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
|
2021338
|
C67H70B2Br2Cl2CoF8N10O6
|
data_[Co2B4H140C134Br4N20Cl4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.1820]
_cell_length_b [16.2426]
_cell_length_c [17.7898]
_cell_angle_alpha [95.8495]
_cell_angle_beta [107.3297]
_cell_angle_gamma [104.7128]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoB2H70C67Br2N10Cl2(O3F4)2]
_chemical_formula_sum '[Co2 B4 H140 C134 Br4 N20 Cl4 O12 F16]'
_cell_volume [3451.1986]
_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 0.2646 0.4193 0.6201 1.0
B B1 2 0.2065 0.7122 0.9092 1.0
B B2 2 0.2630 0.1135 0.2669 1.0
H H3 2 0.0208 0.4651 0.8345 1.0
H H4 2 0.0264 0.9444 0.8846 1.0
H H5 2 0.0264 0.3030 0.9115 1.0
H H6 2 0.0276 0.8029 0.8405 1.0
H H7 2 0.0280 0.5938 0.0340 1.0
H H8 2 0.0292 0.4816 0.1126 1.0
H H9 2 0.0379 0.4934 0.3510 1.0
H H10 2 0.0465 0.1979 0.8221 1.0
H H11 2 0.0514 0.3745 0.2712 1.0
H H12 2 0.0551 0.1673 0.2297 1.0
H H13 2 0.0616 0.1035 0.3298 1.0
H H14 2 0.0659 0.9768 0.8130 1.0
H H15 2 0.0754 0.6669 0.2771 1.0
H H16 2 0.0898 0.4745 0.9783 1.0
H H17 2 0.0953 0.7707 0.0231 1.0
H H18 2 0.0958 0.1979 0.9159 1.0
H H19 2 0.0993 0.5785 0.1596 1.0
H H20 2 0.1092 0.9032 0.0431 1.0
H H21 2 0.1119 0.9532 0.3790 1.0
H H22 2 0.1266 0.9014 0.1358 1.0
H H23 2 0.1298 0.7958 0.5144 1.0
H H24 2 0.1333 0.3505 0.1126 1.0
H H25 2 0.1362 0.0980 0.0046 1.0
H H26 2 0.1408 0.1265 0.7234 1.0
H H27 2 0.1424 0.8075 0.7690 1.0
H H28 2 0.1481 0.9469 0.8835 1.0
H H29 2 0.1483 0.1596 0.8552 1.0
H H30 2 0.1690 0.2946 0.3312 1.0
H H31 2 0.1791 0.7175 0.6785 1.0
H H32 2 0.1909 0.4297 0.1876 1.0
H H33 2 0.1951 0.5634 0.7687 1.0
H H34 2 0.2032 0.0858 0.0917 1.0
H H35 2 0.2053 0.2412 0.0928 1.0
H H36 2 0.2083 0.3368 0.1966 1.0
H H37 2 0.2084 0.7801 0.2574 1.0
H H38 2 0.2244 0.8965 0.1013 1.0
H H39 2 0.2249 0.9239 0.3072 1.0
H H40 2 0.2260 0.5014 0.9388 1.0
H H41 2 0.2271 0.0470 0.0146 1.0
H H42 2 0.2456 0.7576 0.6222 1.0
H H43 2 0.2638 0.0869 0.8279 1.0
H H44 2 0.2667 0.8126 0.7083 1.0
H H45 2 0.2817 0.0207 0.5329 1.0
H H46 2 0.2903 0.0002 0.8000 1.0
H H47 2 0.2980 0.2657 0.4590 1.0
H H48 2 0.3060 0.1873 0.9971 1.0
H H49 2 0.3109 0.2546 0.8463 1.0
H H50 2 0.3404 0.5312 0.1708 1.0
H H51 2 0.3439 0.7923 0.0881 1.0
H H52 2 0.3540 0.9201 0.5706 1.0
H H53 2 0.3566 0.7054 0.8008 1.0
H H54 2 0.3696 0.1777 0.0863 1.0
H H55 2 0.3794 0.6339 0.4787 1.0
H H56 2 0.3806 0.0926 0.8155 1.0
H H57 2 0.3900 0.8552 0.2228 1.0
H H58 2 0.3953 0.9888 0.7270 1.0
H H59 2 0.4045 0.9954 0.0628 1.0
H H60 2 0.4081 0.6775 0.0541 1.0
H H61 2 0.4200 0.2837 0.3156 1.0
H H62 2 0.4279 0.9679 0.3403 1.0
H H63 2 0.4329 0.0381 0.1810 1.0
H H64 2 0.4377 0.8990 0.6466 1.0
H H65 2 0.4499 0.3138 0.0511 1.0
H H66 2 0.4622 0.0261 0.4273 1.0
H H67 2 0.4662 0.6848 0.4401 1.0
H H68 2 0.4696 0.0073 0.9148 1.0
H H69 2 0.4874 0.2148 0.2267 1.0
H H70 2 0.4884 0.0529 0.5835 1.0
H H71 2 0.4968 0.9175 0.9236 1.0
H H72 2 0.4980 0.1967 0.6761 1.0
C C73 2 0.0028 0.8496 0.5082 1.0
C C74 2 0.0149 0.7410 0.3411 1.0
C C75 2 0.0237 0.1251 0.3613 1.0
C C76 2 0.0241 0.8437 0.8027 1.0
C C77 2 0.0244 0.5392 0.1303 1.0
C C78 2 0.0272 0.8276 0.3736 1.0
C C79 2 0.0273 0.4271 0.9395 1.0
C C80 2 0.0346 0.1474 0.5742 1.0
C C81 2 0.0503 0.1207 0.4414 1.0
C C82 2 0.0602 0.8380 0.6731 1.0
C C83 2 0.0702 0.9362 0.8502 1.0
C C84 2 0.0738 0.3322 0.6516 1.0
C C85 2 0.0830 0.7251 0.2984 1.0
C C86 2 0.0832 0.4591 0.3739 1.0
C C87 2 0.0904 0.8153 0.5458 1.0
C C88 2 0.0916 0.3893 0.3272 1.0
C C89 2 0.1048 0.8947 0.3591 1.0
C C90 2 0.1144 0.2043 0.8670 1.0
C C91 2 0.1198 0.8093 0.6243 1.0
C C92 2 0.1216 0.1114 0.6029 1.0
C C93 2 0.1433 0.4770 0.4554 1.0
C C94 2 0.1436 0.8792 0.0891 1.0
C C95 2 0.1596 0.3410 0.3629 1.0
C C96 2 0.1619 0.7923 0.2861 1.0
C C97 2 0.1670 0.3682 0.9062 1.0
C C98 2 0.1686 0.1043 0.6847 1.0
C C99 2 0.1698 0.0799 0.5492 1.0
C C100 2 0.1721 0.8775 0.3161 1.0
C C101 2 0.1954 0.2927 0.8791 1.0
C C102 2 0.1995 0.3777 0.1602 1.0
C C103 2 0.2081 0.0951 0.0392 1.0
C C104 2 0.2107 0.7709 0.6615 1.0
C C105 2 0.2133 0.3617 0.4454 1.0
C C106 2 0.2270 0.5422 0.7324 1.0
C C107 2 0.2431 0.4513 0.9204 1.0
C C108 2 0.2515 0.0673 0.7096 1.0
C C109 2 0.2524 0.0411 0.5714 1.0
C C110 2 0.2827 0.3115 0.4869 1.0
C C111 2 0.2933 0.0317 0.6516 1.0
C C112 2 0.2935 0.3042 0.8652 1.0
C C113 2 0.2975 0.1796 0.0496 1.0
C C114 2 0.3003 0.4027 0.1351 1.0
C C115 2 0.3008 0.0612 0.7957 1.0
C C116 2 0.3282 0.5945 0.7220 1.0
C C117 2 0.3322 0.3356 0.0967 1.0
C C118 2 0.3416 0.4591 0.9073 1.0
C C119 2 0.3634 0.4871 0.1475 1.0
C C120 2 0.3713 0.3875 0.8777 1.0
C C121 2 0.3828 0.6796 0.7630 1.0
C C122 2 0.3882 0.6714 0.4391 1.0
C C123 2 0.3891 0.7710 0.1291 1.0
C C124 2 0.4090 0.3265 0.6869 1.0
C C125 2 0.4140 0.9464 0.6228 1.0
C C126 2 0.4165 0.8085 0.2092 1.0
C C127 2 0.4273 0.7030 0.1089 1.0
C C128 2 0.4281 0.3575 0.0764 1.0
C C129 2 0.4579 0.6004 0.6598 1.0
C C130 2 0.4612 0.5114 0.1272 1.0
C C131 2 0.4691 0.4021 0.8586 1.0
C C132 2 0.4762 0.7262 0.7478 1.0
C C133 2 0.4785 0.2912 0.7502 1.0
C C134 2 0.4824 0.0272 0.0938 1.0
C C135 2 0.4829 0.7775 0.2693 1.0
C C136 2 0.4842 0.3137 0.3045 1.0
C C137 2 0.4883 0.9934 0.3916 1.0
C C138 2 0.4918 0.4434 0.0931 1.0
C C139 2 0.4940 0.6715 0.1688 1.0
Br Br140 2 0.1406 0.5761 0.5193 1.0
Br Br141 2 0.4843 0.4591 0.4066 1.0
N N142 2 0.0685 0.3565 0.9176 1.0
N N143 2 0.0850 0.8267 0.7496 1.0
N N144 2 0.0936 0.4088 0.6974 1.0
N N145 2 0.1845 0.4657 0.6892 1.0
N N146 2 0.2047 0.4297 0.4926 1.0
N N147 2 0.2679 0.2519 0.0820 1.0
N N148 2 0.3214 0.3339 0.5639 1.0
N N149 2 0.3657 0.5544 0.6693 1.0
N N150 2 0.3699 0.9899 0.6756 1.0
N N151 2 0.3861 0.2910 0.6103 1.0
Cl Cl152 2 0.2973 0.6145 0.3417 1.0
Cl Cl153 2 0.3609 0.7676 0.4662 1.0
O O154 2 0.1013 0.7886 0.0707 1.0
O O155 2 0.1261 0.3161 0.6049 1.0
O O156 2 0.1352 0.0864 0.4705 1.0
O O157 2 0.3777 0.3891 0.7107 1.0
O O158 2 0.4119 0.5414 0.9240 1.0
O O159 2 0.4953 0.0432 0.1758 1.0
F F160 2 0.1762 0.6530 0.9523 0.561
F F161 2 0.2026 0.7880 0.9469 0.561
F F162 2 0.3297 0.7245 0.9283 0.561
F F163 2 0.1179 0.6930 0.9397 0.439
F F164 2 0.1547 0.6923 0.8279 1.0
F F165 2 0.1648 0.0484 0.2476 1.0
F F166 2 0.2432 0.1824 0.2301 1.0
F F167 2 0.2445 0.7998 0.9261 0.439
F F168 2 0.2650 0.6640 0.9285 0.439
F F169 2 0.3106 0.1425 0.3479 1.0
F F170 2 0.3382 0.0840 0.2384 1.0
]
|
[0.289,0.273,0.291,0.228,0.604,0.292,0.677,0.267,0.271,0.462,0.741,0.23,0.296,0.551,0.613,0.718,0.564,0.275,0.539,0.549,1.0,0.826,0.694,0.572,0.536,0.534,0.501,0.497,0.495,0.462,0.422,0.398,0.397,0.387,0.38,0.371,0.362,0.35,0.335,0.333]
|
COD
|
2207217
|
C22H22N6S
|
data_[H88C88S4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0753]
_cell_length_b [20.9240]
_cell_length_c [11.5180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C22SN6]
_chemical_formula_sum '[H88 C88 S4 N24]'
_cell_volume [2072.4564]
_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 0.6431 0.6443 1.0
H H1 4 0.0172 0.7285 0.7731 1.0
H H2 4 0.0231 0.1559 0.5565 1.0
H H3 4 0.0411 0.1125 0.3741 1.0
H H4 4 0.0742 0.5927 0.9757 1.0
H H5 4 0.0895 0.0923 0.6254 1.0
H H6 4 0.1075 0.0489 0.4430 1.0
H H7 4 0.1839 0.2098 0.4386 1.0
H H8 4 0.1840 0.6873 0.2807 1.0
H H9 4 0.1987 0.1692 0.2554 1.0
H H10 4 0.2339 0.5935 0.8372 1.0
H H11 4 0.2393 0.0518 0.1759 1.0
H H12 4 0.2611 0.1498 0.0287 1.0
H H13 4 0.2729 0.0123 0.5967 1.0
H H14 4 0.3035 0.2303 0.2909 1.0
H H15 4 0.3255 0.7284 0.5218 1.0
H H16 4 0.3335 0.6865 0.1522 1.0
H H17 4 0.3652 0.2062 0.4961 1.0
H H18 4 0.3795 0.1622 0.3126 1.0
H H19 4 0.4431 0.6485 0.9578 1.0
H H20 4 0.4837 0.5409 0.2204 1.0
H H21 4 0.4932 0.1186 0.8082 1.0
C C22 4 0.0288 0.1104 0.5483 1.0
C C23 4 0.0373 0.5401 0.3742 1.0
C C24 4 0.0738 0.6770 0.6460 1.0
C C25 4 0.0800 0.7282 0.7233 1.0
C C26 4 0.1041 0.0950 0.4521 1.0
C C27 4 0.1622 0.6198 0.4919 1.0
C C28 4 0.1671 0.6760 0.5707 1.0
C C29 4 0.1785 0.7212 0.2271 1.0
C C30 4 0.2196 0.0157 0.2155 1.0
C C31 4 0.2640 0.7279 0.5728 1.0
C C32 4 0.2687 0.7211 0.1511 1.0
C C33 4 0.2752 0.1855 0.4393 1.0
C C34 4 0.2838 0.5918 0.4662 1.0
C C35 4 0.2906 0.1869 0.3131 1.0
C C36 4 0.3332 0.5774 0.8493 1.0
C C37 4 0.3421 0.1389 0.9994 1.0
C C38 4 0.3497 0.5200 0.7921 1.0
C C39 4 0.3716 0.0294 0.6105 1.0
C C40 4 0.3879 0.0876 0.5551 1.0
C C41 4 0.4588 0.6103 0.9223 1.0
C C42 4 0.4639 0.1225 0.8783 1.0
C C43 4 0.4989 0.5027 0.1845 1.0
S S44 4 0.2259 0.5257 0.3743 1.0
N N45 4 0.0216 0.5892 0.4391 1.0
N N46 4 0.0771 0.0001 0.1988 1.0
N N47 4 0.2622 0.1206 0.4829 1.0
N N48 4 0.3256 0.1407 0.8783 1.0
N N49 4 0.4423 0.6100 0.5079 1.0
N N50 4 0.4782 0.1208 0.0731 1.0
]
|
[0.377,0.186,0.288,0.296,0.186,0.511,0.764,0.229,0.47,0.34,0.466,0.094,0.261,0.148,0.348,0.998,0.18,0.747,0.438,0.566,1.0,0.591,0.561,0.389,0.377,0.305,0.293,0.289,0.274,0.269,0.269,0.25,0.227,0.214,0.212,0.207,0.202,0.197,0.196,0.187]
|
COD
|
2216123
|
C22H24AgN5O3S
|
data_[Ag4H96C88S4N20O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6830]
_cell_length_b [13.9870]
_cell_length_c [15.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH24C22SN5O3]
_chemical_formula_sum '[Ag4 H96 C88 S4 N20 O12]'
_cell_volume [2248.0532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1949 0.7245 0.0343 1.0
H H1 4 0.0787 0.2058 0.4587 1.0
H H2 4 0.0929 0.1578 0.0574 1.0
H H3 4 0.1022 0.1209 0.9628 1.0
H H4 4 0.1072 0.1743 0.5586 1.0
H H5 4 0.1173 0.0327 0.7944 1.0
H H6 4 0.1283 0.0781 0.3413 1.0
H H7 4 0.1543 0.2134 0.7404 1.0
H H8 4 0.1574 0.5951 0.8508 1.0
H H9 4 0.1654 0.5567 0.4520 1.0
H H10 4 0.1702 0.5020 0.0920 1.0
H H11 4 0.1786 0.0424 0.1927 1.0
H H12 4 0.2147 0.6293 0.7014 1.0
H H13 4 0.2285 0.2052 0.8394 1.0
H H14 4 0.2997 0.2408 0.7661 1.0
H H15 4 0.3580 0.7350 0.2310 1.0
H H16 4 0.3789 0.1076 0.5143 1.0
H H17 4 0.3901 0.0065 0.2828 1.0
H H18 4 0.3915 0.0656 0.0535 1.0
H H19 4 0.4211 0.6505 0.4390 1.0
H H20 4 0.4275 0.6868 0.9584 1.0
H H21 4 0.4310 0.7116 0.1810 1.0
H H22 4 0.4334 0.1271 0.7224 1.0
H H23 4 0.4524 0.0992 0.3305 1.0
H H24 4 0.4733 0.0004 0.3795 1.0
C C25 4 0.1391 0.1720 0.5041 1.0
C C26 4 0.1403 0.0412 0.3926 1.0
C C27 4 0.1468 0.1233 0.0245 1.0
C C28 4 0.1564 0.5544 0.8985 1.0
C C29 4 0.1636 0.5041 0.0308 1.0
C C30 4 0.1734 0.5539 0.5133 1.0
C C31 4 0.1806 0.0016 0.1453 1.0
C C32 4 0.1928 0.0209 0.7751 1.0
C C33 4 0.2000 0.5931 0.6495 1.0
C C34 4 0.2279 0.5738 0.2592 1.0
C C35 4 0.2351 0.1982 0.7785 1.0
C C36 4 0.2671 0.2228 0.5189 1.0
C C37 4 0.2709 0.1783 0.0306 1.0
C C38 4 0.2710 0.0963 0.7619 1.0
C C39 4 0.3414 0.5913 0.2288 1.0
C C40 4 0.3808 0.1735 0.5227 1.0
C C41 4 0.3813 0.0765 0.7317 1.0
C C42 4 0.3884 0.1316 0.0460 1.0
C C43 4 0.4171 0.5150 0.2148 1.0
C C44 4 0.4636 0.0318 0.3230 1.0
C C45 4 0.4970 0.2209 0.5387 1.0
C C46 4 0.4992 0.6823 0.4497 1.0
S S47 4 0.1269 0.6709 0.2726 1.0
N N48 4 0.1451 0.0727 0.4772 1.0
N N49 4 0.1644 0.0266 0.0587 1.0
N N50 4 0.1711 0.5823 0.9852 1.0
N N51 4 0.1949 0.6284 0.5661 1.0
N N52 4 0.3783 0.6829 0.2071 1.0
O O53 4 0.0301 0.6333 0.3163 1.0
O O54 4 0.0739 0.7048 0.1840 1.0
O O55 4 0.2093 0.7414 0.3244 1.0
]
|
[0.284,0.263,0.188,0.287,0.246,0.356,0.26,0.346,0.201,0.389,0.509,0.299,0.338,0.298,0.57,0.417,0.375,0.296,0.346,0.525,1.0,0.895,0.522,0.518,0.504,0.393,0.369,0.305,0.29,0.258,0.244,0.239,0.212,0.204,0.204,0.201,0.194,0.19,0.171,0.167]
|
COD
|
2226674
|
C19H19NO2
|
data_[H76C76N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2900]
_cell_length_b [8.6930]
_cell_length_c [21.3260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C19NO2]
_chemical_formula_sum '[H76 C76 N4 O8]'
_cell_volume [1536.7287]
_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 0.0050 0.0310 0.2994 1.0
H H1 4 0.1029 0.5081 0.9483 1.0
H H2 4 0.1049 0.5577 0.5678 1.0
H H3 4 0.1229 0.6665 0.9826 1.0
H H4 4 0.1350 0.1338 0.8611 1.0
H H5 4 0.1633 0.0038 0.0028 1.0
H H6 4 0.2089 0.5149 0.1029 1.0
H H7 4 0.2161 0.1681 0.7966 1.0
H H8 4 0.2471 0.0681 0.2298 1.0
H H9 4 0.2736 0.5846 0.9541 1.0
H H10 4 0.2800 0.5943 0.5452 1.0
H H11 4 0.2963 0.0512 0.8435 1.0
H H12 4 0.3421 0.6337 0.8468 1.0
H H13 4 0.3459 0.2253 0.9969 1.0
H H14 4 0.4190 0.0632 0.1492 1.0
H H15 4 0.4205 0.2029 0.5582 1.0
H H16 4 0.4662 0.5866 0.0752 1.0
H H17 4 0.4684 0.1883 0.7616 1.0
H H18 4 0.4780 0.1350 0.0352 1.0
C C19 4 0.0146 0.2341 0.1238 1.0
C C20 4 0.0515 0.1615 0.1806 1.0
C C21 4 0.0685 0.6614 0.2742 1.0
C C22 4 0.1313 0.6866 0.8875 1.0
C C23 4 0.1603 0.6039 0.9487 1.0
C C24 4 0.1956 0.5186 0.5452 1.0
C C25 4 0.2133 0.1006 0.1902 1.0
C C26 4 0.2161 0.6202 0.1880 1.0
C C27 4 0.2170 0.7366 0.2841 1.0
C C28 4 0.2359 0.1452 0.8401 1.0
C C29 4 0.2455 0.6861 0.8406 1.0
C C30 4 0.2567 0.1273 0.0766 1.0
C C31 4 0.2728 0.5735 0.1300 1.0
C C32 4 0.3121 0.7095 0.2288 1.0
C C33 4 0.3122 0.0920 0.1421 1.0
C C34 4 0.3873 0.2031 0.0382 1.0
C C35 4 0.4260 0.6166 0.1139 1.0
C C36 4 0.4673 0.7475 0.7118 1.0
C C37 4 0.4768 0.2046 0.3459 1.0
N N38 4 0.0683 0.5930 0.2156 1.0
O O39 4 0.1260 0.2403 0.0770 1.0
O O40 4 0.3247 0.2339 0.3679 1.0
]
|
[0.189,0.293,0.227,0.261,0.232,0.376,0.238,0.391,0.26,0.092,0.318,0.249,0.217,0.305,0.185,0.274,0.391,0.536,0.216,0.58,1.0,0.965,0.744,0.582,0.553,0.42,0.336,0.317,0.309,0.304,0.295,0.269,0.267,0.252,0.252,0.221,0.219,0.21,0.201,0.197]
|
COD
|
2210166
|
C24H32Cl3CoN4O6
|
data_[Co8H256C192N32Cl24O48]
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 [P2_1/c]
_cell_length_a [11.3620]
_cell_length_b [16.9510]
_cell_length_c [29.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH32C24N4(ClO2)3]
_chemical_formula_sum '[Co8 H256 C192 N32 Cl24 O48]'
_cell_volume [5691.4833]
_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 0.2240 0.5121 0.2572 1.0
Co Co1 4 0.2409 0.2341 0.4513 1.0
H H2 4 0.0009 0.7133 0.3210 1.0
H H3 4 0.0256 0.0876 0.6080 1.0
H H4 4 0.0257 0.1377 0.5214 1.0
H H5 4 0.0401 0.0055 0.1038 1.0
H H6 4 0.0722 0.6975 0.0337 1.0
H H7 4 0.0757 0.0571 0.0051 1.0
H H8 4 0.0887 0.1167 0.3868 1.0
H H9 4 0.0899 0.6419 0.6970 1.0
H H10 4 0.0910 0.2284 0.7398 1.0
H H11 4 0.1011 0.1678 0.8235 1.0
H H12 4 0.1059 0.0289 0.3717 1.0
H H13 4 0.1166 0.0828 0.4974 1.0
H H14 4 0.1328 0.5716 0.5052 1.0
H H15 4 0.1336 0.5213 0.1370 1.0
H H16 4 0.1365 0.0983 0.2466 1.0
H H17 4 0.1519 0.0225 0.8763 1.0
H H18 4 0.1628 0.6787 0.2255 1.0
H H19 4 0.1715 0.0971 0.3469 1.0
H H20 4 0.1719 0.2171 0.5504 1.0
H H21 4 0.1904 0.6585 0.3163 1.0
H H22 4 0.2015 0.7343 0.5831 1.0
H H23 4 0.2114 0.7241 0.7781 1.0
H H24 4 0.2161 0.1306 0.5601 1.0
H H25 4 0.2161 0.6337 0.1563 1.0
H H26 4 0.2173 0.0558 0.4382 1.0
H H27 4 0.2673 0.7129 0.8268 1.0
H H28 4 0.2769 0.0941 0.1929 1.0
H H29 4 0.2805 0.5415 0.8874 1.0
H H30 4 0.2890 0.7137 0.2182 1.0
H H31 4 0.2926 0.1701 0.3848 1.0
H H32 4 0.3162 0.1121 0.8349 1.0
H H33 4 0.3222 0.1339 0.5004 1.0
H H34 4 0.3318 0.1830 0.0495 1.0
H H35 4 0.3398 0.6795 0.3707 1.0
H H36 4 0.3411 0.6078 0.1753 1.0
H H37 4 0.3414 0.2395 0.0914 1.0
H H38 4 0.3485 0.7263 0.7856 1.0
H H39 4 0.3518 0.5945 0.3504 1.0
H H40 4 0.3537 0.5408 0.7894 1.0
H H41 4 0.3555 0.0409 0.8660 1.0
H H42 4 0.3557 0.0217 0.3626 1.0
H H43 4 0.3618 0.0940 0.7543 1.0
H H44 4 0.3645 0.0617 0.6665 1.0
H H45 4 0.3696 0.6196 0.2612 1.0
H H46 4 0.3792 0.5133 0.7401 1.0
H H47 4 0.3895 0.5026 0.9125 1.0
H H48 4 0.3979 0.6018 0.7539 1.0
H H49 4 0.4205 0.1348 0.6915 1.0
H H50 4 0.4249 0.1214 0.5785 1.0
H H51 4 0.4354 0.6623 0.3349 1.0
H H52 4 0.4363 0.5127 0.4523 1.0
H H53 4 0.4518 0.7412 0.0678 1.0
H H54 4 0.4535 0.1954 0.0749 1.0
H H55 4 0.4584 0.6696 0.9262 1.0
H H56 4 0.4584 0.2353 0.5129 1.0
H H57 4 0.4620 0.5141 0.3104 1.0
H H58 4 0.4627 0.1306 0.4438 1.0
H H59 4 0.4645 0.5251 0.2115 1.0
H H60 4 0.4680 0.1291 0.3909 1.0
H H61 4 0.4790 0.1192 0.9369 1.0
H H62 4 0.4810 0.2450 0.8857 1.0
H H63 4 0.4934 0.0763 0.8085 1.0
H H64 4 0.4974 0.0825 0.6601 1.0
H H65 4 0.4992 0.1121 0.5351 1.0
C C66 4 0.0001 0.1911 0.6385 1.0
C C67 4 0.0022 0.0525 0.2094 1.0
C C68 4 0.0057 0.7126 0.0491 1.0
C C69 4 0.0220 0.2341 0.6775 1.0
C C70 4 0.0232 0.7388 0.5880 1.0
C C71 4 0.0274 0.5254 0.3349 1.0
C C72 4 0.0390 0.1153 0.6348 1.0
C C73 4 0.0416 0.1800 0.8433 1.0
C C74 4 0.0594 0.0232 0.1328 1.0
C C75 4 0.0705 0.2147 0.8856 1.0
C C76 4 0.0728 0.6643 0.6689 1.0
C C77 4 0.0771 0.1990 0.7137 1.0
C C78 4 0.0990 0.0792 0.6714 1.0
C C79 4 0.0999 0.1368 0.5061 1.0
C C80 4 0.1136 0.1208 0.7130 1.0
C C81 4 0.1165 0.0785 0.2180 1.0
C C82 4 0.1398 0.0053 0.8466 1.0
C C83 4 0.1399 0.7199 0.6013 1.0
C C84 4 0.1438 0.0792 0.3755 1.0
C C85 4 0.1483 0.0029 0.6649 1.0
C C86 4 0.1495 0.0444 0.9945 1.0
C C87 4 0.1627 0.6806 0.6409 1.0
C C88 4 0.1729 0.0466 0.1430 1.0
C C89 4 0.1829 0.5330 0.4944 1.0
C C90 4 0.1968 0.1684 0.5363 1.0
C C91 4 0.2011 0.0761 0.1860 1.0
C C92 4 0.2216 0.1057 0.9791 1.0
C C93 4 0.2451 0.6653 0.2224 1.0
C C94 4 0.2464 0.0713 0.4087 1.0
C C95 4 0.2587 0.6124 0.1824 1.0
C C96 4 0.2693 0.6713 0.3061 1.0
C C97 4 0.2746 0.7398 0.7984 1.0
C C98 4 0.2891 0.5533 0.4787 1.0
C C99 4 0.3253 0.0062 0.3912 1.0
C C100 4 0.3296 0.0824 0.9625 1.0
C C101 4 0.3327 0.0559 0.8353 1.0
C C102 4 0.3572 0.6499 0.3440 1.0
C C103 4 0.3633 0.0021 0.9629 1.0
C C104 4 0.3811 0.2204 0.0654 1.0
C C105 4 0.4036 0.5482 0.7642 1.0
C C106 4 0.4058 0.1380 0.9451 1.0
C C107 4 0.4064 0.2138 0.5356 1.0
C C108 4 0.4304 0.0381 0.8042 1.0
C C109 4 0.4342 0.1562 0.4163 1.0
C C110 4 0.4347 0.0820 0.6811 1.0
C C111 4 0.4689 0.0300 0.7213 1.0
C C112 4 0.4722 0.2370 0.4165 1.0
C C113 4 0.4740 0.1484 0.5577 1.0
N N114 4 0.0945 0.1878 0.4663 1.0
N N115 4 0.2111 0.5350 0.1942 1.0
N N116 4 0.2268 0.0118 0.8203 1.0
N N117 4 0.2902 0.6236 0.2637 1.0
N N118 4 0.2999 0.1829 0.5092 1.0
N N119 4 0.3073 0.1498 0.4129 1.0
N N120 4 0.3815 0.0422 0.7575 1.0
N N121 4 0.3875 0.2135 0.9388 1.0
Cl Cl122 4 0.0765 0.7365 0.9068 1.0
Cl Cl123 4 0.2700 0.5612 0.0391 1.0
Cl Cl124 4 0.2837 0.0399 0.1038 1.0
Cl Cl125 4 0.3067 0.6584 0.6566 1.0
Cl Cl126 4 0.3322 0.6527 0.4800 1.0
Cl Cl127 4 0.4005 0.2099 0.2758 1.0
O O128 4 0.0717 0.5560 0.2579 1.0
O O129 4 0.1516 0.5442 0.0482 1.0
O O130 4 0.1620 0.0908 0.7496 1.0
O O131 4 0.1825 0.2232 0.8961 1.0
O O132 4 0.1839 0.1779 0.9830 1.0
O O133 4 0.2926 0.6391 0.0313 1.0
O O134 4 0.2936 0.1966 0.2905 1.0
O O135 4 0.3228 0.5083 0.0102 1.0
O O136 4 0.3321 0.5421 0.0828 1.0
O O137 4 0.3530 0.2436 0.7409 0.415
O O138 4 0.4411 0.1615 0.2425 1.0
O O139 4 0.4574 0.1674 0.3092 0.585
O O140 4 0.4608 0.2263 0.7890 1.0
]
|
[0.251,0.173,0.216,0.133,0.156,0.199,0.233,0.322,0.188,0.221,0.424,0.194,0.276,0.16,0.254,0.274,0.308,0.235,0.209,0.146,1.0,0.587,0.496,0.384,0.368,0.363,0.362,0.284,0.264,0.255,0.245,0.238,0.231,0.223,0.215,0.211,0.206,0.192,0.189,0.186]
|
COD
|
2219044
|
C13H13IN2
|
data_[H52C52I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1690]
_cell_length_b [12.3990]
_cell_length_c [15.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C13IN2]
_chemical_formula_sum '[H52 C52 I4 N8]'
_cell_volume [1335.6376]
_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 0.0681 0.7411 0.6478 1.0
H H1 4 0.0746 0.7101 0.9727 1.0
H H2 4 0.0964 0.8069 0.1041 1.0
H H3 4 0.1104 0.6627 0.5125 1.0
H H4 4 0.1315 0.9831 0.6541 1.0
H H5 4 0.1430 0.9528 0.4742 1.0
H H6 4 0.1688 0.0510 0.3431 1.0
H H7 4 0.1735 0.0669 0.1313 1.0
H H8 4 0.1854 0.9596 0.1862 1.0
H H9 4 0.1953 0.4859 0.5042 1.0
H H10 4 0.2285 0.6086 0.1305 1.0
H H11 4 0.2361 0.4769 0.7688 1.0
H H12 4 0.2447 0.7918 0.7599 1.0
C C13 4 0.1126 0.6708 0.6443 1.0
C C14 4 0.1329 0.7771 0.9731 1.0
C C15 4 0.1332 0.6237 0.5642 1.0
C C16 4 0.1465 0.8349 0.0519 1.0
C C17 4 0.1874 0.5193 0.5595 1.0
C C18 4 0.1977 0.0208 0.4746 1.0
C C19 4 0.2037 0.7578 0.8115 1.0
C C20 4 0.2057 0.8187 0.8955 1.0
C C21 4 0.2109 0.5139 0.7163 1.0
C C22 4 0.2135 0.0801 0.3960 1.0
C C23 4 0.2300 0.4624 0.6341 1.0
C C24 4 0.2358 0.9358 0.0529 1.0
C C25 4 0.2410 0.0008 0.1391 1.0
I I26 4 0.1376 0.7488 0.3239 1.0
N N27 4 0.1485 0.6612 0.8065 1.0
N N28 4 0.1554 0.6174 0.7189 1.0
]
|
[0.287,0.276,0.212,0.32,0.341,0.248,0.311,0.367,0.377,0.297,0.398,0.431,0.159,0.339,0.591,0.518,0.497,0.206,0.22,0.506,1.0,0.58,0.488,0.479,0.446,0.438,0.379,0.366,0.358,0.335,0.328,0.318,0.305,0.297,0.268,0.264,0.244,0.238,0.232,0.231]
|
COD
|
2203523
|
C12H11NO4
|
data_[H44C48N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7460]
_cell_length_b [11.6570]
_cell_length_c [7.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12NO4]
_chemical_formula_sum '[H44 C48 N4 O16]'
_cell_volume [1072.2844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0187 0.5763 0.3348 1.0
H H1 4 0.1678 0.0313 0.9314 1.0
H H2 4 0.1695 0.6352 0.0287 1.0
H H3 4 0.1961 0.0412 0.3140 1.0
H H4 4 0.2472 0.2207 0.4911 1.0
H H5 4 0.2751 0.1127 0.6258 1.0
H H6 4 0.3196 0.7447 0.1218 1.0
H H7 4 0.4131 0.0039 0.8714 1.0
H H8 4 0.4158 0.5865 0.6228 1.0
H H9 4 0.4175 0.2433 0.9794 1.0
H H10 4 0.4450 0.1537 0.6240 1.0
C C11 4 0.0799 0.6123 0.3935 1.0
C C12 4 0.0826 0.7287 0.4232 1.0
C C13 4 0.1682 0.5493 0.4509 1.0
C C14 4 0.1700 0.7157 0.0087 1.0
C C15 4 0.2579 0.6014 0.5368 1.0
C C16 4 0.2582 0.7190 0.5642 1.0
C C17 4 0.2649 0.0700 0.3488 1.0
C C18 4 0.2893 0.1495 0.5076 1.0
C C19 4 0.3478 0.0430 0.2601 1.0
C C20 4 0.3558 0.5320 0.5940 1.0
C C21 4 0.4057 0.1744 0.5043 1.0
C C22 4 0.4399 0.1017 0.3512 1.0
N N23 4 0.0091 0.2027 0.6467 1.0
O O24 4 0.0076 0.1014 0.6147 1.0
O O25 4 0.0820 0.2499 0.7363 1.0
O O26 4 0.3814 0.0416 0.9477 1.0
O O27 4 0.4685 0.5920 0.1870 1.0
]
|
[0.214,0.314,0.235,0.302,0.217,0.266,0.755,0.29,0.155,0.519,0.475,0.583,0.5,0.287,0.67,0.415,0.398,0.275,0.336,0.248,1.0,0.983,0.871,0.619,0.588,0.402,0.351,0.331,0.325,0.307,0.303,0.287,0.274,0.221,0.218,0.205,0.201,0.183,0.178,0.171]
|
COD
|
2235224
|
C30H24Cl4N6O2Ru
|
data_[H96Ru4C120N24Cl16O8]
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
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 [10.1367]
_cell_length_b [16.2964]
_cell_length_c [17.8995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H24RuC30N6(Cl2O)2]
_chemical_formula_sum '[H96 Ru4 C120 N24 Cl16 O8]'
_cell_volume [2956.8492]
_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 0.0047 0.0795 0.3992 1.0
H H1 4 0.0115 0.2904 0.6599 1.0
H H2 4 0.0168 0.6914 0.9229 1.0
H H3 4 0.0238 0.8914 0.1798 1.0
H H4 4 0.0485 0.1606 0.4998 1.0
H H5 4 0.0532 0.2541 0.1972 1.0
H H6 4 0.0654 0.1923 0.9541 1.0
H H7 4 0.0673 0.7170 0.3870 1.0
H H8 4 0.0731 0.8401 0.6303 1.0
H H9 4 0.0772 0.5359 0.4846 1.0
H H10 4 0.0843 0.4774 0.1107 1.0
H H11 4 0.0848 0.5660 0.6838 1.0
H H12 4 0.0971 0.4151 0.9125 1.0
H H13 4 0.1157 0.3973 0.4904 1.0
H H14 4 0.1240 0.2311 0.5077 1.0
H H15 4 0.1270 0.6178 0.0984 1.0
H H16 4 0.1295 0.0778 0.5898 1.0
H H17 4 0.1487 0.2918 0.0445 1.0
H H18 4 0.1520 0.9559 0.9880 1.0
H H19 4 0.1552 0.2083 0.7266 1.0
H H20 4 0.1661 0.7703 0.8570 1.0
H H21 4 0.1823 0.9435 0.5660 1.0
H H22 4 0.1876 0.0928 0.0139 1.0
Ru Ru23 4 0.2061 0.9876 0.2932 1.0
H H24 4 0.2407 0.2925 0.9870 1.0
C C25 4 0.0044 0.9461 0.1702 1.0
C C26 4 0.0092 0.9756 0.9101 1.0
C C27 4 0.0235 0.3467 0.6653 1.0
C C28 4 0.0248 0.4996 0.4576 1.0
C C29 4 0.0307 0.6351 0.9204 1.0
C C30 4 0.0323 0.5156 0.1356 1.0
C C31 4 0.0395 0.0844 0.1942 1.0
C C32 4 0.0423 0.8863 0.3907 1.0
C C33 4 0.0476 0.4177 0.4609 1.0
C C34 4 0.0518 0.1371 0.9433 1.0
C C35 4 0.0543 0.8948 0.6402 1.0
C C36 4 0.0577 0.5991 0.1278 1.0
C C37 4 0.0690 0.5099 0.6799 1.0
C C38 4 0.0791 0.4711 0.9129 1.0
C C39 4 0.0882 0.0358 0.6161 1.0
C C40 4 0.1039 0.9963 0.9635 1.0
C C41 4 0.1107 0.2289 0.2306 1.0
C C42 4 0.1158 0.1443 0.2371 1.0
C C43 4 0.1187 0.9564 0.6016 1.0
C C44 4 0.1226 0.7437 0.3535 1.0
C C45 4 0.1226 0.3762 0.7108 1.0
C C46 4 0.1238 0.8286 0.3485 1.0
C C47 4 0.1242 0.0777 0.9789 1.0
C C48 4 0.1303 0.6035 0.8758 1.0
C C49 4 0.1938 0.2747 0.2753 1.0
C C50 4 0.2058 0.6997 0.3073 1.0
C C51 4 0.2080 0.3234 0.7571 1.0
C C52 4 0.2096 0.2384 0.7582 1.0
C C53 4 0.2161 0.6537 0.8288 1.0
C C54 4 0.2190 0.7392 0.8253 1.0
N N55 4 0.0623 0.9678 0.3739 1.0
N N56 4 0.0672 0.0037 0.2093 1.0
N N57 4 0.1469 0.4589 0.7180 1.0
N N58 4 0.1519 0.5204 0.8716 1.0
N N59 4 0.2019 0.1088 0.2856 1.0
N N60 4 0.2078 0.8665 0.3003 1.0
Cl Cl61 4 0.1088 0.6893 0.5750 1.0
Cl Cl62 4 0.1726 0.7978 0.0597 1.0
Cl Cl63 4 0.1899 0.3813 0.2693 1.0
Cl Cl64 4 0.2042 0.5935 0.3092 1.0
O O65 4 0.1110 0.1886 0.4811 1.0
O O66 4 0.1820 0.3204 0.0095 1.0
]
|
[0.295,0.295,0.224,0.224,0.11,0.301,0.256,0.256,0.301,0.507,0.507,0.486,0.265,0.486,0.265,0.22,0.563,0.127,0.411,0.411,1.0,0.871,0.411,0.389,0.364,0.273,0.262,0.249,0.249,0.194,0.182,0.16,0.158,0.15,0.15,0.147,0.145,0.145,0.144,0.144]
|
COD
|
2231945
|
C17H14N2O2
|
data_[H56C68N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6207]
_cell_length_b [7.1695]
_cell_length_c [22.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17(NO)2]
_chemical_formula_sum '[H56 C68 N8 O8]'
_cell_volume [1398.6704]
_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 0.0246 0.7199 0.0118 1.0
H H1 4 0.0707 0.0631 0.0620 1.0
H H2 4 0.1151 0.0078 0.8482 1.0
H H3 4 0.1514 0.0788 0.7288 1.0
H H4 4 0.2238 0.5962 0.7075 1.0
H H5 4 0.2605 0.0349 0.5981 1.0
H H6 4 0.2610 0.5877 0.3245 1.0
H H7 4 0.2763 0.5253 0.3922 1.0
H H8 4 0.3404 0.0049 0.0856 1.0
H H9 4 0.3462 0.1863 0.3051 1.0
H H10 4 0.4243 0.1168 0.4628 1.0
H H11 4 0.4658 0.5370 0.8719 1.0
H H12 4 0.4827 0.6682 0.4630 1.0
H H13 4 0.4992 0.5933 0.7344 1.0
C C14 4 0.0244 0.0341 0.3757 1.0
C C15 4 0.0249 0.6273 0.8422 1.0
C C16 4 0.0752 0.1691 0.7133 1.0
C C17 4 0.0849 0.2437 0.4978 1.0
C C18 4 0.1420 0.1279 0.0416 1.0
C C19 4 0.1486 0.7365 0.8739 1.0
C C20 4 0.1915 0.1508 0.4683 1.0
C C21 4 0.2051 0.5761 0.3584 1.0
C C22 4 0.2202 0.6842 0.1506 1.0
C C23 4 0.2872 0.6840 0.6911 1.0
C C24 4 0.3026 0.0938 0.0560 1.0
C C25 4 0.3091 0.5532 0.1262 1.0
C C26 4 0.3527 0.1823 0.4828 1.0
C C27 4 0.4076 0.1900 0.0268 1.0
C C28 4 0.4506 0.6837 0.7072 1.0
C C29 4 0.4572 0.1855 0.3163 1.0
C C30 4 0.4716 0.5537 0.1437 1.0
N N31 4 0.1387 0.0184 0.4231 1.0
N N32 4 0.2178 0.6492 0.9222 1.0
O O33 4 0.0568 0.6956 0.1328 1.0
O O34 4 0.0680 0.1878 0.2415 1.0
]
|
[0.263,0.289,0.298,0.496,0.573,0.335,0.358,0.313,0.298,0.222,0.478,0.602,0.435,0.232,0.372,0.284,0.378,0.13,0.595,0.373,1.0,0.478,0.329,0.327,0.301,0.269,0.233,0.214,0.204,0.193,0.185,0.18,0.171,0.169,0.167,0.155,0.133,0.131,0.119,0.114]
|
COD
|
2228936
|
C26H36Br2N4Pd
|
data_[H72Pd2C52Br4N8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1348]
_cell_length_b [21.3080]
_cell_length_c [8.9704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36PdC26(BrN2)2]
_chemical_formula_sum '[H72 Pd2 C52 Br4 N8]'
_cell_volume [1359.3620]
_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 0.0198 0.6548 0.0577 1.0
H H1 4 0.0783 0.0393 0.9015 1.0
H H2 4 0.0806 0.6567 0.8937 1.0
H H3 4 0.0973 0.7234 0.4309 1.0
H H4 4 0.1044 0.0455 0.6570 1.0
H H5 4 0.1290 0.1411 0.8638 1.0
H H6 4 0.1523 0.6174 0.4139 1.0
H H7 4 0.1756 0.2473 0.7871 1.0
H H8 4 0.1926 0.6152 0.0145 1.0
H H9 4 0.2111 0.5156 0.2118 1.0
H H10 4 0.2472 0.5877 0.5610 1.0
H H11 4 0.2622 0.1243 0.0062 1.0
H H12 4 0.2649 0.1933 0.2180 1.0
H H13 4 0.2817 0.2410 0.6415 1.0
H H14 4 0.2929 0.0253 0.9348 1.0
H H15 4 0.3648 0.5979 0.4227 1.0
H H16 4 0.4300 0.6145 0.8305 1.0
H H17 4 0.4611 0.6592 0.1509 1.0
Pd Pd18 2 0.5000 0.0000 0.5000 1.0
C C19 4 0.1249 0.6538 0.9974 1.0
C C20 4 0.2026 0.0494 0.8718 1.0
C C21 4 0.2071 0.7301 0.4919 1.0
C C22 4 0.2139 0.0299 0.7167 1.0
C C23 4 0.2385 0.1169 0.8997 1.0
C C24 4 0.2544 0.7088 0.0386 1.0
C C25 4 0.2665 0.6147 0.4780 1.0
C C26 4 0.2792 0.2376 0.2354 1.0
C C27 4 0.3216 0.6792 0.5350 1.0
C C28 4 0.4241 0.6998 0.1243 1.0
C C29 4 0.4604 0.1017 0.7102 1.0
C C30 4 0.4605 0.2496 0.3291 1.0
C C31 4 0.4845 0.6898 0.6251 1.0
Br Br32 4 0.2738 0.0401 0.3048 1.0
N N33 4 0.3804 0.0520 0.6532 1.0
N N34 4 0.4027 0.1370 0.8218 1.0
]
|
[0.138,0.354,0.193,0.598,0.355,0.268,0.372,0.336,0.257,0.522,0.383,0.451,0.432,0.323,0.176,0.448,0.571,0.563,0.569,0.329,1.0,0.93,0.798,0.757,0.749,0.658,0.533,0.514,0.496,0.466,0.46,0.444,0.419,0.416,0.413,0.412,0.411,0.406,0.376,0.366]
|
COD
|
2235652
|
C19H20N2O4
|
data_[H40C38N4O8]
loop_
_atom_type_symbol
_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 [8.0876]
_cell_length_b [9.2013]
_cell_length_c [12.1613]
_cell_angle_alpha [94.3760]
_cell_angle_beta [102.8270]
_cell_angle_gamma [95.9720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C19(NO2)2]
_chemical_formula_sum '[H40 C38 N4 O8]'
_cell_volume [873.0047]
_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 0.0584 0.8298 0.0532 1.0
H H1 2 0.0724 0.3917 0.8429 1.0
H H2 2 0.1062 0.6914 0.4190 1.0
H H3 2 0.1133 0.7630 0.6346 1.0
H H4 2 0.1147 0.8262 0.7585 1.0
H H5 2 0.1186 0.5586 0.8876 1.0
H H6 2 0.1203 0.9300 0.1686 1.0
H H7 2 0.1690 0.8290 0.3761 1.0
H H8 2 0.1855 0.1231 0.0761 1.0
H H9 2 0.2227 0.4134 0.2117 1.0
H H10 2 0.2627 0.4648 0.8685 1.0
H H11 2 0.2845 0.9922 0.0483 1.0
H H12 2 0.3258 0.6629 0.7483 1.0
H H13 2 0.3939 0.5647 0.3614 1.0
H H14 2 0.3945 0.6602 0.9943 1.0
H H15 2 0.3996 0.8143 0.8195 1.0
H H16 2 0.4221 0.2365 0.2993 1.0
H H17 2 0.4234 0.7383 0.5945 1.0
H H18 2 0.4313 0.1900 0.8543 1.0
H H19 2 0.4352 0.2062 0.5647 1.0
C C20 2 0.0667 0.1824 0.6195 1.0
C C21 2 0.0678 0.9293 0.0887 1.0
C C22 2 0.1568 0.4634 0.8918 1.0
C C23 2 0.1721 0.0244 0.0385 1.0
C C24 2 0.1797 0.8263 0.7004 1.0
C C25 2 0.1981 0.3852 0.5452 1.0
C C26 2 0.2088 0.2534 0.5969 1.0
C C27 2 0.2105 0.9786 0.6690 1.0
C C28 2 0.2893 0.5219 0.0878 1.0
C C29 2 0.2917 0.4941 0.1979 1.0
C C30 2 0.3472 0.7677 0.7437 1.0
C C31 2 0.3571 0.0422 0.6507 1.0
C C32 2 0.3820 0.2004 0.6294 1.0
C C33 2 0.3939 0.6405 0.0681 1.0
C C34 2 0.3951 0.5844 0.2877 1.0
C C35 2 0.4692 0.7958 0.6672 1.0
C C36 2 0.4978 0.9551 0.6490 1.0
C C37 2 0.4984 0.7302 0.1594 1.0
C C38 2 0.4991 0.2956 0.7302 1.0
N N39 2 0.0877 0.7742 0.3934 1.0
N N40 2 0.1943 0.4912 0.5020 1.0
O O41 2 0.0680 0.0490 0.6616 1.0
O O42 2 0.1008 0.0254 0.9242 1.0
O O43 2 0.1813 0.4268 0.0049 1.0
O O44 2 0.3687 0.9916 0.3700 1.0
]
|
[0.249,0.313,0.251,0.211,0.365,0.27,0.129,0.262,0.285,0.44,0.224,0.493,0.425,0.314,0.372,0.404,0.185,0.473,0.575,0.26,1.0,0.865,0.838,0.64,0.61,0.576,0.569,0.536,0.506,0.463,0.393,0.381,0.375,0.362,0.354,0.351,0.329,0.31,0.309,0.301]
|
COD
|
2242709
|
C14H15N3O5S
|
data_[H60C56S4N12O20]
loop_
_atom_type_symbol
_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 [22.5890]
_cell_length_b [5.4424]
_cell_length_c [12.7180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14SN3O5]
_chemical_formula_sum '[H60 C56 S4 N12 O20]'
_cell_volume [1562.4337]
_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 0.0013 0.0447 0.8660 1.0
H H1 4 0.0205 0.2322 0.4374 1.0
H H2 4 0.0569 0.0226 0.9430 1.0
H H3 4 0.0578 0.5505 0.2118 1.0
H H4 4 0.1044 0.5267 0.8848 1.0
H H5 4 0.1164 0.0835 0.5799 1.0
H H6 4 0.1627 0.6658 0.7545 1.0
H H7 4 0.1791 0.1035 0.0012 1.0
H H8 4 0.2396 0.6530 0.4319 1.0
H H9 4 0.2502 0.0550 0.7487 1.0
H H10 4 0.2685 0.2040 0.8280 1.0
H H11 4 0.3289 0.7321 0.7065 1.0
H H12 4 0.3852 0.6181 0.4140 1.0
H H13 4 0.3923 0.0746 0.2698 1.0
H H14 4 0.4500 0.1839 0.9785 1.0
C C15 4 0.0345 0.1315 0.8974 1.0
C C16 4 0.0735 0.2250 0.8118 1.0
C C17 4 0.0786 0.0958 0.7206 1.0
C C18 4 0.1062 0.0627 0.3227 1.0
C C19 4 0.1139 0.1762 0.6410 1.0
C C20 4 0.1413 0.5210 0.7446 1.0
C C21 4 0.1453 0.1070 0.1515 1.0
C C22 4 0.1797 0.0167 0.0642 1.0
C C23 4 0.3512 0.7010 0.5543 1.0
C C24 4 0.3529 0.6470 0.6610 1.0
C C25 4 0.3869 0.5791 0.4853 1.0
C C26 4 0.3905 0.0344 0.1987 1.0
C C27 4 0.4251 0.1012 0.0232 1.0
C C28 4 0.4254 0.1550 0.1289 1.0
S S29 4 0.2981 0.5866 0.0046 1.0
N N30 4 0.2103 0.6771 0.5729 1.0
N N31 4 0.2374 0.7437 0.9819 1.0
N N32 4 0.4643 0.1467 0.6697 1.0
O O33 4 0.2554 0.0717 0.8115 1.0
O O34 4 0.2867 0.0896 0.5839 1.0
O O35 4 0.3151 0.5078 0.9029 1.0
O O36 4 0.4550 0.0633 0.7566 1.0
O O37 4 0.4960 0.5771 0.8856 1.0
]
|
[0.376,0.773,0.217,0.564,0.566,0.201,0.376,0.398,0.155,0.589,0.162,0.407,0.773,0.573,0.567,0.374,0.63,0.329,0.252,0.582,1.0,0.895,0.752,0.712,0.709,0.638,0.419,0.347,0.323,0.308,0.306,0.29,0.274,0.241,0.214,0.204,0.201,0.187,0.183,0.176]
|
COD
|
2242490
|
C6H13NO2
|
data_[H104C48N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6757]
_cell_length_b [5.2885]
_cell_length_c [28.0136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C6NO2]
_chemical_formula_sum '[H104 C48 N8 O16]'
_cell_volume [1418.4399]
_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 0.0061 0.8961 0.7182 1.0
H H1 2 0.0116 0.8390 0.4557 1.0
H H2 2 0.0153 0.0445 0.1517 1.0
H H3 2 0.0295 0.8590 0.0585 1.0
H H4 2 0.0310 0.1995 0.6251 1.0
H H5 2 0.0340 0.4158 0.4448 1.0
H H6 2 0.0645 0.2014 0.3567 1.0
H H7 2 0.0662 0.7448 0.2188 1.0
H H8 2 0.0702 0.7725 0.1382 1.0
H H9 2 0.0829 0.7629 0.6264 1.0
H H10 2 0.0926 0.2535 0.0795 1.0
H H11 2 0.1143 0.9298 0.0204 1.0
H H12 2 0.1184 0.7351 0.3178 1.0
H H13 2 0.1216 0.6912 0.7095 1.0
H H14 2 0.1303 0.0220 0.2287 1.0
H H15 2 0.1338 0.7515 0.4900 1.0
H H16 2 0.1424 0.0269 0.8484 1.0
H H17 2 0.1495 0.9853 0.7013 1.0
H H18 2 0.1555 0.8911 0.4457 1.0
H H19 2 0.1749 0.7643 0.0610 1.0
H H20 2 0.1847 0.7510 0.8690 1.0
H H21 2 0.1940 0.3971 0.1681 1.0
H H22 2 0.1993 0.8401 0.3677 1.0
H H23 2 0.2278 0.7952 0.2157 1.0
H H24 2 0.2315 0.8426 0.8193 1.0
H H25 2 0.2343 0.5644 0.3492 1.0
H H26 2 0.2828 0.2438 0.6484 1.0
H H27 2 0.2937 0.6847 0.9482 1.0
H H28 2 0.2944 0.9312 0.1352 1.0
H H29 2 0.3168 0.2080 0.7852 1.0
H H30 2 0.3195 0.3837 0.8621 1.0
H H31 2 0.3198 0.6769 0.6334 1.0
H H32 2 0.3225 0.2338 0.1941 1.0
H H33 2 0.3357 0.3806 0.1450 1.0
H H34 2 0.3604 0.8219 0.9919 1.0
H H35 2 0.3607 0.3817 0.6956 1.0
H H36 2 0.3722 0.8345 0.5589 1.0
H H37 2 0.3779 0.3692 0.2846 1.0
H H38 2 0.3868 0.0751 0.3521 1.0
H H39 2 0.3947 0.6661 0.5183 1.0
H H40 2 0.4157 0.1615 0.9469 1.0
H H41 2 0.4266 0.8791 0.8766 1.0
H H42 2 0.4369 0.0949 0.2743 1.0
H H43 2 0.4434 0.4051 0.7943 1.0
H H44 2 0.4469 0.7297 0.9557 1.0
H H45 2 0.4473 0.2062 0.6640 1.0
H H46 2 0.4576 0.8263 0.7131 1.0
H H47 2 0.4579 0.3436 0.3654 1.0
H H48 2 0.4735 0.1080 0.7993 1.0
H H49 2 0.4750 0.3508 0.5782 1.0
H H50 2 0.4808 0.3135 0.8763 1.0
H H51 2 0.4852 0.2410 0.4452 1.0
C C52 2 0.0116 0.8277 0.6454 1.0
C C53 2 0.0477 0.5754 0.3774 1.0
C C54 2 0.0782 0.8523 0.6984 1.0
C C55 2 0.0973 0.9304 0.1561 1.0
C C56 2 0.0998 0.5344 0.4317 1.0
C C57 2 0.1336 0.8675 0.2096 1.0
C C58 2 0.1600 0.6889 0.3506 1.0
C C59 2 0.1698 0.1267 0.0811 1.0
C C60 2 0.1995 0.1525 0.9418 1.0
C C61 2 0.2150 0.8964 0.8515 1.0
C C62 2 0.2165 0.0562 0.1340 1.0
C C63 2 0.2467 0.4193 0.4406 1.0
C C64 2 0.2578 0.3531 0.5588 1.0
C C65 2 0.2721 0.2875 0.1629 1.0
C C66 2 0.2915 0.2440 0.0588 1.0
C C67 2 0.3402 0.0418 0.9332 1.0
C C68 2 0.3502 0.0036 0.8791 1.0
C C69 2 0.3696 0.3261 0.6628 1.0
C C70 2 0.3914 0.2558 0.8578 1.0
C C71 2 0.3978 0.5536 0.6325 1.0
C C72 2 0.3981 0.4756 0.5798 1.0
C C73 2 0.4078 0.2431 0.8044 1.0
C C74 2 0.4548 0.2498 0.2934 1.0
C C75 2 0.4661 0.1855 0.3471 1.0
N N76 2 0.1002 0.7776 0.4584 1.0
N N77 2 0.1169 0.8973 0.0524 1.0
N N78 2 0.3625 0.7952 0.9599 1.0
N N79 2 0.4223 0.7014 0.5500 1.0
O O80 2 0.1116 0.0064 0.9559 1.0
O O81 2 0.1585 0.5087 0.5458 1.0
O O82 2 0.1782 0.3831 0.9319 1.0
O O83 2 0.2467 0.1216 0.5579 1.0
O O84 2 0.2587 0.1881 0.4317 1.0
O O85 2 0.3022 0.4780 0.0570 1.0
O O86 2 0.3479 0.5641 0.4547 1.0
O O87 2 0.3780 0.0868 0.0455 1.0
]
|
[0.359,0.285,0.213,0.218,0.433,0.378,0.395,0.4,0.586,0.528,0.392,0.588,0.478,0.229,0.22,0.391,0.391,0.383,0.635,0.624,1.0,0.714,0.219,0.218,0.212,0.194,0.179,0.178,0.15,0.149,0.148,0.148,0.145,0.118,0.116,0.112,0.109,0.101,0.099,0.098]
|
COD
|
2020424
|
C9H24N2O5
|
data_[H96C36N8O20]
loop_
_atom_type_symbol
_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 [10.6114]
_cell_length_b [6.3184]
_cell_length_c [19.0630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H24C9N2O5]
_chemical_formula_sum '[H96 C36 N8 O20]'
_cell_volume [1239.7469]
_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 0.0637 0.0990 0.6231 1.0
H H1 8 0.0779 0.4616 0.9102 1.0
H H2 8 0.0885 0.1398 0.5447 1.0
H H3 8 0.1224 0.2966 0.4091 1.0
H H4 8 0.1310 0.4070 0.7928 1.0
H H5 8 0.1405 0.2310 0.0446 1.0
H H6 8 0.1426 0.2778 0.1273 1.0
H H7 8 0.1567 0.2880 0.6112 1.0
H H8 8 0.1580 0.3570 0.2922 1.0
H H9 8 0.1780 0.0730 0.8590 1.0
H H10 8 0.1874 0.5546 0.9760 1.0
H H11 8 0.2380 0.0110 0.2197 1.0
C C12 8 0.1279 0.1436 0.5968 1.0
C C13 8 0.1516 0.4407 0.4236 1.0
C C14 8 0.1966 0.2316 0.0944 1.0
C C15 8 0.2440 0.0057 0.1146 1.0
C C16 4 0.0000 0.0224 0.7500 1.0
N N17 8 0.1976 0.5035 0.8050 1.0
O O18 8 0.1084 0.0788 0.2721 1.0
O O19 8 0.2026 0.1198 0.9019 1.0
O O20 4 0.0000 0.2255 0.7500 1.0
]
|
[0.322,0.399,0.353,0.371,0.423,0.617,0.518,0.689,0.369,0.704,0.547,0.539,0.732,0.528,0.369,0.538,0.462,0.454,0.213,0.666,1.0,0.785,0.344,0.336,0.33,0.319,0.248,0.219,0.201,0.171,0.168,0.164,0.163,0.153,0.145,0.143,0.116,0.115,0.107,0.102]
|
COD
|
2220967
|
C26H30N2O13PbS2
|
data_[H120Pb4C104S8N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
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 [35.6180]
_cell_length_b [7.3407]
_cell_length_c [11.6218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30PbC26S2N2O13]
_chemical_formula_sum '[H120 Pb4 C104 S8 N8 O52]'
_cell_volume [3000.0162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0029 0.2015 0.3642 1.0
H H1 4 0.0123 0.0638 0.0987 1.0
H H2 4 0.0507 0.5378 0.1088 1.0
H H3 4 0.0695 0.2264 0.4479 1.0
H H4 4 0.0761 0.7145 0.4392 1.0
H H5 4 0.1062 0.0140 0.1085 1.0
H H6 4 0.1143 0.5139 0.0989 1.0
H H7 4 0.1330 0.1855 0.4372 1.0
H H8 4 0.1400 0.6861 0.4303 1.0
H H9 4 0.1503 0.0793 0.2673 1.0
H H10 4 0.2016 0.0990 0.0264 1.0
H H11 4 0.2025 0.1988 0.1280 1.0
H H12 4 0.2062 0.6438 0.0397 1.0
H H13 4 0.2194 0.7307 0.4658 1.0
H H14 4 0.2202 0.1894 0.3253 1.0
H H15 4 0.2571 0.1785 0.3837 1.0
H H16 4 0.2740 0.0255 0.6951 1.0
H H17 4 0.2818 0.5157 0.3139 1.0
H H18 4 0.3046 0.7129 0.9344 1.0
H H19 4 0.3089 0.5257 0.9302 1.0
H H20 4 0.3524 0.6180 0.1275 1.0
H H21 4 0.3569 0.2157 0.2852 1.0
H H22 4 0.3716 0.7163 0.3155 1.0
H H23 4 0.3812 0.0479 0.9771 1.0
H H24 4 0.3961 0.5406 0.0112 1.0
H H25 4 0.4215 0.2001 0.3620 1.0
H H26 4 0.4353 0.7374 0.3882 1.0
H H27 4 0.4451 0.0384 0.0518 1.0
H H28 4 0.4897 0.5519 0.0938 1.0
H H29 4 0.4983 0.1976 0.1315 1.0
Pb Pb30 4 0.2541 0.6087 0.7003 1.0
C C31 4 0.0091 0.1627 0.2934 1.0
C C32 4 0.0482 0.1438 0.2846 1.0
C C33 4 0.0565 0.6278 0.2757 1.0
C C34 4 0.0593 0.0806 0.1797 1.0
C C35 4 0.0686 0.5675 0.1734 1.0
C C36 4 0.0766 0.1831 0.3792 1.0
C C37 4 0.0838 0.6726 0.3711 1.0
C C38 4 0.0983 0.0567 0.1762 1.0
C C39 4 0.1065 0.5521 0.1678 1.0
C C40 4 0.1145 0.1592 0.3733 1.0
C C41 4 0.1220 0.6557 0.3661 1.0
C C42 4 0.1247 0.0960 0.2715 1.0
C C43 4 0.1336 0.5927 0.2639 1.0
C C44 4 0.3629 0.1315 0.1230 1.0
C C45 4 0.3745 0.1796 0.2387 1.0
C C46 4 0.3782 0.6254 0.1569 1.0
C C47 4 0.3894 0.0799 0.0545 1.0
C C48 4 0.3896 0.6842 0.2693 1.0
C C49 4 0.4043 0.5777 0.0876 1.0
C C50 4 0.4133 0.1726 0.2839 1.0
C C51 4 0.4275 0.0750 0.0985 1.0
C C52 4 0.4276 0.6950 0.3127 1.0
C C53 4 0.4396 0.1255 0.2138 1.0
C C54 4 0.4427 0.5843 0.1302 1.0
C C55 4 0.4551 0.6430 0.2447 1.0
C C56 4 0.4950 0.6578 0.2920 1.0
S S57 4 0.1820 0.5524 0.2616 1.0
S S58 4 0.3144 0.1333 0.0624 1.0
N N59 4 0.0183 0.6297 0.2901 1.0
N N60 4 0.4786 0.1192 0.2656 1.0
O O61 4 0.0338 0.0442 0.0847 1.0
O O62 4 0.1853 0.0295 0.6507 1.0
O O63 4 0.1946 0.0692 0.8588 1.0
O O64 4 0.2007 0.7301 0.2789 1.0
O O65 4 0.2010 0.0922 0.0991 1.0
O O66 4 0.2255 0.7040 0.0263 1.0
O O67 4 0.2377 0.1169 0.3548 1.0
O O68 4 0.2833 0.5528 0.2455 1.0
O O69 4 0.2937 0.1981 0.1522 1.0
O O70 4 0.3039 0.5492 0.5314 1.0
O O71 4 0.3084 0.6237 0.8910 1.0
O O72 4 0.3111 0.2452 0.4657 1.0
O O73 4 0.4680 0.5416 0.0583 1.0
]
|
[0.324,0.056,0.346,0.145,0.274,0.583,0.419,0.324,0.867,0.424,0.583,0.711,0.752,0.178,0.215,0.706,0.405,0.459,0.275,0.87,1.0,0.897,0.413,0.388,0.359,0.321,0.31,0.3,0.29,0.267,0.266,0.255,0.249,0.248,0.244,0.242,0.239,0.236,0.234,0.231]
|
COD
|
2236567
|
C2H4Li2N2O6S
|
data_[Li8H16C8S4N8O24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2390]
_cell_length_b [11.1850]
_cell_length_c [9.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2H4C2S(NO3)2]
_chemical_formula_sum '[Li8 H16 C8 S4 N8 O24]'
_cell_volume [654.7968]
_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 0.2863 0.5157 0.9964 1.0
Li Li1 4 0.2865 0.5513 0.3176 1.0
H H2 4 0.2980 0.1334 0.6696 1.0
H H3 4 0.3580 0.1436 0.3460 1.0
H H4 4 0.4880 0.0804 0.7457 1.0
H H5 4 0.4970 0.6828 0.0040 1.0
C C6 4 0.0220 0.5898 0.6622 1.0
C C7 4 0.1989 0.1285 0.9988 1.0
S S8 4 0.1089 0.7233 0.5162 1.0
N N9 4 0.1604 0.1998 0.0912 1.0
N N10 4 0.2001 0.6334 0.6716 1.0
O O11 4 0.0208 0.5252 0.7651 1.0
O O12 4 0.1557 0.6539 0.0747 1.0
O O13 4 0.2018 0.6919 0.4234 1.0
O O14 4 0.3579 0.0672 0.6975 1.0
O O15 4 0.3804 0.0939 0.0291 1.0
O O16 4 0.4391 0.1215 0.4383 1.0
]
|
[0.457,0.461,0.958,0.461,0.37,0.647,0.701,0.375,0.911,0.562,0.826,0.604,0.615,0.759,0.562,0.355,0.813,0.747,0.355,0.377,1.0,0.947,0.89,0.873,0.828,0.804,0.778,0.774,0.744,0.741,0.705,0.675,0.65,0.63,0.615,0.604,0.595,0.591,0.584,0.578]
|
COD
|
2013393
|
FH3KO4P
|
data_[K4P4H12O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [6.1624]
_cell_length_b [12.0744]
_cell_length_c [7.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O4F]
_chemical_formula_sum '[K4 P4 H12 O16 F4]'
_cell_volume [472.1717]
_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 0.1476 0.1328 0.8845 1.0
P P1 4 0.3457 0.6402 0.0926 1.0
H H2 4 0.0270 0.6100 0.2230 1.0
H H3 4 0.4580 0.7146 0.7670 1.0
H H4 4 0.4790 0.5173 0.8020 1.0
O O5 4 0.0948 0.6647 0.0685 1.0
O O6 4 0.3622 0.6209 0.8872 1.0
O O7 4 0.4461 0.5365 0.2403 1.0
O O8 4 0.4809 0.2388 0.2899 1.0
F F9 4 0.0176 0.0775 0.1812 1.0
]
|
[0.304,0.497,0.739,0.837,0.295,0.225,0.734,0.852,0.771,0.995,0.56,0.452,0.772,0.465,0.825,0.839,0.61,0.503,0.329,0.555,1.0,0.961,0.931,0.92,0.892,0.869,0.867,0.751,0.727,0.701,0.676,0.651,0.604,0.603,0.554,0.553,0.55,0.484,0.476,0.471]
|
COD
|
2223512
|
C12H18I2N2OZn
|
data_[Zn4H72C48I8N8O4]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5215]
_cell_length_b [7.2806]
_cell_length_c [18.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH18C12I2N2O]
_chemical_formula_sum '[Zn4 H72 C48 I8 N8 O4]'
_cell_volume [1712.1870]
_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 0.1893 0.0544 0.2044 1.0
H H1 4 0.0038 0.7381 0.4401 1.0
H H2 4 0.0183 0.1666 0.6390 1.0
H H3 4 0.0316 0.0554 0.5723 1.0
H H4 4 0.1337 0.1309 0.0276 1.0
H H5 4 0.1425 0.0120 0.7374 1.0
H H6 4 0.1716 0.1660 0.5266 1.0
H H7 4 0.1742 0.5628 0.8394 1.0
H H8 4 0.2060 0.6952 0.4240 1.0
H H9 4 0.2070 0.5316 0.1427 1.0
H H10 4 0.2538 0.1852 0.0755 1.0
H H11 4 0.2666 0.5263 0.2785 1.0
H H12 4 0.2914 0.1215 0.8823 1.0
H H13 4 0.2989 0.1130 0.6805 1.0
H H14 4 0.3358 0.7218 0.5471 1.0
H H15 4 0.4381 0.5178 0.0847 1.0
H H16 4 0.4434 0.7333 0.9099 1.0
H H17 4 0.4637 0.2057 0.1149 1.0
H H18 4 0.4778 0.5598 0.4160 1.0
C C19 4 0.0401 0.1736 0.5965 1.0
C C20 4 0.1806 0.2261 0.0577 1.0
C C21 4 0.2133 0.0604 0.7464 1.0
C C22 4 0.2248 0.0832 0.6710 1.0
C C23 4 0.2277 0.5529 0.8885 1.0
C C24 4 0.2460 0.6974 0.9392 1.0
C C25 4 0.2701 0.2355 0.8591 1.0
C C26 4 0.2880 0.1069 0.4098 1.0
C C27 4 0.3242 0.6815 0.0127 1.0
C C28 4 0.3663 0.1219 0.4852 1.0
C C29 4 0.3846 0.5254 0.0354 1.0
C C30 4 0.4970 0.1844 0.0792 1.0
I I31 4 0.0183 0.6371 0.6695 1.0
I I32 4 0.3681 0.5949 0.7213 1.0
N N33 4 0.1535 0.2302 0.6244 1.0
N N34 4 0.2281 0.2390 0.7860 1.0
O O35 4 0.4197 0.2155 0.0022 1.0
]
|
[0.217,0.316,0.427,0.778,0.525,0.181,0.113,0.209,0.319,0.155,0.556,0.91,0.49,0.558,0.589,0.47,0.419,0.735,0.667,0.876,1.0,0.906,0.874,0.678,0.651,0.486,0.474,0.438,0.414,0.412,0.411,0.41,0.401,0.398,0.391,0.389,0.386,0.378,0.376,0.374]
|
COD
|
2228396
|
C23H23FeNO4
|
data_[Fe8H184C184N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.7488]
_cell_length_b [22.7650]
_cell_length_c [15.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH23C23NO4]
_chemical_formula_sum '[Fe8 H184 C184 N8 O32]'
_cell_volume [4019.4104]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.2297 0.5523 0.6260 1.0
H H1 8 0.0002 0.0470 0.8965 1.0
H H2 8 0.0150 0.6706 0.3738 1.0
H H3 8 0.0274 0.1395 0.2969 1.0
H H4 8 0.0287 0.7369 0.9965 1.0
H H5 8 0.0349 0.5790 0.2128 1.0
H H6 8 0.0362 0.2362 0.7817 1.0
H H7 8 0.0396 0.0918 0.3715 1.0
H H8 8 0.0469 0.7390 0.6364 1.0
H H9 8 0.0551 0.2342 0.5844 1.0
H H10 8 0.0632 0.0972 0.6668 1.0
H H11 8 0.0682 0.5006 0.0866 1.0
H H12 8 0.0761 0.6065 0.0017 1.0
H H13 8 0.1015 0.7227 0.3612 1.0
H H14 8 0.1093 0.0505 0.1197 1.0
H H15 8 0.1346 0.2268 0.4045 1.0
H H16 8 0.1584 0.2096 0.1613 1.0
H H17 8 0.1880 0.2129 0.8763 1.0
H H18 8 0.1898 0.6679 0.2312 1.0
H H19 8 0.2091 0.1661 0.5950 1.0
H H20 8 0.2168 0.0056 0.4640 1.0
H H21 8 0.2308 0.6445 0.9302 1.0
H H22 8 0.2396 0.5647 0.8063 1.0
H H23 8 0.2447 0.5390 0.2425 1.0
C C24 8 0.0112 0.6087 0.1716 1.0
C C25 8 0.0171 0.2394 0.0434 1.0
C C26 8 0.0208 0.2201 0.8402 1.0
C C27 8 0.0596 0.7000 0.4049 1.0
C C28 8 0.0613 0.5388 0.6458 1.0
C C29 8 0.0829 0.6412 0.7191 1.0
C C30 8 0.1067 0.5782 0.7097 1.0
C C31 8 0.1127 0.0874 0.6165 1.0
C C32 8 0.1140 0.6336 0.1247 1.0
C C33 8 0.1153 0.0337 0.5727 1.0
C C34 8 0.1207 0.2312 0.9014 1.0
C C35 8 0.1210 0.0151 0.1557 1.0
C C36 8 0.1298 0.6273 0.0345 1.0
C C37 8 0.1668 0.6166 0.4478 1.0
C C38 8 0.1934 0.1255 0.5773 1.0
C C39 8 0.1935 0.5483 0.7579 1.0
C C40 8 0.1964 0.6640 0.1698 1.0
C C41 8 0.1965 0.1838 0.0357 1.0
C C42 8 0.1966 0.0371 0.5055 1.0
C C43 8 0.2012 0.0088 0.2232 1.0
C C44 8 0.2117 0.1889 0.1279 1.0
C C45 8 0.2224 0.6509 0.9910 1.0
C C46 8 0.2467 0.0944 0.5083 1.0
N N47 8 0.1028 0.2086 0.9916 1.0
O O48 8 0.0033 0.1579 0.8344 1.0
O O49 8 0.1282 0.5886 0.3869 1.0
O O50 8 0.1325 0.6746 0.7674 1.0
O O51 8 0.1378 0.6717 0.4655 1.0
]
|
[0.203,0.18,0.157,0.184,0.307,0.2,0.288,0.233,0.703,0.131,0.274,0.254,0.347,0.242,0.192,0.275,0.374,0.347,0.377,0.439,1.0,0.981,0.616,0.456,0.439,0.426,0.405,0.373,0.359,0.359,0.299,0.294,0.289,0.269,0.269,0.268,0.248,0.242,0.218,0.218]
|
COD
|
2201713
|
C6H6Cl3N3O2
|
data_[H24C24N12Cl12O8]
loop_
_atom_type_symbol
_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 [8.4680]
_cell_length_b [11.2970]
_cell_length_c [10.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N3Cl3O2]
_chemical_formula_sum '[H24 C24 N12 Cl12 O8]'
_cell_volume [1024.0645]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1089 0.0952 0.0754 1.0
H H1 4 0.2029 0.2145 0.5626 1.0
H H2 4 0.3430 0.6150 0.3330 1.0
H H3 4 0.3744 0.1801 0.4274 1.0
H H4 4 0.4410 0.5310 0.2780 1.0
H H5 4 0.4470 0.1640 0.8270 1.0
C C6 4 0.1805 0.6246 0.8569 1.0
C C7 4 0.1814 0.1093 0.0242 1.0
C C8 4 0.2351 0.2245 0.0163 1.0
C C9 4 0.3303 0.0404 0.8906 1.0
C C10 4 0.3369 0.2439 0.9378 1.0
C C11 4 0.3376 0.6015 0.8073 1.0
N N12 4 0.2262 0.0181 0.9640 1.0
N N13 4 0.3827 0.5467 0.3302 1.0
N N14 4 0.3828 0.1523 0.8752 1.0
Cl Cl15 4 0.0586 0.0017 0.3503 1.0
Cl Cl16 4 0.0597 0.7354 0.7678 1.0
Cl Cl17 4 0.2374 0.6754 0.0119 1.0
O O18 4 0.3814 0.0019 0.3061 1.0
O O19 4 0.4008 0.6922 0.7731 1.0
]
|
[0.297,0.402,0.211,0.211,0.256,0.372,0.297,0.395,0.399,0.215,0.519,0.311,0.416,0.298,0.372,0.356,0.384,0.241,0.36,0.407,1.0,0.839,0.48,0.39,0.372,0.336,0.329,0.288,0.27,0.245,0.237,0.216,0.213,0.204,0.164,0.159,0.149,0.148,0.145,0.141]
|
COD
|
2233554
|
C19H17N3O
|
data_[H68C76N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8499]
_cell_length_b [7.8836]
_cell_length_c [17.4462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C19N3O]
_chemical_formula_sum '[H68 C76 N12 O4]'
_cell_volume [1588.9082]
_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 0.0145 0.2291 0.1400 1.0
H H1 4 0.0365 0.7017 0.5516 1.0
H H2 4 0.0472 0.7458 0.2554 1.0
H H3 4 0.0947 0.1212 0.6396 1.0
H H4 4 0.1023 0.6968 0.1367 1.0
H H5 4 0.1247 0.6084 0.6337 1.0
H H6 4 0.1372 0.0457 0.9723 1.0
H H7 4 0.1482 0.2003 0.1746 1.0
H H8 4 0.1553 0.0010 0.3874 1.0
H H9 4 0.1949 0.5637 0.0264 1.0
H H10 4 0.2824 0.2043 0.1158 1.0
H H11 4 0.2863 0.5017 0.4365 1.0
H H12 4 0.2882 0.5634 0.8364 1.0
H H13 4 0.3646 0.7004 0.1135 1.0
H H14 4 0.3942 0.2460 0.4311 1.0
H H15 4 0.4619 0.6870 0.9247 1.0
H H16 4 0.4971 0.0969 0.7225 1.0
C C17 4 0.0200 0.2011 0.7830 1.0
C C18 4 0.0288 0.1581 0.8626 1.0
C C19 4 0.0674 0.6963 0.6126 1.0
C C20 4 0.0894 0.2197 0.6701 1.0
C C21 4 0.1066 0.1687 0.7578 1.0
C C22 4 0.1295 0.0790 0.9189 1.0
C C23 4 0.2094 0.0930 0.8173 1.0
C C24 4 0.2186 0.0490 0.8970 1.0
C C25 4 0.2247 0.5514 0.9227 1.0
C C26 4 0.2481 0.5912 0.0056 1.0
C C27 4 0.3040 0.5892 0.8925 1.0
C C28 4 0.3063 0.0520 0.7952 1.0
C C29 4 0.3437 0.1290 0.1411 1.0
C C30 4 0.3503 0.6718 0.0581 1.0
C C31 4 0.4074 0.6653 0.9452 1.0
C C32 4 0.4269 0.1021 0.8550 1.0
C C33 4 0.4315 0.7100 0.0282 1.0
C C34 4 0.4549 0.2145 0.9178 1.0
C C35 4 0.4610 0.5326 0.7289 1.0
N N36 4 0.3705 0.0603 0.2175 1.0
N N37 4 0.4087 0.0842 0.1041 1.0
N N38 4 0.4852 0.5230 0.6623 1.0
O O39 4 0.2900 0.5182 0.2287 1.0
]
|
[0.204,0.312,0.227,0.345,0.34,0.211,0.191,0.26,0.5,0.809,0.383,0.14,0.228,0.14,0.815,0.266,0.578,0.608,0.482,0.25,1.0,0.811,0.612,0.392,0.364,0.336,0.3,0.285,0.269,0.235,0.222,0.211,0.186,0.175,0.164,0.14,0.135,0.133,0.132,0.132]
|
COD
|
2213527
|
C20H16BrClNO2PS
|
data_[P4H64C80S4Br4N4Cl4O8]
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
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7765]
_cell_length_b [10.1549]
_cell_length_c [22.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH16C20SBrNClO2]
_chemical_formula_sum '[P4 H64 C80 S4 Br4 N4 Cl4 O8]'
_cell_volume [2013.0838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2944 0.0336 0.1767 1.0
H H1 4 0.0855 0.5414 0.2443 1.0
H H2 4 0.0954 0.7000 0.5305 1.0
H H3 4 0.0957 0.7117 0.4616 1.0
H H4 4 0.1214 0.5744 0.4926 1.0
H H5 4 0.1348 0.2286 0.8857 1.0
H H6 4 0.1863 0.7463 0.2715 1.0
H H7 4 0.1884 0.1966 0.7882 1.0
H H8 4 0.2246 0.5702 0.4023 1.0
H H9 4 0.2593 0.1580 0.0635 1.0
H H10 4 0.2811 0.5628 0.0925 1.0
H H11 4 0.3452 0.5789 0.8893 1.0
H H12 4 0.3852 0.7349 0.6215 1.0
H H13 4 0.3877 0.5082 0.3337 1.0
H H14 4 0.4215 0.2188 0.9952 1.0
H H15 4 0.4447 0.6630 0.7968 1.0
H H16 4 0.4608 0.0454 0.7256 1.0
C C17 4 0.1403 0.6672 0.4965 1.0
C C18 4 0.1447 0.5868 0.2194 1.0
C C19 4 0.1720 0.5342 0.1659 1.0
C C20 4 0.1876 0.2076 0.3665 1.0
C C21 4 0.2066 0.7089 0.2357 1.0
C C22 4 0.2199 0.2272 0.3087 1.0
C C23 4 0.2336 0.0942 0.3953 1.0
C C24 4 0.2625 0.5995 0.1286 1.0
C C25 4 0.2982 0.7242 0.6994 1.0
C C26 4 0.3000 0.1307 0.2826 1.0
C C27 4 0.3144 0.5026 0.8687 1.0
C C28 4 0.3245 0.7205 0.1462 1.0
C C29 4 0.3288 0.5880 0.4095 1.0
C C30 4 0.3485 0.0157 0.3111 1.0
C C31 4 0.3633 0.1397 0.0707 1.0
C C32 4 0.3838 0.6504 0.4604 1.0
C C33 4 0.4183 0.0763 0.1222 1.0
C C34 4 0.4269 0.5508 0.3682 1.0
C C35 4 0.4364 0.5790 0.7764 1.0
C C36 4 0.4605 0.1763 0.0298 1.0
S S37 4 0.0807 0.0231 0.1472 1.0
Br Br38 4 0.1779 0.0657 0.4728 1.0
N N39 4 0.3610 0.5990 0.7153 1.0
Cl Cl40 4 0.0987 0.1208 0.6460 1.0
O O41 4 0.2990 0.6901 0.5037 1.0
O O42 4 0.3399 0.1485 0.2248 1.0
]
|
[0.226,0.198,0.158,0.254,0.262,0.306,0.361,0.321,0.194,0.33,0.318,0.272,0.446,0.266,0.217,0.297,0.231,0.268,0.562,0.199,1.0,0.862,0.745,0.725,0.684,0.635,0.596,0.58,0.551,0.522,0.419,0.414,0.41,0.409,0.399,0.395,0.372,0.326,0.309,0.286]
|
COD
|
2240317
|
C20H19CuN4O4
|
data_[Cu4H76C80N16O16]
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 [21.1370]
_cell_length_b [6.4979]
_cell_length_c [16.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH19C20(NO)4]
_chemical_formula_sum '[Cu4 H76 C80 N16 O16]'
_cell_volume [1892.0407]
_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 0.0000 1.0
H H1 8 0.0009 0.0554 0.9834 0.5
H H2 8 0.0124 0.4456 0.6598 1.0
H H3 8 0.0238 0.4658 0.4452 1.0
H H4 8 0.0772 0.1775 0.1686 1.0
H H5 8 0.0789 0.3525 0.3557 1.0
H H6 8 0.1118 0.4256 0.8690 1.0
H H7 8 0.1308 0.0604 0.7941 1.0
H H8 8 0.1312 0.1452 0.5199 1.0
H H9 8 0.1391 0.4718 0.1746 1.0
H H10 8 0.2430 0.0421 0.1954 1.0
C C11 8 0.0322 0.4427 0.9047 1.0
C C12 8 0.0416 0.2279 0.9441 1.0
C C13 8 0.0966 0.4713 0.3984 1.0
C C14 8 0.1247 0.2010 0.2221 1.0
C C15 8 0.1564 0.9421 0.7962 1.0
C C16 8 0.1623 0.3787 0.2257 1.0
C C17 8 0.1630 0.4094 0.4931 1.0
C C18 8 0.2278 0.0977 0.3737 1.0
C C19 8 0.2324 0.4213 0.3020 1.0
C C20 8 0.2348 0.2250 0.6243 1.0
N N21 8 0.1662 0.2351 0.5397 1.0
N N22 8 0.2255 0.4838 0.0423 1.0
O O23 8 0.0044 0.1776 0.5315 1.0
O O24 8 0.0892 0.1136 0.9487 1.0
]
|
[0.143,0.662,0.311,0.987,0.607,0.433,0.325,0.926,0.287,0.799,0.477,0.673,0.656,0.65,0.826,0.325,0.499,0.687,0.22,0.572,1.0,0.999,0.942,0.908,0.5,0.499,0.497,0.496,0.471,0.429,0.399,0.331,0.31,0.308,0.284,0.281,0.268,0.243,0.236,0.226]
|
COD
|
2230486
|
C35H24Cl2N4O
|
data_[H96C140N16Cl8O4]
loop_
_atom_type_symbol
_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 [17.7226]
_cell_length_b [10.6169]
_cell_length_c [20.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C35N4Cl2O]
_chemical_formula_sum '[H96 C140 N16 Cl8 O4]'
_cell_volume [3591.4353]
_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 0.0074 0.1816 0.2418 1.0
H H1 4 0.0151 0.0820 0.4025 1.0
H H2 4 0.0407 0.1282 0.7971 1.0
H H3 4 0.0478 0.7375 0.0614 1.0
H H4 4 0.0501 0.1049 0.6359 1.0
H H5 4 0.0598 0.5123 0.6850 1.0
H H6 4 0.1225 0.6022 0.2924 1.0
H H7 4 0.1253 0.0861 0.0244 1.0
H H8 4 0.1372 0.6041 0.5815 1.0
H H9 4 0.1752 0.1405 0.6346 1.0
H H10 4 0.1804 0.2435 0.4888 1.0
H H11 4 0.1869 0.6752 0.4572 1.0
H H12 4 0.1934 0.0159 0.1903 1.0
H H13 4 0.2216 0.7112 0.2720 1.0
H H14 4 0.2226 0.5182 0.8426 1.0
H H15 4 0.2487 0.7232 0.0621 1.0
H H16 4 0.2851 0.1713 0.2016 1.0
H H17 4 0.3126 0.2456 0.9982 1.0
H H18 4 0.3162 0.6091 0.8047 1.0
H H19 4 0.3445 0.5832 0.5941 1.0
H H20 4 0.3868 0.2131 0.6892 1.0
H H21 4 0.3953 0.0834 0.0527 1.0
H H22 4 0.4433 0.5676 0.1764 1.0
H H23 4 0.4776 0.7379 0.2482 1.0
C C24 4 0.0126 0.6595 0.7175 1.0
C C25 4 0.0324 0.7275 0.2498 1.0
C C26 4 0.0369 0.5683 0.0978 1.0
C C27 4 0.0703 0.6773 0.4443 1.0
C C28 4 0.0730 0.5907 0.7065 1.0
C C29 4 0.0746 0.6607 0.0756 1.0
C C30 4 0.0752 0.0425 0.6199 1.0
C C31 4 0.1099 0.6801 0.2702 1.0
C C32 4 0.1473 0.6468 0.9329 1.0
C C33 4 0.1492 0.0635 0.6191 1.0
C C34 4 0.1508 0.6450 0.0735 1.0
C C35 4 0.1509 0.6359 0.7264 1.0
C C36 4 0.1514 0.7323 0.4696 1.0
C C37 4 0.1691 0.7452 0.2586 1.0
C C38 4 0.1803 0.0850 0.0308 1.0
C C39 4 0.1882 0.5290 0.0951 1.0
C C40 4 0.1914 0.7487 0.0499 1.0
C C41 4 0.1937 0.6253 0.5883 1.0
C C42 4 0.2125 0.1860 0.0084 1.0
C C43 4 0.2156 0.1558 0.3041 1.0
C C44 4 0.2177 0.5628 0.7143 1.0
C C45 4 0.2283 0.5166 0.5624 1.0
C C46 4 0.2446 0.6395 0.6661 1.0
C C47 4 0.2608 0.0388 0.3337 1.0
C C48 4 0.2914 0.5294 0.7825 1.0
C C49 4 0.2916 0.1801 0.0157 1.0
C C50 4 0.3103 0.5163 0.5716 1.0
C C51 4 0.3269 0.0659 0.4002 1.0
C C52 4 0.3398 0.1490 0.2270 1.0
C C53 4 0.3406 0.0833 0.0472 1.0
C C54 4 0.3582 0.0448 0.2720 1.0
C C55 4 0.4007 0.2186 0.2197 1.0
C C56 4 0.4414 0.0174 0.3084 1.0
C C57 4 0.4813 0.1890 0.2564 1.0
C C58 4 0.4985 0.5889 0.2005 1.0
N N59 4 0.0069 0.6336 0.4262 1.0
N N60 4 0.1442 0.5513 0.9079 1.0
N N61 4 0.1803 0.2441 0.2807 1.0
N N62 4 0.3785 0.0886 0.4515 1.0
Cl Cl63 4 0.2815 0.0034 0.5912 1.0
Cl Cl64 4 0.4729 0.6080 0.8654 1.0
O O65 4 0.3037 0.7089 0.6887 1.0
]
|
[0.138,0.195,0.311,0.25,0.279,0.132,0.366,0.425,0.304,0.188,0.212,0.329,0.289,0.391,0.092,0.562,0.227,0.52,0.295,0.573,1.0,0.799,0.798,0.766,0.755,0.706,0.669,0.617,0.606,0.476,0.459,0.445,0.434,0.407,0.382,0.379,0.369,0.355,0.337,0.33]
|
COD
|
2220305
|
C30H44N6NiO14
|
data_[Ni4H176C120N24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4280]
_cell_length_b [8.0473]
_cell_length_c [23.7310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH44C30(N3O7)2]
_chemical_formula_sum '[Ni4 H176 C120 N24 O56]'
_cell_volume [3485.2964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.3116 0.7500 1.0
H H1 8 0.0118 0.4220 0.6199 1.0
H H2 8 0.0482 0.1167 0.4073 1.0
H H3 8 0.0521 0.1883 0.4848 1.0
H H4 8 0.0533 0.3226 0.2862 1.0
H H5 8 0.0749 0.0636 0.8382 1.0
H H6 8 0.0930 0.3040 0.5716 1.0
H H7 8 0.0965 0.1887 0.2562 1.0
H H8 8 0.1052 0.4516 0.9098 1.0
H H9 8 0.1258 0.2466 0.3183 1.0
H H10 8 0.1315 0.1449 0.7126 1.0
H H11 8 0.1351 0.2030 0.0737 1.0
H H12 8 0.1508 0.3467 0.9969 1.0
H H13 8 0.1651 0.0319 0.1457 1.0
H H14 8 0.1980 0.0140 0.9424 1.0
H H15 8 0.2030 0.1538 0.4508 1.0
H H16 8 0.2187 0.2615 0.2265 1.0
H H17 8 0.2193 0.3880 0.1206 1.0
H H18 8 0.2253 0.1212 0.5331 1.0
H H19 8 0.2380 0.4179 0.4056 1.0
H H20 8 0.2400 0.2540 0.8856 1.0
H H21 8 0.2462 0.3181 0.2890 1.0
H H22 8 0.2487 0.0599 0.7618 1.0
C C23 8 0.0106 0.0630 0.3841 1.0
C C24 8 0.0194 0.2421 0.5052 1.0
C C25 8 0.0260 0.0460 0.8422 1.0
C C26 8 0.0436 0.3111 0.5571 1.0
C C27 8 0.0547 0.2533 0.0169 1.0
C C28 8 0.0622 0.0909 0.1091 1.0
C C29 8 0.0738 0.3998 0.9319 1.0
C C30 8 0.0949 0.0937 0.6876 1.0
C C31 8 0.1011 0.2814 0.2819 1.0
C C32 8 0.1012 0.3359 0.9835 1.0
C C33 8 0.1072 0.4782 0.1995 1.0
C C34 8 0.1157 0.0124 0.1474 1.0
C C35 8 0.1459 0.4205 0.2578 1.0
C C36 8 0.1500 0.4350 0.8008 1.0
C C37 8 0.2227 0.3538 0.2524 1.0
N N38 8 0.0023 0.3886 0.9125 1.0
N N39 8 0.0249 0.1276 0.6929 1.0
N N40 8 0.0880 0.1902 0.0676 1.0
O O41 8 0.0389 0.4842 0.6955 1.0
O O42 8 0.1029 0.3206 0.7944 1.0
O O43 8 0.1416 0.4853 0.1579 1.0
O O44 8 0.1801 0.0666 0.4584 1.0
O O45 8 0.2001 0.4400 0.8422 1.0
O O46 8 0.2388 0.3279 0.0977 1.0
O O47 8 0.2449 0.1445 0.5668 1.0
]
|
[0.326,0.352,0.626,0.268,0.976,0.292,0.377,0.413,0.274,0.418,0.54,0.142,0.698,0.357,0.896,0.22,0.639,0.552,0.754,0.522,1.0,0.765,0.647,0.516,0.491,0.436,0.393,0.378,0.352,0.331,0.296,0.249,0.248,0.242,0.241,0.236,0.233,0.226,0.221,0.219]
|
COD
|
2213193
|
C30H69Cl3N12O12S3Zn3
|
data_[Zn12H276.0C120S12N48Cl12O48]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [17.3235]
_cell_length_b [17.3235]
_cell_length_c [17.3235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [ZnH23C10SN4ClO4]
_chemical_formula_sum '[Zn12 H276.0 C120 S12 N48 Cl12 O48]'
_cell_volume [5198.8276]
_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
[
Zn Zn0 12 0.0169 0.8002 0.5800 1.0
H H1 12 0.0003 0.8218 0.2897 1.0
H H2 12 0.0063 0.3007 0.3000 1.0
H H3 12 0.0101 0.5999 0.6674 1.0
H H4 12 0.0139 0.4730 0.8774 0.242
H H5 12 0.0159 0.7892 0.7593 0.758
H H6 12 0.0183 0.9468 0.7501 0.758
H H7 12 0.0203 0.9174 0.7675 0.242
H H8 12 0.0242 0.2293 0.7457 0.242
H H9 12 0.0292 0.1920 0.5748 0.242
H H10 12 0.0340 0.8796 0.2261 1.0
H H11 12 0.0398 0.1637 0.4521 0.758
H H12 12 0.0464 0.5673 0.3611 1.0
H H13 12 0.0492 0.4323 0.3670 1.0
H H14 12 0.0516 0.6713 0.7092 1.0
H H15 12 0.0535 0.8326 0.7523 0.242
H H16 12 0.0588 0.1118 0.5808 0.758
H H17 12 0.0622 0.2004 0.6069 0.758
H H18 12 0.0646 0.3305 0.7216 0.758
H H19 12 0.0650 0.1098 0.5972 0.242
H H20 12 0.0744 0.6338 0.3035 1.0
H H21 12 0.0816 0.1982 0.7539 0.758
H H22 12 0.0830 0.9036 0.7011 0.242
H H23 12 0.0869 0.8950 0.7162 0.758
H H24 12 0.1021 0.3404 0.7446 0.242
H H25 12 0.1105 0.2041 0.7682 0.242
H H26 12 0.1130 0.3663 0.3783 1.0
H H27 12 0.1158 0.1197 0.8774 1.0
H H28 12 0.1290 0.2538 0.8105 0.758
H H29 12 0.1298 0.1424 0.6314 0.758
H H30 12 0.1328 0.3222 0.8298 0.242
H H31 12 0.1346 0.3118 0.1881 1.0
H H32 12 0.1416 0.2814 0.2751 1.0
H H33 12 0.1482 0.7536 0.6941 1.0
C C34 12 0.0013 0.8907 0.4541 1.0
C C35 12 0.0073 0.3428 0.2622 1.0
C C36 12 0.0288 0.6533 0.6599 1.0
C C37 12 0.0337 0.3064 0.7632 0.758
C C38 12 0.0384 0.8813 0.7279 0.242
C C39 12 0.0385 0.9214 0.7038 0.758
C C40 12 0.0552 0.4429 0.8531 0.242
C C41 12 0.0650 0.2340 0.7850 0.242
C C42 12 0.0765 0.2377 0.7948 0.758
C C43 12 0.0871 0.3190 0.7955 0.242
C C44 12 0.0896 0.6546 0.5974 1.0
C C45 12 0.0906 0.4070 0.8442 0.758
C C46 12 0.0915 0.5931 0.3388 1.0
C C47 12 0.1434 0.3272 0.2419 1.0
S S48 12 0.0334 0.0594 0.3138 1.0
N N49 12 0.0075 0.4417 0.1037 1.0
N N50 12 0.0187 0.3642 0.8247 0.758
N N51 12 0.0243 0.3669 0.8284 0.242
N N52 12 0.0364 0.2038 0.8617 1.0
N N53 12 0.0825 0.3825 0.2660 1.0
Cl Cl54 4 0.0641 0.4359 0.5641 1.0
Cl Cl55 4 0.1441 0.6441 0.8559 1.0
Cl Cl56 4 0.1977 0.8023 0.3023 1.0
O O57 12 0.0283 0.3618 0.5743 1.0
O O58 12 0.1038 0.7144 0.8377 1.0
O O59 12 0.1509 0.7652 0.2441 1.0
O O60 4 0.0162 0.4838 0.5162 1.0
O O61 4 0.0963 0.5963 0.9037 1.0
O O62 4 0.1499 0.8501 0.3501 1.0
]
|
[0.297,0.297,0.18,0.368,0.235,0.205,0.503,0.503,0.354,0.354,0.975,0.975,0.334,0.455,0.334,0.455,0.386,0.386,0.58,0.368,1.0,0.979,0.953,0.724,0.689,0.387,0.379,0.368,0.356,0.333,0.324,0.32,0.319,0.311,0.309,0.306,0.302,0.3,0.291,0.285]
|
COD
|
2213404
|
C10H16CdN2O4S4
|
data_[Cd1H16C10S4N2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9138]
_cell_length_b [8.5561]
_cell_length_c [9.4413]
_cell_angle_alpha [115.2460]
_cell_angle_beta [96.1470]
_cell_angle_gamma [94.5120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH16C10S4(NO2)2]
_chemical_formula_sum '[Cd1 H16 C10 S4 N2 O4]'
_cell_volume [425.4809]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0545 0.2189 0.3882 1.0
H H2 2 0.0662 0.3217 0.0518 1.0
H H3 2 0.0737 0.5671 0.7100 1.0
H H4 2 0.0782 0.8596 0.7870 1.0
H H5 2 0.1752 0.4783 0.3875 1.0
H H6 2 0.2221 0.5016 0.1571 1.0
H H7 2 0.4167 0.2357 0.0322 1.0
H H8 2 0.4811 0.6273 0.7931 1.0
C C9 2 0.0453 0.1882 0.6641 1.0
C C10 2 0.0585 0.2137 0.2838 1.0
C C11 2 0.0768 0.3954 0.2911 1.0
C C12 2 0.1777 0.3854 0.1473 1.0
C C13 2 0.3848 0.2918 0.1400 1.0
S S14 2 0.3120 0.1334 0.2098 1.0
S S15 2 0.3221 0.2537 0.7244 1.0
N N16 2 0.1485 0.8539 0.3773 1.0
O O17 2 0.2601 0.9607 0.0826 1.0
O O18 2 0.4885 0.1593 0.3410 1.0
]
|
[0.226,0.396,0.344,0.334,0.261,0.369,0.432,0.128,0.283,0.379,0.538,0.428,0.212,0.368,0.19,0.245,0.33,0.496,0.447,0.208,1.0,0.698,0.682,0.637,0.572,0.561,0.541,0.541,0.502,0.459,0.449,0.426,0.417,0.396,0.389,0.387,0.371,0.349,0.346,0.34]
|
COD
|
2011160
|
C9H8KNO3
|
data_[K8H64C72N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [Pcca]
_cell_length_a [13.8864]
_cell_length_b [18.4943]
_cell_length_c [6.9664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [KH8C9NO3]
_chemical_formula_sum '[K8 H64 C72 N8 O24]'
_cell_volume [1789.1056]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1278 0.4339 0.6130 1.0
H H1 8 0.0056 0.3002 0.9790 1.0
H H2 8 0.0088 0.0672 0.4574 1.0
H H3 8 0.0815 0.1743 0.1076 1.0
H H4 8 0.1353 0.0075 0.6064 1.0
H H5 8 0.1416 0.2950 0.2577 1.0
H H6 8 0.1919 0.2956 0.0509 1.0
H H7 8 0.2423 0.1986 0.7953 1.0
H H8 8 0.2473 0.0745 0.7854 1.0
C C9 8 0.0348 0.2041 0.0471 1.0
C C10 8 0.0483 0.1706 0.5319 1.0
C C11 8 0.0560 0.0942 0.5252 1.0
C C12 8 0.1210 0.2137 0.6271 1.0
C C13 8 0.1217 0.3923 0.1127 1.0
C C14 8 0.1300 0.0586 0.6145 1.0
C C15 8 0.1333 0.3100 0.1223 1.0
C C16 8 0.1945 0.1733 0.7244 1.0
C C17 8 0.1978 0.0991 0.7179 1.0
N N18 8 0.0502 0.2732 0.0411 1.0
O O19 8 0.0600 0.4171 0.9991 1.0
O O20 8 0.1187 0.2827 0.6284 1.0
O O21 8 0.1784 0.4272 0.2180 1.0
]
|
[0.177,0.585,0.583,0.432,0.304,0.444,0.508,0.627,0.588,0.755,0.594,0.801,0.851,0.862,0.747,0.616,0.54,0.83,0.106,0.627,1.0,0.815,0.737,0.71,0.672,0.648,0.499,0.429,0.314,0.242,0.203,0.188,0.156,0.153,0.149,0.135,0.133,0.127,0.127,0.116]
|
COD
|
2213194
|
C11H10O4S
|
data_[H40C44S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0453]
_cell_length_b [12.6420]
_cell_length_c [16.7881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11SO4]
_chemical_formula_sum '[H40 C44 S4 O16]'
_cell_volume [1047.9779]
_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 0.0126 0.6146 0.6087 1.0
H H1 4 0.1005 0.6952 0.9060 1.0
H H2 4 0.1123 0.1173 0.4896 1.0
H H3 4 0.1229 0.5660 0.5359 1.0
H H4 4 0.2182 0.1559 0.2155 1.0
H H5 4 0.2479 0.1192 0.7059 1.0
H H6 4 0.2486 0.5316 0.6255 1.0
H H7 4 0.2641 0.7011 0.8362 1.0
H H8 4 0.3793 0.6367 0.9155 1.0
H H9 4 0.4889 0.0378 0.7220 1.0
C C10 4 0.0132 0.5694 0.1274 1.0
C C11 4 0.0173 0.0810 0.2922 1.0
C C12 4 0.1336 0.1260 0.4362 1.0
C C13 4 0.1713 0.5895 0.5914 1.0
C C14 4 0.1972 0.1489 0.2690 1.0
C C15 4 0.2785 0.6984 0.8941 1.0
C C16 4 0.2943 0.0449 0.7045 1.0
C C17 4 0.3198 0.1985 0.4146 1.0
C C18 4 0.3464 0.2069 0.3337 1.0
C C19 4 0.3698 0.6754 0.5977 1.0
C C20 4 0.4935 0.7245 0.5427 1.0
S S21 4 0.4483 0.6863 0.4395 1.0
O O22 4 0.1607 0.5137 0.2567 1.0
O O23 4 0.2095 0.0046 0.6239 1.0
O O24 4 0.2774 0.1888 0.0813 1.0
O O25 4 0.4635 0.7178 0.6737 1.0
]
|
[0.323,0.254,0.363,0.569,0.516,0.588,0.197,0.573,0.512,0.263,0.254,0.347,0.291,0.251,0.242,0.34,0.24,0.196,0.156,0.49,1.0,0.752,0.592,0.377,0.354,0.336,0.319,0.293,0.272,0.254,0.241,0.231,0.222,0.22,0.207,0.195,0.185,0.184,0.173,0.169]
|
COD
|
2208376
|
C4H14O8P2S
|
data_[P8H56C16S4O32]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1107]
_cell_length_b [10.2149]
_cell_length_c [15.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H14C4SO8]
_chemical_formula_sum '[P8 H56 C16 S4 O32]'
_cell_volume [1074.8311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1169 0.0791 0.2579 1.0
P P1 4 0.2965 0.0218 0.8160 1.0
H H2 4 0.0880 0.1419 0.6684 1.0
H H3 4 0.0951 0.6126 0.5667 1.0
H H4 4 0.1535 0.6513 0.4733 1.0
H H5 4 0.1687 0.7341 0.2012 1.0
H H6 4 0.2250 0.2192 0.3521 1.0
H H7 4 0.2370 0.1721 0.0888 1.0
H H8 4 0.2670 0.1437 0.0016 1.0
H H9 4 0.2843 0.5932 0.9473 1.0
H H10 4 0.3001 0.0137 0.5259 1.0
H H11 4 0.3116 0.6536 0.5652 1.0
H H12 4 0.3263 0.5506 0.7410 1.0
H H13 4 0.3391 0.6474 0.1849 1.0
H H14 4 0.4296 0.6156 0.0418 1.0
H H15 4 0.4553 0.6248 0.3891 1.0
C C16 4 0.1168 0.5316 0.2160 1.0
C C17 4 0.1763 0.6697 0.5382 1.0
C C18 4 0.2053 0.6509 0.1769 1.0
C C19 4 0.3042 0.5801 0.0128 1.0
S S20 4 0.1190 0.6627 0.0556 1.0
O O21 4 0.0871 0.0671 0.6476 1.0
O O22 4 0.0881 0.1714 0.1794 1.0
O O23 4 0.2013 0.1159 0.8708 1.0
O O24 4 0.2145 0.5518 0.7460 1.0
O O25 4 0.2347 0.1409 0.3465 1.0
O O26 4 0.3197 0.1739 0.0545 1.0
O O27 4 0.3484 0.6091 0.3673 1.0
O O28 4 0.4614 0.0813 0.7816 1.0
]
|
[0.276,0.133,0.235,0.458,0.141,0.284,0.193,0.401,0.39,0.424,0.173,0.754,0.859,0.729,0.339,0.984,0.697,0.289,0.746,0.965,1.0,0.622,0.622,0.295,0.237,0.225,0.217,0.214,0.203,0.203,0.202,0.193,0.187,0.187,0.183,0.18,0.177,0.177,0.169,0.162]
|
COD
|
2228080
|
Ba2O7P2
|
data_[Ba8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2875]
_cell_length_b [5.6139]
_cell_length_c [13.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2P2O7]
_chemical_formula_sum '[Ba8 P8 O28]'
_cell_volume [719.8532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1381 0.2500 0.4171 1.0
Ba Ba1 4 0.1597 0.2500 0.7449 1.0
P P2 4 0.0460 0.2500 0.1843 1.0
P P3 4 0.2193 0.7500 0.5422 1.0
O O4 8 0.0950 0.0264 0.2371 1.0
O O5 8 0.1446 0.5271 0.5802 1.0
O O6 4 0.1143 0.7500 0.8324 1.0
O O7 4 0.1164 0.2500 0.0774 1.0
O O8 4 0.2262 0.7500 0.4324 1.0
]
|
[0.435,0.239,0.471,0.37,0.74,0.581,0.813,0.388,0.68,0.483,0.889,0.417,0.787,0.666,0.625,0.776,0.934,0.757,0.488,0.59,1.0,0.929,0.799,0.686,0.582,0.55,0.515,0.51,0.464,0.435,0.434,0.424,0.408,0.371,0.359,0.349,0.347,0.323,0.308,0.29]
|
COD
|
2014948
|
C26H15N3S
|
data_[H30C52S2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9135]
_cell_length_b [9.3622]
_cell_length_c [13.3280]
_cell_angle_alpha [75.7240]
_cell_angle_beta [84.3690]
_cell_angle_gamma [84.4150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C26SN3]
_chemical_formula_sum '[H30 C52 S2 N6]'
_cell_volume [949.5895]
_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 0.0112 0.7518 0.5723 1.0
H H1 2 0.0551 0.9480 0.2691 1.0
H H2 2 0.0555 0.3704 0.0151 1.0
H H3 2 0.1065 0.1669 0.5858 1.0
H H4 2 0.1098 0.6190 0.2474 1.0
H H5 2 0.2345 0.5820 0.4000 1.0
H H6 2 0.2428 0.4353 0.6549 1.0
H H7 2 0.2431 0.5909 0.7667 1.0
H H8 2 0.2524 0.8559 0.9548 1.0
H H9 2 0.2916 0.7869 0.5843 1.0
H H10 2 0.3836 0.3567 0.4656 1.0
H H11 2 0.4006 0.5205 0.9080 1.0
H H12 2 0.4040 0.2166 0.6812 1.0
H H13 2 0.4059 0.1730 0.3797 1.0
H H14 2 0.4549 0.9039 0.4399 1.0
C C15 2 0.0069 0.8470 0.4192 1.0
C C16 2 0.0769 0.7984 0.5138 1.0
C C17 2 0.1035 0.9156 0.3324 1.0
C C18 2 0.1095 0.3491 0.0766 1.0
C C19 2 0.1694 0.5289 0.2734 1.0
C C20 2 0.1807 0.4186 0.2179 1.0
C C21 2 0.1942 0.2065 0.1084 1.0
C C22 2 0.2433 0.5075 0.3643 1.0
C C23 2 0.2439 0.8196 0.5208 1.0
C C24 2 0.2717 0.2799 0.2562 1.0
C C25 2 0.2731 0.9368 0.3387 1.0
C C26 2 0.2786 0.1698 0.1976 1.0
C C27 2 0.3027 0.9379 0.0749 1.0
C C28 2 0.3076 0.5007 0.7792 1.0
C C29 2 0.3085 0.4072 0.7117 1.0
C C30 2 0.3155 0.8337 0.0127 1.0
C C31 2 0.3326 0.3721 0.4034 1.0
C C32 2 0.3421 0.8891 0.4341 1.0
C C33 2 0.3461 0.2622 0.3517 1.0
C C34 2 0.3724 0.0153 0.2373 1.0
C C35 2 0.3902 0.9105 0.1626 1.0
C C36 2 0.4014 0.4588 0.8629 1.0
C C37 2 0.4042 0.2757 0.7280 1.0
C C38 2 0.4512 0.9542 0.7481 1.0
C C39 2 0.4954 0.7737 0.1853 1.0
C C40 2 0.4999 0.6775 0.1178 1.0
S S41 2 0.1711 0.0945 0.0257 1.0
N N42 2 0.1020 0.4516 0.1271 1.0
N N43 2 0.3152 0.9277 0.7430 1.0
N N44 2 0.4089 0.7097 0.0309 1.0
]
|
[0.931,0.888,0.934,0.861,0.872,0.613,0.88,0.559,0.779,0.883,0.823,0.712,0.927,0.58,0.902,0.619,0.73,0.475,0.517,0.667,1.0,0.781,0.747,0.73,0.708,0.688,0.651,0.638,0.584,0.572,0.566,0.538,0.521,0.519,0.516,0.516,0.508,0.476,0.473,0.468]
|
COD
|
2022691
|
C8H10N2O8
|
data_[H80C64N16O64]
loop_
_atom_type_symbol
_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 [14.7026]
_cell_length_b [8.5449]
_cell_length_c [16.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4NO4]
_chemical_formula_sum '[H80 C64 N16 O64]'
_cell_volume [2132.3075]
_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 0.0087 0.0780 0.6102 1.0
H H1 4 0.0527 0.1180 0.7786 1.0
H H2 4 0.0608 0.2177 0.4330 1.0
H H3 4 0.1150 0.2340 0.7977 1.0
H H4 4 0.1231 0.5583 0.5901 1.0
H H5 4 0.1451 0.0930 0.7776 1.0
H H6 4 0.1555 0.6310 0.3593 1.0
H H7 4 0.1960 0.5900 0.0670 1.0
H H8 4 0.2683 0.0460 0.4603 1.0
H H9 4 0.2800 0.5740 0.7430 1.0
H H10 4 0.2833 0.1489 0.1617 1.0
H H11 4 0.2946 0.7270 0.7128 1.0
H H12 4 0.3664 0.1079 0.9401 1.0
H H13 4 0.3737 0.6500 0.7362 1.0
H H14 4 0.3850 0.1270 0.3690 1.0
H H15 4 0.3927 0.7452 0.0910 1.0
H H16 4 0.4540 0.0120 0.3780 1.0
H H17 4 0.4610 0.6760 0.3464 1.0
H H18 4 0.4622 0.1470 0.7312 1.0
H H19 4 0.4800 0.2160 0.2699 1.0
C C20 4 0.0628 0.2299 0.0890 1.0
C C21 4 0.0818 0.1817 0.9443 1.0
C C22 4 0.0888 0.1286 0.0218 1.0
C C23 4 0.1062 0.0833 0.8846 1.0
C C24 4 0.1194 0.5223 0.5384 1.0
C C25 4 0.1383 0.5666 0.4001 1.0
C C26 4 0.1444 0.6193 0.4774 1.0
C C27 4 0.1792 0.7200 0.9937 1.0
C C28 4 0.2839 0.1866 0.5315 1.0
C C29 4 0.3087 0.0897 0.1224 1.0
C C30 4 0.3202 0.1536 0.0481 1.0
C C31 4 0.3356 0.5625 0.6368 1.0
C C32 4 0.3591 0.0653 0.9898 1.0
C C33 4 0.3748 0.6524 0.5800 1.0
C C34 4 0.3870 0.5879 0.5064 1.0
C C35 4 0.4281 0.6868 0.4444 1.0
N N36 4 0.0996 0.1379 0.8033 1.0
N N37 4 0.1105 0.5247 0.7811 1.0
N N38 4 0.3038 0.0225 0.7403 1.0
N N39 4 0.3211 0.6318 0.7139 1.0
O O40 4 0.0256 0.1359 0.5659 1.0
O O41 4 0.0384 0.0276 0.3097 1.0
O O42 4 0.0737 0.1908 0.1567 1.0
O O43 4 0.1076 0.6449 0.7413 1.0
O O44 4 0.1748 0.6720 0.0651 1.0
O O45 4 0.1827 0.0500 0.2932 1.0
O O46 4 0.2109 0.6427 0.9399 1.0
O O47 4 0.2383 0.5716 0.2346 1.0
O O48 4 0.2456 0.1140 0.5837 1.0
O O49 4 0.2915 0.1341 0.4612 1.0
O O50 4 0.2946 0.1490 0.7745 1.0
O O51 4 0.3768 0.5134 0.2106 1.0
O O52 4 0.4197 0.0690 0.3400 1.0
O O53 4 0.4379 0.6112 0.3786 1.0
O O54 4 0.4499 0.6791 0.9558 1.0
O O55 4 0.4999 0.2272 0.7371 1.0
]
|
[0.475,0.491,0.3,0.329,0.485,0.232,0.479,0.273,0.479,0.269,0.526,0.421,0.608,0.181,0.245,0.351,0.328,0.531,0.368,0.643,1.0,0.79,0.525,0.502,0.5,0.497,0.449,0.385,0.322,0.304,0.275,0.255,0.24,0.24,0.239,0.221,0.211,0.2,0.199,0.197]
|
COD
|
2217553
|
C30H24N2O2S2
|
data_[H48C60S4N4O4]
loop_
_atom_type_symbol
_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 [14.3251]
_cell_length_b [4.8992]
_cell_length_c [17.4954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15SNO]
_chemical_formula_sum '[H48 C60 S4 N4 O4]'
_cell_volume [1198.6468]
_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 0.0104 0.5435 0.5810 1.0
H H1 4 0.0221 0.7342 0.4607 1.0
H H2 4 0.0448 0.1943 0.2506 1.0
H H3 4 0.1015 0.6124 0.8495 1.0
H H4 4 0.1321 0.2454 0.9953 1.0
H H5 4 0.1517 0.0278 0.9344 1.0
H H6 4 0.2634 0.6883 0.8923 1.0
H H7 4 0.2917 0.2246 0.9874 1.0
H H8 4 0.3719 0.0547 0.3402 1.0
H H9 4 0.4537 0.2111 0.5308 1.0
H H10 4 0.4582 0.7366 0.1985 1.0
H H11 4 0.4635 0.5504 0.3625 1.0
C C12 4 0.0245 0.5376 0.4674 1.0
C C13 4 0.1101 0.1667 0.2683 1.0
C C14 4 0.1271 0.0534 0.9814 1.0
C C15 4 0.1444 0.5159 0.8268 1.0
C C16 4 0.1764 0.1896 0.7358 1.0
C C17 4 0.2420 0.5602 0.8532 1.0
C C18 4 0.2742 0.2284 0.7631 1.0
C C19 4 0.2770 0.5594 0.5671 1.0
C C20 4 0.2813 0.5892 0.1742 1.0
C C21 4 0.3067 0.0832 0.3221 1.0
C C22 4 0.3250 0.1259 0.0301 1.0
C C23 4 0.3264 0.7109 0.6310 1.0
C C24 4 0.4217 0.1648 0.0562 1.0
C C25 4 0.4240 0.6654 0.6560 1.0
C C26 4 0.4713 0.0215 0.1194 1.0
S S27 4 0.1572 0.5481 0.1614 1.0
N N28 4 0.3319 0.0657 0.7279 1.0
O O29 4 0.1806 0.6078 0.5440 1.0
]
|
[0.2,0.457,0.285,0.327,0.424,0.232,0.596,0.308,0.232,0.732,0.877,0.435,0.349,0.425,0.141,0.42,0.605,0.481,0.767,0.96,1.0,0.657,0.623,0.51,0.309,0.249,0.236,0.235,0.203,0.19,0.186,0.175,0.152,0.152,0.152,0.144,0.141,0.139,0.129,0.127]
|
COD
|
2020796
|
C27H25N5
|
data_[H100C108N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1493]
_cell_length_b [8.5209]
_cell_length_c [34.4887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C27N5]
_chemical_formula_sum '[H100 C108 N20]'
_cell_volume [2378.7708]
_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 0.0090 0.7040 0.3329 1.0
H H1 4 0.0490 0.6910 0.4924 1.0
H H2 4 0.0490 0.5153 0.2707 1.0
H H3 4 0.0664 0.1180 0.8637 1.0
H H4 4 0.0799 0.5689 0.1224 1.0
H H5 4 0.1190 0.1210 0.2809 1.0
H H6 4 0.1669 0.5704 0.9502 1.0
H H7 4 0.1800 0.6950 0.6957 1.0
H H8 4 0.2150 0.2120 0.0445 1.0
H H9 4 0.2291 0.0312 0.6114 1.0
H H10 4 0.2354 0.0935 0.4390 1.0
H H11 4 0.2460 0.0430 0.4830 1.0
H H12 4 0.2490 0.6610 0.7413 1.0
H H13 4 0.2510 0.2170 0.6859 1.0
H H14 4 0.2590 0.7210 0.3726 1.0
H H15 4 0.2593 0.6381 0.1285 1.0
H H16 4 0.2941 0.5130 0.3102 1.0
H H17 4 0.3040 0.6860 0.2202 1.0
H H18 4 0.3440 0.1900 0.8817 1.0
H H19 4 0.3480 0.5520 0.4834 1.0
H H20 4 0.3670 0.1130 0.1114 1.0
H H21 4 0.3670 0.1240 0.3219 1.0
H H22 4 0.4470 0.5730 0.8670 1.0
H H23 4 0.4890 0.1070 0.9418 1.0
H H24 4 0.5000 0.2230 0.7264 1.0
C C25 4 0.0382 0.5892 0.8029 1.0
C C26 4 0.0405 0.5054 0.4139 1.0
C C27 4 0.0833 0.7050 0.8307 1.0
C C28 4 0.1199 0.0973 0.7231 1.0
C C29 4 0.1233 0.0851 0.8887 1.0
C C30 4 0.1234 0.0698 0.0871 1.0
C C31 4 0.1263 0.1521 0.0528 1.0
C C32 4 0.1287 0.5547 0.4493 1.0
C C33 4 0.1358 0.0311 0.7604 1.0
C C34 4 0.1478 0.0352 0.3004 1.0
C C35 4 0.1617 0.6368 0.0733 1.0
C C36 4 0.1844 0.5728 0.1121 1.0
C C37 4 0.2312 0.6974 0.8542 1.0
C C38 4 0.2515 0.0066 0.4568 1.0
C C39 4 0.2587 0.1698 0.7115 1.0
C C40 4 0.2633 0.0542 0.1161 1.0
C C41 4 0.2773 0.7001 0.7141 1.0
C C42 4 0.2837 0.0341 0.7843 1.0
C C43 4 0.2857 0.1230 0.8992 1.0
C C44 4 0.2920 0.5148 0.4601 1.0
C C45 4 0.2959 0.0409 0.3239 1.0
C C46 4 0.3384 0.5755 0.8507 1.0
C C47 4 0.3703 0.0734 0.9348 1.0
C C48 4 0.4069 0.1742 0.7354 1.0
C C49 4 0.4108 0.5626 0.9541 1.0
C C50 4 0.4173 0.6053 0.7022 1.0
C C51 4 0.4239 0.1046 0.7722 1.0
N N52 4 0.0229 0.6429 0.4689 1.0
N N53 4 0.1409 0.6865 0.0430 1.0
N N54 4 0.2587 0.5282 0.6470 1.0
N N55 4 0.4122 0.5241 0.6706 1.0
N N56 4 0.4656 0.1161 0.5485 1.0
]
|
[0.307,0.293,0.212,0.231,0.258,0.233,0.265,0.247,0.348,0.23,0.252,0.244,0.231,0.182,0.405,0.248,0.552,0.258,0.452,0.323,1.0,0.823,0.678,0.655,0.505,0.33,0.293,0.252,0.221,0.203,0.2,0.175,0.168,0.147,0.145,0.116,0.111,0.111,0.107,0.104]
|
COD
|
2213825
|
C16H14
|
data_[H56C64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0250]
_cell_length_b [11.3650]
_cell_length_c [13.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8]
_chemical_formula_sum '[H56 C64]'
_cell_volume [1149.6927]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0096 0.6640 0.0119 1.0
H H1 4 0.0239 0.1625 0.7769 1.0
H H2 4 0.0878 0.5831 0.3553 1.0
H H3 4 0.1224 0.1454 0.0290 1.0
H H4 4 0.1345 0.7141 0.6925 1.0
H H5 4 0.1558 0.1215 0.4595 1.0
H H6 4 0.1722 0.5107 0.8212 1.0
H H7 4 0.2174 0.5262 0.1823 1.0
H H8 4 0.2789 0.5555 0.5336 1.0
H H9 4 0.2893 0.1884 0.0019 1.0
H H10 4 0.3304 0.5619 0.7901 1.0
H H11 4 0.4220 0.0198 0.8545 1.0
H H12 4 0.4740 0.1493 0.2656 1.0
H H13 4 0.4823 0.6171 0.0508 1.0
C C14 4 0.1044 0.6817 0.7486 1.0
C C15 4 0.1211 0.1654 0.5090 1.0
C C16 4 0.1670 0.6419 0.3941 1.0
C C17 4 0.1762 0.7478 0.3499 1.0
C C18 4 0.2087 0.2081 0.0364 1.0
C C19 4 0.2308 0.1355 0.6243 1.0
C C20 4 0.2344 0.5810 0.8134 1.0
C C21 4 0.2696 0.0482 0.6991 1.0
C C22 4 0.2826 0.6263 0.5007 1.0
C C23 4 0.2918 0.6639 0.9073 1.0
C C24 4 0.3052 0.2448 0.6492 1.0
C C25 4 0.3915 0.0770 0.8018 1.0
C C26 4 0.4039 0.7139 0.5596 1.0
C C27 4 0.4064 0.6777 0.0126 1.0
C C28 4 0.4249 0.2246 0.2502 1.0
C C29 4 0.4694 0.1890 0.8281 1.0
]
|
[0.266,0.173,0.291,0.269,0.19,0.179,0.512,0.306,0.304,0.182,0.384,0.565,0.251,0.403,0.134,0.476,0.582,0.51,0.28,0.604,1.0,0.384,0.227,0.159,0.146,0.112,0.101,0.084,0.077,0.076,0.073,0.07,0.058,0.057,0.057,0.048,0.047,0.046,0.039,0.038]
|
COD
|
2108102
|
C12H46I12N6O5Sb2
|
data_[Sb4H92C24I24N12O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [16.2050]
_cell_length_b [8.7361]
_cell_length_c [16.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Sb2H46C12I12N6O5]
_chemical_formula_sum '[Sb4 H92 C24 I24 N12 O10]'
_cell_volume [2324.1603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2813 0.3497 0.4359 1.0
H H1 4 0.0030 0.3038 0.4402 1.0
H H2 4 0.0240 0.1000 0.6378 1.0
H H3 4 0.0380 0.2310 0.7680 1.0
H H4 4 0.0471 0.2107 0.1832 1.0
H H5 4 0.0512 0.3902 0.1857 1.0
H H6 4 0.0670 0.1770 0.5840 1.0
H H7 4 0.0716 0.0857 0.0472 1.0
H H8 4 0.0777 0.3999 0.0491 1.0
H H9 4 0.0848 0.1801 0.9758 1.0
H H10 4 0.1730 0.2827 0.2337 1.0
H H11 4 0.1825 0.0641 0.1588 1.0
H H12 4 0.1879 0.3797 0.1637 1.0
H H13 4 0.2084 0.0781 0.0214 1.0
H H14 4 0.2111 0.2577 0.0254 1.0
H H15 4 0.2628 0.1618 0.1484 1.0
H H16 4 0.2740 0.0990 0.8030 1.0
H H17 4 0.2940 0.2300 0.7670 1.0
H H18 4 0.4239 0.1623 0.8298 1.0
H H19 4 0.4289 0.0179 0.6978 1.0
H H20 4 0.4296 0.3103 0.6969 1.0
H H21 4 0.4870 0.3939 0.8199 1.0
H H22 4 0.4884 0.0678 0.3199 1.0
H H23 4 0.4949 0.1626 0.8869 1.0
C C24 4 0.0562 0.3053 0.0708 1.0
C C25 4 0.0738 0.2997 0.1606 1.0
C C26 4 0.1854 0.1672 0.0475 1.0
C C27 4 0.2036 0.1595 0.1376 1.0
C C28 4 0.4885 0.0220 0.7055 1.0
C C29 4 0.4891 0.3047 0.7053 1.0
I I30 4 0.1386 0.4313 0.8591 1.0
I I31 4 0.1516 0.0912 0.3639 1.0
I I32 4 0.2056 0.3325 0.6084 1.0
I I33 4 0.3622 0.3527 0.2805 1.0
I I34 4 0.3823 0.4087 0.0004 1.0
I I35 4 0.3881 0.0990 0.4909 1.0
N N36 4 0.0947 0.1730 0.0300 1.0
N N37 4 0.1641 0.2920 0.1795 1.0
N N38 4 0.4795 0.1627 0.8337 1.0
O O39 4 0.0348 0.1015 0.5875 1.0
O O40 4 0.3141 0.1582 0.7966 1.0
O O41 2 0.0000 0.1707 0.7500 1.0
]
|
[0.369,0.421,0.722,0.318,0.752,0.689,0.431,0.244,0.464,0.459,0.891,0.596,0.595,0.318,0.266,0.421,0.278,0.752,0.532,0.464,1.0,0.802,0.578,0.494,0.483,0.432,0.423,0.398,0.392,0.35,0.346,0.343,0.334,0.308,0.292,0.279,0.246,0.223,0.223,0.213]
|
COD
|
2209168
|
C16H16S2
|
data_[H64C64S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3110]
_cell_length_b [6.0190]
_cell_length_c [22.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8S]
_chemical_formula_sum '[H64 C64 S8]'
_cell_volume [1482.7139]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0013 0.7081 0.3631 1.0
H H1 4 0.0475 0.2351 0.0380 1.0
H H2 4 0.0744 0.2432 0.2398 1.0
H H3 4 0.1176 0.0438 0.5552 1.0
H H4 4 0.1297 0.7500 0.1296 1.0
H H5 4 0.1651 0.2313 0.0853 1.0
H H6 4 0.1875 0.0782 0.8208 1.0
H H7 4 0.2431 0.5741 0.7116 1.0
H H8 4 0.2740 0.7410 0.8064 1.0
H H9 4 0.3131 0.1087 0.4738 1.0
H H10 4 0.3625 0.6111 0.0065 1.0
H H11 4 0.3768 0.1464 0.6916 1.0
H H12 4 0.3871 0.2253 0.3818 1.0
H H13 4 0.3996 0.0747 0.1227 1.0
H H14 4 0.4706 0.6191 0.4470 1.0
H H15 4 0.4853 0.6768 0.1897 1.0
C C16 4 0.0226 0.1471 0.6223 1.0
C C17 4 0.0916 0.0234 0.6758 1.0
C C18 4 0.0948 0.1845 0.5704 1.0
C C19 4 0.1086 0.1197 0.7336 1.0
C C20 4 0.1416 0.6821 0.1679 1.0
C C21 4 0.1764 0.0126 0.7821 1.0
C C22 4 0.2096 0.7124 0.7172 1.0
C C23 4 0.2103 0.6627 0.9454 1.0
C C24 4 0.2274 0.6890 0.2737 1.0
C C25 4 0.3277 0.5479 0.9674 1.0
C C26 4 0.4135 0.5722 0.9222 1.0
C C27 4 0.4290 0.0927 0.3810 1.0
C C28 4 0.4293 0.1286 0.6631 1.0
C C29 4 0.4429 0.2058 0.1221 1.0
C C30 4 0.4795 0.7334 0.4196 1.0
C C31 4 0.4938 0.5643 0.1617 1.0
S S32 4 0.1120 0.0152 0.4030 1.0
S S33 4 0.1869 0.5756 0.4591 1.0
]
|
[0.378,0.244,0.502,0.533,0.319,0.378,0.633,0.346,0.104,0.51,0.578,0.244,0.212,0.393,0.135,0.748,0.172,0.238,0.753,0.255,1.0,0.871,0.867,0.457,0.383,0.357,0.356,0.356,0.339,0.332,0.306,0.296,0.295,0.243,0.235,0.232,0.22,0.213,0.189,0.189]
|
COD
|
3500100
|
C8H12N4O4
|
data_[H48C32N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6352]
_cell_length_b [7.1096]
_cell_length_c [24.7718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3C2NO]
_chemical_formula_sum '[H48 C32 N16 O16]'
_cell_volume [992.4578]
_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 0.0178 0.9758 0.4437 1.0
H H1 4 0.0385 0.4687 0.1196 1.0
H H2 4 0.0500 0.8750 0.2739 1.0
H H3 4 0.0618 0.1055 0.5617 1.0
H H4 4 0.0720 0.2931 0.6823 1.0
H H5 4 0.0880 0.0770 0.2658 1.0
H H6 4 0.1110 0.5560 0.5958 1.0
H H7 4 0.1137 0.7988 0.0116 1.0
H H8 4 0.1330 0.5340 0.5010 1.0
H H9 4 0.1358 0.0963 0.1352 1.0
H H10 4 0.1788 0.2433 0.4062 1.0
H H11 4 0.1864 0.9038 0.5521 1.0
C C12 4 0.0019 0.2395 0.4090 1.0
C C13 4 0.0149 0.6808 0.8112 1.0
C C14 4 0.0686 0.3530 0.8284 1.0
C C15 4 0.0736 0.5364 0.0856 1.0
C C16 4 0.0739 0.8712 0.0450 1.0
C C17 4 0.1842 0.4780 0.2717 1.0
C C18 4 0.2073 0.0305 0.5679 1.0
C C19 4 0.2319 0.9808 0.1279 1.0
N N20 4 0.0008 0.4756 0.2384 1.0
N N21 4 0.0574 0.0225 0.6638 1.0
N N22 4 0.1959 0.6896 0.7787 1.0
N N23 4 0.2405 0.6401 0.2957 1.0
O O24 4 0.0010 0.2088 0.8511 1.0
O O25 4 0.0964 0.8190 0.1397 1.0
O O26 4 0.1117 0.5027 0.4647 1.0
O O27 4 0.1785 0.4770 0.5741 1.0
]
|
[0.266,0.237,0.297,0.35,0.278,0.331,0.159,0.369,0.237,0.237,0.571,0.578,0.254,0.254,0.192,0.275,0.275,0.403,0.211,0.456,1.0,0.768,0.669,0.611,0.596,0.516,0.508,0.475,0.462,0.46,0.449,0.418,0.389,0.379,0.354,0.35,0.339,0.333,0.329,0.327]
|
COD
|
2230047
|
C18H19BF4N2O
|
data_[B2H38C36N4O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0590]
_cell_length_b [9.8590]
_cell_length_c [10.5970]
_cell_angle_alpha [76.3240]
_cell_angle_beta [83.7100]
_cell_angle_gamma [86.5000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH19C18N2OF4]
_chemical_formula_sum '[B2 H38 C36 N4 O2 F8]'
_cell_volume [913.4717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.4442 0.7705 0.8290 1.0
H H1 2 0.0222 0.3002 0.1034 1.0
H H2 2 0.0305 0.9838 0.2659 1.0
H H3 2 0.1184 0.4039 0.8922 1.0
H H4 2 0.1293 0.7536 0.1872 1.0
H H5 2 0.1733 0.9934 0.9457 1.0
H H6 2 0.1768 0.2267 0.1345 1.0
H H7 2 0.2009 0.9308 0.6700 1.0
H H8 2 0.2158 0.1995 0.7870 1.0
H H9 2 0.2162 0.4423 0.9914 1.0
H H10 2 0.2463 0.2570 0.3658 1.0
H H11 2 0.2678 0.0446 0.0400 1.0
H H12 2 0.2902 0.7406 0.5280 1.0
H H13 2 0.3293 0.4291 0.7120 1.0
H H14 2 0.3404 0.0522 0.4890 1.0
H H15 2 0.3513 0.6624 0.1115 1.0
H H16 2 0.3689 0.1267 0.8251 1.0
H H17 2 0.3840 0.2730 0.9580 1.0
H H18 2 0.4119 0.4897 0.8081 1.0
H H19 2 0.4831 0.3409 0.5519 1.0
C C20 2 0.0082 0.6114 0.6031 1.0
C C21 2 0.0234 0.0653 0.6593 1.0
C C22 2 0.0377 0.8112 0.4126 1.0
C C23 2 0.0478 0.2599 0.4757 1.0
C C24 2 0.1109 0.2580 0.0663 1.0
C C25 2 0.1631 0.0144 0.6214 1.0
C C26 2 0.1846 0.7555 0.3662 1.0
C C27 2 0.1868 0.3662 0.9572 1.0
C C28 2 0.1901 0.2084 0.4395 1.0
C C29 2 0.2012 0.0752 0.9722 1.0
C C30 2 0.2063 0.7327 0.2407 1.0
C C31 2 0.2460 0.0863 0.5129 1.0
C C32 2 0.2802 0.1734 0.8569 1.0
C C33 2 0.3027 0.7264 0.4438 1.0
C C34 2 0.3399 0.6797 0.1947 1.0
C C35 2 0.3952 0.4050 0.7809 1.0
C C36 2 0.4383 0.6763 0.3961 1.0
C C37 2 0.4584 0.6517 0.2719 1.0
N N38 2 0.0499 0.5097 0.6675 1.0
N N39 2 0.3218 0.3014 0.8948 1.0
O O40 2 0.0714 0.1421 0.0226 1.0
F F41 2 0.2997 0.7357 0.8646 1.0
F F42 2 0.4631 0.3381 0.1168 1.0
F F43 2 0.4683 0.7978 0.7001 1.0
F F44 2 0.4750 0.8736 0.8871 1.0
]
|
[0.421,0.274,0.51,0.399,0.438,0.549,0.418,0.468,0.451,0.515,0.32,0.489,0.366,0.477,0.505,0.315,0.445,0.642,0.593,0.333,1.0,0.937,0.815,0.784,0.767,0.622,0.621,0.615,0.608,0.574,0.54,0.533,0.53,0.52,0.515,0.505,0.499,0.487,0.457,0.455]
|
COD
|
2205577
|
C20H14Cl2F3N5O4
|
data_[H56C80N20Cl8O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6300]
_cell_length_b [18.0000]
_cell_length_c [13.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C20N5Cl2O4F3]
_chemical_formula_sum '[H56 C80 N20 Cl8 O16 F12]'
_cell_volume [2272.0676]
_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 0.6434 0.4289 1.0
H H1 4 0.0663 0.6498 0.1716 1.0
H H2 4 0.1328 0.5868 0.0553 1.0
H H3 4 0.1702 0.0674 0.7805 1.0
H H4 4 0.2174 0.7252 0.2425 1.0
H H5 4 0.2194 0.5945 0.7594 1.0
H H6 4 0.2731 0.0877 0.3382 1.0
H H7 4 0.3166 0.5303 0.0361 1.0
H H8 4 0.3212 0.6726 0.4064 1.0
H H9 4 0.3552 0.1238 0.7639 1.0
H H10 4 0.4206 0.5720 0.3625 1.0
H H11 4 0.4271 0.7259 0.3915 1.0
H H12 4 0.4611 0.1149 0.0329 1.0
H H13 4 0.4730 0.1255 0.1517 1.0
C C14 4 0.0095 0.5477 0.1779 1.0
C C15 4 0.0168 0.6504 0.5018 1.0
C C16 4 0.0419 0.2124 0.8687 1.0
C C17 4 0.0640 0.2006 0.9764 1.0
C C18 4 0.0656 0.6731 0.7203 1.0
C C19 4 0.1224 0.6103 0.5915 1.0
C C20 4 0.1230 0.1612 0.3397 1.0
C C21 4 0.1343 0.5160 0.1696 1.0
C C22 4 0.1480 0.6213 0.7002 1.0
C C23 4 0.1777 0.5446 0.0971 1.0
C C24 4 0.2005 0.0477 0.7322 1.0
C C25 4 0.2100 0.5541 0.5690 1.0
C C26 4 0.2480 0.1362 0.3447 1.0
C C27 4 0.2874 0.5114 0.0855 1.0
C C28 4 0.3104 0.0814 0.7225 1.0
C C29 4 0.3283 0.2013 0.3617 1.0
C C30 4 0.3520 0.0511 0.6504 1.0
C C31 4 0.3720 0.6804 0.3642 1.0
C C32 4 0.4692 0.2076 0.3713 1.0
C C33 4 0.4736 0.6177 0.3876 1.0
N N34 4 0.0029 0.1242 0.3298 1.0
N N35 4 0.1335 0.2369 0.3509 1.0
N N36 4 0.2623 0.2366 0.8666 1.0
N N37 4 0.4200 0.7117 0.1215 1.0
N N38 4 0.4670 0.0878 0.6374 1.0
Cl Cl39 4 0.0991 0.6892 0.8555 1.0
Cl Cl40 4 0.1984 0.2496 0.5865 1.0
O O41 4 0.0769 0.0080 0.3129 1.0
O O42 4 0.2694 0.6898 0.2492 1.0
O O43 4 0.4751 0.5531 0.9063 1.0
O O44 4 0.4999 0.6509 0.8281 1.0
F F45 4 0.1465 0.5264 0.4699 1.0
F F46 4 0.2484 0.0022 0.1375 1.0
F F47 4 0.3310 0.5808 0.5842 1.0
]
|
[0.289,0.379,0.232,0.483,0.269,0.3,0.4,0.347,0.373,0.243,0.112,0.334,0.366,0.225,0.339,0.577,0.249,0.286,0.334,0.618,1.0,0.674,0.505,0.441,0.428,0.424,0.335,0.332,0.329,0.312,0.31,0.309,0.29,0.262,0.246,0.241,0.234,0.232,0.209,0.208]
|
COD
|
2238456
|
C24H24CdCl2N2O6
|
data_[Cd8H192C192N16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1809]
_cell_length_b [7.0161]
_cell_length_c [30.6755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH24C24N2(ClO3)2]
_chemical_formula_sum '[Cd8 H192 C192 N16 Cl16 O48]'
_cell_volume [5204.2258]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.0700 0.3638 0.4672 1.0
H H1 8 0.0026 0.0554 0.6565 1.0
H H2 8 0.0028 0.0408 0.2988 1.0
H H3 8 0.0081 0.2090 0.0016 1.0
H H4 8 0.0137 0.4739 0.7996 1.0
H H5 8 0.0203 0.1672 0.7026 1.0
H H6 8 0.0280 0.2850 0.5367 1.0
H H7 8 0.0399 0.3969 0.3419 1.0
H H8 8 0.0582 0.0448 0.9178 1.0
H H9 8 0.0694 0.3052 0.2790 1.0
H H10 8 0.0723 0.1740 0.7954 1.0
H H11 8 0.0835 0.2875 0.6278 1.0
H H12 8 0.0892 0.1631 0.1627 1.0
H H13 8 0.0899 0.0638 0.8417 1.0
H H14 8 0.0971 0.4944 0.7793 1.0
H H15 8 0.1179 0.9673 0.5474 1.0
H H16 8 0.1198 0.3641 0.3198 1.0
H H17 8 0.1597 0.2279 0.6888 1.0
H H18 8 0.1720 0.1737 0.5994 1.0
H H19 8 0.1909 0.2037 0.4915 1.0
H H20 8 0.2004 0.4713 0.7369 1.0
H H21 8 0.2049 0.2935 0.9335 1.0
H H22 8 0.2153 0.4663 0.1060 1.0
H H23 8 0.2458 0.0371 0.9780 1.0
H H24 8 0.2470 0.9401 0.1561 1.0
C C25 8 0.0056 0.0772 0.8151 1.0
C C26 8 0.0277 0.3941 0.1006 1.0
C C27 8 0.0481 0.4923 0.3219 1.0
C C28 8 0.0639 0.1560 0.8241 1.0
C C29 8 0.0786 0.4332 0.1394 1.0
C C30 8 0.0871 0.4093 0.2979 1.0
C C31 8 0.0964 0.0440 0.9300 1.0
C C32 8 0.0998 0.3864 0.6471 1.0
C C33 8 0.1012 0.3620 0.8918 1.0
C C34 8 0.1031 0.2865 0.1679 1.0
C C35 8 0.1269 0.1930 0.9198 1.0
C C36 8 0.1291 0.4033 0.0349 1.0
C C37 8 0.1455 0.3508 0.6837 1.0
C C38 8 0.1483 0.3243 0.2043 1.0
C C39 8 0.1484 0.0786 0.0696 1.0
C C40 8 0.1614 0.7296 0.5707 1.0
C C41 8 0.1698 0.4951 0.7123 1.0
C C42 8 0.1744 0.1014 0.4735 1.0
C C43 8 0.1804 0.0445 0.6009 1.0
C C44 8 0.1834 0.1928 0.9388 1.0
C C45 8 0.2062 0.6625 0.6047 1.0
C C46 8 0.2077 0.0420 0.9656 1.0
C C47 8 0.2253 0.0230 0.1348 1.0
C C48 8 0.2371 0.7868 0.6362 1.0
N N49 8 0.0712 0.3370 0.8486 1.0
N N50 8 0.1196 0.1005 0.4566 1.0
Cl Cl51 8 0.1787 0.1435 0.2413 1.0
Cl Cl52 8 0.2068 0.7994 0.3215 1.0
O O53 8 0.0059 0.4669 0.5758 1.0
O O54 8 0.0077 0.2328 0.0954 1.0
O O55 8 0.0259 0.2107 0.5142 1.0
O O56 8 0.0845 0.6524 0.5084 1.0
O O57 8 0.1100 0.4782 0.4093 1.0
O O58 8 0.1480 0.4354 0.5318 1.0
]
|
[0.866,0.925,0.852,0.615,0.881,0.209,0.296,0.067,0.755,0.147,0.393,0.265,0.249,0.344,0.528,0.408,0.68,0.91,0.477,0.626,1.0,0.636,0.611,0.537,0.468,0.457,0.443,0.431,0.424,0.414,0.399,0.396,0.386,0.371,0.37,0.36,0.354,0.349,0.31,0.303]
|
COD
|
2234517
|
C36H44Cl2Fe2N4O12S4
|
data_[Fe4H88C72S8N8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5003]
_cell_length_b [10.2566]
_cell_length_c [16.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH22C18S2N2ClO6]
_chemical_formula_sum '[Fe4 H88 C72 S8 N8 Cl4 O24]'
_cell_volume [2301.2580]
_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 0.4518 0.6412 0.9871 1.0
H H1 4 0.0118 0.1973 0.8643 0.5
H H2 4 0.0121 0.1461 0.8696 0.5
H H3 4 0.0274 0.5929 0.5788 0.5
H H4 4 0.0432 0.7271 0.1081 0.5
H H5 4 0.0479 0.7132 0.9019 0.5
H H6 4 0.0487 0.7387 0.3931 0.5
H H7 4 0.0643 0.6466 0.4384 0.5
H H8 4 0.0807 0.6741 0.9687 0.5
H H9 4 0.0924 0.6360 0.5990 0.5
H H10 4 0.0979 0.7054 0.6145 0.5
H H11 4 0.1079 0.0849 0.2318 1.0
H H12 4 0.1271 0.6866 0.4626 0.5
H H13 4 0.1351 0.7390 0.9709 0.5
H H14 4 0.1463 0.0020 0.3591 1.0
H H15 4 0.1594 0.0776 0.6074 1.0
H H16 4 0.2176 0.0686 0.4821 1.0
H H17 4 0.2230 0.6997 0.2741 1.0
H H18 4 0.2356 0.1391 0.1577 1.0
H H19 4 0.2705 0.1116 0.9953 1.0
H H20 4 0.2846 0.1559 0.8514 1.0
H H21 4 0.3099 0.5294 0.4813 1.0
H H22 4 0.3263 0.7010 0.6954 1.0
H H23 4 0.3419 0.0302 0.8301 1.0
H H24 4 0.3556 0.0515 0.0564 1.0
H H25 4 0.3836 0.1683 0.8120 1.0
H H26 4 0.3976 0.1068 0.2104 1.0
H H27 4 0.4819 0.5954 0.1708 1.0
H H28 4 0.4932 0.0550 0.6840 1.0
C C29 4 0.0304 0.6830 0.5944 1.0
C C30 4 0.0679 0.7382 0.4502 1.0
C C31 4 0.1742 0.0735 0.2533 1.0
C C32 4 0.1824 0.5521 0.1977 1.0
C C33 4 0.1941 0.0023 0.6244 1.0
C C34 4 0.1976 0.0250 0.3296 1.0
C C35 4 0.2319 0.6643 0.2244 1.0
C C36 4 0.2501 0.1049 0.2092 1.0
C C37 4 0.2580 0.5556 0.0756 1.0
C C38 4 0.2601 0.5011 0.9966 1.0
C C39 4 0.2938 0.7226 0.1774 1.0
C C40 4 0.2960 0.0091 0.3640 1.0
C C41 4 0.3104 0.6710 0.1021 1.0
C C42 4 0.3284 0.0564 0.0007 1.0
C C43 4 0.3471 0.0857 0.2413 1.0
C C44 4 0.3493 0.1186 0.8486 1.0
C C45 4 0.3731 0.0362 0.3179 1.0
C C46 4 0.4833 0.0185 0.3449 1.0
S S47 4 0.0069 0.2273 0.4824 0.5
S S48 4 0.0272 0.1726 0.0026 0.5
S S49 4 0.4182 0.1213 0.9445 1.0
N N50 4 0.1132 0.0106 0.7461 1.0
N N51 4 0.3160 0.5406 0.9442 1.0
Cl Cl52 4 0.4310 0.7084 0.3826 1.0
O O53 4 0.0639 0.1035 0.7201 1.0
O O54 4 0.1055 0.5347 0.3122 1.0
O O55 4 0.1127 0.2364 0.0133 1.0
O O56 4 0.3724 0.7291 0.0606 1.0
O O57 4 0.4218 0.2329 0.4645 1.0
O O58 4 0.4895 0.0024 0.5717 1.0
]
|
[0.226,0.254,0.313,0.2,0.242,0.44,0.237,0.317,0.382,0.407,0.307,0.191,0.278,0.417,0.152,0.554,0.222,0.538,0.401,0.614,1.0,0.432,0.356,0.265,0.257,0.255,0.239,0.212,0.206,0.192,0.183,0.153,0.153,0.148,0.138,0.127,0.124,0.12,0.12,0.119]
|
COD
|
2219765
|
C6H10Cl2N2
|
data_[H20C12N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2570]
_cell_length_b [7.3390]
_cell_length_c [8.7520]
_cell_angle_alpha [79.1400]
_cell_angle_beta [70.9400]
_cell_angle_gamma [70.1900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C3NCl]
_chemical_formula_sum '[H20 C12 N4 Cl4]'
_cell_volume [412.9105]
_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 0.0573 0.1607 0.0874 1.0
H H1 2 0.1281 0.4140 0.1257 1.0
H H2 2 0.2016 0.2400 0.3706 1.0
H H3 2 0.2289 0.3817 0.9571 1.0
H H4 2 0.2574 0.0387 0.5991 1.0
H H5 2 0.2675 0.7646 0.1682 1.0
H H6 2 0.2845 0.0635 0.9972 1.0
H H7 2 0.3035 0.7317 0.6008 1.0
H H8 2 0.3176 0.5838 0.4061 1.0
H H9 2 0.3484 0.3243 0.0726 1.0
C C10 2 0.1952 0.1405 0.0853 1.0
C C11 2 0.2262 0.1078 0.3724 1.0
C C12 2 0.2312 0.0248 0.2400 1.0
C C13 2 0.2579 0.9903 0.5094 1.0
C C14 2 0.2648 0.8257 0.2523 1.0
C C15 2 0.2943 0.7148 0.3920 1.0
N N16 2 0.2303 0.3322 0.0578 1.0
N N17 2 0.2899 0.7999 0.5155 1.0
Cl Cl18 2 0.1488 0.3965 0.7119 1.0
Cl Cl19 2 0.3698 0.7092 0.8509 1.0
]
|
[0.293,0.303,0.28,0.29,0.416,0.383,0.453,0.378,0.409,0.329,0.514,0.594,0.638,0.637,0.592,0.725,0.324,0.512,0.311,0.433,1.0,0.965,0.851,0.607,0.491,0.459,0.44,0.414,0.39,0.362,0.35,0.346,0.33,0.316,0.275,0.274,0.252,0.246,0.221,0.214]
|
COD
|
2209459
|
C14H14N4O2S2
|
data_[H56C56S8N16O8]
loop_
_atom_type_symbol
_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 [P4_1]
_cell_length_a [8.6700]
_cell_length_b [8.6700]
_cell_length_c [20.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [H7C7SN2O]
_chemical_formula_sum '[H56 C56 S8 N16 O8]'
_cell_volume [1573.0596]
_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 0.0125 0.0403 0.2074 1.0
H H1 4 0.0307 0.3805 0.7576 1.0
H H2 4 0.0615 0.7183 0.6735 1.0
H H3 4 0.0633 0.7370 0.4621 1.0
H H4 4 0.0770 0.4626 0.3399 1.0
H H5 4 0.0794 0.4463 0.6951 1.0
H H6 4 0.1372 0.2693 0.0375 1.0
H H7 4 0.1455 0.2213 0.3749 1.0
H H8 4 0.1958 0.5027 0.4567 1.0
H H9 4 0.1969 0.5063 0.8697 1.0
H H10 4 0.2847 0.6835 0.9444 1.0
H H11 4 0.3010 0.5450 0.2190 1.0
H H12 4 0.3255 0.6323 0.5813 1.0
H H13 4 0.3387 0.3830 0.6113 1.0
C C14 4 0.0018 0.3987 0.2527 1.0
C C15 4 0.0186 0.7303 0.7139 1.0
C C16 4 0.0237 0.1249 0.2343 1.0
C C17 4 0.0400 0.6507 0.4867 1.0
C C18 4 0.0632 0.3779 0.3132 1.0
C C19 4 0.0710 0.4013 0.5216 1.0
C C20 4 0.0724 0.3522 0.0288 1.0
C C21 4 0.0836 0.1060 0.2957 1.0
C C22 4 0.1038 0.2334 0.3342 1.0
C C23 4 0.2994 0.5063 0.8829 1.0
C C24 4 0.3512 0.6119 0.9260 1.0
C C25 4 0.3909 0.5010 0.1910 1.0
C C26 4 0.4001 0.4017 0.8596 1.0
C C27 4 0.4100 0.4519 0.6282 1.0
S S28 4 0.0790 0.1369 0.5718 1.0
S S29 4 0.0846 0.5297 0.0659 1.0
N N30 4 0.0414 0.4585 0.7327 1.0
N N31 4 0.1197 0.5148 0.4826 1.0
N N32 4 0.1410 0.2659 0.5226 1.0
N N33 4 0.3985 0.4884 0.4186 1.0
O O34 4 0.0081 0.8184 0.3142 1.0
O O35 4 0.0634 0.1987 0.6356 1.0
]
|
[0.227,0.22,0.22,0.188,0.188,0.248,0.248,0.363,0.292,0.292,0.214,0.214,0.255,0.583,0.583,0.349,0.349,0.484,0.286,0.484,1.0,0.659,0.612,0.595,0.59,0.573,0.555,0.466,0.413,0.412,0.383,0.381,0.306,0.263,0.262,0.229,0.224,0.221,0.215,0.215]
|
COD
|
2013774
|
C22H21NO
|
data_[H42C44N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3150]
_cell_length_b [9.7930]
_cell_length_c [11.0480]
_cell_angle_alpha [81.3620]
_cell_angle_beta [65.6910]
_cell_angle_gamma [77.9990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C22NO]
_chemical_formula_sum '[H42 C44 N2 O2]'
_cell_volume [896.0280]
_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 0.0180 0.8545 0.1129 1.0
H H1 2 0.0400 0.8420 0.6310 1.0
H H2 2 0.0610 0.5348 0.3871 1.0
H H3 2 0.1040 0.8220 0.4720 1.0
H H4 2 0.1200 0.9660 0.5220 1.0
H H5 2 0.1430 0.4630 0.0643 1.0
H H6 2 0.1650 0.4500 0.8462 1.0
H H7 2 0.1666 0.2680 0.4612 1.0
H H8 2 0.2000 0.6140 0.6630 1.0
H H9 2 0.2300 0.2643 0.1758 1.0
H H10 2 0.2390 0.8273 0.7384 1.0
H H11 2 0.2770 0.5840 0.5060 1.0
H H12 2 0.2880 0.8020 0.9880 1.0
H H13 2 0.2990 0.9551 0.6322 1.0
H H14 2 0.3370 0.0500 0.0744 1.0
H H15 2 0.3420 0.4870 0.2589 1.0
H H16 2 0.3610 0.0390 0.8553 1.0
H H17 2 0.3910 0.5830 0.5861 1.0
H H18 2 0.3932 0.9195 0.3745 1.0
H H19 2 0.4101 0.7693 0.3366 1.0
H H20 2 0.4570 0.6230 0.0620 1.0
C C21 2 0.0145 0.7010 0.2603 1.0
C C22 2 0.0853 0.7787 0.1412 1.0
C C23 2 0.1116 0.5934 0.3019 1.0
C C24 2 0.1236 0.8581 0.5430 1.0
C C25 2 0.1564 0.2675 0.6531 1.0
C C26 2 0.1867 0.3753 0.0219 1.0
C C27 2 0.2004 0.3689 0.8937 1.0
C C28 2 0.2240 0.2568 0.5188 1.0
C C29 2 0.2375 0.2583 0.0889 1.0
C C30 2 0.2492 0.7487 0.0682 1.0
C C31 2 0.2648 0.2445 0.8331 1.0
C C32 2 0.2747 0.5656 0.2289 1.0
C C33 2 0.2869 0.7891 0.5430 1.0
C C34 2 0.2903 0.6311 0.5745 1.0
C C35 2 0.3022 0.1343 0.0277 1.0
C C36 2 0.3158 0.8521 0.6488 1.0
C C37 2 0.3162 0.1262 0.8993 1.0
C C38 2 0.3431 0.6436 0.1122 1.0
C C39 2 0.3917 0.2205 0.4802 1.0
C C40 2 0.4149 0.8206 0.4042 1.0
C C41 2 0.4233 0.2109 0.5925 1.0
C C42 2 0.4817 0.8098 0.6484 1.0
N N43 2 0.2807 0.2380 0.6987 1.0
O O44 2 0.4938 0.1930 0.2506 1.0
]
|
[0.206,0.281,0.308,0.202,0.314,0.251,0.236,0.235,0.215,0.147,0.185,0.276,0.325,0.288,0.492,0.143,0.333,0.215,0.515,0.24,1.0,0.527,0.42,0.407,0.373,0.345,0.34,0.294,0.26,0.251,0.243,0.242,0.237,0.213,0.179,0.178,0.162,0.155,0.147,0.142]
|
COD
|
2238359
|
C24H19ClN2O2
|
data_[H76C96N8Cl4O8]
loop_
_atom_type_symbol
_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 [13.1605]
_cell_length_b [10.4876]
_cell_length_c [16.8613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C24N2ClO2]
_chemical_formula_sum '[H76 C96 N8 Cl4 O8]'
_cell_volume [1970.4881]
_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 0.0428 0.0042 0.3293 1.0
H H1 4 0.1008 0.0390 0.1577 1.0
H H2 4 0.1332 0.6508 0.9648 1.0
H H3 4 0.1465 0.6960 0.6556 1.0
H H4 4 0.1483 0.1570 0.2288 1.0
H H5 4 0.1840 0.1347 0.8843 1.0
H H6 4 0.2100 0.1238 0.1712 1.0
H H7 4 0.2109 0.2230 0.4247 1.0
H H8 4 0.2326 0.6466 0.5391 1.0
H H9 4 0.2507 0.1583 0.9947 1.0
H H10 4 0.2965 0.0055 0.5237 1.0
H H11 4 0.3138 0.5819 0.3029 1.0
H H12 4 0.3309 0.0468 0.6983 1.0
H H13 4 0.4119 0.2092 0.6223 1.0
H H14 4 0.4295 0.6155 0.1519 1.0
H H15 4 0.4464 0.2336 0.8594 1.0
H H16 4 0.4495 0.2122 0.9974 1.0
H H17 4 0.4890 0.7374 0.7701 1.0
H H18 4 0.4995 0.6717 0.3504 1.0
C C19 4 0.0320 0.0064 0.6756 1.0
C C20 4 0.0420 0.0868 0.6127 1.0
C C21 4 0.0451 0.7281 0.0212 1.0
C C22 4 0.0577 0.6554 0.9594 1.0
C C23 4 0.0711 0.2300 0.4904 1.0
C C24 4 0.1325 0.5559 0.2437 1.0
C C25 4 0.1449 0.7016 0.5987 1.0
C C26 4 0.1531 0.0992 0.6187 1.0
C C27 4 0.1720 0.0878 0.2028 1.0
C C28 4 0.1893 0.1907 0.9329 1.0
C C29 4 0.2337 0.6448 0.5959 1.0
C C30 4 0.2451 0.5400 0.2536 1.0
C C31 4 0.2552 0.0363 0.6918 1.0
C C32 4 0.2593 0.0013 0.2808 1.0
C C33 4 0.3334 0.5794 0.6777 1.0
C C34 4 0.3373 0.5807 0.7690 1.0
C C35 4 0.3422 0.5664 0.9330 1.0
C C36 4 0.3476 0.5536 0.0188 1.0
C C37 4 0.4185 0.6575 0.8414 1.0
C C38 4 0.4203 0.6526 0.9270 1.0
C C39 4 0.4258 0.6256 0.0944 1.0
C C40 4 0.4936 0.2403 0.6657 1.0
C C41 4 0.4989 0.2150 0.4120 1.0
C C42 4 0.4990 0.7280 0.0062 1.0
N N43 4 0.1660 0.1711 0.5562 1.0
N N44 4 0.2617 0.0088 0.3598 1.0
Cl Cl45 4 0.1231 0.6598 0.3201 1.0
O O46 4 0.0811 0.1937 0.9258 1.0
O O47 4 0.4139 0.5282 0.6734 1.0
]
|
[0.236,0.254,0.303,0.411,0.222,0.294,0.319,0.371,0.309,0.399,0.324,0.117,0.475,0.478,0.341,0.188,0.307,0.625,0.336,0.725,1.0,0.995,0.737,0.617,0.617,0.599,0.588,0.493,0.474,0.409,0.389,0.334,0.333,0.325,0.323,0.321,0.289,0.285,0.284,0.274]
|
COD
|
2109098
|
C45H52N6O13
|
data_[H208C180N24O52]
loop_
_atom_type_symbol
_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 [41.7000]
_cell_length_b [8.2992]
_cell_length_c [12.9536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H52C45N6O13]
_chemical_formula_sum '[H208 C180 N24 O52]'
_cell_volume [4449.2078]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0145 0.0281 0.1687 0.5
H H1 8 0.0207 0.0540 0.8127 0.5
H H2 8 0.0227 0.4562 0.5639 1.0
H H3 8 0.0228 0.0744 0.1257 0.5
H H4 8 0.0247 0.4032 0.6833 1.0
H H5 8 0.0407 0.4308 0.1530 1.0
H H6 8 0.0448 0.2817 0.4316 1.0
H H7 8 0.0469 0.4565 0.3808 1.0
H H8 8 0.0499 0.1760 0.8146 0.5
H H9 8 0.0575 0.1610 0.1080 0.5
H H10 8 0.0584 0.3012 0.3220 1.0
H H11 8 0.0710 0.1688 0.8648 0.5
H H12 8 0.0860 0.4399 0.0469 1.0
H H13 8 0.1021 0.1550 0.4070 1.0
H H14 8 0.1027 0.4161 0.8760 1.0
H H15 8 0.1061 0.1620 0.5967 1.0
H H16 8 0.1123 0.4276 0.3143 1.0
H H17 8 0.1130 0.4350 0.5933 1.0
H H18 8 0.1188 0.0723 0.0347 1.0
H H19 8 0.1341 0.4820 0.4189 1.0
H H20 8 0.1571 0.1150 0.3351 1.0
H H21 8 0.1606 0.2312 0.9892 1.0
H H22 8 0.1820 0.2386 0.5113 1.0
H H23 8 0.1842 0.3370 0.7655 1.0
H H24 8 0.1977 0.2721 0.2809 1.0
H H25 8 0.2146 0.3689 0.0766 1.0
H H26 8 0.2213 0.0845 0.4445 1.0
H H27 8 0.2248 0.1515 0.8037 1.0
H H28 8 0.2358 0.4985 0.7635 1.0
C C29 8 0.0064 0.0267 0.0779 0.5
C C30 8 0.0084 0.0377 0.9722 0.5
C C31 8 0.0156 0.0345 0.0960 0.5
C C32 8 0.0189 0.0523 0.8851 0.5
C C33 8 0.0362 0.4574 0.6315 1.0
C C34 8 0.0368 0.1150 0.9345 0.5
C C35 8 0.0409 0.1154 0.0603 0.5
C C36 8 0.0418 0.1290 0.9549 0.5
C C37 8 0.0573 0.3509 0.3902 1.0
C C38 8 0.0675 0.3710 0.6226 1.0
C C39 8 0.0910 0.4439 0.5553 1.0
C C40 8 0.0916 0.3715 0.4466 1.0
C C41 8 0.1084 0.0329 0.7256 1.0
C C42 8 0.1120 0.4754 0.3833 1.0
C C43 8 0.1341 0.0727 0.1905 1.0
C C44 8 0.1350 0.1109 0.0867 1.0
C C45 8 0.1575 0.1359 0.2632 1.0
C C46 8 0.1599 0.2061 0.0605 1.0
C C47 8 0.1815 0.2298 0.2302 1.0
C C48 8 0.1989 0.1912 0.5570 1.0
C C49 8 0.2004 0.2138 0.6633 1.0
C C50 8 0.2222 0.0994 0.5175 1.0
C C51 8 0.2244 0.1395 0.7306 1.0
C C52 8 0.2262 0.4400 0.9570 1.0
C C53 8 0.2472 0.0283 0.5836 1.0
C C54 8 0.2476 0.0483 0.6905 1.0
N N55 8 0.0718 0.2417 0.6771 1.0
N N56 8 0.0989 0.1522 0.6609 1.0
N N57 8 0.1830 0.2641 0.1303 1.0
O O58 8 0.0341 0.1244 0.8323 0.5
O O59 8 0.0585 0.1787 0.9921 0.5
O O60 8 0.0676 0.2055 0.9229 0.5
O O61 8 0.0977 0.0103 0.8089 1.0
O O62 8 0.1071 0.2173 0.4619 1.0
O O63 8 0.1777 0.3096 0.6994 1.0
O O64 8 0.2019 0.3939 0.9022 1.0
O O65 8 0.2307 0.4168 0.0580 1.0
]
|
[0.511,0.944,0.51,0.769,0.524,0.776,0.278,0.929,0.265,0.963,0.191,0.41,0.666,0.243,0.633,0.291,0.828,0.524,0.793,0.799,1.0,0.672,0.397,0.386,0.368,0.343,0.316,0.251,0.237,0.233,0.204,0.195,0.186,0.17,0.166,0.161,0.15,0.144,0.136,0.133]
|
COD
|
2011775
|
C7H8N2O2
|
data_[H32C28N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8329]
_cell_length_b [7.9900]
_cell_length_c [12.3690]
_cell_angle_alpha [79.7660]
_cell_angle_beta [81.2570]
_cell_angle_gamma [69.6460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H32 C28 N8 O8]'
_cell_volume [710.8092]
_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 0.0115 0.8039 0.0518 0.5
H H1 2 0.0233 0.7027 0.4691 1.0
H H2 2 0.0313 0.8283 0.1744 0.5
H H3 2 0.0437 0.2397 0.7975 0.5
H H4 2 0.0590 0.8500 0.0990 0.5
H H5 2 0.0635 0.2640 0.9201 0.5
H H6 2 0.0911 0.2858 0.8447 0.5
H H7 2 0.0998 0.1290 0.1801 1.0
H H8 2 0.1429 0.6263 0.7810 1.0
H H9 2 0.1994 0.5220 0.9815 1.0
H H10 2 0.2254 0.5705 0.2954 1.0
H H11 2 0.2342 0.3802 0.5805 0.5
H H12 2 0.2703 0.3718 0.6496 0.5
H H13 2 0.2746 0.4494 0.5210 0.5
H H14 2 0.3022 0.9186 0.7724 1.0
H H15 2 0.3022 0.9479 0.8909 1.0
H H16 2 0.3467 0.4327 0.6591 0.5
H H17 2 0.3510 0.5103 0.5306 0.5
H H18 2 0.3556 0.8808 0.2380 1.0
H H19 2 0.3870 0.5020 0.5997 0.5
H H20 2 0.4096 0.8408 0.3556 1.0
H H21 2 0.4740 0.3185 0.3096 1.0
C C22 2 0.0009 0.2626 0.4590 1.0
C C23 2 0.0197 0.7456 0.1284 1.0
C C24 2 0.0677 0.6935 0.7241 1.0
C C25 2 0.0769 0.1604 0.2528 1.0
C C26 2 0.1107 0.6374 0.6195 1.0
C C27 2 0.1502 0.1104 0.4374 1.0
C C28 2 0.1841 0.5774 0.1342 1.0
C C29 2 0.1956 0.0524 0.3327 1.0
C C30 2 0.2563 0.4824 0.0483 1.0
C C31 2 0.2728 0.5083 0.2330 1.0
C C32 2 0.2750 0.4760 0.5953 1.0
C C33 2 0.4123 0.3270 0.0541 1.0
C C34 2 0.4206 0.3586 0.2416 1.0
C C35 2 0.4976 0.2607 0.1528 1.0
N N36 2 0.2575 0.0122 0.5270 1.0
N N37 2 0.3364 0.9081 0.3057 1.0
N N38 2 0.3515 0.8855 0.8355 1.0
N N39 2 0.4785 0.2414 0.9583 1.0
O O40 2 0.2122 0.0671 0.6182 1.0
O O41 2 0.3786 0.8923 0.0435 1.0
O O42 2 0.3909 0.8738 0.5130 1.0
O O43 2 0.3942 0.3010 0.8743 1.0
]
|
[0.311,0.644,0.285,0.283,0.246,0.15,0.486,0.469,0.146,0.535,0.595,0.342,0.407,0.592,0.566,0.201,0.201,0.195,0.33,0.396,1.0,0.169,0.124,0.12,0.115,0.083,0.082,0.071,0.069,0.065,0.059,0.055,0.051,0.05,0.047,0.046,0.043,0.041,0.04,0.039]
|
COD
|
2229363
|
C26H28FN5O3
|
data_[H56C52N10O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9168]
_cell_length_b [10.7106]
_cell_length_c [13.5147]
_cell_angle_alpha [73.4890]
_cell_angle_beta [71.3090]
_cell_angle_gamma [83.4860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C26N5O3F]
_chemical_formula_sum '[H56 C52 N10 O6 F2]'
_cell_volume [1171.8694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0183 0.6109 0.3686 1.0
H H1 2 0.0281 0.9357 0.6991 1.0
H H2 2 0.0412 0.2582 0.9294 1.0
H H3 2 0.0591 0.8602 0.2737 1.0
H H4 2 0.0648 0.6611 0.7332 1.0
H H5 2 0.0690 0.6698 0.1827 1.0
H H6 2 0.1082 0.7064 0.5492 1.0
H H7 2 0.1147 0.1767 0.7083 1.0
H H8 2 0.1207 0.0435 0.5983 1.0
H H9 2 0.1383 0.1971 0.0755 1.0
H H10 2 0.1431 0.5315 0.1752 1.0
H H11 2 0.1573 0.9732 0.9409 1.0
H H12 2 0.1666 0.5624 0.5490 1.0
H H13 2 0.1760 0.8265 0.8407 1.0
H H14 2 0.1980 0.5801 0.3158 1.0
H H15 2 0.2386 0.6153 0.6814 1.0
H H16 2 0.2426 0.0793 0.8363 1.0
H H17 2 0.2691 0.5950 0.8264 1.0
H H18 2 0.2786 0.9604 0.4914 1.0
H H19 2 0.3380 0.0562 0.1438 1.0
H H20 2 0.3460 0.8775 0.8159 1.0
H H21 2 0.3532 0.4555 0.3749 1.0
H H22 2 0.3542 0.0314 0.3149 1.0
H H23 2 0.3650 0.5313 0.9731 1.0
H H24 2 0.3911 0.3926 0.2776 1.0
H H25 2 0.3994 0.8844 0.0657 1.0
H H26 2 0.4862 0.6886 0.1569 1.0
H H27 2 0.4887 0.3370 0.6741 1.0
C C28 2 0.0417 0.1054 0.7368 1.0
C C29 2 0.0618 0.5777 0.2197 1.0
C C30 2 0.0908 0.5561 0.3275 1.0
C C31 2 0.0934 0.6161 0.5909 1.0
C C32 2 0.1044 0.0041 0.6750 1.0
C C33 2 0.1071 0.3139 0.9371 1.0
C C34 2 0.1279 0.5983 0.6964 1.0
C C35 2 0.1457 0.4332 0.8594 1.0
C C36 2 0.1645 0.2769 0.0248 1.0
C C37 2 0.1706 0.0073 0.8640 1.0
C C38 2 0.1836 0.3277 0.3956 1.0
C C39 2 0.2417 0.9026 0.8077 1.0
C C40 2 0.2427 0.5142 0.8757 1.0
C C41 2 0.2605 0.3593 0.0361 1.0
C C42 2 0.2999 0.4766 0.9636 1.0
C C43 2 0.3478 0.8974 0.5170 1.0
C C44 2 0.3508 0.8763 0.6251 1.0
C C45 2 0.3521 0.3749 0.3559 1.0
C C46 2 0.3712 0.9765 0.1812 1.0
C C47 2 0.3822 0.9621 0.2834 1.0
C C48 2 0.4089 0.8744 0.1341 1.0
C C49 2 0.4349 0.8443 0.3396 1.0
C C50 2 0.4432 0.8281 0.4504 1.0
C C51 2 0.4440 0.2660 0.5087 1.0
C C52 2 0.4605 0.7579 0.1886 1.0
C C53 2 0.4747 0.7423 0.2902 1.0
N N54 2 0.0682 0.4200 0.3885 1.0
N N55 2 0.0933 0.4673 0.7673 1.0
N N56 2 0.2544 0.9488 0.6928 1.0
N N57 2 0.4445 0.7881 0.6659 1.0
N N58 2 0.4557 0.2787 0.4031 1.0
O O59 2 0.0212 0.0539 0.8490 1.0
O O60 2 0.1567 0.2115 0.4313 1.0
O O61 2 0.3433 0.3321 0.5600 1.0
F F62 2 0.3181 0.3222 0.1230 1.0
]
|
[0.222,0.3,0.228,0.277,0.269,0.269,0.232,0.149,0.207,0.233,0.322,0.236,0.215,0.187,0.34,0.345,0.368,0.545,0.482,0.315,1.0,0.567,0.445,0.434,0.413,0.409,0.379,0.269,0.266,0.259,0.258,0.256,0.242,0.207,0.203,0.187,0.184,0.183,0.18,0.171]
|
COD
|
2205350
|
C18H16N4OS
|
data_[H128C144S8N32O8]
loop_
_atom_type_symbol
_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 [16.1510]
_cell_length_b [11.9923]
_cell_length_c [19.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C18SN4O]
_chemical_formula_sum '[H128 C144 S8 N32 O8]'
_cell_volume [3308.4175]
_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 0.0084 0.1149 0.3857 1.0
H H1 4 0.0323 0.1823 0.9839 1.0
H H2 4 0.0395 0.6677 0.9507 1.0
H H3 4 0.0563 0.1488 0.1069 1.0
H H4 4 0.0730 0.0323 0.8758 1.0
H H5 4 0.0742 0.5964 0.9036 1.0
H H6 4 0.0933 0.0857 0.7869 1.0
H H7 4 0.0963 0.5564 0.9862 1.0
H H8 4 0.0981 0.1081 0.2707 1.0
H H9 4 0.1272 0.1501 0.5959 1.0
H H10 4 0.1321 0.7139 0.1704 1.0
H H11 4 0.1576 0.0096 0.1826 1.0
H H12 4 0.1647 0.7074 0.3493 1.0
H H13 4 0.2139 0.5635 0.5149 1.0
H H14 4 0.2239 0.5168 0.3707 1.0
H H15 4 0.2354 0.5967 0.6375 1.0
H H16 4 0.2505 0.5868 0.8268 1.0
H H17 4 0.2590 0.6287 0.9436 1.0
H H18 4 0.2684 0.0516 0.6514 1.0
H H19 4 0.3107 0.2097 0.1440 1.0
H H20 4 0.3420 0.0535 0.3198 1.0
H H21 4 0.3494 0.6403 0.4248 1.0
H H22 4 0.3776 0.1849 0.8160 1.0
H H23 4 0.3814 0.0233 0.6116 1.0
H H24 4 0.4056 0.5444 0.2151 1.0
H H25 4 0.4222 0.0994 0.0178 1.0
H H26 4 0.4383 0.1585 0.4290 1.0
H H27 4 0.4398 0.6518 0.7484 1.0
H H28 4 0.4511 0.1156 0.5470 1.0
H H29 4 0.4636 0.1600 0.0986 1.0
H H30 4 0.4956 0.1978 0.0398 1.0
H H31 4 0.4977 0.5603 0.6301 1.0
C C32 4 0.0428 0.1519 0.2476 1.0
C C33 4 0.0436 0.0297 0.5990 1.0
C C34 4 0.0475 0.5808 0.1219 1.0
C C35 4 0.0501 0.5933 0.9388 1.0
C C36 4 0.0738 0.1259 0.0148 1.0
C C37 4 0.0881 0.1056 0.0882 1.0
C C38 4 0.0981 0.7079 0.3160 1.0
C C39 4 0.1174 0.1609 0.8064 1.0
C C40 4 0.1211 0.0628 0.9878 1.0
C C41 4 0.1277 0.0765 0.6108 1.0
C C42 4 0.1316 0.6403 0.1553 1.0
C C43 4 0.1408 0.1672 0.8914 1.0
C C44 4 0.1482 0.0230 0.1331 1.0
C C45 4 0.1816 0.5203 0.5331 1.0
C C46 4 0.1945 0.5399 0.6064 1.0
C C47 4 0.2069 0.1802 0.7997 1.0
C C48 4 0.2127 0.0174 0.6442 1.0
C C49 4 0.2161 0.5922 0.1670 1.0
C C50 4 0.2801 0.5004 0.3705 1.0
C C51 4 0.2868 0.0985 0.8376 1.0
C C52 4 0.2915 0.5461 0.8716 1.0
C C53 4 0.2967 0.5720 0.9413 1.0
C C54 4 0.3052 0.6596 0.2056 1.0
C C55 4 0.3452 0.0381 0.3669 1.0
C C56 4 0.3555 0.5745 0.4030 1.0
C C57 4 0.3589 0.5125 0.0075 1.0
C C58 4 0.3682 0.6314 0.1138 1.0
C C59 4 0.3714 0.1193 0.8380 1.0
C C60 4 0.3770 0.2194 0.1755 1.0
C C61 4 0.3918 0.6227 0.1990 1.0
C C62 4 0.4033 0.0992 0.4321 1.0
C C63 4 0.4108 0.0739 0.5027 1.0
C C64 4 0.4399 0.5536 0.4039 1.0
C C65 4 0.4462 0.0446 0.8704 1.0
C C66 4 0.4780 0.1351 0.0598 1.0
C C67 4 0.4895 0.7038 0.7676 1.0
S S68 4 0.2006 0.2268 0.4462 1.0
S S69 4 0.3464 0.7452 0.5730 1.0
N N70 4 0.0413 0.2389 0.7591 1.0
N N71 4 0.0444 0.6143 0.3006 1.0
N N72 4 0.0514 0.7019 0.7815 1.0
N N73 4 0.1064 0.0809 0.9113 1.0
N N74 4 0.3709 0.5343 0.0825 1.0
N N75 4 0.4196 0.1800 0.6847 1.0
N N76 4 0.4351 0.1364 0.2137 1.0
N N77 4 0.4772 0.6875 0.2499 1.0
O O78 4 0.2097 0.2419 0.2621 1.0
O O79 4 0.3104 0.7434 0.2417 1.0
]
|
[0.309,0.284,0.209,0.331,0.301,0.2,0.504,0.29,0.356,0.273,0.309,0.425,0.35,0.351,0.312,0.17,0.359,0.201,0.698,0.312,1.0,0.932,0.798,0.627,0.528,0.441,0.42,0.361,0.314,0.307,0.284,0.279,0.253,0.242,0.221,0.219,0.205,0.201,0.196,0.193]
|
COD
|
2017999
|
C16H19NO2
|
data_[H76C64N4O8]
loop_
_atom_type_symbol
_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]
_cell_length_a [30.9700]
_cell_length_b [5.8832]
_cell_length_c [7.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H19C16NO2]
_chemical_formula_sum '[H76 C64 N4 O8]'
_cell_volume [1404.6282]
_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 0.0113 0.6124 0.3019 1.0
H H1 4 0.0149 0.0640 0.8234 1.0
H H2 4 0.0438 0.9046 0.4773 1.0
H H3 4 0.0452 0.7525 0.9833 1.0
H H4 4 0.0527 0.2975 0.2477 1.0
H H5 4 0.0600 0.3627 0.7688 1.0
H H6 4 0.1176 0.8839 0.6012 1.0
H H7 4 0.1202 0.7339 0.0840 1.0
H H8 4 0.1263 0.2730 0.3745 1.0
H H9 4 0.1348 0.3496 0.8736 1.0
H H10 4 0.1817 0.6474 0.6898 1.0
H H11 4 0.1841 0.3999 0.6071 1.0
H H12 4 0.1915 0.8672 0.0938 1.0
H H13 4 0.1989 0.7968 0.4348 1.0
H H14 4 0.2020 0.9938 0.8123 1.0
H H15 4 0.2033 0.5641 0.3660 1.0
H H16 4 0.2071 0.2484 0.8851 1.0
H H17 4 0.2344 0.6447 0.5200 1.0
H H18 4 0.2424 0.0591 0.9604 1.0
C C19 4 0.0415 0.6034 0.3522 1.0
C C20 4 0.0456 0.0584 0.8658 1.0
C C21 4 0.0606 0.7761 0.4559 1.0
C C22 4 0.0636 0.8738 0.9598 1.0
C C23 4 0.0659 0.4164 0.3205 1.0
C C24 4 0.0722 0.2347 0.8336 1.0
C C25 4 0.1045 0.7636 0.5296 1.0
C C26 4 0.1081 0.8632 0.0204 1.0
C C27 4 0.1096 0.4026 0.3950 1.0
C C28 4 0.1167 0.2262 0.8955 1.0
C C29 4 0.1292 0.5775 0.4997 1.0
C C30 4 0.1353 0.0402 0.9889 1.0
C C31 4 0.1767 0.5610 0.5796 1.0
C C32 4 0.1841 0.0265 0.0545 1.0
C C33 4 0.1967 0.1853 0.2094 1.0
C C34 4 0.2114 0.0874 0.9156 1.0
N N35 4 0.2062 0.6503 0.4638 1.0
O O36 4 0.1958 0.3926 0.1796 1.0
O O37 4 0.2073 0.0987 0.3586 1.0
]
|
[0.702,0.531,0.241,0.216,0.241,0.129,0.545,0.344,0.279,0.593,0.44,0.932,0.716,0.705,0.391,0.969,0.44,0.327,0.627,0.926,1.0,0.591,0.473,0.446,0.412,0.387,0.276,0.232,0.213,0.182,0.138,0.136,0.125,0.121,0.118,0.108,0.104,0.097,0.093,0.08]
|
COD
|
2022576
|
C47H58Cl6FeN4P2Zn2
|
data_[Zn4Fe2P4H116C94N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1150]
_cell_length_b [10.7515]
_cell_length_c [26.6370]
_cell_angle_alpha [96.7910]
_cell_angle_beta [91.4860]
_cell_angle_gamma [116.4910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2FeP2H58C47(N2Cl3)2]
_chemical_formula_sum '[Zn4 Fe2 P4 H116 C94 N8 Cl12]'
_cell_volume [2564.3610]
_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 0.1075 0.4728 0.6621 1.0
Zn Zn1 2 0.2277 0.1480 0.1595 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
Fe Fe3 1 0.0000 0.5000 0.5000 1.0
P P4 2 0.0635 0.6980 0.4047 1.0
P P5 2 0.1848 0.2688 0.0956 1.0
H H6 2 0.0081 0.2573 0.9930 1.0
H H7 2 0.0209 0.0052 0.7009 1.0
H H8 2 0.0248 0.4929 0.7720 1.0
H H9 2 0.0282 0.1140 0.9111 1.0
H H10 2 0.0320 0.1158 0.5367 1.0
H H11 2 0.0644 0.8255 0.8533 1.0
H H12 2 0.0801 0.4461 0.9164 1.0
H H13 2 0.0817 0.6636 0.2182 1.0
H H14 2 0.0936 0.8891 0.6370 1.0
H H15 2 0.0992 0.8618 0.2730 1.0
H H16 2 0.1021 0.2725 0.2431 1.0
H H17 2 0.1022 0.9456 0.5548 1.0
H H18 2 0.1117 0.5044 0.0154 1.0
H H19 2 0.1191 0.6831 0.5894 1.0
H H20 2 0.1273 0.2897 0.7751 1.0
H H21 2 0.1288 0.5980 0.2622 1.0
H H22 2 0.1592 0.4171 0.4335 1.0
H H23 2 0.1709 0.8065 0.3137 1.0
H H24 2 0.1904 0.2065 0.2722 1.0
H H25 2 0.2005 0.5504 0.3610 1.0
H H26 2 0.2050 0.0115 0.9315 1.0
H H27 2 0.2056 0.4149 0.5302 1.0
H H28 2 0.2088 0.3039 0.7239 1.0
H H29 2 0.2190 0.4382 0.1892 1.0
H H30 2 0.2213 0.6758 0.1396 1.0
H H31 2 0.2307 0.4419 0.7606 1.0
H H32 2 0.2352 0.3702 0.2853 1.0
H H33 2 0.2391 0.7335 0.9943 1.0
H H34 2 0.2428 0.5177 0.0541 1.0
H H35 2 0.2538 0.7515 0.5090 1.0
H H36 2 0.2583 0.2710 0.8659 1.0
H H37 2 0.2635 0.7757 0.8390 1.0
H H38 2 0.2638 0.9849 0.4414 1.0
H H39 2 0.2701 0.5845 0.8710 1.0
H H40 2 0.2974 0.0869 0.0273 1.0
H H41 2 0.2976 0.8321 0.1257 1.0
H H42 2 0.3281 0.8634 0.0381 1.0
H H43 2 0.3303 0.4015 0.9473 1.0
H H44 2 0.3323 0.1462 0.3774 1.0
H H45 2 0.3585 0.2075 0.6205 1.0
H H46 2 0.3610 0.5295 0.2287 1.0
H H47 2 0.3647 0.2453 0.4603 1.0
H H48 2 0.3749 0.7316 0.1140 1.0
H H49 2 0.3800 0.9101 0.7329 1.0
H H50 2 0.3810 0.7439 0.0261 1.0
H H51 2 0.3899 0.0015 0.4830 1.0
H H52 2 0.3942 0.0192 0.5814 1.0
H H53 2 0.4125 0.3407 0.8011 1.0
H H54 2 0.4154 0.0564 0.3569 1.0
H H55 2 0.4343 0.4057 0.0359 1.0
H H56 2 0.4373 0.5781 0.3501 1.0
H H57 2 0.4388 0.2584 0.2547 1.0
H H58 2 0.4608 0.6618 0.5417 1.0
H H59 2 0.4621 0.9636 0.7890 1.0
H H60 2 0.4793 0.6346 0.7842 1.0
H H61 2 0.4794 0.2369 0.5006 1.0
H H62 2 0.4851 0.4220 0.2695 1.0
H H63 2 0.4960 0.7758 0.6323 1.0
C C64 2 0.0209 0.0268 0.6674 1.0
C C65 2 0.0211 0.8407 0.3927 1.0
C C66 2 0.0247 0.8723 0.3431 1.0
C C67 2 0.0277 0.0923 0.5701 1.0
C C68 2 0.0345 0.6777 0.4698 1.0
C C69 2 0.0405 0.4452 0.0849 1.0
C C70 2 0.0444 0.3304 0.1042 1.0
C C71 2 0.0451 0.6017 0.2442 1.0
C C72 2 0.0657 0.9588 0.6295 1.0
C C73 2 0.0685 0.2047 0.9898 1.0
C C74 2 0.0685 0.7494 0.8670 1.0
C C75 2 0.0702 0.9917 0.5807 1.0
C C76 2 0.0707 0.6729 0.5550 1.0
C C77 2 0.0772 0.8049 0.3011 1.0
C C78 2 0.0773 0.5247 0.9044 1.0
C C79 2 0.0806 0.1272 0.9451 1.0
C C80 2 0.0808 0.3815 0.4576 1.0
C C81 2 0.1072 0.3822 0.5108 1.0
C C82 2 0.1441 0.7096 0.5111 1.0
C C83 2 0.1542 0.5341 0.0512 1.0
C C84 2 0.1604 0.3448 0.7471 1.0
C C85 2 0.1611 0.1958 0.0298 1.0
C C86 2 0.1774 0.0717 0.9562 1.0
C C87 2 0.1863 0.7195 0.8579 1.0
C C88 2 0.1899 0.6061 0.8769 1.0
C C89 2 0.1993 0.2899 0.2581 1.0
C C90 2 0.2274 0.1119 0.0088 1.0
C C91 2 0.2584 0.7470 0.3987 1.0
C C92 2 0.2798 0.7350 0.1152 1.0
C C93 2 0.2831 0.6377 0.3736 1.0
C C94 2 0.2947 0.7627 0.0278 1.0
C C95 2 0.3193 0.4513 0.2002 1.0
C C96 2 0.3522 0.3514 0.8727 1.0
C C97 2 0.3671 0.4205 0.1068 1.0
C C98 2 0.3671 0.9990 0.4464 1.0
C C99 2 0.3799 0.8766 0.4165 1.0
C C100 2 0.3955 0.4272 0.9212 1.0
C C101 2 0.4156 0.4927 0.1566 1.0
C C102 2 0.4170 0.9894 0.7611 1.0
C C103 2 0.4233 0.6540 0.3667 1.0
C C104 2 0.4264 0.1407 0.3790 1.0
C C105 2 0.4446 0.3920 0.8343 1.0
C C106 2 0.4495 0.3435 0.2416 1.0
C C107 2 0.4560 0.2191 0.6161 1.0
C C108 2 0.4622 0.2479 0.4654 1.0
C C109 2 0.4642 0.4584 0.0689 1.0
C C110 2 0.4776 0.1075 0.5921 1.0
N N111 2 0.0307 0.3433 0.7194 1.0
N N112 2 0.1988 0.6836 0.0650 1.0
N N113 2 0.3048 0.3205 0.2188 1.0
N N114 2 0.4674 0.1336 0.4311 1.0
Cl Cl115 2 0.0478 0.9654 0.1861 1.0
Cl Cl116 2 0.1093 0.6755 0.6906 1.0
Cl Cl117 2 0.2663 0.0153 0.7827 1.0
Cl Cl118 2 0.3216 0.4838 0.6384 1.0
Cl Cl119 2 0.4234 0.1234 0.1333 1.0
Cl Cl120 2 0.4484 0.8627 0.2595 1.0
]
|
[0.227,0.233,0.227,0.233,0.233,0.233,0.233,0.276,0.233,0.233,0.276,0.276,0.276,0.272,0.276,0.276,0.276,0.279,0.279,0.278,1.0,0.971,0.97,0.946,0.935,0.912,0.899,0.887,0.887,0.874,0.866,0.848,0.842,0.824,0.819,0.819,0.811,0.809,0.786,0.782]
|
COD
|
2206253
|
C31H35N3O12
|
data_[H140C124N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3041]
_cell_length_b [12.7001]
_cell_length_c [32.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H35C31(NO4)3]
_chemical_formula_sum '[H140 C124 N12 O48]'
_cell_volume [2969.8011]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0054 0.2754 0.0165 1.0
H H1 4 0.0080 0.8000 0.7568 1.0
H H2 4 0.0090 0.3975 0.0168 1.0
H H3 4 0.0210 0.1006 0.9328 1.0
H H4 4 0.0254 0.2597 0.3923 1.0
H H5 4 0.0272 0.1612 0.3253 1.0
H H6 4 0.0340 0.8206 0.1475 1.0
H H7 4 0.0484 0.6030 0.1358 1.0
H H8 4 0.0541 0.8103 0.9394 1.0
H H9 4 0.0573 0.9596 0.9764 1.0
H H10 4 0.0668 0.4568 0.6927 1.0
H H11 4 0.0745 0.7697 0.6685 1.0
H H12 4 0.0783 0.8917 0.6700 1.0
H H13 4 0.0790 0.3923 0.4700 1.0
H H14 4 0.0800 0.3740 0.2640 1.0
H H15 4 0.1053 0.2029 0.6678 1.0
H H16 4 0.1140 0.9875 0.7441 1.0
H H17 4 0.1183 0.8336 0.8351 1.0
H H18 4 0.1289 0.0274 0.5009 1.0
H H19 4 0.1351 0.7596 0.8735 1.0
H H20 4 0.1436 0.9400 0.8937 1.0
H H21 4 0.1562 0.6666 0.5618 1.0
H H22 4 0.1709 0.4603 0.3596 1.0
H H23 4 0.1745 0.8382 0.4769 1.0
H H24 4 0.1842 0.6559 0.0690 1.0
H H25 4 0.1933 0.0963 0.7356 1.0
H H26 4 0.1951 0.0240 0.6482 1.0
H H27 4 0.2145 0.7426 0.4160 1.0
H H28 4 0.2203 0.5589 0.4198 1.0
H H29 4 0.2250 0.7914 0.7471 1.0
H H30 4 0.2304 0.5984 0.9910 1.0
H H31 4 0.2397 0.1711 0.1685 1.0
H H32 4 0.2403 0.4980 0.1832 1.0
H H33 4 0.2430 0.6890 0.2006 1.0
H H34 4 0.2475 0.3869 0.1263 1.0
C C35 4 0.0286 0.9054 0.8891 1.0
C C36 4 0.0372 0.3607 0.5688 1.0
C C37 4 0.0581 0.8114 0.8603 1.0
C C38 4 0.0601 0.4344 0.5316 1.0
C C39 4 0.0620 0.8357 0.4917 1.0
C C40 4 0.0642 0.7632 0.1295 1.0
C C41 4 0.0661 0.6617 0.1540 1.0
C C42 4 0.0976 0.5176 0.2820 1.0
C C43 4 0.1057 0.4825 0.6310 1.0
C C44 4 0.1111 0.5976 0.5684 1.0
C C45 4 0.1147 0.7506 0.2752 1.0
C C46 4 0.1252 0.2632 0.6499 1.0
C C47 4 0.1291 0.9343 0.5527 1.0
C C48 4 0.1379 0.8316 0.6586 1.0
C C49 4 0.1418 0.5835 0.3196 1.0
C C50 4 0.1438 0.6941 0.3164 1.0
C C51 4 0.1447 0.0268 0.5303 1.0
C C52 4 0.1454 0.3751 0.4946 1.0
C C53 4 0.1512 0.9329 0.5967 1.0
C C54 4 0.1576 0.2569 0.4986 1.0
C C55 4 0.1642 0.5678 0.6122 1.0
C C56 4 0.1693 0.4533 0.6739 1.0
C C57 4 0.1702 0.7487 0.3535 1.0
C C58 4 0.1703 0.5350 0.3581 1.0
C C59 4 0.1822 0.1192 0.5530 1.0
C C60 4 0.1829 0.0248 0.6181 1.0
C C61 4 0.1968 0.7009 0.3918 1.0
C C62 4 0.1970 0.5930 0.3938 1.0
C C63 4 0.1975 0.1187 0.5959 1.0
C C64 4 0.2137 0.2978 0.5723 1.0
C C65 4 0.2409 0.2280 0.6122 1.0
N N66 4 0.1759 0.8653 0.3534 1.0
N N67 4 0.2060 0.2220 0.5370 1.0
N N68 4 0.2461 0.3427 0.6735 1.0
O O69 4 0.0427 0.2889 0.2297 1.0
O O70 4 0.0583 0.5554 0.2486 1.0
O O71 4 0.0884 0.8386 0.5352 1.0
O O72 4 0.1063 0.4167 0.2899 1.0
O O73 4 0.1112 0.0402 0.7231 1.0
O O74 4 0.1213 0.8264 0.7565 1.0
O O75 4 0.1284 0.9105 0.3856 1.0
O O76 4 0.1290 0.1981 0.4688 1.0
O O77 4 0.1358 0.8345 0.6142 1.0
O O78 4 0.1768 0.5224 0.5385 1.0
O O79 4 0.2268 0.9101 0.3226 1.0
O O80 4 0.2464 0.7565 0.2508 1.0
]
|
[0.662,0.099,0.844,0.885,0.645,0.889,0.751,0.578,0.947,0.83,0.235,0.89,0.314,0.418,0.145,0.158,0.647,0.987,0.148,0.272,1.0,0.319,0.303,0.132,0.119,0.119,0.118,0.113,0.106,0.097,0.089,0.078,0.071,0.065,0.063,0.062,0.062,0.06,0.057,0.054]
|
COD
|
2016425
|
C23H22N2O2
|
data_[H44C46N4O4]
loop_
_atom_type_symbol
_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 [6.7224]
_cell_length_b [10.3260]
_cell_length_c [14.6940]
_cell_angle_alpha [109.3310]
_cell_angle_beta [100.2330]
_cell_angle_gamma [90.8030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C23(NO)2]
_chemical_formula_sum '[H44 C46 N4 O4]'
_cell_volume [944.2596]
_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 0.0046 0.6239 0.9929 1.0
H H1 2 0.0101 0.4278 0.6565 1.0
H H2 2 0.0335 0.0023 0.8213 1.0
H H3 2 0.1147 0.6214 0.7940 1.0
H H4 2 0.1326 0.2494 0.4197 1.0
H H5 2 0.1500 0.8250 0.2395 1.0
H H6 2 0.1827 0.6840 0.1617 1.0
H H7 2 0.1890 0.9960 0.5630 1.0
H H8 2 0.2361 0.3330 0.1234 1.0
H H9 2 0.2430 0.0371 0.4021 1.0
H H10 2 0.2743 0.9600 0.9376 1.0
H H11 2 0.2771 0.8650 0.6924 1.0
H H12 2 0.3445 0.6385 0.3921 1.0
H H13 2 0.3685 0.6066 0.9170 1.0
H H14 2 0.3718 0.9387 0.1751 1.0
H H15 2 0.3730 0.1259 0.0900 1.0
H H16 2 0.3851 0.6493 0.6747 1.0
H H17 2 0.4108 0.7956 0.1030 1.0
H H18 2 0.4180 0.5245 0.3068 1.0
H H19 2 0.4576 0.4332 0.5855 1.0
H H20 2 0.4806 0.5923 0.0939 1.0
H H21 2 0.4847 0.8770 0.3746 1.0
C C22 2 0.0121 0.8067 0.0994 1.0
C C23 2 0.0509 0.2913 0.9922 1.0
C C24 2 0.0737 0.0704 0.8825 1.0
C C25 2 0.1125 0.4232 0.7067 1.0
C C26 2 0.1135 0.1753 0.6156 1.0
C C27 2 0.1743 0.5391 0.7884 1.0
C C28 2 0.1780 0.7821 0.1740 1.0
C C29 2 0.1950 0.2655 0.0621 1.0
C C30 2 0.2001 0.3006 0.6981 1.0
C C31 2 0.2176 0.0444 0.9520 1.0
C C32 2 0.2530 0.2271 0.3975 1.0
C C33 2 0.2768 0.1430 0.0423 1.0
C C34 2 0.3190 0.1000 0.3866 1.0
C C35 2 0.3264 0.5294 0.8614 1.0
C C36 2 0.3599 0.2910 0.7714 1.0
C C37 2 0.3628 0.3234 0.3760 1.0
C C38 2 0.3829 0.8424 0.1680 1.0
C C39 2 0.3965 0.8416 0.6694 1.0
C C40 2 0.4088 0.5535 0.3750 1.0
C C41 2 0.4178 0.4103 0.8549 1.0
C C42 2 0.4330 0.0781 0.6569 1.0
C C43 2 0.4602 0.7121 0.6587 1.0
C C44 2 0.4953 0.0622 0.3532 1.0
N N45 2 0.2208 0.0658 0.6079 1.0
N N46 2 0.4455 0.1673 0.7596 1.0
O O47 2 0.0521 0.8299 0.4381 1.0
O O48 2 0.2907 0.4496 0.3924 1.0
]
|
[0.234,0.336,0.247,0.291,0.271,0.194,0.316,0.288,0.273,0.227,0.203,0.178,0.354,0.217,0.174,0.482,0.187,0.504,0.43,0.411,1.0,0.438,0.418,0.379,0.373,0.366,0.291,0.288,0.257,0.226,0.203,0.171,0.168,0.163,0.156,0.151,0.146,0.135,0.135,0.133]
|
COD
|
2236541
|
C12H10N2O3S
|
data_[H40C48S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4612]
_cell_length_b [10.8737]
_cell_length_c [14.8465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C12SN2O3]
_chemical_formula_sum '[H40 C48 S4 N8 O12]'
_cell_volume [1204.5092]
_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 0.0079 0.1106 0.7943 1.0
H H1 4 0.0222 0.4676 0.0634 1.0
H H2 4 0.0224 0.0258 0.9352 1.0
H H3 4 0.0555 0.4250 0.2238 1.0
H H4 4 0.0602 0.6542 0.9462 1.0
H H5 4 0.1042 0.8268 0.5666 1.0
H H6 4 0.1131 0.0056 0.6699 1.0
H H7 4 0.2136 0.2341 0.0388 1.0
H H8 4 0.2176 0.0972 0.0719 1.0
H H9 4 0.2360 0.7190 0.8279 1.0
C C10 4 0.0552 0.0321 0.8014 1.0
C C11 4 0.0616 0.5253 0.1052 1.0
C C12 4 0.0617 0.9814 0.8854 1.0
C C13 4 0.0809 0.5002 0.1968 1.0
C C14 4 0.0970 0.7008 0.9954 1.0
C C15 4 0.1066 0.6435 0.0830 1.0
C C16 4 0.1172 0.9695 0.7266 1.0
C C17 4 0.1284 0.8618 0.8958 1.0
C C18 4 0.1414 0.6002 0.2409 1.0
C C19 4 0.1854 0.8520 0.7375 1.0
C C20 4 0.1906 0.7982 0.8213 1.0
C C21 4 0.2302 0.8228 0.5794 1.0
S S22 4 0.1754 0.7268 0.1746 1.0
N N23 4 0.1374 0.8130 0.9836 1.0
N N24 4 0.1792 0.6078 0.3347 1.0
O O25 4 0.1619 0.5157 0.3805 1.0
O O26 4 0.2270 0.7070 0.3645 1.0
O O27 4 0.2439 0.2174 0.1693 1.0
]
|
[0.28,0.193,0.288,0.288,0.322,0.132,0.444,0.273,0.265,0.366,0.435,0.329,0.329,0.311,0.311,0.266,0.425,0.553,0.372,0.566,1.0,0.949,0.682,0.669,0.599,0.442,0.378,0.316,0.297,0.28,0.241,0.216,0.216,0.198,0.191,0.183,0.174,0.158,0.13,0.117]
|
COD
|
2203046
|
C16H18O2
|
data_[H72C64O8]
loop_
_atom_type_symbol
_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 [14.6930]
_cell_length_b [6.0684]
_cell_length_c [21.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.6031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8O]
_chemical_formula_sum '[H72 C64 O8]'
_cell_volume [1361.0926]
_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 0.0319 0.1062 0.7020 1.0
H H1 4 0.0550 0.6218 0.0781 1.0
H H2 4 0.0556 0.6769 0.5318 1.0
H H3 4 0.0693 0.6400 0.6748 1.0
H H4 4 0.0814 0.0794 0.1420 1.0
H H5 4 0.0922 0.6020 0.3275 1.0
H H6 4 0.1522 0.6306 0.0690 1.0
H H7 4 0.2138 0.1162 0.4867 1.0
H H8 4 0.2241 0.1091 0.1199 1.0
H H9 4 0.2326 0.5500 0.2301 1.0
H H10 4 0.2828 0.0730 0.9345 1.0
H H11 4 0.3226 0.5762 0.6527 1.0
H H12 4 0.3389 0.0734 0.2206 1.0
H H13 4 0.3413 0.6059 0.2351 1.0
H H14 4 0.3776 0.5086 0.9008 1.0
H H15 4 0.4034 0.5605 0.0941 1.0
H H16 4 0.4661 0.1193 0.8466 1.0
H H17 4 0.4744 0.2083 0.0413 1.0
C C18 4 0.1071 0.7168 0.0780 1.0
C C19 4 0.1289 0.5394 0.6842 1.0
C C20 4 0.1340 0.6269 0.8977 1.0
C C21 4 0.1547 0.6696 0.3815 1.0
C C22 4 0.2013 0.6629 0.6667 1.0
C C23 4 0.2109 0.0546 0.2744 1.0
C C24 4 0.2270 0.5239 0.9765 1.0
C C25 4 0.2692 0.5647 0.4460 1.0
C C26 4 0.2791 0.0013 0.1648 1.0
C C27 4 0.2851 0.6684 0.2395 1.0
C C28 4 0.3263 0.5627 0.8440 1.0
C C29 4 0.3410 0.6307 0.0408 1.0
C C30 4 0.3627 0.7449 0.8307 1.0
C C31 4 0.3641 0.6615 0.5277 1.0
C C32 4 0.4767 0.6416 0.4041 1.0
C C33 4 0.4817 0.5494 0.5992 1.0
O O34 4 0.0212 0.5197 0.8369 1.0
O O35 4 0.1799 0.2229 0.2887 1.0
]
|
[0.538,0.686,0.352,0.187,0.502,0.507,0.218,0.352,0.682,0.359,0.502,0.398,0.432,0.695,0.752,0.354,0.912,0.263,0.893,0.391,1.0,0.816,0.61,0.498,0.475,0.419,0.398,0.393,0.387,0.291,0.212,0.157,0.133,0.12,0.111,0.095,0.092,0.08,0.079,0.079]
|
COD
|
2240282
|
C14H23BrN6O3Pd
|
data_[H92Pd4C56Br4N24O12]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9340]
_cell_length_b [12.4430]
_cell_length_c [17.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23PdC14Br(N2O)3]
_chemical_formula_sum '[H92 Pd4 C56 Br4 N24 O12]'
_cell_volume [1913.3406]
_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 0.0149 0.7296 0.9940 1.0
H H1 4 0.0195 0.5390 0.7006 1.0
H H2 4 0.0252 0.0045 0.9006 1.0
H H3 4 0.0377 0.2007 0.8421 1.0
H H4 4 0.0478 0.5898 0.8588 1.0
H H5 4 0.1209 0.6299 0.5949 1.0
H H6 4 0.1719 0.6886 0.0781 1.0
H H7 4 0.1730 0.7022 0.6838 1.0
H H8 4 0.1972 0.5429 0.3588 1.0
H H9 4 0.2347 0.0724 0.6908 1.0
Pd Pd10 4 0.2350 0.2219 0.0098 1.0
H H11 4 0.2384 0.5012 0.1179 1.0
H H12 4 0.2438 0.0787 0.8767 1.0
H H13 4 0.2827 0.5483 0.2157 1.0
H H14 4 0.2837 0.7167 0.4471 1.0
H H15 4 0.3036 0.1186 0.2021 1.0
H H16 4 0.3139 0.5273 0.9034 1.0
H H17 4 0.3531 0.0940 0.4314 1.0
H H18 4 0.3923 0.0083 0.5096 1.0
H H19 4 0.3954 0.0194 0.2649 1.0
H H20 4 0.4264 0.6675 0.4602 1.0
H H21 4 0.4416 0.7419 0.5392 1.0
H H22 4 0.4665 0.6280 0.6812 1.0
H H23 4 0.4774 0.1179 0.2573 1.0
C C24 4 0.0519 0.5215 0.8822 1.0
C C25 4 0.0521 0.0506 0.8670 1.0
C C26 4 0.0609 0.5299 0.1223 1.0
C C27 4 0.0749 0.7117 0.0612 1.0
C C28 4 0.0931 0.6902 0.6176 1.0
C C29 4 0.1740 0.0455 0.4277 1.0
C C30 4 0.2040 0.0208 0.8938 1.0
C C31 4 0.2180 0.0010 0.6655 1.0
C C32 4 0.3213 0.0286 0.4445 1.0
C C33 4 0.3692 0.5918 0.5402 1.0
C C34 4 0.3756 0.0240 0.1403 1.0
C C35 4 0.3814 0.6882 0.4924 1.0
C C36 4 0.3892 0.0744 0.2235 1.0
C C37 4 0.4162 0.5778 0.6325 1.0
Br Br38 4 0.4677 0.2019 0.6394 1.0
N N39 4 0.0054 0.6246 0.0774 1.0
N N40 4 0.0453 0.1634 0.8897 1.0
N N41 4 0.0597 0.2170 0.2148 1.0
N N42 4 0.1397 0.1346 0.4542 1.0
N N43 4 0.3034 -0.0000 0.9946 1.0
N N44 4 0.3077 0.0725 0.0562 1.0
O O45 4 0.0327 0.7165 0.2749 1.0
O O46 4 0.0441 0.1861 0.1432 1.0
O O47 4 0.1768 0.2448 0.7755 1.0
]
|
[0.238,0.135,0.319,0.251,0.285,0.451,0.403,0.439,0.14,0.158,0.249,0.298,0.358,0.369,0.509,0.48,0.578,0.36,0.339,0.561,1.0,0.546,0.543,0.538,0.497,0.488,0.456,0.386,0.357,0.341,0.319,0.306,0.297,0.273,0.271,0.26,0.252,0.233,0.225,0.222]
|
COD
|
2215993
|
C26H25N3O5
|
data_[H50C52N6O10]
loop_
_atom_type_symbol
_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 [7.3200]
_cell_length_b [12.6300]
_cell_length_c [13.1060]
_cell_angle_alpha [95.3700]
_cell_angle_beta [101.0600]
_cell_angle_gamma [103.4800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C26N3O5]
_chemical_formula_sum '[H50 C52 N6 O10]'
_cell_volume [1144.1993]
_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 0.0031 0.8038 0.9882 1.0
H H1 2 0.1090 0.1578 0.7440 1.0
H H2 2 0.1208 0.7234 0.6182 1.0
H H3 2 0.1362 0.7531 0.9280 1.0
H H4 2 0.1480 0.4215 0.8041 1.0
H H5 2 0.1651 0.3180 0.6505 1.0
H H6 2 0.1657 0.6816 0.1312 1.0
H H7 2 0.1659 0.4099 0.3333 1.0
H H8 2 0.1961 0.5349 0.3733 1.0
H H9 2 0.2065 0.7166 0.2530 1.0
H H10 2 0.2181 0.8744 0.5414 1.0
H H11 2 0.2419 0.6418 0.6571 1.0
H H12 2 0.2460 0.9498 0.0042 1.0
H H13 2 0.2849 0.5633 0.9377 1.0
H H14 2 0.2880 0.2884 0.2197 1.0
H H15 2 0.2935 0.7101 0.5680 1.0
H H16 2 0.2959 0.4622 0.4444 1.0
H H17 2 0.3291 0.2386 0.8982 1.0
H H18 2 0.3734 0.6984 0.1999 1.0
H H19 2 0.4016 0.1307 0.0246 1.0
H H20 2 0.4019 0.6701 0.9045 1.0
H H21 2 0.4093 0.3652 0.5692 1.0
H H22 2 0.4095 0.0374 0.1800 1.0
H H23 2 0.4895 0.4034 0.0302 1.0
H H24 2 0.4981 0.8082 0.3620 1.0
C C25 2 0.0099 0.7671 0.9211 1.0
C C26 2 0.0464 0.0039 0.7795 1.0
C C27 2 0.0824 0.9432 0.8604 1.0
C C28 2 0.0835 0.0413 0.3235 1.0
C C29 2 0.1374 0.1151 0.7960 1.0
C C30 2 0.1413 0.3383 0.1084 1.0
C C31 2 0.2177 0.9915 0.9513 1.0
C C32 2 0.2473 0.7111 0.6317 1.0
C C33 2 0.2518 0.0642 0.4753 1.0
C C34 2 0.2533 0.4407 0.7734 1.0
C C35 2 0.2561 0.4750 0.3734 1.0
C C36 2 0.2588 0.7242 0.1915 1.0
C C37 2 0.2647 0.3800 0.6803 1.0
C C38 2 0.2688 0.1638 0.8877 1.0
C C39 2 0.3069 0.9286 0.5914 1.0
C C40 2 0.3091 0.0993 0.9634 1.0
C C41 2 0.3476 0.0364 0.5754 1.0
C C42 2 0.4007 0.5960 0.9160 1.0
C C43 2 0.4015 0.9021 0.6841 1.0
C C44 2 0.4082 0.5312 0.8174 1.0
C C45 2 0.4118 0.4068 0.6321 1.0
C C46 2 0.4323 0.5036 0.3245 1.0
C C47 2 0.4325 0.9097 0.2569 1.0
C C48 2 0.4371 0.4428 0.2324 1.0
C C49 2 0.4711 0.0181 0.2417 1.0
C C50 2 0.4766 0.1189 0.6499 1.0
N N51 2 0.1300 0.9844 0.3976 1.0
N N52 2 0.2816 0.1636 0.4531 1.0
N N53 2 0.2857 0.3462 0.1901 1.0
O O54 2 0.0182 0.1649 0.1575 1.0
O O55 2 0.1340 0.4105 0.0536 1.0
O O56 2 0.1682 0.1486 0.3487 1.0
O O57 2 0.3041 0.8365 0.1773 1.0
O O58 2 0.3738 0.7969 0.7085 1.0
]
|
[0.29,0.31,0.247,0.249,0.292,0.207,0.293,0.257,0.162,0.327,0.155,0.505,0.144,0.613,0.313,0.24,0.34,0.12,0.256,0.478,1.0,0.638,0.311,0.227,0.205,0.156,0.143,0.134,0.12,0.119,0.117,0.104,0.103,0.098,0.093,0.083,0.082,0.077,0.073,0.07]
|
COD
|
2229634
|
C56H44Br8Mo2N8O
|
data_[Mo8H144C208Br32N32]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.7950]
_cell_length_b [10.0770]
_cell_length_c [29.9670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MoH18C26(BrN)4]
_chemical_formula_sum '[Mo8 H144 C208 Br32 N32]'
_cell_volume [6157.9345]
_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
[
Mo Mo0 8 0.2160 0.2913 0.9682 1.0
H H1 8 0.0278 0.3558 0.3911 1.0
H H2 8 0.0393 0.3238 0.0153 1.0
H H3 8 0.0403 0.2960 0.6518 1.0
H H4 8 0.0643 0.2190 0.8923 1.0
H H5 8 0.0662 0.4030 0.5291 1.0
H H6 8 0.0977 0.1413 0.3017 1.0
H H7 8 0.1075 0.4853 0.9233 1.0
H H8 8 0.1081 0.1372 0.0357 1.0
H H9 8 0.1260 0.2429 0.7757 1.0
H H10 8 0.1287 0.0979 0.4920 1.0
H H11 8 0.1515 0.1041 0.3824 1.0
H H12 8 0.1581 0.1796 0.1224 1.0
H H13 8 0.1805 0.7228 0.3566 1.0
H H14 8 0.1824 0.0729 0.1963 1.0
H H15 8 0.2004 0.6848 0.8388 1.0
H H16 8 0.2073 0.2589 0.5268 1.0
H H17 8 0.2231 0.5759 0.9119 1.0
H H18 8 0.2417 0.4348 0.5664 1.0
C C19 8 0.0237 0.3189 0.9822 1.0
C C20 8 0.0243 0.3026 0.6187 1.0
C C21 8 0.0387 0.2557 0.9082 1.0
C C22 8 0.0399 0.3670 0.5446 1.0
C C23 8 0.0629 0.3599 0.5945 1.0
C C24 8 0.0634 0.3366 0.4185 1.0
C C25 8 0.0640 0.2623 0.9578 1.0
C C26 8 0.0687 0.2136 0.4392 1.0
C C27 8 0.1062 0.0477 0.7806 1.0
C C28 8 0.1111 0.4330 0.4385 1.0
C C29 8 0.1144 0.0577 0.3126 1.0
C C30 8 0.1237 0.1830 0.4792 1.0
C C31 8 0.1316 0.1730 0.7970 1.0
C C32 8 0.1426 0.8392 0.5260 1.0
C C33 8 0.1481 0.0353 0.3610 1.0
C C34 8 0.1647 0.4103 0.4809 1.0
C C35 8 0.1655 0.1926 0.8457 1.0
C C36 8 0.1711 0.2801 0.5001 1.0
C C37 8 0.1773 0.0879 0.8786 1.0
C C38 8 0.1865 0.8926 0.6302 1.0
C C39 8 0.2008 0.9573 0.6745 1.0
C C40 8 0.2155 0.0615 0.0982 1.0
C C41 8 0.2285 0.3879 0.3464 1.0
C C42 8 0.2423 0.4533 0.3905 1.0
C C43 8 0.2430 0.9324 0.1857 1.0
C C44 8 0.2449 0.4900 0.0494 1.0
Br Br45 8 0.0015 0.0814 0.4133 1.0
Br Br46 8 0.0585 0.0198 0.7138 1.0
Br Br47 8 0.1476 0.4324 0.6315 1.0
Br Br48 8 0.2369 0.3437 0.2542 1.0
N N49 8 0.1305 0.2241 0.9844 1.0
N N50 8 0.2050 0.1310 0.0538 1.0
N N51 8 0.2089 0.4833 0.0022 1.0
N N52 8 0.2149 0.1089 0.9277 1.0
]
|
[0.726,0.649,0.462,0.208,0.449,0.328,0.386,0.518,0.624,0.215,0.662,0.701,0.397,0.193,0.443,0.625,0.221,0.442,0.703,0.601,1.0,0.51,0.467,0.385,0.342,0.32,0.23,0.21,0.209,0.202,0.187,0.176,0.158,0.153,0.153,0.146,0.14,0.135,0.134,0.127]
|
COD
|
2014565
|
C32H28Ag2F2N2O4
|
data_[Ag2H28C32N2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7030]
_cell_length_b [10.3130]
_cell_length_c [12.8050]
_cell_angle_alpha [86.9780]
_cell_angle_beta [84.4520]
_cell_angle_gamma [77.1150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH14C16NO2F]
_chemical_formula_sum '[Ag2 H28 C32 N2 O4 F2]'
_cell_volume [730.3465]
_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
[
Ag Ag0 2 0.2486 0.0883 0.4930 1.0
H H1 2 0.0031 0.1616 0.7472 1.0
H H2 2 0.0128 0.3738 0.2589 1.0
H H3 2 0.0275 0.3902 0.5710 1.0
H H4 2 0.0382 0.2980 0.8813 1.0
H H5 2 0.1186 0.9326 0.7457 1.0
H H6 2 0.1226 0.9381 0.9271 1.0
H H7 2 0.2130 0.5024 0.4356 1.0
H H8 2 0.2391 0.5734 0.6078 1.0
H H9 2 0.2550 0.6860 0.5213 1.0
H H10 2 0.2777 0.5347 0.0654 1.0
H H11 2 0.3246 0.3654 0.7268 1.0
H H12 2 0.3781 0.5078 0.8525 1.0
H H13 2 0.4534 0.8163 0.6495 1.0
H H14 2 0.4675 0.8514 0.0062 1.0
C C15 2 0.0707 0.5497 0.4766 1.0
C C16 2 0.1053 0.6881 0.1508 1.0
C C17 2 0.1178 0.3067 0.2933 1.0
C C18 2 0.1267 0.7708 0.2306 1.0
C C19 2 0.1502 0.6318 0.5563 1.0
C C20 2 0.2560 0.8913 0.7785 1.0
C C21 2 0.2610 0.8967 0.8869 1.0
C C22 2 0.2920 0.5879 0.1198 1.0
C C23 2 0.3325 0.2340 0.2336 1.0
C C24 2 0.3380 0.2247 0.1263 1.0
C C25 2 0.3424 0.7515 0.2765 1.0
C C26 2 0.3782 0.8431 0.3593 1.0
C C27 2 0.4581 0.8236 0.7213 1.0
C C28 2 0.4620 0.8432 0.9346 1.0
C C29 2 0.4713 0.3516 0.7562 1.0
C C30 2 0.4980 0.5646 0.1666 1.0
N N31 2 0.0662 0.2825 0.3915 1.0
O O32 2 0.1940 0.9243 0.3982 1.0
O O33 2 0.4124 0.1708 0.6162 1.0
F F34 2 0.1384 0.2872 0.0790 1.0
]
|
[0.252,0.294,0.254,0.24,0.425,0.347,0.326,0.462,0.336,0.374,0.412,0.374,0.476,0.232,0.123,0.641,0.306,0.449,0.399,0.446,1.0,0.808,0.741,0.736,0.626,0.586,0.564,0.464,0.399,0.377,0.376,0.355,0.338,0.327,0.325,0.322,0.32,0.283,0.281,0.276]
|
COD
|
2226976
|
C10H7Br5O2
|
data_[H28C40Br20O8]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [4.6136]
_cell_length_b [22.5480]
_cell_length_c [13.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H7C10Br5O2]
_chemical_formula_sum '[H28 C40 Br20 O8]'
_cell_volume [1372.4361]
_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 0.0200 0.1790 0.8046 1.0
H H1 4 0.1938 0.1497 0.9679 1.0
H H2 4 0.3118 0.9418 0.0660 1.0
H H3 4 0.3614 0.0953 0.9176 1.0
H H4 4 0.4116 0.3868 0.3316 1.0
H H5 4 0.4583 0.8380 0.3939 1.0
H H6 4 0.4647 0.1213 0.5510 1.0
C C7 4 0.0193 0.1659 0.3000 1.0
C C8 4 0.0844 0.1377 0.8175 1.0
C C9 4 0.1017 0.1260 0.6398 1.0
C C10 4 0.1196 0.1080 0.4523 1.0
C C11 4 0.1548 0.1596 0.3941 1.0
C C12 4 0.2750 0.8991 0.0534 1.0
C C13 4 0.2928 0.1360 0.9071 1.0
C C14 4 0.2983 0.4304 0.8187 1.0
C C15 4 0.3429 0.3795 0.7616 1.0
C C16 4 0.4373 0.4364 0.9137 1.0
Br Br17 4 0.0621 0.4926 0.7696 1.0
Br Br18 4 0.0765 0.2358 0.2246 1.0
Br Br19 4 0.1629 0.3715 0.6338 1.0
Br Br20 4 0.3700 0.4956 0.4944 1.0
Br Br21 4 0.3858 0.2213 0.4497 1.0
O O22 4 0.2331 0.8853 0.2294 1.0
O O23 4 0.3795 0.3461 0.1300 1.0
]
|
[0.736,0.344,0.408,0.468,0.467,0.468,0.317,0.385,0.649,0.743,0.539,0.657,0.699,0.431,0.802,0.485,0.809,0.513,0.987,0.529,1.0,0.889,0.881,0.876,0.866,0.838,0.576,0.558,0.555,0.55,0.535,0.514,0.444,0.44,0.438,0.434,0.385,0.338,0.332,0.327]
|
COD
|
2108460
|
C9H9NO3
|
data_[H36C36N4O12]
loop_
_atom_type_symbol
_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 [8.6793]
_cell_length_b [9.0674]
_cell_length_c [10.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C9NO3]
_chemical_formula_sum '[H36 C36 N4 O12]'
_cell_volume [834.8750]
_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 0.0010 0.0420 0.2534 1.0
H H1 4 0.0116 0.0750 0.6619 1.0
H H2 4 0.0320 0.0590 0.4286 1.0
H H3 4 0.0410 0.5510 0.4705 1.0
H H4 4 0.1290 0.3752 0.4638 1.0
H H5 4 0.1370 0.3870 0.7200 1.0
H H6 4 0.2200 0.8360 0.8657 1.0
H H7 4 0.2334 0.8180 0.3356 1.0
H H8 4 0.2470 0.1670 0.0680 1.0
C C9 4 0.0306 0.4404 0.4298 1.0
C C10 4 0.0325 0.4762 0.0196 1.0
C C11 4 0.0440 0.4850 0.8887 1.0
C C12 4 0.0925 0.3403 0.2240 1.0
C C13 4 0.1042 0.3604 0.0847 1.0
C C14 4 0.1169 0.8707 0.0215 1.0
C C15 4 0.1280 0.3793 0.8222 1.0
C C16 4 0.1898 0.2556 0.0175 1.0
C C17 4 0.2011 0.2647 0.8867 1.0
N N18 4 0.0371 0.4507 0.2939 1.0
O O19 4 0.1220 0.8812 0.8967 1.0
O O20 4 0.1343 0.2210 0.2735 1.0
O O21 4 0.2147 0.8133 0.0862 1.0
]
|
[0.654,0.945,0.393,0.446,0.576,0.597,0.877,0.877,0.922,0.525,0.348,0.634,0.78,0.639,0.788,0.639,0.788,0.369,0.966,0.519,1.0,0.811,0.757,0.748,0.726,0.706,0.688,0.682,0.61,0.603,0.577,0.548,0.542,0.537,0.536,0.536,0.524,0.519,0.512,0.506]
|
COD
|
2220816
|
C20H18N4
|
data_[H18C20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5270]
_cell_length_b [10.1170]
_cell_length_c [10.4560]
_cell_angle_alpha [61.0860]
_cell_angle_beta [88.5430]
_cell_angle_gamma [82.2420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H18 C20 N4]'
_cell_volume [414.9118]
_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 0.0484 0.3210 0.7748 1.0
H H1 2 0.0687 0.2215 0.3503 1.0
H H2 2 0.1281 0.4543 0.7986 1.0
H H3 2 0.1727 0.8860 0.2519 1.0
H H4 2 0.2052 0.9785 0.9278 1.0
H H5 2 0.2705 0.2866 0.5733 1.0
H H6 2 0.3071 0.9890 0.3937 1.0
H H7 2 0.3968 0.3873 0.9862 1.0
H H8 2 0.4935 0.6150 0.6438 1.0
C C9 2 0.0143 0.1815 0.2923 1.0
C C10 2 0.0786 0.9805 0.2363 1.0
C C11 2 0.1433 0.9385 0.8710 1.0
C C12 2 0.1584 0.0414 0.3198 1.0
C C13 2 0.2103 0.3733 0.7780 1.0
C C14 2 0.2735 0.7966 0.8936 1.0
C C15 2 0.3559 0.4397 0.6328 1.0
C C16 2 0.3629 0.3729 0.5443 1.0
C C17 2 0.4953 0.5679 0.5862 1.0
C C18 2 0.4970 0.2993 0.9892 1.0
N N19 2 0.1985 0.7363 0.8123 1.0
N N20 2 0.4321 0.2661 0.8931 1.0
]
|
[0.302,0.196,0.346,0.275,0.233,0.293,0.261,0.237,0.25,0.316,0.582,0.19,0.562,0.338,0.307,0.241,0.471,0.189,0.381,0.295,1.0,0.727,0.482,0.41,0.4,0.354,0.25,0.228,0.196,0.188,0.183,0.177,0.176,0.171,0.171,0.163,0.145,0.142,0.135,0.124]
|
COD
|
1558860
|
C18H22CaO12
|
data_[Ca2H44C36O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3477]
_cell_length_b [26.6084]
_cell_length_c [8.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH22(C3O2)6]
_chemical_formula_sum '[Ca2 H44 C36 O24]'
_cell_volume [1054.3686]
_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
[
Ca Ca0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0690 0.5599 0.0280 1.0
H H2 4 0.0810 0.5750 0.8710 1.0
H H3 4 0.2064 0.7437 0.3876 1.0
H H4 4 0.2408 0.2020 0.6246 1.0
H H5 4 0.2664 0.0632 0.0335 1.0
H H6 4 0.3670 0.0019 0.7970 1.0
H H7 4 0.3829 0.1488 0.0636 1.0
H H8 4 0.3872 0.2417 0.3656 1.0
H H9 4 0.4422 0.1247 0.2582 1.0
H H10 4 0.4470 0.5387 0.6550 1.0
H H11 4 0.4938 0.1297 0.6311 1.0
C C12 4 0.0063 0.0620 0.1687 1.0
C C13 4 0.1148 0.6779 0.4802 1.0
C C14 4 0.1372 0.0877 0.0516 1.0
C C15 4 0.2047 0.6439 0.6219 1.0
C C16 4 0.2671 0.7205 0.4849 1.0
C C17 4 0.2970 0.1340 0.1413 1.0
C C18 4 0.4045 0.1957 0.7255 1.0
C C19 4 0.4456 0.6527 0.7711 1.0
C C20 4 0.4920 0.2293 0.8682 1.0
O O21 4 0.0626 0.6002 0.6224 1.0
O O22 4 0.1175 0.1699 0.1702 1.0
O O23 4 0.1601 0.0544 0.3323 1.0
O O24 4 0.1723 0.5622 0.9723 1.0
O O25 4 0.2365 0.5495 0.4018 1.0
O O26 4 0.4344 0.0249 0.7562 1.0
]
|
[0.406,0.956,0.64,0.264,0.525,0.787,0.222,0.938,0.817,0.644,0.608,0.39,0.267,0.376,0.791,0.994,0.173,0.874,0.374,0.546,1.0,0.954,0.764,0.737,0.718,0.698,0.638,0.562,0.558,0.549,0.499,0.488,0.432,0.408,0.404,0.396,0.336,0.326,0.298,0.286]
|
COD
|
2016145
|
C19H24N2O2
|
data_[H192C152N16O16]
loop_
_atom_type_symbol
_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 [29.0670]
_cell_length_b [11.2560]
_cell_length_c [10.1480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C19(NO)2]
_chemical_formula_sum '[H192 C152 N16 O16]'
_cell_volume [3298.3331]
_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 0.0014 0.7407 0.2720 1.0
H H1 4 0.0046 0.7178 0.5261 1.0
H H2 4 0.0182 0.0164 0.3431 1.0
H H3 4 0.0273 0.6561 0.0362 1.0
H H4 4 0.0290 0.0524 0.2010 1.0
H H5 4 0.0349 0.0630 0.8210 1.0
H H6 4 0.0400 0.2149 0.3367 1.0
H H7 4 0.0531 0.5670 0.3700 1.0
H H8 4 0.0627 0.6409 0.6742 1.0
H H9 4 0.0843 0.7008 0.5571 1.0
H H10 4 0.0893 0.7105 0.3190 1.0
H H11 4 0.1075 0.2263 0.0901 1.0
H H12 4 0.1081 0.5740 0.9831 1.0
H H13 4 0.1112 0.1736 0.8704 1.0
H H14 4 0.1303 0.7400 0.7480 1.0
H H15 4 0.1425 0.1096 0.2583 1.0
H H16 4 0.1468 0.6657 0.0362 1.0
H H17 4 0.1598 0.0693 0.4917 1.0
H H18 4 0.1838 0.5581 0.7125 1.0
H H19 4 0.1989 0.5237 0.0386 1.0
H H20 4 0.2106 0.6881 0.5091 1.0
H H21 4 0.2146 0.1502 0.8205 1.0
H H22 4 0.2204 0.1809 0.6727 1.0
H H23 4 0.2410 0.0625 0.7358 1.0
H H24 4 0.2623 0.0793 0.0769 1.0
H H25 4 0.2804 0.6993 0.8224 1.0
H H26 4 0.2841 0.2026 0.0482 1.0
H H27 4 0.2866 0.1554 0.1942 1.0
H H28 4 0.3001 0.5982 0.0666 1.0
H H29 4 0.3083 0.0148 0.9050 1.0
H H30 4 0.3411 0.0563 0.6751 1.0
H H31 4 0.3495 0.1061 0.9051 1.0
H H32 4 0.3576 0.6348 0.4309 1.0
H H33 4 0.3714 0.7480 0.1460 1.0
H H34 4 0.3836 0.1860 0.5635 1.0
H H35 4 0.3888 0.1584 0.3389 1.0
H H36 4 0.3983 0.5447 0.4183 1.0
H H37 4 0.4097 0.7079 0.7510 1.0
H H38 4 0.4192 0.7225 0.9882 1.0
H H39 4 0.4395 0.6545 0.1159 1.0
H H40 4 0.4464 0.5670 0.8440 1.0
H H41 4 0.4580 0.2051 0.8051 1.0
H H42 4 0.4650 0.0640 0.3250 1.0
H H43 4 0.4705 0.0530 0.6633 1.0
H H44 4 0.4759 0.6331 0.5243 1.0
H H45 4 0.4796 0.0060 0.8089 1.0
H H46 4 0.4988 0.7417 0.0173 1.0
H H47 4 0.4995 0.7378 0.7694 1.0
C C48 4 0.0073 0.0636 0.2659 1.0
C C49 4 0.0083 0.1934 0.3062 1.0
C C50 4 0.0218 0.7270 0.0864 1.0
C C51 4 0.0399 0.5158 0.2925 1.0
C C52 4 0.0686 0.7169 0.6344 1.0
C C53 4 0.0733 0.5043 0.1890 1.0
C C54 4 0.1020 0.7142 0.2333 1.0
C C55 4 0.1147 0.5895 0.1891 1.0
C C56 4 0.1232 0.1578 0.0700 1.0
C C57 4 0.1250 0.1260 0.9387 1.0
C C58 4 0.1331 0.5894 0.0529 1.0
C C59 4 0.1446 0.0882 0.1707 1.0
C C60 4 0.1476 0.0229 0.9104 1.0
C C61 4 0.1568 0.5308 0.2797 1.0
C C62 4 0.1689 0.5123 0.6443 1.0
C C63 4 0.1693 0.0084 0.5569 1.0
C C64 4 0.1703 0.5424 0.5139 1.0
C C65 4 0.1933 0.6283 0.3278 1.0
C C66 4 0.2158 0.1179 0.7335 1.0
C C67 4 0.2873 0.1330 0.1032 1.0
C C68 4 0.3068 0.6235 0.6733 1.0
C C69 4 0.3181 0.5477 0.0213 1.0
C C70 4 0.3218 0.5626 0.8884 1.0
C C71 4 0.3375 0.0402 0.9525 1.0
C C72 4 0.3424 0.0455 0.5847 1.0
C C73 4 0.3443 0.5247 0.6762 1.0
C C74 4 0.3491 0.0105 0.3204 1.0
C C75 4 0.3684 0.1228 0.5185 1.0
C C76 4 0.3717 0.1061 0.3848 1.0
C C77 4 0.3721 0.5621 0.4662 1.0
C C78 4 0.3880 0.5756 0.6160 1.0
C C79 4 0.3997 0.7038 0.6571 1.0
C C80 4 0.4288 0.0086 0.1566 1.0
C C81 4 0.4340 0.7330 0.0781 1.0
C C82 4 0.4610 0.5123 0.7829 1.0
C C83 4 0.4810 0.7082 0.5705 1.0
C C84 4 0.4900 0.1849 0.7963 1.0
C C85 4 0.4914 0.0584 0.7448 1.0
N N86 4 0.1727 0.0572 0.6903 1.0
N N87 4 0.1955 0.6344 0.4617 1.0
N N88 4 0.2982 0.6438 0.7994 1.0
N N89 4 0.3314 0.0748 0.0882 1.0
O O90 4 0.0664 0.0718 0.6046 1.0
O O91 4 0.2158 0.6881 0.2586 1.0
O O92 4 0.2879 0.6734 0.5741 1.0
O O93 4 0.4362 0.0924 0.0870 1.0
]
|
[0.213,0.606,0.175,0.125,0.641,0.22,0.635,0.632,0.295,0.435,0.395,0.898,0.41,0.478,0.272,0.394,0.406,0.278,0.971,0.218,1.0,0.918,0.745,0.686,0.502,0.502,0.484,0.45,0.434,0.392,0.347,0.334,0.314,0.28,0.22,0.209,0.208,0.202,0.199,0.164]
|
COD
|
2236640
|
C26H52CoKN2O6
|
data_[K8Co8H416C208N16O48]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [25.8360]
_cell_length_b [10.4820]
_cell_length_c [22.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KCoH52C26(NO3)2]
_chemical_formula_sum '[K8 Co8 H416 C208 N16 O48]'
_cell_volume [6105.2072]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1176 0.3981 0.6727 1.0
Co Co1 8 0.1289 0.0256 0.4558 1.0
H H2 8 0.0000 0.4584 0.5593 0.559
H H3 8 0.0006 0.4315 0.9251 0.441
H H4 8 0.0019 0.2645 0.1440 1.0
H H5 8 0.0046 0.3745 0.3075 1.0
H H6 8 0.0098 0.2223 0.7817 0.559
H H7 8 0.0124 0.1698 0.8759 0.441
H H8 8 0.0279 0.0626 0.6998 0.441
H H9 8 0.0293 0.3337 0.0433 1.0
H H10 8 0.0298 0.0210 0.7026 0.559
H H11 8 0.0301 0.4313 0.8190 0.559
H H12 8 0.0310 0.1559 0.8410 0.559
H H13 8 0.0332 0.4478 0.8053 0.441
H H14 8 0.0359 0.0530 0.4181 1.0
H H15 8 0.0382 0.4438 0.4081 0.559
H H16 8 0.0386 0.4619 0.3997 0.441
H H17 8 0.0413 0.2297 0.6016 0.441
H H18 8 0.0512 0.0590 0.5242 1.0
H H19 8 0.0517 0.2097 0.2253 1.0
H H20 8 0.0531 0.0723 0.6411 0.559
H H21 8 0.0553 0.3487 0.8529 0.441
H H22 8 0.0566 0.3526 0.8721 0.559
H H23 8 0.0602 0.0327 0.6407 0.441
H H24 8 0.0722 0.4697 0.5202 1.0
H H25 8 0.0742 0.2250 0.4690 1.0
H H26 8 0.0769 0.0740 0.3623 1.0
H H27 8 0.0779 0.0830 0.0389 1.0
H H28 8 0.0789 0.2926 0.0810 1.0
H H29 8 0.0809 0.1840 0.9458 1.0
H H30 8 0.0905 0.2433 0.1720 1.0
H H31 8 0.1005 0.4073 0.9930 1.0
H H32 8 0.1107 0.0111 0.2444 0.559
H H33 8 0.1111 0.2556 0.2978 1.0
H H34 8 0.1137 0.0137 0.2335 0.441
H H35 8 0.1139 0.2500 0.4136 1.0
H H36 8 0.1197 0.1700 0.8862 1.0
H H37 8 0.1207 0.4669 0.3345 1.0
H H38 8 0.1315 0.1560 0.5526 1.0
H H39 8 0.1379 0.0318 0.6836 0.559
H H40 8 0.1480 0.0199 0.6763 0.441
H H41 8 0.1519 0.1627 0.7931 0.559
H H42 8 0.1533 0.1790 0.0106 1.0
H H43 8 0.1543 0.2846 0.2485 1.0
H H44 8 0.1564 0.3695 0.5111 1.0
H H45 8 0.1566 0.0130 0.5645 1.0
H H46 8 0.1574 0.1329 0.7907 0.441
H H47 8 0.1672 0.3324 0.8298 1.0
H H48 8 0.1698 0.1150 0.3607 1.0
H H49 8 0.1738 0.3883 0.3395 1.0
H H50 8 0.1820 0.4981 0.9908 1.0
H H51 8 0.1918 0.0586 0.7692 0.559
H H52 8 0.1926 0.1670 0.9523 1.0
H H53 8 0.1974 0.0240 0.8784 1.0
H H54 8 0.2000 0.0464 0.7586 0.441
H H55 8 0.2002 0.2010 0.4511 1.0
H H56 8 0.2116 0.1140 0.6556 1.0
H H57 8 0.2174 0.4185 0.8423 1.0
H H58 8 0.2265 0.2555 0.1074 1.0
H H59 8 0.2267 0.0620 0.4666 1.0
H H60 8 0.2317 0.1517 0.1594 1.0
H H61 8 0.2357 0.4973 0.5762 1.0
H H62 8 0.2389 0.3634 0.1969 1.0
H H63 8 0.2451 0.2324 0.7969 1.0
H H64 8 0.2459 0.3758 0.5345 1.0
H H65 8 0.2461 0.1527 0.2514 1.0
C C66 8 0.0001 0.1945 0.8222 0.559
C C67 8 0.0084 0.4842 0.8898 0.441
C C68 8 0.0087 0.4973 0.9020 0.559
C C69 8 0.0202 0.3346 0.1646 1.0
C C70 8 0.0216 0.2025 0.6372 0.441
C C71 8 0.0240 0.3960 0.8405 0.441
C C72 8 0.0242 0.3941 0.8588 0.559
C C73 8 0.0421 0.0979 0.6814 0.559
C C74 8 0.0505 0.1008 0.6690 0.441
C C75 8 0.0581 0.3666 0.0679 1.0
C C76 8 0.0645 0.2794 0.1995 1.0
C C77 8 0.0690 0.0863 0.4042 1.0
C C78 8 0.0839 0.0080 0.5290 1.0
C C79 8 0.0914 0.4516 0.0303 1.0
C C80 8 0.0917 0.1890 0.4338 1.0
C C81 8 0.1140 0.1574 0.9306 1.0
C C82 8 0.1244 0.0629 0.7221 0.559
C C83 8 0.1265 0.3233 0.2728 1.0
C C84 8 0.1309 0.0658 0.5444 1.0
C C85 8 0.1317 0.0561 0.7124 0.441
C C86 8 0.1487 0.4259 0.3113 1.0
C C87 8 0.1568 0.1543 0.9685 1.0
C C88 8 0.1672 0.1257 0.7567 0.559
C C89 8 0.1727 0.4491 0.5256 1.0
C C90 8 0.1729 0.1114 0.7518 0.441
C C91 8 0.1825 0.0552 0.3916 1.0
C C92 8 0.1953 0.3818 0.8107 1.0
C C93 8 0.2003 0.1068 0.4453 1.0
C C94 8 0.2201 0.4181 0.5604 1.0
C C95 8 0.2271 0.2955 0.7716 1.0
C C96 8 0.2307 0.1790 0.6787 1.0
C C97 8 0.2495 0.2816 0.6370 1.0
N N98 8 0.0363 0.4304 0.1205 1.0
N N99 8 0.1969 0.2267 0.7265 1.0
O O100 8 0.0147 0.3071 0.6759 0.441
O O101 8 0.0167 0.3030 0.6437 0.559
O O102 8 0.0846 0.1533 0.7125 0.559
O O103 8 0.0877 0.3761 0.2349 1.0
O O104 8 0.0959 0.1504 0.6961 0.441
O O105 8 0.1372 0.4832 0.0623 1.0
O O106 8 0.1738 0.4816 0.7754 1.0
O O107 8 0.2061 0.3354 0.6080 1.0
]
|
[0.411,0.39,0.246,0.116,0.38,0.323,0.307,0.087,0.486,0.208,0.144,0.649,0.494,0.999,0.8,0.385,0.708,0.481,0.388,0.242,1.0,0.993,0.89,0.866,0.707,0.545,0.518,0.495,0.438,0.412,0.393,0.362,0.346,0.317,0.301,0.291,0.283,0.276,0.255,0.253]
|
COD
|
2109019
|
C34H54O4
|
data_[H216C136O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.3043]
_cell_length_b [16.1852]
_cell_length_c [17.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H27C17O2]
_chemical_formula_sum '[H216 C136 O16]'
_cell_volume [2939.7809]
_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 0.0270 0.4827 0.6072 1.0
H H1 4 0.0371 0.8613 0.9238 1.0
H H2 4 0.0404 0.8427 0.2067 1.0
H H3 4 0.0415 0.5209 0.8800 1.0
H H4 4 0.0426 0.4677 0.4329 1.0
H H5 4 0.0429 0.7540 0.1666 1.0
H H6 4 0.0490 0.5086 0.7900 1.0
H H7 4 0.0567 0.5537 0.5465 1.0
H H8 4 0.0593 0.8851 0.0110 1.0
H H9 4 0.0656 0.7904 0.9849 1.0
H H10 4 0.0660 0.4309 0.8453 1.0
H H11 4 0.0697 0.8356 0.1178 1.0
H H12 4 0.0797 0.8738 0.3731 1.0
H H13 4 0.0804 0.3099 0.2115 1.0
H H14 4 0.0854 0.1684 0.8333 1.0
H H15 4 0.0914 0.2661 0.8464 1.0
H H16 4 0.0954 0.7490 0.7682 1.0
H H17 4 0.0983 0.8622 0.7283 1.0
H H18 4 0.0996 0.2047 0.9173 1.0
H H19 4 0.1030 0.3646 0.6630 1.0
H H20 4 0.1042 0.4861 0.0239 1.0
H H21 4 0.1114 0.8768 0.5824 1.0
H H22 4 0.1126 0.5611 0.6309 1.0
H H23 4 0.1171 0.4379 0.3114 1.0
H H24 4 0.1176 0.7386 0.8576 1.0
H H25 4 0.1212 0.6593 0.8034 1.0
H H26 4 0.1246 0.0863 0.3698 1.0
H H27 4 0.1336 0.2424 0.5914 1.0
H H28 4 0.1347 0.0520 0.0945 1.0
H H29 4 0.1357 0.9403 0.7792 1.0
H H30 4 0.1394 0.5935 0.1153 1.0
H H31 4 0.1459 0.0699 0.2437 1.0
H H32 4 0.1536 0.9641 0.5478 1.0
H H33 4 0.1565 0.4273 0.0902 1.0
H H34 4 0.1614 0.0805 0.7183 1.0
H H35 4 0.1709 0.1308 0.0440 1.0
H H36 4 0.1754 0.5175 0.4209 1.0
H H37 4 0.1766 0.5494 0.2302 1.0
H H38 4 0.1768 0.0862 0.6281 1.0
H H39 4 0.1850 0.7602 0.6520 1.0
H H40 4 0.1926 0.7350 0.4599 1.0
H H41 4 0.1938 0.2691 0.1018 1.0
H H42 4 0.2003 0.8890 0.4285 1.0
H H43 4 0.2050 0.7777 0.3025 1.0
H H44 4 0.2093 0.9160 0.3413 1.0
H H45 4 0.2121 0.9565 0.1780 1.0
H H46 4 0.2139 0.6694 0.3931 1.0
H H47 4 0.2146 0.5972 0.9797 1.0
H H48 4 0.2160 0.4201 0.0066 1.0
H H49 4 0.2169 0.3567 0.2082 1.0
H H50 4 0.2260 0.7264 0.0655 1.0
H H51 4 0.2316 0.3178 0.6907 1.0
H H52 4 0.2417 0.5843 0.8424 1.0
H H53 4 0.2471 0.7233 0.9381 1.0
C C54 4 0.0095 0.1658 0.1591 1.0
C C55 4 0.0200 0.8123 0.1601 1.0
C C56 4 0.0209 0.4836 0.8379 1.0
C C57 4 0.0229 0.8437 0.9764 1.0
C C58 4 0.0917 0.5227 0.5896 1.0
C C59 4 0.1084 0.1925 0.4373 1.0
C C60 4 0.1237 0.2125 0.8640 1.0
C C61 4 0.1241 0.3349 0.5088 1.0
C C62 4 0.1258 0.9685 0.6645 1.0
C C63 4 0.1267 0.3198 0.3570 1.0
C C64 4 0.1371 0.1444 0.3680 1.0
C C65 4 0.1375 0.4616 0.4260 1.0
C C66 4 0.1426 0.7181 0.8073 1.0
C C67 4 0.1562 0.9109 0.7314 1.0
C C68 4 0.1562 0.2818 0.4371 1.0
C C69 4 0.1579 0.1591 0.1595 1.0
C C70 4 0.1645 0.4118 0.3540 1.0
C C71 4 0.1672 0.9258 0.5908 1.0
C C72 4 0.1722 0.7226 0.4062 1.0
C C73 4 0.1746 0.8748 0.3766 1.0
C C74 4 0.1755 0.3020 0.2152 1.0
C C75 4 0.1797 0.1773 0.3026 1.0
C C76 4 0.1809 0.4583 0.0445 1.0
C C77 4 0.1852 0.2920 0.5786 1.0
C C78 4 0.1908 0.1016 0.0920 1.0
C C79 4 0.1919 0.3481 0.6479 1.0
C C80 4 0.1941 0.0523 0.6730 1.0
C C81 4 0.1956 0.4187 0.4956 1.0
C C82 4 0.2016 0.1197 0.2353 1.0
C C83 4 0.2085 0.2698 0.2959 1.0
C C84 4 0.2153 0.4768 0.5651 1.0
C C85 4 0.2193 0.2449 0.1512 1.0
C C86 4 0.2282 0.7900 0.3564 1.0
C C87 4 0.2283 0.5751 0.1305 1.0
O O88 4 0.0321 0.7145 0.3976 1.0
O O89 4 0.0510 0.1595 0.4899 1.0
O O90 4 0.0627 0.6298 0.2985 1.0
O O91 4 0.2159 0.5235 0.1959 1.0
]
|
[0.191,0.199,0.224,0.164,0.164,0.191,0.191,0.201,0.438,0.418,0.266,0.521,0.266,0.31,0.471,0.392,0.471,0.592,0.321,0.134,1.0,0.951,0.83,0.652,0.64,0.602,0.595,0.53,0.483,0.435,0.394,0.385,0.383,0.381,0.366,0.365,0.362,0.356,0.352,0.323]
|
COD
|
2230872
|
C15H20O4
|
data_[H80C60O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4210]
_cell_length_b [13.5040]
_cell_length_c [15.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C15O4]
_chemical_formula_sum '[H80 C60 O16]'
_cell_volume [1354.3107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0015 0.8295 0.4309 1.0
H H1 4 0.0024 0.2507 0.2862 1.0
H H2 4 0.0277 0.2980 0.7958 1.0
H H3 4 0.0522 0.5557 0.0882 1.0
H H4 4 0.0524 0.6178 0.3674 1.0
H H5 4 0.0570 0.8348 0.5285 1.0
H H6 4 0.0599 0.5403 0.4978 1.0
H H7 4 0.0665 0.1697 0.6553 1.0
H H8 4 0.0753 0.9972 0.8320 1.0
H H9 4 0.1063 0.8394 0.7837 1.0
H H10 4 0.1162 0.2334 0.3769 1.0
H H11 4 0.1390 0.6474 0.5221 1.0
H H12 4 0.1476 0.5845 0.9443 1.0
H H13 4 0.1599 0.9647 0.2378 1.0
H H14 4 0.1764 0.9016 0.4627 1.0
H H15 4 0.2162 0.5730 0.6797 1.0
H H16 4 0.2181 0.4815 0.3319 1.0
H H17 4 0.2284 0.9874 0.5967 1.0
H H18 4 0.2381 0.8666 0.2805 1.0
H H19 4 0.2413 0.3228 0.8866 1.0
C C20 4 0.0094 0.2617 0.3450 1.0
C C21 4 0.0186 0.8508 0.7373 1.0
C C22 4 0.0356 0.0262 0.7769 1.0
C C23 4 0.0403 0.4422 0.7815 1.0
C C24 4 0.0444 0.8724 0.4766 1.0
C C25 4 0.0736 0.5222 0.9338 1.0
C C26 4 0.1172 0.4538 0.0111 1.0
C C27 4 0.1244 0.8359 0.0233 1.0
C C28 4 0.1315 0.8171 0.1172 1.0
C C29 4 0.1518 0.0478 0.5822 1.0
C C30 4 0.1689 0.5888 0.4884 1.0
C C31 4 0.1819 0.4706 0.8549 1.0
C C32 4 0.1881 0.1260 0.6526 1.0
C C33 4 0.1886 0.6141 0.3941 1.0
C C34 4 0.2238 0.0809 0.7410 1.0
O O35 4 0.0193 0.7976 0.9692 1.0
O O36 4 0.1222 0.5980 0.7079 1.0
O O37 4 0.1301 0.5076 0.0901 1.0
O O38 4 0.2403 0.0909 0.5042 1.0
]
|
[0.221,0.146,0.276,0.253,0.244,0.332,0.166,0.268,0.493,0.145,0.306,0.436,0.39,0.181,0.126,0.435,0.516,0.317,0.228,0.354,1.0,0.947,0.491,0.483,0.453,0.451,0.36,0.353,0.3,0.294,0.275,0.273,0.263,0.259,0.255,0.236,0.235,0.204,0.199,0.193]
|
COD
|
2005533
|
C10H16O3
|
data_[H32C20O6]
loop_
_atom_type_symbol
_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 [6.1240]
_cell_length_b [8.4070]
_cell_length_c [10.2770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C10O3]
_chemical_formula_sum '[H32 C20 O6]'
_cell_volume [529.1059]
_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 0.0140 0.5450 0.2650 1
H H1 2 0.1010 0.6130 0.3910 1
H H2 2 0.1160 0.5760 0.9490 1
H H3 2 0.1830 0.6680 0.2630 1
H H4 2 0.1880 0.6040 0.7320 1
H H5 2 0.2070 0.2920 0.8570 1
H H6 2 0.2100 0.3090 0.2160 1
H H7 2 0.2240 0.1510 0.2840 1
H H8 2 0.2780 0.1610 0.1210 1
H H9 2 0.2970 0.8030 0.5860 1
H H10 2 0.3520 0.1740 0.7680 1
H H11 2 0.3790 0.5850 0.9820 1
H H12 2 0.4400 0.9160 0.1930 1
H H13 2 0.4690 0.4180 0.6540 1
H H14 2 0.4700 0.3800 0.4180 1
H H15 2 0.4970 0.2020 0.4570 1
C C16 2 0.0620 0.6331 0.3082 1
C C17 2 0.0906 0.2709 0.6721 1
C C18 2 0.2633 0.7919 0.9311 1
C C19 2 0.2666 0.6127 0.9206 1
C C20 2 0.2735 0.2860 0.7685 1
C C21 2 0.2941 0.2116 0.2125 1
C C22 2 0.3244 0.5859 0.7787 1
C C23 2 0.4268 0.4252 0.7472 1
C C24 2 0.4457 0.7891 0.6094 1
C C25 2 0.4674 0.7307 0.7476 1
O O26 2 0.0684 0.3623 0.5836 1
O O27 2 0.1770 0.8737 0.0119 1
O O28 2 0.3746 0.8556 0.8322 1
]
|
[0.221,0.221,0.338,0.235,0.235,0.187,0.277,0.277,0.192,0.251,0.225,0.225,0.332,0.187,0.391,0.391,0.353,0.353,0.346,0.346,1.0,0.998,0.95,0.854,0.85,0.752,0.681,0.68,0.61,0.583,0.534,0.532,0.528,0.432,0.426,0.426,0.414,0.414,0.39,0.39]
|
COD
|
2221457
|
C11H14O4
|
data_[H56C44O16]
loop_
_atom_type_symbol
_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 [9.6509]
_cell_length_b [5.3998]
_cell_length_c [22.2647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11O4]
_chemical_formula_sum '[H56 C44 O16]'
_cell_volume [1052.7448]
_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 0.0244 0.5318 0.6058 1.0
H H1 4 0.0690 0.0927 0.7358 1.0
H H2 4 0.1680 0.1752 0.6091 1.0
H H3 4 0.1699 0.1344 0.0539 1.0
H H4 4 0.1699 0.6758 0.8442 1.0
H H5 4 0.1776 0.0179 0.2913 1.0
H H6 4 0.1852 0.6572 0.0343 1.0
H H7 4 0.2117 0.0296 0.4844 1.0
H H8 4 0.3163 0.5014 0.8631 1.0
H H9 4 0.3359 0.0420 0.7813 1.0
H H10 4 0.3581 0.0260 0.9617 1.0
H H11 4 0.4081 0.0140 0.6232 1.0
H H12 4 0.4194 0.2134 0.5721 1.0
H H13 4 0.4478 0.7438 0.7401 1.0
C C14 4 0.0225 0.6832 0.1668 1.0
C C15 4 0.0874 0.6360 0.6410 1.0
C C16 4 0.1136 0.5299 0.2188 1.0
C C17 4 0.2052 0.5111 0.8384 1.0
C C18 4 0.2348 0.2245 0.0949 1.0
C C19 4 0.2463 0.6121 0.6681 1.0
C C20 4 0.2643 0.5679 0.0255 1.0
C C21 4 0.2728 0.5607 0.2456 1.0
C C22 4 0.3399 0.7372 0.2212 1.0
C C23 4 0.3479 0.1099 0.5827 1.0
C C24 4 0.3673 0.7448 0.5143 1.0
O O25 4 0.1342 0.1739 0.3627 1.0
O O26 4 0.2900 0.5803 0.4680 1.0
O O27 4 0.3227 0.0531 0.1459 1.0
O O28 4 0.4937 0.2431 0.9556 1.0
]
|
[0.288,0.234,0.257,0.382,0.324,0.364,0.592,0.781,0.234,0.396,0.498,0.437,0.372,0.306,0.592,0.963,0.896,0.583,0.383,0.41,1.0,0.745,0.481,0.394,0.291,0.212,0.209,0.201,0.175,0.16,0.134,0.115,0.103,0.088,0.088,0.087,0.087,0.085,0.082,0.082]
|
COD
|
2242292
|
C14H22N2O2Si2
|
data_[Si4H44C28N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0770]
_cell_length_b [11.2234]
_cell_length_c [11.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH11C7NO]
_chemical_formula_sum '[Si4 H44 C28 N4 O4]'
_cell_volume [847.8091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0376 0.5134 0.2573 1.0
H H1 4 0.0382 0.1438 0.1202 1.0
H H2 4 0.0752 0.6556 0.1244 1.0
H H3 4 0.1022 0.0675 0.4805 1.0
H H4 4 0.1249 0.5502 0.4874 1.0
H H5 4 0.1409 0.1700 0.4070 1.0
H H6 4 0.1920 0.6589 0.4387 1.0
H H7 4 0.2385 0.1259 0.7392 1.0
H H8 4 0.3061 0.1228 0.8969 1.0
H H9 4 0.3783 0.0223 0.8417 1.0
H H10 4 0.3858 0.6672 0.0613 1.0
H H11 4 0.3996 0.0407 0.2648 1.0
C C12 4 0.0422 0.1137 0.3948 1.0
C C13 4 0.0848 0.6023 0.4091 1.0
C C14 4 0.2678 0.0751 0.8158 1.0
C C15 4 0.3556 0.5851 0.8830 1.0
C C16 4 0.4283 0.6912 0.8456 1.0
C C17 4 0.4323 0.5995 0.0370 1.0
C C18 4 0.4403 0.0245 0.3597 1.0
N N19 4 0.4867 0.7277 0.3193 1.0
O O20 4 0.1391 0.5918 0.7901 1.0
]
|
[0.151,0.359,0.304,0.273,0.292,0.211,0.175,0.314,0.464,0.432,0.435,0.503,0.649,0.273,0.625,0.592,0.372,0.384,0.465,0.539,1.0,0.728,0.647,0.573,0.546,0.537,0.426,0.361,0.352,0.34,0.335,0.314,0.314,0.299,0.26,0.246,0.238,0.223,0.216,0.213]
|
COD
|
2230494
|
C18H12N2O4S
|
data_[H48C72S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4877]
_cell_length_b [11.7612]
_cell_length_c [17.3744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C18S(NO2)2]
_chemical_formula_sum '[H48 C72 S4 N8 O16]'
_cell_volume [1530.0617]
_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 0.0017 0.2161 0.8872 1.0
H H1 4 0.0060 0.0053 0.7015 1.0
H H2 4 0.0811 0.5086 0.9381 1.0
H H3 4 0.1201 0.2067 0.1707 1.0
H H4 4 0.1305 0.6483 0.7251 1.0
H H5 4 0.1421 0.0780 0.0694 1.0
H H6 4 0.2768 0.1445 0.9289 1.0
H H7 4 0.2867 0.1286 0.3958 1.0
H H8 4 0.3229 0.1123 0.6079 1.0
H H9 4 0.3489 0.2244 0.2627 1.0
H H10 4 0.3950 0.5375 0.5569 1.0
H H11 4 0.4692 0.7495 0.4315 1.0
C C12 4 0.0187 0.6181 0.7092 1.0
C C13 4 0.0606 0.1591 0.8580 1.0
C C14 4 0.0618 0.0343 0.7465 1.0
C C15 4 0.2015 0.5288 0.9277 1.0
C C16 4 0.2236 0.1604 0.1667 1.0
C C17 4 0.2241 0.1176 0.8825 1.0
C C18 4 0.2274 0.5052 0.2709 1.0
C C19 4 0.2363 0.0834 0.1059 1.0
C C20 4 0.2595 0.6397 0.9366 1.0
C C21 4 0.3098 0.0356 0.8380 1.0
C C22 4 0.3227 0.0519 0.4032 1.0
C C23 4 0.3580 0.1714 0.2216 1.0
C C24 4 0.3856 0.0147 0.0984 1.0
C C25 4 0.4341 0.6736 0.9241 1.0
C C26 4 0.4442 0.0923 0.5994 1.0
C C27 4 0.4784 0.5235 0.3471 1.0
C C28 4 0.4942 0.6014 0.2864 1.0
C C29 4 0.4985 0.0193 0.3896 1.0
S S30 4 0.3485 0.6207 0.1457 1.0
N N31 4 0.1278 0.7259 0.9612 1.0
N N32 4 0.3369 0.5937 0.2392 1.0
O O33 4 0.0266 0.1942 0.5281 1.0
O O34 4 0.1764 0.5970 0.1141 1.0
O O35 4 0.1791 0.6761 0.4694 1.0
O O36 4 0.4249 0.7308 0.1373 1.0
]
|
[0.263,0.22,0.273,0.333,0.353,0.227,0.416,0.369,0.492,0.242,0.297,0.432,0.548,0.287,0.489,0.166,0.326,0.231,0.383,0.36,1.0,0.838,0.575,0.494,0.491,0.35,0.262,0.253,0.24,0.237,0.214,0.199,0.199,0.161,0.16,0.156,0.154,0.146,0.144,0.14]
|
COD
|
2207547
|
C18H19BiI4N4
|
data_[Bi4H76C72I16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
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 [C2/c]
_cell_length_a [19.9000]
_cell_length_b [16.8090]
_cell_length_c [7.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BiH19C18(IN)4]
_chemical_formula_sum '[Bi4 H76 C72 I16 N16]'
_cell_volume [2460.1505]
_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
[
Bi Bi0 4 0.0000 0.0751 0.7500 1.0
H H1 8 0.0180 0.3956 0.3154 0.5
H H2 8 0.0560 0.4421 0.8700 1.0
H H3 8 0.0712 0.2749 0.4404 1.0
H H4 8 0.1488 0.3632 0.0253 1.0
H H5 8 0.1784 0.2310 0.6835 1.0
H H6 8 0.2052 0.2723 0.3311 1.0
H H7 8 0.2125 0.1850 0.4063 1.0
H H8 8 0.2225 0.2985 0.8043 1.0
H H9 8 0.2386 0.0541 0.2488 1.0
H H10 8 0.2494 0.4182 0.2127 1.0
C C11 8 0.0905 0.3255 0.4656 1.0
C C12 8 0.0966 0.4646 0.9443 1.0
C C13 8 0.1041 0.4541 0.4653 1.0
C C14 8 0.1520 0.4182 0.0380 1.0
C C15 8 0.1648 0.4212 0.5830 1.0
C C16 8 0.2031 0.2805 0.6801 1.0
C C17 8 0.2131 0.4515 0.1520 1.0
C C18 8 0.2207 0.4681 0.6761 1.0
C C19 8 0.2376 0.2344 0.4054 1.0
I I20 8 0.0882 0.1946 0.9803 1.0
I I21 8 0.0945 0.0656 0.4938 1.0
N N22 8 0.0586 0.3918 0.3925 1.0
N N23 8 0.1536 0.3400 0.5797 1.0
]
|
[0.605,0.365,0.42,0.522,0.65,0.848,0.571,0.59,0.314,0.553,0.374,0.156,0.544,0.675,0.376,0.77,0.774,0.989,0.464,0.243,1.0,0.567,0.511,0.491,0.43,0.423,0.401,0.304,0.301,0.287,0.256,0.235,0.232,0.225,0.225,0.218,0.217,0.19,0.18,0.175]
|
COD
|
2222252
|
C10H8ClN
|
data_[H32C40N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.7961]
_cell_length_b [5.0660]
_cell_length_c [13.1181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H8C10NCl]
_chemical_formula_sum '[H32 C40 N4 Cl4]'
_cell_volume [850.3814]
_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 0.0266 0.7299 0.0377 1.0
H H1 4 0.0285 0.8208 0.2134 1.0
H H2 4 0.0300 0.6137 0.4387 1.0
H H3 4 0.1123 0.8513 0.4418 1.0
H H4 4 0.1127 0.6971 0.6345 1.0
H H5 4 0.1260 0.6181 0.3606 1.0
H H6 4 0.1427 0.1293 0.2793 1.0
H H7 4 0.2154 0.4675 0.7497 1.0
C C8 4 0.0726 0.8606 0.0639 1.0
C C9 4 0.0743 0.9136 0.1691 1.0
C C10 4 0.1037 0.6615 0.4301 1.0
C C11 4 0.1370 0.9967 0.9988 1.0
C C12 4 0.1411 0.0969 0.2080 1.0
C C13 4 0.1604 0.5667 0.6111 1.0
C C14 4 0.1690 0.5106 0.5053 1.0
C C15 4 0.2067 0.1930 0.0355 1.0
C C16 4 0.2081 0.2386 0.1424 1.0
C C17 4 0.2208 0.4323 0.6787 1.0
N N18 4 0.2320 0.3289 0.4682 1.0
Cl Cl19 4 0.1308 0.9331 0.8693 1.0
]
|
[0.409,0.409,0.609,0.393,0.832,0.837,0.465,0.15,0.465,0.556,0.458,0.556,0.458,0.457,0.457,0.851,0.302,0.683,0.683,0.302,1.0,0.982,0.718,0.449,0.437,0.332,0.298,0.295,0.293,0.292,0.29,0.279,0.267,0.226,0.222,0.215,0.204,0.202,0.197,0.197]
|
COD
|
2208871
|
C20H10N4O2
|
data_[H40C80N16O8]
loop_
_atom_type_symbol
_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 [22.0230]
_cell_length_b [9.5700]
_cell_length_c [8.3390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H5C10N2O]
_chemical_formula_sum '[H40 C80 N16 O8]'
_cell_volume [1668.6424]
_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 0.0625 0.1819 0.4386 1.0
H H1 8 0.0810 0.3928 0.5364 1.0
H H2 8 0.0961 0.4591 0.9780 1.0
H H3 8 0.2185 0.2633 0.3032 1.0
H H4 8 0.2370 0.0292 0.2861 1.0
C C5 8 0.0245 0.4441 0.3056 1.0
C C6 8 0.0663 0.0907 0.9349 1.0
C C7 8 0.0854 0.4454 0.4412 1.0
C C8 8 0.0977 0.1512 0.4092 1.0
C C9 8 0.1086 0.0100 0.3974 1.0
C C10 8 0.1397 0.2463 0.3767 1.0
C C11 8 0.1613 0.0379 0.8524 1.0
C C12 8 0.1722 0.1846 0.8420 1.0
C C13 8 0.1912 0.1989 0.3283 1.0
C C14 8 0.2022 0.0592 0.3172 1.0
N N15 8 0.0332 0.1711 0.9646 1.0
N N16 8 0.1813 0.3013 0.8318 1.0
O O17 8 0.1363 0.3864 0.3898 1.0
]
|
[0.752,0.509,0.75,0.545,0.335,0.381,0.318,0.605,0.638,0.624,0.551,0.917,0.893,0.432,0.871,0.409,0.794,0.187,0.523,0.8,1.0,0.942,0.612,0.555,0.549,0.381,0.372,0.356,0.353,0.34,0.294,0.281,0.276,0.246,0.24,0.238,0.231,0.23,0.222,0.218]
|
COD
|
2019829
|
C17H18N2O2S2
|
data_[H72C68S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6432]
_cell_length_b [10.7960]
_cell_length_c [16.1673]
_cell_angle_alpha [90.8990]
_cell_angle_beta [97.2030]
_cell_angle_gamma [91.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C17S2(NO)2]
_chemical_formula_sum '[H72 C68 S8 N8 O8]'
_cell_volume [1669.2110]
_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 0.0006 0.0703 0.6330 1.0
H H1 2 0.0106 0.3923 0.9334 1.0
H H2 2 0.0173 0.1922 0.2457 1.0
H H3 2 0.0245 0.6476 0.9296 1.0
H H4 2 0.0275 0.9768 0.0825 1.0
H H5 2 0.0297 0.1869 0.6942 1.0
H H6 2 0.0307 0.3132 0.4569 1.0
H H7 2 0.0336 0.1188 0.1071 1.0
H H8 2 0.0521 0.9747 0.8448 1.0
H H9 2 0.0547 0.6349 0.2162 1.0
H H10 2 0.1185 0.1706 0.6193 1.0
H H11 2 0.1454 0.5639 0.5513 1.0
H H12 2 0.1533 0.9669 0.5598 1.0
H H13 2 0.1788 0.7304 0.2451 1.0
H H14 2 0.2192 0.1755 0.4814 1.0
H H15 2 0.2282 0.1134 0.0041 1.0
H H16 2 0.2312 0.7428 0.9017 1.0
H H17 2 0.2530 0.1561 0.8641 1.0
H H18 2 0.2699 0.2720 0.1055 1.0
H H19 2 0.2919 0.8124 0.5145 1.0
H H20 2 0.3156 0.2836 0.7604 1.0
H H21 2 0.3287 0.4444 0.4495 1.0
H H22 2 0.3441 0.4640 0.0684 1.0
H H23 2 0.3600 0.0204 0.4383 1.0
H H24 2 0.3643 0.7666 0.1501 1.0
H H25 2 0.3749 0.5074 0.9304 1.0
H H26 2 0.3961 0.8159 0.3835 1.0
H H27 2 0.4042 0.8028 0.0128 1.0
H H28 2 0.4329 0.3892 0.7905 1.0
H H29 2 0.4332 0.0473 0.1561 1.0
H H30 2 0.4800 0.9831 0.9202 1.0
H H31 2 0.4801 0.8448 0.8807 1.0
H H32 2 0.4816 0.6724 0.5376 1.0
H H33 2 0.4847 0.0849 0.6297 1.0
H H34 2 0.4887 0.7994 0.3096 1.0
H H35 2 0.4958 0.7869 0.7466 1.0
C C36 2 0.0186 0.2964 0.3989 1.0
C C37 2 0.0303 0.0348 0.1269 1.0
C C38 2 0.0707 0.1278 0.6598 1.0
C C39 2 0.0724 0.6469 0.0558 1.0
C C40 2 0.0854 0.1579 0.2847 1.0
C C41 2 0.0948 0.6705 0.9742 1.0
C C42 2 0.1045 0.2004 0.3681 1.0
C C43 2 0.1514 0.6573 0.2111 1.0
C C44 2 0.1663 0.0639 0.2593 1.0
C C45 2 0.1731 0.6825 0.1221 1.0
C C46 2 0.2058 0.1472 0.4249 1.0
C C47 2 0.2178 0.7279 0.9578 1.0
C C48 2 0.2225 0.9326 0.5988 1.0
C C49 2 0.2284 0.4797 0.6507 1.0
C C50 2 0.2425 0.9717 0.6811 1.0
C C51 2 0.2547 0.5313 0.3536 1.0
C C52 2 0.2570 0.1932 0.9886 1.0
C C53 2 0.2715 0.0121 0.3172 1.0
C C54 2 0.2730 0.2175 0.9061 1.0
C C55 2 0.2823 0.2862 0.0494 1.0
C C56 2 0.2897 0.0538 0.3993 1.0
C C57 2 0.2963 0.7418 0.1051 1.0
C C58 2 0.3052 0.8395 0.5710 1.0
C C59 2 0.3181 0.3344 0.8843 1.0
C C60 2 0.3190 0.7636 0.0235 1.0
C C61 2 0.3267 0.4029 0.0279 1.0
C C62 2 0.3372 0.3594 0.7944 1.0
C C63 2 0.3454 0.4268 0.9458 1.0
C C64 2 0.3478 0.9170 0.7375 1.0
C C65 2 0.4071 0.7844 0.6262 1.0
C C66 2 0.4277 0.8241 0.7102 1.0
C C67 2 0.4452 0.8587 0.3424 1.0
C C68 2 0.4839 0.9334 0.8699 1.0
C C69 2 0.4937 0.6892 0.5948 1.0
S S70 2 0.1540 0.6254 0.4026 1.0
S S71 2 0.2181 0.4817 0.7580 1.0
S S72 2 0.2641 0.5293 0.2462 1.0
S S73 2 0.3260 0.3833 0.6008 1.0
N N74 2 0.0707 0.6440 0.6498 1.0
N N75 2 0.1480 0.5620 0.6086 1.0
N N76 2 0.3379 0.4511 0.3966 1.0
N N77 2 0.4167 0.3696 0.3564 1.0
O O78 2 0.1541 0.0106 0.1819 1.0
O O79 2 0.1715 0.0633 0.7152 1.0
O O80 2 0.3458 0.9211 0.2852 1.0
O O81 2 0.3618 0.9660 0.8161 1.0
]
|
[0.279,0.294,0.293,0.206,0.437,0.319,0.222,0.302,0.273,0.524,0.519,0.584,0.586,0.228,0.36,0.574,0.218,0.311,0.354,0.603,1.0,0.836,0.562,0.335,0.27,0.26,0.257,0.226,0.21,0.205,0.184,0.172,0.171,0.168,0.164,0.155,0.15,0.146,0.14,0.124]
|
COD
|
2214354
|
C19H16N4NiOS
|
data_[Ni4H64C76S4N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.7294]
_cell_length_b [12.9240]
_cell_length_c [23.6830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NiH16C19SN4O]
_chemical_formula_sum '[Ni4 H64 C76 S4 N16 O4]'
_cell_volume [1745.1602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.3086 0.3292 0.6371 1.0
Ni Ni1 2 0.4242 0.0775 0.2579 1.0
H H2 2 0.0254 0.1862 0.5168 1.0
H H3 2 0.0405 0.2198 0.2202 1.0
H H4 2 0.0531 0.0532 0.0933 1.0
H H5 2 0.0548 0.0034 0.9220 1.0
H H6 2 0.0917 0.1845 0.0298 1.0
H H7 2 0.1008 0.3971 0.7349 1.0
H H8 2 0.1531 0.4777 0.3038 1.0
H H9 2 0.2463 0.3820 0.0916 1.0
H H10 2 0.2778 0.3783 0.9366 1.0
H H11 2 0.2856 0.2744 0.3826 1.0
H H12 2 0.3217 0.2513 0.8694 1.0
H H13 2 0.3329 0.1274 0.4387 1.0
H H14 2 0.3936 0.0026 0.0229 1.0
H H15 2 0.4196 0.3898 0.4567 1.0
H H16 2 0.4408 0.1366 0.9616 1.0
H H17 2 0.4480 0.4639 0.0115 1.0
H H18 2 0.4754 0.3689 0.3053 1.0
H H19 2 0.5721 0.2747 0.0925 1.0
H H20 2 0.6287 0.4315 0.8670 1.0
H H21 2 0.6289 0.1492 0.1602 1.0
H H22 2 0.6693 0.3035 0.8014 1.0
H H23 2 0.6883 0.2624 0.4687 1.0
H H24 2 0.6953 0.4691 0.6770 1.0
H H25 2 0.7103 0.0723 0.8750 1.0
H H26 2 0.7476 0.3965 0.2407 1.0
H H27 2 0.7530 0.4484 0.0832 1.0
H H28 2 0.7825 0.2272 0.9628 1.0
H H29 2 0.8250 0.0660 0.6330 1.0
H H30 2 0.9040 0.1850 0.7596 1.0
H H31 2 0.9299 0.4715 0.9342 1.0
H H32 2 0.9800 0.3527 0.1571 1.0
H H33 2 0.9801 0.2962 0.3169 1.0
C C34 2 0.0002 0.2640 0.8284 1.0
C C35 2 0.0409 0.0568 0.4004 1.0
C C36 2 0.0501 0.2410 0.5421 1.0
C C37 2 0.1127 0.3113 0.1568 1.0
C C38 2 0.1518 0.2326 0.1951 1.0
C C39 2 0.1552 0.3640 0.9090 1.0
C C40 2 0.1760 0.2214 0.3771 1.0
C C41 2 0.1808 0.2872 0.8688 1.0
C C42 2 0.1818 0.1111 0.7833 1.0
C C43 2 0.2076 0.1339 0.4108 1.0
C C44 2 0.2330 0.4391 0.7362 1.0
C C45 2 0.2619 0.4855 0.2774 1.0
C C46 2 0.2700 0.3288 0.1180 1.0
C C47 2 0.4544 0.4221 0.2788 1.0
C C48 2 0.4640 0.2659 0.1189 1.0
C C49 2 0.4957 0.1905 0.1593 1.0
C C50 2 0.5341 0.0390 0.0250 1.0
C C51 2 0.5430 0.3963 0.4851 1.0
C C52 2 0.5462 0.1413 0.6101 1.0
C C53 2 0.5579 0.4834 0.5179 1.0
C C54 2 0.5649 0.1191 0.9881 1.0
C C55 2 0.5814 0.4822 0.7015 1.0
C C56 2 0.6158 0.4386 0.2404 1.0
C C57 2 0.6850 0.0158 0.8509 1.0
C C58 2 0.7014 0.3196 0.4926 1.0
C C59 2 0.7199 0.0134 0.0662 1.0
C C60 2 0.7403 0.4920 0.5611 1.0
C C61 2 0.7675 0.1739 0.9886 1.0
C C62 2 0.7694 0.3955 0.8679 1.0
C C63 2 0.7938 0.3186 0.8283 1.0
C C64 2 0.8281 0.1555 0.3244 1.0
C C65 2 0.8511 0.0665 0.3582 1.0
C C66 2 0.8878 0.3246 0.5364 1.0
C C67 2 0.9057 0.4123 0.5718 1.0
C C68 2 0.9279 0.0694 0.0667 1.0
C C69 2 0.9473 0.4192 0.9080 1.0
C C70 2 0.9513 0.1482 0.0287 1.0
C C71 2 0.9950 0.2342 0.3368 1.0
S S72 2 0.1296 0.0193 0.7296 1.0
S S73 2 0.6011 0.2309 0.6644 1.0
N N74 2 0.0183 0.1876 0.7862 1.0
N N75 2 0.2299 0.2349 0.5799 1.0
N N76 2 0.3432 0.1733 0.1978 1.0
N N77 2 0.3641 0.1071 0.8204 1.0
N N78 2 0.3675 0.1466 0.5722 1.0
N N79 2 0.3873 0.4238 0.6981 1.0
N N80 2 0.5015 0.0198 0.8139 1.0
N N81 2 0.7084 0.0632 0.6073 1.0
O O82 2 0.0683 0.4217 0.6143 1.0
O O83 2 0.6638 0.1694 0.2816 1.0
]
|
[0.255,0.255,0.275,0.275,0.199,0.199,0.291,0.291,0.229,0.295,0.295,0.229,0.536,0.536,0.27,0.24,0.24,0.27,0.226,0.226,1.0,0.991,0.829,0.828,0.642,0.639,0.555,0.547,0.361,0.357,0.357,0.355,0.353,0.348,0.321,0.319,0.311,0.309,0.294,0.289]
|
COD
|
2234867
|
C33H29N9NiO3S2
|
data_[Ni2H58C66.0S4N18O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.2491]
_cell_length_b [12.3170]
_cell_length_c [13.1142]
_cell_angle_alpha [104.8540]
_cell_angle_beta [112.9430]
_cell_angle_gamma [102.7980]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH29C33S2(N3O)3]
_chemical_formula_sum '[Ni2 H58 C66.0 S4 N18 O6]'
_cell_volume [1642.3113]
_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 0.2155 0.8031 0.5857 1.0
H H1 2 0.0001 0.8782 0.1483 0.514
H H2 2 0.0098 0.2391 0.8192 0.514
H H3 2 0.0329 0.2394 0.7948 0.486
H H4 2 0.0535 0.7815 0.0979 0.514
H H5 2 0.0540 0.8423 0.1681 0.486
H H6 2 0.0570 0.1219 0.8139 0.486
H H7 2 0.0620 0.3730 0.3700 1.0
H H8 2 0.0729 0.1904 0.3403 1.0
H H9 2 0.0950 0.5029 0.9793 1.0
H H10 2 0.0990 0.8380 0.8930 1.0
H H11 2 0.1270 0.0860 0.5900 1.0
H H12 2 0.1500 0.5356 0.1790 1.0
H H13 2 0.1857 0.3317 0.1624 0.486
H H14 2 0.1961 0.0703 0.3617 1.0
H H15 2 0.1963 0.6516 0.9324 1.0
H H16 2 0.2068 0.3052 0.1495 0.514
H H17 2 0.2108 0.0172 0.1171 1.0
H H18 2 0.2254 0.5378 0.7614 1.0
H H19 2 0.2360 0.3803 0.9417 0.486
H H20 2 0.2400 0.3768 0.9442 0.514
H H21 2 0.2681 0.2559 0.9436 0.514
H H22 2 0.2821 0.2716 0.9596 0.486
H H23 2 0.3099 0.3822 0.0736 0.486
H H24 2 0.3109 0.7135 0.3325 1.0
H H25 2 0.3142 0.3625 0.0680 0.514
H H26 2 0.3559 0.8301 0.0835 1.0
H H27 2 0.3761 0.2145 0.7565 1.0
H H28 2 0.3879 0.1951 0.2488 1.0
H H29 2 0.3924 0.4888 0.5355 1.0
H H30 2 0.4174 0.1584 0.4682 1.0
H H31 2 0.4392 0.5726 0.8883 1.0
H H32 2 0.4420 0.9080 0.3880 1.0
H H33 2 0.4647 0.7275 0.8073 1.0
H H34 2 0.4864 0.8250 0.9968 1.0
H H35 2 0.4869 0.6340 0.4459 1.0
H H36 2 0.4872 0.5860 0.1151 1.0
C C37 2 0.0132 0.2077 0.8815 0.514
C C38 2 0.0140 0.1700 0.5434 1.0
C C39 2 0.0318 0.1892 0.8418 0.486
C C40 2 0.0409 0.2991 0.5972 1.0
C C41 2 0.1231 0.2783 0.0834 1.0
C C42 2 0.1532 0.5342 0.4599 1.0
C C43 2 0.1592 0.5760 0.0413 1.0
C C44 2 0.1629 0.2271 0.3844 1.0
C C45 2 0.1737 0.3550 0.6856 1.0
C C46 2 0.1907 0.8532 0.7974 1.0
C C47 2 0.1926 0.5953 0.1598 1.0
C C48 2 0.2198 0.3525 0.4359 1.0
C C49 2 0.2200 0.6641 0.0138 1.0
C C50 2 0.2205 0.2602 0.6851 1.0
C C51 2 0.2362 0.1555 0.3969 1.0
C C52 2 0.2471 0.3200 0.9847 0.514
C C53 2 0.2489 0.3307 0.9899 0.486
C C54 2 0.2551 0.4728 0.7608 1.0
C C55 2 0.2613 0.9903 0.9839 1.0
C C56 2 0.2721 0.0482 0.0946 1.0
C C57 2 0.2880 0.7011 0.2512 1.0
C C58 2 0.3062 0.9515 0.8283 1.0
C C59 2 0.3149 0.7703 0.1036 1.0
C C60 2 0.3458 0.2793 0.7579 1.0
C C61 2 0.3500 0.0361 0.9484 1.0
C C62 2 0.3501 0.7894 0.2227 1.0
C C63 2 0.3513 0.4037 0.4995 1.0
C C64 2 0.3670 0.2073 0.4599 1.0
C C65 2 0.3768 0.1538 0.1715 1.0
C C66 2 0.3821 0.4929 0.8355 1.0
C C67 2 0.4230 0.3301 0.5105 1.0
C C68 2 0.4260 0.3977 0.8335 1.0
C C69 2 0.4530 0.1425 0.0260 1.0
C C70 2 0.4544 0.0217 0.6682 1.0
C C71 2 0.4651 0.2000 0.1381 1.0
S S72 2 0.2926 0.6437 0.5726 1.0
S S73 2 0.3498 0.9134 0.5266 1.0
N N74 2 0.0425 0.5526 0.4030 1.0
N N75 2 0.0573 0.6679 0.4452 1.0
N N76 2 0.1211 0.1500 0.6004 1.0
N N77 2 0.1305 0.2693 0.9820 1.0
N N78 2 0.1363 0.4165 0.4149 1.0
N N79 2 0.1672 0.8809 0.8915 1.0
N N80 2 0.3387 0.9440 0.7441 1.0
N N81 2 0.4414 0.0327 0.7663 1.0
N N82 2 0.4446 0.8952 0.3213 1.0
O O83 2 0.0141 0.2001 0.0528 0.486
O O84 2 0.0437 0.2644 0.1188 0.514
O O85 2 0.0909 0.9054 0.5411 1.0
O O86 2 0.1295 0.7634 0.7012 1.0
]
|
[0.276,0.307,0.233,0.246,0.513,0.378,0.227,0.168,0.155,0.395,0.187,0.315,0.207,0.562,0.496,0.176,0.501,0.245,0.443,0.461,1.0,0.782,0.639,0.528,0.415,0.341,0.28,0.278,0.247,0.236,0.208,0.203,0.199,0.197,0.193,0.193,0.193,0.181,0.175,0.168]
|
COD
|
2217411
|
C32H28Bi2N6O18
|
data_[Bi4H56C64N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8111]
_cell_length_b [12.1660]
_cell_length_c [14.0402]
_cell_angle_alpha [96.0940]
_cell_angle_beta [93.1690]
_cell_angle_gamma [113.8480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiH14C16(NO3)3]
_chemical_formula_sum '[Bi4 H56 C64 N12 O36]'
_cell_volume [1669.6460]
_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
[
Bi Bi0 2 0.1843 0.6435 0.8219 1.0
Bi Bi1 2 0.1879 0.6229 0.3072 1.0
H H2 2 0.0078 0.9152 0.6423 1.0
H H3 2 0.0135 0.4062 0.9789 1.0
H H4 2 0.0142 0.3042 0.5417 1.0
H H5 2 0.0170 0.1534 0.0632 1.0
H H6 2 0.0173 0.1065 0.6159 1.0
H H7 2 0.0177 0.9688 0.1287 1.0
H H8 2 0.0826 0.4211 0.0666 1.0
H H9 2 0.0931 0.9124 0.5529 1.0
H H10 2 0.1132 0.2061 0.9811 1.0
H H11 2 0.1146 0.9083 0.0878 1.0
H H12 2 0.1177 0.4049 0.5031 1.0
H H13 2 0.1350 0.1969 0.4971 1.0
H H14 2 0.1692 0.1143 0.6286 1.0
H H15 2 0.1704 0.0994 0.4636 1.0
H H16 2 0.1853 0.0590 0.9829 1.0
H H17 2 0.2156 0.1111 0.0761 1.0
H H18 2 0.2392 0.2184 0.8268 1.0
H H19 2 0.2627 0.2105 0.3175 1.0
H H20 2 0.3693 0.8251 0.5093 1.0
H H21 2 0.3702 0.0858 0.7166 1.0
H H22 2 0.3786 0.0838 0.2414 1.0
H H23 2 0.3967 0.4835 0.5896 1.0
H H24 2 0.4016 0.8513 0.0209 1.0
H H25 2 0.4041 0.4819 0.1062 1.0
H H26 2 0.4301 0.0325 0.5652 1.0
H H27 2 0.4521 0.0509 0.0918 1.0
H H28 2 0.4743 0.3045 0.8771 1.0
H H29 2 0.4899 0.3021 0.3841 1.0
C C30 2 0.0256 0.9407 0.5779 1.0
C C31 2 0.0560 0.1308 0.0061 1.0
C C32 2 0.0569 0.9505 0.0703 1.0
C C33 2 0.0753 0.3310 0.7976 1.0
C C34 2 0.0819 0.0776 0.5865 1.0
C C35 2 0.0944 0.3157 0.2662 1.0
C C36 2 0.2236 0.6285 0.5981 1.0
C C37 2 0.2269 0.3804 0.8212 1.0
C C38 2 0.2402 0.9155 0.3569 1.0
C C39 2 0.2423 0.3687 0.3098 1.0
C C40 2 0.2530 0.9378 0.8490 1.0
C C41 2 0.2686 0.6421 0.0956 1.0
C C42 2 0.2778 0.7640 0.6278 1.0
C C43 2 0.2863 0.9129 0.7482 1.0
C C44 2 0.2899 0.3040 0.8360 1.0
C C45 2 0.2945 0.9050 0.2603 1.0
C C46 2 0.3087 0.7735 0.1339 1.0
C C47 2 0.3090 0.2964 0.3301 1.0
C C48 2 0.3469 0.8492 0.5702 1.0
C C49 2 0.3498 0.0034 0.6934 1.0
C C50 2 0.3618 0.0040 0.2131 1.0
C C51 2 0.3756 0.8668 0.0827 1.0
C C52 2 0.3832 0.9717 0.6035 1.0
C C53 2 0.4038 0.9842 0.1244 1.0
C C54 2 0.4288 0.3547 0.8645 1.0
C C55 2 0.4299 0.5496 0.8555 1.0
C C56 2 0.4356 0.5435 0.3640 1.0
C C57 2 0.4432 0.3505 0.3688 1.0
C C58 2 0.4899 0.5229 0.6146 1.0
C C59 2 0.4970 0.6814 0.3806 1.0
C C60 2 0.4988 0.6861 0.8627 1.0
C C61 2 0.4992 0.5192 0.1255 1.0
N N62 2 0.1037 0.1154 0.4887 1.0
N N63 2 0.1416 0.0656 0.0345 1.0
N N64 2 0.2525 0.7964 0.7158 1.0
N N65 2 0.2716 0.7927 0.2211 1.0
N N66 2 0.2965 0.5007 0.8300 1.0
N N67 2 0.3057 0.4903 0.3281 1.0
O O68 2 0.0082 0.3774 0.0319 1.0
O O69 2 0.0098 0.2202 0.7805 1.0
O O70 2 0.0239 0.4115 0.7996 1.0
O O71 2 0.0375 0.2059 0.2394 1.0
O O72 2 0.0427 0.3934 0.2603 1.0
O O73 2 0.0696 0.3292 0.5000 1.0
O O74 2 0.1821 0.8179 0.3920 1.0
O O75 2 0.1855 0.5630 0.6643 1.0
O O76 2 0.2198 0.5886 0.5121 1.0
O O77 2 0.2214 0.8519 0.8988 1.0
O O78 2 0.2296 0.5669 0.1575 1.0
O O79 2 0.2563 0.0190 0.3922 1.0
O O80 2 0.2602 0.0419 0.8759 1.0
O O81 2 0.2740 0.6124 0.0104 1.0
O O82 2 0.3785 0.2613 0.1123 1.0
O O83 2 0.3848 0.2625 0.5842 1.0
O O84 2 0.4159 0.7303 0.3555 1.0
O O85 2 0.4218 0.7394 0.8402 1.0
]
|
[0.292,0.321,0.277,0.403,0.306,0.177,0.452,0.258,0.486,0.156,0.103,0.599,0.348,0.459,0.27,0.453,0.459,0.345,0.513,0.369,1.0,0.75,0.697,0.504,0.479,0.466,0.437,0.416,0.407,0.401,0.397,0.367,0.362,0.339,0.337,0.335,0.327,0.327,0.323,0.317]
|
COD
|
2021471
|
C20H20NO3P
|
data_[P2H40C40N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.3449]
_cell_length_b [7.3527]
_cell_length_c [11.8641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH20C20NO3]
_chemical_formula_sum '[P2 H40 C40 N2 O6]'
_cell_volume [906.7207]
_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 0.1116 0.5589 0.9575 1.0
H H1 2 0.0557 0.9771 0.5481 1.0
H H2 2 0.0931 0.2730 0.9697 1.0
H H3 2 0.1055 0.4817 0.6517 1.0
H H4 2 0.1159 0.3110 0.2391 1.0
H H5 2 0.1175 0.1525 0.7537 1.0
H H6 2 0.1350 0.7908 0.1882 1.0
H H7 2 0.1595 0.0173 0.8689 1.0
H H8 2 0.2227 0.7949 0.4039 1.0
H H9 2 0.2460 0.1392 0.5928 1.0
H H10 2 0.2572 0.0612 0.8056 1.0
H H11 2 0.2602 0.0839 0.1153 1.0
H H12 2 0.2711 0.3671 0.8712 1.0
H H13 2 0.2774 0.3021 0.4393 1.0
H H14 2 0.3271 0.7351 0.8496 1.0
H H15 2 0.3536 0.5718 0.6925 1.0
H H16 2 0.4242 0.6664 0.5149 1.0
H H17 2 0.4391 0.9943 0.2886 1.0
H H18 2 0.4483 0.5143 0.1970 1.0
H H19 2 0.4651 0.0214 0.5880 1.0
H H20 2 0.4946 0.3221 0.9761 1.0
C C21 2 0.0085 0.6461 0.7230 1.0
C C22 2 0.0278 0.5472 0.6329 1.0
C C23 2 0.0678 0.0446 0.4853 1.0
C C24 2 0.1041 0.2429 0.3018 1.0
C C25 2 0.1809 0.1405 0.5117 1.0
C C26 2 0.1895 0.1114 0.8281 1.0
C C27 2 0.1992 0.2379 0.4207 1.0
C C28 2 0.2161 0.7360 0.2339 1.0
C C29 2 0.2429 0.2716 0.9151 1.0
C C30 2 0.2687 0.7391 0.3616 1.0
C C31 2 0.2842 0.6514 0.1746 1.0
C C32 2 0.3440 0.1152 0.1223 1.0
C C33 2 0.3591 0.2144 0.0289 1.0
C C34 2 0.3878 0.6614 0.4276 1.0
C C35 2 0.4028 0.5715 0.2392 1.0
C C36 2 0.4111 0.7043 0.8567 1.0
C C37 2 0.4265 0.6071 0.7634 1.0
C C38 2 0.4504 0.0619 0.2254 1.0
C C39 2 0.4539 0.5766 0.3664 1.0
C C40 2 0.4828 0.2567 0.0399 1.0
N N41 2 0.1391 0.3473 0.9447 1.0
O O42 2 0.0024 0.0827 0.0151 1.0
O O43 2 0.1099 0.6612 0.8386 1.0
O O44 2 0.2388 0.6593 0.0463 1.0
]
|
[0.386,0.351,0.284,0.33,0.33,0.639,0.516,0.322,0.363,0.495,0.335,0.318,0.36,0.284,0.326,0.511,0.377,0.22,0.276,0.482,1.0,0.841,0.824,0.824,0.792,0.753,0.751,0.699,0.691,0.648,0.643,0.623,0.623,0.574,0.528,0.433,0.431,0.409,0.404,0.372]
|
COD
|
2214196
|
C26H26Cl2O2P2Pt
|
data_[P8H104Pt4C104Cl8O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4262]
_cell_length_b [13.6280]
_cell_length_c [18.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H26PtC26(ClO)2]
_chemical_formula_sum '[P8 H104 Pt4 C104 Cl8 O8]'
_cell_volume [2543.6897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1233 0.7067 0.0780 1.0
P P1 4 0.4015 0.6630 0.6467 1.0
H H2 4 0.0093 0.5921 0.9187 1.0
H H3 4 0.0160 0.1232 0.0285 1.0
H H4 4 0.0616 0.5569 0.2813 1.0
H H5 4 0.1182 0.1305 0.7326 1.0
H H6 4 0.1405 0.0866 0.1792 1.0
H H7 4 0.1507 0.1277 0.5186 1.0
H H8 4 0.1620 0.0068 0.3279 1.0
H H9 4 0.1757 0.6465 0.2413 1.0
H H10 4 0.1935 0.2107 0.2816 1.0
H H11 4 0.2160 0.5049 0.5398 1.0
H H12 4 0.2167 0.7145 0.8542 1.0
H H13 4 0.2243 0.6836 0.4568 1.0
H H14 4 0.2288 0.1389 0.9775 1.0
H H15 4 0.2676 0.0425 0.4774 1.0
H H16 4 0.2727 0.5598 0.1943 1.0
H H17 4 0.3112 0.0039 0.6415 1.0
H H18 4 0.3283 0.2358 0.1591 1.0
H H19 4 0.3738 0.5879 0.3987 1.0
H H20 4 0.3870 0.0571 0.8389 1.0
H H21 4 0.3874 0.5986 0.9046 1.0
H H22 4 0.3942 0.5939 0.1925 1.0
H H23 4 0.4206 0.1921 0.6497 1.0
H H24 4 0.4365 0.1867 0.0123 1.0
H H25 4 0.4384 0.1751 0.3405 1.0
H H26 4 0.4437 0.0761 0.4435 1.0
H H27 4 0.4863 0.2132 0.2123 1.0
Pt Pt28 4 0.2375 0.6629 0.6622 1.0
C C29 4 0.0105 0.7316 0.9606 1.0
C C30 4 0.0182 0.5722 0.2206 1.0
C C31 4 0.0210 0.1573 0.6010 1.0
C C32 4 0.0253 0.6452 0.1074 1.0
C C33 4 0.0359 0.1735 0.0697 1.0
C C34 4 0.0860 0.6243 0.1965 1.0
C C35 4 0.0969 0.1804 0.6909 1.0
C C36 4 0.1078 0.1140 0.4576 1.0
C C37 4 0.1104 0.1518 0.1591 1.0
C C38 4 0.1143 0.0420 0.3444 1.0
C C39 4 0.1415 0.2256 0.2200 1.0
C C40 4 0.1769 0.0631 0.4331 1.0
C C41 4 0.2877 0.7076 0.9162 1.0
C C42 4 0.2914 0.7328 0.4771 1.0
C C43 4 0.2996 0.0138 0.0523 1.0
C C44 4 0.3048 0.5627 0.1582 1.0
C C45 4 0.3072 0.0996 0.0158 1.0
C C46 4 0.3880 0.6379 0.9463 1.0
C C47 4 0.3937 0.7451 0.5682 1.0
C C48 4 0.4134 0.5446 0.6068 1.0
C C49 4 0.4185 0.2348 0.6905 1.0
C C50 4 0.4299 0.1272 0.0356 1.0
C C51 4 0.4573 0.5690 0.4111 1.0
C C52 4 0.4651 0.0170 0.8755 1.0
C C53 4 0.4891 0.6251 0.0365 1.0
C C54 4 0.4921 0.6837 0.0976 1.0
Cl Cl55 4 0.0617 0.6298 0.6726 1.0
Cl Cl56 4 0.3628 0.5305 0.7604 1.0
O O57 4 0.2107 0.6194 0.0787 1.0
O O58 4 0.4483 0.1781 0.7644 1.0
]
|
[0.208,0.486,0.328,0.294,0.356,0.422,0.419,0.362,0.149,0.217,0.46,0.214,0.441,0.611,0.442,0.403,0.522,0.523,0.531,0.629,1.0,0.923,0.831,0.802,0.751,0.73,0.681,0.66,0.648,0.643,0.608,0.601,0.6,0.598,0.596,0.588,0.579,0.577,0.539,0.524]
|
COD
|
2222783
|
C40H54Hg2N8O18
|
data_[Hg4H108C80N16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2740]
_cell_length_b [19.9900]
_cell_length_c [13.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH27C20N4O9]
_chemical_formula_sum '[Hg4 H108 C80 N16 O36]'
_cell_volume [2285.6937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1998 0.1858 0.1786 1.0
H H1 4 0.0228 0.6310 0.9130 1.0
H H2 4 0.0348 0.2451 0.8107 1.0
H H3 4 0.0405 0.5428 0.2915 1.0
H H4 4 0.0949 0.6971 0.7873 1.0
H H5 4 0.1085 0.6975 0.9806 1.0
H H6 4 0.1184 0.1267 0.4260 1.0
H H7 4 0.1213 0.6506 0.5997 1.0
H H8 4 0.1510 0.0043 0.5697 1.0
H H9 4 0.1567 0.1389 0.8106 1.0
H H10 4 0.2070 0.5008 0.8359 1.0
H H11 4 0.2505 0.1436 0.7503 1.0
H H12 4 0.2543 0.5503 0.1662 1.0
H H13 4 0.2621 0.7171 0.2225 1.0
H H14 4 0.2704 0.5381 0.0581 1.0
H H15 4 0.2873 0.2300 0.9301 1.0
H H16 4 0.2889 0.5842 0.4879 1.0
H H17 4 0.2943 0.5924 0.7791 1.0
H H18 4 0.3626 0.5121 0.3856 1.0
H H19 4 0.3819 0.0537 0.1882 1.0
H H20 4 0.3871 0.7150 0.5923 1.0
H H21 4 0.3993 0.0408 0.6411 1.0
H H22 4 0.4125 0.1782 0.9466 1.0
H H23 4 0.4309 0.5567 0.6106 1.0
H H24 4 0.4499 0.7068 0.9731 1.0
H H25 4 0.4526 0.6595 0.0675 1.0
H H26 4 0.4718 0.1876 0.7846 1.0
H H27 4 0.4899 0.5667 0.4624 1.0
C C28 4 0.0067 0.6770 0.9266 1.0
C C29 4 0.0071 0.5058 0.3134 1.0
C C30 4 0.0260 0.7341 0.7742 1.0
C C31 4 0.0567 0.0816 0.9536 1.0
C C32 4 0.0898 0.1794 0.5180 1.0
C C33 4 0.0923 0.6117 0.6206 1.0
C C34 4 0.1036 0.0253 0.9233 1.0
C C35 4 0.1268 0.7037 0.3490 1.0
C C36 4 0.1390 0.5205 0.7612 1.0
C C37 4 0.1913 0.5778 0.7276 1.0
C C38 4 0.2044 0.1697 0.7840 1.0
C C39 4 0.2538 0.5155 0.1152 1.0
C C40 4 0.2909 0.0552 0.1111 1.0
C C41 4 0.3311 0.2088 0.8900 1.0
C C42 4 0.3543 0.5452 0.5272 1.0
C C43 4 0.3721 0.1425 0.4519 1.0
C C44 4 0.4372 0.7284 0.2319 1.0
C C45 4 0.4391 0.5270 0.4670 1.0
C C46 4 0.4811 0.7279 0.6685 1.0
C C47 4 0.4822 0.1861 0.4488 1.0
N N48 4 0.0815 0.2141 0.6897 1.0
N N49 4 0.1764 0.1013 0.0721 1.0
N N50 4 0.2543 0.0113 0.0212 1.0
N N51 4 0.4022 0.2392 0.3556 1.0
O O52 4 0.0527 0.1296 0.4424 1.0
O O53 4 0.0825 0.6700 0.4062 1.0
O O54 4 0.1847 0.2183 0.5411 1.0
O O55 4 0.2305 0.1400 0.3678 1.0
O O56 4 0.2407 0.6878 0.3430 1.0
O O57 4 0.3096 0.7491 0.2194 1.0
O O58 4 0.3606 0.0289 0.6776 1.0
O O59 4 0.4320 0.1106 0.5502 1.0
O O60 4 0.4982 0.1763 0.2159 1.0
]
|
[0.178,0.679,0.178,0.39,0.438,0.279,0.334,0.864,0.216,0.802,0.497,0.132,0.799,0.511,0.731,0.857,0.837,0.602,0.772,0.505,1.0,0.981,0.825,0.818,0.746,0.742,0.741,0.711,0.662,0.606,0.601,0.59,0.569,0.555,0.549,0.547,0.535,0.53,0.527,0.524]
|
COD
|
2222217
|
C22H30O4
|
data_[H240C176O32]
loop_
_atom_type_symbol
_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 [I4_1/a]
_cell_length_a [13.4289]
_cell_length_b [13.4289]
_cell_length_c [23.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H15C11O2]
_chemical_formula_sum '[H240 C176 O32]'
_cell_volume [4170.6158]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0028 0.3356 0.4703 1.0
H H1 16 0.0167 0.2198 0.4683 1.0
H H2 16 0.0212 0.3123 0.3285 1.0
H H3 16 0.0376 0.0938 0.9429 1.0
H H4 16 0.0385 0.3804 0.6982 1.0
H H5 16 0.0464 0.1282 0.8783 1.0
H H6 16 0.0644 0.2332 0.7413 1.0
H H7 16 0.0657 0.2810 0.0060 1.0
H H8 16 0.0753 0.0997 0.3176 1.0
H H9 16 0.0999 0.2754 0.1985 1.0
H H10 16 0.1195 0.6803 0.2299 1.0
H H11 16 0.1353 0.2736 0.1339 1.0
H H12 16 0.1822 0.7770 0.2408 1.0
H H13 16 0.1982 0.2195 0.1816 1.0
H H14 16 0.2085 0.2560 0.6062 1.0
C C15 16 0.0010 0.2754 0.4927 1.0
C C16 16 0.0171 0.1211 0.5757 1.0
C C17 16 0.0350 0.0435 0.6144 1.0
C C18 16 0.0394 0.1504 0.9176 1.0
C C19 16 0.0459 0.3805 0.8994 1.0
C C20 16 0.0823 0.2001 0.5733 1.0
C C21 16 0.1234 0.2410 0.9983 1.0
C C22 16 0.1257 0.3124 0.8970 1.0
C C23 16 0.1279 0.2166 0.9336 1.0
C C24 16 0.1569 0.2762 0.1734 1.0
C C25 16 0.1656 0.2018 0.6085 1.0
O O26 16 0.0300 0.1398 0.3127 1.0
O O27 16 0.0707 0.2814 0.5375 1.0
]
|
[0.309,0.552,0.423,0.597,0.568,0.343,0.418,0.348,0.343,0.617,0.579,0.789,0.457,0.742,0.752,0.208,0.904,0.727,0.892,0.93,1.0,0.984,0.968,0.934,0.731,0.685,0.583,0.532,0.525,0.499,0.45,0.386,0.382,0.367,0.364,0.358,0.357,0.354,0.309,0.283]
|
COD
|
2207207
|
C29H48O2
|
data_[H96C58O4]
loop_
_atom_type_symbol
_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 [13.7023]
_cell_length_b [6.3493]
_cell_length_c [15.6206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H48C29O2]
_chemical_formula_sum '[H96 C58 O4]'
_cell_volume [1330.6553]
_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 0.0058 0.4520 0.8782 1.0
H H1 2 0.0062 0.4161 0.1707 1.0
H H2 2 0.0368 0.8715 0.7002 1.0
H H3 2 0.0376 0.6381 0.4752 1.0
H H4 2 0.0484 0.5339 0.7984 1.0
H H5 2 0.0564 0.5940 0.1250 1.0
H H6 2 0.0636 0.2568 0.9924 1.0
H H7 2 0.0741 0.4697 0.4154 1.0
H H8 2 0.0934 0.5499 0.2251 1.0
H H9 2 0.1127 0.1213 0.2357 1.0
H H10 2 0.1151 0.4861 0.6918 1.0
H H11 2 0.1181 0.9531 0.6507 1.0
H H12 2 0.1256 0.3327 0.6155 1.0
H H13 2 0.1292 0.9508 0.9485 1.0
H H14 2 0.1458 0.9052 0.2023 1.0
H H15 2 0.1583 0.2066 0.0644 1.0
H H16 2 0.1633 0.3786 0.9934 1.0
H H17 2 0.1638 0.8272 0.8161 1.0
H H18 2 0.1868 0.6263 0.5494 1.0
H H19 2 0.1905 0.2576 0.8451 1.0
H H20 2 0.1930 0.3022 0.7085 1.0
H H21 2 0.2052 0.9583 0.4925 1.0
H H22 2 0.2269 0.5239 0.4720 1.0
H H23 2 0.2333 0.9767 0.7754 1.0
H H24 2 0.2426 0.2026 0.3805 1.0
H H25 2 0.2526 0.5736 0.3368 1.0
H H26 2 0.2798 0.7821 0.0578 1.0
H H27 2 0.2829 0.7374 0.2718 1.0
H H28 2 0.2833 0.1116 0.3013 1.0
H H29 2 0.2850 0.0017 0.1044 1.0
H H30 2 0.2977 0.9380 0.9327 1.0
H H31 2 0.3092 0.9051 0.6449 1.0
H H32 2 0.3144 0.1586 0.9784 1.0
H H33 2 0.3393 0.6701 0.6335 1.0
H H34 2 0.3543 0.6938 0.3620 1.0
H H35 2 0.3717 0.5489 0.1369 1.0
H H36 2 0.3869 0.7403 0.5077 1.0
H H37 2 0.3911 0.2604 0.8451 1.0
H H38 2 0.3981 0.3007 0.7475 1.0
H H39 2 0.4095 0.4889 0.8138 1.0
H H40 2 0.4128 0.2557 0.4129 1.0
H H41 2 0.4219 0.8440 0.6556 1.0
H H42 2 0.4321 0.0200 0.3915 1.0
H H43 2 0.4360 0.8643 0.2151 1.0
H H44 2 0.4484 0.8165 0.0419 1.0
H H45 2 0.4536 0.0360 0.0886 1.0
H H46 2 0.4563 0.5030 0.2186 1.0
H H47 2 0.4803 0.5010 0.1246 1.0
C C48 2 0.0041 0.4343 0.8168 1.0
C C49 2 0.0362 0.5533 0.1780 1.0
C C50 2 0.0393 0.2124 0.8011 1.0
C C51 2 0.0483 0.1960 0.7029 1.0
C C52 2 0.0507 0.7496 0.3589 1.0
C C53 2 0.0832 0.6112 0.4373 1.0
C C54 2 0.0900 0.9707 0.7017 1.0
C C55 2 0.1025 0.9717 0.2353 1.0
C C56 2 0.1241 0.8881 0.3277 1.0
C C57 2 0.1281 0.3433 0.6772 1.0
C C58 2 0.1349 0.2455 0.0043 1.0
C C59 2 0.1453 0.1432 0.8475 1.0
C C60 2 0.1660 0.0782 0.9453 1.0
C C61 2 0.1680 0.9604 0.7880 1.0
C C62 2 0.1893 0.6390 0.4887 1.0
C C63 2 0.2345 0.8808 0.3744 1.0
C C64 2 0.2403 0.8438 0.4722 1.0
C C65 2 0.2771 0.0297 0.9745 1.0
C C66 2 0.2830 0.0946 0.3623 1.0
C C67 2 0.2859 0.7049 0.3323 1.0
C C68 2 0.3086 0.9204 0.0609 1.0
C C69 2 0.3493 0.8525 0.5266 1.0
C C70 2 0.3555 0.8144 0.6242 1.0
C C71 2 0.3896 0.1136 0.4154 1.0
C C72 2 0.3970 0.0580 0.5087 1.0
C C73 2 0.4231 0.3420 0.8070 1.0
C C74 2 0.4256 0.8969 0.0861 1.0
C C75 2 0.4413 0.5670 0.1617 1.0
C C76 2 0.4661 0.8050 0.1701 1.0
O O77 2 0.0592 0.9756 0.3799 1.0
O O78 2 0.4408 0.1686 0.5675 1.0
]
|
[0.708,0.481,0.689,0.398,0.479,0.686,0.649,0.507,0.352,0.507,0.487,0.677,0.385,0.55,0.382,0.538,0.507,0.765,0.493,0.324,1.0,0.944,0.888,0.738,0.687,0.685,0.638,0.633,0.632,0.627,0.624,0.604,0.6,0.579,0.557,0.544,0.51,0.509,0.478,0.476]
|
COD
|
2217015
|
C10H11Cl2NO
|
data_[H88C80N8Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.5160]
_cell_length_b [4.6780]
_cell_length_c [22.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C10NCl2O]
_chemical_formula_sum '[H88 C80 N8 Cl16 O8]'
_cell_volume [2231.5510]
_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 0.0314 0.2737 0.3161 1.0
H H1 8 0.0586 0.0069 0.8987 1.0
H H2 8 0.0702 0.4442 0.8104 1.0
H H3 8 0.0839 0.2942 0.2686 1.0
H H4 8 0.1077 0.0222 0.5806 1.0
H H5 8 0.1272 0.1841 0.9700 1.0
H H6 8 0.1834 0.4764 0.2677 1.0
H H7 8 0.1936 0.2827 0.8161 1.0
H H8 8 0.2085 0.0250 0.6014 1.0
H H9 8 0.2298 0.0362 0.9714 1.0
H H10 8 0.2476 0.4956 0.8022 1.0
C C11 8 0.0717 0.3510 0.3082 1.0
C C12 8 0.0999 0.0506 0.3983 1.0
C C13 8 0.1039 0.2118 0.5989 1.0
C C14 8 0.1184 0.2396 0.3545 1.0
C C15 8 0.1408 0.0548 0.9414 1.0
C C16 8 0.1667 0.3631 0.5975 1.0
C C17 8 0.1811 0.3255 0.3535 1.0
C C18 8 0.2019 0.0313 0.4420 1.0
C C19 8 0.2034 0.4763 0.8056 1.0
C C20 8 0.2213 0.2200 0.3983 1.0
N N21 8 0.2150 0.1897 0.6002 1.0
Cl Cl22 8 0.0471 0.4083 0.5586 1.0
Cl Cl23 8 0.0829 0.1728 0.6743 1.0
O O24 8 0.1695 0.3778 0.0956 1.0
]
|
[0.178,0.281,0.257,0.255,0.999,0.359,0.312,0.675,0.947,0.641,0.474,0.667,0.535,0.574,0.688,0.796,0.942,0.707,0.991,0.312,1.0,0.625,0.474,0.437,0.423,0.403,0.313,0.283,0.268,0.26,0.251,0.247,0.221,0.212,0.211,0.201,0.189,0.177,0.154,0.146]
|
COD
|
2216487
|
C10H8Cl2N4O
|
data_[H32C40N16Cl8O4]
loop_
_atom_type_symbol
_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 [7.6090]
_cell_length_b [20.6350]
_cell_length_c [8.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10N4Cl2O]
_chemical_formula_sum '[H32 C40 N16 Cl8 O4]'
_cell_volume [1173.3657]
_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 0.0367 0.2183 0.6515 1.0
H H1 4 0.0403 0.0098 0.6919 1.0
H H2 4 0.0993 0.5275 0.7209 1.0
H H3 4 0.1267 0.0230 0.8982 1.0
H H4 4 0.1749 0.7304 0.6103 1.0
H H5 4 0.2544 0.5493 0.0263 1.0
H H6 4 0.4660 0.1950 0.0157 1.0
H H7 4 0.4696 0.6019 0.2866 1.0
C C8 4 0.0269 0.0351 0.7829 1.0
C C9 4 0.0648 0.6950 0.9360 1.0
C C10 4 0.0880 0.6287 0.9087 1.0
C C11 4 0.1925 0.7261 0.0928 1.0
C C12 4 0.2396 0.5933 0.0418 1.0
C C13 4 0.2449 0.1455 0.3837 1.0
C C14 4 0.3479 0.6913 0.2242 1.0
C C15 4 0.3686 0.6251 0.1984 1.0
C C16 4 0.4291 0.1157 0.6635 1.0
C C17 4 0.4410 0.2190 0.5820 1.0
N N18 4 0.3002 0.0954 0.5009 1.0
N N19 4 0.3059 0.2061 0.4096 1.0
N N20 4 0.4870 0.7201 0.3881 1.0
N N21 4 0.4972 0.6744 0.7825 1.0
Cl Cl22 4 0.0728 0.1265 0.1673 1.0
Cl Cl23 4 0.4840 0.5554 0.6707 1.0
O O24 4 0.0465 0.1031 0.7520 1.0
]
|
[0.277,0.299,0.305,0.289,0.541,0.264,0.373,0.552,0.543,0.509,0.403,0.381,0.697,0.195,0.095,0.31,0.622,0.851,0.34,0.496,1.0,0.647,0.499,0.376,0.29,0.287,0.265,0.26,0.258,0.213,0.209,0.169,0.164,0.161,0.151,0.13,0.129,0.128,0.125,0.109]
|
COD
|
2226427
|
C18H12N2O4
|
data_[H24C36N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2572]
_cell_length_b [5.2314]
_cell_length_c [12.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9NO2]
_chemical_formula_sum '[H24 C36 N4 O8]'
_cell_volume [722.6586]
_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 0.0108 0.2311 0.9955 1.0
H H1 4 0.0900 0.0746 0.4639 1.0
H H2 4 0.2193 0.7095 0.5425 1.0
H H3 4 0.3818 0.0550 0.1527 1.0
H H4 4 0.4318 0.7010 0.4540 1.0
H H5 4 0.4875 0.0110 0.3545 1.0
C C6 4 0.0484 0.1014 0.5135 1.0
C C7 4 0.1301 0.2405 0.7248 1.0
C C8 4 0.2294 0.5885 0.1843 1.0
C C9 4 0.2368 0.1498 0.8420 1.0
C C10 4 0.2613 0.7279 0.6243 1.0
C C11 4 0.2926 0.5609 0.3072 1.0
C C12 4 0.3587 0.5712 0.6911 1.0
C C13 4 0.3896 0.7189 0.3721 1.0
C C14 4 0.4224 0.5965 0.8126 1.0
N N15 4 0.1350 0.0917 0.6373 1.0
O O16 4 0.0593 0.0903 0.2138 1.0
O O17 4 0.2632 0.2447 0.9379 1.0
]
|
[0.448,0.673,0.391,0.421,0.604,0.175,0.844,0.402,0.381,0.527,0.827,0.241,0.421,0.411,0.824,0.844,0.633,0.538,0.604,0.845,1.0,0.761,0.639,0.634,0.502,0.484,0.463,0.34,0.295,0.262,0.223,0.219,0.202,0.188,0.17,0.147,0.109,0.105,0.102,0.094]
|
COD
|
2242760
|
C16H19N5O
|
data_[H38C32N10O2]
loop_
_atom_type_symbol
_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 [5.3265]
_cell_length_b [9.9946]
_cell_length_c [14.5414]
_cell_angle_alpha [103.0540]
_cell_angle_beta [100.0390]
_cell_angle_gamma [93.1080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C16N5O]
_chemical_formula_sum '[H38 C32 N10 O2]'
_cell_volume [739.0350]
_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 0.0780 0.0099 0.2559 1.0
H H1 2 0.0840 0.5905 0.9413 1.0
H H2 2 0.0880 0.1281 0.4678 1.0
H H3 2 0.0920 0.0710 0.0943 1.0
H H4 2 0.1020 0.7133 0.6888 1.0
H H5 2 0.1250 0.3822 0.5929 1.0
H H6 2 0.1530 0.3040 0.9088 1.0
H H7 2 0.2100 0.8770 0.2122 1.0
H H8 2 0.2480 0.9430 0.0616 1.0
H H9 2 0.2780 0.4331 0.3842 1.0
H H10 2 0.2800 0.7200 0.8511 1.0
H H11 2 0.2800 0.9040 0.3780 1.0
H H12 2 0.3100 0.1820 0.8803 1.0
H H13 2 0.3380 0.4926 0.5805 1.0
H H14 2 0.3600 0.0950 0.0645 1.0
H H15 2 0.4120 0.1600 0.2368 1.0
H H16 2 0.4220 0.3010 0.9742 1.0
H H17 2 0.4300 0.9687 0.7938 1.0
H H18 2 0.4490 0.0671 0.6481 1.0
C C19 2 0.0094 0.5905 0.8742 1.0
C C20 2 0.0190 0.6573 0.7265 1.0
C C21 2 0.1277 0.6650 0.8221 1.0
C C22 2 0.2062 0.4250 0.3171 1.0
C C23 2 0.2203 0.4925 0.1682 1.0
C C24 2 0.2469 0.9736 0.2521 1.0
C C25 2 0.2596 0.1667 0.4732 1.0
C C26 2 0.2667 0.0438 0.0984 1.0
C C27 2 0.3087 0.4022 0.5953 1.0
C C28 2 0.3266 0.2820 0.9085 1.0
C C29 2 0.3299 0.5007 0.2649 1.0
C C30 2 0.3301 0.3372 0.7473 1.0
C C31 2 0.3800 0.9665 0.3517 1.0
C C32 2 0.3937 0.2892 0.5244 1.0
C C33 2 0.3969 0.0595 0.2027 1.0
C C34 2 0.4566 0.3572 0.8494 1.0
N N35 2 0.3331 0.5650 0.1123 1.0
N N36 2 0.3532 0.8208 0.5618 1.0
N N37 2 0.3693 0.7056 0.4985 1.0
N N38 2 0.4218 0.1014 0.4209 1.0
N N39 2 0.4435 0.4137 0.6951 1.0
O O40 2 0.1373 0.2566 0.7111 1.0
]
|
[0.277,0.271,0.307,0.36,0.308,0.257,0.426,0.189,0.333,0.367,0.218,0.475,0.5,0.215,0.597,0.349,0.223,0.357,0.656,0.569,1.0,0.512,0.265,0.163,0.159,0.151,0.149,0.148,0.142,0.107,0.104,0.101,0.1,0.099,0.097,0.094,0.093,0.088,0.081,0.079]
|
COD
|
2207632
|
C53H50Cl2O9P4PtS2
|
data_[P16H200Pt4C212S8Cl8O36]
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
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 [P2_1/c]
_cell_length_a [20.8880]
_cell_length_b [11.8633]
_cell_length_c [26.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2052]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4H50PtC53S2Cl2O9]
_chemical_formula_sum '[P16 H200 Pt4 C212 S8 Cl8 O36]'
_cell_volume [5455.7691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1185 0.5211 0.4372 1.0
P P1 4 0.2247 0.5094 0.3881 1.0
P P2 4 0.3116 0.2300 0.5851 1.0
P P3 4 0.4201 0.1412 0.0912 1.0
H H4 4 0.0060 0.5725 0.6716 1.0
H H5 4 0.0074 0.2241 0.9421 1.0
H H6 4 0.0094 0.6880 0.0216 1.0
H H7 4 0.0135 0.5996 0.4686 1.0
H H8 4 0.0290 0.6368 0.1668 1.0
H H9 4 0.0290 0.0371 0.3620 1.0
H H10 4 0.0577 0.1621 0.3747 1.0
H H11 4 0.0714 0.7153 0.0894 1.0
H H12 4 0.0937 0.7427 0.9326 1.0
H H13 4 0.0940 0.5174 0.3386 1.0
H H14 4 0.0974 0.0837 0.5832 1.0
H H15 4 0.1087 0.1665 0.8218 1.0
H H16 4 0.1126 0.1529 0.2902 1.0
H H17 4 0.1158 0.0836 0.0739 1.0
H H18 4 0.1267 0.1603 0.6742 1.0
H H19 4 0.1288 0.6341 0.3685 1.0
H H20 4 0.1343 0.5999 0.0037 1.0
H H21 4 0.1347 0.5865 0.7138 1.0
H H22 4 0.1720 0.5003 0.2624 1.0
H H23 4 0.1767 0.1093 0.5473 1.0
H H24 4 0.1865 0.6146 0.1960 1.0
H H25 4 0.1893 0.5043 0.6664 1.0
H H26 4 0.2211 0.6345 0.1052 1.0
H H27 4 0.2261 0.5406 0.5674 1.0
H H28 4 0.2277 0.0714 0.3192 1.0
H H29 4 0.2306 0.2299 0.2272 1.0
H H30 4 0.2359 0.5321 0.9214 1.0
H H31 4 0.2420 0.1433 0.4647 1.0
H H32 4 0.2649 0.7321 0.7321 1.0
H H33 4 0.2675 0.6879 0.6355 1.0
H H34 4 0.2981 0.6797 0.9834 1.0
H H35 4 0.3037 0.7120 0.3970 1.0
H H36 4 0.3116 0.1980 0.1918 1.0
H H37 4 0.3244 0.6812 0.8323 1.0
H H38 4 0.3330 0.1458 0.9040 1.0
H H39 4 0.3354 0.1733 0.3725 1.0
H H40 4 0.3491 0.0693 0.7958 1.0
H H41 4 0.3718 0.6583 0.0841 1.0
H H42 4 0.3819 0.0151 0.6282 1.0
H H43 4 0.3927 0.5784 0.6197 1.0
H H44 4 0.4086 0.2319 0.7923 1.0
H H45 4 0.4151 0.1953 0.1779 1.0
H H46 4 0.4240 0.5831 0.3492 1.0
H H47 4 0.4437 0.2007 0.6566 1.0
H H48 4 0.4463 0.6409 0.0156 1.0
H H49 4 0.4538 0.5511 0.9414 1.0
H H50 4 0.4579 0.0840 0.0055 1.0
H H51 4 0.4670 0.7326 0.6719 1.0
H H52 4 0.4862 0.6752 0.5407 1.0
H H53 4 0.4911 0.1406 0.6057 1.0
Pt Pt54 4 0.2947 0.1191 0.0262 1.0
C C55 4 0.0117 0.1148 0.4187 1.0
C C56 4 0.0163 0.0623 0.0683 1.0
C C57 4 0.0169 0.5160 0.4026 1.0
C C58 4 0.0181 0.7070 0.0607 1.0
C C59 4 0.0183 0.1130 0.3683 1.0
C C60 4 0.0279 0.5403 0.6520 1.0
C C61 4 0.0936 0.0534 0.0937 1.0
C C62 4 0.1048 0.5485 0.6773 1.0
C C63 4 0.1283 0.7421 0.4735 1.0
C C64 4 0.1338 0.5533 0.3754 1.0
C C65 4 0.1371 0.5004 0.6485 1.0
C C66 4 0.1411 0.1265 0.6055 1.0
C C67 4 0.1530 0.6725 0.0162 1.0
C C68 4 0.1548 0.1980 0.8320 1.0
C C69 4 0.1559 0.6330 0.4925 1.0
C C70 4 0.1571 0.1934 0.3137 1.0
C C71 4 0.1580 0.1732 0.6595 1.0
C C72 4 0.1883 0.1421 0.5837 1.0
C C73 4 0.2023 0.5643 0.2766 1.0
C C74 4 0.2050 0.6926 0.0770 1.0
C C75 4 0.2078 0.6130 0.5539 1.0
C C76 4 0.2118 0.6325 0.2371 1.0
C C77 4 0.2198 0.2374 0.6909 1.0
C C78 4 0.2212 0.1355 0.8658 1.0
C C79 4 0.2258 0.1452 0.3303 1.0
C C80 4 0.2318 0.7016 0.5947 1.0
C C81 4 0.2397 0.5949 0.3378 1.0
C C82 4 0.2529 0.2068 0.6167 1.0
C C83 4 0.2578 0.7251 0.2586 1.0
C C84 4 0.2643 0.5226 0.9633 1.0
C C85 4 0.2688 0.0826 0.4896 1.0
C C86 4 0.2691 0.2435 0.1699 1.0
C C87 4 0.2818 0.6897 0.3568 1.0
C C88 4 0.2878 0.1854 0.8809 1.0
C C89 4 0.2894 0.2052 0.3624 1.0
C C90 4 0.2933 0.7443 0.8180 1.0
C C91 4 0.3022 0.6089 0.0002 1.0
C C92 4 0.3114 0.0974 0.5507 1.0
C C93 4 0.3453 0.5968 0.0599 1.0
C C94 4 0.3511 0.0068 0.5863 1.0
C C95 4 0.4014 0.0718 0.8138 1.0
C C96 4 0.4101 0.2347 0.1433 1.0
C C97 4 0.4371 0.1673 0.8106 1.0
C C98 4 0.4447 0.5758 0.6366 1.0
C C99 4 0.4463 0.5193 0.3446 1.0
C C100 4 0.4668 0.6782 0.9962 1.0
C C101 4 0.4686 0.2140 0.0597 1.0
C C102 4 0.4721 0.6242 0.9525 1.0
C C103 4 0.4753 0.1577 0.0162 1.0
C C104 4 0.4775 0.0195 0.1313 1.0
C C105 4 0.4890 0.6688 0.6670 1.0
C C106 4 0.4915 0.7127 0.5118 1.0
C C107 4 0.4950 0.1780 0.5761 1.0
S S108 4 0.1598 0.1325 0.9734 1.0
S S109 4 0.3090 0.5388 0.4750 1.0
Cl Cl110 4 0.0475 0.6605 0.7996 1.0
Cl Cl111 4 0.4000 0.5188 0.7632 1.0
O O112 4 0.0085 0.7109 0.8235 1.0
O O113 4 0.0089 0.5594 0.7691 1.0
O O114 4 0.0334 0.0360 0.4528 1.0
O O115 4 0.0406 0.7374 0.7518 1.0
O O116 4 0.1193 0.6482 0.8424 1.0
O O117 4 0.3487 0.5039 0.6993 1.0
O O118 4 0.3649 0.0120 0.2919 1.0
O O119 4 0.4187 0.6317 0.7704 1.0
O O120 4 0.4557 0.0497 0.2701 1.0
]
|
[0.443,0.166,0.269,0.239,0.284,0.533,0.691,0.835,0.228,0.189,0.341,0.484,0.296,0.809,0.076,0.648,0.618,0.089,0.347,0.603,1.0,0.868,0.636,0.621,0.607,0.591,0.584,0.565,0.474,0.473,0.444,0.433,0.423,0.42,0.4,0.392,0.378,0.36,0.348,0.344]
|
COD
|
2224998
|
C22H32O7
|
data_[H64C44O14]
loop_
_atom_type_symbol
_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 [9.7590]
_cell_length_b [6.6712]
_cell_length_c [14.9270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H32C22O7]
_chemical_formula_sum '[H64 C44 O14]'
_cell_volume [971.8110]
_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 0.0037 0.1051 0.5110 1.0
H H1 2 0.0087 0.1298 0.7143 1.0
H H2 2 0.0180 0.9315 0.8708 1.0
H H3 2 0.0228 0.7243 0.0395 1.0
H H4 2 0.0727 0.0457 0.4174 1.0
H H5 2 0.1080 0.6660 0.7116 1.0
H H6 2 0.1313 0.9875 0.2426 1.0
H H7 2 0.1330 0.2283 0.4747 1.0
H H8 2 0.1495 0.0001 0.1332 1.0
H H9 2 0.1556 0.9569 0.9300 1.0
H H10 2 0.1660 0.3120 0.6509 1.0
H H11 2 0.1704 0.4898 0.9146 1.0
H H12 2 0.1715 0.3750 0.0087 1.0
H H13 2 0.2125 0.5326 0.1843 1.0
H H14 2 0.2223 0.3867 0.3280 1.0
H H15 2 0.2878 0.6065 0.3314 1.0
H H16 2 0.3104 0.3398 0.1814 1.0
H H17 2 0.3220 0.7771 0.6368 1.0
H H18 2 0.3280 0.2965 0.7802 1.0
H H19 2 0.3284 0.1433 0.9602 1.0
H H20 2 0.3618 0.0884 0.3630 1.0
H H21 2 0.3619 0.3437 0.4756 1.0
H H22 2 0.3806 0.8554 0.9101 1.0
H H23 2 0.4030 0.4570 0.9782 1.0
H H24 2 0.4059 0.7432 0.1983 1.0
H H25 2 0.4236 0.1247 0.2651 1.0
H H26 2 0.4278 0.5604 0.4595 1.0
H H27 2 0.4440 0.7300 0.0632 1.0
H H28 2 0.4465 0.1368 0.6696 1.0
H H29 2 0.4752 0.8689 0.5287 1.0
H H30 2 0.4757 0.5970 0.6512 1.0
H H31 2 0.4806 0.7372 0.8432 1.0
C C32 2 0.0056 0.8127 0.1741 1.0
C C33 2 0.0494 0.2303 0.9130 1.0
C C34 2 0.0736 0.2137 0.7501 1.0
C C35 2 0.0904 0.0955 0.4781 1.0
C C36 2 0.0968 0.0203 0.8840 1.0
C C37 2 0.1048 0.9460 0.1842 1.0
C C38 2 0.1753 0.3558 0.9430 1.0
C C39 2 0.1789 0.0716 0.7980 1.0
C C40 2 0.1846 0.9540 0.5258 1.0
C C41 2 0.2108 0.8783 0.7461 1.0
C C42 2 0.3006 0.4693 0.3076 1.0
C C43 2 0.3008 0.4772 0.2057 1.0
C C44 2 0.3046 0.9098 0.6658 1.0
C C45 2 0.3122 0.2582 0.9185 1.0
C C46 2 0.3182 0.1785 0.8210 1.0
C C47 2 0.4018 0.8306 0.8462 1.0
C C48 2 0.4176 0.6066 0.1719 1.0
C C49 2 0.4338 0.3814 0.3454 1.0
C C50 2 0.4361 0.1517 0.3291 1.0
C C51 2 0.4374 0.4168 0.4472 1.0
C C52 2 0.4394 0.0289 0.8002 1.0
C C53 2 0.4425 0.9991 0.6960 1.0
O O54 2 0.0893 0.7840 0.7210 1.0
O O55 2 0.1291 0.3665 0.6931 1.0
O O56 2 0.2104 0.7859 0.5024 1.0
O O57 2 0.2367 0.0411 0.6012 1.0
O O58 2 0.2844 0.7417 0.8025 1.0
O O59 2 0.3995 0.6243 0.0769 1.0
O O60 2 0.4205 0.4017 0.9307 1.0
]
|
[0.191,0.12,0.528,0.166,0.653,0.304,0.542,0.314,0.401,0.284,0.367,0.471,0.798,0.304,0.45,0.268,0.918,0.365,0.684,0.386,1.0,0.927,0.772,0.716,0.623,0.618,0.503,0.452,0.441,0.368,0.363,0.355,0.329,0.327,0.324,0.317,0.314,0.309,0.302,0.289]
|
COD
|
2235308
|
C8H10ClNO3
|
data_[H40C32N4Cl4O12]
loop_
_atom_type_symbol
_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 [10.7020]
_cell_length_b [4.5242]
_cell_length_c [19.3570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8NClO3]
_chemical_formula_sum '[H40 C32 N4 Cl4 O12]'
_cell_volume [930.5856]
_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 0.0159 0.6760 0.9469 1.0
H H1 4 0.0989 0.7458 0.7088 1.0
H H2 4 0.1461 0.6316 0.3653 1.0
H H3 4 0.1781 0.2289 0.5094 1.0
H H4 4 0.2366 0.1738 0.3364 1.0
H H5 4 0.2873 0.5844 0.7909 1.0
H H6 4 0.2929 0.7005 0.1651 1.0
H H7 4 0.3555 0.6038 0.5074 1.0
H H8 4 0.4158 0.7104 0.5760 1.0
H H9 4 0.4170 0.1098 0.0590 1.0
C C10 4 0.0232 0.0435 0.1347 1.0
C C11 4 0.0466 0.1968 0.0758 1.0
C C12 4 0.1148 0.6413 0.6681 1.0
C C13 4 0.1616 0.1652 0.0497 1.0
C C14 4 0.2298 0.6739 0.6423 1.0
C C15 4 0.2513 0.5212 0.5829 1.0
C C16 4 0.3133 0.0670 0.3266 1.0
C C17 4 0.3694 0.5878 0.8925 1.0
N N18 4 0.3714 0.5601 0.5535 1.0
Cl Cl19 4 0.4162 0.1773 0.7918 1.0
O O20 4 0.0887 0.5644 0.3380 1.0
O O21 4 0.2926 0.7486 0.9204 1.0
O O22 4 0.4835 0.5580 0.9152 1.0
]
|
[0.235,0.289,0.455,0.468,0.301,0.205,0.416,0.245,0.563,0.484,0.719,0.468,0.473,0.322,0.381,0.516,0.574,0.62,0.574,0.296,1.0,0.775,0.724,0.704,0.696,0.556,0.55,0.522,0.466,0.447,0.434,0.373,0.37,0.351,0.31,0.308,0.306,0.261,0.253,0.237]
|
COD
|
2300589
|
C96H126Mg3N36
|
data_[Mg1.5003H126C96N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [R-3]
_cell_length_a [10.6769]
_cell_length_b [10.6769]
_cell_length_c [24.6539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg1.5003H126C96N36]
_chemical_formula_sum '[Mg1.5003 H126 C96 N36]'
_cell_volume [2433.9218]
_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
[
Mg Mg0 3 -0.0000 0.0000 0.5000 0.5001
H H1 18 0.0023 0.4458 0.1350 0.45
H H2 18 0.0102 0.6291 0.6171 1.0
H H3 18 0.0164 0.5081 0.8638 0.55
H H4 18 0.0218 0.2080 0.9495 1.0
H H5 18 0.0238 0.2608 0.8221 0.55
H H6 18 0.0305 0.2084 0.8349 0.45
H H7 18 0.0621 0.2101 0.1694 0.45
H H8 18 0.0727 0.9167 0.1579 0.55
H H9 18 0.0741 0.5724 0.9609 1.0
H H10 18 0.0820 0.1989 0.7211 1.0
C C11 18 0.0105 0.4555 0.2210 1.0
C C12 18 0.0204 0.2388 0.6995 1.0
C C13 18 0.0396 0.6040 0.7271 1.0
C C14 18 0.0561 0.2548 0.6406 1.0
C C15 18 0.0722 0.5839 0.8311 1.0
C C16 6 0.0000 0.0000 0.3701 1.0
N N17 18 0.0412 0.1429 0.6100 1.0
N N18 18 0.0734 0.1830 0.5564 1.0
]
|
[0.48,0.217,0.499,0.422,0.44,0.893,0.975,0.965,0.502,0.982,0.22,0.293,0.679,0.629,0.651,0.227,0.737,0.712,0.629,0.422,1.0,0.84,0.808,0.805,0.504,0.478,0.364,0.299,0.268,0.266,0.252,0.238,0.236,0.211,0.191,0.178,0.152,0.139,0.136,0.135]
|
COD
|
2200424
|
C22H22NP
|
data_[P4H88C88N4]
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
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7680]
_cell_length_b [17.7020]
_cell_length_c [17.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH22C22N]
_chemical_formula_sum '[P4 H88 C88 N4]'
_cell_volume [1819.8198]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2451 0.3221 0.1510 1.0
H H1 4 0.0035 0.1911 0.9883 1.0
H H2 4 0.0121 0.1149 0.5985 1.0
H H3 4 0.0200 0.5746 0.6207 1.0
H H4 4 0.0226 0.4654 0.0567 1.0
H H5 4 0.0378 0.1724 0.7139 1.0
H H6 4 0.0567 0.4642 0.7757 1.0
H H7 4 0.0682 0.7783 0.1178 1.0
H H8 4 0.0769 0.9151 0.2703 1.0
H H9 4 0.0871 0.2004 0.2357 1.0
H H10 4 0.1042 0.9699 0.1534 1.0
H H11 4 0.1292 0.6146 0.5009 1.0
H H12 4 0.1345 0.1466 0.8687 1.0
H H13 4 0.1408 0.8723 0.4894 1.0
H H14 4 0.1529 0.8762 0.9778 1.0
H H15 4 0.1685 0.3147 0.6471 1.0
H H16 4 0.1708 0.2680 0.8804 1.0
H H17 4 0.1881 0.4540 0.4323 1.0
H H18 4 0.2074 0.0817 0.2699 1.0
H H19 4 0.2151 0.6097 0.3496 1.0
H H20 4 0.2232 0.1091 0.0634 1.0
H H21 4 0.2289 0.7522 0.9446 1.0
H H22 4 0.2393 0.4374 0.6115 1.0
C C23 4 0.0060 0.1377 0.9763 1.0
C C24 4 0.0078 0.6280 0.6090 1.0
C C25 4 0.0090 0.4155 0.7879 1.0
C C26 4 0.0257 0.4414 0.3341 1.0
C C27 4 0.0387 0.7285 0.1044 1.0
C C28 4 0.0424 0.4085 0.2642 1.0
C C29 4 0.0500 0.0796 0.4358 1.0
C C30 4 0.0757 0.2982 0.8507 1.0
C C31 4 0.0891 0.0007 0.4567 1.0
C C32 4 0.0916 0.6432 0.7975 1.0
C C33 4 0.1075 0.6095 0.8669 1.0
C C34 4 0.1346 0.7708 0.6749 1.0
C C35 4 0.1446 0.3716 0.8318 1.0
C C36 4 0.1516 0.5997 0.1007 1.0
C C37 4 0.1647 0.2101 0.4329 1.0
C C38 4 0.1958 0.6733 0.1216 1.0
C C39 4 0.2000 0.4320 0.3850 1.0
C C40 4 0.2005 0.8885 0.7389 1.0
C C41 4 0.2103 0.1360 0.4530 1.0
C C42 4 0.2235 0.1024 0.0094 1.0
C C43 4 0.2299 0.1828 0.2190 1.0
C C44 4 0.2363 0.3654 0.2443 1.0
N N45 4 0.2355 0.0220 0.9918 1.0
]
|
[0.223,0.228,0.211,0.211,0.286,0.286,0.232,0.232,0.283,0.188,0.188,0.236,0.248,0.287,0.287,0.239,0.552,0.552,0.292,0.292,1.0,0.758,0.639,0.638,0.534,0.534,0.465,0.462,0.441,0.397,0.396,0.298,0.269,0.257,0.256,0.246,0.208,0.208,0.206,0.205]
|
COD
|
2210812
|
C21H16FNO3
|
data_[H128C168N8O24F8]
loop_
_atom_type_symbol
_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 [P4_2/n]
_cell_length_a [19.1370]
_cell_length_b [19.1370]
_cell_length_c [9.4170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [H16C21NO3F]
_chemical_formula_sum '[H128 C168 N8 O24 F8]'
_cell_volume [3448.7386]
_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 0.0072 0.5822 0.5924 1.0
H H1 8 0.0121 0.0902 0.3188 1.0
H H2 8 0.0150 0.2107 0.3048 1.0
H H3 8 0.0241 0.9310 0.8507 1.0
H H4 8 0.0430 0.5493 0.2958 1.0
H H5 8 0.0479 0.3439 0.4386 1.0
H H6 8 0.0601 0.7113 0.6841 1.0
H H7 8 0.0750 0.7074 0.8476 1.0
H H8 8 0.0756 0.6616 0.3421 1.0
H H9 8 0.0781 0.8761 0.0383 1.0
H H10 8 0.0860 0.7778 0.7656 1.0
H H11 8 0.0921 0.8345 0.5081 1.0
H H12 8 0.0952 0.1249 0.5055 1.0
H H13 8 0.1341 0.2628 0.8976 1.0
H H14 8 0.1523 0.2732 0.3740 1.0
H H15 8 0.2346 0.2558 0.0873 1.0
C C16 8 0.0353 0.1120 0.2444 1.0
C C17 8 0.0365 0.1835 0.2357 1.0
C C18 8 0.0383 0.4036 0.6108 1.0
C C19 8 0.0455 0.2034 0.7053 1.0
C C20 8 0.0578 0.7365 0.7722 1.0
C C21 8 0.0687 0.0726 0.1426 1.0
C C22 8 0.0703 0.2143 0.1221 1.0
C C23 8 0.0714 0.3597 0.5189 1.0
C C24 8 0.0724 0.5727 0.2330 1.0
C C25 8 0.0916 0.6395 0.2605 1.0
C C26 8 0.1019 0.1054 0.0302 1.0
C C27 8 0.1035 0.1773 0.0162 1.0
C C28 8 0.1151 0.1865 0.7491 1.0
C C29 8 0.1359 0.6754 0.1657 1.0
C C30 8 0.1404 0.3379 0.5436 1.0
C C31 8 0.1417 0.2122 0.8920 1.0
C C32 8 0.1455 0.8446 0.3365 1.0
C C33 8 0.1557 0.7463 0.1844 1.0
C C34 8 0.1757 0.2919 0.4517 1.0
C C35 8 0.1979 0.7813 0.0925 1.0
C C36 8 0.2253 0.7432 0.9750 1.0
N N37 8 0.1175 0.8636 0.4613 1.0
O O38 8 0.0132 0.2443 0.8009 1.0
O O39 8 0.0158 0.1846 0.5950 1.0
O O40 8 0.1272 0.7779 0.3047 1.0
F F41 8 0.0714 0.2852 0.1165 1.0
]
|
[0.299,0.284,0.237,0.186,0.279,0.127,0.313,0.253,0.332,0.103,0.577,0.255,0.298,0.514,0.484,0.266,0.103,0.179,0.115,0.394,1.0,0.493,0.416,0.389,0.382,0.369,0.334,0.281,0.243,0.235,0.223,0.219,0.204,0.199,0.198,0.196,0.166,0.143,0.14,0.135]
|
COD
|
2010540
|
C36H32Cu2N8O8S4
|
data_[Cu4H64C72S8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2390]
_cell_length_b [15.6430]
_cell_length_c [14.9188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C18S2(NO)4]
_chemical_formula_sum '[Cu4 H64 C72 S8 N16 O16]'
_cell_volume [1956.4813]
_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 0.2272 0.6417 0.9432 1.0
H H1 4 0.0090 0.7070 0.7380 1.0
H H2 4 0.0390 0.0670 0.4190 1.0
H H3 4 0.1020 0.6000 0.0790 1.0
H H4 4 0.1160 0.5980 0.6320 1.0
H H5 4 0.1370 0.7220 0.5530 1.0
H H6 4 0.1570 0.0840 0.2530 1.0
H H7 4 0.1780 0.0280 0.0860 1.0
H H8 4 0.1940 0.2180 0.9100 1.0
H H9 4 0.2440 0.1230 0.3640 1.0
H H10 4 0.2680 0.0340 0.9690 1.0
H H11 4 0.3420 0.6880 0.8010 1.0
H H12 4 0.3580 0.7360 0.2500 1.0
H H13 4 0.3700 0.1660 0.2550 1.0
H H14 4 0.4170 0.0790 0.2540 1.0
H H15 4 0.4490 0.1790 0.9410 1.0
H H16 4 0.4990 0.6210 0.6880 1.0
C C17 4 0.0748 0.1145 0.5425 1.0
C C18 4 0.0911 0.1913 0.7720 1.0
C C19 4 0.1199 0.1591 0.6950 1.0
C C20 4 0.1489 0.5968 0.5834 1.0
C C21 4 0.1649 0.6709 0.5383 1.0
C C22 4 0.1868 0.5178 0.5565 1.0
C C23 4 0.2150 0.1987 0.8640 1.0
C C24 4 0.2203 0.6659 0.4656 1.0
C C25 4 0.2384 0.5114 0.4831 1.0
C C26 4 0.2528 0.5859 0.4372 1.0
C C27 4 0.2544 0.0856 0.3135 1.0
C C28 4 0.2679 0.5057 0.8494 1.0
C C29 4 0.2762 0.1335 0.7118 1.0
C C30 4 0.3016 0.7082 0.3505 1.0
C C31 4 0.3680 0.1733 0.8804 1.0
C C32 4 0.3902 0.1146 0.2902 1.0
C C33 4 0.3999 0.1410 0.8055 1.0
C C34 4 0.4544 0.6302 0.1214 1.0
S S35 4 0.2803 0.0956 0.6033 1.0
S S36 4 0.3160 0.5971 0.3424 1.0
N N37 4 0.0018 0.5973 0.0535 1.0
N N38 4 0.0086 0.1470 0.5972 1.0
N N39 4 0.2510 0.7349 0.4161 1.0
N N40 4 0.3397 0.7410 0.7925 1.0
O O41 4 0.2006 0.5210 0.9075 1.0
O O42 4 0.3317 0.5611 0.8208 1.0
O O43 4 0.3332 0.6488 0.1353 1.0
O O44 4 0.4508 0.6244 0.0364 1.0
]
|
[0.253,0.292,0.218,0.412,0.462,0.336,0.333,0.156,0.463,0.565,0.354,0.382,0.133,0.385,0.443,0.588,0.575,0.476,0.373,0.265,1.0,0.791,0.671,0.451,0.43,0.306,0.29,0.284,0.229,0.229,0.226,0.222,0.212,0.199,0.197,0.195,0.193,0.19,0.188,0.18]
|
COD
|
2012910
|
C32H46N6O12
|
data_[H46C32N6O12]
loop_
_atom_type_symbol
_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 [8.5183]
_cell_length_b [10.2278]
_cell_length_c [11.3272]
_cell_angle_alpha [66.6350]
_cell_angle_beta [71.3870]
_cell_angle_gamma [82.9760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C16(NO2)3]
_chemical_formula_sum '[H46 C32 N6 O12]'
_cell_volume [858.5444]
_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 0.1010 0.5186 0.5980 0.153
H H1 2 0.1100 0.6868 0.5142 0.153
H H2 2 0.1172 0.8614 0.5558 0.847
H H3 2 0.1356 0.7019 0.4715 0.847
H H4 2 0.1474 0.8693 0.2470 1.0
H H5 2 0.1531 0.5452 0.5779 0.847
H H6 2 0.1585 0.5468 0.3629 0.847
H H7 2 0.1599 0.8815 0.5040 0.153
H H8 2 0.1713 0.5838 0.3641 0.153
H H9 2 0.1759 0.8585 0.6480 0.153
H H10 2 0.1872 0.2609 0.3897 0.153
H H11 2 0.1954 0.4108 0.2671 0.153
H H12 2 0.2033 0.3903 0.2600 0.847
H H13 2 0.2047 0.2416 0.3820 0.847
H H14 2 0.2123 0.8908 0.9036 1.0
H H15 2 0.2235 0.9365 0.6054 0.847
H H16 2 0.2396 0.5873 0.6902 0.153
H H17 2 0.2483 0.6778 0.6888 0.847
H H18 2 0.2505 0.2742 0.9745 1.0
H H19 2 0.2814 0.3748 0.4863 0.153
H H20 2 0.2827 0.3614 0.4997 0.847
H H21 2 0.2883 0.2755 0.2392 0.153
H H22 2 0.2892 0.9379 0.4558 0.847
H H23 2 0.2976 0.9672 0.5136 0.153
H H24 2 0.3136 0.2615 0.2317 0.847
H H25 2 0.3299 0.6338 0.2968 0.847
H H26 2 0.3374 0.6540 0.3477 0.153
H H27 2 0.3916 0.4980 0.8053 0.153
H H28 2 0.3984 0.4842 0.7941 0.847
H H29 2 0.4018 0.7769 0.7051 0.153
H H30 2 0.4164 0.5757 0.8756 0.847
H H31 2 0.4220 0.7265 0.4222 0.847
H H32 2 0.4277 0.7803 0.4502 0.153
H H33 2 0.4389 0.4505 0.4327 0.153
H H34 2 0.4397 0.4426 0.4470 0.847
H H35 2 0.4427 0.5502 0.1511 0.153
H H36 2 0.4461 0.1681 0.4658 0.847
H H37 2 0.4497 0.5783 0.8803 0.153
H H38 2 0.4506 0.5447 0.1436 0.847
H H39 2 0.4514 0.8239 0.6817 0.847
H H40 2 0.4538 0.1578 0.4309 0.153
H H41 2 0.4745 0.0747 0.7934 1.0
C C42 2 0.0132 0.2071 0.0243 1.0
C C43 2 0.0513 0.0291 0.8130 1.0
C C44 2 0.1020 0.9021 0.8984 1.0
C C45 2 0.1124 0.9567 0.1903 1.0
C C46 2 0.1709 0.1511 0.7186 1.0
C C47 2 0.1755 0.1964 0.0279 1.0
C C48 2 0.1773 0.5991 0.5344 0.153
C C49 2 0.2118 0.6204 0.4919 0.847
C C50 2 0.2252 0.0682 0.1120 1.0
C C51 2 0.2295 0.8821 0.5497 0.847
C C52 2 0.2370 0.8766 0.5540 0.153
C C53 2 0.2570 0.3240 0.3020 0.153
C C54 2 0.2581 0.5747 0.4077 0.153
C C55 2 0.2592 0.5636 0.3807 0.847
C C56 2 0.2717 0.3089 0.2958 0.847
C C57 2 0.3217 0.7412 0.6003 0.847
C C58 2 0.3601 0.7565 0.5463 0.153
C C59 2 0.3986 0.0551 0.1209 1.0
C C60 2 0.4120 0.3630 0.3200 0.153
C C61 2 0.4175 0.3611 0.3170 0.847
C C62 2 0.4740 0.7570 0.6260 0.153
C C63 2 0.4772 0.5286 0.8141 0.847
C C64 2 0.4813 0.7698 0.6221 0.847
C C65 2 0.4880 0.5310 0.8160 0.153
N N66 2 0.0388 0.6582 0.0668 1.0
N N67 2 0.2928 0.6132 0.5996 0.153
N N68 2 0.3470 0.4420 0.4100 0.153
N N69 2 0.3518 0.4264 0.4239 0.847
N N70 2 0.3602 0.6667 0.5056 0.847
O O71 2 0.0613 0.4405 0.8689 1.0
O O72 2 0.1157 0.2557 0.6390 1.0
O O73 2 0.1780 0.6518 0.0759 1.0
O O74 2 0.3170 0.1391 0.7222 1.0
O O75 2 0.4308 0.9263 0.1982 1.0
O O76 2 0.4957 0.1519 0.0653 1.0
]
|
[0.293,0.235,0.226,0.228,0.259,0.215,0.311,0.524,0.526,0.405,0.329,0.178,0.437,0.474,0.344,0.402,0.113,0.276,0.169,0.376,1.0,0.332,0.321,0.316,0.238,0.222,0.204,0.169,0.162,0.142,0.133,0.103,0.1,0.097,0.09,0.084,0.083,0.08,0.077,0.075]
|
COD
|
2231469
|
C52H40CuN2O4P4
|
data_[Cu2P8H80C104N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5917]
_cell_length_b [25.8793]
_cell_length_c [10.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuP4H40C52(NO2)2]
_chemical_formula_sum '[Cu2 P8 H80 C104 N4 O8]'
_cell_volume [2231.7277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.5000 1.0
P P1 4 0.2746 0.5906 0.9672 1.0
P P2 4 0.3821 0.0855 0.2656 1.0
H H3 4 0.0168 0.7402 0.9284 1.0
H H4 4 0.0170 0.1543 0.7390 1.0
H H5 4 0.0223 0.5044 0.7035 1.0
H H6 4 0.0319 0.7017 0.2729 1.0
H H7 4 0.0723 0.0696 0.9751 1.0
H H8 4 0.0918 0.5431 0.0661 1.0
H H9 4 0.1359 0.1273 0.3089 1.0
H H10 4 0.1580 0.5621 0.3271 1.0
H H11 4 0.1606 0.2438 0.9926 1.0
H H12 4 0.1791 0.0494 0.4882 1.0
H H13 4 0.2425 0.5894 0.6868 1.0
H H14 4 0.2899 0.1599 0.7931 1.0
H H15 4 0.2944 0.6493 0.5561 1.0
H H16 4 0.3259 0.1695 0.0709 1.0
H H17 4 0.3683 0.1085 0.6653 1.0
H H18 4 0.3833 0.6955 0.0112 1.0
H H19 4 0.3866 0.7316 0.6505 1.0
H H20 4 0.4276 0.7442 0.3750 1.0
H H21 4 0.4366 0.5625 0.5330 1.0
H H22 4 0.4674 0.5028 0.2880 1.0
C C23 4 0.0148 0.5671 0.9936 1.0
C C24 4 0.0417 0.1952 0.1962 1.0
C C25 4 0.0493 0.1331 0.6875 1.0
C C26 4 0.0503 0.2294 0.1037 1.0
C C27 4 0.0646 0.5986 0.9202 1.0
C C28 4 0.0902 0.0039 0.8814 1.0
C C29 4 0.1410 0.1509 0.2443 1.0
C C30 4 0.1458 0.0708 0.5386 1.0
C C31 4 0.1465 0.0427 0.9874 1.0
C C32 4 0.1557 0.2200 0.0568 1.0
C C33 4 0.1974 0.5353 0.3991 1.0
C C34 4 0.2115 0.1365 0.7195 1.0
C C35 4 0.2475 0.1412 0.1981 1.0
C C36 4 0.2538 0.1761 0.1034 1.0
C C37 4 0.2583 0.1057 0.6443 1.0
C C38 4 0.2814 0.6231 0.7261 1.0
C C39 4 0.3085 0.6368 0.8626 1.0
C C40 4 0.3113 0.0424 0.1118 1.0
C C41 4 0.3115 0.6586 0.6484 1.0
C C42 4 0.3587 0.6262 0.2416 1.0
C C43 4 0.3625 0.5357 0.5217 1.0
C C44 4 0.3640 0.6861 0.9181 1.0
C C45 4 0.3661 0.7074 0.7045 1.0
C C46 4 0.3915 0.7218 0.8379 1.0
C C47 4 0.4089 0.6018 0.1568 1.0
C C48 4 0.4196 0.0031 0.1281 1.0
N N49 4 0.3235 0.6461 0.3157 1.0
O O50 4 0.2931 0.5364 0.9222 1.0
O O51 4 0.3696 0.0597 0.3856 1.0
]
|
[0.452,0.221,0.425,0.694,0.232,0.662,0.565,0.211,0.133,0.467,0.692,0.182,0.468,0.619,0.353,0.389,0.52,0.775,0.745,0.437,1.0,0.746,0.691,0.677,0.664,0.557,0.547,0.546,0.537,0.536,0.509,0.508,0.478,0.464,0.458,0.454,0.451,0.45,0.427,0.388]
|
COD
|
2016288
|
C14H16BrNO
|
data_[H64C56Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2867]
_cell_length_b [8.2416]
_cell_length_c [12.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14BrNO]
_chemical_formula_sum '[H64 C56 Br4 N4 O4]'
_cell_volume [1287.5795]
_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 0.0610 0.6578 0.9867 1.0
H H1 4 0.0924 0.1983 0.1691 1.0
H H2 4 0.1323 0.0076 0.3709 1.0
H H3 4 0.1501 0.5409 0.0555 1.0
H H4 4 0.1703 0.6947 0.6214 1.0
H H5 4 0.1752 0.6725 0.8563 1.0
H H6 4 0.1870 0.6275 0.5096 1.0
H H7 4 0.2431 0.1425 0.0882 1.0
H H8 4 0.2920 0.0295 0.8873 1.0
H H9 4 0.3101 0.0561 0.3666 1.0
H H10 4 0.3145 0.0463 0.4906 1.0
H H11 4 0.3403 0.6531 0.1277 1.0
H H12 4 0.3540 0.6550 0.6416 1.0
H H13 4 0.4341 0.6670 0.5097 1.0
H H14 4 0.4409 0.0804 0.8029 1.0
H H15 4 0.4564 0.5654 0.8139 1.0
C C16 4 0.1410 0.6325 0.0051 1.0
C C17 4 0.1633 0.2424 0.1963 1.0
C C18 4 0.1796 0.1599 0.7848 1.0
C C19 4 0.1815 0.5794 0.9054 1.0
C C20 4 0.2015 0.7211 0.5582 1.0
C C21 4 0.2529 0.2106 0.1484 1.0
C C22 4 0.2822 0.0948 0.8257 1.0
C C23 4 0.3011 0.5178 0.9248 1.0
C C24 4 0.3256 0.7417 0.5908 1.0
C C25 4 0.3568 0.2239 0.6864 1.0
C C26 4 0.3704 0.1260 0.7759 1.0
C C27 4 0.3873 0.6488 0.9331 1.0
C C28 4 0.4485 0.2417 0.1268 1.0
C C29 4 0.4637 0.6467 0.8668 1.0
Br Br30 4 0.0582 0.1195 0.8526 1.0
N N31 4 0.3872 0.7368 0.5049 1.0
O O32 4 0.4388 0.1182 0.0691 1.0
]
|
[0.223,0.193,0.227,0.514,0.288,0.706,0.413,0.436,0.312,0.705,0.536,0.333,0.274,0.395,0.771,0.541,0.286,0.261,0.504,0.163,1.0,0.545,0.455,0.412,0.398,0.398,0.332,0.311,0.279,0.25,0.248,0.239,0.236,0.228,0.22,0.215,0.215,0.212,0.211,0.204]
|
COD
|
2223917
|
C32H32N2O3S
|
data_[H128C128S4N8O12]
loop_
_atom_type_symbol
_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 [21.5063]
_cell_length_b [11.6188]
_cell_length_c [10.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H32C32SN2O3]
_chemical_formula_sum '[H128 C128 S4 N8 O12]'
_cell_volume [2661.4607]
_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 0.1897 0.3150 1.0
H H1 4 0.0122 0.6892 0.4497 1.0
H H2 4 0.0236 0.0653 0.3568 1.0
H H3 4 0.0388 0.5600 0.6124 1.0
H H4 4 0.0577 0.1728 0.4230 1.0
H H5 4 0.0602 0.1431 0.8308 1.0
H H6 4 0.0900 0.7246 0.8539 1.0
H H7 4 0.1037 0.5236 0.2648 1.0
H H8 4 0.1437 0.5203 0.6817 1.0
H H9 4 0.1546 0.1747 0.1016 1.0
H H10 4 0.1626 0.6190 0.1220 1.0
H H11 4 0.1731 0.5435 0.9236 1.0
H H12 4 0.1899 0.1732 0.4140 1.0
H H13 4 0.1962 0.7229 0.8091 1.0
H H14 4 0.2213 0.6029 0.5832 1.0
H H15 4 0.2270 0.1540 0.8501 1.0
H H16 4 0.2447 0.6888 0.3770 1.0
H H17 4 0.2557 0.0461 0.3009 1.0
H H18 4 0.2727 0.6828 0.0441 1.0
H H19 4 0.2834 0.0470 0.5673 1.0
H H20 4 0.2968 0.0013 0.8694 1.0
H H21 4 0.3105 0.2197 0.6791 1.0
H H22 4 0.3222 0.0688 0.3806 1.0
H H23 4 0.3725 0.5143 0.5441 1.0
H H24 4 0.3800 0.1277 0.1974 1.0
H H25 4 0.3878 0.6825 0.1723 1.0
H H26 4 0.4288 0.5744 0.3454 1.0
H H27 4 0.4316 0.0719 0.4459 1.0
H H28 4 0.4631 0.2136 0.8531 1.0
H H29 4 0.4656 0.1037 0.9382 1.0
H H30 4 0.4702 0.1801 0.6197 1.0
H H31 4 0.4762 0.6373 0.6268 1.0
C C32 4 0.0371 0.1427 0.3447 1.0
C C33 4 0.0541 0.6718 0.4765 1.0
C C34 4 0.0701 0.5950 0.5741 1.0
C C35 4 0.0877 0.1466 0.7717 1.0
C C36 4 0.1010 0.7229 0.4186 1.0
C C37 4 0.1027 0.2480 0.2223 1.0
C C38 4 0.1142 0.0467 0.7320 1.0
C C39 4 0.1328 0.5705 0.6147 1.0
C C40 4 0.1446 0.2452 0.1345 1.0
C C41 4 0.1563 0.0485 0.6442 1.0
C C42 4 0.1640 0.6966 0.4559 1.0
C C43 4 0.1718 0.1551 0.5948 1.0
C C44 4 0.1794 0.6204 0.5558 1.0
C C45 4 0.2081 0.5514 0.9921 1.0
C C46 4 0.2148 0.7484 0.3906 1.0
C C47 4 0.2161 0.1643 0.4957 1.0
C C48 4 0.2497 0.6533 0.9654 1.0
C C49 4 0.2516 0.0513 0.4925 1.0
C C50 4 0.2576 0.1492 0.9203 1.0
C C51 4 0.2610 0.2340 0.0123 1.0
C C52 4 0.2831 0.0267 0.3776 1.0
C C53 4 0.2995 0.0570 0.9320 1.0
C C54 4 0.3075 0.2245 0.1166 1.0
C C55 4 0.3449 0.0478 0.0358 1.0
C C56 4 0.3491 0.1326 0.1278 1.0
C C57 4 0.4044 0.6098 0.1617 1.0
C C58 4 0.4052 0.5654 0.0422 1.0
C C59 4 0.4288 0.5444 0.2653 1.0
C C60 4 0.4304 0.0430 0.5261 1.0
C C61 4 0.4533 0.0651 0.7518 1.0
C C62 4 0.4538 0.1073 0.6305 1.0
C C63 4 0.4788 0.1364 0.8642 1.0
S S64 4 0.3681 0.6413 0.9095 1.0
N N65 4 0.1842 0.5558 0.1118 1.0
N N66 4 0.2944 0.5995 0.8874 1.0
O O67 4 0.0799 0.1433 0.2545 1.0
O O68 4 0.3673 0.7385 0.4394 1.0
O O69 4 0.3951 0.6029 0.8027 1.0
]
|
[0.218,0.251,0.579,0.399,0.495,0.261,0.408,0.374,0.475,0.235,0.294,0.576,0.092,0.573,0.633,0.393,0.125,0.923,0.272,0.742,1.0,0.439,0.423,0.401,0.387,0.341,0.301,0.3,0.281,0.271,0.27,0.249,0.238,0.233,0.226,0.204,0.197,0.16,0.156,0.152]
|
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