746 0.0205 1.0 C C45 2 0.3000 0.7283 0.4933 1.0 C C46 2 0.3010 0.6994 0.5824 1.0 C C47 2 0.3166 0.5808 0.7679 1.0 C C48 2 0.3177 0.8653 0.8902 1.0 C C49 2 0.3400 0.3759 0.7388 1.0 C C50 2 0.3413 0.6470 0.1435 1.0 C C51 2 0.3559 0.5872 0.2184 1.0 C C52 2 0.3929 0.4896 0.7269 1.0 C C53 2 0.3936 0.8161 0.4646 1.0 C C54 2 0.3973 0.7578 0.6423 1.0 C C55 2 0.4218 0.9623 0.0461 1.0 C C56 2 0.4803 0.3986 0.0052 1.0 C C57 2 0.4846 0.8792 0.5252 1.0 C C58 2 0.4892 0.8482 0.6134 1.0 N N59 2 0.2713 0.8167 0.8088 1.0 N N60 2 0.4722 0.8501 0.9173 1.0 Cl Cl61 2 0.1581 0.2722 0.0613 1.0 Cl Cl62 2 0.2314 0.1429 0.2506 1.0 O O63 2 0.2499 0.0656 0.7527 1.0 ]
[0.291,0.291,0.196,0.158,0.208,0.244,0.108,0.158,0.208,0.384,0.36,0.266,0.273,0.462,0.462,0.44,0.414,0.401,0.527,0.387,1.0,0.909,0.842,0.804,0.745,0.745,0.719,0.705,0.661,0.655,0.632,0.632,0.631,0.57,0.568,0.554,0.535,0.523,0.521,0.509]
COD
2210242
C14H20O
data_[H80C56O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [16.1210] _cell_length_b [5.4451] _cell_length_c [13.4780] _cell_angle_alpha [90.0000] _cell_angle_beta [92.7270] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H20C14O] _chemical_formula_sum '[H80 C56 O4]' _cell_volume [1181.7652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 4 0.0077 0.1034 0.0144 0.5 H H1 4 0.0078 0.1093 0.5144 0.5 H H2 4 0.0244 0.5476 0.1811 1.0 H H3 4 0.1062 0.5276 0.3256 1.0 H H4 4 0.1232 0.5823 0.5913 1.0 H H5 4 0.1591 0.5752 0.9633 1.0 H H6 4 0.1989 0.1700 0.9366 1.0 H H7 4 0.2039 0.6013 0.7362 1.0 H H8 4 0.2343 0.6713 0.9047 1.0 H H9 4 0.2481 0.0774 0.5887 1.0 H H10 4 0.2683 0.7012 0.0733 1.0 H H11 4 0.3118 0.0742 0.8422 1.0 H H12 4 0.3311 0.1459 0.3279 1.0 H H13 4 0.3447 0.1020 0.0114 1.0 H H14 4 0.3682 0.7487 0.1997 1.0 H H15 4 0.3829 0.6027 0.9833 1.0 H H16 4 0.3919 0.1630 0.6637 1.0 H H17 4 0.4201 0.1992 0.9535 1.0 H H18 4 0.4446 0.6751 0.6388 1.0 H H19 4 0.4582 0.6746 0.2374 1.0 H H20 4 0.4696 0.0904 0.6050 1.0 C C21 4 0.0609 0.0831 0.6918 1.0 C C22 4 0.0664 0.2361 0.1216 1.0 C C23 4 0.1100 0.0966 0.7786 1.0 C C24 4 0.1198 0.0414 0.1385 1.0 C C25 4 0.1645 0.2111 0.2978 1.0 C C26 4 0.1680 0.0308 0.2256 1.0 C C27 4 0.2161 0.5410 0.9476 1.0 C C28 4 0.2192 0.2033 0.3922 1.0 C C29 4 0.2702 0.5400 0.0428 1.0 C C30 4 0.3094 0.2344 0.8733 1.0 C C31 4 0.3602 0.0255 0.5253 1.0 C C32 4 0.3631 0.2333 0.9690 1.0 C C33 4 0.4144 0.0380 0.6213 1.0 C C34 4 0.4220 0.6993 0.1796 1.0 O O35 4 0.0178 0.2470 0.0343 1.0 ]
[0.573,0.395,0.195,0.267,0.42,0.473,0.685,0.778,0.097,0.379,0.528,0.774,0.568,0.881,0.232,0.875,0.77,0.815,0.232,0.181,1.0,0.265,0.159,0.152,0.14,0.138,0.13,0.1,0.097,0.094,0.073,0.073,0.072,0.068,0.062,0.053,0.05,0.047,0.043,0.043]
COD
2232651
C11H11N3O2S2
data_[H44C44S8N12O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9250] _cell_length_b [11.3664] _cell_length_c [12.8945] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3520] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H11C11S2N3O2] _chemical_formula_sum '[H44 C44 S8 N12 O8]' _cell_volume [1290.6979] _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 0.1073 0.0479 0.9241 1.0 H H1 4 0.1507 0.5808 0.3968 1.0 H H2 4 0.1954 0.6100 0.1376 1.0 H H3 4 0.2057 0.0100 0.4810 1.0 H H4 4 0.2143 0.5273 0.5072 1.0 H H5 4 0.2726 0.7295 0.7410 1.0 H H6 4 0.2931 0.0585 0.8186 1.0 H H7 4 0.2959 0.2048 0.1180 1.0 H H8 4 0.3994 0.5246 0.3960 1.0 H H9 4 0.4657 0.6104 0.7026 1.0 H H10 4 0.4862 0.6257 0.8944 1.0 C C11 4 0.1467 0.2310 0.2041 1.0 C C12 4 0.1864 0.5103 0.4337 1.0 C C13 4 0.2723 0.6583 0.1211 1.0 C C14 4 0.2793 0.0722 0.3111 1.0 C C15 4 0.2832 0.5372 0.9639 1.0 C C16 4 0.3190 0.7464 0.6832 1.0 C C17 4 0.3216 0.0355 0.8916 1.0 C C18 4 0.3400 0.6333 0.0327 1.0 C C19 4 0.4353 0.6750 0.6602 1.0 C C20 4 0.4585 0.7044 0.0109 1.0 C C21 4 0.4937 0.1986 0.9249 1.0 S S22 4 0.0410 0.1612 0.6452 1.0 S S23 4 0.1235 0.1623 0.3211 1.0 N N24 4 0.2657 0.1802 0.1717 1.0 N N25 4 0.3380 0.5158 0.8795 1.0 N N26 4 0.3415 0.0923 0.2293 1.0 O O27 4 0.3773 0.1359 0.9546 1.0 O O28 4 0.4672 0.1839 0.5709 1.0 ]
[0.382,0.288,0.175,0.196,0.576,0.342,0.533,0.572,0.284,0.5,0.291,0.42,0.314,0.266,0.24,0.463,0.3,0.205,0.5,0.686,1.0,0.766,0.711,0.703,0.661,0.575,0.575,0.561,0.526,0.506,0.491,0.487,0.486,0.483,0.467,0.407,0.371,0.335,0.332,0.318]
COD
2201829
C11H9NO
data_[H72C88N8O8] loop_ _atom_type_symbol _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 [16.9310] _cell_length_b [6.1740] _cell_length_c [17.0280] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H9C11NO] _chemical_formula_sum '[H72 C88 N8 O8]' _cell_volume [1775.6349] _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 0.0107 0.2281 0.6696 1.0 H H1 8 0.0213 0.1680 0.0192 1.0 H H2 8 0.0635 0.0680 0.2183 1.0 H H3 8 0.0648 0.4948 0.6095 1.0 H H4 8 0.0842 0.4081 0.3868 1.0 H H5 8 0.1665 0.3412 0.8176 1.0 H H6 8 0.1865 0.4662 0.0775 1.0 H H7 8 0.1868 0.1782 0.2159 1.0 H H8 8 0.1880 0.0959 0.9591 1.0 C C9 8 0.0644 0.2119 0.6631 1.0 C C10 8 0.0975 0.0240 0.6935 1.0 C C11 8 0.0987 0.3812 0.6242 1.0 C C12 8 0.1375 0.3869 0.3789 1.0 C C13 8 0.1537 0.0184 0.4465 1.0 C C14 8 0.1755 0.0457 0.1917 1.0 C C15 8 0.1759 0.4065 0.6040 1.0 C C16 8 0.1822 0.2035 0.4049 1.0 C C17 8 0.1837 0.4713 0.8404 1.0 C C18 8 0.2386 0.0539 0.6591 1.0 C C19 8 0.2399 0.2666 0.6180 1.0 N N20 8 0.0822 0.0081 0.4664 1.0 O O21 8 0.0673 0.1898 0.0053 1.0 ]
[0.343,0.422,0.388,0.232,0.247,0.713,0.728,0.786,0.548,0.302,0.351,0.503,0.524,0.234,0.349,0.247,0.714,0.903,0.546,0.849,1.0,0.87,0.322,0.258,0.174,0.157,0.155,0.152,0.117,0.116,0.112,0.092,0.092,0.09,0.087,0.084,0.084,0.081,0.079,0.072]
COD
2222863
C20H14N2O5Zn
data_[Zn4H56C80N8O20] 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 [C2/c] _cell_length_a [14.9290] _cell_length_b [14.4025] _cell_length_c [7.5428] _cell_angle_alpha [90.0000] _cell_angle_beta [91.9610] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ZnH14C20N2O5] _chemical_formula_sum '[Zn4 H56 C80 N8 O20]' _cell_volume [1620.8647] _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 0.0000 0.0000 0.0000 1.0 H H1 8 0.0073 0.2655 0.0619 1.0 H H2 8 0.0115 0.4034 0.5929 1.0 H H3 8 0.0454 0.1264 0.2501 1.0 H H4 8 0.1092 0.4937 0.3783 1.0 H H5 8 0.1457 0.2748 0.6303 1.0 H H6 8 0.2299 0.1255 0.3648 1.0 H H7 8 0.2469 0.4754 0.0182 1.0 C C8 8 0.0454 0.3885 0.9621 1.0 C C9 8 0.0561 0.3081 0.0555 1.0 C C10 8 0.1173 0.4508 0.9472 1.0 C C11 8 0.1268 0.1068 0.7682 1.0 C C12 8 0.1393 0.2872 0.1413 1.0 C C13 8 0.1986 0.4328 0.0286 1.0 C C14 8 0.2004 0.2563 0.6915 1.0 C C15 8 0.2064 0.1727 0.7773 1.0 C C16 8 0.2122 0.3505 0.1303 1.0 C C17 8 0.2240 0.1843 0.3075 1.0 N N18 8 0.1462 0.2051 0.2322 1.0 O O19 8 0.0932 0.0925 0.6172 1.0 O O20 8 0.1041 0.0734 0.9127 1.0 O O21 4 0.0000 0.0849 0.2500 1.0 ]
[0.859,0.966,0.644,0.458,0.489,0.816,0.331,0.656,0.531,0.69,0.641,0.943,0.749,0.67,0.769,0.823,0.907,0.792,0.666,0.884,1.0,0.965,0.962,0.837,0.816,0.659,0.639,0.617,0.523,0.514,0.504,0.501,0.499,0.48,0.47,0.465,0.463,0.452,0.437,0.413]
COD
2008143
C30H48O
data_[H48C30O1] loop_ _atom_type_symbol _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 [P1] _cell_length_a [6.2290] _cell_length_b [7.3544] _cell_length_c [15.1370] _cell_angle_alpha [90.8000] _cell_angle_beta [97.3400] _cell_angle_gamma [113.6300] _symmetry_Int_Tables_number [1] _chemical_formula_structural [H48C30O] _chemical_formula_sum '[H48 C30 O1]' _cell_volume [628.4634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 1 0.0069 0.5756 0.9496 1.0 H H1 1 0.0283 0.6089 0.7472 1.0 H H2 1 0.0563 0.2936 0.4730 1.0 H H3 1 0.0572 0.9627 0.4985 1.0 H H4 1 0.0984 0.9442 0.9622 1.0 H H5 1 0.1252 0.9184 0.1223 1.0 H H6 1 0.1399 0.7171 0.6665 1.0 H H7 1 0.1630 0.0825 0.6505 1.0 H H8 1 0.1833 0.0195 0.2735 1.0 H H9 1 0.2080 0.3466 0.3131 1.0 H H10 1 0.2829 0.5994 0.1475 1.0 H H11 1 0.3028 0.0313 0.7800 1.0 H H12 1 0.3112 0.5626 0.5683 1.0 H H13 1 0.3434 0.9108 0.2596 1.0 H H14 1 0.3524 0.3765 0.5933 1.0 H H15 1 0.3580 0.5738 0.3148 1.0 H H16 1 0.3723 0.2324 0.0061 1.0 H H17 1 0.3912 0.0293 0.1184 1.0 H H18 1 0.4122 0.7252 0.0152 1.0 H H19 1 0.4209 0.1297 0.8750 1.0 H H20 1 0.4244 0.4497 0.3867 1.0 H H21 1 0.4910 0.7102 0.8787 1.0 H H22 1 0.4927 0.2486 0.7919 1.0 H H23 1 0.5054 0.7162 0.7288 1.0 H H24 1 0.5455 0.5239 0.7383 1.0 H H25 1 0.5543 0.9315 0.5866 1.0 H H26 1 0.5547 0.7074 0.1633 1.0 H H27 1 0.5601 0.0669 0.5084 1.0 H H28 1 0.5709 0.3994 0.1363 1.0 H H29 1 0.5740 0.6131 0.0192 1.0 H H30 1 0.6239 0.1571 0.6064 1.0 H H31 1 0.7701 0.6987 0.2790 1.0 H H32 1 0.8165 0.8149 0.5226 1.0 H H33 1 0.8220 0.9480 0.4436 1.0 H H34 1 0.8250 0.5724 0.3526 1.0 H H35 1 0.8412 0.1145 0.8593 1.0 H H36 1 0.8641 0.0876 0.1170 1.0 H H37 1 0.8673 0.3463 0.9396 1.0 H H38 1 0.8778 0.5495 0.2566 1.0 H H39 1 0.8998 0.9970 0.9886 1.0 H H40 1 0.9081 0.5249 0.6505 1.0 H H41 1 0.9113 0.2573 0.7315 1.0 H H42 1 0.9131 0.3729 0.5256 1.0 H H43 1 0.9147 0.9507 0.8291 1.0 H H44 1 0.9210 0.9674 0.6801 1.0 H H45 1 0.9573 0.4565 0.0339 1.0 H H46 1 0.9626 0.3176 0.1313 1.0 H H47 1 0.9967 0.1933 0.2096 1.0 C C48 1 0.0160 0.0882 0.6570 1.0 C C49 1 0.0183 0.3080 0.5308 1.0 C C50 1 0.0384 0.0444 0.9607 1.0 C C51 1 0.0555 0.5911 0.6880 1.0 C C52 1 0.0628 0.2609 0.7252 1.0 C C53 1 0.1701 0.2288 0.8209 1.0 C C54 1 0.2000 0.4667 0.6875 1.0 C C55 1 0.2243 0.2203 0.1188 1.0 C C56 1 0.2244 0.2326 0.0154 1.0 C C57 1 0.2260 0.4281 0.9761 1.0 C C58 1 0.2425 0.4365 0.5919 1.0 C C59 1 0.2629 0.0331 0.1451 1.0 C C60 1 0.2766 0.4251 0.8793 1.0 C C61 1 0.3160 0.0263 0.2467 1.0 C C62 1 0.3633 0.4487 0.3258 1.0 C C63 1 0.3653 0.1523 0.8165 1.0 C C64 1 0.4115 0.5888 0.8427 1.0 C C65 1 0.4250 0.5956 0.1329 1.0 C C66 1 0.4260 0.6062 0.0324 1.0 C C67 1 0.4392 0.5839 0.7465 1.0 C C68 1 0.4432 0.4043 0.1630 1.0 C C69 1 0.5242 0.4101 0.2658 1.0 C C70 1 0.5304 0.2090 0.2850 1.0 C C71 1 0.6333 0.0603 0.5666 1.0 C C72 1 0.7727 0.5730 0.2909 1.0 C C73 1 0.8932 0.1011 0.5643 1.0 C C74 1 0.8976 0.9419 0.5014 1.0 C C75 1 0.9692 0.0745 0.8630 1.0 C C76 1 0.9897 0.2031 0.1468 1.0 C C77 1 0.9919 0.4541 0.9747 1.0 O O78 1 0.6993 0.1939 0.3263 1.0 ]
[0.177,0.177,0.146,0.146,0.176,0.183,0.183,0.176,0.294,0.294,0.174,0.203,0.174,0.203,0.469,0.469,0.238,0.238,0.478,0.478,1.0,0.984,0.793,0.786,0.782,0.777,0.768,0.761,0.422,0.416,0.415,0.406,0.405,0.4,0.382,0.371,0.367,0.355,0.329,0.323]
COD
2018040
C13H31Cl5P2Pt
data_[P8H124Pt4C52Cl20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [19.0103] _cell_length_b [15.7378] _cell_length_c [7.6394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [P2H31PtC13Cl5] _chemical_formula_sum '[P8 H124 Pt4 C52 Cl20]' _cell_volume [2285.5580] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 8 0.1459 0.1366 0.7142 1.0 H H1 8 0.0070 0.6327 0.2300 1.0 H H2 8 0.0153 0.5741 0.0628 1.0 H H3 8 0.0248 0.1620 0.9519 1.0 H H4 8 0.0618 0.0270 0.4763 1.0 H H5 8 0.0621 0.1785 0.5085 1.0 H H6 8 0.0664 0.0741 0.2935 1.0 H H7 8 0.0735 0.0195 0.7620 1.0 H H8 8 0.1059 0.0506 0.9416 1.0 H H9 8 0.1348 0.0336 0.3776 1.0 H H10 8 0.1379 0.1808 0.4235 1.0 H H11 8 0.1815 0.5709 0.0584 1.0 H H12 8 0.2033 0.6606 0.1349 1.0 H H13 8 0.2070 0.0165 0.6208 1.0 H H14 8 0.2385 0.6268 0.9603 1.0 H H15 8 0.2412 0.0522 0.7949 1.0 H H16 4 0.1769 0.7500 0.6451 1.0 Pt Pt17 4 0.1751 0.2500 0.8789 1.0 C C18 8 0.0155 0.1136 0.8769 1.0 C C19 8 0.0837 0.0699 0.8328 1.0 C C20 8 0.0909 0.0626 0.4024 1.0 C C21 8 0.1063 0.1469 0.4970 1.0 C C22 8 0.2201 0.6105 0.0739 1.0 C C23 8 0.2221 0.0685 0.6807 1.0 C C24 4 0.1255 0.7500 0.6242 1.0 Cl Cl25 8 0.0895 0.6635 0.7048 1.0 Cl Cl26 8 0.2114 0.1478 0.0867 1.0 Cl Cl27 4 0.1086 0.7500 0.4134 1.0 ]
[0.533,0.675,0.302,0.125,0.264,0.651,0.52,0.45,0.565,0.512,0.416,0.266,0.833,0.815,0.615,0.152,0.244,0.207,0.713,0.352,1.0,0.874,0.814,0.776,0.681,0.649,0.596,0.577,0.571,0.483,0.46,0.446,0.437,0.43,0.42,0.405,0.402,0.394,0.39,0.387]
COD
2243041
C20H24Br4Mn2N4O6
data_[Mn4H48C40Br8N8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.7360] _cell_length_b [15.1790] _cell_length_c [13.5261] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2188] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MnH12C10Br2N2O3] _chemical_formula_sum '[Mn4 H48 C40 Br8 N8 O12]' _cell_volume [1448.5020] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0764 0.5695 0.6190 1.0 H H1 4 0.0232 0.1890 0.1602 1.0 H H2 4 0.2330 0.1995 0.7563 1.0 H H3 4 0.2340 0.6699 0.0344 1.0 H H4 4 0.2351 0.5398 0.1271 1.0 H H5 4 0.2554 0.0950 0.5481 1.0 H H6 4 0.2573 0.6644 0.8683 1.0 H H7 4 0.2639 0.0973 0.3779 1.0 H H8 4 0.2902 0.5820 0.5042 1.0 H H9 4 0.3680 0.6926 0.3253 1.0 H H10 4 0.4120 0.0856 0.0763 1.0 H H11 4 0.4340 0.5760 0.6060 1.0 H H12 4 0.4594 0.6984 0.7344 1.0 C C13 4 0.1479 0.1907 0.1630 1.0 C C14 4 0.2426 0.5380 0.0588 1.0 C C15 4 0.2429 0.6145 0.0040 1.0 C C16 4 0.2535 0.0413 0.5116 1.0 C C17 4 0.2560 0.6114 0.9054 1.0 C C18 4 0.2618 0.0426 0.4116 1.0 C C19 4 0.2724 0.2438 0.7204 1.0 C C20 4 0.3773 0.1298 0.1145 1.0 C C21 4 0.4536 0.2428 0.7256 1.0 C C22 4 0.4926 0.6932 0.3280 1.0 Br Br23 4 0.0222 0.7357 0.6352 1.0 Br Br24 4 0.2154 0.0140 0.8337 1.0 N N25 4 0.2041 0.1300 0.1119 1.0 N N26 4 0.2668 0.5332 0.8619 1.0 O O27 4 0.0806 0.0662 0.0559 1.0 O O28 4 0.2876 0.5311 0.7689 1.0 O O29 4 0.3245 0.5948 0.5691 1.0 ]
[0.352,0.398,0.26,0.31,0.426,0.321,0.297,0.596,0.533,0.24,0.355,0.21,0.569,0.617,0.441,0.689,0.685,0.453,0.676,0.619,1.0,0.738,0.736,0.722,0.541,0.53,0.433,0.418,0.397,0.382,0.367,0.366,0.355,0.33,0.324,0.29,0.281,0.272,0.266,0.262]
COD
2239024
C46H46ClCuN2O3P2S
data_[Cu4P8H184C184S4N8Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.8354] _cell_length_b [18.4979] _cell_length_c [18.7933] _cell_angle_alpha [90.0000] _cell_angle_beta [92.8390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuP2H46C46SN2ClO3] _chemical_formula_sum '[Cu4 P8 H184 C184 S4 N8 Cl4 O12]' _cell_volume [4456.5781] _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 0.3012 0.0662 0.7352 1.0 P P1 4 0.2407 0.0508 0.8469 1.0 P P2 4 0.4764 0.0790 0.7164 1.0 H H3 4 0.0049 0.1928 0.1874 1.0 H H4 4 0.0441 0.0234 0.3135 1.0 H H5 4 0.0505 0.7046 0.5036 1.0 H H6 4 0.0518 0.2444 0.8582 1.0 H H7 4 0.0532 0.2093 0.6475 1.0 H H8 4 0.0639 0.6951 0.9653 1.0 H H9 4 0.0664 0.1118 0.7726 1.0 H H10 4 0.0719 0.5707 0.8904 1.0 H H11 4 0.0772 0.7470 0.2842 1.0 H H12 4 0.0890 0.0469 0.0797 1.0 H H13 4 0.0913 0.5381 0.4243 1.0 H H14 4 0.0960 0.7357 0.5763 1.0 H H15 4 0.1033 0.7026 0.3539 1.0 H H16 4 0.1129 0.6064 0.7243 1.0 H H17 4 0.1324 0.2474 0.2987 1.0 H H18 4 0.1378 0.1676 0.4632 1.0 H H19 4 0.1446 0.5963 0.0348 1.0 H H20 4 0.1455 0.1098 0.9742 1.0 H H21 4 0.1639 0.2256 0.3775 1.0 H H22 4 0.1714 0.7064 0.5199 1.0 H H23 4 0.1886 0.5272 0.6514 1.0 H H24 4 0.1894 0.2004 0.0551 1.0 H H25 4 0.1900 0.0987 0.5915 1.0 H H26 4 0.2453 0.7017 0.6474 1.0 H H27 4 0.2571 0.5991 0.3142 1.0 H H28 4 0.2680 0.1139 0.2981 1.0 H H29 4 0.2912 0.1572 0.1853 1.0 H H30 4 0.3143 0.6849 0.1646 1.0 H H31 4 0.3188 0.6574 0.9820 1.0 H H32 4 0.3290 0.7006 0.3665 1.0 H H33 4 0.3327 0.6006 0.6945 1.0 H H34 4 0.3334 0.2310 0.5402 1.0 H H35 4 0.3414 0.0177 0.9881 1.0 H H36 4 0.3456 0.6395 0.8612 1.0 H H37 4 0.3621 0.0151 0.3414 1.0 H H38 4 0.3770 0.0528 0.5822 1.0 H H39 4 0.3908 0.1604 0.8639 1.0 H H40 4 0.3992 0.6955 0.4815 1.0 H H41 4 0.4079 0.0705 0.4633 1.0 H H42 4 0.4107 0.5863 0.5402 1.0 H H43 4 0.4115 0.1028 0.1159 1.0 H H44 4 0.4360 0.2489 0.4466 1.0 H H45 4 0.4395 0.6225 0.0653 1.0 H H46 4 0.4414 0.2306 0.7293 1.0 H H47 4 0.4737 0.6714 0.2221 1.0 H H48 4 0.4929 0.5053 0.3411 1.0 C C49 4 0.0361 0.0803 0.8041 1.0 C C50 4 0.0490 0.7268 0.3262 1.0 C C51 4 0.0514 0.5090 0.3931 1.0 C C52 4 0.0571 0.0136 0.1086 1.0 C C53 4 0.0695 0.0328 0.3598 1.0 C C54 4 0.0717 0.5764 0.6948 1.0 C C55 4 0.0856 0.5234 0.9050 1.0 C C56 4 0.0892 0.1043 0.3797 1.0 C C57 4 0.0997 0.0381 0.8492 1.0 C C58 4 0.1070 0.7313 0.5263 1.0 C C59 4 0.1079 0.2268 0.3417 1.0 C C60 4 0.1163 0.5298 0.6517 1.0 C C61 4 0.1233 0.5082 0.9738 1.0 C C62 4 0.1246 0.1203 0.4486 1.0 C C63 4 0.1393 0.0632 0.4944 1.0 C C64 4 0.1816 0.5083 0.0894 1.0 C C65 4 0.2046 0.1378 0.9682 1.0 C C66 4 0.2305 0.1920 0.0166 1.0 C C67 4 0.2655 0.1252 0.9116 1.0 C C68 4 0.2885 0.5960 0.3598 1.0 C C69 4 0.2920 0.5294 0.3946 1.0 C C70 4 0.3087 0.7074 0.6729 1.0 C C71 4 0.3160 0.0918 0.2696 1.0 C C72 4 0.3162 0.2328 0.0073 1.0 C C73 4 0.3298 0.1179 0.2026 1.0 C C74 4 0.3302 0.6571 0.3913 1.0 C C75 4 0.3381 0.5259 0.4634 1.0 C C76 4 0.3502 0.1677 0.9029 1.0 C C77 4 0.3504 0.7252 0.1824 1.0 C C78 4 0.3611 0.6465 0.7015 1.0 C C79 4 0.3729 0.0323 0.2959 1.0 C C80 4 0.3736 0.6538 0.4593 1.0 C C81 4 0.3773 0.2225 0.9521 1.0 C C82 4 0.3790 0.5885 0.4946 1.0 C C83 4 0.3802 0.6360 0.9682 1.0 C C84 4 0.3963 0.6257 0.8956 1.0 C C85 4 0.4012 0.0855 0.1615 1.0 C C86 4 0.4393 0.0742 0.5702 1.0 C C87 4 0.4438 0.7171 0.2174 1.0 C C88 4 0.4450 0.5011 0.7549 1.0 C C89 4 0.4524 0.6153 0.0176 1.0 C C90 4 0.4542 0.6549 0.7398 1.0 C C91 4 0.4570 0.0844 0.4987 1.0 C C92 4 0.4585 0.0266 0.1874 1.0 C C93 4 0.4903 0.5941 0.8756 1.0 C C94 4 0.4946 0.7239 0.7461 1.0 S S95 4 0.2251 0.5354 0.1718 1.0 N N96 4 0.1489 0.5499 0.0335 1.0 N N97 4 0.1747 0.0613 0.5660 1.0 Cl Cl98 4 0.2250 0.1777 0.6841 1.0 O O99 4 0.0069 0.7175 0.8670 1.0 O O100 4 0.0716 0.1549 0.3277 1.0 O O101 4 0.1114 0.6996 0.9958 1.0 ]
[0.24,0.22,0.322,0.208,0.322,0.249,0.309,0.381,0.55,0.227,0.279,0.267,0.419,0.242,0.249,0.279,0.498,0.177,0.416,0.452,1.0,0.975,0.84,0.806,0.595,0.525,0.299,0.292,0.267,0.26,0.252,0.216,0.215,0.212,0.205,0.19,0.19,0.186,0.183,0.172]
COD
2015213
CoK6Mo5O19
data_[K24Co4Mo20O76] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.0804] _cell_length_b [10.3856] _cell_length_c [25.4204] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [K6CoMo5O19] _chemical_formula_sum '[K24 Co4 Mo20 O76]' _cell_volume [2031.0981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0012 0.5648 0.3034 1.0 K K1 4 0.0946 0.1451 0.4533 1.0 K K2 4 0.2028 0.5037 0.5667 1.0 K K3 4 0.2087 0.7453 0.1936 1.0 K K4 4 0.2993 0.0953 0.6607 1.0 K K5 4 0.3036 0.2408 0.8123 1.0 Co Co6 4 0.4709 0.7498 0.9403 1.0 Mo Mo7 4 0.0821 0.7415 0.9410 1.0 Mo Mo8 4 0.1601 0.5808 0.8245 1.0 Mo Mo9 4 0.3036 0.0701 0.9332 1.0 Mo Mo10 4 0.4185 0.5919 0.0604 1.0 Mo Mo11 4 0.4829 0.0964 0.1880 1.0 O O12 4 0.0064 0.0923 0.5533 1.0 O O13 4 0.0224 0.0456 0.3284 1.0 O O14 4 0.0406 0.6703 0.4943 1.0 O O15 4 0.0409 0.6835 0.7708 1.0 O O16 4 0.0650 0.1946 0.1186 1.0 O O17 4 0.1093 0.1301 0.8870 1.0 O O18 4 0.2349 0.6707 0.8891 1.0 O O19 4 0.2790 0.6020 0.4383 1.0 O O20 4 0.3093 0.5308 0.2827 1.0 O O21 4 0.3093 0.6373 0.1070 1.0 O O22 4 0.3238 0.5235 0.6772 1.0 O O23 4 0.3320 0.5185 0.8052 1.0 O O24 4 0.3380 0.6804 0.9959 1.0 O O25 4 0.3449 0.1467 0.9984 1.0 O O26 4 0.3625 0.1244 0.4112 1.0 O O27 4 0.3920 0.0766 0.5501 1.0 O O28 4 0.4501 0.2123 0.2346 1.0 O O29 4 0.4638 0.1789 0.1247 1.0 O O30 4 0.4716 0.1005 0.9058 1.0 ]
[0.33,0.328,0.685,0.68,0.587,0.583,0.332,0.313,0.608,0.291,0.647,0.336,0.951,0.598,0.226,0.507,0.775,0.504,0.486,0.657,1.0,0.939,0.443,0.418,0.374,0.367,0.307,0.216,0.192,0.183,0.182,0.181,0.179,0.167,0.165,0.156,0.153,0.146,0.138,0.135]
COD
2209776
C13H14N2O4
data_[H112C104N16O32] loop_ _atom_type_symbol _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 [17.1010] _cell_length_b [7.3540] _cell_length_c [21.3750] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8680] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [H14C13(NO2)2] _chemical_formula_sum '[H112 C104 N16 O32]' _cell_volume [2686.7076] _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 0.0228 0.2973 0.3935 1.0 H H1 8 0.0338 0.4820 0.8157 1.0 H H2 8 0.0534 0.2137 0.5001 1.0 H H3 8 0.0746 0.1047 0.2761 1.0 H H4 8 0.1011 0.2165 0.8384 1.0 H H5 8 0.1184 0.2743 0.2499 1.0 H H6 8 0.1370 0.4438 0.5714 1.0 H H7 8 0.1376 0.0093 0.9466 0.5 H H8 8 0.1529 0.0606 0.9835 0.5 H H9 8 0.1644 0.1300 0.2906 1.0 H H10 8 0.1672 0.0225 0.9126 0.5 H H11 8 0.1980 0.1252 0.9864 0.5 H H12 8 0.2123 0.2290 0.1627 1.0 H H13 8 0.2123 0.0871 0.9155 0.5 H H14 8 0.2239 0.0327 0.1359 1.0 H H15 8 0.2276 0.1385 0.9524 0.5 H H16 8 0.2416 0.4171 0.7974 1.0 C C17 8 0.0495 0.4055 0.4012 1.0 C C18 8 0.0562 0.4635 0.8555 1.0 C C19 8 0.0698 0.0420 0.6081 1.0 C C20 8 0.0843 0.4424 0.4588 1.0 C C21 8 0.0962 0.3056 0.8689 1.0 C C22 8 0.1102 0.2140 0.6129 1.0 C C23 8 0.1110 0.3345 0.5640 1.0 C C24 8 0.1230 0.1473 0.2598 1.0 C C25 8 0.1291 0.2799 0.9282 1.0 C C26 8 0.1408 0.0427 0.2017 1.0 C C27 8 0.1438 0.2725 0.6727 1.0 C C28 8 0.1732 0.1101 0.9458 1.0 C C29 8 0.2156 0.1022 0.1732 1.0 N N30 8 0.0790 0.3124 0.5077 1.0 N N31 8 0.1236 0.4066 0.9732 1.0 O O32 8 0.0291 0.0050 0.0635 1.0 O O33 8 0.0755 0.0691 0.1587 1.0 O O34 8 0.1452 0.1463 0.7194 1.0 O O35 8 0.1674 0.4231 0.6852 1.0 ]
[0.603,0.346,0.734,0.638,0.422,0.743,0.24,0.306,0.414,0.523,0.35,0.293,0.202,0.237,0.408,0.483,0.435,0.983,0.336,0.746,1.0,0.69,0.595,0.484,0.459,0.37,0.365,0.351,0.263,0.195,0.16,0.15,0.145,0.138,0.121,0.117,0.114,0.111,0.103,0.094]
COD
2212957
C17H15ClO3
data_[H60C68Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.7802] _cell_length_b [10.3307] _cell_length_c [13.7760] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H15C17ClO3] _chemical_formula_sum '[H60 C68 Cl4 O12]' _cell_volume [1430.1409] _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 0.0070 0.0974 0.0953 1.0 H H1 4 0.0277 0.7353 0.0521 1.0 H H2 4 0.0672 0.0711 0.6815 1.0 H H3 4 0.1019 0.7015 0.8087 1.0 H H4 4 0.1231 0.0047 0.1589 1.0 H H5 4 0.1345 0.0860 0.0664 1.0 H H6 4 0.2032 0.1869 0.4893 1.0 H H7 4 0.2192 0.5632 0.1667 1.0 H H8 4 0.2365 0.5059 0.4182 1.0 H H9 4 0.3451 0.0287 0.1751 1.0 H H10 4 0.3543 0.0887 0.9748 1.0 H H11 4 0.3715 0.5187 0.4002 1.0 H H12 4 0.3732 0.0564 0.4793 1.0 H H13 4 0.4264 0.5443 0.2398 1.0 H H14 4 0.4758 0.6342 0.5939 1.0 C C15 4 0.0208 0.5448 0.8502 1.0 C C16 4 0.0489 0.0738 0.4034 1.0 C C17 4 0.0556 0.6585 0.0887 1.0 C C18 4 0.1018 0.0858 0.1226 1.0 C C19 4 0.1216 0.6231 0.8442 1.0 C C20 4 0.1825 0.1095 0.4523 1.0 C C21 4 0.1865 0.6379 0.1283 1.0 C C22 4 0.2528 0.5834 0.8917 1.0 C C23 4 0.2803 0.7322 0.1118 1.0 C C24 4 0.2848 0.0316 0.4467 1.0 C C25 4 0.2976 0.1880 0.2388 1.0 C C26 4 0.3101 0.0410 0.9119 1.0 C C27 4 0.3529 0.2112 0.8108 1.0 C C28 4 0.3808 0.0967 0.2209 1.0 C C29 4 0.4261 0.7086 0.1610 1.0 C C30 4 0.4817 0.6068 0.2283 1.0 C C31 4 0.4885 0.2013 0.8593 1.0 Cl Cl32 4 0.3787 0.6798 0.8798 1.0 O O33 4 0.1626 0.1891 0.1930 1.0 O O34 4 0.2389 0.6695 0.5597 1.0 O O35 4 0.2625 0.1286 0.8262 1.0 ]
[0.368,0.371,0.309,0.437,0.245,0.767,0.442,0.18,0.374,0.853,0.442,0.231,0.408,0.397,0.254,0.191,0.579,0.575,0.599,0.591,1.0,0.431,0.353,0.232,0.217,0.208,0.176,0.146,0.143,0.129,0.12,0.11,0.104,0.099,0.099,0.098,0.098,0.095,0.093,0.087]
COD
2020258
C16H15N5O7
data_[H30C32N10O14] loop_ _atom_type_symbol _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 [7.5844] _cell_length_b [10.0175] _cell_length_c [11.9658] _cell_angle_alpha [111.6690] _cell_angle_beta [93.4880] _cell_angle_gamma [98.8450] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H15C16N5O7] _chemical_formula_sum '[H30 C32 N10 O14]' _cell_volume [827.9536] _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 0.0179 0.3106 0.3241 1.0 H H1 2 0.0285 0.3726 0.6868 1.0 H H2 2 0.0597 0.3535 0.9131 1.0 H H3 2 0.1303 0.2497 0.1225 1.0 H H4 2 0.2078 0.1796 0.4918 1.0 H H5 2 0.2156 0.0362 0.0300 1.0 H H6 2 0.2660 0.4901 0.4446 1.0 H H7 2 0.2844 0.8718 0.4942 1.0 H H8 2 0.2920 0.8288 0.6750 1.0 H H9 2 0.2981 0.0124 0.1754 1.0 H H10 2 0.3478 0.9370 0.3328 1.0 H H11 2 0.3725 0.6250 0.9403 1.0 H H12 2 0.4088 0.7068 0.2953 1.0 H H13 2 0.4209 0.5516 0.0991 1.0 H H14 2 0.4770 0.3824 0.2857 1.0 C C15 2 0.0512 0.4625 0.2466 1.0 C C16 2 0.1004 0.2681 0.8708 1.0 C C17 2 0.1135 0.3473 0.2853 1.0 C C18 2 0.1695 0.1127 0.6989 1.0 C C19 2 0.1964 0.0628 0.8790 1.0 C C20 2 0.2092 0.0190 0.7559 1.0 C C21 2 0.2541 0.9334 0.5670 1.0 C C22 2 0.2861 0.4056 0.3756 1.0 C C23 2 0.3020 0.8676 0.9341 1.0 C C24 2 0.3227 0.2892 0.4228 1.0 C C25 2 0.3231 0.9196 0.1594 1.0 C C26 2 0.3305 0.8269 0.0409 1.0 C C27 2 0.3526 0.8742 0.2537 1.0 C C28 2 0.3673 0.6884 0.0192 1.0 C C29 2 0.3891 0.7368 0.2315 1.0 C C30 2 0.3963 0.6444 0.1143 1.0 N N31 2 0.1127 0.2386 0.7544 1.0 N N32 2 0.1401 0.1886 0.9345 1.0 N N33 2 0.2004 0.0570 0.5799 1.0 N N34 2 0.2359 0.9933 0.9565 1.0 N N35 2 0.2611 0.9043 0.6674 1.0 O O36 2 0.0213 0.5752 0.3386 1.0 O O37 2 0.0306 0.4485 0.1424 1.0 O O38 2 0.1405 0.2291 0.1825 1.0 O O39 2 0.1816 0.2378 0.4631 1.0 O O40 2 0.3363 0.7943 0.8342 1.0 O O41 2 0.4336 0.4528 0.3249 1.0 O O42 2 0.4639 0.2481 0.4200 1.0 ]
[0.306,0.19,0.23,0.297,0.401,0.632,0.381,0.375,0.214,0.461,0.498,0.242,0.332,0.273,0.416,0.506,0.28,0.614,0.266,0.449,1.0,0.23,0.211,0.204,0.135,0.129,0.129,0.117,0.111,0.109,0.106,0.101,0.094,0.088,0.088,0.083,0.081,0.071,0.068,0.067]
COD
2212859
C13H9Cl2N7S
data_[H36C52S4N28Cl8] loop_ _atom_type_symbol _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 [15.2830] _cell_length_b [5.2277] _cell_length_c [21.4228] _cell_angle_alpha [90.0000] _cell_angle_beta [114.9705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H9C13SN7Cl2] _chemical_formula_sum '[H36 C52 S4 N28 Cl8]' _cell_volume [1551.5867] _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 0.0710 0.5977 0.7713 1.0 H H1 4 0.0842 0.1548 0.1724 1.0 H H2 4 0.0976 0.7065 0.5189 1.0 H H3 4 0.1759 0.6451 0.8282 1.0 H H4 4 0.1835 0.7421 0.5917 1.0 H H5 4 0.2916 0.0699 0.9536 1.0 H H6 4 0.2971 0.5919 0.2767 1.0 H H7 4 0.4205 0.1546 0.4951 1.0 H H8 4 0.4934 0.0797 0.1856 1.0 C C9 4 0.0933 0.1736 0.4566 1.0 C C10 4 0.1000 0.1056 0.3587 1.0 C C11 4 0.1272 0.5151 0.8063 1.0 C C12 4 0.1351 0.2343 0.2084 1.0 C C13 4 0.1557 0.6956 0.0447 1.0 C C14 4 0.2265 0.7364 0.0136 1.0 C C15 4 0.2497 0.0332 0.7657 1.0 C C16 4 0.3115 0.5937 0.5443 1.0 C C17 4 0.3316 0.0718 0.0005 1.0 C C18 4 0.3748 0.5864 0.6136 1.0 C C19 4 0.4087 0.2365 0.0250 1.0 C C20 4 0.4524 0.0779 0.1389 1.0 C C21 4 0.4681 0.2386 0.0942 1.0 S S22 4 0.1244 0.1396 0.5441 1.0 N N23 4 0.0378 0.1569 0.9137 1.0 N N24 4 0.0420 0.2035 0.8502 1.0 N N25 4 0.1342 0.0174 0.4250 1.0 N N26 4 0.1643 0.1739 0.2743 1.0 N N27 4 0.1867 0.0808 0.7005 1.0 N N28 4 0.2132 0.6437 0.9546 1.0 N N29 4 0.2398 0.1745 0.8128 1.0 Cl Cl30 4 0.3626 0.6984 0.1711 1.0 Cl Cl31 4 0.4347 0.5501 0.8738 1.0 ]
[0.592,0.602,0.495,0.605,0.505,0.406,0.836,0.243,0.395,0.435,0.769,0.605,0.301,0.635,0.867,0.407,0.387,0.68,0.264,0.381,1.0,0.92,0.845,0.624,0.479,0.441,0.417,0.346,0.307,0.277,0.268,0.263,0.221,0.213,0.213,0.184,0.171,0.165,0.163,0.152]
COD
2011448
C12H24B2F8GdNa5O21
data_[Na15Gd3B6H72C36O63F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Gd 1.2000 1.8000 1.0750 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [9.7041] _cell_length_b [9.7041] _cell_length_c [28.0250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Na5GdB2H24C12O21F8] _chemical_formula_sum '[Na15 Gd3 B6 H72 C36 O63 F24]' _cell_volume [2285.5292] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.7148 0.5000 1.0 Na Na1 6 0.0000 0.0000 0.1996 1.0 Gd Gd2 3 0.0000 0.0000 0.0000 1.0 B B3 6 0.0000 0.0000 0.4299 1.0 H H4 18 0.0282 0.4122 0.9502 1.0 H H5 18 0.0311 0.1921 0.6809 1.0 H H6 18 0.0383 0.4529 0.7982 1.0 H H7 18 0.0991 0.1998 0.1140 1.0 C C8 18 0.0058 0.5187 0.6007 1.0 C C9 18 0.0459 0.2844 0.6986 1.0 O O10 18 0.0287 0.8375 0.9414 1.0 O O11 18 0.0745 0.2199 0.1427 1.0 O O12 18 0.0795 0.8283 0.7664 1.0 O O13 9 0.0000 0.2566 0.0000 1.0 F F14 18 0.0692 0.1544 0.4469 1.0 F F15 6 0.0000 0.0000 0.3812 1.0 ]
[0.631,0.659,0.416,0.211,0.949,0.518,0.919,0.477,0.885,0.817,0.466,0.371,0.611,0.886,0.888,0.662,0.984,0.66,0.888,0.699,1.0,0.892,0.881,0.591,0.563,0.515,0.503,0.479,0.47,0.463,0.457,0.402,0.392,0.375,0.363,0.347,0.333,0.328,0.3,0.299]
COD
2213159
C26H27BrN2O2S
data_[H108C104S4Br4N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [10.5821] _cell_length_b [11.0154] _cell_length_c [20.9376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [H27C26SBr(NO)2] _chemical_formula_sum '[H108 C104 S4 Br4 N8 O8]' _cell_volume [2440.6136] _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 0.0088 0.2336 0.3704 1.0 H H1 4 0.0118 0.4584 0.5715 1.0 H H2 4 0.0193 0.3495 0.2783 1.0 H H3 4 0.0234 0.2306 0.1233 1.0 H H4 4 0.0349 0.0496 0.2735 1.0 H H5 4 0.0398 0.3649 0.8942 1.0 H H6 4 0.0451 0.6756 0.6104 1.0 H H7 4 0.0488 0.5367 0.3952 1.0 H H8 4 0.0579 0.5557 0.8544 1.0 H H9 4 0.0616 0.4835 0.6414 1.0 H H10 4 0.0617 0.1458 0.9397 1.0 H H11 4 0.1174 0.8739 0.8365 1.0 H H12 4 0.1413 0.8748 0.3197 1.0 H H13 4 0.1449 0.0434 0.7743 1.0 H H14 4 0.1510 0.7656 0.0572 1.0 H H15 4 0.1580 0.3908 0.4595 1.0 H H16 4 0.1688 0.1045 0.2593 1.0 H H17 4 0.2022 0.5623 0.9579 1.0 H H18 4 0.2040 0.8517 0.5160 1.0 H H19 4 0.2096 0.0760 0.5725 1.0 H H20 4 0.2122 0.9760 0.9492 1.0 H H21 4 0.2222 0.9577 0.6627 1.0 H H22 4 0.2236 0.4336 0.5227 1.0 H H23 4 0.2269 0.3427 0.0332 1.0 H H24 4 0.2370 0.2334 0.7469 1.0 H H25 4 0.2406 0.5724 0.2068 1.0 H H26 4 0.2446 0.8474 0.9204 1.0 C C27 4 0.0078 0.9971 0.8881 1.0 C C28 4 0.0316 0.1294 0.8969 1.0 C C29 4 0.0371 0.7161 0.4081 1.0 C C30 4 0.0432 0.8653 0.1916 1.0 C C31 4 0.0503 0.7946 0.1367 1.0 C C32 4 0.0802 0.6006 0.4194 1.0 C C33 4 0.0845 0.3765 0.8565 1.0 C C34 4 0.0858 0.8113 0.4444 1.0 C C35 4 0.0953 0.4909 0.8331 1.0 C C36 4 0.1222 0.0293 0.2641 1.0 C C37 4 0.1280 0.9585 0.2021 1.0 C C38 4 0.1310 0.9488 0.8608 1.0 C C39 4 0.1380 0.2745 0.8260 1.0 C C40 4 0.1440 0.8148 0.0931 1.0 C C41 4 0.1618 0.5101 0.7781 1.0 C C42 4 0.1690 0.5771 0.4660 1.0 C C43 4 0.1728 0.7884 0.4912 1.0 C C44 4 0.1773 0.9568 0.3196 1.0 C C45 4 0.1776 0.0513 0.8179 1.0 C C46 4 0.2020 0.2982 0.7692 1.0 C C47 4 0.2137 0.6721 0.5014 1.0 C C48 4 0.2155 0.4143 0.7447 1.0 C C49 4 0.2165 0.4478 0.4776 1.0 C C50 4 0.2203 0.9795 0.1567 1.0 C C51 4 0.2280 0.9085 0.1027 1.0 C C52 4 0.2332 0.9326 0.9103 1.0 S S53 4 0.0407 0.9612 0.4260 1.0 Br Br54 4 0.1789 0.6706 0.7446 1.0 N N55 4 0.1273 0.1608 0.8500 1.0 N N56 4 0.1507 0.0165 0.3807 1.0 O O57 4 0.0418 0.0303 0.4836 1.0 O O58 4 0.0705 0.4548 0.1116 1.0 ]
[0.334,0.419,0.39,0.39,0.094,0.295,0.285,0.132,0.207,0.167,0.207,0.512,0.512,0.251,0.251,0.422,0.392,0.259,0.207,0.185,1.0,0.807,0.709,0.69,0.592,0.585,0.573,0.531,0.486,0.476,0.476,0.436,0.41,0.409,0.403,0.381,0.373,0.359,0.359,0.35]
COD
2012426
C14H28N10O14Sr
data_[Sr4H112C56N40O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [25.0078] _cell_length_b [6.7416] _cell_length_c [14.3677] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4950] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrH28C14(N5O7)2] _chemical_formula_sum '[Sr4 H112 C56 N40 O56]' _cell_volume [2419.9914] _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 [ Sr Sr0 4 0.2783 0.1483 0.4074 1.0 H H1 4 0.0498 0.1513 0.2371 1.0 H H2 4 0.0504 0.6657 0.3604 1.0 H H3 4 0.0914 0.0454 0.3088 1.0 H H4 4 0.0935 0.2193 0.7948 1.0 H H5 4 0.1001 0.7023 0.4232 1.0 H H6 4 0.1079 0.0788 0.0921 1.0 H H7 4 0.1218 0.1936 0.6146 1.0 H H8 4 0.1242 0.2149 0.4336 1.0 H H9 4 0.1412 0.6223 0.2341 1.0 H H10 4 0.1875 0.6460 0.8263 1.0 H H11 4 0.1916 0.5136 0.2983 1.0 H H12 4 0.1976 0.0242 0.2603 1.0 H H13 4 0.2111 0.6501 0.0350 1.0 H H14 4 0.2337 0.2142 0.7165 1.0 H H15 4 0.2670 0.6227 0.0810 1.0 H H16 4 0.2696 0.5802 0.4805 1.0 H H17 4 0.2817 0.0778 0.7405 1.0 H H18 4 0.3052 0.6360 0.4020 1.0 H H19 4 0.3219 0.0590 0.1565 1.0 H H20 4 0.3489 0.0223 0.5938 1.0 H H21 4 0.3584 0.6119 0.5407 1.0 H H22 4 0.3769 0.0393 0.2164 1.0 H H23 4 0.3793 0.1390 0.5398 1.0 H H24 4 0.3842 0.6686 0.9439 1.0 H H25 4 0.3982 0.6133 0.4084 1.0 H H26 4 0.4244 0.1498 0.7519 1.0 H H27 4 0.4336 0.7013 0.8785 1.0 H H28 4 0.4739 0.0916 0.7000 1.0 C C29 4 0.0221 0.6642 0.1501 1.0 C C30 4 0.0346 0.7405 0.4847 1.0 C C31 4 0.0504 0.2338 0.4614 1.0 C C32 4 0.0579 0.7048 0.0749 1.0 C C33 4 0.0699 0.1649 0.2968 1.0 C C34 4 0.1264 0.1979 0.0692 1.0 C C35 4 0.1857 0.1533 0.0615 1.0 C C36 4 0.3267 0.7006 0.7331 1.0 C C37 4 0.3508 0.5345 0.6760 1.0 C C38 4 0.4133 0.7412 0.4287 1.0 C C39 4 0.4291 0.6471 0.5951 1.0 C C40 4 0.4640 0.2266 0.9104 1.0 C C41 4 0.4891 0.1593 0.8274 1.0 C C42 4 0.4974 0.2392 0.4941 1.0 N N43 4 0.0187 0.2317 0.0318 1.0 N N44 4 0.0323 0.1908 0.3717 1.0 N N45 4 0.0651 0.6982 0.4151 1.0 N N46 4 0.1028 0.2441 0.4786 1.0 N N47 4 0.1101 0.6790 0.0977 1.0 N N48 4 0.3773 0.6013 0.5936 1.0 N N49 4 0.4125 0.2315 0.4209 1.0 N N50 4 0.4489 0.7118 0.5115 1.0 N N51 4 0.4580 0.6293 0.6741 1.0 N N52 4 0.4592 0.1304 0.7514 1.0 O O53 4 0.0374 0.6097 0.2278 1.0 O O54 4 0.1433 0.7143 0.0341 1.0 O O55 4 0.1597 0.6037 0.2947 1.0 O O56 4 0.1943 0.5023 0.8202 1.0 O O57 4 0.2047 0.1688 0.9829 1.0 O O58 4 0.2108 0.1045 0.1353 1.0 O O59 4 0.2460 0.6119 0.0280 1.0 O O60 4 0.2547 0.1432 0.7620 1.0 O O61 4 0.2989 0.5366 0.4419 1.0 O O62 4 0.3116 0.6533 0.8121 1.0 O O63 4 0.3224 0.6294 0.1972 1.0 O O64 4 0.3438 0.1136 0.5506 1.0 O O65 4 0.3784 0.2452 0.8525 1.0 O O66 4 0.4801 0.1712 0.5665 1.0 ]
[0.349,0.106,0.137,0.328,0.637,0.205,0.343,0.336,0.286,0.512,0.334,0.967,0.516,0.185,0.161,0.325,0.779,0.628,0.855,0.981,1.0,0.962,0.916,0.828,0.825,0.797,0.794,0.787,0.727,0.702,0.686,0.575,0.572,0.542,0.53,0.527,0.519,0.507,0.481,0.478]
COD
2219228
C19H15N3O
data_[H60C76N12O4] loop_ _atom_type_symbol _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 [26.0537] _cell_length_b [4.5475] _cell_length_c [12.0423] _cell_angle_alpha [90.0000] _cell_angle_beta [90.6000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H15C19N3O] _chemical_formula_sum '[H60 C76 N12 O4]' _cell_volume [1426.6838] _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 0.0222 0.7005 0.4242 1.0 H H1 4 0.0279 0.6082 0.7460 1.0 H H2 4 0.0798 0.6515 0.0608 1.0 H H3 4 0.0908 0.2409 0.2065 1.0 H H4 4 0.1423 0.1910 0.5219 1.0 H H5 4 0.1852 0.6789 0.5770 1.0 H H6 4 0.2365 0.6783 0.8931 1.0 H H7 4 0.2457 0.1694 0.0324 1.0 H H8 4 0.2969 0.1752 0.3485 1.0 H H9 4 0.3277 0.5930 0.0300 1.0 H H10 4 0.3421 0.5191 0.2915 1.0 H H11 4 0.4115 0.6332 0.8270 1.0 H H12 4 0.4196 0.1172 0.9538 1.0 H H13 4 0.4709 0.2086 0.2681 1.0 H H14 4 0.4757 0.1753 0.5811 1.0 C C15 4 0.0475 0.6621 0.9078 1.0 C C16 4 0.0507 0.5467 0.8013 1.0 C C17 4 0.0819 0.5724 0.9898 1.0 C C18 4 0.0884 0.1623 0.2775 1.0 C C19 4 0.1192 0.1330 0.4666 1.0 C C20 4 0.1225 0.2474 0.8618 1.0 C C21 4 0.2044 0.7148 0.7388 1.0 C C22 4 0.2075 0.6087 0.6315 1.0 C C23 4 0.2383 0.6073 0.8208 1.0 C C24 4 0.2437 0.1013 0.1050 1.0 C C25 4 0.2745 0.1048 0.2941 1.0 C C26 4 0.2774 0.2128 0.1853 1.0 C C27 4 0.3433 0.5621 0.2161 1.0 C C28 4 0.3795 0.7206 0.6766 1.0 C C29 4 0.3818 0.6418 0.5636 1.0 C C30 4 0.4132 0.5849 0.7521 1.0 C C31 4 0.4180 0.0647 0.0283 1.0 C C32 4 0.4488 0.1195 0.2172 1.0 C C33 4 0.4513 0.1905 0.1050 1.0 N N34 4 0.1469 0.0360 0.7639 0.131 N N35 4 0.1628 0.0337 0.8501 0.869 N N36 4 0.1650 0.5700 0.2529 0.869 N N37 4 0.1809 0.5760 0.3304 0.131 N N38 4 0.3127 0.0728 0.6484 1.0 O O39 4 0.3493 0.7401 0.9884 1.0 ]
[0.447,0.958,0.966,0.075,0.952,0.235,0.447,0.696,0.948,0.332,0.5,0.467,0.696,0.686,0.684,0.724,0.259,0.716,0.988,0.564,1.0,0.717,0.31,0.285,0.238,0.193,0.173,0.152,0.142,0.137,0.126,0.114,0.104,0.099,0.091,0.089,0.082,0.08,0.076,0.076]
COD
2226599
C5H5CoN7O2
data_[Co4H20C20N28O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0891] _cell_length_b [10.1220] _cell_length_c [12.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [113.0800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CoH5C5N7O2] _chemical_formula_sum '[Co4 H20 C20 N28 O8]' _cell_volume [837.3675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.3099 0.6108 0.4616 1.0 H H1 4 0.0450 0.1360 0.1730 1.0 H H2 4 0.0780 0.0340 0.1260 1.0 H H3 4 0.2529 0.1337 0.5356 1.0 H H4 4 0.2669 0.5371 0.9184 1.0 H H5 4 0.2724 0.0936 0.7183 1.0 C C6 4 0.2650 0.0474 0.5627 1.0 C C7 4 0.2719 0.5579 0.9909 1.0 C C8 4 0.2756 0.0249 0.6704 1.0 C C9 4 0.2908 0.6985 0.1258 1.0 C C10 4 0.2914 0.6065 0.2052 1.0 N N11 4 0.1639 0.2344 0.3363 1.0 N N12 4 0.2624 0.1837 0.8945 1.0 N N13 4 0.2849 0.6814 0.0197 1.0 N N14 4 0.2971 0.6840 0.6749 1.0 N N15 4 0.3036 0.6727 0.3013 1.0 N N16 4 0.3051 0.6973 0.7803 1.0 N N17 4 0.3650 0.0988 0.9564 1.0 O O18 4 0.0066 0.1028 0.1162 1.0 O O19 4 0.2961 0.5687 0.6237 1.0 ]
[0.43,0.171,0.345,0.3,0.558,0.505,0.394,0.512,0.745,0.438,0.592,0.531,0.487,0.435,0.594,0.285,0.647,0.678,0.671,0.627,1.0,0.474,0.427,0.312,0.288,0.285,0.274,0.264,0.263,0.258,0.256,0.245,0.229,0.218,0.212,0.193,0.193,0.183,0.178,0.177]
COD
2016972
C4H10O6Zn
data_[Zn4H40C16O24] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.2904] _cell_length_b [5.3425] _cell_length_c [10.9616] _cell_angle_alpha [90.0000] _cell_angle_beta [99.5900] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ZnH10(C2O3)2] _chemical_formula_sum '[Zn4 H40 C16 O24]' _cell_volume [825.1764] _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 0.0000 0.1288 0.2500 1.0 H H1 8 0.0805 0.1360 0.9240 1.0 H H2 8 0.0962 0.2290 0.8290 1.0 H H3 8 0.1381 0.2828 0.5615 1.0 H H4 8 0.1916 0.4840 0.0162 1.0 H H5 8 0.2305 0.3895 0.6454 1.0 C C6 8 0.1141 0.3949 0.1493 1.0 C C7 8 0.1737 0.4334 0.5877 1.0 O O8 8 0.0702 0.2153 0.0919 1.0 O O9 8 0.0847 0.1154 0.8541 1.0 O O10 8 0.1050 0.4302 0.2604 1.0 ]
[0.452,0.399,0.182,0.701,0.534,0.684,0.306,0.925,0.79,0.563,0.603,0.652,0.277,0.596,0.753,0.592,0.519,0.681,0.644,0.685,1.0,0.892,0.789,0.751,0.71,0.705,0.589,0.567,0.49,0.451,0.407,0.395,0.382,0.374,0.371,0.368,0.361,0.347,0.341,0.329]
COD
4120062
C84H122GeS2
data_[Ge4H488C336S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 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 [C2/c] _cell_length_a [17.6340] _cell_length_b [25.4852] _cell_length_c [16.9810] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5570] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [GeH122(C42S)2] _chemical_formula_sum '[Ge4 H488 C336 S8]' _cell_volume [7595.4989] _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 [ Ge Ge0 4 0.0000 0.3161 0.2500 1.0 H H1 8 0.0108 0.0417 0.8914 1.0 H H2 8 0.0139 0.4978 0.7943 0.31 H H3 8 0.0180 0.4916 0.1274 0.69 H H4 8 0.0231 0.4925 0.6237 0.31 H H5 8 0.0244 0.0117 0.3450 1.0 H H6 8 0.0269 0.4685 0.9333 0.69 H H7 8 0.0308 0.4469 0.8486 0.31 H H8 8 0.0333 0.0270 0.0379 1.0 H H9 8 0.0374 0.4696 0.4454 0.69 H H10 8 0.0410 0.2210 0.0489 1.0 H H11 8 0.0446 0.0262 0.6854 1.0 H H12 8 0.0560 0.2776 0.4099 1.0 H H13 8 0.0562 0.1876 0.9723 1.0 H H14 8 0.0622 0.1945 0.6451 1.0 H H15 8 0.0655 0.1053 0.3547 1.0 H H16 8 0.0681 0.3188 0.4811 1.0 H H17 8 0.0683 0.3046 0.8319 1.0 H H18 8 0.0701 0.3929 0.0985 1.0 H H19 8 0.0716 0.1363 0.6119 1.0 H H20 8 0.0759 0.3645 0.8601 1.0 H H21 8 0.0776 0.3357 0.6913 1.0 H H22 8 0.0791 0.1626 0.7855 1.0 H H23 8 0.0805 0.2481 0.9782 1.0 H H24 8 0.0813 0.4810 0.8062 0.69 H H25 8 0.0815 0.4768 0.4454 0.31 H H26 8 0.0827 0.1666 0.3458 1.0 H H27 8 0.0836 0.1042 0.7518 1.0 H H28 8 0.0876 0.3950 0.7219 1.0 H H29 8 0.0953 0.3326 0.1067 1.0 H H30 8 0.0982 0.1058 0.0206 1.0 H H31 8 0.1011 0.2605 0.4922 1.0 H H32 8 0.1032 0.0506 0.5341 1.0 H H33 8 0.1089 0.4027 0.4390 1.0 H H34 8 0.1121 0.0429 0.2386 1.0 H H35 8 0.1133 0.2496 0.7394 1.0 H H36 8 0.1163 0.1356 0.4235 1.0 H H37 8 0.1245 0.3682 0.0380 1.0 H H38 8 0.1253 0.4634 0.2231 1.0 H H39 8 0.1263 0.1823 0.5870 1.0 H H40 8 0.1333 0.3212 0.8997 1.0 H H41 8 0.1445 0.4383 0.9023 0.31 H H42 8 0.1489 0.4407 0.9213 0.69 H H43 8 0.1500 0.3693 0.6713 1.0 H H44 8 0.1501 0.1259 0.8141 1.0 H H45 8 0.1578 0.0012 0.5254 1.0 H H46 8 0.1598 0.0316 0.6080 1.0 H H47 8 0.1743 0.0411 0.3573 1.0 H H48 8 0.1751 0.4733 0.8339 0.31 H H49 8 0.1765 0.2305 0.0784 1.0 H H50 8 0.1773 0.4974 0.9522 0.69 H H51 8 0.1779 0.4618 0.1115 1.0 H H52 8 0.1874 0.1557 0.9545 1.0 H H53 8 0.1879 0.2766 0.3986 1.0 H H54 8 0.1904 0.1271 0.6858 1.0 H H55 8 0.1950 0.3714 0.8076 1.0 H H56 8 0.1991 0.3527 0.5232 1.0 H H57 8 0.2015 0.4860 0.9247 0.31 H H58 8 0.2064 0.4737 0.8732 0.69 H H59 8 0.2109 0.2161 0.9492 1.0 H H60 8 0.2126 0.1491 0.3376 1.0 H H61 8 0.2201 0.3552 0.1461 1.0 H H62 8 0.2302 0.0752 0.4169 1.0 H H63 8 0.2309 0.1646 0.5244 1.0 H H64 8 0.2311 0.2940 0.5308 1.0 H H65 8 0.2352 0.4272 0.0657 1.0 H H66 8 0.2408 0.0544 0.8453 1.0 H H67 8 0.2417 0.3220 0.9894 1.0 H H68 8 0.2449 0.4403 0.6682 1.0 C C69 8 0.0143 0.0125 0.6385 1.0 C C70 8 0.0220 0.4849 0.8489 0.31 C C71 8 0.0296 0.4978 0.4061 0.69 C C72 8 0.0655 0.0163 0.0869 1.0 C C73 8 0.0760 0.2155 0.0082 1.0 C C74 8 0.0897 0.4884 0.3906 0.31 C C75 8 0.0910 0.2895 0.4546 1.0 C C76 8 0.0950 0.4985 0.3558 0.69 C C77 8 0.0988 0.1683 0.6299 1.0 C C78 8 0.1006 0.0660 0.1239 1.0 C C79 8 0.1035 0.1330 0.3662 1.0 C C80 8 0.1042 0.3324 0.8505 1.0 C C81 8 0.1116 0.3679 0.0929 1.0 C C82 8 0.1134 0.1353 0.7693 1.0 C C83 8 0.1134 0.1084 0.0757 1.0 C C84 8 0.1145 0.3625 0.7111 1.0 C C85 8 0.1155 0.4417 0.3358 1.0 C C86 8 0.1219 0.0711 0.2044 1.0 C C87 8 0.1237 0.3991 0.3869 1.0 C C88 8 0.1271 0.0200 0.5613 1.0 C C89 8 0.1333 0.4351 0.2593 1.0 C C90 8 0.1475 0.1544 0.1049 1.0 C C91 8 0.1534 0.3512 0.3641 1.0 C C92 8 0.1545 0.1998 0.0476 1.0 C C93 8 0.1557 0.1555 0.7015 1.0 C C94 8 0.1572 0.1163 0.2369 1.0 C C95 8 0.1590 0.3431 0.7874 1.0 C C96 8 0.1592 0.4738 0.8876 0.31 C C97 8 0.1629 0.3882 0.2331 1.0 C C98 8 0.1631 0.4760 0.9051 0.69 C C99 8 0.1653 0.3072 0.4248 1.0 C C100 8 0.1674 0.2491 0.7456 1.0 C C101 8 0.1716 0.1582 0.1863 1.0 C C102 8 0.1746 0.3462 0.2868 1.0 C C103 8 0.1754 0.1199 0.3262 1.0 C C104 8 0.1759 0.2525 0.2361 1.0 C C105 8 0.1815 0.3838 0.1481 1.0 C C106 8 0.2043 0.2033 0.7278 1.0 C C107 8 0.2056 0.2945 0.7721 1.0 C C108 8 0.2075 0.1862 0.9849 1.0 C C109 8 0.2120 0.0694 0.3612 1.0 C C110 8 0.2146 0.2062 0.2177 1.0 C C111 8 0.2154 0.2977 0.2641 1.0 C C112 8 0.2166 0.4342 0.1172 1.0 C C113 8 0.2212 0.3239 0.4949 1.0 S S114 8 0.0749 0.2457 0.2247 1.0 ]
[0.28,0.28,0.274,0.353,0.414,0.131,0.467,0.353,0.131,0.396,0.218,0.14,0.35,0.096,0.414,0.467,0.457,0.396,0.353,0.683,1.0,0.674,0.603,0.446,0.355,0.319,0.292,0.28,0.254,0.25,0.242,0.242,0.238,0.234,0.218,0.216,0.215,0.211,0.211,0.208]
COD
2209623
C26H18F2N2O4
data_[H72C104N8O16F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [18.3750] _cell_length_b [18.2360] _cell_length_c [6.5954] _cell_angle_alpha [90.0000] _cell_angle_beta [93.6800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H9C13NO2F] _chemical_formula_sum '[H72 C104 N8 O16 F8]' _cell_volume [2205.4726] _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 0.0238 0.1323 0.8342 1.0 H H1 4 0.0297 0.6911 0.9381 1.0 H H2 4 0.0443 0.5939 0.4066 1.0 H H3 4 0.0726 0.0406 0.2520 1.0 H H4 4 0.1042 0.1623 0.2611 1.0 H H5 4 0.1096 0.5338 0.0150 1.0 H H6 4 0.1544 0.7072 0.9689 1.0 H H7 4 0.1658 0.2104 0.5478 1.0 H H8 4 0.1701 0.6131 0.4278 1.0 H H9 4 0.1710 0.0137 0.8015 1.0 H H10 4 0.3085 0.1039 0.6222 1.0 H H11 4 0.3176 0.7126 0.4116 1.0 H H12 4 0.3724 0.0224 0.1370 1.0 H H13 4 0.4084 0.2030 0.2231 1.0 H H14 4 0.4289 0.5252 0.3642 1.0 H H15 4 0.4350 0.5660 0.0530 1.0 H H16 4 0.4720 0.6750 0.8440 1.0 H H17 4 0.4834 0.1697 0.9698 1.0 C C18 4 0.0263 0.6402 0.6740 1.0 C C19 4 0.0582 0.6743 0.8361 1.0 C C20 4 0.0668 0.6171 0.5196 1.0 C C21 4 0.0992 0.0597 0.3645 1.0 C C22 4 0.1171 0.1321 0.3713 1.0 C C23 4 0.1202 0.0161 0.5220 1.0 C C24 4 0.1323 0.6849 0.8540 1.0 C C25 4 0.1419 0.6284 0.5321 1.0 C C26 4 0.1542 0.1608 0.5415 1.0 C C27 4 0.1574 0.0441 0.6923 1.0 C C28 4 0.1730 0.6619 0.6990 1.0 C C29 4 0.1736 0.1160 0.6989 1.0 C C30 4 0.2825 0.1471 0.8885 1.0 C C31 4 0.2945 0.6363 0.6167 1.0 C C32 4 0.3110 0.5658 0.6804 1.0 C C33 4 0.3148 0.1761 0.0684 1.0 C C34 4 0.3282 0.1246 0.7424 1.0 C C35 4 0.3287 0.6653 0.4562 1.0 C C36 4 0.3612 0.5246 0.5902 1.0 C C37 4 0.3800 0.6239 0.3603 1.0 C C38 4 0.3885 0.1839 0.1011 1.0 C C39 4 0.3951 0.5535 0.4287 1.0 C C40 4 0.4037 0.1326 0.7732 1.0 C C41 4 0.4205 0.6585 0.1955 1.0 C C42 4 0.4333 0.1631 0.9510 1.0 C C43 4 0.4492 0.1044 0.6101 1.0 N N44 4 0.4399 0.6133 0.0488 1.0 N N45 4 0.4865 0.6378 0.9060 1.0 O O46 4 0.2084 0.1452 0.8743 1.0 O O47 4 0.2466 0.6788 0.7226 1.0 O O48 4 0.4301 0.0525 0.4997 1.0 O O49 4 0.4350 0.7241 0.1942 1.0 F F50 4 0.2705 0.1953 0.2141 1.0 F F51 4 0.2772 0.5391 0.8405 1.0 ]
[0.216,0.317,0.35,0.326,0.467,0.12,0.267,0.516,0.327,0.322,0.63,0.622,0.314,0.17,0.62,0.638,0.645,0.408,0.525,0.494,1.0,0.515,0.484,0.44,0.435,0.344,0.302,0.297,0.263,0.251,0.213,0.175,0.172,0.156,0.148,0.145,0.119,0.119,0.118,0.116]
COD
2227832
C12H22N4O10
data_[H22C12N4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9184] _cell_length_b [7.1336] _cell_length_c [9.3652] _cell_angle_alpha [92.0000] _cell_angle_beta [100.5590] _cell_angle_gamma [109.8350] _symmetry_Int_Tables_number [2] _chemical_formula_structural [H11C6N2O5] _chemical_formula_sum '[H22 C12 N4 O10]' _cell_volume [425.0570] _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 0.0430 0.6600 0.8030 1.0 H H1 2 0.0810 0.0915 0.3916 1.0 H H2 2 0.1180 0.3730 0.7852 1.0 H H3 2 0.1270 0.5000 0.1650 1.0 H H4 2 0.1638 0.2805 0.9878 1.0 H H5 2 0.3010 0.2450 0.6250 1.0 H H6 2 0.3180 0.0840 0.2330 1.0 H H7 2 0.3193 0.7639 0.6382 1.0 H H8 2 0.3276 0.6599 0.3852 1.0 H H9 2 0.3430 0.7400 0.0685 1.0 H H10 2 0.4755 0.6480 0.9039 1.0 C C11 2 0.2302 0.1404 0.4158 1.0 C C12 2 0.2344 0.0328 0.9256 1.0 C C13 2 0.2585 0.2548 0.9268 1.0 C C14 2 0.4412 0.7798 0.5998 1.0 C C15 2 0.4456 0.7236 0.4622 1.0 C C16 2 0.4857 0.3886 0.9955 1.0 N N17 2 0.3477 0.2245 0.5457 1.0 N N18 2 0.3548 0.1360 0.3259 1.0 O O19 2 0.0277 0.4673 0.2135 1.0 O O20 2 0.1838 0.9277 0.8063 1.0 O O21 2 0.1961 0.2995 0.7826 1.0 O O22 2 0.2677 0.9702 0.0496 1.0 O O23 2 0.3744 0.6409 0.0906 1.0 ]
[0.452,0.439,0.391,0.282,0.307,0.274,0.502,0.294,0.295,0.591,0.511,0.628,0.39,0.549,0.701,0.432,0.347,0.626,0.637,0.442,1.0,0.918,0.818,0.615,0.514,0.505,0.473,0.453,0.446,0.422,0.381,0.379,0.378,0.357,0.352,0.342,0.34,0.327,0.302,0.3]