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
|
2205895
|
C26H30Br2N2NiO2
|
data_[Ni8H240C208Br16N16O16]
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
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 [Pbca]
_cell_length_a [13.6090]
_cell_length_b [25.1640]
_cell_length_c [14.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH30C26Br2(NO)2]
_chemical_formula_sum '[Ni8 H240 C208 Br16 N16 O16]'
_cell_volume [5129.6615]
_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
[
Ni Ni0 8 0.0802 0.1926 0.1408 1.0
H H1 8 0.0028 0.5132 0.4087 1.0
H H2 8 0.0034 0.1020 0.4391 1.0
H H3 8 0.0070 0.1308 0.5322 1.0
H H4 8 0.0098 0.0855 0.2142 1.0
H H5 8 0.0141 0.6118 0.4546 1.0
H H6 8 0.0272 0.6829 0.1322 1.0
H H7 8 0.0273 0.7307 0.9600 1.0
H H8 8 0.0313 0.5972 0.6868 1.0
H H9 8 0.0478 0.7386 0.5494 1.0
H H10 8 0.0624 0.5025 0.2652 1.0
H H11 8 0.0809 0.5929 0.2223 1.0
H H12 8 0.0943 0.1526 0.7755 1.0
H H13 8 0.0983 0.0218 0.9125 1.0
H H14 8 0.1039 0.5443 0.5245 1.0
H H15 8 0.1081 0.6731 0.0594 1.0
H H16 8 0.1120 0.2478 0.4032 1.0
H H17 8 0.1170 0.6348 0.4819 1.0
H H18 8 0.1428 0.1476 0.3929 1.0
H H19 8 0.1490 0.1947 0.5655 1.0
H H20 8 0.1654 0.0029 0.5698 1.0
H H21 8 0.1656 0.5245 0.2940 1.0
H H22 8 0.1663 0.1166 0.4812 1.0
H H23 8 0.1752 0.6259 0.3372 1.0
H H24 8 0.1815 0.7035 0.2810 1.0
H H25 8 0.1913 0.5521 0.4574 1.0
H H26 8 0.1974 0.1845 0.9152 1.0
H H27 8 0.2166 0.6085 0.8868 1.0
H H28 8 0.2266 0.7124 0.7365 1.0
H H29 8 0.2271 0.2049 0.4902 1.0
H H30 8 0.2440 0.0429 0.1710 1.0
C C31 8 0.0108 0.7325 0.0230 1.0
C C32 8 0.0134 0.2173 0.7395 1.0
C C33 8 0.0211 0.1348 0.4691 1.0
C C34 8 0.0300 0.1648 0.7709 1.0
C C35 8 0.0387 0.6801 0.0685 1.0
C C36 8 0.0449 0.6316 0.7056 1.0
C C37 8 0.0614 0.5840 0.2828 1.0
C C38 8 0.0734 0.5135 0.3997 1.0
C C39 8 0.0841 0.6097 0.4430 1.0
C C40 8 0.0865 0.7345 0.7637 1.0
C C41 8 0.0954 0.5274 0.3044 1.0
C C42 8 0.0975 0.2430 0.4667 1.0
C C43 8 0.1040 0.6244 0.3464 1.0
C C44 8 0.1163 0.7127 0.2911 1.0
C C45 8 0.1204 0.5535 0.4635 1.0
C C46 8 0.1283 0.1456 0.4562 1.0
C C47 8 0.1410 0.6492 0.7095 1.0
C C48 8 0.1581 0.1978 0.5015 1.0
C C49 8 0.1619 0.7004 0.7365 1.0
C C50 8 0.1802 0.1751 0.9732 1.0
C C51 8 0.1818 0.5486 0.9687 1.0
C C52 8 0.1939 0.5293 0.0537 1.0
C C53 8 0.2097 0.1068 0.0945 1.0
C C54 8 0.2199 0.1253 0.0058 1.0
C C55 8 0.2246 0.5958 0.9447 1.0
C C56 8 0.2473 0.5571 0.1142 1.0
Br Br57 8 0.1056 0.5102 0.8840 1.0
Br Br58 8 0.2427 0.6012 0.6774 1.0
N N59 8 0.0618 0.6778 0.3279 1.0
N N60 8 0.1245 0.2076 0.0148 1.0
O O61 8 0.0894 0.2473 0.7188 1.0
O O62 8 0.1661 0.1331 0.1592 1.0
]
|
[0.258,0.396,0.399,0.308,0.256,0.176,0.356,0.245,0.402,0.204,0.298,0.231,0.301,0.399,0.223,0.153,0.497,0.377,0.27,0.5,1.0,0.781,0.768,0.744,0.624,0.573,0.556,0.542,0.539,0.538,0.526,0.513,0.508,0.491,0.403,0.4,0.356,0.35,0.342,0.335]
|
COD
|
2215847
|
C17H12N2O4
|
data_[H24C34N4O8]
loop_
_atom_type_symbol
_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 [7.6661]
_cell_length_b [8.1331]
_cell_length_c [12.3871]
_cell_angle_alpha [95.9790]
_cell_angle_beta [105.3890]
_cell_angle_gamma [100.7490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C17(NO2)2]
_chemical_formula_sum '[H24 C34 N4 O8]'
_cell_volume [721.8793]
_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 0.0118 0.8280 0.7526 1.0
H H1 2 0.1245 0.4210 0.0255 1.0
H H2 2 0.1268 0.8888 0.9917 1.0
H H3 2 0.1815 0.8231 0.1109 1.0
H H4 2 0.1864 0.5261 0.2154 1.0
H H5 2 0.2204 0.2687 0.8675 1.0
H H6 2 0.2391 0.2122 0.6403 1.0
H H7 2 0.2825 0.1204 0.3222 1.0
H H8 2 0.2857 0.0059 0.0972 1.0
H H9 2 0.4079 0.1396 0.5170 1.0
H H10 2 0.4387 0.1427 0.8164 1.0
H H11 2 0.4665 0.5073 0.3469 1.0
C C12 2 0.0146 0.2352 0.5150 1.0
C C13 2 0.0382 0.1803 0.3271 1.0
C C14 2 0.0638 0.7769 0.6012 1.0
C C15 2 0.1888 0.2042 0.5606 1.0
C C16 2 0.2135 0.1496 0.3717 1.0
C C17 2 0.2292 0.8890 0.0589 1.0
C C18 2 0.2371 0.4128 0.0777 1.0
C C19 2 0.2595 0.7650 0.6563 1.0
C C20 2 0.2735 0.4753 0.1900 1.0
C C21 2 0.2882 0.1611 0.4874 1.0
C C22 2 0.3316 0.2650 0.9230 1.0
C C23 2 0.3640 0.3363 0.0380 1.0
C C24 2 0.3720 0.8114 0.0235 1.0
C C25 2 0.4350 0.6079 0.7690 1.0
C C26 2 0.4409 0.4645 0.2687 1.0
C C27 2 0.4602 0.1919 0.8931 1.0
C C28 2 0.4666 0.6751 0.8845 1.0
N N29 2 0.0880 0.7161 0.4069 1.0
N N30 2 0.3362 0.7478 0.9154 1.0
O O31 2 0.0332 0.7353 0.3078 1.0
O O32 2 0.2246 0.6582 0.4450 1.0
O O33 2 0.2649 0.6148 0.6923 1.0
O O34 2 0.3913 0.8800 0.6735 1.0
]
|
[0.301,0.278,0.25,0.565,0.18,0.314,0.344,0.374,0.622,0.379,0.461,0.629,0.437,0.251,0.549,0.912,0.161,0.446,0.405,0.456,1.0,0.572,0.325,0.179,0.178,0.149,0.132,0.112,0.104,0.102,0.102,0.095,0.087,0.085,0.082,0.08,0.08,0.078,0.077,0.077]
|
COD
|
2223783
|
C16H24Cl6CuN8O4
|
data_[Cu4H96C64N32Cl24.0O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.2910]
_cell_length_b [6.4759]
_cell_length_c [20.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH24C16N8(Cl3O2)2]
_chemical_formula_sum '[Cu4 H96 C64 N32 Cl24.0 O16]'
_cell_volume [2666.3360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.2059 0.7500 1.0
H H1 8 0.0157 0.0379 0.1328 1.0
H H2 8 0.0346 0.1871 0.6225 1.0
H H3 8 0.0667 0.1900 0.2584 1.0
H H4 8 0.0962 0.3096 0.1704 1.0
H H5 8 0.1156 0.3892 0.7337 1.0
H H6 8 0.1183 0.0629 0.3299 1.0
H H7 8 0.1439 0.2598 0.6449 1.0
H H8 8 0.1485 0.2915 0.8147 1.0
H H9 8 0.1678 0.2629 0.1840 1.0
H H10 8 0.1967 0.0814 0.6687 1.0
H H11 8 0.2277 0.0139 0.8500 1.0
H H12 8 0.2470 0.0670 0.2924 1.0
C C13 8 0.0520 0.0620 0.6523 1.0
C C14 8 0.0599 0.4370 0.8759 1.0
C C15 8 0.1023 0.0882 0.2769 1.0
C C16 8 0.1155 0.4928 0.9581 1.0
C C17 8 0.1318 0.2073 0.1894 1.0
C C18 8 0.1319 0.2613 0.7620 1.0
C C19 8 0.1605 0.1336 0.6743 1.0
C C20 8 0.2104 0.0132 0.2968 1.0
N N21 8 0.0748 0.1093 0.7331 1.0
N N22 8 0.1059 0.0194 0.1440 1.0
N N23 8 0.1574 0.1697 0.2701 1.0
N N24 8 0.1870 0.1811 0.7547 1.0
Cl Cl25 8 0.0839 0.2990 0.4873 0.251
Cl Cl26 8 0.1398 0.2802 0.0194 0.251
Cl Cl27 8 0.1851 0.4300 0.4518 0.251
Cl Cl28 8 0.1084 0.6786 0.5200 0.749
Cl Cl29 8 0.1139 0.2478 0.4802 0.749
Cl Cl30 8 0.1969 0.4548 0.9700 0.749
O O31 8 0.0162 0.4397 0.3391 1.0
O O32 8 0.0666 0.2580 0.8556 1.0
]
|
[0.223,0.177,0.55,0.453,0.667,0.705,0.274,0.398,0.721,0.61,0.699,0.883,0.769,0.841,0.424,0.213,0.465,0.489,0.318,0.574,1.0,0.685,0.67,0.474,0.466,0.396,0.381,0.364,0.323,0.268,0.254,0.25,0.239,0.239,0.222,0.217,0.213,0.209,0.192,0.189]
|
COD
|
2229214
|
C26H28O3Si
|
data_[Si2H56C52O6]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8210]
_cell_length_b [11.0810]
_cell_length_c [12.0250]
_cell_angle_alpha [98.8030]
_cell_angle_beta [112.1510]
_cell_angle_gamma [101.7910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SiH28C26O3]
_chemical_formula_sum '[Si2 H56 C52 O6]'
_cell_volume [1147.6364]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0528 0.3307 0.7662 1.0
H H1 2 0.0270 0.7499 0.6447 1.0
H H2 2 0.0312 0.5086 0.6170 1.0
H H3 2 0.0613 0.8524 0.9224 1.0
H H4 2 0.0816 0.6034 0.8363 1.0
H H5 2 0.1151 0.7642 0.0916 1.0
H H6 2 0.1298 0.5466 0.1332 1.0
H H7 2 0.1442 0.4351 0.5899 1.0
H H8 2 0.1800 0.9689 0.4047 1.0
H H9 2 0.1840 0.1291 0.1837 1.0
H H10 2 0.1955 0.1833 0.4161 1.0
H H11 2 0.2037 0.5858 0.6497 1.0
H H12 2 0.2115 0.7442 0.4748 1.0
H H13 2 0.2195 0.5823 0.9486 1.0
H H14 2 0.2554 0.6739 0.8663 1.0
H H15 2 0.3220 0.2867 0.9493 1.0
H H16 2 0.3558 0.3973 0.7669 1.0
H H17 2 0.3665 0.5072 0.2146 1.0
H H18 2 0.3764 0.2007 0.1200 1.0
H H19 2 0.3891 0.9452 0.0841 1.0
H H20 2 0.3951 0.4711 0.9054 1.0
H H21 2 0.4012 0.8045 0.0914 1.0
H H22 2 0.4176 0.9917 0.3106 1.0
H H23 2 0.4179 0.5495 0.8094 1.0
H H24 2 0.4266 0.8492 0.3114 1.0
H H25 2 0.4379 0.0327 0.5860 1.0
H H26 2 0.4498 0.7042 0.5562 1.0
H H27 2 0.4727 0.4139 0.5748 1.0
H H28 2 0.4813 0.1033 0.9434 1.0
C C29 2 0.0147 0.7712 0.0492 1.0
C C30 2 0.0170 0.1763 0.0515 1.0
C C31 2 0.0325 0.8370 0.6473 1.0
C C32 2 0.0501 0.0970 0.6565 1.0
C C33 2 0.0885 0.9943 0.3817 1.0
C C34 2 0.0978 0.2720 0.9097 1.0
C C35 2 0.0980 0.1229 0.3877 1.0
C C36 2 0.1375 0.5049 0.6466 1.0
C C37 2 0.1450 0.6511 0.2949 1.0
C C38 2 0.1623 0.1654 0.1145 1.0
C C39 2 0.1727 0.9287 0.6867 1.0
C C40 2 0.1812 0.0554 0.6897 1.0
C C41 2 0.1862 0.5957 0.8649 1.0
C C42 2 0.1895 0.4821 0.7763 1.0
C C43 2 0.1943 0.5795 0.2193 1.0
C C44 2 0.2426 0.6963 0.4211 1.0
C C45 2 0.2433 0.2591 0.9752 1.0
C C46 2 0.2760 0.2073 0.0766 1.0
C C47 2 0.3300 0.9211 0.7302 1.0
C C48 2 0.3351 0.5558 0.2676 1.0
C C49 2 0.3543 0.4743 0.8183 1.0
C C50 2 0.3847 0.6724 0.4700 1.0
C C51 2 0.4303 0.6023 0.3925 1.0
C C52 2 0.4315 0.0565 0.7571 1.0
C C53 2 0.4598 0.8930 0.1067 1.0
C C54 2 0.4864 0.9374 0.3271 1.0
O O55 2 0.0621 0.2226 0.6591 1.0
O O56 2 0.3247 0.1340 0.7276 1.0
O O57 2 0.3792 0.8294 0.7436 1.0
]
|
[0.249,0.313,0.151,0.246,0.21,0.201,0.183,0.253,0.229,0.219,0.227,0.343,0.267,0.318,0.468,0.627,0.381,0.485,0.45,0.113,1.0,0.892,0.791,0.787,0.764,0.721,0.69,0.682,0.666,0.662,0.58,0.569,0.565,0.534,0.464,0.433,0.387,0.384,0.375,0.369]
|
COD
|
2202555
|
C16H22N4O10
|
data_[H88C64N16O40]
loop_
_atom_type_symbol
_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 [7.0910]
_cell_length_b [12.2130]
_cell_length_c [22.3170]
_cell_angle_alpha [84.7200]
_cell_angle_beta [89.4700]
_cell_angle_gamma [89.1700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C8N2O5]
_chemical_formula_sum '[H88 C64 N16 O40]'
_cell_volume [1924.2419]
_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 0.0295 0.8380 0.0285 1.0
H H1 2 0.0373 0.1733 0.7363 1.0
H H2 2 0.0373 0.3147 0.2581 1.0
H H3 2 0.0500 0.7364 0.9251 1.0
H H4 2 0.0507 0.0909 0.6471 1.0
H H5 2 0.0526 0.3910 0.3492 1.0
H H6 2 0.0533 0.3485 0.4948 1.0
H H7 2 0.0550 0.9380 0.4442 1.0
H H8 2 0.0825 0.2506 0.5360 1.0
H H9 2 0.1015 0.3436 0.9576 1.0
H H10 2 0.1054 0.1382 0.0266 1.0
H H11 2 0.1160 0.8940 0.5051 1.0
H H12 2 0.1619 0.6991 0.9775 1.0
H H13 2 0.1925 0.8074 0.9465 1.0
H H14 2 0.1982 0.3467 0.5406 1.0
H H15 2 0.2055 0.6013 0.1719 1.0
H H16 2 0.2094 0.2312 0.4422 1.0
H H17 2 0.2133 0.6792 0.2630 1.0
H H18 2 0.2134 0.8923 0.8270 1.0
H H19 2 0.2200 0.7030 0.5731 1.0
H H20 2 0.2268 0.8104 0.7373 1.0
H H21 2 0.2382 0.2485 0.9418 1.0
H H22 2 0.2460 0.5900 0.5651 1.0
H H23 2 0.2595 0.3568 0.0440 1.0
H H24 2 0.2711 0.1663 0.2290 1.0
H H25 2 0.2795 0.3175 0.7525 1.0
H H26 2 0.2814 0.0822 0.1399 1.0
H H27 2 0.2855 0.4018 0.8417 1.0
H H28 2 0.2890 0.5780 0.0638 1.0
H H29 2 0.3421 0.1275 0.5276 1.0
H H30 2 0.3469 0.3260 0.4539 1.0
H H31 2 0.3534 0.8176 0.4486 1.0
H H32 2 0.3680 0.6890 0.0755 1.0
H H33 2 0.3726 0.2586 0.0368 1.0
H H34 2 0.3917 0.7098 0.4797 1.0
H H35 2 0.4026 0.3579 0.9969 1.0
H H36 2 0.4230 0.8910 0.0040 1.0
H H37 2 0.4502 0.5983 0.6613 1.0
H H38 2 0.4591 0.8871 0.3195 1.0
H H39 2 0.4663 0.8041 0.2306 1.0
H H40 2 0.4714 0.6805 0.7510 1.0
H H41 2 0.4773 0.1451 0.4717 1.0
H H42 2 0.4920 0.0740 0.0501 1.0
H H43 2 0.4987 0.7468 0.4259 1.0
C C44 2 0.0350 0.1956 0.0031 1.0
C C45 2 0.0739 0.3873 0.2590 1.0
C C46 2 0.0747 0.1000 0.7361 1.0
C C47 2 0.0816 0.4326 0.3134 1.0
C C48 2 0.0831 0.0508 0.6830 1.0
C C49 2 0.1124 0.3959 0.1470 1.0
C C50 2 0.1205 0.4494 0.2057 1.0
C C51 2 0.1223 0.0391 0.7887 1.0
C C52 2 0.1335 0.5415 0.3133 1.0
C C53 2 0.1397 0.9416 0.6829 1.0
C C54 2 0.1469 0.8853 0.6256 1.0
C C55 2 0.1725 0.2798 0.9746 1.0
C C56 2 0.1738 0.5595 0.2074 1.0
C C57 2 0.1794 0.6062 0.2616 1.0
C C58 2 0.1804 0.9316 0.7909 1.0
C C59 2 0.1881 0.8835 0.7371 1.0
C C60 2 0.2766 0.2647 0.4732 1.0
C C61 2 0.3109 0.0935 0.2288 1.0
C C62 2 0.3153 0.3906 0.7520 1.0
C C63 2 0.3172 0.0430 0.1758 1.0
C C64 2 0.3204 0.4402 0.8055 1.0
C C65 2 0.3579 0.3918 0.6409 1.0
C C66 2 0.3631 0.4490 0.6978 1.0
C C67 2 0.3647 0.0336 0.2815 1.0
C C68 2 0.3766 0.9342 0.1759 1.0
C C69 2 0.3785 0.5482 0.8036 1.0
C C70 2 0.3850 0.8784 0.1188 1.0
C C71 2 0.4122 0.1823 0.5026 1.0
C C72 2 0.4196 0.5586 0.6976 1.0
C C73 2 0.4235 0.9259 0.2835 1.0
C C74 2 0.4279 0.8773 0.2302 1.0
C C75 2 0.4304 0.6085 0.7508 1.0
N N76 2 0.1063 0.7571 0.9576 1.0
N N77 2 0.1115 0.0913 0.8457 1.0
N N78 2 0.1391 0.3068 0.5153 1.0
N N79 2 0.1401 0.5910 0.3707 1.0
N N80 2 0.3166 0.3171 0.0174 1.0
N N81 2 0.3596 0.0868 0.3385 1.0
N N82 2 0.3848 0.6016 0.8600 1.0
N N83 2 0.4430 0.7678 0.4589 1.0
O O84 2 0.0421 0.3023 0.1480 1.0
O O85 2 0.0692 0.1883 0.8435 1.0
O O86 2 0.0940 0.9382 0.5779 1.0
O O87 2 0.1012 0.8816 0.4657 1.0
O O88 2 0.1331 0.6909 0.3698 1.0
O O89 2 0.1428 0.0347 0.8927 1.0
O O90 2 0.1533 0.5309 0.4174 1.0
O O91 2 0.1802 0.4486 0.1008 1.0
O O92 2 0.2068 0.7903 0.6293 1.0
O O93 2 0.2110 0.6496 0.5456 1.0
O O94 2 0.3158 0.1829 0.3364 1.0
O O95 2 0.3178 0.4463 0.5924 1.0
O O96 2 0.3341 0.5491 0.9063 1.0
O O97 2 0.3369 0.6364 0.0444 1.0
O O98 2 0.3498 0.9360 0.0700 1.0
O O99 2 0.3910 0.2923 0.6449 1.0
O O100 2 0.4007 0.0315 0.3848 1.0
O O101 2 0.4250 0.7793 0.1232 1.0
O O102 2 0.4412 0.6969 0.8585 1.0
O O103 2 0.4576 0.8708 0.9642 1.0
]
|
[0.187,0.181,0.326,0.573,0.178,0.187,0.307,0.922,0.676,0.304,0.177,0.611,0.618,0.838,0.381,0.929,0.739,0.391,0.923,0.437,1.0,0.943,0.644,0.471,0.219,0.205,0.199,0.181,0.162,0.151,0.129,0.129,0.124,0.107,0.106,0.103,0.1,0.099,0.097,0.092]
|
COD
|
2234485
|
C36H54Cl2P2Pd
|
data_[P2H54Pd1C36Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4390]
_cell_length_b [10.0950]
_cell_length_c [10.6230]
_cell_angle_alpha [113.1150]
_cell_angle_beta [107.3210]
_cell_angle_gamma [91.6250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H54Pd(C18Cl)2]
_chemical_formula_sum '[P2 H54 Pd1 C36 Cl2]'
_cell_volume [876.5061]
_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
[
P P0 2 0.2035 0.0279 0.2031 1.0
H H1 2 0.0069 0.3770 0.5363 0.587
H H2 2 0.0229 0.2397 0.3268 0.413
H H3 2 0.0238 0.7777 0.4747 0.413
H H4 2 0.0295 0.3873 0.5673 0.413
H H5 2 0.0335 0.2441 0.3126 0.587
H H6 2 0.0478 0.7310 0.1208 1.0
H H7 2 0.0845 0.0324 0.3658 0.413
H H8 2 0.1184 0.5471 0.1966 1.0
H H9 2 0.1228 0.8024 0.2907 1.0
H H10 2 0.1287 0.3282 0.7340 0.587
H H11 2 0.1421 0.5012 0.9725 1.0
H H12 2 0.1523 0.3228 0.7552 0.413
H H13 2 0.1663 0.0811 0.6227 0.413
H H14 2 0.1868 0.3233 0.4252 0.413
H H15 2 0.2084 0.7541 0.9661 1.0
H H16 2 0.2557 0.8006 0.5855 0.587
H H17 2 0.2560 0.8196 0.6642 0.413
H H18 2 0.2682 0.3765 0.6988 0.413
H H19 2 0.2694 0.5857 0.6255 0.587
H H20 2 0.2733 0.4442 0.0576 1.0
H H21 2 0.2742 0.3027 0.1971 0.587
H H22 2 0.2747 0.3215 0.2343 0.413
H H23 2 0.2760 0.5863 0.6509 0.413
H H24 2 0.2771 0.1465 0.7080 0.587
H H25 2 0.2848 0.6303 0.2776 1.0
H H26 2 0.3036 0.0135 0.4843 0.587
H H27 2 0.3288 0.1655 0.7249 0.413
H H28 2 0.3289 0.8383 0.7515 0.587
H H29 2 0.3323 0.0212 0.4882 0.413
H H30 2 0.3487 0.3373 0.3623 0.587
H H31 2 0.3502 0.8700 0.2708 1.0
H H32 2 0.3591 0.5872 0.5228 0.587
H H33 2 0.3622 0.5764 0.9492 1.0
H H34 2 0.3758 0.8342 0.0491 1.0
H H35 2 0.3793 0.1871 0.5282 0.413
H H36 2 0.3915 0.0958 0.1333 0.587
H H37 2 0.4423 0.6469 0.1182 1.0
H H38 2 0.4707 0.9824 0.7283 0.413
H H39 2 0.4726 0.9798 0.6898 0.587
H H40 2 0.4894 0.4843 0.2984 0.413
H H41 2 0.4903 0.6603 0.8232 0.587
H H42 2 0.4917 0.4798 0.3015 0.587
H H43 2 0.4928 0.8389 0.5672 0.587
Pd Pd44 1 0.0000 0.0000 0.0000 1.0
C C45 2 0.0612 0.2926 0.5451 0.413
C C46 2 0.0664 0.3042 0.5259 0.587
C C47 2 0.0823 0.2245 0.3919 0.587
C C48 2 0.1080 0.2484 0.4093 0.413
C C49 2 0.1394 0.2749 0.6444 0.587
C C50 2 0.1416 0.7522 0.1999 1.0
C C51 2 0.1663 0.1023 0.3765 0.413
C C52 2 0.1712 0.1156 0.3763 0.587
C C53 2 0.1871 0.2994 0.6729 0.413
C C54 2 0.1960 0.6097 0.1936 1.0
C C55 2 0.2282 0.1660 0.6288 0.587
C C56 2 0.2334 0.5313 0.0562 1.0
C C57 2 0.2442 0.0864 0.4947 0.587
C C58 2 0.2451 0.1569 0.6411 0.413
C C59 2 0.2580 0.8501 0.1886 1.0
C C60 2 0.2962 0.7722 0.0502 1.0
C C61 2 0.2968 0.1141 0.5083 0.413
C C62 2 0.3432 0.7942 0.6579 0.587
C C63 2 0.3469 0.6275 0.0415 1.0
C C64 2 0.3501 0.7913 0.6846 0.413
C C65 2 0.3565 0.6346 0.6210 0.587
C C66 2 0.3619 0.2948 0.2682 0.587
C C67 2 0.3620 0.6515 0.6766 0.413
C C68 2 0.3688 0.2932 0.2550 0.413
C C69 2 0.3760 0.1337 0.2276 0.587
C C70 2 0.3807 0.1534 0.2467 0.413
C C71 2 0.4787 0.8889 0.7229 0.413
C C72 2 0.4830 0.8779 0.6629 0.587
C C73 2 0.4974 0.3907 0.2930 0.413
C C74 2 0.4985 0.6223 0.7268 0.587
Cl Cl75 2 0.1598 0.0646 0.8992 1.0
]
|
[0.433,0.239,0.205,0.443,0.424,0.225,0.336,0.448,0.107,0.421,0.196,0.234,0.346,0.514,0.125,0.601,0.326,0.225,0.368,0.46,1.0,0.877,0.791,0.721,0.639,0.627,0.622,0.609,0.544,0.5,0.495,0.488,0.46,0.444,0.438,0.377,0.368,0.367,0.347,0.342]
|
COD
|
2021792
|
C6H8MnN2O4S
|
data_[Mn4H32C24S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6108]
_cell_length_b [7.3958]
_cell_length_c [16.9678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnH8C6S(NO2)2]
_chemical_formula_sum '[Mn4 H32 C24 S4 N8 O16]'
_cell_volume [829.5923]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.4945 0.2500 1.0
H H1 16 0.1039 0.2398 0.1483 1.0
H H2 16 0.1924 0.0837 0.5589 1.0
C C3 16 0.1818 0.4514 0.0351 1.0
C C4 8 0.0000 0.4051 0.0706 1.0
S S5 4 0.0000 0.1213 0.7500 1.0
N N6 8 0.0000 0.3120 0.1459 1.0
O O7 8 0.0000 0.2340 0.6806 1.0
O O8 8 0.1780 0.0086 0.7500 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2233743
|
C17H15NS
|
data_[H30C34S2N2]
loop_
_atom_type_symbol
_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]
_cell_length_a [8.0446]
_cell_length_b [8.8031]
_cell_length_c [10.2809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15C17SN]
_chemical_formula_sum '[H30 C34 S2 N2]'
_cell_volume [719.1249]
_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 0.0539 0.1452 0.3720 1.0
H H1 2 0.0771 0.0105 0.1141 1.0
H H2 2 0.1054 0.1370 0.6173 1.0
H H3 2 0.1718 0.4960 0.1643 1.0
H H4 2 0.1865 0.5155 0.0150 1.0
H H5 2 0.2259 0.6528 0.1120 1.0
H H6 2 0.2681 0.4300 0.7538 1.0
H H7 2 0.2778 0.9028 0.3421 1.0
H H8 2 0.3528 0.0846 0.1605 1.0
H H9 2 0.3583 0.2888 0.7033 1.0
H H10 2 0.3835 0.5696 0.3671 1.0
H H11 2 0.4485 0.3834 0.8231 1.0
H H12 2 0.4692 0.2294 0.0129 1.0
H H13 2 0.4790 0.9585 0.7897 1.0
H H14 2 0.4904 0.5494 0.5869 1.0
C C15 2 0.0162 0.2036 0.6197 1.0
C C16 2 0.0246 0.1127 0.9370 1.0
C C17 2 0.0393 0.7058 0.6221 1.0
C C18 2 0.0824 0.7495 0.5052 1.0
C C19 2 0.0962 0.1995 0.8467 1.0
C C20 2 0.1233 0.0697 0.0539 1.0
C C21 2 0.1561 0.5649 0.0911 1.0
C C22 2 0.2320 0.8424 0.5240 1.0
C C23 2 0.2650 0.2449 0.8730 1.0
C C24 2 0.2877 0.1134 0.0815 1.0
C C25 2 0.2957 0.8622 0.6584 1.0
C C26 2 0.3162 0.9137 0.4317 1.0
C C27 2 0.3420 0.3460 0.7799 1.0
C C28 2 0.3571 0.2000 0.9925 1.0
C C29 2 0.4385 0.9471 0.7005 1.0
C C30 2 0.4557 0.9995 0.4746 1.0
C C31 2 0.4813 0.5139 0.3930 1.0
S S32 2 0.1711 0.7714 0.7580 1.0
N N33 2 0.0117 0.7484 0.2694 1.0
]
|
[0.267,0.256,0.256,0.169,0.183,0.183,0.244,0.244,0.298,0.224,0.298,0.336,0.203,0.339,0.203,0.339,0.299,0.241,0.241,0.167,1.0,0.558,0.557,0.386,0.353,0.34,0.268,0.262,0.239,0.238,0.235,0.205,0.201,0.2,0.195,0.194,0.193,0.191,0.19,0.152]
|
COD
|
2104037
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3019]
_cell_length_b [6.5645]
_cell_length_c [6.5890]
_cell_angle_alpha [84.8300]
_cell_angle_beta [77.6900]
_cell_angle_gamma [77.7100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.6780]
_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
[
Na Na0 2 0.2436 0.1960 0.2994 1.0
Ti Ti1 2 0.2556 0.5983 0.9038 1.0
Si Si2 2 0.2406 0.1217 0.7950 1.0
Si Si3 2 0.2585 0.7002 0.3844 1.0
O O4 2 0.0144 0.1410 0.6563 1.0
O O5 2 0.1489 0.3042 0.9603 1.0
O O6 2 0.1944 0.6060 0.6160 1.0
O O7 2 0.3022 0.8879 0.8915 1.0
O O8 2 0.3562 0.5357 0.1977 1.0
O O9 2 0.4834 0.8436 0.3612 1.0
]
|
[0.737,0.735,0.331,0.624,0.623,0.63,0.824,0.824,0.852,0.855,0.925,0.83,0.399,0.785,0.737,0.735,0.698,0.681,0.4,0.682,1.0,0.986,0.898,0.694,0.678,0.648,0.64,0.64,0.614,0.602,0.577,0.564,0.558,0.553,0.549,0.548,0.534,0.531,0.53,0.509]
|
COD
|
2225700
|
C27H39NO2
|
data_[H156C108N4O8]
loop_
_atom_type_symbol
_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 [18.9564]
_cell_length_b [6.9943]
_cell_length_c [18.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H39C27NO2]
_chemical_formula_sum '[H156 C108 N4 O8]'
_cell_volume [2430.2377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0118 0.3663 0.7987 1.0
H H1 4 0.0168 0.3074 0.0734 1.0
H H2 4 0.0346 0.1857 0.2265 1.0
H H3 4 0.0356 0.4433 0.6181 1.0
H H4 4 0.0399 0.6257 0.1281 1.0
H H5 4 0.0424 0.5647 0.5447 1.0
H H6 4 0.0457 0.9962 0.3469 1.0
H H7 4 0.0492 0.3905 0.2629 1.0
H H8 4 0.0585 0.9437 0.9171 1.0
H H9 4 0.0630 0.1257 0.0979 1.0
H H10 4 0.0648 0.6579 0.6217 1.0
H H11 4 0.0734 0.1381 0.4596 1.0
H H12 4 0.0751 0.8813 0.8355 1.0
H H13 4 0.0868 0.6198 0.9645 1.0
H H14 4 0.0879 0.6913 0.3211 1.0
H H15 4 0.0946 0.1382 0.6420 1.0
H H16 4 0.0971 0.2905 0.0498 1.0
H H17 4 0.0990 0.1822 0.7276 1.0
H H18 4 0.1005 0.6542 0.1899 1.0
H H19 4 0.1051 0.5433 0.8851 1.0
H H20 4 0.1145 0.0616 0.8717 1.0
H H21 4 0.1211 0.6178 0.1071 1.0
H H22 4 0.1327 0.5610 0.7296 1.0
H H23 4 0.1360 0.9949 0.6963 1.0
H H24 4 0.1378 0.3396 0.5591 1.0
H H25 4 0.1391 0.9684 0.5483 1.0
H H26 4 0.1461 0.2060 0.2827 1.0
H H27 4 0.1461 0.9042 0.0160 1.0
H H28 4 0.1551 0.5222 0.4087 1.0
H H29 4 0.1620 0.5241 0.9511 1.0
H H30 4 0.2033 0.0190 0.9708 1.0
H H31 4 0.2067 0.3853 0.0856 1.0
H H32 4 0.2133 0.2823 0.7870 1.0
H H33 4 0.2177 0.8008 0.2605 1.0
H H34 4 0.2183 0.1852 0.6353 1.0
H H35 4 0.2216 0.0104 0.3549 1.0
H H36 4 0.2216 0.8107 0.0022 1.0
H H37 4 0.2272 0.5331 0.5242 1.0
H H38 4 0.2499 0.5944 0.2440 1.0
C C39 4 0.0353 0.3238 0.2177 1.0
C C40 4 0.0637 0.5394 0.5931 1.0
C C41 4 0.0641 0.2636 0.0886 1.0
C C42 4 0.0734 0.9289 0.3825 1.0
C C43 4 0.0874 0.5865 0.1447 1.0
C C44 4 0.0884 0.3692 0.1588 1.0
C C45 4 0.0892 0.0122 0.4496 1.0
C C46 4 0.0953 0.9342 0.8810 1.0
C C47 4 0.0981 0.7473 0.3675 1.0
C C48 4 0.1244 0.1293 0.6865 1.0
C C49 4 0.1244 0.6043 0.9295 1.0
C C50 4 0.1284 0.9110 0.5023 1.0
C C51 4 0.1377 0.6460 0.4197 1.0
C C52 4 0.1388 0.4652 0.5852 1.0
C C53 4 0.1520 0.7273 0.4884 1.0
C C54 4 0.1548 0.8022 0.9104 1.0
C C55 4 0.1635 0.3063 0.1811 1.0
C C56 4 0.1817 0.2257 0.2483 1.0
C C57 4 0.1841 0.8921 0.9812 1.0
C C58 4 0.1879 0.6063 0.5463 1.0
C C59 4 0.1923 0.2421 0.6766 1.0
C C60 4 0.1957 0.6985 0.7840 1.0
C C61 4 0.2120 0.7788 0.8534 1.0
C C62 4 0.2182 0.3304 0.1318 1.0
C C63 4 0.2350 0.5793 0.6600 1.0
C C64 4 0.2387 0.2287 0.7460 1.0
C C65 4 0.2490 0.6727 0.7334 1.0
N N66 4 0.1741 0.4434 0.6583 1.0
O O67 4 0.1278 0.6451 0.7671 1.0
O O68 4 0.2160 0.7192 0.6058 1.0
]
|
[0.239,0.446,0.624,0.371,0.622,0.302,0.16,0.632,0.514,0.237,0.772,0.947,0.433,0.645,0.426,0.348,0.507,0.208,0.431,0.185,1.0,0.516,0.421,0.376,0.372,0.369,0.336,0.279,0.263,0.239,0.236,0.215,0.209,0.206,0.199,0.198,0.196,0.19,0.18,0.174]
|
COD
|
2231995
|
C10H9F3N2O2
|
data_[H36C40N8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6770]
_cell_length_b [10.0816]
_cell_length_c [11.6293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10N2O2F3]
_chemical_formula_sum '[H36 C40 N8 O8 F12]'
_cell_volume [1012.1952]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0875 0.5122 0.6314 1.0
H H1 4 0.1070 0.6360 0.0724 1.0
H H2 4 0.1290 0.5130 0.9017 1.0
H H3 4 0.1670 0.7250 0.9860 1.0
H H4 4 0.1903 0.6089 0.7114 1.0
H H5 4 0.2842 0.5669 0.2321 1.0
H H6 4 0.3104 0.1748 0.4807 1.0
H H7 4 0.4387 0.7075 0.9412 1.0
H H8 4 0.4680 0.5260 0.3989 1.0
C C9 4 0.1240 0.2129 0.2301 1.0
C C10 4 0.1865 0.5209 0.6777 1.0
C C11 4 0.1925 0.0808 0.2756 1.0
C C12 4 0.3136 0.5100 0.5984 1.0
C C13 4 0.3349 0.6392 0.0783 1.0
C C14 4 0.3583 0.1012 0.3271 1.0
C C15 4 0.3656 0.5887 0.1893 1.0
C C16 4 0.3915 0.1529 0.4376 1.0
C C17 4 0.4582 0.6723 0.0152 1.0
C C18 4 0.4818 0.0708 0.2633 1.0
N N19 4 0.1821 0.6513 0.0253 1.0
N N20 4 0.4540 0.0257 0.1488 1.0
O O21 4 0.0907 0.0444 0.3581 1.0
O O22 4 0.2914 0.5394 0.4954 1.0
F F23 4 0.0262 0.7009 0.3091 1.0
F F24 4 0.1313 0.1929 0.8101 1.0
F F25 4 0.1975 0.2417 0.6429 1.0
]
|
[0.331,0.213,0.214,0.218,0.307,0.342,0.424,0.402,0.525,0.272,0.226,0.567,0.424,0.523,0.393,0.391,0.557,0.178,0.403,0.935,1.0,0.815,0.786,0.781,0.71,0.616,0.452,0.443,0.418,0.409,0.389,0.354,0.33,0.307,0.302,0.295,0.287,0.268,0.265,0.261]
|
COD
|
2218026
|
C52H44Cl4Hg2N12O2
|
data_[Hg2H44C52N12Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5426]
_cell_length_b [9.9450]
_cell_length_c [16.5330]
_cell_angle_alpha [83.7730]
_cell_angle_beta [80.0010]
_cell_angle_gamma [67.6710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH22C26N6Cl2O]
_chemical_formula_sum '[Hg2 H44 C52 N12 Cl4 O2]'
_cell_volume [1278.1332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.0405 0.6682 0.6759 1.0
H H1 2 0.0481 0.1486 0.7363 1.0
H H2 2 0.0489 0.4843 0.8334 1.0
H H3 2 0.0682 0.1286 0.4897 1.0
H H4 2 0.0992 0.6205 0.9197 1.0
H H5 2 0.1104 0.1278 0.9692 1.0
H H6 2 0.1413 0.9718 0.8699 1.0
H H7 2 0.1628 0.8373 0.3391 1.0
H H8 2 0.2039 0.4332 0.4124 1.0
H H9 2 0.2102 0.2635 0.7877 1.0
H H10 2 0.2312 0.8988 0.5302 1.0
H H11 2 0.2849 0.3363 0.7097 1.0
H H12 2 0.2869 0.6879 0.9714 1.0
H H13 2 0.2881 0.6265 0.4151 1.0
H H14 2 0.2971 0.8646 0.7441 1.0
H H15 2 0.3331 0.5495 0.1924 1.0
H H16 2 0.3644 0.2462 0.2636 1.0
H H17 2 0.3822 0.0405 0.2071 1.0
H H18 2 0.3909 0.0769 0.6436 1.0
H H19 2 0.4163 0.8865 0.1062 1.0
H H20 2 0.4659 0.2764 0.3251 1.0
H H21 2 0.4774 0.3850 0.7549 1.0
H H22 2 0.4991 0.7867 0.4581 1.0
C C23 2 0.0048 0.7665 0.2940 1.0
C C24 2 0.0415 0.3525 0.7058 1.0
C C25 2 0.1299 0.7583 0.3391 1.0
C C26 2 0.1544 0.5180 0.3812 1.0
C C27 2 0.1787 0.0863 0.4622 1.0
C C28 2 0.1835 0.3476 0.7496 1.0
C C29 2 0.2047 0.6336 0.3837 1.0
C C30 2 0.2122 0.0950 0.9331 1.0
C C31 2 0.2132 0.5887 0.8957 1.0
C C32 2 0.2300 0.0027 0.8730 1.0
C C33 2 0.2659 0.5009 0.8286 1.0
C C34 2 0.2745 0.9478 0.4864 1.0
C C35 2 0.3210 0.2390 0.0028 1.0
C C36 2 0.3254 0.6286 0.9267 1.0
C C37 2 0.3426 0.1393 0.9406 1.0
C C38 2 0.3785 0.9553 0.8171 1.0
C C39 2 0.3883 0.3660 0.0762 1.0
C C40 2 0.3946 0.1027 0.3635 1.0
C C41 2 0.4337 0.8831 0.4453 1.0
C C42 2 0.4380 0.4483 0.7978 1.0
C C43 2 0.4485 0.5123 0.1708 1.0
C C44 2 0.4532 0.2001 0.2981 1.0
C C45 2 0.4861 0.0050 0.1727 1.0
C C46 2 0.4933 0.0866 0.8881 1.0
C C47 2 0.4966 0.5823 0.8928 1.0
C C48 2 0.4980 0.9633 0.3836 1.0
N N49 2 0.0367 0.5233 0.3357 1.0
N N50 2 0.1401 0.4768 0.7939 1.0
N N51 2 0.1858 0.3049 0.0520 1.0
N N52 2 0.2294 0.3897 0.1005 1.0
N N53 2 0.2339 0.1644 0.4018 1.0
N N54 2 0.3889 0.8729 0.7535 1.0
Cl Cl55 2 0.0242 0.1191 0.2521 1.0
Cl Cl56 2 0.3180 0.5893 0.5875 1.0
O O57 2 0.4543 0.2726 0.0143 1.0
]
|
[0.289,0.309,0.333,0.236,0.301,0.27,0.205,0.187,0.147,0.296,0.205,0.264,0.455,0.198,0.271,0.46,0.308,0.182,0.412,0.442,1.0,0.476,0.448,0.424,0.397,0.38,0.378,0.352,0.352,0.35,0.34,0.338,0.319,0.315,0.292,0.292,0.288,0.288,0.267,0.262]
|
COD
|
2241909
|
C34H38N2O6
|
data_[H38C34N2O6]
loop_
_atom_type_symbol
_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 [7.1030]
_cell_length_b [9.0600]
_cell_length_c [11.6270]
_cell_angle_alpha [82.2900]
_cell_angle_beta [78.5400]
_cell_angle_gamma [86.7900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C17NO3]
_chemical_formula_sum '[H38 C34 N2 O6]'
_cell_volume [726.3563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0034 0.6921 0.9199 1.0
H H1 2 0.0382 0.0451 0.1303 1.0
H H2 2 0.0577 0.5369 0.4076 1.0
H H3 2 0.1407 0.4549 0.8962 1.0
H H4 2 0.1533 0.8084 0.0377 1.0
H H5 2 0.1770 0.1330 0.6137 1.0
H H6 2 0.1849 0.2973 0.3892 1.0
H H7 2 0.2111 0.9756 0.4300 1.0
H H8 2 0.2238 0.8558 0.2204 1.0
H H9 2 0.2305 0.1218 0.0550 1.0
H H10 2 0.3326 0.7388 0.3993 1.0
H H11 2 0.3370 0.6153 0.1235 1.0
H H12 2 0.3390 0.9293 0.7472 1.0
H H13 2 0.3452 0.8888 0.9681 1.0
H H14 2 0.4014 0.6304 0.9826 1.0
H H15 2 0.4179 0.9343 0.1516 1.0
H H16 2 0.4571 0.6884 0.7281 1.0
H H17 2 0.4689 0.3027 0.9401 1.0
H H18 2 0.4804 0.5238 0.3823 1.0
C C19 2 0.0076 0.3538 0.1472 1.0
C C20 2 0.0433 0.4898 0.3417 1.0
C C21 2 0.0559 0.4349 0.7420 1.0
C C22 2 0.0730 0.5046 0.8388 1.0
C C23 2 0.1045 0.2796 0.2322 1.0
C C24 2 0.1208 0.3481 0.3304 1.0
C C25 2 0.1431 0.2831 0.7279 1.0
C C26 2 0.1744 0.0625 0.1307 1.0
C C27 2 0.2629 0.9164 0.4908 1.0
C C28 2 0.2843 0.9154 0.1459 1.0
C C29 2 0.2871 0.8276 0.0425 1.0
C C30 2 0.3342 0.7748 0.4721 1.0
C C31 2 0.3365 0.8892 0.6762 1.0
C C32 2 0.3992 0.6794 0.0531 1.0
C C33 2 0.4084 0.7454 0.6651 1.0
C C34 2 0.4089 0.6848 0.5608 1.0
C C35 2 0.4863 0.5328 0.5494 1.0
N N36 2 0.2637 0.9740 0.5913 1.0
O O37 2 0.1226 0.2374 0.6279 1.0
O O38 2 0.1879 0.1406 0.2286 1.0
O O39 2 0.2228 0.2096 0.8009 1.0
]
|
[0.302,0.276,0.555,0.202,0.46,0.623,0.334,0.888,0.444,0.945,0.488,0.899,0.517,0.522,0.38,0.943,0.604,0.646,0.973,0.652,1.0,0.791,0.414,0.393,0.197,0.167,0.163,0.159,0.142,0.14,0.12,0.111,0.108,0.091,0.09,0.088,0.084,0.084,0.083,0.078]
|
COD
|
2232972
|
C22H20N2
|
data_[H80C88N8]
loop_
_atom_type_symbol
_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 [9.6610]
_cell_length_b [10.2900]
_cell_length_c [17.7271]
_cell_angle_alpha [84.4370]
_cell_angle_beta [81.5360]
_cell_angle_gamma [76.1650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C11N]
_chemical_formula_sum '[H80 C88 N8]'
_cell_volume [1689.0162]
_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 0.0135 0.5008 0.6234 1.0
H H1 2 0.0149 0.2342 0.2896 1.0
H H2 2 0.0549 0.7201 0.3346 1.0
H H3 2 0.0644 0.2007 0.9111 1.0
H H4 2 0.0861 0.9070 0.4288 0.5
H H5 2 0.1027 0.6434 0.9600 1.0
H H6 2 0.1030 0.6091 0.1205 1.0
H H7 2 0.1051 0.9279 0.4741 0.5
H H8 2 0.1134 0.0905 0.6970 1.0
H H9 2 0.1387 0.8317 0.4070 0.5
H H10 2 0.1460 0.1344 0.5410 1.0
H H11 2 0.1498 0.4439 0.2655 1.0
H H12 2 0.1593 0.9856 0.2772 1.0
H H13 2 0.1691 0.5813 0.7355 1.0
H H14 2 0.1723 0.6232 0.5605 1.0
H H15 2 0.1767 0.8736 0.4975 0.5
H H16 2 0.1803 0.9487 0.8675 0.5
H H17 2 0.1905 0.9235 0.8191 0.5
H H18 2 0.1953 0.8676 0.0026 1.0
H H19 2 0.2104 0.7774 0.4305 0.5
H H20 2 0.2255 0.5211 0.8579 1.0
H H21 2 0.2294 0.7984 0.4758 0.5
H H22 2 0.2350 0.0018 0.8797 0.5
H H23 2 0.2553 0.9515 0.7829 0.5
H H24 2 0.2584 0.3826 0.0160 0.5
H H25 2 0.2656 0.8664 0.6224 0.5
H H26 2 0.2696 0.4881 0.2062 1.0
H H27 2 0.2719 0.7954 0.6572 0.5
H H28 2 0.2726 0.3430 0.0630 0.5
H H29 2 0.2785 0.3047 0.6712 1.0
H H30 2 0.2853 0.9061 0.2217 1.0
H H31 2 0.2998 0.0297 0.8435 0.5
H H32 2 0.3055 0.2560 0.4792 1.0
H H33 2 0.3080 0.4445 0.9952 0.5
H H34 2 0.3100 0.0046 0.7951 0.5
H H35 2 0.3265 0.8607 0.5782 0.5
H H36 2 0.3364 0.3652 0.0891 0.5
H H37 2 0.3391 0.7188 0.6477 0.5
H H38 2 0.3425 0.2059 0.9348 1.0
H H39 2 0.3469 0.2170 0.2009 1.0
H H40 2 0.3641 0.2710 0.7880 1.0
H H41 2 0.3718 0.4667 0.0214 0.5
H H42 2 0.3745 0.6997 0.9485 1.0
H H43 2 0.3785 0.9021 0.3543 1.0
H H44 2 0.3860 0.4270 0.0683 0.5
H H45 2 0.3913 0.4116 0.5673 1.0
H H46 2 0.3936 0.7841 0.5688 0.5
H H47 2 0.3999 0.7131 0.6036 0.5
H H48 2 0.4313 0.6590 0.1943 1.0
H H49 2 0.4613 0.0188 0.5891 1.0
H H50 2 0.4790 0.9623 0.1201 1.0
H H51 2 0.4920 0.7046 0.7418 1.0
C C52 2 0.0082 0.7416 0.7597 1.0
C C53 2 0.0191 0.4260 0.4097 1.0
C C54 2 0.0306 0.2202 0.1037 1.0
C C55 2 0.0307 0.7578 0.5029 1.0
C C56 2 0.0308 0.7351 0.2851 1.0
C C57 2 0.0414 0.2163 0.8614 1.0
C C58 2 0.0595 0.6692 0.1576 1.0
C C59 2 0.0651 0.1866 0.1782 1.0
C C60 2 0.0703 0.1509 0.7340 1.0
C C61 2 0.0762 0.6478 0.5525 1.0
C C62 2 0.0792 0.6682 0.9108 1.0
C C63 2 0.0964 0.6429 0.2312 1.0
C C64 2 0.1086 0.1248 0.8075 1.0
C C65 2 0.1135 0.2078 0.5080 1.0
C C66 2 0.1174 0.6320 0.7754 1.0
C C67 2 0.1355 0.8360 0.4611 1.0
C C68 2 0.1519 0.5958 0.8496 1.0
C C69 2 0.1636 0.3909 0.4209 1.0
C C70 2 0.2019 0.5141 0.2512 1.0
C C71 2 0.2038 0.0455 0.0971 1.0
C C72 2 0.2096 0.2807 0.4709 1.0
C C73 2 0.2212 0.0027 0.8271 1.0
C C74 2 0.2377 0.9951 0.2377 1.0
C C75 2 0.2702 0.4682 0.3872 1.0
C C76 2 0.2879 0.8531 0.0154 1.0
C C77 2 0.3179 0.9331 0.0672 1.0
C C78 2 0.3437 0.0517 0.2718 1.0
C C79 2 0.3471 0.3816 0.0346 1.0
C C80 2 0.3550 0.8006 0.6210 1.0
C C81 2 0.3599 0.3346 0.6765 1.0
C C82 2 0.3846 0.1693 0.2434 1.0
C C83 2 0.3958 0.7522 0.9831 1.0
C C84 2 0.3997 0.5810 0.3043 1.0
C C85 2 0.4035 0.9818 0.3348 1.0
C C86 2 0.4122 0.3138 0.7474 1.0
C C87 2 0.4262 0.3983 0.6143 1.0
C C88 2 0.4354 0.1916 0.9473 1.0
C C89 2 0.4520 0.5579 0.3751 1.0
C C90 2 0.4576 0.9097 0.0856 1.0
C C91 2 0.4601 0.8519 0.6586 1.0
C C92 2 0.4646 0.2723 0.9988 1.0
C C93 2 0.4663 0.6449 0.2412 1.0
C C94 2 0.4817 0.2165 0.2780 1.0
C C95 2 0.4999 0.0294 0.3689 1.0
N N96 2 0.1185 0.1298 0.0539 1.0
N N97 2 0.1778 0.0746 0.1728 1.0
N N98 2 0.2815 0.5240 0.3132 1.0
N N99 2 0.3691 0.4874 0.4260 1.0
]
|
[0.27,0.521,0.291,0.281,0.336,0.244,0.252,0.323,0.289,0.336,0.455,0.348,0.514,0.252,0.202,0.182,0.604,0.116,0.318,0.11,1.0,0.977,0.897,0.861,0.859,0.825,0.78,0.638,0.632,0.632,0.612,0.553,0.543,0.498,0.48,0.478,0.473,0.444,0.433,0.402]
|
COD
|
2228771
|
C15H19CuN5OS2
|
data_[Cu4H76C60S8N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6912]
_cell_length_b [14.0350]
_cell_length_c [12.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH19C15S2N5O]
_chemical_formula_sum '[Cu4 H76 C60 S8 N20 O4]'
_cell_volume [1837.2159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1714 0.7054 0.0523 1.0
H H1 4 0.0514 0.5289 0.1645 1.0
H H2 4 0.0776 0.5913 0.3812 1.0
H H3 4 0.1033 0.1312 0.1612 1.0
H H4 4 0.1497 0.5345 0.8273 1.0
H H5 4 0.1529 0.6682 0.3120 1.0
H H6 4 0.1600 0.2306 0.2040 1.0
H H7 4 0.2152 0.1804 0.0989 1.0
H H8 4 0.2319 0.5837 0.5157 1.0
H H9 4 0.2711 0.1659 0.5449 1.0
H H10 4 0.3087 0.7230 0.8425 1.0
H H11 4 0.3097 0.5883 0.4066 1.0
H H12 4 0.3138 0.0346 0.4328 1.0
H H13 4 0.3807 0.6485 0.6324 1.0
H H14 4 0.3930 0.6658 0.9312 1.0
H H15 4 0.4059 0.1363 0.9115 1.0
H H16 4 0.4396 0.7481 0.1153 1.0
H H17 4 0.4656 0.6612 0.3266 1.0
H H18 4 0.4754 0.2359 0.6949 1.0
H H19 4 0.4932 0.0846 0.0029 1.0
C C20 4 0.0152 0.0573 0.3775 1.0
C C21 4 0.0282 0.6544 0.6782 1.0
C C22 4 0.0466 0.2443 0.0675 1.0
C C23 4 0.0854 0.1726 0.5012 1.0
C C24 4 0.1327 0.6480 0.3867 1.0
C C25 4 0.1346 0.0189 0.3727 1.0
C C26 4 0.1392 0.1922 0.1390 1.0
C C27 4 0.2063 0.1373 0.5008 1.0
C C28 4 0.2314 0.0596 0.4350 1.0
C C29 4 0.2522 0.6243 0.4527 1.0
C C30 4 0.3496 0.5564 0.1592 1.0
C C31 4 0.3713 0.7303 0.9036 1.0
C C32 4 0.4147 0.6922 0.5775 1.0
C C33 4 0.4705 0.1471 0.9702 1.0
C C34 4 0.4881 0.7229 0.3612 1.0
S S35 4 0.1122 0.1084 0.8344 1.0
S S36 4 0.4528 0.0209 0.7035 1.0
N N37 4 0.0088 0.6330 0.0605 1.0
N N38 4 0.0701 0.7251 0.4431 1.0
N N39 4 0.1277 0.6888 0.6852 1.0
N N40 4 0.2768 0.6129 0.1285 1.0
N N41 4 0.3148 0.7137 0.4929 1.0
O O42 4 0.4215 0.2076 0.0517 1.0
]
|
[0.214,0.161,0.333,0.14,0.322,0.577,0.507,0.188,0.266,0.278,0.279,0.319,0.337,0.28,0.647,0.495,0.515,0.124,0.847,0.243,1.0,0.893,0.887,0.877,0.766,0.758,0.61,0.576,0.574,0.564,0.556,0.539,0.527,0.509,0.453,0.45,0.446,0.446,0.443,0.437]
|
COD
|
2230504
|
C17H18N4S
|
data_[H36C34S2N8]
loop_
_atom_type_symbol
_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 [7.5947]
_cell_length_b [8.8202]
_cell_length_c [13.0840]
_cell_angle_alpha [76.6200]
_cell_angle_beta [76.3900]
_cell_angle_gamma [82.3500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C17SN4]
_chemical_formula_sum '[H36 C34 S2 N8]'
_cell_volume [825.8489]
_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 0.0039 0.4968 0.6297 1.0
H H1 2 0.0213 0.3954 0.9018 1.0
H H2 2 0.0840 0.5343 0.7203 1.0
H H3 2 0.1106 0.9951 0.7450 1.0
H H4 2 0.1118 0.5228 0.2525 1.0
H H5 2 0.1709 0.3846 0.5166 1.0
H H6 2 0.1988 0.8499 0.6145 1.0
H H7 2 0.2221 0.0500 0.9331 1.0
H H8 2 0.2616 0.2367 0.3876 1.0
H H9 2 0.2730 0.9696 0.4369 1.0
H H10 2 0.2815 0.7408 0.9526 1.0
H H11 2 0.3107 0.8820 0.2604 1.0
H H12 2 0.3902 0.8880 0.8978 1.0
H H13 2 0.3922 0.7133 0.4076 1.0
H H14 2 0.4092 0.6080 0.7679 1.0
H H15 2 0.4694 0.5324 0.6058 1.0
H H16 2 0.4909 0.7311 0.9475 1.0
H H17 2 0.4921 0.4411 0.9161 1.0
C C18 2 0.0087 0.4673 0.7044 1.0
C C19 2 0.0869 0.3010 0.7291 1.0
C C20 2 0.1255 0.2235 0.0001 1.0
C C21 2 0.1359 0.2074 0.6454 1.0
C C22 2 0.1419 0.0450 0.6732 1.0
C C23 2 0.1783 0.2761 0.5372 1.0
C C24 2 0.1937 0.9585 0.5951 1.0
C C25 2 0.2309 0.1882 0.4598 1.0
C C26 2 0.2379 0.0297 0.4891 1.0
C C27 2 0.3418 0.8470 0.0611 1.0
C C28 2 0.3661 0.7831 0.2539 1.0
C C29 2 0.3795 0.7972 0.9552 1.0
C C30 2 0.3983 0.7388 0.1557 1.0
C C31 2 0.4154 0.6821 0.3422 1.0
C C32 2 0.4666 0.5095 0.7619 1.0
C C33 2 0.4836 0.5911 0.1491 1.0
C C34 2 0.4985 0.5355 0.3343 1.0
S S35 2 0.0881 0.3023 0.1082 1.0
N N36 2 0.0759 0.3029 0.9069 1.0
N N37 2 0.1170 0.2288 0.8217 1.0
N N38 2 0.2054 0.0800 0.9930 1.0
N N39 2 0.2614 0.9795 0.0791 1.0
]
|
[0.284,0.282,0.214,0.193,0.263,0.325,0.316,0.125,0.489,0.522,0.184,0.583,0.469,0.152,0.175,0.463,0.528,0.408,0.354,0.363,1.0,0.197,0.132,0.13,0.125,0.121,0.108,0.099,0.096,0.085,0.08,0.079,0.077,0.075,0.066,0.065,0.063,0.06,0.056,0.054]
|
COD
|
2232086
|
C12H12ClNO2S
|
data_[H48C48S4N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2237]
_cell_length_b [15.1606]
_cell_length_c [7.8752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C12SNClO2]
_chemical_formula_sum '[H48 C48 S4 N4 Cl4 O8]'
_cell_volume [1271.1491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0206 0.0013 0.6809 1.0
H H1 4 0.1064 0.1983 0.2994 1.0
H H2 4 0.1431 0.6000 0.8337 1.0
H H3 4 0.1867 0.5216 0.5355 1.0
H H4 4 0.2703 0.2028 0.8159 1.0
H H5 4 0.2905 0.0542 0.1008 1.0
H H6 4 0.3256 0.5459 0.6603 1.0
H H7 4 0.3947 0.5767 0.9746 1.0
H H8 4 0.4303 0.7437 0.2303 1.0
H H9 4 0.4358 0.1990 0.1763 1.0
H H10 4 0.4374 0.6186 0.4971 1.0
H H11 4 0.4946 0.1994 0.3898 1.0
C C12 4 0.0319 0.7091 0.7698 1.0
C C13 4 0.0378 0.0622 0.7048 1.0
C C14 4 0.0591 0.6206 0.8042 1.0
C C15 4 0.0895 0.2408 0.7753 1.0
C C16 4 0.1599 0.0934 0.7490 1.0
C C17 4 0.1862 0.1822 0.7849 1.0
C C18 4 0.2761 0.5076 0.5633 1.0
C C19 4 0.3151 0.5220 0.4005 1.0
C C20 4 0.3871 0.5561 0.0846 1.0
C C21 4 0.3960 0.5864 0.3913 1.0
C C22 4 0.4228 0.6088 0.2303 1.0
C C23 4 0.4862 0.6952 0.2230 1.0
S S24 4 0.3281 0.0470 0.5954 1.0
N N25 4 0.2601 0.0328 0.7538 1.0
Cl Cl26 4 0.1545 0.7174 0.2877 1.0
O O27 4 0.2311 0.0691 0.4321 1.0
O O28 4 0.4283 0.1100 0.6587 1.0
]
|
[0.295,0.13,0.497,0.319,0.195,0.268,0.226,0.293,0.593,0.422,0.705,0.467,0.26,0.371,0.185,0.15,0.346,0.572,0.185,0.866,1.0,0.876,0.738,0.508,0.491,0.476,0.472,0.44,0.437,0.427,0.393,0.349,0.336,0.335,0.302,0.286,0.263,0.247,0.244,0.221]
|
COD
|
2229641
|
C10H16AgF6N4Sb
|
data_[Ag4Sb4H64C40N16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0242]
_cell_length_b [10.9849]
_cell_length_c [21.3910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgSbH16C10(N2F3)2]
_chemical_formula_sum '[Ag4 Sb4 H64 C40 N16 F24]'
_cell_volume [1649.9207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2494 0.5304 0.4810 1.0
Sb Sb1 4 0.2509 0.2433 0.6133 1.0
H H2 4 0.1025 0.5584 0.3030 1.0
H H3 4 0.1171 0.0524 0.4005 1.0
H H4 4 0.1364 0.0508 0.3277 1.0
H H5 4 0.1439 0.6183 0.9961 1.0
H H6 4 0.1948 0.2203 0.7755 1.0
H H7 4 0.2217 0.7363 0.7486 1.0
H H8 4 0.2263 0.2471 0.4566 1.0
H H9 4 0.2692 0.5992 0.7359 1.0
H H10 4 0.2789 0.5369 0.6284 1.0
H H11 4 0.2809 0.5928 0.3449 1.0
H H12 4 0.3054 0.6981 0.9679 1.0
H H13 4 0.3078 0.5313 0.2797 1.0
H H14 4 0.3189 0.0432 0.3713 1.0
H H15 4 0.3213 0.6113 0.1380 1.0
H H16 4 0.3581 0.5831 0.0081 1.0
H H17 4 0.4340 0.6951 0.7422 1.0
C C18 4 0.1939 0.0779 0.3665 1.0
C C19 4 0.2061 0.2033 0.8180 1.0
C C20 4 0.2085 0.2135 0.3662 1.0
C C21 4 0.2238 0.0878 0.8456 1.0
C C22 4 0.2292 0.5346 0.3156 1.0
C C23 4 0.2704 0.6496 0.0031 1.0
C C24 4 0.2760 0.7262 0.0606 1.0
C C25 4 0.2915 0.7048 0.6585 1.0
C C26 4 0.3016 0.6900 0.1232 1.0
C C27 4 0.3053 0.6818 0.7275 1.0
N N28 4 0.2235 0.2210 0.9198 1.0
N N29 4 0.2337 0.0994 0.9090 1.0
N N30 4 0.2625 0.6517 0.5570 1.0
N N31 4 0.2780 0.6124 0.6177 1.0
F F32 4 0.0553 0.1659 0.6543 1.0
F F33 4 0.0764 0.1462 0.0768 1.0
F F34 4 0.2194 0.1440 0.5423 1.0
F F35 4 0.2849 0.1468 0.1806 1.0
F F36 4 0.4263 0.1349 0.6477 1.0
F F37 4 0.4415 0.1718 0.0716 1.0
]
|
[0.282,0.258,0.245,0.248,0.246,0.381,0.252,0.39,0.578,0.389,0.671,0.092,0.578,0.482,0.486,0.464,0.518,0.481,0.515,0.305,1.0,0.339,0.278,0.266,0.238,0.225,0.219,0.219,0.214,0.209,0.209,0.197,0.194,0.179,0.179,0.178,0.177,0.176,0.172,0.172]
|
COD
|
2217504
|
C19H20N4O
|
data_[H160C152N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0940]
_cell_length_b [18.9940]
_cell_length_c [13.3320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C19N4O]
_chemical_formula_sum '[H160 C152 N32 O8]'
_cell_volume [3429.7282]
_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 0.0224 0.5791 0.1406 1.0
H H1 4 0.0259 0.5050 0.6277 1.0
H H2 4 0.0300 0.6211 0.3516 1.0
H H3 4 0.0324 0.0702 0.8534 1.0
H H4 4 0.0362 0.1446 0.3417 1.0
H H5 4 0.0456 0.7260 0.5396 1.0
H H6 4 0.0486 0.6217 0.8159 1.0
H H7 4 0.0613 0.7222 0.6663 1.0
H H8 4 0.0653 0.6518 0.6026 1.0
H H9 4 0.1188 0.6872 0.9797 1.0
H H10 4 0.1194 0.6282 0.3183 1.0
H H11 4 0.1337 0.0683 0.2940 1.0
H H12 4 0.1362 0.5056 0.3172 1.0
H H13 4 0.1387 0.5272 0.4346 1.0
H H14 4 0.1422 0.0465 0.4142 1.0
H H15 4 0.1608 0.5407 0.0103 1.0
H H16 4 0.1918 0.7082 0.4989 1.0
H H17 4 0.2170 0.6340 0.5622 1.0
H H18 4 0.2224 0.1849 0.3370 1.0
H H19 4 0.2299 0.6119 0.1804 1.0
H H20 4 0.2564 0.1126 0.9514 1.0
H H21 4 0.2984 0.6950 0.6002 1.0
H H22 4 0.3095 0.1293 0.3985 1.0
H H23 4 0.3147 0.0042 0.2250 1.0
H H24 4 0.3323 0.2029 0.3560 1.0
H H25 4 0.3393 0.0041 0.1197 1.0
H H26 4 0.3443 0.0462 0.8613 1.0
H H27 4 0.3667 0.1176 0.1982 1.0
H H28 4 0.3741 0.5303 0.2733 1.0
H H29 4 0.3916 0.5331 0.1632 1.0
H H30 4 0.3954 0.1906 0.9075 1.0
H H31 4 0.4120 0.5948 0.7305 1.0
H H32 4 0.4310 0.2282 0.6574 1.0
H H33 4 0.4412 0.0865 0.3178 1.0
H H34 4 0.4455 0.1606 0.5945 1.0
H H35 4 0.4622 0.2379 0.5580 1.0
H H36 4 0.4645 0.6327 0.2693 1.0
H H37 4 0.4690 0.5458 0.8379 1.0
H H38 4 0.4756 0.0857 0.1216 1.0
H H39 4 0.4883 0.1327 0.8390 1.0
C C40 4 0.0091 0.0216 0.8290 1.0
C C41 4 0.0114 0.0965 0.3154 1.0
C C42 4 0.0618 0.5990 0.3085 1.0
C C43 4 0.0770 0.5789 0.8532 1.0
C C44 4 0.0811 0.7021 0.6116 1.0
C C45 4 0.0937 0.2151 0.6718 1.0
C C46 4 0.0964 0.5252 0.3530 1.0
C C47 4 0.0967 0.0491 0.3334 1.0
C C48 4 0.1330 0.5823 0.9688 1.0
C C49 4 0.1479 0.6464 0.0229 1.0
C C50 4 0.1530 0.1771 0.6293 1.0
C C51 4 0.1603 0.1034 0.6448 1.0
C C52 4 0.1625 0.1601 0.0696 1.0
C C53 4 0.1910 0.7119 0.6521 1.0
C C54 4 0.2038 0.2112 0.5791 1.0
C C55 4 0.2043 0.6539 0.1390 1.0
C C56 4 0.2092 0.2191 0.0508 1.0
C C57 4 0.2259 0.7152 0.1981 1.0
C C58 4 0.2278 0.6849 0.5713 1.0
C C59 4 0.2724 0.2135 0.9971 1.0
C C60 4 0.2857 0.7224 0.3153 1.0
C C61 4 0.2920 0.1540 0.9524 1.0
C C62 4 0.2927 0.1795 0.3879 1.0
C C63 4 0.2942 0.7068 0.8443 1.0
C C64 4 0.3143 0.2131 0.5011 1.0
C C65 4 0.3282 0.6651 0.3876 1.0
C C66 4 0.3455 0.5959 0.9475 1.0
C C67 4 0.3478 0.6700 0.9436 1.0
C C68 4 0.3602 0.1493 0.9080 1.0
C C69 4 0.3684 0.0089 0.2020 1.0
C C70 4 0.3794 0.0883 0.8648 1.0
C C71 4 0.4113 0.7072 0.0417 1.0
C C72 4 0.4162 0.0803 0.2361 1.0
C C73 4 0.4230 0.2097 0.5853 1.0
C C74 4 0.4250 0.5279 0.2455 1.0
C C75 4 0.4434 0.5482 0.7556 1.0
C C76 4 0.4517 0.0901 0.8264 1.0
C C77 4 0.4982 0.5870 0.2960 1.0
N N78 4 0.0433 0.2410 0.7030 1.0
N N79 4 0.0597 0.5220 0.7905 1.0
N N80 4 0.1276 0.1091 0.0838 1.0
N N81 4 0.1656 0.0430 0.6560 1.0
N N82 4 0.3455 0.5348 0.9508 1.0
N N83 4 0.3582 0.6149 0.4407 1.0
N N84 4 0.4636 0.7361 0.1209 1.0
N N85 4 0.4750 0.0399 0.7748 1.0
O O86 4 0.2394 0.6660 0.7535 1.0
O O87 4 0.2607 0.1697 0.5485 1.0
]
|
[0.348,0.195,0.195,0.195,0.195,0.264,0.164,0.164,0.164,0.195,0.195,0.178,0.178,0.178,0.195,0.397,0.544,0.397,0.544,0.132,1.0,0.989,0.978,0.971,0.962,0.366,0.365,0.365,0.363,0.229,0.224,0.22,0.22,0.211,0.178,0.172,0.171,0.165,0.16,0.141]
|
COD
|
2014825
|
C12H7NO3
|
data_[H28C48N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2251]
_cell_length_b [11.1930]
_cell_length_c [12.2219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12NO3]
_chemical_formula_sum '[H28 C48 N4 O12]'
_cell_volume [969.9049]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0918 0.2341 0.3554 1.0
H H1 4 0.1258 0.2174 0.5453 1.0
H H2 4 0.1561 0.0879 0.7737 1.0
H H3 4 0.2614 0.0627 0.2231 1.0
H H4 4 0.3483 0.7288 0.8936 1.0
H H5 4 0.4054 0.5140 0.1287 1.0
H H6 4 0.4858 0.6966 0.1749 1.0
C C7 4 0.1325 0.2002 0.9001 1.0
C C8 4 0.1527 0.2105 0.0140 1.0
C C9 4 0.1713 0.0945 0.8507 1.0
C C10 4 0.2124 0.1144 0.0816 1.0
C C11 4 0.2296 0.5412 0.9798 1.0
C C12 4 0.2333 0.5007 0.4193 1.0
C C13 4 0.2563 0.0050 0.0349 1.0
C C14 4 0.3205 0.5983 0.6028 1.0
C C15 4 0.3255 0.7016 0.4304 1.0
C C16 4 0.3485 0.7064 0.5422 1.0
C C17 4 0.3552 0.5743 0.0795 1.0
C C18 4 0.4050 0.6858 0.1066 1.0
N N19 4 0.1298 0.5132 0.9001 1.0
O O20 4 0.2258 0.1260 0.1923 1.0
O O21 4 0.2725 0.6047 0.3678 1.0
O O22 4 0.3475 0.5962 0.7065 1.0
]
|
[0.279,0.293,0.296,0.164,0.348,0.496,0.516,0.393,0.289,0.309,0.328,0.12,0.277,0.592,0.331,0.319,0.331,0.262,0.595,0.924,1.0,0.705,0.697,0.346,0.286,0.277,0.267,0.238,0.222,0.216,0.216,0.201,0.189,0.189,0.151,0.142,0.134,0.134,0.112,0.108]
|
COD
|
2217430
|
C17H16O2
|
data_[H128C136O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2310]
_cell_length_b [17.4460]
_cell_length_c [19.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C17O2]
_chemical_formula_sum '[H128 C136 O16]'
_cell_volume [2765.8416]
_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 0.0033 0.6110 0.2436 1.0
H H1 8 0.0052 0.0709 0.5502 1.0
H H2 8 0.0191 0.1494 0.9598 1.0
H H3 8 0.0388 0.0611 0.9472 1.0
H H4 8 0.0811 0.6954 0.1273 1.0
H H5 8 0.0903 0.1194 0.8894 1.0
H H6 8 0.1193 0.2409 0.2572 1.0
H H7 8 0.1621 0.5245 0.2971 1.0
H H8 8 0.1644 0.5282 0.6991 1.0
H H9 8 0.2001 0.0542 0.3973 1.0
H H10 8 0.2030 0.5056 0.0956 1.0
H H11 8 0.2208 0.1721 0.4455 1.0
H H12 8 0.2224 0.2244 0.9772 1.0
H H13 8 0.2249 0.6457 0.0987 1.0
H H14 8 0.2296 0.6376 0.7535 1.0
H H15 8 0.2317 0.7352 0.0929 1.0
C C16 8 0.0164 0.1562 0.6230 1.0
C C17 8 0.0351 0.6997 0.3136 1.0
C C18 8 0.0563 0.6242 0.2845 1.0
C C19 8 0.0584 0.0858 0.5906 1.0
C C20 8 0.0683 0.2472 0.7155 1.0
C C21 8 0.0853 0.1106 0.9385 1.0
C C22 8 0.0983 0.7075 0.9054 1.0
C C23 8 0.0996 0.1764 0.6849 1.0
C C24 8 0.1213 0.7193 0.3755 1.0
C C25 8 0.1513 0.5732 0.3161 1.0
C C26 8 0.1617 0.6912 0.0915 1.0
C C27 8 0.1755 0.0397 0.6180 1.0
C C28 8 0.1923 0.6862 0.9694 1.0
C C29 8 0.2182 0.1251 0.7122 1.0
C C30 8 0.2213 0.6613 0.4052 1.0
C C31 8 0.2345 0.5910 0.3764 1.0
C C32 8 0.2437 0.5603 0.6806 1.0
O O33 8 0.0839 0.6874 0.0255 1.0
O O34 8 0.2373 0.1135 0.9656 1.0
]
|
[0.225,0.113,0.167,0.226,0.308,0.244,0.252,0.312,0.237,0.265,0.261,0.453,0.524,0.246,0.274,0.295,0.267,0.205,0.313,0.419,1.0,0.561,0.455,0.411,0.352,0.335,0.315,0.267,0.253,0.207,0.197,0.19,0.182,0.169,0.167,0.138,0.123,0.114,0.113,0.113]
|
COD
|
2016785
|
C8H10O6S
|
data_[H80C64S8O48]
loop_
_atom_type_symbol
_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 [18.4970]
_cell_length_b [6.1203]
_cell_length_c [17.1880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C8SO6]
_chemical_formula_sum '[H80 C64 S8 O48]'
_cell_volume [1803.4696]
_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 0.0094 0.1265 0.1290 1.0
H H1 4 0.0287 0.7284 0.9550 1.0
H H2 4 0.0940 0.1234 0.5466 1.0
H H3 4 0.1062 0.5678 0.5922 1.0
H H4 4 0.1132 0.1423 0.7823 1.0
H H5 4 0.1362 0.5985 0.2610 1.0
H H6 4 0.1430 0.5010 0.8640 1.0
H H7 4 0.1514 0.0426 0.2298 1.0
H H8 4 0.1780 0.0200 0.9550 1.0
H H9 4 0.1946 0.0460 0.6779 1.0
H H10 4 0.3110 0.6950 0.1135 1.0
H H11 4 0.3276 0.1282 0.5023 1.0
H H12 4 0.3330 0.6500 0.7610 1.0
H H13 4 0.3410 0.0460 0.8460 1.0
H H14 4 0.3736 0.1898 0.6563 1.0
H H15 4 0.3907 0.5733 0.5730 1.0
H H16 4 0.3964 0.6057 0.9542 1.0
H H17 4 0.4104 0.5120 0.2189 1.0
H H18 4 0.4851 0.2248 0.4290 1.0
H H19 4 0.4872 0.1946 0.8407 1.0
C C20 4 0.0141 0.2363 0.6008 1.0
C C21 4 0.0936 0.2172 0.5941 1.0
C C22 4 0.1120 0.0424 0.7365 1.0
C C23 4 0.1399 0.0654 0.1040 1.0
C C24 4 0.1532 0.1439 0.6825 1.0
C C25 4 0.1805 0.1170 0.1987 1.0
C C26 4 0.1920 0.0738 0.0551 1.0
C C27 4 0.2234 0.5385 0.9664 1.0
C C28 4 0.2657 0.0740 0.2431 1.0
C C29 4 0.3103 0.5255 0.0049 1.0
C C30 4 0.3191 0.6332 0.4158 1.0
C C31 4 0.3485 0.6133 0.0949 1.0
C C32 4 0.3596 0.6858 0.9742 1.0
C C33 4 0.3993 0.0457 0.6617 1.0
C C34 4 0.4012 0.7312 0.5665 1.0
C C35 4 0.4872 0.7103 0.1100 1.0
S S36 4 0.0150 0.0041 0.6629 1.0
S S37 4 0.4860 0.0664 0.6412 1.0
O O38 4 0.0123 0.6898 0.1145 1.0
O O39 4 0.0420 0.5202 0.7976 1.0
O O40 4 0.1518 0.0505 0.9739 1.0
O O41 4 0.1815 0.5853 0.0032 1.0
O O42 4 0.1967 0.0193 0.3858 1.0
O O43 4 0.2546 0.5627 0.4047 1.0
O O44 4 0.2614 0.1014 0.0857 1.0
O O45 4 0.2843 0.6348 0.7411 1.0
O O46 4 0.3137 0.2103 0.2795 1.0
O O47 4 0.3632 0.5491 0.3782 1.0
O O48 4 0.4478 0.6181 0.7833 1.0
O O49 4 0.4721 0.2049 0.5695 1.0
]
|
[0.385,0.4,0.123,0.382,0.508,0.36,0.339,0.96,0.318,0.708,0.382,0.33,0.253,0.718,0.533,0.204,0.4,0.344,0.672,0.877,1.0,0.582,0.301,0.299,0.261,0.235,0.207,0.195,0.184,0.177,0.176,0.175,0.167,0.162,0.161,0.16,0.16,0.159,0.155,0.141]
|
COD
|
2209207
|
C8H18N2O6
|
data_[H72C32N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.5060]
_cell_length_b [11.3440]
_cell_length_c [14.5870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C4NO3]
_chemical_formula_sum '[H72 C32 N8 O24]'
_cell_volume [1076.5799]
_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 0.0160 0.6840 0.2640 1.0
H H1 8 0.0250 0.0480 0.3756 1.0
H H2 8 0.0900 0.1495 0.5302 1.0
H H3 8 0.1230 0.5782 0.8645 1.0
H H4 8 0.1550 0.7000 0.3310 1.0
H H5 8 0.1600 0.5329 0.6485 1.0
H H6 8 0.1630 0.5448 0.4567 1.0
H H7 8 0.2000 0.1419 0.6857 1.0
H H8 8 0.2380 0.0719 0.0123 1.0
C C9 8 0.0616 0.6949 0.6038 1.0
C C10 8 0.0652 0.5222 0.9073 1.0
C C11 8 0.2175 0.0027 0.4832 1.0
C C12 8 0.2252 0.6048 0.6315 1.0
N N13 8 0.1255 0.0797 0.5563 1.0
O O14 8 0.0499 0.6503 0.3194 1.0
O O15 8 0.0704 0.2178 0.8367 1.0
O O16 8 0.0747 0.7378 0.5252 1.0
]
|
[0.352,0.135,0.268,0.542,0.333,0.311,0.304,0.377,0.428,0.41,0.24,0.367,0.549,0.35,0.448,0.268,0.22,0.573,0.311,0.632,1.0,0.921,0.888,0.769,0.713,0.691,0.59,0.525,0.479,0.479,0.36,0.358,0.301,0.282,0.28,0.247,0.246,0.208,0.207,0.204]
|
COD
|
2012227
|
C20H28ClIO13
|
data_[H112C80I4Cl4O52]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.8407]
_cell_length_b [10.5562]
_cell_length_c [28.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H28C20IClO13]
_chemical_formula_sum '[H112 C80 I4 Cl4 O52]'
_cell_volume [2640.8321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0051 0.9484 0.5056 1.0
H H1 4 0.0219 0.7826 0.2573 1.0
H H2 4 0.0220 0.3068 0.9019 1.0
H H3 4 0.0232 0.7952 0.7629 1.0
H H4 4 0.0243 0.5085 0.0927 1.0
H H5 4 0.0288 0.4245 0.5518 1.0
H H6 4 0.0300 0.0389 0.9809 1.0
H H7 4 0.0302 0.6221 0.3302 1.0
H H8 4 0.0381 0.1380 0.1177 1.0
H H9 4 0.0477 0.7985 0.4272 1.0
H H10 4 0.0606 0.3633 0.2830 1.0
H H11 4 0.0637 0.4430 0.3953 1.0
H H12 4 0.0921 0.6570 0.6711 1.0
H H13 4 0.0950 0.7920 0.2057 1.0
H H14 4 0.1044 0.1902 0.7457 1.0
H H15 4 0.1048 0.0593 0.8990 1.0
H H16 4 0.1292 0.2979 0.7066 1.0
H H17 4 0.1368 0.7221 0.0847 1.0
H H18 4 0.1478 0.5403 0.9359 1.0
H H19 4 0.1544 0.2361 0.9866 1.0
H H20 4 0.1662 0.6493 0.0359 1.0
H H21 4 0.1681 0.4325 0.0098 1.0
H H22 4 0.1784 0.4937 0.8460 1.0
H H23 4 0.1929 0.1474 0.4196 1.0
H H24 4 0.2046 0.9982 0.3343 1.0
H H25 4 0.2122 0.5998 0.7076 1.0
H H26 4 0.2231 0.2388 0.5520 1.0
H H27 4 0.2358 0.7392 0.6867 1.0
C C28 4 0.0001 0.2875 0.2766 1.0
C C29 4 0.0365 0.9583 0.3842 1.0
C C30 4 0.0440 0.5981 0.3638 1.0
C C31 4 0.0483 0.3976 0.8960 1.0
C C32 4 0.0624 0.9658 0.9615 1.0
C C33 4 0.0737 0.8257 0.0266 1.0
C C34 4 0.0860 0.2792 0.7377 1.0
C C35 4 0.0861 0.1726 0.2914 1.0
C C36 4 0.0911 0.4054 0.9865 1.0
C C37 4 0.1215 0.8539 0.4102 1.0
C C38 4 0.1410 0.4458 0.9374 1.0
C C39 4 0.1470 0.0456 0.3591 1.0
C C40 4 0.1580 0.3617 0.7739 1.0
C C41 4 0.1627 0.4040 0.8563 1.0
C C42 4 0.1652 0.0092 0.9222 1.0
C C43 4 0.1719 0.7314 0.0520 1.0
C C44 4 0.1955 0.6469 0.3811 1.0
C C45 4 0.1994 0.6535 0.6797 1.0
C C46 4 0.2120 0.4003 0.1395 1.0
C C47 4 0.2463 0.9017 0.8961 1.0
I I48 4 0.1547 0.0002 0.6177 1.0
Cl Cl49 4 0.1100 0.7974 0.8703 1.0
O O50 4 0.0343 0.4647 0.3682 1.0
O O51 4 0.0544 0.3521 0.4635 1.0
O O52 4 0.0626 0.1473 0.3382 1.0
O O53 4 0.0626 0.4041 0.1505 1.0
O O54 4 0.0706 0.2726 0.9899 1.0
O O55 4 0.1134 0.3282 0.8177 1.0
O O56 4 0.1474 0.8766 0.9899 1.0
O O57 4 0.1694 0.1113 0.2672 1.0
O O58 4 0.2016 0.7813 0.3765 1.0
O O59 4 0.2107 0.6089 0.4289 1.0
O O60 4 0.2224 0.9094 0.4433 1.0
O O61 4 0.2386 0.5648 0.6025 1.0
O O62 4 0.2482 0.4444 0.7666 1.0
]
|
[0.402,0.511,0.402,0.583,0.49,0.574,0.462,0.574,0.462,0.255,0.363,0.363,0.401,0.401,0.656,0.255,0.656,0.294,0.352,0.352,1.0,0.997,0.961,0.853,0.779,0.776,0.761,0.745,0.739,0.671,0.665,0.638,0.621,0.621,0.617,0.603,0.585,0.571,0.55,0.54]
|
COD
|
2235877
|
C28H21ClN4O4
|
data_[H84C112N16Cl4O16]
loop_
_atom_type_symbol
_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 [7.5539]
_cell_length_b [23.3320]
_cell_length_c [13.6027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C28N4ClO4]
_chemical_formula_sum '[H84 C112 N16 Cl4 O16]'
_cell_volume [2390.7729]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.1713 0.5060 1.0
H H1 4 0.0330 0.2465 0.7648 1.0
H H2 4 0.0549 0.0124 0.7435 1.0
H H3 4 0.0764 0.5527 0.2696 1.0
H H4 4 0.0956 0.0198 0.2056 1.0
H H5 4 0.1037 0.0662 0.9003 1.0
H H6 4 0.1104 0.7130 0.3576 1.0
H H7 4 0.1146 0.0713 0.0155 1.0
H H8 4 0.1796 0.6340 0.4132 1.0
H H9 4 0.1820 0.5820 0.8690 1.0
H H10 4 0.2833 0.0538 0.9620 1.0
H H11 4 0.2980 0.5477 0.4721 1.0
H H12 4 0.3000 0.7059 0.6776 1.0
H H13 4 0.3386 0.6199 0.0070 1.0
H H14 4 0.3489 0.1281 0.1570 1.0
H H15 4 0.3607 0.0347 0.6417 1.0
H H16 4 0.4157 0.1901 0.5132 1.0
H H17 4 0.4167 0.6200 0.7363 1.0
H H18 4 0.4277 0.5631 0.1409 1.0
H H19 4 0.4758 0.2034 0.2481 1.0
H H20 4 0.4899 0.7074 0.8223 1.0
C C21 4 0.0066 0.0234 0.2520 1.0
C C22 4 0.0134 0.1453 0.3664 1.0
C C23 4 0.0845 0.7417 0.4018 1.0
C C24 4 0.0928 0.0389 0.3510 1.0
C C25 4 0.0978 0.0909 0.3964 1.0
C C26 4 0.1258 0.1642 0.7703 1.0
C C27 4 0.1336 0.7338 0.5071 1.0
C C28 4 0.1779 0.0770 0.9577 1.0
C C29 4 0.1818 0.0003 0.4211 1.0
C C30 4 0.2064 0.1740 0.8711 1.0
C C31 4 0.2186 0.5587 0.9222 1.0
C C32 4 0.2211 0.6791 0.5396 1.0
C C33 4 0.2252 0.6313 0.4784 1.0
C C34 4 0.2279 0.1385 0.9502 1.0
C C35 4 0.2346 0.0331 0.5039 1.0
C C36 4 0.2966 0.5794 0.5135 1.0
C C37 4 0.2970 0.6741 0.6364 1.0
C C38 4 0.3092 0.1734 0.0288 1.0
C C39 4 0.3112 0.5811 0.0051 1.0
C C40 4 0.3267 0.0116 0.5879 1.0
C C41 4 0.3311 0.2278 0.9890 1.0
C C42 4 0.3632 0.1638 0.1282 1.0
C C43 4 0.3648 0.5756 0.6098 1.0
C C44 4 0.3650 0.5466 0.0866 1.0
C C45 4 0.3677 0.6228 0.6717 1.0
C C46 4 0.4041 0.2261 0.5416 1.0
C C47 4 0.4381 0.2090 0.1821 1.0
C C48 4 0.4586 0.2368 0.6393 1.0
N N49 4 0.0059 0.7122 0.8693 1.0
N N50 4 0.0177 0.6808 0.0564 1.0
N N51 4 0.0473 0.2123 0.7288 1.0
N N52 4 0.1004 0.7315 0.0785 1.0
Cl Cl53 4 0.4503 0.5106 0.6561 1.0
O O54 4 0.0296 0.6571 0.2202 1.0
O O55 4 0.1284 0.1179 0.7294 1.0
O O56 4 0.1830 0.0891 0.4903 1.0
O O57 4 0.2677 0.2293 0.8920 1.0
]
|
[0.276,0.333,0.356,0.341,0.28,0.084,0.192,0.286,0.451,0.303,0.222,0.214,0.605,0.234,0.584,0.575,0.596,0.16,0.406,0.769,1.0,0.473,0.309,0.2,0.133,0.125,0.104,0.1,0.089,0.085,0.074,0.072,0.07,0.068,0.067,0.065,0.063,0.063,0.061,0.06]
|
COD
|
2218207
|
C29H16F6N2S2
|
data_[H64C116S8N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.9870]
_cell_length_b [9.2760]
_cell_length_c [10.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H16C29S2(NF3)2]
_chemical_formula_sum '[H64 C116 S8 N8 F24]'
_cell_volume [2483.9140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0138 0.0603 0.6302 1.0
H H1 8 0.0358 0.2039 0.5704 1.0
H H2 8 0.0714 0.0602 0.5775 1.0
H H3 8 0.0981 0.3621 0.9893 1.0
H H4 8 0.1462 0.2791 0.1693 1.0
H H5 8 0.2010 0.4882 0.9012 1.0
H H6 8 0.2177 0.2624 0.3248 1.0
H H7 8 0.2265 0.0260 0.9445 1.0
C C8 8 0.0247 0.3973 0.7823 1.0
C C9 8 0.0420 0.4517 0.3172 1.0
C C10 8 0.0460 0.1178 0.6201 1.0
C C11 8 0.0626 0.2802 0.8183 1.0
C C12 8 0.0718 0.1622 0.7454 1.0
C C13 8 0.0989 0.2871 0.9294 1.0
C C14 8 0.1350 0.1761 0.9418 1.0
C C15 8 0.1772 0.2247 0.1548 1.0
C C16 8 0.1792 0.1560 0.0408 1.0
C C17 8 0.1910 0.3748 0.6755 1.0
C C18 8 0.2196 0.2150 0.2473 1.0
C C19 8 0.2250 0.0750 0.0215 1.0
C C20 8 0.2321 0.4344 0.8868 1.0
C C21 8 0.2349 0.3645 0.7735 1.0
C C22 4 0.0000 0.3510 0.2500 1.0
S S23 8 0.1244 0.0608 0.8152 1.0
N N24 8 0.1579 0.3836 0.5943 1.0
F F25 8 0.0225 0.2669 0.1698 1.0
F F26 8 0.0431 0.4299 0.4426 1.0
F F27 8 0.0920 0.4206 0.2907 1.0
]
|
[0.475,0.427,0.968,0.431,0.65,0.568,0.472,0.67,0.148,0.704,0.566,0.59,0.384,0.544,0.388,0.67,0.568,0.359,0.681,0.482,1.0,0.969,0.868,0.727,0.623,0.562,0.533,0.475,0.465,0.456,0.443,0.396,0.377,0.373,0.346,0.338,0.335,0.31,0.304,0.292]
|
COD
|
2108204
|
C14H16N2O2S
|
data_[H192C168S12N24O24]
loop_
_atom_type_symbol
_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 [13.4996]
_cell_length_b [14.5841]
_cell_length_c [20.5461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C14S(NO)2]
_chemical_formula_sum '[H192 C168 S12 N24 O24]'
_cell_volume [4045.1062]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0084 0.8338 0.9799 1.0
H H1 4 0.0116 0.0367 0.0036 1.0
H H2 4 0.0262 0.0910 0.9361 1.0
H H3 4 0.0313 0.9912 0.2072 1.0
H H4 4 0.0341 0.3489 0.1954 1.0
H H5 4 0.0398 0.7015 0.3104 1.0
H H6 4 0.0455 0.8529 0.6564 1.0
H H7 4 0.0458 0.6801 0.9992 1.0
H H8 4 0.0557 0.0573 0.7884 1.0
H H9 4 0.0560 0.2284 0.9878 1.0
H H10 4 0.0568 0.0219 0.6370 1.0
H H11 4 0.0667 0.3239 0.6474 1.0
H H12 4 0.0777 0.5100 0.9455 1.0
H H13 4 0.0806 0.8571 0.3235 1.0
H H14 4 0.0880 0.9947 0.5233 1.0
H H15 4 0.0928 0.4463 0.5755 1.0
H H16 4 0.1015 0.1196 0.6155 1.0
H H17 4 0.1016 0.3424 0.7573 1.0
H H18 4 0.1029 0.7758 0.6157 1.0
H H19 4 0.1052 0.8288 0.0245 1.0
H H20 4 0.1060 0.8981 0.1292 1.0
H H21 4 0.1143 0.0362 0.3262 1.0
H H22 4 0.1187 0.2333 0.3243 1.0
H H23 4 0.1286 0.9201 0.4268 1.0
H H24 4 0.1358 0.5286 0.3009 1.0
H H25 4 0.1422 0.1010 0.2654 1.0
H H26 4 0.1452 0.7588 0.7751 1.0
H H27 4 0.1544 0.5857 0.6142 1.0
H H28 4 0.1547 0.3785 0.4662 1.0
H H29 4 0.1558 0.8241 0.6765 1.0
H H30 4 0.1616 0.3748 0.1081 1.0
H H31 4 0.1623 0.4815 0.7963 1.0
H H32 4 0.1892 0.6240 0.1244 1.0
H H33 4 0.1921 0.6635 0.0518 1.0
H H34 4 0.1979 0.7321 0.1125 1.0
H H35 4 0.2019 0.4484 0.0109 1.0
H H36 4 0.2042 0.7051 0.3358 1.0
H H37 4 0.2055 0.1868 0.7506 1.0
H H38 4 0.2134 0.7808 0.9130 1.0
H H39 4 0.2191 0.1013 0.7995 1.0
H H40 4 0.2207 0.7778 0.3931 1.0
H H41 4 0.2286 0.4731 0.3885 1.0
H H42 4 0.2303 0.1021 0.0917 1.0
H H43 4 0.2308 0.8749 0.9523 1.0
H H44 4 0.2369 0.6708 0.4065 1.0
H H45 4 0.2394 0.6709 0.7012 1.0
H H46 4 0.2446 0.6281 0.7729 1.0
H H47 4 0.2476 0.1879 0.0438 1.0
C C48 4 0.0068 0.4685 0.3281 1.0
C C49 4 0.0123 0.3893 0.1007 1.0
C C50 4 0.0123 0.6680 0.1521 1.0
C C51 4 0.0139 0.7144 0.0358 1.0
C C52 4 0.0151 0.8362 0.3392 1.0
C C53 4 0.0164 0.3789 0.4266 1.0
C C54 4 0.0190 0.7313 0.3520 1.0
C C55 4 0.0330 0.8174 0.0238 1.0
C C56 4 0.0351 0.1936 0.8129 1.0
C C57 4 0.0359 0.1772 0.0174 1.0
C C58 4 0.0370 0.9703 0.4966 1.0
C C59 4 0.0377 0.9129 0.1253 1.0
C C60 4 0.0493 0.0861 0.9817 1.0
C C61 4 0.0572 0.6583 0.8116 1.0
C C62 4 0.0611 0.9258 0.4392 1.0
C C63 4 0.0611 0.4792 0.9847 1.0
C C64 4 0.0719 0.6899 0.4637 1.0
C C65 4 0.0731 0.1181 0.7688 1.0
C C66 4 0.0849 0.1979 0.1330 1.0
C C67 4 0.0907 0.0779 0.6528 1.0
C C68 4 0.0914 0.3807 0.6631 1.0
C C69 4 0.0925 0.8018 0.6592 1.0
C C70 4 0.0957 0.1956 0.4680 1.0
C C71 4 0.0995 0.1758 0.3477 1.0
C C72 4 0.1056 0.4907 0.3329 1.0
C C73 4 0.1071 0.4534 0.6205 1.0
C C74 4 0.1104 0.3988 0.0814 1.0
C C75 4 0.1121 0.3918 0.7280 1.0
C C76 4 0.1144 0.7020 0.7569 1.0
C C77 4 0.1163 0.4016 0.4311 1.0
C C78 4 0.1345 0.4431 0.0236 1.0
C C79 4 0.1436 0.5364 0.6436 1.0
C C80 4 0.1471 0.0942 0.3132 1.0
C C81 4 0.1483 0.4747 0.7513 1.0
C C82 4 0.1605 0.4576 0.3846 1.0
C C83 4 0.1643 0.5479 0.7089 1.0
C C84 4 0.1689 0.6749 0.0963 1.0
C C85 4 0.1842 0.1232 0.7601 1.0
C C86 4 0.1973 0.7159 0.3826 1.0
C C87 4 0.2003 0.6392 0.7353 1.0
C C88 4 0.2018 0.1373 0.0550 1.0
C C89 4 0.2499 0.1605 0.4131 1.0
S S90 4 0.1811 0.0628 0.9846 1.0
S S91 4 0.2081 0.0486 0.6913 1.0
S S92 4 0.2238 0.9049 0.8393 1.0
N N93 4 0.0320 0.1229 0.7030 1.0
N N94 4 0.0527 0.7310 0.7025 1.0
N N95 4 0.0606 0.6823 0.0965 1.0
N N96 4 0.0930 0.7070 0.4012 1.0
N N97 4 0.1048 0.1728 0.0720 1.0
N N98 4 0.1434 0.1770 0.4126 1.0
O O99 4 0.0541 0.6473 0.2036 1.0
O O100 4 0.0846 0.2171 0.8598 1.0
O O101 4 0.0921 0.6543 0.8670 1.0
O O102 4 0.1360 0.6805 0.5060 1.0
O O103 4 0.1382 0.2008 0.5209 1.0
O O104 4 0.1475 0.1970 0.1762 1.0
]
|
[0.281,0.308,0.317,0.317,0.153,0.146,0.246,0.246,0.25,0.26,0.26,0.289,0.275,0.555,0.271,0.199,0.296,0.296,0.258,0.417,1.0,0.513,0.445,0.423,0.408,0.392,0.38,0.365,0.355,0.342,0.34,0.339,0.244,0.227,0.217,0.202,0.201,0.199,0.182,0.155]
|
COD
|
2221356
|
C20H19Cl2NO
|
data_[H76C80N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9950]
_cell_length_b [12.1800]
_cell_length_c [20.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C20NCl2O]
_chemical_formula_sum '[H76 C80 N4 Cl8 O4]'
_cell_volume [1769.5853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0035 0.9874 0.7737 1.0
H H1 4 0.0039 0.5430 0.2664 1.0
H H2 4 0.0141 0.7906 0.7782 1.0
H H3 4 0.0236 0.0763 0.8768 1.0
H H4 4 0.0330 0.2548 0.9628 1.0
H H5 4 0.0609 0.3227 0.0666 1.0
H H6 4 0.0767 0.7017 0.9459 1.0
H H7 4 0.0839 0.8690 0.0035 1.0
H H8 4 0.1220 0.9708 0.4009 1.0
H H9 4 0.1230 0.5222 0.9077 1.0
H H10 4 0.1308 0.2316 0.3106 1.0
H H11 4 0.1404 0.0148 0.0760 1.0
H H12 4 0.1483 0.4910 0.5365 1.0
H H13 4 0.1583 0.2050 0.6354 1.0
H H14 4 0.1617 0.9400 0.8193 1.0
H H15 4 0.1760 0.1816 0.4342 1.0
H H16 4 0.1829 0.5398 0.6429 1.0
H H17 4 0.1894 0.3411 0.7114 1.0
H H18 4 0.2105 0.6025 0.3453 1.0
C C19 4 0.0237 0.8552 0.4622 1.0
C C20 4 0.0248 0.9474 0.8134 1.0
C C21 4 0.0392 0.8149 0.5241 1.0
C C22 4 0.0506 0.3822 0.2812 1.0
C C23 4 0.0574 0.5130 0.6308 1.0
C C24 4 0.0633 0.3339 0.6925 1.0
C C25 4 0.0717 0.4927 0.2912 1.0
C C26 4 0.0754 0.4471 0.5675 1.0
C C27 4 0.0815 0.2712 0.6283 1.0
C C28 4 0.1088 0.7383 0.9052 1.0
C C29 4 0.1155 0.9109 0.9647 1.0
C C30 4 0.1339 0.9442 0.4427 1.0
C C31 4 0.1490 0.3062 0.3179 1.0
C C32 4 0.1633 0.8652 0.5657 1.0
C C33 4 0.1852 0.3450 0.5820 1.0
C C34 4 0.1944 0.5277 0.3382 1.0
C C35 4 0.2048 0.5473 0.8756 1.0
C C36 4 0.2249 0.0468 0.0469 1.0
C C37 4 0.2255 0.6593 0.8653 1.0
C C38 4 0.2390 0.0063 0.9846 1.0
N N39 4 0.2172 0.8375 0.9205 1.0
Cl Cl40 4 0.1028 0.8367 0.2792 1.0
Cl Cl41 4 0.1777 0.8187 0.6450 1.0
O O42 4 0.1595 0.6774 0.0589 1.0
]
|
[0.215,0.2,0.496,0.216,0.317,0.458,0.294,0.22,0.22,0.378,0.403,0.403,0.216,0.357,0.216,0.277,0.342,0.297,0.439,0.286,1.0,0.555,0.548,0.511,0.454,0.333,0.332,0.323,0.321,0.313,0.288,0.287,0.229,0.227,0.224,0.221,0.211,0.204,0.204,0.203]
|
COD
|
1529382
|
C4H5N5O3
|
data_[H40C32N40O24]
loop_
_atom_type_symbol
_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 [8.2079]
_cell_length_b [13.0960]
_cell_length_c [13.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4N5O3]
_chemical_formula_sum '[H40 C32 N40 O24]'
_cell_volume [1442.0443]
_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 0.0180 0.0000 0.7689 1.0
H H1 4 0.0300 0.5824 0.4165 1.0
H H2 4 0.1180 0.2360 0.4959 1.0
H H3 4 0.1260 0.0960 0.7870 1.0
H H4 4 0.1920 0.0020 0.7400 1.0
H H5 4 0.2970 0.0740 0.2840 1.0
H H6 4 0.4250 0.5781 0.5641 1.0
H H7 4 0.4340 0.2045 0.7093 1.0
H H8 4 0.4420 0.1530 0.3070 1.0
H H9 4 0.4470 0.0630 0.2450 1.0
C C10 4 0.1306 0.0240 0.7883 1.0
C C11 4 0.1864 0.6125 0.5311 1.0
C C12 4 0.2048 0.6958 0.6605 1.0
C C13 4 0.2179 0.5118 0.3875 1.0
C C14 4 0.2413 0.0317 0.5053 1.0
C C15 4 0.2933 0.1618 0.5883 1.0
C C16 4 0.3055 0.1723 0.1682 1.0
C C17 4 0.3816 0.1146 0.2589 1.0
N N18 4 0.0935 0.6699 0.5797 1.0
N N19 4 0.1255 0.5669 0.4420 1.0
N N20 4 0.1366 0.0960 0.4544 1.0
N N21 4 0.1620 0.7405 0.2388 1.0
N N22 4 0.1738 0.1820 0.5100 1.0
N N23 4 0.2440 0.5738 0.9721 1.0
N N24 4 0.3413 0.0654 0.5877 1.0
N N25 4 0.3417 0.6068 0.5822 1.0
N N26 4 0.3564 0.6612 0.6680 1.0
N N27 4 0.3570 0.2292 0.6626 1.0
O O28 4 0.0155 0.7257 0.2384 1.0
O O29 4 0.1624 0.5952 0.8922 1.0
O O30 4 0.2021 0.1358 0.1018 1.0
O O31 4 0.2765 0.7065 0.2998 1.0
O O32 4 0.3273 0.6339 0.0273 1.0
O O33 4 0.3632 0.0048 0.9203 1.0
]
|
[0.245,0.261,0.308,0.285,0.35,0.21,0.337,0.229,0.336,0.272,0.257,0.384,0.261,0.233,0.461,0.268,0.593,0.325,0.173,0.393,1.0,0.544,0.485,0.39,0.378,0.375,0.241,0.235,0.228,0.221,0.217,0.215,0.19,0.166,0.161,0.148,0.134,0.131,0.125,0.108]
|
COD
|
2205149
|
C24H25Cl2N5O5Ru
|
data_[H100Ru4C96N20Cl8O20]
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 [P2_1/c]
_cell_length_a [14.7680]
_cell_length_b [13.0480]
_cell_length_c [15.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25RuC24N5Cl2O5]
_chemical_formula_sum '[H100 Ru4 C96 N20 Cl8 O20]'
_cell_volume [2557.9977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0373 0.5339 0.1808 1.0
H H1 4 0.0581 0.6259 0.9188 1.0
H H2 4 0.0595 0.6712 0.6382 1.0
H H3 4 0.0649 0.0090 0.1488 1.0
H H4 4 0.0655 0.2112 0.7418 1.0
H H5 4 0.0972 0.1462 0.3497 1.0
H H6 4 0.1046 0.6738 0.0680 1.0
H H7 4 0.1333 0.5933 0.8791 1.0
H H8 4 0.1726 0.0996 0.1029 1.0
H H9 4 0.1998 0.5627 0.3180 1.0
H H10 4 0.2186 0.6769 0.1515 1.0
H H11 4 0.2567 0.5197 0.0627 1.0
H H12 4 0.2717 0.0103 0.0470 1.0
H H13 4 0.2734 0.1867 0.9262 1.0
H H14 4 0.2860 0.2267 0.8358 1.0
Ru Ru15 4 0.2945 0.7230 0.4980 1.0
H H16 4 0.3322 0.0889 0.4726 1.0
H H17 4 0.3346 0.1228 0.8858 1.0
H H18 4 0.3845 0.7166 0.8448 1.0
H H19 4 0.3930 0.0922 0.3526 1.0
H H20 4 0.3969 0.2352 0.1468 1.0
H H21 4 0.4010 0.5002 0.2400 1.0
H H22 4 0.4186 0.5623 0.7904 1.0
H H23 4 0.4544 0.0757 0.1244 1.0
H H24 4 0.4662 0.2006 0.9819 1.0
H H25 4 0.4899 0.1768 0.7973 1.0
C C26 4 0.0116 0.2428 0.2317 1.0
C C27 4 0.0305 0.1578 0.2949 1.0
C C28 4 0.0486 0.5915 0.2233 1.0
C C29 4 0.0871 0.7415 0.8456 1.0
C C30 4 0.1037 0.6334 0.6207 1.0
C C31 4 0.1065 0.5265 0.6264 1.0
C C32 4 0.1155 0.6466 0.9109 1.0
C C33 4 0.1455 0.6095 0.3046 1.0
C C34 4 0.1656 0.6830 0.5896 1.0
C C35 4 0.1698 0.0269 0.0994 1.0
C C36 4 0.1708 0.7013 0.0866 1.0
C C37 4 0.2290 0.5268 0.5670 1.0
C C38 4 0.2837 0.5811 0.0508 1.0
C C39 4 0.3185 0.1902 0.8977 1.0
C C40 4 0.3213 0.5665 0.9734 1.0
C C41 4 0.3423 0.0271 0.4451 1.0
C C42 4 0.3730 0.6542 0.8704 1.0
C C43 4 0.3736 0.6211 0.1445 1.0
C C44 4 0.3788 0.0289 0.3747 1.0
C C45 4 0.3938 0.5624 0.8381 1.0
C C46 4 0.4242 0.5663 0.2335 1.0
C C47 4 0.4572 0.2055 0.1995 1.0
C C48 4 0.4874 0.7427 0.7106 1.0
C C49 4 0.4900 0.1107 0.1869 1.0
N N50 4 0.1640 0.6917 0.3646 1.0
N N51 4 0.2043 0.6670 0.0119 1.0
N N52 4 0.2284 0.6308 0.5626 1.0
N N53 4 0.3366 0.6574 0.9376 1.0
N N54 4 0.4020 0.7171 0.1338 1.0
Cl Cl55 4 0.1492 0.1457 0.5852 1.0
Cl Cl56 4 0.4035 0.5934 0.4832 1.0
O O57 4 0.0849 0.2323 0.5645 1.0
O O58 4 0.0911 0.0672 0.5122 1.0
O O59 4 0.1692 0.1020 0.6772 1.0
O O60 4 0.2352 0.1672 0.5736 1.0
O O61 4 0.4071 0.2398 0.9630 1.0
]
|
[0.107,0.212,0.148,0.414,0.151,0.151,0.262,0.506,0.335,0.216,0.335,0.471,0.377,0.217,0.201,0.894,0.43,0.517,0.36,0.508,1.0,1.0,0.68,0.375,0.344,0.337,0.322,0.282,0.271,0.267,0.266,0.256,0.219,0.217,0.194,0.186,0.183,0.181,0.179,0.175]
|
COD
|
2234536
|
C31H26O6
|
data_[H52C62O12]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [10.5657]
_cell_length_b [10.9275]
_cell_length_c [11.8961]
_cell_angle_alpha [71.2500]
_cell_angle_beta [77.8890]
_cell_angle_gamma [76.6560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C31O6]
_chemical_formula_sum '[H52 C62 O12]'
_cell_volume [1251.6961]
_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 0.0123 0.6832 0.2221 1.0
H H1 2 0.0492 0.3504 0.1364 1.0
H H2 2 0.0699 0.5686 0.0815 1.0
H H3 2 0.0714 0.4186 0.5842 1.0
H H4 2 0.1056 0.6325 0.5305 1.0
H H5 2 0.1277 0.0142 0.8880 1.0
H H6 2 0.1460 0.8082 0.6294 1.0
H H7 2 0.1688 0.2052 0.5352 1.0
H H8 2 0.1909 0.1673 0.2916 1.0
H H9 2 0.1929 0.8143 0.8459 1.0
H H10 2 0.2062 0.0235 0.3749 1.0
H H11 2 0.2102 0.1496 0.6637 1.0
H H12 2 0.2732 0.4010 0.7753 1.0
H H13 2 0.2744 0.4607 0.2939 1.0
H H14 2 0.3058 0.1147 0.5540 1.0
H H15 2 0.3097 0.6384 0.9712 1.0
H H16 2 0.3243 0.5289 0.7636 1.0
H H17 2 0.3275 0.4632 0.4709 1.0
H H18 2 0.3578 0.6537 0.1468 1.0
H H19 2 0.3673 0.4022 0.1013 1.0
H H20 2 0.3891 0.8472 0.5350 1.0
H H21 2 0.4247 0.4020 0.7511 1.0
H H22 2 0.4251 0.0591 0.2337 1.0
H H23 2 0.4409 0.8522 0.7119 1.0
H H24 2 0.4434 0.0330 0.1089 1.0
H H25 2 0.4971 0.3102 0.5561 1.0
C C26 2 0.0016 0.5961 0.2435 1.0
C C27 2 0.0225 0.3971 0.1928 1.0
C C28 2 0.0241 0.0923 0.3286 1.0
C C29 2 0.0291 0.0288 0.6503 1.0
C C30 2 0.0308 0.6645 0.6915 1.0
C C31 2 0.0366 0.5275 0.1602 1.0
C C32 2 0.0493 0.4646 0.6411 1.0
C C33 2 0.0593 0.7986 0.6604 1.0
C C34 2 0.0681 0.5936 0.6082 1.0
C C35 2 0.1715 0.0812 0.3031 1.0
C C36 2 0.1741 0.9427 0.9393 1.0
C C37 2 0.1780 0.0678 0.0889 1.0
C C38 2 0.2061 0.9526 0.0429 1.0
C C39 2 0.2134 0.8235 0.9148 1.0
C C40 2 0.2154 0.1312 0.5890 1.0
C C41 2 0.2502 0.0322 0.1969 1.0
C C42 2 0.2727 0.8452 0.1206 1.0
C C43 2 0.2827 0.7172 0.9909 1.0
C C44 2 0.2904 0.8822 0.2249 1.0
C C45 2 0.3125 0.7257 0.0951 1.0
C C46 2 0.3415 0.4347 0.7916 1.0
C C47 2 0.3427 0.3983 0.3276 1.0
C C48 2 0.3679 0.2633 0.9701 1.0
C C49 2 0.3745 0.4000 0.4338 1.0
C C50 2 0.3773 0.2249 0.1006 1.0
C C51 2 0.3834 0.3165 0.1505 1.0
C C52 2 0.3855 0.0807 0.1616 1.0
C C53 2 0.4111 0.3048 0.2702 1.0
C C54 2 0.4569 0.7850 0.5698 1.0
C C55 2 0.4753 0.3085 0.4849 1.0
C C56 2 0.4878 0.7879 0.6760 1.0
O O57 2 0.0354 0.8729 0.3296 1.0
O O58 2 0.1072 0.1708 0.0506 1.0
O O59 2 0.1573 0.0176 0.6103 1.0
O O60 2 0.3351 0.8103 0.3131 1.0
O O61 2 0.3447 0.3930 0.9194 1.0
O O62 2 0.3842 0.1850 0.9149 1.0
]
|
[0.291,0.325,0.225,0.2,0.36,0.232,0.269,0.222,0.243,0.319,0.292,0.248,0.249,0.249,0.189,0.121,0.253,0.378,0.487,0.341,1.0,0.89,0.806,0.748,0.65,0.558,0.492,0.478,0.477,0.368,0.367,0.335,0.329,0.32,0.275,0.266,0.227,0.226,0.217,0.207]
|
COD
|
2012757
|
C20H30O4
|
data_[H120C80O16]
loop_
_atom_type_symbol
_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 [6.5680]
_cell_length_b [13.2820]
_cell_length_c [20.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15(C5O)2]
_chemical_formula_sum '[H120 C80 O16]'
_cell_volume [1814.5997]
_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 0.0114 0.6011 0.6911 1.0
H H1 4 0.0239 0.7835 0.9215 1.0
H H2 4 0.0288 0.9575 0.2330 1.0
H H3 4 0.0312 0.4642 0.6439 1.0
H H4 4 0.0333 0.2712 0.8382 1.0
H H5 4 0.0370 0.4839 0.4383 1.0
H H6 4 0.0481 0.2750 0.2585 1.0
H H7 4 0.0532 0.0372 0.5324 1.0
H H8 4 0.0625 0.6576 0.5769 1.0
H H9 4 0.0660 0.0141 0.6062 1.0
H H10 4 0.0729 0.2589 0.7305 1.0
H H11 4 0.0874 0.3824 0.3512 1.0
H H12 4 0.0875 0.1435 0.7156 1.0
H H13 4 0.0942 0.2094 0.3582 1.0
H H14 4 0.1052 0.8222 0.4635 1.0
H H15 4 0.1082 0.2221 0.6598 1.0
H H16 4 0.1104 0.8256 0.6125 1.0
H H17 4 0.1106 0.3085 0.4618 1.0
H H18 4 0.1107 0.2932 0.0047 1.0
H H19 4 0.1115 0.1229 0.5808 1.0
H H20 4 0.1119 0.5046 0.7895 1.0
H H21 4 0.1233 0.1763 0.1801 1.0
H H22 4 0.1697 0.5746 0.1886 1.0
H H23 4 0.1806 0.6828 0.9976 1.0
H H24 4 0.1938 0.8516 0.7246 1.0
H H25 4 0.1952 0.4918 0.4945 1.0
H H26 4 0.2025 0.0824 0.3165 1.0
H H27 4 0.2147 0.8408 0.9484 1.0
H H28 4 0.2150 0.5468 0.3302 1.0
H H29 4 0.2229 0.5574 0.4324 1.0
C C30 4 0.0163 0.3707 0.1532 1.0
C C31 4 0.0298 0.0638 0.5747 1.0
C C32 4 0.0352 0.3149 0.0399 1.0
C C33 4 0.0413 0.2074 0.6997 1.0
C C34 4 0.1042 0.4762 0.2493 1.0
C C35 4 0.1042 0.7729 0.6448 1.0
C C36 4 0.1270 0.3354 0.0945 1.0
C C37 4 0.1347 0.5915 0.6653 1.0
C C38 4 0.1529 0.6715 0.6133 1.0
C C39 4 0.1714 0.7831 0.9232 1.0
C C40 4 0.1729 0.3908 0.2054 1.0
C C41 4 0.1781 0.4934 0.4486 1.0
C C42 4 0.1884 0.2898 0.2456 1.0
C C43 4 0.1891 0.7036 0.8109 1.0
C C44 4 0.1950 0.5910 0.9180 1.0
C C45 4 0.2344 0.3933 0.3472 1.0
C C46 4 0.2431 0.2081 0.3553 1.0
C C47 4 0.2433 0.6874 0.9555 1.0
C C48 4 0.2474 0.2022 0.1991 1.0
C C49 4 0.2499 0.4876 0.3052 1.0
O O50 4 0.0783 0.5685 0.2151 1.0
O O51 4 0.1390 0.4933 0.6367 1.0
O O52 4 0.1655 0.8791 0.3419 1.0
O O53 4 0.1979 0.8889 0.8317 1.0
]
|
[0.174,0.094,0.167,0.422,0.468,0.155,0.203,0.476,0.301,0.455,0.413,0.189,0.516,0.414,0.205,0.394,0.383,0.788,0.508,0.242,1.0,0.952,0.767,0.714,0.512,0.511,0.499,0.461,0.389,0.349,0.304,0.296,0.252,0.247,0.243,0.236,0.21,0.202,0.201,0.181]
|
COD
|
2211592
|
C21H17N3O5
|
data_[H68C84N12O20]
loop_
_atom_type_symbol
_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 [8.1110]
_cell_length_b [14.9650]
_cell_length_c [16.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C21N3O5]
_chemical_formula_sum '[H68 C84 N12 O20]'
_cell_volume [1909.7365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0362 0.1018 0.6443 1.0
H H1 4 0.0409 0.6924 0.2117 1.0
H H2 4 0.0426 0.5038 0.7649 1.0
H H3 4 0.1223 0.7103 0.6199 1.0
H H4 4 0.1330 0.0203 0.1391 1.0
H H5 4 0.1749 0.1472 0.4513 1.0
H H6 4 0.2194 0.0566 0.0279 1.0
H H7 4 0.2461 0.6010 0.9906 1.0
H H8 4 0.2989 0.1174 0.3412 1.0
H H9 4 0.2993 0.6602 0.4535 1.0
H H10 4 0.3212 0.1020 0.9075 1.0
H H11 4 0.3389 0.1512 0.5889 1.0
H H12 4 0.3400 0.1980 0.8025 1.0
H H13 4 0.3729 0.6274 0.8817 1.0
H H14 4 0.4000 0.6904 0.3357 1.0
H H15 4 0.4725 0.6806 0.6442 1.0
H H16 4 0.4928 0.2150 0.7619 1.0
C C17 4 0.0044 0.1229 0.6918 1.0
C C18 4 0.0048 0.2138 0.7081 1.0
C C19 4 0.0422 0.7464 0.7218 1.0
C C20 4 0.0430 0.5649 0.7544 1.0
C C21 4 0.0907 0.6885 0.6672 1.0
C C22 4 0.0926 0.5963 0.6825 1.0
C C23 4 0.2327 0.5031 0.5149 1.0
C C24 4 0.2916 0.1371 0.4627 1.0
C C25 4 0.2970 0.5257 0.4412 1.0
C C26 4 0.3226 0.6136 0.4203 1.0
C C27 4 0.3361 0.0431 0.8927 1.0
C C28 4 0.3635 0.6093 0.0028 1.0
C C29 4 0.3658 0.1195 0.3968 1.0
C C30 4 0.3740 0.5844 0.1540 1.0
C C31 4 0.3829 0.6315 0.3500 1.0
C C32 4 0.3897 0.1398 0.5448 1.0
C C33 4 0.3972 0.0254 0.8217 1.0
C C34 4 0.4174 0.5631 0.3013 1.0
C C35 4 0.4388 0.6258 0.9376 1.0
C C36 4 0.4509 0.1777 0.8001 1.0
C C37 4 0.4598 0.6050 0.0862 1.0
N N38 4 0.0591 0.2241 0.1523 1.0
N N39 4 0.1389 0.5360 0.6296 1.0
N N40 4 0.1945 0.5644 0.5615 1.0
O O41 4 0.0682 0.2490 0.0820 1.0
O O42 4 0.0959 0.1475 0.1790 1.0
O O43 4 0.2242 0.5713 0.1436 1.0
O O44 4 0.4397 0.0886 0.7707 1.0
O O45 4 0.4852 0.5822 0.2319 1.0
]
|
[0.283,0.182,0.64,0.234,0.252,0.203,0.338,0.207,0.252,0.285,0.4,0.273,0.131,0.403,0.459,0.32,0.25,0.293,0.435,0.457,1.0,0.404,0.36,0.345,0.335,0.312,0.293,0.292,0.279,0.275,0.245,0.227,0.225,0.217,0.177,0.167,0.157,0.153,0.152,0.151]
|
COD
|
2236472
|
C7H10BrN
|
data_[H120C84Br12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0788]
_cell_length_b [20.4320]
_cell_length_c [7.8456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C7BrN]
_chemical_formula_sum '[H120 C84 Br12 N12]'
_cell_volume [2417.1512]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0182 0.2393 0.0381 0.5
H H1 8 0.0380 0.0910 0.1646 1.0
H H2 8 0.0420 0.5892 0.1490 1.0
H H3 8 0.0643 0.0802 0.6564 1.0
H H4 8 0.0901 0.2074 0.9977 0.5
H H5 8 0.1117 0.5360 0.2010 1.0
H H6 8 0.1134 0.5908 0.7989 1.0
H H7 8 0.1141 0.2181 0.9842 0.5
H H8 8 0.1372 0.6103 0.2080 1.0
H H9 8 0.1744 0.5839 0.5303 1.0
H H10 8 0.1857 0.0894 0.2883 1.0
H H11 8 0.1895 0.0467 0.4541 1.0
H H12 8 0.1896 0.1233 0.4675 1.0
H H13 8 0.1974 0.7346 0.5366 0.5
H H14 8 0.2031 0.7063 0.4096 0.5
H H15 8 0.2063 0.7217 0.3404 0.5
H H16 4 0.0458 0.7500 0.6561 1.0
H H17 4 0.0836 0.7500 0.1640 1.0
H H18 4 0.1049 0.2500 0.3953 1.0
H H19 4 0.1585 0.2500 0.6681 1.0
C C20 8 0.0140 0.0889 0.2736 1.0
C C21 8 0.0586 0.5826 0.4049 1.0
C C22 8 0.0685 0.0862 0.4130 1.0
C C23 8 0.0765 0.5885 0.7042 1.0
C C24 8 0.0902 0.5792 0.2246 1.0
C C25 8 0.1132 0.5849 0.5439 1.0
C C26 8 0.1671 0.0864 0.4050 1.0
C C27 4 0.0245 0.7500 0.5449 1.0
C C28 4 0.0402 0.2500 0.7839 1.0
C C29 4 0.0655 0.2500 0.4865 1.0
C C30 4 0.0682 0.2500 0.9675 1.0
C C31 4 0.0823 0.7500 0.4087 1.0
C C32 4 0.0977 0.2500 0.6491 1.0
C C33 4 0.1811 0.7500 0.4253 1.0
Br Br34 8 0.1580 0.0736 0.8906 1.0
Br Br35 4 0.1807 0.7500 0.9317 1.0
N N36 8 0.0302 0.0827 0.5688 1.0
N N37 4 0.0475 0.7500 0.2490 1.0
]
|
[0.397,0.442,0.554,0.158,0.84,0.384,0.244,0.321,0.662,0.69,0.429,0.561,0.238,0.514,0.802,0.291,0.85,0.743,0.972,0.252,1.0,0.274,0.259,0.203,0.196,0.162,0.138,0.137,0.11,0.105,0.102,0.098,0.097,0.093,0.092,0.091,0.09,0.081,0.08,0.072]
|
COD
|
2218505
|
C27H41N3O3
|
data_[H82C54N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8476]
_cell_length_b [12.1101]
_cell_length_c [16.0120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H41C27(NO)3]
_chemical_formula_sum '[H82 C54 N6 O6]'
_cell_volume [1327.5188]
_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 0.0200 0.3840 0.8510 1.0
H H1 2 0.0300 0.9930 0.1290 1.0
H H2 2 0.0340 0.4855 0.1088 1.0
H H3 2 0.0386 0.4109 0.5617 1.0
H H4 2 0.0455 0.4611 0.3764 1.0
H H5 2 0.0740 0.8300 0.0074 1.0
H H6 2 0.0755 0.0645 0.7654 1.0
H H7 2 0.0843 0.3943 0.6572 1.0
H H8 2 0.0857 0.2152 0.5259 1.0
H H9 2 0.1003 0.1964 0.6227 1.0
H H10 2 0.1201 0.1829 0.2505 1.0
H H11 2 0.1243 0.7633 0.6132 1.0
H H12 2 0.1853 0.8610 0.8212 1.0
H H13 2 0.2024 0.2731 0.1104 1.0
H H14 2 0.2047 0.2245 0.3366 1.0
H H15 2 0.2057 0.4793 0.6057 1.0
H H16 2 0.2083 0.7162 0.6978 1.0
H H17 2 0.2180 0.1270 0.9068 1.0
H H18 2 0.2301 0.9942 0.7135 1.0
H H19 2 0.2328 0.3622 0.0409 1.0
H H20 2 0.2641 0.1510 0.5650 1.0
H H21 2 0.2692 0.5673 0.2942 1.0
H H22 2 0.2695 0.8343 0.6678 1.0
H H23 2 0.2788 0.2762 0.2533 1.0
H H24 2 0.2878 0.8869 0.3207 1.0
H H25 2 0.2897 0.7878 0.4464 1.0
H H26 2 0.2960 0.0257 0.4045 1.0
H H27 2 0.3080 0.5385 0.1616 1.0
H H28 2 0.3253 0.0063 0.0120 1.0
H H29 2 0.3576 0.4663 0.7430 1.0
H H30 2 0.3606 0.4507 0.3119 1.0
H H31 2 0.3640 0.8740 0.1586 1.0
H H32 2 0.3762 0.5381 0.9223 1.0
H H33 2 0.3784 0.4177 0.1788 1.0
H H34 2 0.3843 0.3108 0.4567 1.0
H H35 2 0.3846 0.9589 0.5266 1.0
H H36 2 0.4046 0.5037 0.4893 1.0
H H37 2 0.4387 0.6862 0.4555 1.0
H H38 2 0.4390 0.0209 0.2370 1.0
H H39 2 0.4642 0.2424 0.6803 1.0
H H40 2 0.4877 0.5549 0.6162 1.0
C C41 2 0.0091 0.3322 0.2842 1.0
C C42 2 0.0623 0.4496 0.3164 1.0
C C43 2 0.0667 0.8930 0.7960 1.0
C C44 2 0.0879 0.4242 0.1420 1.0
C C45 2 0.1033 0.9939 0.7395 1.0
C C46 2 0.1229 0.7008 0.9430 1.0
C C47 2 0.1400 0.3334 0.0803 1.0
C C48 2 0.1402 0.4092 0.6038 1.0
C C49 2 0.1647 0.7817 0.6693 1.0
C C50 2 0.1675 0.2462 0.2809 1.0
C C51 2 0.1734 0.2103 0.5733 1.0
C C52 2 0.2550 0.4890 0.2828 1.0
C C53 2 0.2723 0.4692 0.1875 1.0
C C54 2 0.2858 0.3192 0.5833 1.0
C C55 2 0.3125 0.6752 0.9882 1.0
C C56 2 0.3379 0.1377 0.9339 1.0
C C57 2 0.3935 0.3035 0.8443 1.0
C C58 2 0.4017 0.0662 0.9967 1.0
C C59 2 0.4219 0.5851 0.9643 1.0
C C60 2 0.4246 0.7641 0.4426 1.0
C C61 2 0.4251 0.9058 0.3317 1.0
C C62 2 0.4267 0.9954 0.4007 1.0
C C63 2 0.4292 0.3386 0.5113 1.0
C C64 2 0.4577 0.2256 0.9128 1.0
C C65 2 0.4749 0.3004 0.6379 1.0
C C66 2 0.4941 0.9548 0.4892 1.0
C C67 2 0.4962 0.4516 0.7500 1.0
N N68 2 0.0310 0.7914 0.9655 1.0
N N69 2 0.3702 0.7451 0.0492 1.0
N N70 2 0.4732 0.8749 0.1807 1.0
O O71 2 0.0640 0.6391 0.8859 1.0
O O72 2 0.0718 0.9252 0.1239 1.0
O O73 2 0.2258 0.2976 0.8149 1.0
]
|
[0.328,0.246,0.339,0.284,0.191,0.174,0.289,0.289,0.247,0.227,0.398,0.225,0.438,0.295,0.312,0.187,0.457,0.378,0.249,0.204,1.0,0.991,0.976,0.852,0.781,0.776,0.655,0.622,0.558,0.553,0.541,0.54,0.529,0.524,0.516,0.516,0.482,0.462,0.451,0.437]
|
COD
|
2015256
|
C19H23N3O6
|
data_[H92C76.0N12O24]
loop_
_atom_type_symbol
_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 [16.9333]
_cell_length_b [10.7124]
_cell_length_c [10.5476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C19(NO2)3]
_chemical_formula_sum '[H92 C76.0 N12 O24]'
_cell_volume [1889.9169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0080 0.5056 0.1366 1.0
H H1 4 0.0350 0.1360 0.0780 1.0
H H2 4 0.0385 0.6065 0.9353 1.0
H H3 4 0.0591 0.1950 0.7473 1.0
H H4 4 0.0647 0.2110 0.4150 1.0
H H5 4 0.0708 0.0776 0.8374 1.0
H H6 4 0.0795 0.5509 0.5691 1.0
H H7 4 0.0970 0.7320 0.1880 1.0
H H8 4 0.1294 0.0170 0.4899 1.0
H H9 4 0.1347 0.0095 0.1870 1.0
H H10 4 0.1626 0.6927 0.9221 1.0
H H11 4 0.2320 0.2019 0.0925 1.0
H H12 4 0.2339 0.2067 0.2415 1.0
H H13 4 0.2617 0.5186 0.9091 0.5
H H14 4 0.2655 0.6757 0.5289 1.0
H H15 4 0.2799 0.0310 0.4769 0.5
H H16 4 0.2921 0.5312 0.8468 0.5
H H17 4 0.3075 0.2456 0.6816 1.0
H H18 4 0.3224 0.1456 0.8689 1.0
H H19 4 0.3283 0.0680 0.4824 0.5
H H20 4 0.3406 0.0058 0.3524 0.5
H H21 4 0.3517 0.7196 0.2347 0.591
H H22 4 0.3587 0.0554 0.4201 0.5
H H23 4 0.4222 0.7347 0.6212 0.409
H H24 4 0.4224 0.0933 0.6015 0.591
H H25 4 0.4385 0.5478 0.7873 0.409
H H26 4 0.4559 0.0468 0.5479 0.409
H H27 4 0.4590 0.7152 0.4021 0.591
H H28 4 0.4786 0.6032 0.7222 0.591
H H29 4 0.4955 0.2430 0.6822 0.409
C C30 4 0.0367 0.1491 0.8125 1.0
C C31 4 0.0412 0.5420 0.8716 1.0
C C32 4 0.0471 0.6038 0.7430 1.0
C C33 4 0.0801 0.5128 0.6527 1.0
C C34 4 0.1542 0.7446 0.8505 1.0
C C35 4 0.1905 0.5627 0.2440 1.0
C C36 4 0.2006 0.6462 0.3517 1.0
C C37 4 0.2363 0.0508 0.7595 1.0
C C38 4 0.2502 0.2484 0.1693 1.0
C C39 4 0.2588 0.6205 0.4600 1.0
C C40 4 0.2924 0.0725 0.8637 1.0
C C41 4 0.3054 0.5163 0.4651 1.0
C C42 4 0.3183 0.5053 0.9300 1.0
C C43 4 0.3948 0.6666 0.2313 0.591
C C44 4 0.3964 0.5854 0.1191 1.0
C C45 4 0.4334 0.6897 0.1636 0.409
C C46 4 0.4360 0.0219 0.6503 0.591
C C47 4 0.4560 0.5073 0.1169 0.409
C C48 4 0.4580 0.6632 0.3313 0.591
C C49 4 0.4783 0.0781 0.1766 1.0
C C50 4 0.4811 0.0058 0.2822 0.409
C C51 4 0.4892 0.6830 0.2749 0.409
C C52 4 0.4969 0.0271 0.7543 0.591
N N53 4 0.1004 0.7128 0.7549 1.0
N N54 4 0.3666 0.5086 0.5722 1.0
N N55 4 0.4150 0.0796 0.0698 1.0
O O56 4 0.0311 0.0947 0.1414 1.0
O O57 4 0.0351 0.2273 0.9212 1.0
O O58 4 0.1064 0.0384 0.4158 1.0
O O59 4 0.1422 0.5855 0.1417 1.0
O O60 4 0.2167 0.1301 0.6580 1.0
O O61 4 0.3246 0.5934 0.0364 0.591
O O62 4 0.3527 0.6053 0.9947 0.409
]
|
[0.184,0.306,0.389,0.346,0.338,0.297,0.207,0.427,0.477,0.226,0.24,0.138,0.726,0.279,0.336,0.117,0.492,0.368,0.211,0.631,1.0,0.878,0.757,0.696,0.66,0.654,0.621,0.547,0.504,0.347,0.302,0.289,0.287,0.285,0.282,0.271,0.27,0.264,0.244,0.237]
|
COD
|
2209424
|
C8H12Cl3HgN
|
data_[Hg4H48C32N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9927]
_cell_length_b [7.8267]
_cell_length_c [26.0168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH12C8NCl3]
_chemical_formula_sum '[Hg4 H48 C32 N4 Cl12]'
_cell_volume [1211.0314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2279 0.0083 0.4568 1.0
H H1 4 0.0164 0.2410 0.6891 1.0
H H2 4 0.0712 0.7133 0.7282 1.0
H H3 4 0.1144 0.5386 0.6289 1.0
H H4 4 0.1411 0.1636 0.3395 1.0
H H5 4 0.2313 0.0654 0.0545 1.0
H H6 4 0.2397 0.6202 0.5535 1.0
H H7 4 0.3198 0.2268 0.1347 1.0
H H8 4 0.3461 0.6328 0.6405 1.0
H H9 4 0.4199 0.5133 0.2558 1.0
H H10 4 0.4458 0.5222 0.5652 1.0
H H11 4 0.4650 0.6214 0.3448 1.0
H H12 4 0.4751 0.0372 0.3277 1.0
C C13 4 0.0582 0.2280 0.2662 1.0
C C14 4 0.1127 0.2150 0.2167 1.0
C C15 4 0.1866 0.1590 0.3066 1.0
C C16 4 0.2731 0.5312 0.6251 1.0
C C17 4 0.3102 0.1363 0.2082 1.0
C C18 4 0.3727 0.1250 0.1537 1.0
C C19 4 0.3825 0.0810 0.2995 1.0
C C20 4 0.4464 0.0680 0.2494 1.0
N N21 4 0.2999 0.5266 0.5689 1.0
Cl Cl22 4 0.2012 0.7199 0.4333 1.0
Cl Cl23 4 0.2151 0.1911 0.9547 1.0
Cl Cl24 4 0.2903 0.5323 0.0607 1.0
]
|
[0.333,0.334,0.384,0.386,0.266,0.307,0.515,0.239,0.3,0.545,0.512,0.487,0.252,0.44,0.466,0.483,0.453,0.331,0.264,0.518,1.0,0.81,0.793,0.772,0.693,0.661,0.624,0.591,0.585,0.584,0.55,0.536,0.522,0.515,0.513,0.496,0.491,0.477,0.476,0.47]
|
COD
|
2205517
|
C22H22CuN4O4
|
data_[Cu2H44C44N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8630]
_cell_length_b [10.3923]
_cell_length_c [13.6399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2493]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH22C22(NO)4]
_chemical_formula_sum '[Cu2 H44 C44 N8 O8]'
_cell_volume [1096.1514]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0708 0.1517 0.2167 1.0
H H2 4 0.0989 0.6388 0.1935 1.0
H H3 4 0.1435 0.0148 0.4748 1.0
H H4 4 0.2865 0.6832 0.9458 1.0
H H5 4 0.2928 0.7380 0.0548 1.0
H H6 4 0.3203 0.6236 0.7321 1.0
H H7 4 0.3217 0.0755 0.9574 1.0
H H8 4 0.3423 0.0026 0.7945 1.0
H H9 4 0.3687 0.0783 0.3086 1.0
H H10 4 0.4615 0.2245 0.1956 1.0
H H11 4 0.4632 0.7273 0.0471 1.0
C C12 4 0.0296 0.6035 0.3074 1.0
C C13 4 0.1393 0.2391 0.0275 1.0
C C14 4 0.2440 0.0206 0.9017 1.0
C C15 4 0.2521 0.0373 0.5329 1.0
C C16 4 0.2571 0.5196 0.3125 1.0
C C17 4 0.2794 0.1613 0.5756 1.0
C C18 4 0.3537 0.6878 0.0262 1.0
C C19 4 0.3827 0.5540 0.0746 1.0
C C20 4 0.4282 0.6026 0.7919 1.0
C C21 4 0.4415 0.1932 0.6651 1.0
C C22 4 0.4581 0.0184 0.3376 1.0
N N23 4 0.0991 0.5313 0.3986 1.0
N N24 4 0.1218 0.5985 0.2544 1.0
O O25 4 0.0014 0.7381 0.0587 1.0
O O26 4 0.1737 0.1314 0.0785 1.0
]
|
[0.206,0.292,0.272,0.464,0.165,0.151,0.419,0.32,0.537,0.44,0.532,0.264,0.318,0.127,0.246,0.298,0.383,0.385,0.558,0.42,1.0,0.713,0.682,0.372,0.298,0.291,0.273,0.271,0.249,0.238,0.234,0.21,0.208,0.206,0.199,0.196,0.185,0.183,0.182,0.18]
|
COD
|
2104462
|
BaF4Mn
|
data_[Ba4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2187]
_cell_length_b [15.0985]
_cell_length_c [6.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMnF4]
_chemical_formula_sum '[Ba4 Mn4 F16]'
_cell_volume [382.2244]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.1558 0.9541 1.0
Mn Mn1 4 0.0000 0.4159 -0.0000 1.0
F F2 4 0.0000 0.0784 0.5190 1.0
F F3 4 0.0000 0.3009 0.1960 1.0
F F4 4 0.0000 0.3366 0.7210 1.0
F F5 4 0.0000 0.4632 0.3375 1.0
]
|
[0.598,0.662,0.632,0.495,0.535,0.535,0.349,0.294,0.816,0.816,0.922,0.868,0.934,0.96,0.745,0.864,0.632,0.745,0.881,0.937,1.0,0.994,0.944,0.941,0.907,0.897,0.888,0.886,0.885,0.871,0.864,0.856,0.848,0.836,0.809,0.808,0.8,0.799,0.783,0.765]
|
COD
|
2241320
|
C8H16CdCl2N4S2
|
data_[Cd4H64C32S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5078]
_cell_length_b [14.7201]
_cell_length_c [12.0019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C8S2(N2Cl)2]
_chemical_formula_sum '[Cd4 H64 C32 S8 N16 Cl8]'
_cell_volume [1475.3702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2435 0.2495 0.3268 1.0
H H1 4 0.0179 0.5812 0.9786 0.715
H H2 4 0.0213 0.5871 0.9652 0.285
H H3 4 0.0794 0.6656 0.9185 0.715
H H4 4 0.1028 0.6176 0.5113 1.0
H H5 4 0.1302 0.5758 0.7995 0.285
H H6 4 0.1337 0.5349 0.8222 0.715
H H7 4 0.1458 0.0081 0.1298 1.0
H H8 4 0.1596 0.5145 0.9846 0.285
H H9 4 0.1631 0.6736 0.8511 0.285
H H10 4 0.1761 0.6584 0.1166 0.285
H H11 4 0.1862 0.6413 0.1284 0.715
H H12 4 0.1902 0.1020 0.9923 1.0
H H13 4 0.2239 0.6466 0.6215 1.0
H H14 4 0.2241 0.0086 0.4361 0.715
H H15 4 0.3070 0.6909 0.4500 1.0
H H16 4 0.3284 0.6425 0.8267 0.715
H H17 4 0.3322 0.5017 0.6422 1.0
H H18 4 0.3724 0.5789 0.3378 1.0
H H19 4 0.3837 0.5314 0.8626 0.285
H H20 4 0.4015 0.6299 0.8163 0.285
H H21 4 0.4154 0.5481 0.8447 0.715
H H22 4 0.4368 0.6347 0.5324 1.0
H H23 4 0.4519 0.1282 0.5043 0.285
H H24 4 0.4526 0.1300 0.5077 0.715
C C25 4 0.1124 0.6109 0.9618 0.715
C C26 4 0.1360 0.5785 0.9717 0.285
C C27 4 0.1879 0.6097 0.8638 0.285
C C28 4 0.2005 0.5481 0.8953 0.715
C C29 4 0.2098 0.6080 0.5549 1.0
C C30 4 0.2306 0.5096 0.5905 1.0
C C31 4 0.2737 0.0192 0.8977 1.0
C C32 4 0.3314 0.6317 0.4844 1.0
C C33 4 0.3527 0.5916 0.8784 0.715
C C34 4 0.3630 0.5950 0.8740 0.285
C C35 4 0.3805 0.6426 0.0751 1.0
S S36 4 0.2625 0.0846 0.7767 1.0
S S37 4 0.4928 0.6791 0.2030 1.0
N N38 4 0.2247 0.6335 0.0678 1.0
N N39 4 0.2258 0.0474 0.9908 1.0
N N40 4 0.3317 0.5637 0.3954 1.0
N N41 4 0.4457 0.6234 0.9862 1.0
Cl Cl42 4 0.0006 0.1675 0.2437 1.0
Cl Cl43 4 0.2410 0.2362 0.5365 1.0
]
|
[0.481,0.298,0.294,0.464,0.383,0.615,0.282,0.452,0.451,0.178,0.619,0.294,0.501,0.157,0.167,0.328,0.603,0.451,0.544,0.37,1.0,0.94,0.904,0.87,0.749,0.745,0.61,0.568,0.511,0.507,0.431,0.42,0.415,0.414,0.409,0.393,0.387,0.373,0.369,0.352]
|
COD
|
2108644
|
C22H21NO
|
data_[H168C176N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.3744]
_cell_length_b [16.3790]
_cell_length_c [19.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H21C22NO]
_chemical_formula_sum '[H168 C176 N8 O8]'
_cell_volume [3373.1275]
_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 0.0085 0.1627 0.5059 1.0
H H1 8 0.0142 0.5265 0.9119 1.0
H H2 8 0.0151 0.0611 0.2450 1.0
H H3 8 0.0214 0.6808 0.3372 1.0
H H4 8 0.0589 0.2329 0.3170 1.0
H H5 8 0.0639 0.1420 0.9142 1.0
H H6 8 0.0968 0.7060 0.8964 1.0
H H7 8 0.1146 0.5025 0.5144 1.0
H H8 8 0.1292 0.5994 0.5236 1.0
H H9 8 0.1452 0.6827 0.1599 1.0
H H10 8 0.1509 0.0329 0.7364 1.0
H H11 8 0.1514 0.7036 0.7579 1.0
H H12 8 0.1654 0.6070 0.7486 1.0
H H13 8 0.1663 0.0330 0.5316 1.0
H H14 8 0.1903 0.2332 0.4684 1.0
H H15 8 0.1997 0.0814 0.5995 1.0
H H16 8 0.2047 0.1013 0.1853 1.0
H H17 8 0.2182 0.0265 0.3892 1.0
H H18 8 0.2259 0.1668 0.7197 1.0
H H19 8 0.2382 0.6515 0.0256 1.0
H H20 8 0.2421 0.1553 0.3406 1.0
C C21 8 0.0022 0.5203 0.2878 1.0
C C22 8 0.0213 0.1975 0.1227 1.0
C C23 8 0.0222 0.0262 0.3925 1.0
C C24 8 0.0233 0.7347 0.9122 1.0
C C25 8 0.0390 0.2090 0.5300 1.0
C C26 8 0.0478 0.5433 0.6064 1.0
C C27 8 0.0489 0.0999 0.8823 1.0
C C28 8 0.0499 0.1801 0.3363 1.0
C C29 8 0.0713 0.0179 0.1538 1.0
C C30 8 0.0718 0.6500 0.1502 1.0
C C31 8 0.0888 0.5719 0.1223 1.0
C C32 8 0.1007 0.0356 0.7764 1.0
C C33 8 0.1245 0.0953 0.8241 1.0
C C34 8 0.1273 0.1537 0.0999 1.0
C C35 8 0.1375 0.5462 0.5468 1.0
C C36 8 0.1439 0.0580 0.3788 1.0
C C37 8 0.1460 0.2489 0.0076 1.0
C C38 8 0.1587 0.1345 0.3503 1.0
C C39 8 0.1764 0.0800 0.1405 1.0
C C40 8 0.1890 0.1805 0.0420 1.0
C C41 8 0.2124 0.6580 0.7564 1.0
C C42 8 0.2248 0.0345 0.5709 1.0
N N43 8 0.2107 0.5412 0.1096 1.0
O O44 8 0.2199 0.1531 0.8190 1.0
]
|
[0.198,0.22,0.227,0.277,0.199,0.191,0.232,0.12,0.323,0.402,0.308,0.228,0.399,0.261,0.445,0.276,0.281,0.323,0.56,0.214,1.0,0.578,0.528,0.472,0.38,0.292,0.272,0.271,0.242,0.241,0.22,0.207,0.194,0.189,0.188,0.17,0.168,0.168,0.156,0.141]
|
COD
|
2013679
|
C12H15N3O4
|
data_[H120C96N24O32]
loop_
_atom_type_symbol
_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 [12.0121]
_cell_length_b [10.5379]
_cell_length_c [20.8249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12N3O4]
_chemical_formula_sum '[H120 C96 N24 O32]'
_cell_volume [2626.9913]
_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 0.0197 0.5779 0.0787 1.0
H H1 4 0.0380 0.0904 0.9355 1.0
H H2 4 0.0383 0.1329 0.0093 1.0
H H3 4 0.0418 0.1207 0.1805 1.0
H H4 4 0.0458 0.1415 0.7182 1.0
H H5 4 0.0645 0.7459 0.1512 1.0
H H6 4 0.0666 0.5435 0.7678 1.0
H H7 4 0.0785 0.7043 0.9038 1.0
H H8 4 0.1026 0.2165 0.9599 1.0
H H9 4 0.1565 0.0591 0.5476 1.0
H H10 4 0.1659 0.5330 0.5004 1.0
H H11 4 0.1684 0.1061 0.3745 1.0
H H12 4 0.2218 0.2218 0.3377 1.0
H H13 4 0.2264 0.0741 0.7675 1.0
H H14 4 0.2291 0.0477 0.9492 1.0
H H15 4 0.2572 0.6362 0.7216 1.0
H H16 4 0.2601 0.6400 0.9411 1.0
H H17 4 0.3447 0.0352 0.5880 1.0
H H18 4 0.3453 0.0865 0.1802 1.0
H H19 4 0.3660 0.1943 0.1284 1.0
H H20 4 0.3949 0.5950 0.5229 1.0
H H21 4 0.3979 0.5823 0.3378 1.0
H H22 4 0.4154 0.7432 0.9079 1.0
H H23 4 0.4180 0.6297 0.5977 1.0
H H24 4 0.4437 0.2061 0.0004 1.0
H H25 4 0.4442 0.5999 0.7687 1.0
H H26 4 0.4543 0.1958 0.7473 1.0
H H27 4 0.4749 0.7005 0.0348 1.0
H H28 4 0.4798 0.6118 0.1737 1.0
H H29 4 0.4991 0.0362 0.9358 1.0
C C30 4 0.0753 0.0017 0.7801 1.0
C C31 4 0.0823 0.1300 0.9717 1.0
C C32 4 0.0949 0.5898 0.0956 1.0
C C33 4 0.1204 0.6895 0.1386 1.0
C C34 4 0.1329 0.6529 0.3478 1.0
C C35 4 0.1425 0.7464 0.8902 1.0
C C36 4 0.1769 0.5074 0.0771 1.0
C C37 4 0.1863 0.0540 0.9877 1.0
C C38 4 0.2268 0.5883 0.3290 1.0
C C39 4 0.2313 0.7019 0.1619 1.0
C C40 4 0.2344 0.0780 0.1001 1.0
C C41 4 0.2388 0.1398 0.3596 1.0
C C42 4 0.2426 0.2426 0.1876 1.0
C C43 4 0.2500 0.7094 0.9121 1.0
C C44 4 0.2838 0.0467 0.3117 1.0
C C45 4 0.2884 0.5205 0.1008 1.0
C C46 4 0.3076 0.1483 0.1499 1.0
C C47 4 0.3128 0.6179 0.1436 1.0
C C48 4 0.3214 0.1610 0.4165 1.0
C C49 4 0.3340 0.6252 0.3507 1.0
C C50 4 0.3431 0.7281 0.3923 1.0
C C51 4 0.3950 0.7396 0.7113 1.0
C C52 4 0.4530 0.6112 0.5578 1.0
C C53 4 0.4777 0.2228 0.9595 1.0
N N54 4 0.0104 0.0788 0.7433 1.0
N N55 4 0.0401 0.5932 0.3164 1.0
N N56 4 0.1876 0.0081 0.7874 1.0
N N57 4 0.2851 0.7109 0.7039 1.0
N N58 4 0.4138 0.6572 0.1761 1.0
N N59 4 0.4703 0.6738 0.7467 1.0
O O60 4 0.1391 0.2489 0.6748 1.0
O O61 4 0.1656 0.5002 0.6119 1.0
O O62 4 0.2140 0.5065 0.7725 1.0
O O63 4 0.2551 0.1134 0.0402 1.0
O O64 4 0.2990 0.1923 0.7295 1.0
O O65 4 0.3268 0.0974 0.4648 1.0
O O66 4 0.3875 0.0312 0.3136 1.0
O O67 4 0.3908 0.2425 0.9076 1.0
]
|
[0.301,0.267,0.279,0.425,0.257,0.227,0.412,0.401,0.621,0.299,0.16,0.275,0.295,0.402,0.343,0.654,0.175,0.518,0.285,0.586,1.0,0.98,0.728,0.555,0.41,0.378,0.332,0.312,0.308,0.308,0.305,0.3,0.299,0.293,0.274,0.266,0.264,0.258,0.257,0.248]
|
COD
|
2243739
|
C15H25IN2O2
|
data_[H100C60I4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9091]
_cell_length_b [14.0910]
_cell_length_c [11.4029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C15I(NO)2]
_chemical_formula_sum '[H100 C60 I4 N8 O8]'
_cell_volume [1724.3998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0281 0.0381 0.6495 1.0
H H1 4 0.0342 0.6921 0.2162 1.0
H H2 4 0.0705 0.0382 0.8638 1.0
H H3 4 0.0787 0.1387 0.4615 1.0
H H4 4 0.0867 0.5085 0.7933 1.0
H H5 4 0.1073 0.5480 0.9239 1.0
H H6 4 0.1585 0.5509 0.5726 1.0
H H7 4 0.1667 0.6851 0.4746 1.0
H H8 4 0.2310 0.2044 0.6685 1.0
H H9 4 0.2343 0.6562 0.3697 1.0
H H10 4 0.2538 0.5336 0.6912 1.0
H H11 4 0.2547 0.7424 0.9264 1.0
H H12 4 0.2806 0.6971 0.6754 1.0
H H13 4 0.3138 0.0911 0.3350 1.0
H H14 4 0.3205 0.2020 0.3444 1.0
H H15 4 0.3292 0.5192 0.4682 1.0
H H16 4 0.3708 0.7278 0.1354 1.0
H H17 4 0.3840 0.5630 0.9830 1.0
H H18 4 0.4177 0.5259 0.5922 1.0
H H19 4 0.4214 0.1462 0.2902 1.0
H H20 4 0.4250 0.6805 0.7034 1.0
H H21 4 0.4620 0.1513 0.9620 1.0
H H22 4 0.4634 0.6406 0.4078 1.0
H H23 4 0.4650 0.5690 0.9070 1.0
H H24 4 0.4759 0.7404 0.4694 1.0
C C25 4 0.0082 0.1680 0.8073 1.0
C C26 4 0.0105 0.2351 0.3370 1.0
C C27 4 0.0569 0.5527 0.8459 1.0
C C28 4 0.0721 0.1022 0.8839 1.0
C C29 4 0.0771 0.2029 0.4425 1.0
C C30 4 0.1400 0.1342 0.9934 1.0
C C31 4 0.1422 0.2317 0.0204 1.0
C C32 4 0.2129 0.0875 0.0941 1.0
C C33 4 0.2341 0.5175 0.6072 1.0
C C34 4 0.2417 0.6918 0.4424 1.0
C C35 4 0.2565 0.1561 0.1759 1.0
C C36 4 0.3351 0.1481 0.2972 1.0
C C37 4 0.3399 0.5489 0.5462 1.0
C C38 4 0.3573 0.7058 0.6465 1.0
C C39 4 0.4675 0.6736 0.4820 1.0
I I40 4 0.3360 0.0104 0.6933 1.0
N N41 4 0.2147 0.2429 0.1312 1.0
N N42 4 0.3501 0.6553 0.5306 1.0
O O43 4 0.0641 0.6463 0.8017 1.0
O O44 4 0.3969 0.5975 0.9217 1.0
]
|
[0.646,0.554,0.502,0.479,0.637,0.472,0.599,0.453,0.469,0.624,0.572,0.466,0.479,0.488,0.561,0.532,0.515,0.451,0.553,0.444,1.0,0.897,0.807,0.798,0.798,0.771,0.726,0.724,0.715,0.702,0.7,0.699,0.68,0.664,0.663,0.646,0.631,0.617,0.594,0.58]
|
COD
|
2202630
|
C22H16N6O10Zn
|
data_[Zn1H16C22N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9890]
_cell_length_b [8.2830]
_cell_length_c [10.2220]
_cell_angle_alpha [94.9090]
_cell_angle_beta [91.3940]
_cell_angle_gamma [99.8600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH16C22(N3O5)2]
_chemical_formula_sum '[Zn1 H16 C22 N6 O10]'
_cell_volume [580.4130]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0775 0.1337 0.0909 1.0
H H2 2 0.1303 0.3556 0.9610 1.0
H H3 2 0.1870 0.5160 0.6130 1.0
H H4 2 0.1940 0.6280 0.5200 1.0
H H5 2 0.2071 0.1647 0.3041 1.0
H H6 2 0.2831 0.9064 0.6666 1.0
H H7 2 0.2895 0.0857 0.5091 1.0
H H8 2 0.4297 0.9921 0.8747 1.0
C C9 2 0.1519 0.2336 0.1239 1.0
C C10 2 0.1838 0.3646 0.0461 1.0
C C11 2 0.2327 0.2530 0.2529 1.0
C C12 2 0.2976 0.5080 0.1002 1.0
C C13 2 0.3457 0.0147 0.6856 1.0
C C14 2 0.3503 0.1231 0.5907 1.0
C C15 2 0.3604 0.6745 0.0542 1.0
C C16 2 0.3703 0.5115 0.2281 1.0
C C17 2 0.4333 0.0644 0.8097 1.0
C C18 2 0.4755 0.7760 0.1684 1.0
C C19 2 0.4790 0.6760 0.2698 1.0
N N20 2 0.0409 0.7619 0.3107 1.0
N N21 2 0.3430 0.3900 0.3051 1.0
N N22 2 0.4393 0.2818 0.6109 1.0
O O23 2 0.0408 0.3804 0.7268 1.0
O O24 2 0.0632 0.8640 0.2296 1.0
O O25 2 0.0975 0.7977 0.4262 1.0
O O26 2 0.2504 0.5767 0.5646 1.0
O O27 2 0.3247 0.7199 0.9487 1.0
]
|
[0.308,0.636,0.452,0.238,0.422,0.246,0.46,0.422,0.162,0.508,0.253,0.364,0.27,0.308,0.401,0.421,0.143,0.199,0.328,0.541,1.0,0.196,0.147,0.123,0.1,0.093,0.088,0.087,0.084,0.08,0.079,0.076,0.074,0.073,0.069,0.069,0.064,0.063,0.061,0.06]
|
COD
|
2241512
|
C81H69B4F16N15Zn2
|
data_[Zn16B32H552C648N120F128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [54.1770]
_cell_length_b [13.6929]
_cell_length_c [21.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zn2B4H69C81N15F16]
_chemical_formula_sum '[Zn16 B32 H552 C648 N120 F128]'
_cell_volume [16190.9248]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0656 0.2130 0.0205 1.0
Zn Zn1 8 0.1837 0.1925 0.7678 1.0
B B2 8 0.0349 0.3612 0.4514 1.0
B B3 8 0.0716 0.0533 0.7750 1.0
B B4 8 0.1860 0.1272 0.0005 1.0
B B5 8 0.2052 0.3752 0.4504 1.0
H H6 8 0.0006 0.4194 0.9099 1.0
H H7 8 0.0045 0.3380 0.6835 1.0
H H8 8 0.0079 0.1373 0.0023 1.0
H H9 8 0.0095 0.0363 0.3384 1.0
H H10 8 0.0190 0.2000 0.8036 1.0
H H11 8 0.0206 0.0734 0.4390 1.0
H H12 8 0.0214 0.4284 0.0190 1.0
H H13 8 0.0216 0.3735 0.1347 1.0
H H14 8 0.0305 0.4487 0.2281 1.0
H H15 8 0.0309 0.0700 0.2031 1.0
H H16 8 0.0408 0.2881 0.3351 1.0
H H17 8 0.0445 0.2474 0.2698 1.0
H H18 8 0.0454 0.1762 0.3260 1.0
H H19 8 0.0472 0.1483 0.8814 1.0
H H20 8 0.0561 0.0176 0.5066 1.0
H H21 8 0.0579 0.4101 0.7845 1.0
H H22 8 0.0588 0.3195 0.6069 1.0
H H23 8 0.0659 0.2504 0.6629 1.0
H H24 8 0.0677 0.4892 0.3105 1.0
H H25 8 0.0736 0.1344 0.1887 1.0
H H26 8 0.0752 0.1514 0.4682 1.0
H H27 8 0.0756 0.4178 0.9463 1.0
H H28 8 0.0794 0.2399 0.6033 1.0
H H29 8 0.0857 0.2768 0.7873 1.0
H H30 8 0.0885 0.4482 0.0896 1.0
H H31 8 0.0897 0.4229 0.4413 1.0
H H32 8 0.0971 0.4753 0.6829 1.0
H H33 8 0.0991 0.2971 0.2042 1.0
H H34 8 0.1118 0.1314 0.4263 1.0
H H35 8 0.1144 0.4566 0.3100 1.0
H H36 8 0.1223 0.3971 0.5844 1.0
H H37 8 0.1224 0.3088 0.4448 1.0
H H38 8 0.1246 0.2108 0.8054 1.0
H H39 8 0.1249 0.1138 0.0836 1.0
H H40 8 0.1255 0.2044 0.9414 1.0
H H41 8 0.1271 0.0952 0.2614 1.0
H H42 8 0.1292 0.0235 0.9225 1.0
H H43 8 0.1295 0.0456 0.6884 1.0
H H44 8 0.1306 0.3219 0.6785 1.0
H H45 8 0.1388 0.3368 0.2403 1.0
H H46 8 0.1439 0.3297 0.0090 1.0
H H47 8 0.1446 0.1826 0.3458 1.0
H H48 8 0.1499 0.3451 0.4549 1.0
H H49 8 0.1527 0.1740 0.5038 1.0
H H50 8 0.1532 0.4805 0.8269 1.0
H H51 8 0.1576 0.4894 0.0049 1.0
H H52 8 0.1589 0.0938 0.5958 1.0
H H53 8 0.1649 0.1486 0.1231 1.0
H H54 8 0.1733 0.4047 0.1209 1.0
H H55 8 0.1777 0.3707 0.8981 1.0
H H56 8 0.1781 0.1142 0.4053 1.0
H H57 8 0.1796 0.4297 0.6172 1.0
H H58 8 0.1859 0.2517 0.2514 1.0
H H59 8 0.1928 0.0375 0.8790 1.0
H H60 8 0.1941 0.2418 0.1851 1.0
H H61 8 0.2035 0.3980 0.2933 1.0
H H62 8 0.2065 0.0181 0.2400 1.0
H H63 8 0.2088 0.4356 0.7915 1.0
H H64 8 0.2103 0.3116 0.6289 1.0
H H65 8 0.2208 0.3684 0.9507 1.0
H H66 8 0.2254 0.0706 0.4411 1.0
H H67 8 0.2262 0.0917 0.1647 1.0
H H68 8 0.2276 0.1661 0.5795 1.0
H H69 8 0.2299 0.3123 0.1109 1.0
H H70 8 0.2369 0.0011 0.0826 1.0
H H71 8 0.2369 0.1757 0.4473 1.0
H H72 8 0.2391 0.1930 0.0437 1.0
H H73 8 0.2402 0.1356 0.8146 1.0
H H74 8 0.2458 0.4154 0.5556 1.0
C C75 8 0.0019 0.0636 0.1376 1.0
C C76 8 0.0045 0.0850 0.4217 1.0
C C77 8 0.0069 0.3158 0.8480 1.0
C C78 8 0.0099 0.3640 0.9033 1.0
C C79 8 0.0127 0.1237 0.0433 1.0
C C80 8 0.0209 0.2342 0.8404 1.0
C C81 8 0.0260 0.0834 0.1621 1.0
C C82 8 0.0270 0.3291 0.9487 1.0
C C83 8 0.0317 0.3783 0.0085 1.0
C C84 8 0.0369 0.4034 0.1443 1.0
C C85 8 0.0377 0.2033 0.8873 1.0
C C86 8 0.0424 0.4487 0.2004 1.0
C C87 8 0.0426 0.1231 0.1253 1.0
C C88 8 0.0455 0.1863 0.5951 1.0
C C89 8 0.0494 0.2407 0.3129 1.0
C C90 8 0.0542 0.4033 0.1032 1.0
C C91 8 0.0639 0.2546 0.6190 1.0
C C92 8 0.0649 0.4940 0.2169 1.0
C C93 8 0.0681 0.1462 0.1478 1.0
C C94 8 0.0701 0.4609 0.7802 1.0
C C95 8 0.0709 0.0088 0.4889 1.0
C C96 8 0.0760 0.2564 0.3247 1.0
C C97 8 0.0767 0.4483 0.1177 1.0
C C98 8 0.0819 0.4938 0.1739 1.0
C C99 8 0.0823 0.0898 0.4663 1.0
C C100 8 0.0922 0.4322 0.9579 1.0
C C101 8 0.0956 0.4175 0.7944 1.0
C C102 8 0.0993 0.3181 0.7948 1.0
C C103 8 0.1007 0.4723 0.4553 1.0
C C104 8 0.1016 0.0913 0.9616 1.0
C C105 8 0.1038 0.0778 0.4416 1.0
C C106 8 0.1079 0.2031 0.1387 1.0
C C107 8 0.1086 0.3587 0.9779 1.0
C C108 8 0.1108 0.1914 0.9587 1.0
C C109 8 0.1123 0.2686 0.1869 1.0
C C110 8 0.1142 0.0141 0.9390 1.0
C C111 8 0.1165 0.4761 0.8082 1.0
C C112 8 0.1226 0.2782 0.8060 1.0
C C113 8 0.1251 0.4505 0.4734 1.0
C C114 8 0.1277 0.1586 0.1154 1.0
C C115 8 0.1302 0.3368 0.5866 1.0
C C116 8 0.1329 0.3792 0.9956 1.0
C C117 8 0.1341 0.3460 0.4720 1.0
C C118 8 0.1347 0.2910 0.6431 1.0
C C119 8 0.1361 0.2912 0.2090 1.0
C C120 8 0.1371 0.2954 0.5340 1.0
C C121 8 0.1397 0.4390 0.8190 1.0
C C122 8 0.1408 0.0703 0.2855 1.0
C C123 8 0.1410 0.4751 0.9930 1.0
C C124 8 0.1421 0.0713 0.7156 1.0
C C125 8 0.1431 0.3385 0.8180 1.0
C C126 8 0.1452 0.1993 0.6460 1.0
C C127 8 0.1479 0.2039 0.5388 1.0
C C128 8 0.1507 0.0175 0.7709 1.0
C C129 8 0.1510 0.1222 0.3359 1.0
C C130 8 0.1517 0.1799 0.1389 1.0
C C131 8 0.1518 0.1558 0.5939 1.0
C C132 8 0.1563 0.2475 0.1855 1.0
C C133 8 0.1707 0.0816 0.3710 1.0
C C134 8 0.1796 0.0097 0.8544 1.0
C C135 8 0.1804 0.4370 0.1556 1.0
C C136 8 0.1826 0.3244 0.8708 1.0
C C137 8 0.1826 0.2747 0.2095 1.0
C C138 8 0.1839 0.4637 0.6534 1.0
C C139 8 0.1873 0.3841 0.2080 1.0
C C140 8 0.1940 0.4143 0.7052 1.0
C C141 8 0.1982 0.4328 0.2580 1.0
C C142 8 0.2014 0.4674 0.7568 1.0
C C143 8 0.2067 0.2721 0.6614 1.0
C C144 8 0.2079 0.2858 0.8785 1.0
C C145 8 0.2109 0.0194 0.7073 1.0
C C146 8 0.2122 0.1676 0.6592 1.0
C C147 8 0.2226 0.0253 0.1622 1.0
C C148 8 0.2236 0.1276 0.6120 1.0
C C149 8 0.2251 0.3209 0.9233 1.0
C C150 8 0.2290 0.0282 0.6138 1.0
C C151 8 0.2362 0.1831 0.8422 1.0
C C152 8 0.2368 0.1203 0.3645 1.0
C C153 8 0.2385 0.1122 0.4296 1.0
C C154 8 0.2457 0.2855 0.1133 1.0
C C155 8 0.2488 0.2841 0.9268 1.0
N N156 8 0.0317 0.1335 0.5752 1.0
N N157 8 0.0360 0.1428 0.0656 1.0
N N158 8 0.0407 0.2498 0.9416 1.0
N N159 8 0.0499 0.3525 0.0454 1.0
N N160 8 0.0800 0.0809 0.9864 1.0
N N161 8 0.0830 0.1819 0.1130 1.0
N N162 8 0.0960 0.2719 0.3333 1.0
N N163 8 0.0985 0.2609 0.9802 1.0
N N164 8 0.1516 0.1530 0.7043 1.0
N N165 8 0.1672 0.2948 0.8266 1.0
N N166 8 0.1701 0.0582 0.8052 1.0
N N167 8 0.1974 0.3097 0.7056 1.0
N N168 8 0.2054 0.1143 0.7062 1.0
N N169 8 0.2132 0.2185 0.8375 1.0
N N170 8 0.2357 0.1288 0.3147 1.0
F F171 8 0.0142 0.3134 0.4329 1.0
F F172 8 0.0316 0.4014 0.5067 1.0
F F173 8 0.0396 0.4338 0.4130 1.0
F F174 8 0.0485 0.0760 0.7657 0.5
F F175 8 0.0541 0.2983 0.4564 1.0
F F176 8 0.0543 0.0037 0.7999 0.5
F F177 8 0.0583 0.1303 0.7483 0.5
F F178 8 0.0726 0.0468 0.2839 0.5
F F179 8 0.0822 0.0620 0.7257 0.5
F F180 8 0.0843 0.0090 0.7371 0.5
F F181 8 0.0853 0.0978 0.8228 1.0
F F182 8 0.1703 0.1642 0.9533 1.0
F F183 8 0.1740 0.0540 0.0255 1.0
F F184 8 0.1906 0.3106 0.4174 1.0
F F185 8 0.1922 0.1987 0.0429 1.0
F F186 8 0.1957 0.4519 0.4320 1.0
F F187 8 0.1995 0.3643 0.5067 1.0
F F188 8 0.2072 0.0970 0.9771 1.0
F F189 8 0.2266 0.3681 0.4394 1.0
]
|
[0.674,0.615,0.241,0.365,0.456,0.449,0.325,0.863,0.295,0.96,0.391,0.37,0.181,0.233,0.596,0.849,0.766,0.395,0.175,0.865,1.0,0.915,0.746,0.692,0.687,0.654,0.623,0.58,0.485,0.461,0.448,0.447,0.434,0.411,0.408,0.378,0.378,0.357,0.348,0.347]
|
COD
|
2018133
|
C28H20Cl8N4O8
|
data_[H40C56N8Cl16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6972]
_cell_length_b [13.7620]
_cell_length_c [15.3810]
_cell_angle_alpha [69.3880]
_cell_angle_beta [75.3420]
_cell_angle_gamma [72.6180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C7N(ClO)2]
_chemical_formula_sum '[H40 C56 N8 Cl16 O16]'
_cell_volume [1621.7377]
_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 0.0225 0.8487 0.3993 1.0
H H1 2 0.0464 0.6039 0.3868 1.0
H H2 2 0.0623 0.7596 0.7301 1.0
H H3 2 0.0782 0.7180 0.3212 1.0
H H4 2 0.0881 0.3125 0.6741 1.0
H H5 2 0.1008 0.0842 0.4717 1.0
H H6 2 0.1986 0.4377 0.5307 1.0
H H7 2 0.2740 0.7557 0.5418 1.0
H H8 2 0.2764 0.1739 0.3505 1.0
H H9 2 0.3026 0.6188 0.4857 1.0
H H10 2 0.3119 0.4384 0.4370 1.0
H H11 2 0.3237 0.9075 0.5405 1.0
H H12 2 0.3313 0.2307 0.7761 1.0
H H13 2 0.3329 0.3170 0.3647 1.0
H H14 2 0.3441 0.3440 0.7003 1.0
H H15 2 0.3697 0.0943 0.7038 1.0
H H16 2 0.4151 0.6120 0.3933 1.0
H H17 2 0.4521 0.6875 0.8289 1.0
H H18 2 0.4927 0.2737 0.7556 1.0
H H19 2 0.4948 0.0128 0.5841 1.0
C C20 2 0.0050 0.3203 0.6379 1.0
C C21 2 0.0081 0.9153 0.1328 1.0
C C22 2 0.0403 0.9693 0.1856 1.0
C C23 2 0.0479 0.4783 0.8286 1.0
C C24 2 0.0513 0.1866 0.5515 1.0
C C25 2 0.0537 0.8905 0.7281 1.0
C C26 2 0.0629 0.4164 0.9207 1.0
C C27 2 0.0768 0.9448 0.7923 1.0
C C28 2 0.0836 0.2748 0.5576 1.0
C C29 2 0.1240 0.1462 0.4744 1.0
C C30 2 0.1409 0.0511 0.8992 1.0
C C31 2 0.1639 0.5848 0.6661 1.0
C C32 2 0.1781 0.5188 0.7677 1.0
C C33 2 0.1964 0.3255 0.4834 1.0
C C34 2 0.2113 0.3925 0.9515 1.0
C C35 2 0.2253 0.9103 0.8257 1.0
C C36 2 0.2282 0.1983 0.4041 1.0
C C37 2 0.2574 0.9635 0.8784 1.0
C C38 2 0.3246 0.4990 0.7999 1.0
C C39 2 0.3406 0.4352 0.8913 1.0
C C40 2 0.3543 0.8242 0.7913 1.0
C C41 2 0.3753 0.8761 0.4913 1.0
C C42 2 0.4052 0.2712 0.7275 1.0
C C43 2 0.4109 0.7351 0.4270 1.0
C C44 2 0.4450 0.1260 0.6529 1.0
C C45 2 0.4667 0.5422 0.7308 1.0
C C46 2 0.4778 0.2180 0.6517 1.0
C C47 2 0.4814 0.9231 0.4185 1.0
N N48 2 0.2406 0.4101 0.4838 1.0
N N49 2 0.2634 0.2855 0.4103 1.0
N N50 2 0.3431 0.7845 0.4938 1.0
N N51 2 0.3718 0.6452 0.4364 1.0
Cl Cl52 2 0.0995 0.6310 0.0028 1.0
Cl Cl53 2 0.1348 0.4914 0.2108 1.0
Cl Cl54 2 0.1522 0.8080 0.1074 1.0
Cl Cl55 2 0.1819 0.1180 0.9635 1.0
Cl Cl56 2 0.2277 0.9314 0.2212 1.0
Cl Cl57 2 0.2328 0.3120 0.0643 1.0
Cl Cl58 2 0.4456 0.9247 0.9131 1.0
Cl Cl59 2 0.4761 0.5952 0.0698 1.0
O O60 2 0.0264 0.9398 0.6490 1.0
O O61 2 0.0757 0.7877 0.7672 1.0
O O62 2 0.1516 0.6842 0.6472 1.0
O O63 2 0.1710 0.5390 0.6086 1.0
O O64 2 0.3792 0.7305 0.8533 1.0
O O65 2 0.4216 0.8469 0.7095 1.0
O O66 2 0.4782 0.3922 0.2529 1.0
O O67 2 0.4826 0.4903 0.3396 1.0
]
|
[0.321,0.323,0.305,0.297,0.355,0.396,0.258,0.383,0.828,0.351,0.472,0.413,0.933,0.429,0.39,0.467,0.548,0.404,0.276,0.67,1.0,0.614,0.6,0.35,0.302,0.283,0.28,0.246,0.235,0.223,0.214,0.209,0.199,0.194,0.193,0.19,0.189,0.178,0.175,0.174]
|
COD
|
2021848
|
C23H18O
|
data_[H144C184O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.6325]
_cell_length_b [14.7734]
_cell_length_c [21.7751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H18C23O]
_chemical_formula_sum '[H144 C184 O8]'
_cell_volume [3420.3930]
_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 0.0052 0.1143 0.0904 1.0
H H1 8 0.0100 0.1682 0.2990 1.0
H H2 8 0.0276 0.1372 0.5528 1.0
H H3 8 0.0317 0.5243 0.2691 1.0
H H4 8 0.0353 0.5564 0.6449 1.0
H H5 8 0.0540 0.0704 0.0276 1.0
H H6 8 0.0870 0.1734 0.0435 1.0
H H7 8 0.0881 0.2245 0.1504 1.0
H H8 8 0.0980 0.6904 0.0249 1.0
H H9 8 0.0987 0.7110 0.7467 1.0
H H10 8 0.1102 0.1317 0.9166 1.0
H H11 8 0.1102 0.5519 0.8028 1.0
H H12 8 0.1449 0.6747 0.5751 1.0
H H13 8 0.1874 0.0800 0.4215 1.0
H H14 8 0.1917 0.1855 0.7222 1.0
H H15 8 0.2311 0.2156 0.3709 1.0
H H16 8 0.2441 0.5240 0.2423 1.0
H H17 8 0.2496 0.0589 0.5236 1.0
C C18 8 0.0252 0.6039 0.9203 1.0
C C19 8 0.0262 0.0225 0.6041 1.0
C C20 8 0.0515 0.0546 0.8449 1.0
C C21 8 0.0745 0.1128 0.0607 1.0
C C22 8 0.0757 0.6788 0.1909 1.0
C C23 8 0.0768 0.5447 0.1232 1.0
C C24 8 0.0909 0.0076 0.7936 1.0
C C25 8 0.1372 0.6224 0.1490 1.0
C C26 8 0.1383 0.0993 0.8815 1.0
C C27 8 0.1402 0.7492 0.7180 1.0
C C28 8 0.1406 0.6394 0.9095 1.0
C C29 8 0.1414 0.7370 0.0036 1.0
C C30 8 0.1692 0.6827 0.5334 1.0
C C31 8 0.1734 0.2126 0.1606 1.0
C C32 8 0.1762 0.7238 0.9422 1.0
C C33 8 0.1963 0.5520 0.8143 1.0
C C34 8 0.2169 0.0072 0.7781 1.0
C C35 8 0.2311 0.1268 0.4425 1.0
C C36 8 0.2323 0.6142 0.5031 1.0
C C37 8 0.2334 0.5974 0.8675 1.0
C C38 8 0.2355 0.2339 0.7030 1.0
C C39 8 0.2374 0.1407 0.1331 1.0
C C40 8 0.2422 0.7073 0.4122 1.0
O O41 8 0.1869 0.0840 0.0908 1.0
]
|
[0.185,0.212,0.244,0.283,0.181,0.324,0.353,0.229,0.313,0.197,0.225,0.271,0.318,0.214,0.279,0.274,0.478,0.383,0.168,0.513,1.0,0.941,0.909,0.596,0.418,0.361,0.323,0.283,0.27,0.254,0.207,0.201,0.196,0.194,0.191,0.16,0.155,0.152,0.145,0.142]
|
COD
|
2222470
|
C28H30Br2O2Sn2
|
data_[Sn4H60C56Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9971]
_cell_length_b [11.5391]
_cell_length_c [12.1969]
_cell_angle_alpha [77.0920]
_cell_angle_beta [86.5520]
_cell_angle_gamma [68.2040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH15C14BrO]
_chemical_formula_sum '[Sn4 H60 C56 Br4 O4]'
_cell_volume [1400.3398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3506 0.6172 0.9445 1.0
Sn Sn1 2 0.3708 0.4478 0.4888 1.0
H H2 2 0.0081 0.4528 0.2486 1.0
H H3 2 0.0167 0.2627 0.8249 1.0
H H4 2 0.0465 0.8893 0.5298 1.0
H H5 2 0.0510 0.1248 0.1866 1.0
H H6 2 0.0536 0.7054 0.0609 1.0
H H7 2 0.0806 0.0147 0.2987 1.0
H H8 2 0.0883 0.5208 0.4099 1.0
H H9 2 0.1021 0.0639 0.0123 1.0
H H10 2 0.1063 0.6070 0.1783 1.0
H H11 2 0.1143 0.3120 0.6025 1.0
H H12 2 0.1324 0.6508 0.7755 1.0
H H13 2 0.1615 0.2662 0.0186 1.0
H H14 2 0.1802 0.0155 0.5234 1.0
H H15 2 0.1854 0.0799 0.2563 1.0
H H16 2 0.1947 0.9082 0.9088 1.0
H H17 2 0.2282 0.0698 0.6154 1.0
H H18 2 0.2457 0.1205 0.4844 1.0
H H19 2 0.2504 0.7257 0.5369 1.0
H H20 2 0.2869 0.8134 0.2901 1.0
H H21 2 0.2990 0.3686 0.0463 1.0
H H22 2 0.3311 0.3531 0.7401 1.0
H H23 2 0.3717 0.6505 0.1909 1.0
H H24 2 0.3847 0.1584 0.8715 1.0
H H25 2 0.3881 0.0895 0.1011 1.0
H H26 2 0.4197 0.0340 0.3606 1.0
H H27 2 0.4206 0.4451 0.1496 1.0
H H28 2 0.4458 0.1530 0.1786 1.0
H H29 2 0.4458 0.5453 0.6538 1.0
H H30 2 0.4635 0.9183 0.9121 1.0
H H31 2 0.4777 0.8449 0.4960 1.0
C C32 2 0.0280 0.6689 0.1349 1.0
C C33 2 0.0404 0.3050 0.5719 1.0
C C34 2 0.0547 0.1972 0.5344 1.0
C C35 2 0.0547 0.8141 0.5054 1.0
C C36 2 0.0556 0.5095 0.8111 1.0
C C37 2 0.0624 0.3970 0.8795 1.0
C C38 2 0.0810 0.5957 0.4342 1.0
C C39 2 0.1196 0.0516 0.2323 1.0
C C40 2 0.1392 0.5723 0.8251 1.0
C C41 2 0.1554 0.3444 0.9688 1.0
C C42 2 0.1579 0.9804 0.0484 1.0
C C43 2 0.1759 0.7166 0.5098 1.0
C C44 2 0.1844 0.9510 0.1629 1.0
C C45 2 0.1892 0.0913 0.5399 1.0
C C46 2 0.1904 0.6044 0.4749 1.0
C C47 2 0.2131 0.8875 0.9874 1.0
C C48 2 0.2322 0.5181 0.9125 1.0
C C49 2 0.2377 0.4049 0.9849 1.0
C C50 2 0.2658 0.8316 0.2122 1.0
C C51 2 0.2952 0.7641 0.0370 1.0
C C52 2 0.3196 0.7347 0.1532 1.0
C C53 2 0.3811 0.2750 0.7186 1.0
C C54 2 0.4150 0.1577 0.7969 1.0
C C55 2 0.4224 0.2738 0.6095 1.0
C C56 2 0.4664 0.0812 0.1414 1.0
C C57 2 0.4709 0.9557 0.3400 1.0
C C58 2 0.4893 0.0426 0.7717 1.0
C C59 2 0.4959 0.1566 0.5794 1.0
Br Br60 2 0.3196 0.3608 0.3222 1.0
Br Br61 2 0.3234 0.7658 0.7442 1.0
O O62 2 0.4555 0.4658 0.0890 1.0
O O63 2 0.4708 0.5278 0.5909 1.0
]
|
[0.391,0.212,0.316,0.25,0.461,0.452,0.421,0.27,0.434,0.525,0.511,0.531,0.445,0.212,0.217,0.527,0.327,0.423,0.502,0.735,1.0,0.851,0.736,0.693,0.617,0.599,0.596,0.559,0.555,0.536,0.522,0.509,0.5,0.499,0.493,0.489,0.468,0.462,0.46,0.45]
|
COD
|
2228699
|
C13H11Cl2NO2S
|
data_[H44C52S4N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5430]
_cell_length_b [13.6280]
_cell_length_c [10.8930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13SN(ClO)2]
_chemical_formula_sum '[H44 C52 S4 N4 Cl8 O8]'
_cell_volume [1411.5841]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0414 0.1536 0.0158 1.0
H H1 4 0.0456 0.5267 0.7755 1.0
H H2 4 0.0970 0.1567 0.6851 1.0
H H3 4 0.1115 0.2196 0.9204 1.0
H H4 4 0.1481 0.7199 0.1154 1.0
H H5 4 0.1719 0.2187 0.0587 1.0
H H6 4 0.2494 0.0271 0.1194 1.0
H H7 4 0.2956 0.5951 0.0751 1.0
H H8 4 0.4195 0.1356 0.7589 1.0
H H9 4 0.4256 0.2141 0.9438 1.0
H H10 4 0.4850 0.5330 0.8610 1.0
C C11 4 0.0091 0.7017 0.9689 1.0
C C12 4 0.0181 0.1438 0.6314 1.0
C C13 4 0.0678 0.5664 0.8439 1.0
C C14 4 0.0877 0.2150 0.0040 1.0
C C15 4 0.1277 0.6814 0.0457 1.0
C C16 4 0.1859 0.5481 0.9204 1.0
C C17 4 0.2155 0.6067 0.0224 1.0
C C18 4 0.3109 0.5708 0.4952 1.0
C C19 4 0.3142 0.5221 0.6071 1.0
C C20 4 0.4054 0.6426 0.4750 1.0
C C21 4 0.4156 0.5478 0.7007 1.0
C C22 4 0.4885 0.1191 0.8209 1.0
C C23 4 0.4920 0.1661 0.9311 1.0
S S24 4 0.2990 0.0475 0.3869 1.0
N N25 4 0.4265 0.5001 0.8175 1.0
Cl Cl26 4 0.1851 0.5368 0.3803 1.0
Cl Cl27 4 0.4022 0.7034 0.3365 1.0
O O28 4 0.2249 0.1143 0.3042 1.0
O O29 4 0.3662 0.0836 0.5009 1.0
]
|
[0.274,0.178,0.302,0.288,0.338,0.293,0.563,0.32,0.178,0.359,0.38,0.181,0.248,0.534,0.479,0.547,0.16,0.427,0.518,0.443,1.0,0.675,0.527,0.51,0.418,0.389,0.286,0.277,0.256,0.245,0.23,0.208,0.204,0.163,0.158,0.157,0.156,0.149,0.141,0.134]
|
COD
|
2019671
|
C35H27F2N3O3
|
data_[H216C280N24O24F16]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [11.2268]
_cell_length_b [24.2670]
_cell_length_c [21.8864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H27C35N3O3F2]
_chemical_formula_sum '[H216 C280 N24 O24 F16]'
_cell_volume [5962.7474]
_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 0.0142 0.7139 0.5222 1.0
H H1 8 0.0281 0.5907 0.8236 1.0
H H2 8 0.0383 0.0605 0.2539 1.0
H H3 8 0.0632 0.1500 0.2842 1.0
H H4 8 0.0698 0.0440 0.4584 1.0
H H5 8 0.0714 0.2402 0.1716 1.0
H H6 8 0.0872 0.1158 0.1731 1.0
H H7 8 0.0890 0.7164 0.2106 1.0
H H8 8 0.0948 0.1764 0.4754 1.0
H H9 8 0.0980 0.6527 0.9200 1.0
H H10 8 0.0990 0.1990 0.8403 1.0
H H11 8 0.1066 0.0766 0.3597 1.0
H H12 8 0.1302 0.1486 0.6909 1.0
H H13 8 0.1367 0.2153 0.5684 1.0
H H14 8 0.1509 0.5535 0.5899 1.0
H H15 8 0.1589 0.6410 0.3491 1.0
H H16 8 0.1638 0.0284 0.1462 1.0
H H17 8 0.1669 0.7370 0.5920 1.0
H H18 8 0.1769 0.5627 0.3959 1.0
H H19 8 0.1821 0.6735 0.2391 1.0
H H20 8 0.1885 0.0190 0.9521 1.0
H H21 8 0.1921 0.5223 0.7678 1.0
H H22 8 0.1998 0.6154 0.7390 1.0
H H23 8 0.2005 0.1411 0.9073 1.0
H H24 8 0.2040 0.2306 0.2899 1.0
H H25 8 0.2106 0.6544 0.1401 1.0
H H26 8 0.2468 0.6220 0.0408 1.0
C C27 8 0.0023 0.1034 0.1739 1.0
C C28 8 0.0062 0.5534 0.3677 1.0
C C29 8 0.0131 0.0666 0.4380 1.0
C C30 8 0.0205 0.0423 0.9346 1.0
C C31 8 0.0211 0.6368 0.2157 1.0
C C32 8 0.0259 0.5865 0.2593 1.0
C C33 8 0.0342 0.0860 0.3796 1.0
C C34 8 0.0351 0.6696 0.4117 1.0
C C35 8 0.0414 0.0766 0.6957 1.0
C C36 8 0.0482 0.6189 0.1506 1.0
C C37 8 0.0606 0.7025 0.3030 1.0
C C38 8 0.0735 0.6525 0.3478 1.0
C C39 8 0.0840 0.5297 0.5933 1.0
C C40 8 0.0911 0.0188 0.1268 1.0
C C41 8 0.0914 0.5808 0.0343 1.0
C C42 8 0.0955 0.7067 0.5131 1.0
C C43 8 0.0973 0.6847 0.2388 1.0
C C44 8 0.1097 0.5390 0.3981 1.0
C C45 8 0.1169 0.0093 0.9316 1.0
C C46 8 0.1289 0.6829 0.4585 1.0
C C47 8 0.1346 0.1114 0.7041 1.0
C C48 8 0.1361 0.7498 0.3280 1.0
C C49 8 0.1393 0.6768 0.8931 1.0
C C50 8 0.1399 0.0047 0.7386 1.0
C C51 8 0.1426 0.5555 0.2553 1.0
C C52 8 0.1529 0.6320 0.1203 1.0
C C53 8 0.1750 0.6129 0.0615 1.0
C C54 8 0.1754 0.1842 0.4852 1.0
C C55 8 0.1820 0.2036 0.8469 1.0
C C56 8 0.1857 0.7197 0.5543 1.0
C C57 8 0.1990 0.2076 0.5403 1.0
C C58 8 0.2342 0.0918 0.7317 1.0
C C59 8 0.2387 0.0371 0.7491 1.0
C C60 8 0.2414 0.1694 0.8859 1.0
C C61 8 0.2437 0.2451 0.8172 1.0
N N62 8 0.0412 0.0239 0.7129 1.0
N N63 8 0.0770 0.7160 0.8648 1.0
N N64 8 0.2411 0.6716 0.4440 1.0
O O65 8 0.0609 0.2196 0.2006 1.0
O O66 8 0.0693 0.1739 0.0751 1.0
O O67 8 0.2380 0.5772 0.2656 1.0
F F68 8 0.0280 0.0897 0.9677 1.0
F F69 8 0.1119 0.5619 0.9762 1.0
]
|
[0.314,0.09,0.119,0.547,0.413,0.327,0.619,0.477,0.149,0.098,0.132,0.226,0.121,0.54,0.373,0.662,0.45,0.213,0.362,0.186,1.0,0.836,0.819,0.677,0.677,0.662,0.554,0.543,0.537,0.537,0.487,0.478,0.39,0.38,0.368,0.352,0.331,0.317,0.303,0.3]
|
COD
|
2211655
|
CaCsO9P3
|
data_[Cs4Ca4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8287]
_cell_length_b [7.5642]
_cell_length_c [12.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCa(PO3)3]
_chemical_formula_sum '[Cs4 Ca4 P12 O36]'
_cell_volume [950.9257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1118 0.7500 0.4153 1.0
Ca Ca1 4 0.0134 0.2500 0.2784 1.0
P P2 8 0.2482 0.5531 0.1476 1.0
P P3 4 0.2074 0.7500 0.9582 1.0
O O4 8 0.1227 0.5442 0.6330 1.0
O O5 8 0.1457 0.0162 0.2209 1.0
O O6 8 0.1775 0.5850 0.0356 1.0
O O7 4 0.1039 0.7500 0.8758 1.0
O O8 4 0.1460 0.2500 0.4318 1.0
O O9 4 0.2108 0.2500 0.6828 1.0
]
|
[0.406,0.286,0.28,0.337,0.623,0.426,0.515,0.407,0.252,0.474,0.2,0.805,0.61,0.733,0.416,0.685,0.564,0.911,0.664,0.806,1.0,0.674,0.524,0.514,0.469,0.451,0.435,0.379,0.344,0.342,0.339,0.314,0.294,0.287,0.284,0.28,0.27,0.265,0.264,0.258]
|
COD
|
2019511
|
C32H26CoN6O6
|
data_[Co4H104C128N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.4600]
_cell_length_b [16.5430]
_cell_length_c [14.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CoH26C32(NO)6]
_chemical_formula_sum '[Co4 H104 C128 N24 O24]'
_cell_volume [2781.9377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1242 0.2475 0.5559 1.0
H H1 4 0.0144 0.0736 0.5701 1.0
H H2 4 0.0145 0.5514 0.9529 1.0
H H3 4 0.0205 0.2483 0.9437 1.0
H H4 4 0.0220 0.4135 0.9338 1.0
H H5 4 0.0329 0.6528 0.1710 1.0
H H6 4 0.0370 0.2525 0.4060 1.0
H H7 4 0.0402 0.5826 0.6606 1.0
H H8 4 0.0494 0.9431 0.5223 1.0
H H9 4 0.0754 0.7356 0.7057 1.0
H H10 4 0.0794 0.1406 0.2429 1.0
H H11 4 0.0990 0.3183 0.3820 1.0
H H12 4 0.1064 0.8572 0.2211 1.0
H H13 4 0.1155 0.9042 0.8544 1.0
H H14 4 0.1210 0.1805 0.7280 1.0
H H15 4 0.1351 0.4004 0.2389 1.0
H H16 4 0.1482 0.6359 0.8826 1.0
H H17 4 0.1665 0.3536 0.8449 1.0
H H18 4 0.1724 0.7670 0.4011 1.0
H H19 4 0.1994 0.5530 0.5690 1.0
H H20 4 0.2060 0.2378 0.7140 1.0
H H21 4 0.2079 0.9173 0.4276 1.0
H H22 4 0.2156 0.1534 0.9361 1.0
H H23 4 0.2271 0.0793 0.1608 1.0
H H24 4 0.2305 0.7499 0.1630 1.0
H H25 4 0.2361 0.4202 0.5305 1.0
H H26 4 0.2409 0.9400 0.1503 1.0
C C27 4 0.0041 0.0339 0.2821 1.0
C C28 4 0.0078 0.7417 0.5784 1.0
C C29 4 0.0102 0.9497 0.2744 1.0
C C30 4 0.0137 0.3893 0.6498 1.0
C C31 4 0.0143 0.5324 0.1756 1.0
C C32 4 0.0376 0.7516 0.4879 1.0
C C33 4 0.0564 0.5293 0.6446 1.0
C C34 4 0.0730 0.5293 0.9168 1.0
C C35 4 0.0779 0.4457 0.9055 1.0
C C36 4 0.0779 0.0635 0.5324 1.0
C C37 4 0.0846 0.0846 0.2389 1.0
C C38 4 0.0948 0.7418 0.6446 1.0
C C39 4 0.0982 0.9849 0.5037 1.0
C C40 4 0.1006 0.9132 0.2253 1.0
C C41 4 0.1149 0.5210 0.2355 1.0
C C42 4 0.1188 0.2693 0.1072 1.0
C C43 4 0.1324 0.7745 0.0005 1.0
C C44 4 0.1360 0.0243 0.8599 1.0
C C45 4 0.1509 0.5120 0.5900 1.0
C C46 4 0.1528 0.5801 0.8757 1.0
C C47 4 0.1533 0.7612 0.4623 1.0
C C48 4 0.1637 0.4093 0.8533 1.0
C C49 4 0.1719 0.0475 0.1902 1.0
C C50 4 0.1722 0.4320 0.5672 1.0
C C51 4 0.1802 0.9628 0.1836 1.0
C C52 4 0.1921 0.9696 0.4471 1.0
C C53 4 0.2114 0.7511 0.6187 1.0
C C54 4 0.2366 0.1105 0.4531 1.0
C C55 4 0.2376 0.0333 0.9200 1.0
C C56 4 0.2403 0.5447 0.8237 1.0
C C57 4 0.2416 0.7621 0.5284 1.0
C C58 4 0.2454 0.4608 0.8142 1.0
N N59 4 0.0801 0.0856 0.8230 1.0
N N60 4 0.0903 0.9508 0.8374 1.0
N N61 4 0.1042 0.3710 0.5958 1.0
N N62 4 0.1461 0.1253 0.5079 1.0
N N63 4 0.1602 0.4466 0.2571 1.0
N N64 4 0.1711 0.5812 0.2735 1.0
O O65 4 0.0564 0.7664 0.0630 1.0
O O66 4 0.1033 0.2765 0.4127 1.0
O O67 4 0.1109 0.7924 0.9191 1.0
O O68 4 0.1393 0.2855 0.1890 1.0
O O69 4 0.1402 0.2221 0.6996 1.0
O O70 4 0.1951 0.2607 0.0459 1.0
]
|
[0.269,0.408,0.248,0.248,0.347,0.566,0.566,0.303,0.303,0.295,0.295,0.704,0.507,0.507,0.257,0.257,0.283,0.283,0.446,0.446,1.0,0.754,0.621,0.611,0.334,0.307,0.301,0.292,0.282,0.229,0.221,0.138,0.136,0.136,0.127,0.127,0.118,0.117,0.117,0.115]
|
COD
|
1552316
|
C18H16Br4MnN2
|
data_[Mn4H64C72Br16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4314]
_cell_length_b [9.1871]
_cell_length_c [13.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH16C18(Br2N)2]
_chemical_formula_sum '[Mn4 H64 C72 Br16 N8]'
_cell_volume [2113.6894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1005 0.7500 1.0
H H1 8 0.0453 0.2274 0.4582 1.0
H H2 8 0.0969 0.4718 0.6703 1.0
H H3 8 0.1028 0.4283 0.3839 1.0
H H4 8 0.1093 0.0250 0.4760 1.0
H H5 8 0.1572 0.2507 0.6930 1.0
H H6 8 0.1585 0.3340 0.0944 1.0
H H7 8 0.2179 0.1398 0.9580 1.0
H H8 8 0.2259 0.4069 0.3306 1.0
C C9 8 0.0957 0.2193 0.4354 1.0
C C10 8 0.1297 0.3386 0.3916 1.0
C C11 8 0.1474 0.4590 0.6488 1.0
C C12 8 0.1829 0.3285 0.6622 1.0
C C13 8 0.1844 0.4245 0.1034 1.0
C C14 8 0.2021 0.3254 0.3597 1.0
C C15 8 0.2058 0.0741 0.4143 1.0
C C16 8 0.2421 0.1925 0.3694 1.0
C C17 8 0.2428 0.0605 0.9278 1.0
Br Br18 8 0.0597 0.2602 0.8864 1.0
Br Br19 8 0.0943 0.0602 0.1682 1.0
N N20 8 0.1333 0.0949 0.4454 1.0
]
|
[0.443,0.3,0.462,0.503,0.383,0.504,0.395,0.702,0.543,0.337,0.506,0.468,0.338,0.665,0.392,0.833,0.807,0.845,0.713,0.898,1.0,0.891,0.652,0.639,0.612,0.612,0.603,0.6,0.576,0.553,0.547,0.546,0.504,0.495,0.492,0.491,0.474,0.438,0.434,0.432]
|
COD
|
2018370
|
FeLiO8W2
|
data_[Li4Fe4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2884]
_cell_length_b [11.4181]
_cell_length_c [4.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe(WO4)2]
_chemical_formula_sum '[Li4 Fe4 W8 O32]'
_cell_volume [519.8365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.1572 0.7500 1.0
Fe Fe1 4 0.0000 0.3348 0.2500 1.0
W W2 8 0.2474 0.0914 0.2461 1.0
O O3 8 0.1195 0.3178 0.5890 1.0
O O4 8 0.1226 0.1942 0.1080 1.0
O O5 8 0.1367 0.4409 0.0758 1.0
O O6 8 0.1449 0.0483 0.5542 1.0
]
|
[0.922,0.53,0.536,0.927,0.274,0.495,0.699,0.795,0.332,0.407,0.707,0.758,0.563,0.866,0.563,0.715,0.611,0.69,0.887,0.955,1.0,0.989,0.977,0.919,0.885,0.831,0.787,0.741,0.676,0.675,0.634,0.619,0.585,0.55,0.508,0.503,0.468,0.454,0.448,0.444]
|
COD
|
2222627
|
C15H20N2O6
|
data_[H80C60N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4927]
_cell_length_b [15.3756]
_cell_length_c [8.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15(NO3)2]
_chemical_formula_sum '[H80 C60 N8 O24]'
_cell_volume [1568.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0301 0.1968 0.5771 1.0
H H1 4 0.0642 0.6287 0.8857 1.0
H H2 4 0.0725 0.7251 0.8306 1.0
H H3 4 0.0858 0.5606 0.1472 1.0
H H4 4 0.0966 0.2062 0.8336 1.0
H H5 4 0.1074 0.1099 0.7767 1.0
H H6 4 0.1109 0.0543 0.4385 1.0
H H7 4 0.1925 0.1128 0.0248 1.0
H H8 4 0.1930 0.5937 0.5100 1.0
H H9 4 0.2807 0.7358 0.7442 1.0
H H10 4 0.3058 0.5866 0.1803 1.0
H H11 4 0.3372 0.7187 0.3913 1.0
H H12 4 0.3418 0.2040 0.3170 1.0
H H13 4 0.3447 0.0720 0.2063 1.0
H H14 4 0.3666 0.1039 0.7030 1.0
H H15 4 0.4037 0.5271 0.2612 1.0
H H16 4 0.4172 0.7400 0.7783 1.0
H H17 4 0.4180 0.1623 0.9810 1.0
H H18 4 0.4348 0.5942 0.1392 1.0
H H19 4 0.4920 0.6090 0.5790 1.0
C C20 4 0.0192 0.1066 0.0398 1.0
C C21 4 0.0200 0.6786 0.8491 1.0
C C22 4 0.0300 0.5706 0.2136 1.0
C C23 4 0.0527 0.1559 0.7940 1.0
C C24 4 0.0647 0.5889 0.3618 1.0
C C25 4 0.0882 0.0669 0.3378 1.0
C C26 4 0.1366 0.1021 0.0909 1.0
C C27 4 0.1721 0.0818 0.2407 1.0
C C28 4 0.3016 0.0783 0.2949 1.0
C C29 4 0.3323 0.0014 0.3977 1.0
C C30 4 0.3349 0.5812 0.8163 1.0
C C31 4 0.3448 0.7342 0.8223 1.0
C C32 4 0.3504 0.1703 0.5206 1.0
C C33 4 0.3512 0.0127 0.5478 1.0
C C34 4 0.3761 0.5549 0.1679 1.0
N N35 4 0.3409 0.1590 0.3726 1.0
N N36 4 0.3480 0.0961 0.6065 1.0
O O37 4 0.0266 0.6278 0.6027 1.0
O O38 4 0.1811 0.5913 0.4092 1.0
O O39 4 0.3292 0.5850 0.6801 1.0
O O40 4 0.3435 0.6522 0.9022 1.0
O O41 4 0.3641 0.2422 0.5834 1.0
O O42 4 0.4310 0.1152 0.9216 1.0
]
|
[0.335,0.347,0.148,0.344,0.451,0.697,0.443,0.53,0.354,0.456,0.36,0.368,0.525,0.257,0.279,0.619,0.169,0.593,0.426,0.377,1.0,0.333,0.274,0.244,0.231,0.215,0.191,0.168,0.16,0.149,0.146,0.131,0.127,0.126,0.118,0.115,0.099,0.09,0.09,0.079]
|
COD
|
2009328
|
C6H8BrN
|
data_[H32C24Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9730]
_cell_length_b [6.4910]
_cell_length_c [8.3270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H8C6BrN]
_chemical_formula_sum '[H32 C24 Br4 N4]'
_cell_volume [701.1979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1085 0.1267 0.4939 1.0
H H1 4 0.0059 0.2500 0.4475 1.0
H H2 4 0.0346 0.7500 0.8740 1.0
H H3 4 0.1217 0.7500 0.3412 1.0
H H4 4 0.1310 0.2500 0.0330 1.0
H H5 4 0.1656 0.7500 0.0673 1.0
H H6 4 0.1797 0.2500 0.7823 1.0
C C7 4 0.0180 0.7500 0.9851 1.0
C C8 4 0.0348 0.2500 0.6900 1.0
C C9 4 0.0673 0.2500 0.5161 1.0
C C10 4 0.0689 0.7500 0.2622 1.0
C C11 4 0.0953 0.7500 0.0991 1.0
C C12 4 0.1087 0.2500 0.8103 1.0
Br Br13 4 0.2199 0.7500 0.6863 1.0
N N14 4 0.0812 0.2500 0.9667 1.0
]
|
[0.237,0.337,0.483,0.3,0.342,0.643,0.648,0.483,0.851,0.215,0.342,0.563,0.432,0.419,0.895,0.42,0.635,0.456,0.321,0.536,1.0,0.361,0.319,0.207,0.181,0.177,0.173,0.166,0.153,0.151,0.135,0.126,0.12,0.116,0.106,0.101,0.101,0.101,0.1,0.098]
|
COD
|
2231867
|
C18H16Cl2N2O2Zn
|
data_[Zn2H32C36N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8797]
_cell_length_b [10.4580]
_cell_length_c [10.5610]
_cell_angle_alpha [87.5500]
_cell_angle_beta [73.5000]
_cell_angle_gamma [72.3100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH16C18N2(ClO)2]
_chemical_formula_sum '[Zn2 H32 C36 N4 Cl4 O4]'
_cell_volume [894.8649]
_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 0.2941 0.2109 0.7040 1.0
H H1 2 0.0322 0.9250 0.2792 1.0
H H2 2 0.0380 0.3394 0.3786 1.0
H H3 2 0.0393 0.2203 0.1976 1.0
H H4 2 0.0900 0.8629 0.4778 1.0
H H5 2 0.1067 0.4366 0.5901 1.0
H H6 2 0.1106 0.6707 0.9435 1.0
H H7 2 0.2410 0.6160 0.2522 1.0
H H8 2 0.2419 0.9512 0.1013 1.0
H H9 2 0.2624 0.3326 0.9633 1.0
H H10 2 0.2650 0.8351 0.6145 1.0
H H11 2 0.3558 0.5417 0.4218 1.0
H H12 2 0.4105 0.3847 0.8867 1.0
H H13 2 0.4157 0.8194 0.7658 1.0
H H14 2 0.4243 0.8803 0.5609 1.0
H H15 2 0.4730 0.2568 0.0614 1.0
H H16 2 0.4960 0.0979 0.8775 1.0
C C17 2 0.0199 0.6183 0.6802 1.0
C C18 2 0.0200 0.6889 0.7872 1.0
C C19 2 0.1071 0.4843 0.6623 1.0
C C20 2 0.1085 0.6241 0.8713 1.0
C C21 2 0.1382 0.9091 0.2865 1.0
C C22 2 0.1734 0.8713 0.4044 1.0
C C23 2 0.1948 0.4885 0.8474 1.0
C C24 2 0.2624 0.9227 0.1811 1.0
C C25 2 0.2942 0.4125 0.9348 1.0
C C26 2 0.3096 0.5282 0.2485 1.0
C C27 2 0.3322 0.8458 0.4139 1.0
C C28 2 0.3434 0.4427 0.1401 1.0
C C29 2 0.3676 0.8196 0.5444 1.0
C C30 2 0.3773 0.4835 0.3502 1.0
C C31 2 0.4196 0.8933 0.1949 1.0
C C32 2 0.4475 0.3137 0.1349 1.0
C C33 2 0.4772 0.3528 0.3468 1.0
C C34 2 0.4855 0.7321 0.7619 1.0
N N35 2 0.1934 0.4183 0.7443 1.0
N N36 2 0.4562 0.8527 0.3078 1.0
Cl Cl37 2 0.1812 0.1059 0.8791 1.0
Cl Cl38 2 0.2309 0.1639 0.5255 1.0
O O39 2 0.2656 0.4965 0.0456 1.0
O O40 2 0.4678 0.6839 0.5429 1.0
]
|
[0.277,0.225,0.302,0.444,0.298,0.525,0.543,0.411,0.323,0.226,0.442,0.483,0.243,0.568,0.586,0.484,0.472,0.21,0.456,0.579,1.0,0.965,0.518,0.381,0.334,0.272,0.261,0.24,0.229,0.224,0.212,0.211,0.2,0.184,0.18,0.179,0.175,0.174,0.17,0.169]
|
COD
|
2242834
|
C12H13BFeO3
|
data_[Fe4B4H52C48O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7627]
_cell_length_b [11.7335]
_cell_length_c [13.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeBH13(C4O)3]
_chemical_formula_sum '[Fe4 B4 H52 C48 O12]'
_cell_volume [1152.7039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2042 0.6735 0.2391 1.0
B B1 4 0.0712 0.6251 0.4205 1.0
H H2 4 0.0038 0.6379 0.6399 1.0
H H3 4 0.0146 0.5039 0.8661 1.0
H H4 4 0.0942 0.6319 0.0318 1.0
H H5 4 0.1245 0.0439 0.0773 1.0
H H6 4 0.1472 0.2314 0.2771 1.0
H H7 4 0.2388 0.1973 0.4883 1.0
H H8 4 0.2632 0.0453 0.8066 1.0
H H9 4 0.3099 0.5995 0.5190 1.0
H H10 4 0.3351 0.2012 0.6122 1.0
H H11 4 0.3453 0.6128 0.7649 1.0
H H12 4 0.3787 0.1002 0.5522 1.0
H H13 4 0.4392 0.6736 0.1410 1.0
H H14 4 0.4582 0.0658 0.1889 1.0
C C15 4 0.0203 0.2466 0.7469 1.0
C C16 4 0.0645 0.6720 0.7059 1.0
C C17 4 0.1071 0.5259 0.1560 1.0
C C18 4 0.1177 0.7168 0.3539 1.0
C C19 4 0.1685 0.6024 0.0984 1.0
C C20 4 0.2574 0.6582 0.7762 1.0
C C21 4 0.2639 0.5026 0.2536 1.0
C C22 4 0.2941 0.7264 0.8684 1.0
C C23 4 0.3523 0.1803 0.5503 1.0
C C24 4 0.3629 0.6261 0.1601 1.0
C C25 4 0.4210 0.5650 0.2560 1.0
C C26 4 0.4843 0.7464 0.9529 1.0
O O27 4 0.1146 0.0971 0.1128 1.0
O O28 4 0.2046 0.5746 0.5082 1.0
O O29 4 0.4866 0.1859 0.9743 1.0
]
|
[0.163,0.232,0.274,0.257,0.583,0.313,0.25,0.526,0.155,0.185,0.264,0.18,0.695,0.168,0.618,0.648,0.512,0.632,0.204,0.652,1.0,0.817,0.743,0.573,0.569,0.567,0.564,0.54,0.532,0.519,0.503,0.495,0.482,0.462,0.453,0.419,0.412,0.388,0.388,0.367]
|
COD
|
2200358
|
C15H21ClFN3O4
|
data_[H84C60N12Cl4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9570]
_cell_length_b [27.9680]
_cell_length_c [7.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C15N3ClO4F]
_chemical_formula_sum '[H84 C60 N12 Cl4 O16 F4]'
_cell_volume [1728.4099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1018 0.7361 0.1138 1.0
H H1 4 0.1512 0.1063 0.1872 1.0
H H2 4 0.1772 0.6783 0.6027 1.0
H H3 4 0.1908 0.5764 0.1904 1.0
H H4 4 0.2012 0.6618 0.1223 1.0
H H5 4 0.2437 0.5027 0.7062 1.0
H H6 4 0.2519 0.1837 0.1905 1.0
H H7 4 0.2752 0.5095 0.0740 1.0
H H8 4 0.2784 0.6733 0.8162 1.0
H H9 4 0.2804 0.6021 0.6566 1.0
H H10 4 0.2817 0.0707 0.5538 1.0
H H11 4 0.2998 0.1603 0.6772 1.0
H H12 4 0.3390 0.0395 0.2111 1.0
H H13 4 0.3393 0.5081 0.2999 1.0
H H14 4 0.3426 0.6282 0.4975 1.0
H H15 4 0.3871 0.1651 0.8967 1.0
H H16 4 0.4179 0.2354 0.7384 1.0
H H17 4 0.4273 0.0784 0.9389 1.0
H H18 4 0.4857 0.2066 0.5906 1.0
H H19 4 0.4860 0.1217 0.6290 1.0
H H20 4 0.4886 0.5504 0.6948 1.0
C C21 4 0.0335 0.6249 0.2104 1.0
C C22 4 0.0503 0.7094 0.1538 1.0
C C23 4 0.0536 0.0445 0.7555 1.0
C C24 4 0.0838 0.2151 0.2905 1.0
C C25 4 0.0999 0.1327 0.2297 1.0
C C26 4 0.1007 0.5777 0.2022 1.0
C C27 4 0.1081 0.6637 0.1551 1.0
C C28 4 0.1591 0.1782 0.2310 1.0
C C29 4 0.2657 0.0056 0.6912 1.0
C C30 4 0.2803 0.6742 0.6824 1.0
C C31 4 0.2843 0.0597 0.6820 1.0
C C32 4 0.3436 0.6279 0.6323 1.0
C C33 4 0.3994 0.1633 0.7671 1.0
C C34 4 0.4372 0.0749 0.8088 1.0
C C35 4 0.4785 0.2082 0.7224 1.0
N N36 4 0.0318 0.5392 0.2260 1.0
N N37 4 0.1095 0.0023 0.7124 1.0
N N38 4 0.4961 0.1211 0.7497 1.0
Cl Cl39 4 0.4951 0.6071 0.1712 1.0
O O40 4 0.0693 0.5527 0.7119 1.0
O O41 4 0.1574 0.0795 0.7498 1.0
O O42 4 0.3157 0.0110 0.1691 1.0
O O43 4 0.3716 0.7132 0.6551 1.0
F F44 4 0.1430 0.2401 0.7932 1.0
]
|
[0.07,0.159,0.133,0.287,0.449,0.239,0.524,0.523,0.396,0.295,0.754,0.415,0.718,0.866,0.617,0.282,0.758,0.302,0.647,0.201,1.0,0.095,0.056,0.05,0.044,0.038,0.037,0.036,0.034,0.029,0.027,0.024,0.021,0.02,0.018,0.018,0.018,0.018,0.018,0.017]
|
COD
|
1557369
|
C13H16N2O3S
|
data_[H64C52S4N8O12]
loop_
_atom_type_symbol
_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 [14.6392]
_cell_length_b [5.7111]
_cell_length_c [20.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13SN2O3]
_chemical_formula_sum '[H64 C52 S4 N8 O12]'
_cell_volume [1431.6614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0272 0.6968 0.9421 1.0
H H1 4 0.0298 0.7370 0.1472 1.0
H H2 4 0.0392 0.5840 0.6037 1.0
H H3 4 0.0648 0.2446 0.7858 1.0
H H4 4 0.1126 0.6510 0.4994 1.0
H H5 4 0.1379 0.6116 0.9885 1.0
H H6 4 0.1816 0.0369 0.7658 1.0
H H7 4 0.2133 0.5521 0.9178 1.0
H H8 4 0.2549 0.6898 0.8296 1.0
H H9 4 0.2967 0.0006 0.2417 1.0
H H10 4 0.3563 0.5864 0.5607 1.0
H H11 4 0.3566 0.6316 0.1875 1.0
H H12 4 0.4181 0.7313 0.5309 1.0
H H13 4 0.4319 0.0414 0.0394 1.0
H H14 4 0.4372 0.0561 0.3693 1.0
H H15 4 0.4986 0.6784 0.3144 1.0
C C16 4 0.0682 0.0272 0.8661 1.0
C C17 4 0.0946 0.1058 0.8131 1.0
C C18 4 0.1161 0.6805 0.4052 1.0
C C19 4 0.1643 0.5195 0.3008 1.0
C C20 4 0.1840 0.6926 0.8916 1.0
C C21 4 0.2086 0.7259 0.3390 1.0
C C22 4 0.3122 0.1889 0.7021 1.0
C C23 4 0.3367 0.1385 0.2562 1.0
C C24 4 0.3730 0.5142 0.2240 1.0
C C25 4 0.4215 0.1721 0.3325 1.0
C C26 4 0.4222 0.5983 0.5613 1.0
C C27 4 0.4577 0.5419 0.3001 1.0
C C28 4 0.4832 0.1275 0.8555 1.0
S S29 4 0.2021 0.2202 0.6053 1.0
N N30 4 0.0026 0.1564 0.8822 1.0
N N31 4 0.0966 0.7361 0.9646 1.0
O O32 4 0.1145 0.0815 0.5993 1.0
O O33 4 0.1756 0.0324 0.0935 1.0
O O34 4 0.2367 0.1290 0.5557 1.0
]
|
[0.625,0.561,0.594,0.435,0.146,0.734,0.403,0.561,0.243,0.199,0.263,0.254,0.595,0.435,0.685,0.264,0.685,0.348,0.792,0.73,1.0,0.759,0.735,0.665,0.479,0.438,0.419,0.392,0.367,0.364,0.363,0.335,0.321,0.298,0.277,0.274,0.271,0.266,0.238,0.2]
|
COD
|
2234140
|
C15H13NO2
|
data_[H52C60N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1568]
_cell_length_b [7.7541]
_cell_length_c [17.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15NO2]
_chemical_formula_sum '[H52 C60 N4 O8]'
_cell_volume [1247.5750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0321 0.2236 0.5878 1.0
H H1 4 0.0359 0.7199 0.4936 1.0
H H2 4 0.0483 0.0055 0.1869 1.0
H H3 4 0.1061 0.1657 0.5160 1.0
H H4 4 0.1191 0.6900 0.1288 1.0
H H5 4 0.1830 0.5075 0.3792 1.0
H H6 4 0.2609 0.1700 0.6378 1.0
H H7 4 0.3481 0.6970 0.1957 1.0
H H8 4 0.3552 0.6096 0.9848 1.0
H H9 4 0.4247 0.1271 0.8904 1.0
H H10 4 0.4384 0.6348 0.0664 1.0
H H11 4 0.4923 0.1723 0.7043 1.0
H H12 4 0.4924 0.7315 0.9967 1.0
C C13 4 0.0126 0.5940 0.2135 1.0
C C14 4 0.0319 0.5419 0.2893 1.0
C C15 4 0.0540 0.2429 0.0380 1.0
C C16 4 0.1316 0.0889 0.3285 1.0
C C17 4 0.1318 0.6529 0.1791 1.0
C C18 4 0.1705 0.5443 0.3288 1.0
C C19 4 0.2688 0.6565 0.2193 1.0
C C20 4 0.2776 0.1026 0.0847 1.0
C C21 4 0.2913 0.6007 0.2947 1.0
C C22 4 0.3237 0.2376 0.1323 1.0
C C23 4 0.3723 0.5371 0.5773 1.0
C C24 4 0.4077 0.6905 0.0188 1.0
C C25 4 0.4410 0.6020 0.3362 1.0
C C26 4 0.4631 0.2366 0.1719 1.0
C C27 4 0.4882 0.0358 0.8843 1.0
N N28 4 0.2441 0.0863 0.3629 1.0
O O29 4 0.1424 0.0917 0.0436 1.0
O O30 4 0.3144 0.6680 0.5314 1.0
]
|
[0.29,0.258,0.23,0.246,0.286,0.534,0.127,0.169,0.304,0.339,0.367,0.45,0.355,0.52,0.363,0.626,0.407,0.363,0.339,0.509,1.0,0.971,0.823,0.705,0.355,0.335,0.282,0.235,0.228,0.203,0.199,0.186,0.181,0.129,0.119,0.114,0.111,0.106,0.103,0.101]
|
COD
|
2237776
|
C19H21F12NO4P2Ti
|
data_[Ti4P8H84C76N4O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.6494]
_cell_length_b [20.0535]
_cell_length_c [8.7694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiP2H21C19N(OF3)4]
_chemical_formula_sum '[Ti4 P8 H84 C76 N4 O16 F48]'
_cell_volume [2576.2019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0737 0.2500 0.1235 1.0
P P1 8 0.0439 0.6859 0.0050 1.0
H H2 8 0.0002 0.6483 0.6680 1.0
H H3 8 0.0722 0.5537 0.9633 1.0
H H4 8 0.0765 0.6703 0.3480 1.0
H H5 8 0.0902 0.5719 0.7874 1.0
H H6 8 0.1426 0.6259 0.2426 1.0
H H7 8 0.1565 0.1476 0.9265 1.0
H H8 8 0.1578 0.1869 0.3959 1.0
H H9 8 0.2347 0.7113 0.1030 1.0
H H10 8 0.2426 0.6868 0.6392 1.0
H H11 4 0.0891 0.2500 0.7964 1.0
H H12 4 0.0975 0.7500 0.7150 1.0
H H13 4 0.1966 0.7500 0.2480 1.0
C C14 8 0.0194 0.1934 0.3387 1.0
C C15 8 0.0479 0.5696 0.3605 1.0
C C16 8 0.0790 0.6313 0.2789 1.0
C C17 8 0.1069 0.2148 0.3748 1.0
C C18 8 0.1155 0.5750 0.8918 1.0
C C19 8 0.1682 0.1927 0.9531 1.0
C C20 8 0.2059 0.5414 0.8995 1.0
C C21 8 0.2245 0.2145 0.0707 1.0
C C22 4 0.0350 0.7500 0.6863 1.0
C C23 4 0.1309 0.2500 0.8793 1.0
C C24 4 0.2011 0.7500 0.1368 1.0
N N25 4 0.1088 0.7500 0.0696 1.0
O O26 8 0.0191 0.6406 0.1536 1.0
O O27 8 0.1294 0.6430 0.9325 1.0
F F28 8 0.0386 0.0733 0.5949 1.0
F F29 8 0.0553 0.5152 0.2737 1.0
F F30 8 0.0989 0.5599 0.4850 1.0
F F31 8 0.1976 0.0232 0.8643 1.0
F F32 8 0.2343 0.0667 0.3046 1.0
F F33 8 0.2420 0.5457 0.0379 1.0
]
|
[0.303,0.308,0.182,0.27,0.563,0.46,0.488,0.68,0.707,0.225,0.263,0.705,0.588,0.343,0.496,0.201,0.098,0.842,0.122,0.779,1.0,0.79,0.726,0.683,0.654,0.601,0.581,0.577,0.53,0.515,0.469,0.438,0.427,0.412,0.406,0.396,0.393,0.389,0.366,0.363]
|
COD
|
2206523
|
C13H14ClN5O
|
data_[H56C52N20Cl4O4]
loop_
_atom_type_symbol
_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 [8.3481]
_cell_length_b [17.6670]
_cell_length_c [9.9401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13N5ClO]
_chemical_formula_sum '[H56 C52 N20 Cl4 O4]'
_cell_volume [1387.3154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0401 0.5597 0.1090 1.0
H H1 4 0.1095 0.0661 0.6759 1.0
H H2 4 0.1666 0.6108 0.0624 1.0
H H3 4 0.1694 0.6412 0.2938 1.0
H H4 4 0.1848 0.1463 0.1369 1.0
H H5 4 0.2690 0.0211 0.4070 1.0
H H6 4 0.2827 0.0997 0.6737 1.0
H H7 4 0.2898 0.0734 0.9083 1.0
H H8 4 0.3041 0.2358 0.6422 1.0
H H9 4 0.3497 0.6157 0.2936 1.0
H H10 4 0.3758 0.7229 0.9703 1.0
H H11 4 0.4294 0.0270 0.8693 1.0
H H12 4 0.4770 0.6970 0.6613 1.0
H H13 4 0.4891 0.6032 0.9761 1.0
C C14 4 0.1274 0.6257 0.6455 1.0
C C15 4 0.1589 0.5711 0.1274 1.0
C C16 4 0.2082 0.5502 0.5016 1.0
C C17 4 0.2258 0.5116 0.7215 1.0
C C18 4 0.2283 0.0546 0.6941 1.0
C C19 4 0.2345 0.5987 0.2776 1.0
C C20 4 0.2749 0.1610 0.2156 1.0
C C21 4 0.3084 0.0334 0.8481 1.0
C C22 4 0.3381 0.1120 0.3287 1.0
C C23 4 0.3453 0.2318 0.2194 1.0
C C24 4 0.4633 0.7071 0.0501 1.0
C C25 4 0.4687 0.1355 0.4467 1.0
C C26 4 0.4761 0.2449 0.8366 1.0
N N27 4 0.1458 0.6188 0.5201 1.0
N N28 4 0.1653 0.5783 0.7530 1.0
N N29 4 0.2337 0.5372 0.3765 1.0
N N30 4 0.2457 0.0061 0.0976 1.0
N N31 4 0.2697 0.0388 0.3290 1.0
Cl Cl32 4 0.0367 0.7105 0.6740 1.0
O O33 4 0.2433 0.5054 0.1025 1.0
]
|
[0.378,0.274,0.25,0.263,0.305,0.302,0.283,0.209,0.111,0.153,0.51,0.566,0.167,0.406,0.353,0.425,0.468,0.382,0.442,0.795,1.0,0.453,0.435,0.309,0.275,0.27,0.24,0.239,0.233,0.211,0.134,0.133,0.133,0.121,0.116,0.112,0.108,0.106,0.101,0.1]
|
COD
|
2108275
|
C12H12FN
|
data_[H96C96N8F8]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4633]
_cell_length_b [11.1118]
_cell_length_c [9.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C12NF]
_chemical_formula_sum '[H96 C96 N8 F8]'
_cell_volume [1876.3304]
_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 0.0032 0.2704 0.0705 1.0
H H1 8 0.0208 0.3973 0.8797 1.0
H H2 8 0.0331 0.3980 0.1266 1.0
H H3 8 0.0490 0.0925 0.6409 1.0
H H4 8 0.0824 0.2908 0.8731 1.0
H H5 8 0.1054 0.2560 0.2466 1.0
H H6 8 0.1119 0.4634 0.4450 1.0
H H7 8 0.1222 0.1818 0.1083 1.0
H H8 8 0.1256 0.2436 0.5444 1.0
H H9 8 0.1535 0.4591 0.8286 1.0
H H10 8 0.2186 0.0323 0.5197 1.0
H H11 8 0.2459 0.2895 0.6388 1.0
C C12 8 0.0477 0.3258 0.0734 1.0
C C13 8 0.0671 0.3630 0.9257 1.0
C C14 8 0.0977 0.1109 0.6811 1.0
C C15 8 0.1155 0.2636 0.1466 1.0
C C16 8 0.1240 0.0500 0.7968 1.0
C C17 8 0.1320 0.4559 0.9224 1.0
C C18 8 0.1440 0.2007 0.6233 1.0
C C19 8 0.1867 0.3357 0.1266 1.0
C C20 8 0.1931 0.4211 0.0254 1.0
C C21 8 0.1959 0.0746 0.8546 1.0
C C22 8 0.2156 0.2281 0.6787 1.0
C C23 8 0.2428 0.1640 0.7945 1.0
N N24 8 0.2355 0.0245 0.9649 1.0
F F25 8 0.0798 0.0355 0.3562 1.0
]
|
[0.309,0.283,0.218,0.6,0.308,0.191,0.426,0.635,0.739,0.465,0.429,0.204,0.83,0.556,0.818,0.974,0.75,0.332,0.601,0.639,1.0,0.593,0.442,0.409,0.339,0.306,0.268,0.221,0.215,0.169,0.169,0.167,0.153,0.15,0.142,0.137,0.131,0.129,0.129,0.127]
|
COD
|
2221518
|
C24H24Fe2N6S2Zn
|
data_[Zn4Fe8H96C96S8N24]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8483]
_cell_length_b [14.7547]
_cell_length_c [16.9359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnFe2H24C24(SN3)2]
_chemical_formula_sum '[Zn4 Fe8 H96 C96 S8 N24]'
_cell_volume [2496.8471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1848 0.1819 0.8243 1.0
Fe Fe1 4 0.2797 0.7140 0.9352 1.0
Fe Fe2 4 0.2843 0.0531 0.1804 1.0
H H3 4 0.0113 0.0744 0.1170 1.0
H H4 4 0.0121 0.6880 0.8919 1.0
H H5 4 0.0591 0.1050 0.4745 1.0
H H6 4 0.1065 0.5870 0.6532 1.0
H H7 4 0.1404 0.1563 0.0396 1.0
H H8 4 0.1428 0.7248 0.5308 1.0
H H9 4 0.1469 0.5838 0.1759 1.0
H H10 4 0.1488 0.6743 0.2988 1.0
H H11 4 0.1503 0.5518 0.8838 1.0
H H12 4 0.1807 0.1177 0.5447 1.0
H H13 4 0.2206 0.5432 0.1286 1.0
H H14 4 0.2300 0.1319 0.3097 1.0
H H15 4 0.2631 0.6831 0.7720 1.0
H H16 4 0.2954 0.6044 0.5977 1.0
H H17 4 0.3058 0.6019 0.4396 1.0
H H18 4 0.3145 0.0478 0.0273 1.0
H H19 4 0.3425 0.5248 0.8384 1.0
H H20 4 0.3657 0.6921 0.1086 1.0
H H21 4 0.3681 0.2282 0.6714 1.0
H H22 4 0.3693 0.5521 0.0171 1.0
H H23 4 0.4688 0.1461 0.9384 1.0
H H24 4 0.4731 0.6286 0.2907 1.0
H H25 4 0.4760 0.0265 0.7231 1.0
H H26 4 0.4926 0.6663 0.8951 1.0
C C27 4 0.0840 0.0487 0.1034 1.0
C C28 4 0.1004 0.6715 0.9347 1.0
C C29 4 0.1368 0.5404 0.6236 1.0
C C30 4 0.1550 0.0937 0.0605 1.0
C C31 4 0.1690 0.1862 0.4508 1.0
C C32 4 0.1724 0.7200 0.0112 1.0
C C33 4 0.1763 0.5965 0.9302 1.0
C C34 4 0.1867 0.0379 0.7057 1.0
C C35 4 0.2379 0.6965 0.3356 1.0
C C36 4 0.2412 0.5500 0.5933 1.0
C C37 4 0.2511 0.0342 0.0540 1.0
C C38 4 0.2951 0.6743 0.0539 1.0
C C39 4 0.2970 0.5967 0.0033 1.0
C C40 4 0.3014 0.7245 0.8208 1.0
C C41 4 0.3034 0.1124 0.2936 1.0
C C42 4 0.3243 0.6567 0.4134 1.0
C C43 4 0.3351 0.2442 0.7126 1.0
C C44 4 0.3663 0.0261 0.3099 1.0
C C45 4 0.3668 0.1661 0.2492 1.0
C C46 4 0.4279 0.7149 0.8888 1.0
C C47 4 0.4446 0.7104 0.4475 1.0
C C48 4 0.4481 0.1888 0.9718 1.0
C C49 4 0.4665 0.0252 0.2757 1.0
C C50 4 0.4675 0.1105 0.2377 1.0
S S51 4 0.0444 0.2207 0.3531 1.0
S S52 4 0.1226 0.0365 0.7854 1.0
N N53 4 0.1323 0.1230 0.4947 1.0
N N54 4 0.1667 0.5388 0.1573 1.0
N N55 4 0.2487 0.1037 0.6851 1.0
N N56 4 0.2647 0.1842 0.7322 1.0
N N57 4 0.2937 0.2152 0.4863 1.0
N N58 4 0.3267 0.2204 0.9391 1.0
]
|
[0.197,0.184,0.2,0.224,0.231,0.517,0.474,0.633,0.488,0.599,0.549,0.163,0.636,0.734,0.561,0.233,0.184,0.38,0.478,0.401,1.0,0.78,0.6,0.496,0.331,0.323,0.316,0.305,0.263,0.246,0.24,0.237,0.224,0.214,0.21,0.209,0.206,0.193,0.182,0.182]
|
COD
|
2225730
|
C16H16N2O3S
|
data_[H64C64S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5793]
_cell_length_b [10.4438]
_cell_length_c [17.5496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16SN2O3]
_chemical_formula_sum '[H64 C64 S4 N8 O12]'
_cell_volume [1433.0935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.2110 0.5691 1.0
H H1 4 0.0290 0.0030 0.2454 1.0
H H2 4 0.0580 0.6500 0.4259 1.0
H H3 4 0.0610 0.1150 0.7432 1.0
H H4 4 0.1310 0.1800 0.1210 1.0
H H5 4 0.1330 0.6220 0.7700 1.0
H H6 4 0.1760 0.5610 0.0574 1.0
H H7 4 0.2380 0.5670 0.2009 1.0
H H8 4 0.2710 0.1930 0.3244 1.0
H H9 4 0.2970 0.6110 0.3823 1.0
H H10 4 0.3660 0.0610 0.3445 1.0
H H11 4 0.3670 0.0828 0.1123 1.0
H H12 4 0.4360 0.0250 0.0509 1.0
H H13 4 0.4370 0.0810 0.7927 1.0
H H14 4 0.4390 0.7360 0.7631 1.0
H H15 4 0.4590 0.1920 0.3516 1.0
C C16 4 0.0194 0.5849 0.7374 1.0
C C17 4 0.0341 0.1991 0.0701 1.0
C C18 4 0.0397 0.1071 0.8545 1.0
C C19 4 0.0642 0.1596 0.9954 1.0
C C20 4 0.2082 0.1141 0.9901 1.0
C C21 4 0.2529 0.5016 0.0950 1.0
C C22 4 0.2897 0.0882 0.4731 1.0
C C23 4 0.2924 0.5050 0.1799 1.0
C C24 4 0.3301 0.0898 0.5637 1.0
C C25 4 0.3657 0.1509 0.3586 1.0
C C26 4 0.3796 0.0975 0.0613 1.0
C C27 4 0.4088 0.0820 0.7334 1.0
C C28 4 0.4444 0.1788 0.6170 1.0
C C29 4 0.4838 0.1739 0.7022 1.0
C C30 4 0.4850 0.7490 0.0029 1.0
C C31 4 0.4934 0.7132 0.4203 1.0
S S32 4 0.0984 0.6652 0.6044 1.0
N N33 4 0.1934 0.0833 0.9101 1.0
N N34 4 0.3952 0.1614 0.4468 1.0
O O35 4 0.1777 0.0222 0.4229 1.0
O O36 4 0.3305 0.6728 0.3620 1.0
O O37 4 0.3850 0.6988 0.5254 1.0
]
|
[0.516,0.524,0.517,0.644,0.775,0.793,0.491,0.47,0.399,0.373,0.381,0.674,0.641,0.409,0.539,0.868,0.566,0.198,0.473,0.59,1.0,0.951,0.915,0.782,0.721,0.67,0.619,0.606,0.583,0.58,0.568,0.532,0.506,0.48,0.468,0.462,0.459,0.458,0.451,0.447]
|
COD
|
2241994
|
C28H41Cl3O3Ti
|
data_[Ti4H164C112Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.2890]
_cell_length_b [7.1410]
_cell_length_c [40.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TiH41C28(ClO)3]
_chemical_formula_sum '[Ti4 H164 C112 Cl12 O12]'
_cell_volume [2951.1691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1508 0.0624 0.9004 1.0
Ti Ti1 2 0.3926 0.0781 0.3721 1.0
H H2 2 0.0060 0.6183 0.9656 0.5
H H3 2 0.0074 0.4464 0.9210 0.5
H H4 2 0.0077 0.3643 0.9943 0.5
H H5 2 0.0106 0.3911 0.6007 1.0
H H6 2 0.0203 0.1897 0.9755 0.5
H H7 2 0.0218 0.5622 0.7783 1.0
H H8 2 0.0395 0.6196 0.9674 0.5
H H9 2 0.0433 0.9091 0.6669 1.0
H H10 2 0.0453 0.4398 0.4328 1.0
H H11 2 0.0476 0.3583 0.5634 1.0
H H12 2 0.0606 0.1304 0.6629 1.0
H H13 2 0.0608 0.5239 0.9171 0.5
H H14 2 0.0637 0.5925 0.1604 1.0
H H15 2 0.0836 0.2201 0.3956 1.0
H H16 2 0.0841 0.8647 0.1231 1.0
H H17 2 0.0847 0.4251 0.0079 0.5
H H18 2 0.0866 0.9934 0.6328 1.0
H H19 2 0.0883 0.6154 0.1999 1.0
H H20 2 0.0901 0.5482 0.6544 1.0
H H21 2 0.1058 0.0713 0.1380 1.0
H H22 2 0.1137 0.1137 0.9766 0.5
H H23 2 0.1146 0.0830 0.7274 1.0
H H24 2 0.1205 0.0908 0.5237 1.0
H H25 2 0.1372 0.6126 0.3923 1.0
H H26 2 0.1376 0.7835 0.4951 1.0
H H27 2 0.1390 0.2753 0.5941 1.0
H H28 2 0.1470 0.5434 0.9182 0.5
H H29 2 0.1476 0.4394 0.0095 0.5
H H30 2 0.1504 0.2764 0.7104 1.0
H H31 2 0.1554 0.5980 0.5388 1.0
H H32 2 0.1580 0.9282 0.2238 1.0
H H33 2 0.1623 0.6374 0.9698 0.5
H H34 2 0.1635 0.6831 0.7427 1.0
H H35 2 0.1676 0.1047 0.1997 1.0
H H36 2 0.1687 0.4642 0.2962 1.0
H H37 2 0.1714 0.1291 0.9802 0.5
H H38 2 0.1771 0.1370 0.4262 1.0
H H39 2 0.1845 0.4086 0.4538 1.0
H H40 2 0.1945 0.6542 0.9706 0.5
H H41 2 0.2038 0.4015 0.6490 1.0
H H42 2 0.2077 0.6324 0.1773 1.0
H H43 2 0.2137 0.7759 0.0533 1.0
H H44 2 0.2169 0.5098 0.9240 0.5
H H45 2 0.2224 0.6825 0.4255 1.0
H H46 2 0.2242 0.9252 0.1402 1.0
H H47 2 0.2295 0.1643 0.5009 1.0
H H48 2 0.2332 0.2072 0.7436 1.0
H H49 2 0.2341 0.4040 0.9999 0.5
H H50 2 0.2362 0.5899 0.6696 1.0
H H51 2 0.2418 0.5101 0.2454 1.0
H H52 2 0.2497 0.1896 0.5405 1.0
H H53 2 0.2528 0.1787 0.2669 1.0
H H54 2 0.2532 0.8609 0.4749 1.0
H H55 2 0.2535 0.2149 0.9837 0.5
H H56 2 0.2572 0.3883 0.3280 1.0
H H57 2 0.2573 0.8510 0.0186 1.0
H H58 2 0.2708 0.9374 0.1990 1.0
H H59 2 0.2722 0.0864 0.0806 1.0
H H60 2 0.2723 0.6001 0.3160 1.0
H H61 2 0.2740 0.6748 0.4969 1.0
H H62 2 0.2887 0.7748 0.7629 1.0
H H63 2 0.2920 0.3481 0.1263 1.0
H H64 2 0.2981 0.1498 0.0437 1.0
H H65 2 0.3030 0.5840 0.7427 1.0
H H66 2 0.3165 0.0685 0.8100 1.0
H H67 2 0.3206 0.5877 0.0885 1.0
H H68 2 0.3210 0.6641 0.0348 1.0
H H69 2 0.3390 0.5790 0.8809 1.0
H H70 2 0.3427 0.5400 0.3794 1.0
H H71 2 0.3536 0.3747 0.1639 1.0
H H72 2 0.3558 0.6530 0.2577 1.0
H H73 2 0.3580 0.1233 0.2969 1.0
H H74 2 0.3810 0.1100 0.6098 1.0
H H75 2 0.3881 0.4720 0.2366 1.0
H H76 2 0.3904 0.4851 0.4172 1.0
H H77 2 0.3909 0.8816 0.8227 1.0
H H78 2 0.4039 0.1638 0.2607 1.0
H H79 2 0.4083 0.1809 0.0738 1.0
H H80 2 0.4268 0.5034 0.9551 1.0
H H81 2 0.4320 0.2608 0.1379 1.0
H H82 2 0.4350 0.0898 0.7357 1.0
H H83 2 0.4454 0.9805 0.5006 1.0
H H84 2 0.4605 0.2986 0.9695 1.0
H H85 2 0.4616 0.0448 0.5387 1.0
H H86 2 0.4624 0.0303 0.8009 1.0
H H87 2 0.4681 0.9780 0.0135 1.0
H H88 2 0.4757 0.6275 0.7948 1.0
H H89 2 0.4763 0.4169 0.7813 1.0
H H90 2 0.4763 0.8285 0.5294 1.0
H H91 2 0.4813 0.9596 0.1803 1.0
C C92 2 0.0537 0.4116 0.8207 1.0
C C93 2 0.0827 0.3803 0.5865 1.0
C C94 2 0.0890 0.5490 0.9649 0.5
C C95 2 0.0896 0.5126 0.7933 1.0
C C96 2 0.0905 0.8701 0.1750 1.0
C C97 2 0.0941 0.0074 0.6571 1.0
C C98 2 0.0961 0.4630 0.9323 0.5
C C99 2 0.0964 0.3992 0.9888 0.5
C C100 2 0.1100 0.2295 0.9720 0.5
C C101 2 0.1147 0.6584 0.1785 1.0
C C102 2 0.1253 0.5590 0.9660 0.5
C C103 2 0.1298 0.9392 0.1410 1.0
C C104 2 0.1329 0.4767 0.9327 0.5
C C105 2 0.1395 0.4180 0.4311 1.0
C C106 2 0.1427 0.4070 0.9899 0.5
C C107 2 0.1589 0.3449 0.8424 1.0
C C108 2 0.1610 0.2464 0.4114 1.0
C C109 2 0.1610 0.5587 0.5884 1.0
C C110 2 0.1629 0.2306 0.9735 0.5
C C111 2 0.1797 0.9689 0.2018 1.0
C C112 2 0.1825 0.5346 0.6508 1.0
C C113 2 0.1860 0.1667 0.7226 1.0
C C114 2 0.1870 0.6522 0.5595 1.0
C C115 2 0.1982 0.5726 0.4113 1.0
C C116 2 0.2093 0.6331 0.6193 1.0
C C117 2 0.2144 0.1076 0.5224 1.0
C C118 2 0.2184 0.5457 0.7865 1.0
C C119 2 0.2323 0.7983 0.4954 1.0
C C120 2 0.2357 0.9910 0.6704 1.0
C C121 2 0.2458 0.6567 0.7560 1.0
C C122 2 0.2550 0.4710 0.3086 1.0
C C123 2 0.2562 0.8200 0.5587 1.0
C C124 2 0.2776 0.0652 0.7021 1.0
C C125 2 0.2798 0.8024 0.6199 1.0
C C126 2 0.2827 0.9166 0.5256 1.0
C C127 2 0.2870 0.7885 0.0396 1.0
C C128 2 0.2898 0.3722 0.8368 1.0
C C129 2 0.3005 0.8944 0.5902 1.0
C C130 2 0.3164 0.4795 0.3998 1.0
C C131 2 0.3203 0.4727 0.8082 1.0
C C132 2 0.3253 0.8912 0.6528 1.0
C C133 2 0.3342 0.5211 0.2534 1.0
C C134 2 0.3383 0.0977 0.0646 1.0
C C135 2 0.3422 0.1995 0.2767 1.0
C C136 2 0.3607 0.4084 0.2858 1.0
C C137 2 0.3732 0.3666 0.1406 1.0
C C138 2 0.3926 0.6392 0.1019 1.0
C C139 2 0.3946 0.9046 0.0582 1.0
C C140 2 0.3973 0.2860 0.8590 1.0
C C141 2 0.4013 0.0151 0.8180 1.0
C C142 2 0.4077 0.0378 0.7145 1.0
C C143 2 0.4299 0.9452 0.5233 1.0
C C144 2 0.4373 0.5441 0.1309 1.0
C C145 2 0.4476 0.8068 0.0912 1.0
C C146 2 0.4484 0.3793 0.8881 1.0
C C147 2 0.4538 0.8656 0.6669 1.0
C C148 2 0.4542 0.1158 0.8496 1.0
C C149 2 0.4600 0.4962 0.8003 1.0
C C150 2 0.4962 0.4228 0.9654 1.0
C C151 2 0.4995 0.4402 0.3019 1.0
Cl Cl152 2 0.0416 0.4611 0.0833 1.0
Cl Cl153 2 0.1605 0.8285 0.8626 1.0
Cl Cl154 2 0.1983 0.9650 0.3499 1.0
Cl Cl155 2 0.3253 0.9566 0.9324 1.0
Cl Cl156 2 0.4607 0.9972 0.4244 1.0
Cl Cl157 2 0.4942 0.3477 0.6512 1.0
O O158 2 0.1223 0.2678 0.9368 0.5
O O159 2 0.1354 0.2425 0.8703 1.0
O O160 2 0.1609 0.2791 0.9378 0.5
O O161 2 0.2759 0.2845 0.3931 1.0
O O162 2 0.3647 0.0640 0.5908 1.0
O O163 2 0.3958 0.5492 0.8964 1.0
O O164 2 0.4639 0.2615 0.3512 1.0
]
|
[0.098,0.192,0.192,0.183,0.168,0.14,0.299,0.322,0.296,0.315,0.305,0.234,0.301,0.111,0.247,0.356,0.36,0.35,0.104,0.338,1.0,0.68,0.677,0.624,0.606,0.369,0.334,0.325,0.325,0.323,0.322,0.32,0.317,0.316,0.311,0.305,0.303,0.298,0.285,0.284]
|
COD
|
2230416
|
C22H20Cl8N2O8
|
data_[H40C44N4Cl16O16]
loop_
_atom_type_symbol
_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 [14.4243]
_cell_length_b [6.1041]
_cell_length_c [16.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11N(ClO)4]
_chemical_formula_sum '[H40 C44 N4 Cl16 O16]'
_cell_volume [1482.4372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1679 0.1018 0.5529 1.0
H H1 4 0.2529 0.2419 0.0770 1.0
H H2 4 0.2630 0.0610 0.5195 1.0
H H3 4 0.4163 0.0791 0.4572 1.0
H H4 4 0.4189 0.0923 0.3099 1.0
H H5 4 0.4230 0.0691 0.6053 1.0
H H6 4 0.4416 0.6397 0.8128 1.0
H H7 4 0.4477 0.6670 0.9572 1.0
H H8 4 0.4539 0.6772 0.1050 1.0
H H9 4 0.4998 0.5132 0.2244 1.0
C C10 4 0.1028 0.5975 0.8372 1.0
C C11 4 0.1325 0.7475 0.3950 1.0
C C12 4 0.1476 0.5830 0.7693 1.0
C C13 4 0.2090 0.6149 0.3867 1.0
C C14 4 0.2212 0.1710 0.5349 1.0
C C15 4 0.2224 0.7209 0.7607 1.0
C C16 4 0.2489 0.0333 0.9532 1.0
C C17 4 0.2551 0.6303 0.3190 1.0
C C18 4 0.3363 0.0239 0.8096 1.0
C C19 4 0.4702 0.5172 0.9604 1.0
C C20 4 0.4767 0.5276 0.1083 1.0
N N21 4 0.4653 0.5049 0.8149 1.0
Cl Cl22 4 0.0119 0.0764 0.3493 1.0
Cl Cl23 4 0.0732 0.7229 0.4769 1.0
Cl Cl24 4 0.1087 0.1009 0.1966 1.0
Cl Cl25 4 0.2734 0.7064 0.6734 1.0
O O26 4 0.1911 0.1906 0.9678 1.0
O O27 4 0.3181 0.2211 0.8120 1.0
O O28 4 0.3246 0.0043 0.9890 1.0
O O29 4 0.4135 0.5599 0.3017 1.0
]
|
[0.339,0.517,0.354,0.404,0.692,0.561,0.379,0.382,0.722,0.62,0.354,0.966,0.729,0.504,0.255,0.216,0.954,0.706,0.251,0.959,1.0,0.847,0.642,0.557,0.544,0.379,0.329,0.319,0.273,0.261,0.24,0.22,0.209,0.198,0.197,0.183,0.172,0.167,0.166,0.161]
|
COD
|
2240745
|
C38H30CoN4O6
|
data_[Co4H120C152N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9610]
_cell_length_b [16.4460]
_cell_length_c [12.9870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH30C38(N2O3)2]
_chemical_formula_sum '[Co4 H120 C152 N16 O24]'
_cell_volume [3227.1300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.3991 0.2500 1.0
H H1 8 0.0127 0.1371 0.4718 1.0
H H2 8 0.0214 0.3635 0.5064 1.0
H H3 8 0.0351 0.3402 0.6908 1.0
H H4 8 0.0404 0.2450 0.6945 1.0
H H5 8 0.0771 0.0557 0.1819 1.0
H H6 8 0.1032 0.0586 0.8708 1.0
H H7 8 0.1127 0.2382 0.9039 1.0
H H8 8 0.1175 0.3333 0.9084 1.0
H H9 8 0.1214 0.4683 0.1170 1.0
H H10 8 0.1372 0.2483 0.3709 1.0
H H11 8 0.2015 0.3700 0.7270 1.0
H H12 8 0.2205 0.0064 0.0344 1.0
H H13 8 0.2234 0.1800 0.0858 1.0
H H14 8 0.2390 0.4199 0.2819 1.0
H H15 8 0.2448 0.3361 0.5885 1.0
C C16 8 0.0047 0.2911 0.6943 1.0
C C17 8 0.0075 0.0820 0.4832 1.0
C C18 8 0.0227 0.3300 0.0461 1.0
C C19 8 0.0458 0.0333 0.1086 1.0
C C20 8 0.0529 0.0486 0.5917 1.0
C C21 8 0.0824 0.2869 0.9088 1.0
C C22 8 0.1090 0.2673 0.2025 1.0
C C23 8 0.1118 0.4792 0.4202 1.0
C C24 8 0.1352 0.2458 0.1190 1.0
C C25 8 0.1542 0.2355 0.3141 1.0
C C26 8 0.1585 0.0521 0.8733 1.0
C C27 8 0.1718 0.0724 0.7787 1.0
C C28 8 0.1770 0.4634 0.1196 1.0
C C29 8 0.1885 0.4854 0.0243 1.0
C C30 8 0.2065 0.1939 0.1423 1.0
C C31 8 0.2241 0.1851 0.3374 1.0
C C32 8 0.2288 0.0219 0.9712 1.0
C C33 8 0.2469 0.4345 0.2181 1.0
C C34 8 0.2497 0.3356 0.7465 1.0
N N35 8 0.0379 0.3208 0.1547 1.0
N N36 8 0.0776 0.2858 0.0194 1.0
O O37 8 0.0344 0.4998 0.3948 1.0
O O38 8 0.1009 0.1037 0.6800 1.0
O O39 8 0.1280 0.4279 0.3609 1.0
]
|
[0.373,0.355,0.338,0.406,0.169,0.586,0.384,0.396,0.34,0.119,0.448,0.357,0.438,0.512,0.529,0.916,0.235,0.97,0.406,0.495,1.0,0.869,0.706,0.435,0.403,0.378,0.359,0.348,0.247,0.243,0.23,0.229,0.214,0.21,0.202,0.198,0.195,0.186,0.184,0.183]
|
COD
|
2212144
|
C19H24Cl2N2Ni2O5
|
data_[Ni8H96C76N8Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.6183]
_cell_length_b [11.7082]
_cell_length_c [19.6458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ni2H24C19N2Cl2O5]
_chemical_formula_sum '[Ni8 H96 C76 N8 Cl8 O20]'
_cell_volume [2212.3721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2353 0.7881 0.7031 1.0
Ni Ni1 4 0.2393 0.5753 0.8206 1.0
H H2 4 0.0055 0.8224 0.4672 1.0
H H3 4 0.0084 0.8721 0.5974 1.0
H H4 4 0.0294 0.3203 0.5681 1.0
H H5 4 0.0458 0.4322 0.4348 1.0
H H6 4 0.0485 0.6239 0.1117 1.0
H H7 4 0.0618 0.4076 0.1416 1.0
H H8 4 0.0795 0.5234 0.0612 1.0
H H9 4 0.1109 0.9328 0.1568 1.0
H H10 4 0.1227 0.2762 0.8227 1.0
H H11 4 0.1267 0.9891 0.8399 1.0
H H12 4 0.1270 0.5160 0.2270 1.0
H H13 4 0.1320 0.7920 0.8120 1.0
H H14 4 0.1414 0.0565 0.7295 1.0
H H15 4 0.1505 0.7173 0.5359 1.0
H H16 4 0.1659 0.5194 0.5218 1.0
H H17 4 0.1769 0.7060 0.2456 1.0
H H18 4 0.1789 0.9519 0.5276 1.0
H H19 4 0.1948 0.5650 0.1118 1.0
H H20 4 0.1960 0.3716 0.7248 1.0
H H21 4 0.2113 0.8974 0.9750 1.0
H H22 4 0.2116 0.9186 0.2615 1.0
H H23 4 0.2124 0.2877 0.4973 1.0
H H24 4 0.2292 0.0744 0.3336 1.0
H H25 4 0.2366 0.6963 0.3606 1.0
C C26 4 0.0117 0.7439 0.4607 1.0
C C27 4 0.0142 0.6551 0.9091 1.0
C C28 4 0.0306 0.4424 0.8916 1.0
C C29 4 0.0329 0.0430 0.5797 1.0
C C30 4 0.0357 0.5103 0.4416 1.0
C C31 4 0.0541 0.0720 0.1007 1.0
C C32 4 0.0576 0.2455 0.5598 1.0
C C33 4 0.0685 0.1924 0.0913 1.0
C C34 4 0.0969 0.5528 0.1060 1.0
C C35 4 0.0989 0.6811 0.5021 1.0
C C36 4 0.1095 0.5625 0.4932 1.0
C C37 4 0.1269 0.0110 0.1539 1.0
C C38 4 0.1478 0.0259 0.5356 1.0
C C39 4 0.1676 0.2261 0.5176 1.0
C C40 4 0.1876 0.9480 0.8091 1.0
C C41 4 0.1959 0.3325 0.8281 1.0
C C42 4 0.2144 0.1154 0.5043 1.0
C C43 4 0.2245 0.0214 0.7481 1.0
C C44 4 0.2346 0.6423 0.2597 1.0
N N45 4 0.1377 0.4424 0.8516 1.0
N N46 4 0.2103 0.0533 0.1970 1.0
Cl Cl47 4 0.0949 0.2897 0.3001 1.0
Cl Cl48 4 0.1095 0.6244 0.6991 1.0
O O49 4 0.0489 0.4727 0.1555 1.0
O O50 4 0.1174 0.8483 0.7812 1.0
O O51 4 0.1258 0.6795 0.8700 1.0
O O52 4 0.1505 0.5411 0.2707 1.0
O O53 4 0.1531 0.2582 0.1277 1.0
]
|
[0.228,0.1,0.141,0.326,0.3,0.131,0.647,0.409,0.558,0.361,0.513,0.437,0.367,0.547,0.255,0.241,0.402,0.692,0.48,0.302,1.0,0.86,0.67,0.632,0.554,0.499,0.44,0.428,0.426,0.418,0.408,0.379,0.369,0.345,0.322,0.318,0.294,0.291,0.288,0.285]
|
COD
|
2218369
|
C9H13ClN2O6
|
data_[H26C18N4Cl2O12]
loop_
_atom_type_symbol
_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]
_cell_length_a [8.1286]
_cell_length_b [5.0560]
_cell_length_c [15.8480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C9N2ClO6]
_chemical_formula_sum '[H26 C18 N4 Cl2 O12]'
_cell_volume [630.2179]
_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 0.0320 0.9270 0.9615 1.0
H H1 2 0.0340 0.8720 0.8304 1.0
H H2 2 0.0900 0.7660 0.6899 1.0
H H3 2 0.1120 0.8070 0.5480 1.0
H H4 2 0.1470 0.8950 0.2570 1.0
H H5 2 0.1740 0.0870 0.9905 1.0
H H6 2 0.1860 0.8160 0.9639 1.0
H H7 2 0.2900 0.2370 0.2194 1.0
H H8 2 0.3070 0.2500 0.3090 1.0
H H9 2 0.3430 0.1270 0.8692 1.0
H H10 2 0.4450 0.3400 0.7648 1.0
H H11 2 0.4480 0.7780 0.8856 1.0
H H12 2 0.4530 0.4240 0.6200 1.0
C C13 2 0.0034 0.7561 0.1650 1.0
C C14 2 0.0972 0.0009 0.8561 1.0
C C15 2 0.1720 0.8796 0.6782 1.0
C C16 2 0.1743 0.9107 0.5914 1.0
C C17 2 0.2685 0.0458 0.7419 1.0
C C18 2 0.2734 0.0067 0.8371 1.0
C C19 2 0.2774 0.1044 0.5708 1.0
C C20 2 0.3717 0.2362 0.7189 1.0
C C21 2 0.3767 0.2672 0.6323 1.0
N N22 2 0.1227 0.9477 0.9505 1.0
N N23 2 0.2786 0.1354 0.4787 1.0
Cl Cl24 2 0.2848 0.4351 0.0775 1.0
O O25 2 0.0052 0.9216 0.1103 1.0
O O26 2 0.0873 0.7705 0.2467 1.0
O O27 2 0.1882 0.9890 0.4254 1.0
O O28 2 0.2910 0.1787 0.2640 1.0
O O29 2 0.3448 0.7557 0.8670 1.0
O O30 2 0.3691 0.3062 0.4595 1.0
]
|
[0.415,0.415,0.38,0.232,0.425,0.394,0.232,0.415,0.639,0.548,0.249,0.232,0.487,0.25,0.281,0.205,0.604,0.252,0.445,0.243,1.0,0.997,0.893,0.886,0.812,0.809,0.798,0.786,0.717,0.533,0.529,0.518,0.497,0.476,0.472,0.455,0.385,0.383,0.382,0.378]
|
COD
|
2011287
|
C18H14N4O2
|
data_[H56C72N16O8]
loop_
_atom_type_symbol
_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 [8.4880]
_cell_length_b [22.7523]
_cell_length_c [9.2909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C9N2O]
_chemical_formula_sum '[H56 C72 N16 O8]'
_cell_volume [1537.8037]
_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 0.0267 0.1443 0.0473 1.0
H H1 4 0.0520 0.5234 0.4032 1.0
H H2 4 0.0827 0.2283 0.7007 1.0
H H3 4 0.1386 0.6745 0.3039 1.0
H H4 4 0.2074 0.1922 0.9665 1.0
H H5 4 0.2318 0.7235 0.9857 1.0
H H6 4 0.2888 0.6378 0.6380 1.0
H H7 4 0.3290 0.5253 0.8270 1.0
H H8 4 0.3437 0.0065 0.9895 1.0
H H9 4 0.4004 0.0665 0.8174 1.0
H H10 4 0.4109 0.1086 0.1707 1.0
H H11 4 0.4501 0.1151 0.6506 1.0
H H12 4 0.4592 0.6691 0.4359 1.0
H H13 4 0.4840 0.0067 0.3480 1.0
C C14 4 0.0072 0.2107 0.7336 1.0
C C15 4 0.0260 0.6605 0.5597 1.0
C C16 4 0.0443 0.5545 0.9045 1.0
C C17 4 0.0696 0.0022 0.8345 1.0
C C18 4 0.0819 0.1885 0.8912 1.0
C C19 4 0.0929 0.6173 0.1199 1.0
C C20 4 0.1075 0.1128 0.4971 1.0
C C21 4 0.1315 0.0732 0.6337 1.0
C C22 4 0.1810 0.7074 0.8787 1.0
C C23 4 0.1831 0.5822 0.0623 1.0
C C24 4 0.1947 0.6506 0.2620 1.0
C C25 4 0.2151 0.6564 0.6711 1.0
C C26 4 0.2469 0.0192 0.8863 1.0
C C27 4 0.2815 0.0551 0.7851 1.0
C C28 4 0.2934 0.6801 0.8308 1.0
C C29 4 0.3844 0.6470 0.3401 1.0
C C30 4 0.4615 0.6103 0.2742 1.0
C C31 4 0.4963 0.6822 0.9516 1.0
N N32 4 0.0792 0.5200 0.8083 1.0
N N33 4 0.2133 0.1443 0.4666 1.0
N N34 4 0.3660 0.5770 0.1370 1.0
N N35 4 0.4002 0.1412 0.5728 1.0
O O36 4 0.4174 0.5280 0.8020 1.0
O O37 4 0.4335 0.2195 0.4394 1.0
]
|
[0.718,0.79,0.717,0.58,0.866,0.217,0.788,0.868,0.131,0.449,0.949,0.494,0.457,0.433,0.506,0.76,0.595,0.328,0.263,0.448,1.0,0.719,0.687,0.623,0.403,0.339,0.284,0.278,0.275,0.268,0.168,0.163,0.159,0.141,0.136,0.125,0.113,0.112,0.109,0.108]
|
COD
|
2013283
|
C14H14FeO4
|
data_[Fe8H112C112O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [32.7581]
_cell_length_b [5.9616]
_cell_length_c [13.3424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH14(C7O2)2]
_chemical_formula_sum '[Fe8 H112 C112 O32]'
_cell_volume [2525.0842]
_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 0.1259 0.2471 0.8499 1.0
H H1 8 0.0071 0.2561 0.0558 1.0
H H2 8 0.0080 0.3007 0.3432 1.0
H H3 8 0.0127 0.0704 0.1413 1.0
H H4 8 0.0508 0.2833 0.9005 1.0
H H5 8 0.0785 0.1043 0.3836 1.0
H H6 8 0.1009 0.0460 0.6627 1.0
H H7 8 0.1106 0.4789 0.4960 1.0
H H8 8 0.1369 0.3333 0.2844 1.0
H H9 8 0.1557 0.1080 0.4719 1.0
H H10 8 0.1781 0.0357 0.7498 1.0
H H11 8 0.1995 0.4108 0.8255 1.0
H H12 8 0.2386 0.2359 0.6150 1.0
H H13 8 0.2413 0.0460 0.4178 1.0
H H14 8 0.2449 0.4479 0.6867 1.0
C C15 8 0.0130 0.2289 0.1289 1.0
C C16 8 0.0589 0.4610 0.6672 1.0
C C17 8 0.0785 0.2361 0.9259 1.0
C C18 8 0.0941 0.0167 0.9166 1.0
C C19 8 0.1022 0.3876 0.7083 1.0
C C20 8 0.1122 0.3699 0.9801 1.0
C C21 8 0.1169 0.1648 0.6966 1.0
C C22 8 0.1373 0.4835 0.2657 1.0
C C23 8 0.1377 0.0146 0.9664 1.0
C C24 8 0.1491 0.2333 0.0066 1.0
C C25 8 0.1605 0.1594 0.7460 1.0
C C26 8 0.1726 0.3715 0.7884 1.0
C C27 8 0.1922 0.3002 0.0585 1.0
C C28 8 0.2382 0.3969 0.6163 1.0
O O29 8 0.0303 0.3410 0.6250 1.0
O O30 8 0.0541 0.3188 0.1784 1.0
O O31 8 0.1968 0.4767 0.5634 1.0
O O32 8 0.2203 0.1719 0.0947 1.0
]
|
[0.968,0.152,0.461,0.908,0.899,0.324,0.809,0.745,0.78,0.787,0.631,0.895,0.57,0.581,0.603,0.291,0.443,0.379,0.734,0.473,1.0,0.929,0.849,0.688,0.628,0.542,0.514,0.503,0.487,0.484,0.448,0.427,0.397,0.395,0.386,0.378,0.331,0.325,0.318,0.293]
|
COD
|
2225917
|
C20H20Br2ClN3O3
|
data_[H80C80Br8N12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2614]
_cell_length_b [13.1418]
_cell_length_c [16.9310]
_cell_angle_alpha [83.7640]
_cell_angle_beta [73.3090]
_cell_angle_gamma [84.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C20Br2N3ClO3]
_chemical_formula_sum '[H80 C80 Br8 N12 Cl4 O12]'
_cell_volume [2169.6990]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0051 0.5575 0.9304 0.343
H H1 2 0.0273 0.5481 0.3197 0.343
H H2 2 0.0309 0.2912 0.2989 0.657
H H3 2 0.0314 0.4103 0.7802 0.657
H H4 2 0.0412 0.4383 0.7863 0.343
H H5 2 0.0436 0.5358 0.9198 0.657
H H6 2 0.0552 0.5008 0.6575 0.657
H H7 2 0.0738 0.5610 0.3292 0.657
H H8 2 0.0748 0.5384 0.6515 0.343
H H9 2 0.0764 0.5776 0.7899 0.657
H H10 2 0.0896 0.5498 0.7710 0.343
H H11 2 0.1037 0.3037 0.1583 0.657
H H12 2 0.1110 0.2319 0.4034 1.0
H H13 2 0.1251 0.0217 0.4067 1.0
H H14 2 0.1262 0.5619 0.1908 0.657
H H15 2 0.1289 0.7344 0.8675 1.0
H H16 2 0.1338 0.4407 0.5087 1.0
H H17 2 0.1378 0.5220 0.4331 1.0
H H18 2 0.1398 0.3080 0.1731 0.343
H H19 2 0.1423 0.7121 0.0027 1.0
H H20 2 0.1439 0.5427 0.0030 1.0
H H21 2 0.1444 0.8036 0.2531 1.0
H H22 2 0.1618 0.5162 0.1437 0.343
H H23 2 0.1639 0.2950 0.0045 1.0
H H24 2 0.1740 0.0801 0.1646 1.0
H H25 2 0.1784 0.8835 0.9153 1.0
H H26 2 0.1792 0.4634 0.3210 0.343
H H27 2 0.1902 0.2764 0.2739 0.657
H H28 2 0.2091 0.3839 0.1565 0.657
H H29 2 0.2138 0.4277 0.3026 0.657
H H30 2 0.2172 0.2205 0.5769 1.0
H H31 2 0.2257 0.2876 0.2737 0.343
H H32 2 0.2515 0.7640 0.3558 1.0
H H33 2 0.2583 0.8824 0.8213 1.0
H H34 2 0.2713 0.3671 0.1327 0.343
H H35 2 0.2794 0.0254 0.8451 1.0
H H36 2 0.2848 0.7022 0.8341 1.0
H H37 2 0.3032 0.3881 0.2476 0.343
H H38 2 0.3075 0.6105 0.6560 1.0
H H39 2 0.3088 0.8269 0.0221 1.0
H H40 2 0.3209 0.1949 0.4251 1.0
H H41 2 0.3248 0.4123 0.9393 1.0
H H42 2 0.3351 0.6461 0.0324 1.0
H H43 2 0.3647 0.5820 0.4155 1.0
H H44 2 0.4119 0.0854 0.0702 1.0
H H45 2 0.4127 0.6472 0.9378 1.0
H H46 2 0.4207 0.0464 0.7203 1.0
H H47 2 0.4333 0.9658 0.0819 1.0
H H48 2 0.4577 0.8242 0.8538 1.0
H H49 2 0.4643 0.7936 0.9898 1.0
H H50 2 0.4664 0.8027 0.2069 1.0
C C51 2 0.0096 0.4808 0.3083 0.343
C C52 2 0.0137 0.5094 0.7738 0.343
C C53 2 0.0143 0.4461 0.1814 0.657
C C54 2 0.0385 0.5058 0.3093 0.657
C C55 2 0.0389 0.5356 0.2214 0.657
C C56 2 0.0451 0.2028 0.6695 1.0
C C57 2 0.0602 0.2507 0.5269 1.0
C C58 2 0.0820 0.7477 0.4495 1.0
C C59 2 0.0942 0.7914 0.3081 1.0
C C60 2 0.1012 0.4595 0.1567 0.343
C C61 2 0.1142 0.3259 0.2735 0.657
C C62 2 0.1191 0.4085 0.3235 1.0
C C63 2 0.1193 0.3608 0.1855 0.657
C C64 2 0.1226 0.2241 0.5892 1.0
C C65 2 0.1303 0.0533 0.2873 1.0
C C66 2 0.1395 0.2766 0.4373 1.0
C C67 2 0.1569 0.7672 0.3690 1.0
C C68 2 0.1651 0.4519 0.4489 1.0
C C69 2 0.1815 0.0235 0.3527 1.0
C C70 2 0.1854 0.3684 0.1758 0.343
C C71 2 0.2116 0.0578 0.2078 1.0
C C72 2 0.2144 0.6795 0.9598 1.0
C C73 2 0.2156 0.3599 0.2562 0.343
C C74 2 0.2171 0.7358 0.8776 1.0
C C75 2 0.2393 0.2758 0.9620 1.0
C C76 2 0.2516 0.8482 0.8759 1.0
C C77 2 0.2542 0.1784 0.9382 1.0
C C78 2 0.3189 0.9960 0.3370 1.0
C C79 2 0.3193 0.4363 0.4205 1.0
C C80 2 0.3345 0.3457 0.9237 1.0
C C81 2 0.3410 0.6821 0.9785 1.0
C C82 2 0.3494 0.0295 0.1906 1.0
C C83 2 0.3640 0.1458 0.8740 1.0
C C84 2 0.3719 0.0394 0.8443 1.0
C C85 2 0.3731 0.3365 0.4085 1.0
C C86 2 0.3769 0.7939 0.9784 1.0
C C87 2 0.3834 0.8548 0.8968 1.0
C C88 2 0.4016 0.5986 0.6367 1.0
C C89 2 0.4024 0.5159 0.4057 1.0
C C90 2 0.4071 0.9969 0.2565 1.0
C C91 2 0.4418 0.0291 0.1042 1.0
C C92 2 0.4449 0.3135 0.8614 1.0
C C93 2 0.4585 0.5011 0.6235 1.0
C C94 2 0.4588 0.2159 0.8363 1.0
C C95 2 0.4863 0.6790 0.6208 1.0
Br Br96 2 0.0602 0.9123 0.6918 1.0
Br Br97 2 0.3479 0.3881 0.6481 1.0
Br Br98 2 0.3906 0.9487 0.4269 1.0
Br Br99 2 0.4091 0.8137 0.6395 1.0
N N100 2 0.1019 0.3814 0.4122 1.0
N N101 2 0.1168 0.1719 0.7331 1.0
N N102 2 0.2870 0.2572 0.4237 1.0
N N103 2 0.4146 0.9616 0.9022 1.0
N N104 2 0.4516 0.6144 0.1802 1.0
N N105 2 0.4566 0.0321 0.7605 1.0
Cl Cl106 2 0.1287 0.0954 0.9899 1.0
Cl Cl107 2 0.1716 0.7252 0.5226 1.0
O O108 2 0.0198 0.4810 0.0975 0.657
O O109 2 0.0491 0.1570 0.8042 1.0
O O110 2 0.0678 0.4493 0.0811 0.343
O O111 2 0.1816 0.5756 0.9581 1.0
O O112 2 0.2375 0.1609 0.7120 1.0
O O113 2 0.3509 0.6446 0.2309 1.0
O O114 2 0.4691 0.5275 0.1616 1.0
]
|
[0.237,0.201,0.309,0.238,0.318,0.317,0.262,0.249,0.457,0.325,0.37,0.192,0.294,0.316,0.26,0.407,0.241,0.331,0.275,0.225,1.0,0.726,0.625,0.52,0.492,0.462,0.362,0.359,0.339,0.295,0.276,0.264,0.264,0.254,0.252,0.242,0.222,0.219,0.215,0.212]
|
COD
|
2232312
|
C60H76Cl4O12
|
data_[H304C240Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4190]
_cell_length_b [26.1925]
_cell_length_c [19.4701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C15ClO3]
_chemical_formula_sum '[H304 C240 Cl16 O48]'
_cell_volume [5948.2107]
_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 0.0037 0.1768 0.4173 0.311
H H1 4 0.0047 0.1325 0.1083 0.5
H H2 4 0.0061 0.1895 0.7412 1.0
H H3 4 0.0082 0.2468 0.8597 0.311
H H4 4 0.0087 0.1936 0.3383 0.689
H H5 4 0.0113 0.2232 0.4722 0.311
H H6 4 0.0161 0.1856 0.0714 0.5
H H7 4 0.0170 0.6810 0.9104 0.45
H H8 4 0.0184 0.6035 0.8545 0.45
H H9 4 0.0215 0.2296 0.1300 0.5
H H10 4 0.0229 0.1680 0.5926 0.55
H H11 4 0.0244 0.7481 0.2005 0.689
H H12 4 0.0251 0.5476 0.2292 1.0
H H13 4 0.0260 0.5982 0.4983 1.0
H H14 4 0.0267 0.6140 0.7004 1.0
H H15 4 0.0302 0.1915 0.1005 0.5
H H16 4 0.0335 0.5973 0.8430 0.55
H H17 4 0.0360 0.2409 0.9306 0.689
H H18 4 0.0597 0.5427 0.5334 1.0
H H19 4 0.0632 0.7205 0.0665 0.689
H H20 4 0.0679 0.0536 0.0211 1.0
H H21 4 0.0818 0.6004 0.9855 0.55
H H22 4 0.0928 0.5868 0.1425 1.0
H H23 4 0.0938 0.5903 0.0022 0.45
H H24 4 0.0940 0.1064 0.3916 0.472
H H25 4 0.0944 0.6948 0.9114 0.55
H H26 4 0.0998 0.7005 0.5652 0.311
H H27 4 0.1021 0.0167 0.4114 0.528
H H28 4 0.1076 0.0772 0.4920 0.528
H H29 4 0.1081 0.1610 0.7242 1.0
H H30 4 0.1083 0.6949 0.0665 0.311
H H31 4 0.1098 0.0584 0.4954 0.472
H H32 4 0.1120 0.7250 0.1790 0.311
H H33 4 0.1126 0.6862 0.5753 0.689
H H34 4 0.1149 0.7023 0.8818 0.45
H H35 4 0.1171 0.6545 0.0255 0.55
H H36 4 0.1185 0.6900 0.6583 0.689
H H37 4 0.1205 0.6797 0.6464 0.311
H H38 4 0.1220 0.6222 0.8294 0.45
H H39 4 0.1231 0.7097 0.1976 0.689
H H40 4 0.1232 0.6178 0.2176 1.0
H H41 4 0.1299 0.6349 0.8352 0.55
H H42 4 0.1377 0.1424 0.4623 0.472
H H43 4 0.1457 0.5516 0.3878 1.0
H H44 4 0.1555 0.5057 0.9925 0.528
H H45 4 0.1639 0.5700 0.9524 0.45
H H46 4 0.1716 0.1245 0.0454 1.0
H H47 4 0.1829 0.6726 0.0099 0.45
H H48 4 0.1849 0.5095 0.4512 1.0
H H49 4 0.1917 0.0907 0.4484 0.528
H H50 4 0.1968 0.6267 0.1654 1.0
H H51 4 0.1999 0.0382 0.4594 0.472
H H52 4 0.2065 0.0387 0.6242 1.0
H H53 4 0.2071 0.1983 0.8357 1.0
H H54 4 0.2265 0.1218 0.4255 0.472
H H55 4 0.2303 0.5847 0.0361 0.45
H H56 4 0.2376 0.0082 0.4474 0.528
H H57 4 0.2429 0.2049 0.3723 1.0
H H58 4 0.2458 0.6030 0.9499 0.55
H H59 4 0.2465 0.6450 0.5556 1.0
H H60 4 0.2544 0.6524 0.9613 0.45
H H61 4 0.2545 0.5314 0.6684 1.0
H H62 4 0.2615 0.0949 0.8017 1.0
H H63 4 0.2671 0.7473 0.6025 1.0
H H64 4 0.2675 0.5240 0.4067 1.0
H H65 4 0.2692 0.1113 0.5714 1.0
H H66 4 0.2766 0.7454 0.6864 1.0
H H67 4 0.2810 0.6568 0.9902 0.55
H H68 4 0.2830 0.6063 0.0370 0.55
H H69 4 0.2841 0.7449 0.8841 1.0
H H70 4 0.2902 0.0183 0.2186 1.0
H H71 4 0.3034 0.1150 0.3363 1.0
H H72 4 0.3039 0.0061 0.6078 1.0
H H73 4 0.3221 0.6557 0.6876 1.0
H H74 4 0.3328 0.2292 0.4964 1.0
H H75 4 0.3370 0.2362 0.3503 1.0
H H76 4 0.3449 0.2145 0.2158 1.0
H H77 4 0.3484 0.0732 0.5461 1.0
H H78 4 0.3488 0.6196 0.3553 1.0
H H79 4 0.3504 0.0935 0.7013 1.0
H H80 4 0.3665 0.6644 0.8749 1.0
H H81 4 0.3735 0.7057 0.8160 1.0
H H82 4 0.3779 0.0108 0.0137 1.0
H H83 4 0.3786 0.1483 0.3006 1.0
H H84 4 0.3923 0.5113 0.2443 1.0
H H85 4 0.3954 0.1519 0.4510 1.0
H H86 4 0.4008 0.0415 0.4206 1.0
H H87 4 0.4181 0.6924 0.6770 1.0
H H88 4 0.4321 0.2439 0.1852 1.0
H H89 4 0.4465 0.0592 0.6864 1.0
H H90 4 0.4530 0.0651 0.3191 1.0
H H91 4 0.4535 0.6030 0.1288 1.0
H H92 4 0.4591 0.1822 0.9056 1.0
H H93 4 0.4612 0.6587 0.8367 1.0
H H94 4 0.4661 0.6484 0.3993 1.0
H H95 4 0.4693 0.5271 0.0691 1.0
H H96 4 0.4835 0.1812 0.4213 1.0
H H97 4 0.4964 0.5760 0.0287 1.0
H H98 4 0.4969 0.1120 0.8029 1.0
C C99 4 0.0005 0.1670 0.1283 0.5
C C100 4 0.0016 0.0682 0.9826 1.0
C C101 4 0.0062 0.1929 0.1188 0.5
C C102 4 0.0336 0.0260 0.7632 1.0
C C103 4 0.0336 0.1558 0.7312 1.0
C C104 4 0.0370 0.7063 0.0726 0.311
C C105 4 0.0417 0.7461 0.0969 0.689
C C106 4 0.0455 0.7222 0.1711 0.689
C C107 4 0.0511 0.1209 0.7970 1.0
C C108 4 0.0526 0.6337 0.8391 1.0
C C109 4 0.0569 0.6613 0.9101 0.55
C C110 4 0.0637 0.7420 0.1335 0.311
C C111 4 0.0733 0.5184 0.2428 1.0
C C112 4 0.0855 0.6712 0.8984 0.45
C C113 4 0.0991 0.0696 0.7842 1.0
C C114 4 0.1117 0.1219 0.9337 1.0
C C115 4 0.1201 0.6333 0.9841 0.55
C C116 4 0.1211 0.6790 0.3856 1.0
C C117 4 0.1228 0.1429 0.8701 1.0
C C118 4 0.1236 0.5035 0.6995 1.0
C C119 4 0.1298 0.7095 0.6177 1.0
C C120 4 0.1551 0.6013 0.1836 1.0
C C121 4 0.1576 0.1135 0.4370 0.472
C C122 4 0.1655 0.5934 0.9920 0.45
C C123 4 0.1680 0.0180 0.4571 0.528
C C124 4 0.1772 0.1397 0.0024 1.0
C C125 4 0.1795 0.6499 0.9686 0.45
C C126 4 0.1803 0.0674 0.4853 1.0
C C127 4 0.1854 0.5201 0.2424 1.0
C C128 4 0.1992 0.1836 0.8783 1.0
C C129 4 0.2112 0.5373 0.4272 1.0
C C130 4 0.2127 0.0661 0.7854 1.0
C C131 4 0.2433 0.6240 0.9909 0.55
C C132 4 0.2488 0.5146 0.7126 1.0
C C133 4 0.2509 0.1801 0.0068 1.0
C C134 4 0.2565 0.7251 0.6408 1.0
C C135 4 0.2567 0.0230 0.7642 1.0
C C136 4 0.2647 0.2038 0.9467 1.0
C C137 4 0.2731 0.2342 0.1079 1.0
C C138 4 0.2752 0.0758 0.5556 1.0
C C139 4 0.2829 0.0408 0.6190 1.0
C C140 4 0.2998 0.7074 0.4697 1.0
C C141 4 0.3237 0.2164 0.3899 1.0
C C142 4 0.3298 0.6514 0.5822 1.0
C C143 4 0.3369 0.7409 0.4276 1.0
C C144 4 0.3386 0.6799 0.6535 1.0
C C145 4 0.3452 0.2491 0.9575 1.0
C C146 4 0.3517 0.5623 0.5410 1.0
C C147 4 0.3520 0.2431 0.1845 1.0
C C148 4 0.3696 0.0583 0.6911 1.0
C C149 4 0.3719 0.6848 0.5331 1.0
C C150 4 0.3750 0.0241 0.7565 1.0
C C151 4 0.3800 0.1304 0.3457 1.0
C C152 4 0.3891 0.5996 0.5956 1.0
C C153 4 0.4031 0.5145 0.5508 1.0
C C154 4 0.4032 0.1693 0.4078 1.0
C C155 4 0.4183 0.6831 0.8556 1.0
C C156 4 0.4247 0.6297 0.3537 1.0
C C157 4 0.4523 0.7465 0.9498 1.0
C C158 4 0.4689 0.0392 0.8274 1.0
C C159 4 0.4702 0.2322 0.9868 1.0
C C160 4 0.4703 0.0874 0.3626 1.0
C C161 4 0.4769 0.0553 0.4268 1.0
C C162 4 0.4778 0.5869 0.6599 1.0
C C163 4 0.4879 0.6978 0.5523 1.0
C C164 4 0.4914 0.5045 0.6155 1.0
C C165 4 0.4917 0.5825 0.3489 1.0
Cl Cl166 4 0.0901 0.1681 0.2184 0.5
Cl Cl167 4 0.1006 0.1553 0.1884 0.5
Cl Cl168 4 0.3180 0.5530 0.7882 1.0
Cl Cl169 4 0.3214 0.1993 0.7202 1.0
Cl Cl170 4 0.4057 0.6701 0.2780 1.0
O O171 4 0.0340 0.0828 0.9228 1.0
O O172 4 0.0696 0.0250 0.1528 1.0
O O173 4 0.0841 0.5295 0.7452 1.0
O O174 4 0.1610 0.6624 0.3432 1.0
O O175 4 0.1804 0.6998 0.4509 1.0
O O176 4 0.1845 0.2452 0.5772 1.0
O O177 4 0.2318 0.5617 0.2207 1.0
O O178 4 0.2630 0.5762 0.4795 1.0
O O179 4 0.3182 0.1967 0.0779 1.0
O O180 4 0.4323 0.0796 0.1749 1.0
O O181 4 0.4527 0.5432 0.3788 1.0
O O182 4 0.4963 0.7126 0.9124 1.0
]
|
[0.182,0.271,0.344,0.36,0.236,0.131,0.191,0.36,0.203,0.256,0.311,0.206,0.295,0.379,0.193,0.236,0.253,0.438,0.289,0.489,1.0,0.716,0.639,0.584,0.583,0.58,0.561,0.54,0.535,0.517,0.469,0.446,0.424,0.414,0.392,0.363,0.36,0.353,0.349,0.34]
|
COD
|
2214526
|
C20H14O5
|
data_[H56C80O20]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [7.2201]
_cell_length_b [18.0627]
_cell_length_c [12.2046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H14(C4O)5]
_chemical_formula_sum '[H56 C80 O20]'
_cell_volume [1591.6568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0007 0.0342 0.3037 1.0
H H1 4 0.0136 0.5643 0.8309 1.0
H H2 4 0.0148 0.6381 0.1987 1.0
H H3 4 0.0160 0.2098 0.7063 1.0
H H4 4 0.1025 0.4418 0.8287 1.0
H H5 4 0.1271 0.2858 0.0874 1.0
H H6 4 0.1642 0.8073 0.5714 1.0
H H7 4 0.1664 0.7908 0.2767 1.0
H H8 4 0.1793 0.3616 0.0329 1.0
H H9 4 0.2008 0.9723 0.5641 1.0
H H10 4 0.2022 0.8946 0.0457 1.0
H H11 4 0.2143 0.5950 0.0666 1.0
H H12 4 0.2249 0.5195 0.5805 1.0
H H13 4 0.2411 0.1453 0.0423 1.0
C C14 4 0.0196 0.4592 0.7763 1.0
C C15 4 0.0257 0.0750 0.8332 1.0
C C16 4 0.0334 0.4674 0.2777 1.0
C C17 4 0.0455 0.8134 0.2682 1.0
C C18 4 0.0488 0.0010 0.8511 1.0
C C19 4 0.0493 0.5885 0.1981 1.0
C C20 4 0.1013 0.1278 0.9026 1.0
C C21 4 0.1507 0.9802 0.9444 1.0
C C22 4 0.1565 0.4409 0.1998 1.0
C C23 4 0.1685 0.5629 0.1196 1.0
C C24 4 0.1941 0.1094 0.9952 1.0
C C25 4 0.1956 0.9039 0.9709 1.0
C C26 4 0.2143 0.3260 0.0875 1.0
C C27 4 0.2152 0.3625 0.1989 1.0
C C28 4 0.2157 0.0341 0.0165 1.0
C C29 4 0.2207 0.4896 0.1188 1.0
C C30 4 0.2277 0.7423 0.7893 1.0
C C31 4 0.2296 0.8439 0.9082 1.0
C C32 4 0.2416 0.8244 0.7912 1.0
C C33 4 0.2485 0.7736 0.9690 1.0
O O34 4 0.0608 0.1972 0.8647 1.0
O O35 4 0.0653 0.8907 0.2489 1.0
O O36 4 0.2125 0.6989 0.7165 1.0
O O37 4 0.2340 0.2614 0.5647 1.0
O O38 4 0.2406 0.7153 0.8957 1.0
]
|
[0.291,0.295,0.274,0.279,0.319,0.249,0.228,0.192,0.167,0.109,0.561,0.218,0.338,0.586,0.32,0.394,0.279,0.413,0.368,0.371,1.0,0.846,0.623,0.539,0.465,0.408,0.382,0.371,0.365,0.351,0.295,0.236,0.227,0.218,0.195,0.192,0.155,0.152,0.137,0.121]
|
COD
|
2019664
|
C5H10N2O3
|
data_[H40C20N8O12]
loop_
_atom_type_symbol
_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 [7.4587]
_cell_length_b [9.4928]
_cell_length_c [9.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C5N2O3]
_chemical_formula_sum '[H40 C20 N8 O12]'
_cell_volume [688.5684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0315 0.1811 0.8591 1.0
H H1 4 0.0558 0.3136 0.3443 1.0
H H2 4 0.1367 0.5647 0.7050 1.0
H H3 4 0.1381 0.3009 0.0957 1.0
H H4 4 0.1462 0.9602 0.9459 1.0
H H5 4 0.1559 0.1944 0.5854 1.0
H H6 4 0.1768 0.6955 0.0130 1.0
H H7 4 0.2041 0.7982 0.5086 1.0
H H8 4 0.2316 0.6816 0.1900 1.0
H H9 4 0.2351 0.8205 0.6759 1.0
C C10 4 0.0741 0.8649 0.1390 1.0
C C11 4 0.0889 0.5451 0.4860 1.0
C C12 4 0.0976 0.6329 0.6179 1.0
C C13 4 0.1269 0.9352 0.2769 1.0
C C14 4 0.2166 0.7550 0.1043 1.0
N N15 4 0.0576 0.9634 0.0255 1.0
N N16 4 0.2341 0.7442 0.5990 1.0
O O17 4 0.0697 0.8748 0.3836 1.0
O O18 4 0.2085 0.5513 0.3998 1.0
O O19 4 0.2325 0.0373 0.2782 1.0
]
|
[0.851,0.874,0.918,0.9,0.694,0.945,0.647,0.922,0.664,0.463,0.285,0.208,0.817,0.704,0.647,0.867,0.997,0.876,0.506,0.882,1.0,0.681,0.662,0.549,0.407,0.397,0.377,0.367,0.358,0.344,0.315,0.312,0.301,0.296,0.295,0.289,0.283,0.261,0.26,0.257]
|
COD
|
2226813
|
C15H14BrN3O
|
data_[H28C30Br2N6O2]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [7.4363]
_cell_length_b [9.4238]
_cell_length_c [11.0829]
_cell_angle_alpha [68.0760]
_cell_angle_beta [74.6370]
_cell_angle_gamma [79.7360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15BrN3O]
_chemical_formula_sum '[H28 C30 Br2 N6 O2]'
_cell_volume [692.0222]
_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 0.0010 0.0590 0.9690 0.418
H H1 2 0.0280 0.2290 0.9030 0.582
H H2 2 0.0480 0.9510 0.6495 1.0
H H3 2 0.0731 0.8108 0.8658 1.0
H H4 2 0.0890 0.1910 0.9170 0.418
H H5 2 0.1220 0.5209 0.3424 1.0
H H6 2 0.1781 0.8519 0.4816 1.0
H H7 2 0.2080 0.2370 0.9080 0.582
H H8 2 0.2633 0.0393 0.1083 1.0
H H9 2 0.2820 0.7895 0.2067 1.0
H H10 2 0.3322 0.6081 0.5301 1.0
H H11 2 0.3593 0.4658 0.7465 1.0
H H12 2 0.4024 0.1023 0.3965 1.0
H H13 2 0.4210 0.9672 0.7908 1.0
H H14 2 0.4386 0.8587 0.9352 1.0
H H15 2 0.4632 0.7963 0.2573 1.0
C C16 2 0.1110 0.8533 0.6691 1.0
C C17 2 0.1259 0.7694 0.7988 1.0
C C18 2 0.1877 0.4458 0.3080 1.0
C C19 2 0.1882 0.7942 0.5687 1.0
C C20 2 0.2201 0.6226 0.8297 1.0
C C21 2 0.2202 0.4674 0.1747 1.0
C C22 2 0.2396 0.5327 0.9668 1.0
C C23 2 0.2585 0.3053 0.3895 1.0
C C24 2 0.2806 0.6489 0.5976 1.0
C C25 2 0.2966 0.5636 0.7276 1.0
C C26 2 0.3203 0.3488 0.1250 1.0
C C27 2 0.3568 0.1941 0.3393 1.0
C C28 2 0.3592 0.9932 0.1536 1.0
C C29 2 0.3690 0.8459 0.2112 1.0
C C30 2 0.4909 0.0941 0.1547 1.0
Br Br31 2 0.2165 0.2625 0.5748 1.0
N N32 2 0.1713 0.5859 0.0685 1.0
N N33 2 0.3318 0.3883 0.9957 1.0
N N34 2 0.3881 0.2161 0.2085 1.0
O O35 2 0.0501 0.1260 0.8987 0.418
O O36 2 0.1389 0.1942 0.8855 0.582
]
|
[0.316,0.277,0.273,0.214,0.568,0.29,0.264,0.272,0.353,0.37,0.382,0.483,0.298,0.331,0.37,0.17,0.226,0.435,0.654,0.214,1.0,0.473,0.357,0.328,0.266,0.236,0.23,0.227,0.202,0.199,0.196,0.196,0.193,0.19,0.187,0.181,0.167,0.166,0.163,0.154]
|
COD
|
2237444
|
C31H28ClO2P
|
data_[P8H224C248Cl8O16]
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
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 [20.3270]
_cell_length_b [14.7560]
_cell_length_c [18.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH28C31ClO2]
_chemical_formula_sum '[P8 H224 C248 Cl8 O16]'
_cell_volume [5233.8157]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1749 0.3780 0.2174 1.0
H H1 8 0.0047 0.0539 0.1455 1.0
H H2 8 0.0271 0.4776 0.8364 1.0
H H3 8 0.0364 0.2916 0.5024 1.0
H H4 8 0.0364 0.4891 0.9220 1.0
H H5 8 0.0389 0.1167 0.2174 1.0
H H6 8 0.0468 0.1615 0.6911 1.0
H H7 8 0.0486 0.1396 0.1414 1.0
H H8 8 0.0723 0.4416 0.3854 1.0
H H9 8 0.0796 0.4212 0.5738 1.0
H H10 8 0.0813 0.3251 0.2890 1.0
H H11 8 0.0874 0.2301 0.3874 1.0
H H12 8 0.0913 0.2909 0.7627 1.0
H H13 8 0.1124 0.1538 0.9033 1.0
H H14 8 0.1167 0.3362 0.9495 1.0
H H15 8 0.1190 0.4119 0.0563 1.0
H H16 8 0.1191 0.0240 0.0979 1.0
H H17 8 0.1277 0.0255 0.3111 1.0
H H18 8 0.1538 0.1343 0.4936 1.0
H H19 8 0.1768 0.2098 0.9005 1.0
H H20 8 0.1845 0.0583 0.4573 1.0
H H21 8 0.1908 0.1186 0.9464 1.0
H H22 8 0.2151 0.3416 0.5843 1.0
H H23 8 0.2191 0.2448 0.6806 1.0
H H24 8 0.2197 0.1291 0.0796 1.0
H H25 8 0.2223 0.2032 0.1870 1.0
H H26 8 0.2231 0.0571 0.6374 1.0
H H27 8 0.2330 0.0545 0.8519 1.0
H H28 8 0.2366 0.1254 0.5176 1.0
C C29 8 0.0312 0.4793 0.3759 1.0
C C30 8 0.0353 0.4210 0.1497 1.0
C C31 8 0.0372 0.2153 0.5906 1.0
C C32 8 0.0451 0.0915 0.1737 1.0
C C33 8 0.0470 0.2918 0.5547 1.0
C C34 8 0.0534 0.2140 0.6676 1.0
C C35 8 0.0728 0.3691 0.5977 1.0
C C36 8 0.0796 0.2917 0.7101 1.0
C C37 8 0.0888 0.3706 0.6758 1.0
C C38 8 0.1050 0.4572 0.1919 1.0
C C39 8 0.1122 0.0355 0.2003 1.0
C C40 8 0.1211 0.4523 0.7244 1.0
C C41 8 0.1227 0.2917 0.3144 1.0
C C42 8 0.1264 0.2344 0.3735 1.0
C C43 8 0.1375 0.3086 0.9973 1.0
C C44 8 0.1391 0.3543 0.0615 1.0
C C45 8 0.1420 0.0087 0.1494 1.0
C C46 8 0.1472 0.0098 0.2759 1.0
C C47 8 0.1611 0.1716 0.9318 1.0
C C48 8 0.1663 0.2228 0.0028 1.0
C C49 8 0.1699 0.3156 0.1334 1.0
C C50 8 0.1799 0.3000 0.2927 1.0
C C51 8 0.1866 0.1835 0.4120 1.0
C C52 8 0.1908 0.1195 0.4760 1.0
C C53 8 0.1985 0.1859 0.0744 1.0
C C54 8 0.2004 0.2305 0.1392 1.0
C C55 8 0.2045 0.0399 0.6730 1.0
C C56 8 0.2104 0.0387 0.8005 1.0
C C57 8 0.2404 0.0639 0.7496 1.0
C C58 8 0.2414 0.2499 0.3322 1.0
C C59 8 0.2437 0.1923 0.3904 1.0
Cl Cl60 8 0.0024 0.1190 0.5361 1.0
O O61 8 0.0268 0.3383 0.1354 1.0
O O62 8 0.1638 0.4388 0.7906 1.0
]
|
[0.226,0.388,0.475,0.565,0.238,0.623,0.18,0.316,0.842,0.523,0.212,0.251,0.237,0.45,0.3,0.113,0.501,0.552,0.582,0.422,1.0,0.986,0.975,0.82,0.737,0.732,0.629,0.514,0.509,0.488,0.466,0.456,0.44,0.405,0.395,0.391,0.369,0.359,0.355,0.346]
|
COD
|
2212551
|
C17H18N2O7
|
data_[H72C68N8O28]
loop_
_atom_type_symbol
_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 [9.2366]
_cell_length_b [12.0658]
_cell_length_c [15.0535]
_cell_angle_alpha [88.4160]
_cell_angle_beta [82.9330]
_cell_angle_gamma [89.6630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C17N2O7]
_chemical_formula_sum '[H72 C68 N8 O28]'
_cell_volume [1664.2802]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0059 0.9130 0.3137 1.0
H H1 2 0.0187 0.5673 0.2399 1.0
H H2 2 0.0372 0.0117 0.0949 1.0
H H3 2 0.0573 0.1978 0.1686 1.0
H H4 2 0.0713 0.7230 0.9496 1.0
H H5 2 0.0844 0.5895 0.1045 1.0
H H6 2 0.0887 0.9987 0.4339 1.0
H H7 2 0.0930 0.4015 0.6207 1.0
H H8 2 0.1019 0.5952 0.9507 1.0
H H9 2 0.1114 0.5310 0.6362 1.0
H H10 2 0.1180 0.4979 0.7892 1.0
H H11 2 0.1253 0.9714 0.8608 1.0
H H12 2 0.1311 0.7158 0.0923 1.0
H H13 2 0.1419 0.2839 0.2888 1.0
H H14 2 0.2073 0.8149 0.6459 1.0
H H15 2 0.2240 0.5056 0.4272 1.0
H H16 2 0.2623 0.7928 0.2854 1.0
H H17 2 0.2799 0.9800 0.6671 0.335
H H18 2 0.3015 0.2751 0.6190 1.0
H H19 2 0.3272 0.0078 0.6866 0.665
H H20 2 0.3329 0.2112 0.0982 1.0
H H21 2 0.3333 0.4577 0.5741 1.0
H H22 2 0.3396 0.9504 0.5672 0.335
H H23 2 0.3458 0.4928 0.6745 1.0
H H24 2 0.3483 0.7478 0.6146 1.0
H H25 2 0.3497 0.4129 0.3072 1.0
H H26 2 0.3793 0.6992 0.1622 1.0
H H27 2 0.3799 0.0861 0.1112 1.0
H H28 2 0.3905 0.9135 0.5462 0.665
H H29 2 0.3961 0.0634 0.2505 1.0
H H30 2 0.4147 0.5053 0.0926 1.0
H H31 2 0.4182 0.0880 0.9589 1.0
H H32 2 0.4286 0.0882 0.3835 0.335
H H33 2 0.4398 0.4743 0.8663 1.0
H H34 2 0.4437 0.3156 0.6581 1.0
H H35 2 0.4447 0.2178 0.9529 1.0
H H36 2 0.4628 0.9996 0.7908 1.0
H H37 2 0.4735 0.9628 0.3679 0.335
H H38 2 0.4820 0.0429 0.6383 0.665
H H39 2 0.4848 0.1484 0.4069 0.665
C C40 2 0.0230 0.0467 0.2283 1.0
C C41 2 0.0312 0.0039 0.8510 1.0
C C42 2 0.0328 0.9877 0.3086 1.0
C C43 2 0.0447 0.6530 0.9801 1.0
C C44 2 0.0584 0.6620 0.0798 1.0
C C45 2 0.0633 0.1573 0.2220 1.0
C C46 2 0.0818 0.0383 0.3799 1.0
C C47 2 0.0871 0.4372 0.7534 1.0
C C48 2 0.0967 0.3016 0.8822 1.0
C C49 2 0.1023 0.1750 0.8985 1.0
C C50 2 0.1125 0.3659 0.0234 1.0
C C51 2 0.1137 0.2094 0.2928 1.0
C C52 2 0.1211 0.1478 0.3709 1.0
C C53 2 0.1397 0.4558 0.6546 1.0
C C54 2 0.2346 0.6562 0.3672 1.0
C C55 2 0.2574 0.5439 0.3747 1.0
C C56 2 0.2745 0.2855 0.7539 1.0
C C57 2 0.2788 0.7162 0.2889 1.0
C C58 2 0.3003 0.4424 0.6363 1.0
C C59 2 0.3107 0.8079 0.6518 1.0
C C60 2 0.3302 0.7784 0.7480 1.0
C C61 2 0.3308 0.4893 0.3028 1.0
C C62 2 0.3381 0.3228 0.6609 1.0
C C63 2 0.3481 0.9340 0.6298 0.335
C C64 2 0.3497 0.6606 0.2169 1.0
C C65 2 0.3770 0.8688 0.0202 1.0
C C66 2 0.3788 0.5476 0.2239 1.0
C C67 2 0.4120 0.1582 0.0856 1.0
C C68 2 0.4207 0.8879 0.6028 0.665
C C69 2 0.4251 0.9824 0.6678 0.665
C C70 2 0.4397 0.6777 0.8972 1.0
C C71 2 0.4482 0.8035 0.8789 1.0
C C72 2 0.4627 0.1489 0.9853 1.0
C C73 2 0.4643 0.4938 0.1450 1.0
C C74 2 0.4985 0.9408 0.7510 1.0
C C75 2 0.4986 0.0390 0.3510 0.335
N N76 2 0.1468 0.3349 0.7910 1.0
N N77 2 0.1649 0.7142 0.4458 1.0
N N78 2 0.1773 0.1992 0.4472 1.0
N N79 2 0.4323 0.8359 0.7873 1.0
O O80 2 0.0475 0.1215 0.8345 1.0
O O81 2 0.0978 0.6609 0.5068 1.0
O O82 2 0.1328 0.1340 0.9676 1.0
O O83 2 0.1686 0.1484 0.5184 1.0
O O84 2 0.1729 0.3924 0.0857 1.0
O O85 2 0.1849 0.8156 0.4474 1.0
O O86 2 0.1906 0.3496 0.9414 1.0
O O87 2 0.2341 0.2893 0.4362 1.0
O O88 2 0.2588 0.7044 0.7892 1.0
O O89 2 0.2924 0.8949 0.0832 1.0
O O90 2 0.3306 0.2106 0.7947 1.0
O O91 2 0.3308 0.8524 0.9390 1.0
O O92 2 0.3805 0.6383 0.9664 1.0
O O93 2 0.4762 0.3770 0.1651 1.0
]
|
[0.231,0.23,0.271,0.213,0.359,0.285,0.233,0.338,0.199,0.501,0.231,0.278,0.266,0.492,0.254,0.36,0.481,0.345,0.287,0.288,1.0,0.931,0.494,0.487,0.485,0.409,0.375,0.361,0.356,0.321,0.314,0.308,0.302,0.245,0.243,0.24,0.238,0.237,0.235,0.231]
|
COD
|
2016072
|
C12H33F12N6NaO12Si2
|
data_[Na1Si2H33C12N6O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5364]
_cell_length_b [10.9918]
_cell_length_c [11.8432]
_cell_angle_alpha [107.6310]
_cell_angle_beta [102.3970]
_cell_angle_gamma [93.5620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSi2H33C12N6(OF)12]
_chemical_formula_sum '[Na1 Si2 H33 C12 N6 O12 F12]'
_cell_volume [664.5595]
_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
[
Na Na0 1 0.0000 0.0000 0.0000 1.0
Si Si1 2 0.3876 0.9679 0.7550 1.0
H H2 2 0.0135 0.1859 0.7698 1.0
H H3 2 0.0338 0.6042 0.6330 1.0
H H4 2 0.1231 0.6936 0.2460 1.0
H H5 2 0.1301 0.2082 0.3645 1.0
H H6 2 0.1446 0.8925 0.4554 1.0
H H7 2 0.1703 0.4145 0.4914 1.0
H H8 2 0.1888 0.2511 0.2648 1.0
H H9 2 0.3098 0.9147 0.3778 1.0
H H10 2 0.3332 0.5697 0.9108 1.0
H H11 2 0.3372 0.8070 0.4290 1.0
H H12 2 0.3780 0.2626 0.0575 1.0
H H13 2 0.3853 0.2708 0.3784 1.0
H H14 2 0.3853 0.7693 0.8784 1.0
H H15 2 0.4014 0.6495 0.0540 1.0
H H16 2 0.4310 0.4360 0.7253 1.0
H H17 2 0.4839 0.8325 0.0123 1.0
H H18 1 0.0000 0.5000 0.0000 1.0
C C19 2 0.0438 0.7667 0.2878 1.0
C C20 2 0.0559 0.6756 0.9626 1.0
C C21 2 0.1459 0.3972 0.4024 1.0
C C22 2 0.1768 0.2831 0.6737 1.0
C C23 2 0.2957 0.5052 0.3810 1.0
C C24 2 0.3257 0.6533 0.9716 1.0
N N25 2 0.2196 0.2695 0.3472 1.0
N N26 2 0.2265 0.8536 0.3982 1.0
N N27 2 0.4679 0.7582 0.9490 1.0
O O28 2 0.0181 0.2310 0.0653 1.0
O O29 2 0.0873 0.4059 0.0157 1.0
O O30 2 0.2183 0.2273 0.5755 1.0
O O31 2 0.2980 0.6162 0.4480 1.0
O O32 2 0.3079 0.3868 0.7558 1.0
O O33 2 0.4041 0.4705 0.2938 1.0
F F34 2 0.1161 0.9676 0.6598 1.0
F F35 2 0.2530 0.0010 0.8744 1.0
F F36 2 0.3116 0.8076 0.7279 1.0
F F37 2 0.3414 0.0393 0.1499 1.0
F F38 2 0.4713 0.1259 0.7863 1.0
F F39 2 0.4743 0.0651 0.3627 1.0
]
|
[0.509,0.419,0.59,0.318,0.479,0.691,0.449,0.787,0.652,0.36,0.675,0.519,0.668,0.432,0.23,0.695,0.501,0.582,0.496,0.519,1.0,0.891,0.806,0.803,0.769,0.742,0.685,0.681,0.648,0.647,0.624,0.607,0.601,0.592,0.585,0.575,0.548,0.543,0.535,0.521]
|
COD
|
2205502
|
C10H10N6OS
|
data_[H80C80S8N48O8]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [12.1981]
_cell_length_b [10.1097]
_cell_length_c [19.9112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H10C10SN6O]
_chemical_formula_sum '[H80 C80 S8 N48 O8]'
_cell_volume [2455.4319]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0171 0.1467 0.1649 1.0
H H1 8 0.0400 0.2330 0.8745 1.0
H H2 8 0.0648 0.4920 0.9485 1.0
H H3 8 0.0704 0.0550 0.8080 1.0
H H4 8 0.0811 0.2220 0.5374 1.0
H H5 8 0.1330 0.1600 0.0756 1.0
H H6 8 0.1703 0.0380 0.4574 1.0
H H7 8 0.1835 0.3600 0.6961 1.0
H H8 8 0.1866 0.4590 0.8538 1.0
H H9 8 0.2340 0.3400 0.1587 1.0
C C10 8 0.0057 0.1540 0.8838 1.0
C C11 8 0.0223 0.0450 0.8444 1.0
C C12 8 0.0303 0.0703 0.1418 1.0
C C13 8 0.0672 0.1481 0.5630 1.0
C C14 8 0.1021 0.0782 0.0882 1.0
C C15 8 0.1209 0.0323 0.5498 1.0
C C16 8 0.1923 0.3486 0.3726 1.0
C C17 8 0.1966 0.4757 0.0007 1.0
C C18 8 0.2126 0.2979 0.7232 1.0
C C19 8 0.2248 0.3111 0.3030 1.0
S S20 8 0.1301 0.4664 0.0750 1.0
N N21 8 0.1365 0.4782 0.9439 1.0
N N22 8 0.1812 0.4795 0.3831 1.0
N N23 8 0.1954 0.0242 0.4945 1.0
N N24 8 0.2053 0.3879 0.2511 1.0
N N25 8 0.2254 0.3048 0.7890 1.0
N N26 8 0.2474 0.3152 0.2004 1.0
O O27 8 0.1786 0.2652 0.4159 1.0
]
|
[0.305,0.195,0.407,0.189,0.279,0.161,0.428,0.501,0.273,0.298,0.31,0.34,0.325,0.356,0.546,0.169,0.572,0.729,0.34,0.598,1.0,0.759,0.752,0.59,0.511,0.439,0.433,0.356,0.353,0.337,0.295,0.249,0.233,0.232,0.208,0.206,0.177,0.176,0.175,0.169]
|
COD
|
2103708
|
C6H11NO2
|
data_[H44C24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [9.8790]
_cell_length_b [8.4100]
_cell_length_c [8.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H11C6NO2]
_chemical_formula_sum '[H44 C24 N4 O8]'
_cell_volume [685.4297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0128 0.9653 0.4441 1.0
H H1 4 0.0194 0.4829 0.7325 1.0
H H2 4 0.0697 0.9125 0.7356 1.0
H H3 4 0.0829 0.6022 0.6060 1.0
H H4 4 0.1094 0.3291 0.3494 1.0
H H5 4 0.1095 0.7493 0.0338 1.0
H H6 4 0.1742 0.1680 0.5888 1.0
H H7 4 0.1826 0.5335 0.9089 1.0
H H8 4 0.2003 0.2137 0.7604 1.0
H H9 4 0.2204 0.8401 0.9320 1.0
H H10 4 0.2440 0.6331 0.2734 1.0
C C11 4 0.0295 0.8537 0.8261 1.0
C C12 4 0.0534 0.2870 0.2612 1.0
C C13 4 0.0542 0.5898 0.7178 1.0
C C14 4 0.1409 0.7728 0.9250 1.0
C C15 4 0.1443 0.2349 0.1256 1.0
C C16 4 0.1724 0.6214 0.8338 1.0
N N17 4 0.2286 0.2017 0.6626 1.0
O O18 4 0.0554 0.0445 0.4167 1.0
O O19 4 0.0996 0.2189 0.9847 1.0
]
|
[0.235,0.195,0.195,0.352,0.352,0.259,0.259,0.261,0.261,0.335,0.232,0.335,0.232,0.264,0.375,0.199,0.199,0.239,0.313,0.313,1.0,0.869,0.842,0.604,0.588,0.504,0.49,0.46,0.451,0.392,0.391,0.39,0.367,0.333,0.326,0.31,0.301,0.277,0.265,0.255]
|
COD
|
2224537
|
C10H22MnN4O16P4
|
data_[Mn1P4H22C10N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4408]
_cell_length_b [8.5660]
_cell_length_c [9.6800]
_cell_angle_alpha [105.3660]
_cell_angle_beta [110.8650]
_cell_angle_gamma [97.4610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnP4H22C10(NO4)4]
_chemical_formula_sum '[Mn1 P4 H22 C10 N4 O16]'
_cell_volume [538.4237]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
P P1 2 0.3495 0.2798 0.3340 1.0
P P2 2 0.3785 0.2755 0.0225 1.0
H H3 2 0.0150 0.6368 0.5257 1.0
H H4 2 0.0210 0.6860 0.9720 1.0
H H5 2 0.0898 0.2812 0.7125 1.0
H H6 2 0.1515 0.9721 0.3489 1.0
H H7 2 0.2320 0.7740 0.0180 1.0
H H8 2 0.2867 0.8232 0.8281 1.0
H H9 2 0.3160 0.5150 0.3690 1.0
H H10 2 0.3550 0.5110 0.0310 1.0
H H11 2 0.3840 0.4660 0.6530 1.0
H H12 2 0.4043 0.0541 0.6067 1.0
H H13 2 0.4711 0.9489 0.8354 1.0
C C14 2 0.0235 0.7758 0.3830 1.0
C C15 2 0.0808 0.7305 0.5120 1.0
C C16 2 0.2941 0.9593 0.5567 1.0
C C17 2 0.3735 0.8396 0.7731 1.0
C C18 2 0.4853 0.7023 0.7687 1.0
N N19 2 0.1564 0.9168 0.4144 1.0
N N20 2 0.2517 0.8457 0.6191 1.0
O O21 2 0.1140 0.7753 0.0097 1.0
O O22 2 0.1983 0.1153 0.2449 1.0
O O23 2 0.2208 0.1161 0.9439 1.0
O O24 2 0.2356 0.4203 0.3166 1.0
O O25 2 0.2772 0.4247 0.0239 1.0
O O26 2 0.3396 0.5448 0.6926 1.0
O O27 2 0.4708 0.7086 0.0465 1.0
O O28 2 0.4729 0.3069 0.5030 1.0
]
|
[0.416,0.35,0.441,0.406,0.36,0.166,0.776,0.314,0.191,0.318,0.754,0.637,0.505,0.318,0.71,0.137,0.269,0.521,0.232,0.659,1.0,0.849,0.79,0.664,0.552,0.525,0.511,0.502,0.493,0.466,0.45,0.45,0.442,0.412,0.408,0.403,0.403,0.398,0.366,0.36]
|
COD
|
2215464
|
C37H37N3O5
|
data_[H74C74N6O10]
loop_
_atom_type_symbol
_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 [12.0750]
_cell_length_b [10.9070]
_cell_length_c [12.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H37C37N3O5]
_chemical_formula_sum '[H74 C74 N6 O10]'
_cell_volume [1591.6128]
_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 0.0119 0.8555 0.5266 1.0
H H1 2 0.0291 0.8948 0.2856 1.0
H H2 2 0.0548 0.1953 0.1259 1.0
H H3 2 0.0571 0.6641 0.4965 1.0
H H4 2 0.0605 0.7551 0.1527 1.0
H H5 2 0.0771 0.0108 0.4350 1.0
H H6 2 0.0810 0.3153 0.2836 1.0
H H7 2 0.0834 0.6351 0.6696 1.0
H H8 2 0.1077 0.5297 0.8357 1.0
H H9 2 0.1218 0.2420 0.9248 1.0
H H10 2 0.1362 0.8622 0.5964 1.0
H H11 2 0.1603 0.8859 0.2899 1.0
H H12 2 0.1707 0.7333 0.9988 1.0
H H13 2 0.1866 0.5350 0.4320 1.0
H H14 2 0.1943 0.9593 0.0753 1.0
H H15 2 0.1970 0.1637 0.5902 1.0
H H16 2 0.2011 0.4594 0.1113 1.0
H H17 2 0.2019 0.9602 0.4603 1.0
H H18 2 0.2160 0.5376 0.2195 1.0
H H19 2 0.2298 0.3022 0.6086 1.0
H H20 2 0.2527 0.3137 0.4035 1.0
H H21 2 0.2667 0.0504 0.0202 1.0
H H22 2 0.2769 0.4454 0.9128 1.0
H H23 2 0.3046 0.8425 0.9255 1.0
H H24 2 0.3055 0.2007 0.6763 1.0
H H25 2 0.3289 0.8340 0.6715 1.0
H H26 2 0.3523 0.7048 0.3731 1.0
H H27 2 0.3705 0.0798 0.2097 1.0
H H28 2 0.3951 0.1958 0.3664 1.0
H H29 2 0.4072 0.5718 0.6621 1.0
H H30 2 0.4132 0.5337 0.1817 1.0
H H31 2 0.4299 0.4685 0.8267 1.0
H H32 2 0.4522 0.1470 0.8841 1.0
H H33 2 0.4568 0.4876 0.4969 1.0
H H34 2 0.4570 0.9867 0.6554 1.0
H H35 2 0.4884 0.8525 0.3616 1.0
H H36 2 0.4931 0.7932 0.9839 1.0
C C37 2 0.0000 0.0168 0.9626 1.0
C C38 2 0.0303 0.6750 0.1682 1.0
C C39 2 0.0558 0.6489 0.2923 1.0
C C40 2 0.0911 0.8475 0.5232 1.0
C C41 2 0.0978 0.1659 0.8848 1.0
C C42 2 0.1008 0.8700 0.3306 1.0
C C43 2 0.1154 0.7207 0.4816 1.0
C C44 2 0.1229 0.9373 0.4395 1.0
C C45 2 0.1246 0.1958 0.1739 1.0
C C46 2 0.1398 0.2672 0.2687 1.0
C C47 2 0.1531 0.6007 0.6997 1.0
C C48 2 0.1683 0.5377 0.8000 1.0
C C49 2 0.1737 0.1415 0.8020 1.0
C C50 2 0.1946 0.5416 0.1395 1.0
C C51 2 0.1988 0.0433 0.0507 1.0
C C52 2 0.2106 0.1261 0.1498 1.0
C C53 2 0.2295 0.2239 0.6440 1.0
C C54 2 0.2328 0.6636 0.5283 1.0
C C55 2 0.2416 0.2661 0.3396 1.0
C C56 2 0.2425 0.6118 0.6452 1.0
C C57 2 0.2469 0.7147 0.0215 1.0
C C58 2 0.2689 0.4881 0.8464 1.0
C C59 2 0.2781 0.6236 0.0971 1.0
C C60 2 0.3110 0.1273 0.2236 1.0
C C61 2 0.3256 0.7552 0.5229 1.0
C C62 2 0.3259 0.1967 0.3174 1.0
C C63 2 0.3266 0.7808 0.9774 1.0
C C64 2 0.3455 0.5627 0.6962 1.0
C C65 2 0.3595 0.8387 0.6081 1.0
C C66 2 0.3598 0.5011 0.7949 1.0
C C67 2 0.3740 0.7603 0.4306 1.0
C C68 2 0.3910 0.5966 0.1312 1.0
C C69 2 0.4378 0.9283 0.5999 1.0
C C70 2 0.4386 0.7515 0.0132 1.0
C C71 2 0.4557 0.8490 0.4238 1.0
C C72 2 0.4715 0.6629 0.0905 1.0
C C73 2 0.4875 0.9301 0.5076 1.0
N N74 2 0.0782 0.5786 0.1106 1.0
N N75 2 0.0987 0.7391 0.3610 1.0
N N76 2 0.1020 0.0674 0.9633 1.0
O O77 2 0.0183 0.4307 0.9796 1.0
O O78 2 0.0392 0.5448 0.3242 1.0
O O79 2 0.1634 0.2314 0.7294 1.0
O O80 2 0.2363 0.0563 0.8055 1.0
O O81 2 0.2496 0.5616 0.4606 1.0
]
|
[0.166,0.217,0.221,0.199,0.337,0.219,0.217,0.373,0.301,0.293,0.271,0.374,0.244,0.285,0.284,0.261,0.627,0.339,0.256,0.401,1.0,0.797,0.587,0.492,0.344,0.331,0.33,0.324,0.293,0.279,0.279,0.279,0.27,0.257,0.256,0.239,0.236,0.234,0.229,0.227]
|
COD
|
2211389
|
C16H13NO3
|
data_[H52C64N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1225]
_cell_length_b [15.8036]
_cell_length_c [8.2249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16NO3]
_chemical_formula_sum '[H52 C64 N4 O12]'
_cell_volume [1297.4727]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.6380 0.2200 1.0
H H1 4 0.0694 0.0918 0.7806 1.0
H H2 4 0.0795 0.1473 0.1150 1.0
H H3 4 0.0895 0.5006 0.8729 1.0
H H4 4 0.1296 0.7093 0.4605 1.0
H H5 4 0.1670 0.1414 0.3130 1.0
H H6 4 0.2597 0.0252 0.6115 1.0
H H7 4 0.2867 0.1691 0.9797 1.0
H H8 4 0.2868 0.7015 0.1034 1.0
H H9 4 0.3021 0.6088 0.7218 1.0
H H10 4 0.3077 0.2032 0.7064 1.0
H H11 4 0.3780 0.5175 0.0297 1.0
H H12 4 0.4867 0.6734 0.8970 1.0
C C13 4 0.0050 0.6139 0.8009 1.0
C C14 4 0.0150 0.7006 0.8265 1.0
C C15 4 0.0803 0.1624 0.2406 1.0
C C16 4 0.0983 0.5605 0.8888 1.0
C C17 4 0.1199 0.7333 0.9387 1.0
C C18 4 0.2044 0.5919 0.0034 1.0
C C19 4 0.2136 0.6785 0.0257 1.0
C C20 4 0.3046 0.5640 0.3897 1.0
C C21 4 0.3055 0.5302 0.0920 1.0
C C22 4 0.3726 0.1571 0.9374 1.0
C C23 4 0.3861 0.1767 0.7755 1.0
C C24 4 0.3877 0.6222 0.6839 1.0
C C25 4 0.4015 0.6030 0.5240 1.0
C C26 4 0.4807 0.1203 0.0360 1.0
C C27 4 0.4959 0.6596 0.7838 1.0
C C28 4 0.5000 0.0935 0.2120 1.0
N N29 4 0.3707 0.5605 0.2529 1.0
O O30 4 0.0852 0.2478 0.7629 1.0
O O31 4 0.1918 0.5396 0.3905 1.0
O O32 4 0.4229 0.0981 0.3099 1.0
]
|
[0.274,0.443,0.19,0.439,0.405,0.341,0.389,0.4,0.156,0.277,0.541,0.347,0.541,0.243,0.508,0.887,0.947,0.555,0.249,0.274,1.0,0.659,0.484,0.47,0.385,0.345,0.324,0.307,0.297,0.296,0.279,0.258,0.249,0.195,0.191,0.187,0.177,0.169,0.169,0.157]
|
COD
|
2204864
|
C12H15N3O3
|
data_[H60C48N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8829]
_cell_length_b [23.5890]
_cell_length_c [9.8354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C4NO]
_chemical_formula_sum '[H60 C48 N12 O12]'
_cell_volume [1250.0929]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.6703 0.6402 1.0
H H1 4 0.0036 0.5078 0.8455 1.0
H H2 4 0.0076 0.2365 0.8507 1.0
H H3 4 0.1052 0.1265 0.1020 1.0
H H4 4 0.1571 0.0902 0.5924 1.0
H H5 4 0.1994 0.2050 0.0272 1.0
H H6 4 0.2009 0.1559 0.6100 1.0
H H7 4 0.2468 0.5870 0.9284 1.0
H H8 4 0.2813 0.0550 0.1209 1.0
H H9 4 0.3428 0.2452 0.3185 1.0
H H10 4 0.3590 0.6330 0.2630 1.0
H H11 4 0.3613 0.1171 0.7748 1.0
H H12 4 0.4611 0.7395 0.4842 1.0
H H13 4 0.4761 0.0251 0.7994 1.0
H H14 4 0.4923 0.1970 0.4563 1.0
C C15 4 0.0313 0.2051 0.9215 1.0
C C16 4 0.0543 0.5812 0.3292 1.0
C C17 4 0.1084 0.5110 0.8164 1.0
C C18 4 0.1152 0.0324 0.2238 1.0
C C19 4 0.1432 0.7103 0.5362 1.0
C C20 4 0.2530 0.5586 0.8657 1.0
C C21 4 0.2733 0.0263 0.1822 1.0
C C22 4 0.2798 0.1196 0.6527 1.0
C C23 4 0.3032 0.7390 0.0952 1.0
C C24 4 0.4086 0.5641 0.8218 1.0
C C25 4 0.4196 0.5216 0.7300 1.0
C C26 4 0.4999 0.7351 0.0743 1.0
N N27 4 0.0162 0.6266 0.3941 1.0
N N28 4 0.1706 0.6731 0.4540 1.0
N N29 4 0.2549 0.7006 0.1625 1.0
O O30 4 0.2233 0.5795 0.3191 1.0
O O31 4 0.4091 0.6532 0.2190 1.0
O O32 4 0.4576 0.1130 0.6245 1.0
]
|
[0.398,0.41,0.27,0.187,0.538,0.841,0.866,0.202,0.083,0.31,0.307,0.594,0.561,0.515,0.692,0.149,0.855,0.696,0.634,0.694,1.0,0.729,0.446,0.25,0.232,0.225,0.173,0.173,0.17,0.167,0.161,0.144,0.137,0.132,0.128,0.126,0.122,0.095,0.09,0.081]
|
COD
|
2235191
|
C17H23NO4S
|
data_[H92C68S4N4O16]
loop_
_atom_type_symbol
_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 [14.4890]
_cell_length_b [8.2989]
_cell_length_c [17.0207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C17SNO4]
_chemical_formula_sum '[H92 C68 S4 N4 O16]'
_cell_volume [1830.6170]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0080 0.6872 0.9164 1.0
H H1 4 0.0177 0.7202 0.7119 1.0
H H2 4 0.0230 0.1742 0.5066 1.0
H H3 4 0.0646 0.0796 0.0673 1.0
H H4 4 0.0872 0.5237 0.2581 1.0
H H5 4 0.0922 0.0936 0.5975 1.0
H H6 4 0.1080 0.0032 0.2844 1.0
H H7 4 0.1293 0.1566 0.1604 1.0
H H8 4 0.1818 0.7212 0.1029 1.0
H H9 4 0.2647 0.6906 0.6859 1.0
H H10 4 0.2671 0.5213 0.9009 1.0
H H11 4 0.2713 0.6825 0.5965 1.0
H H12 4 0.2981 0.5372 0.1944 1.0
H H13 4 0.3040 0.5447 0.1047 1.0
H H14 4 0.3405 0.7276 0.4446 1.0
H H15 4 0.3725 0.1710 0.1780 1.0
H H16 4 0.4289 0.5038 0.8323 1.0
H H17 4 0.4330 0.7452 0.6030 1.0
H H18 4 0.4363 0.1014 0.0493 1.0
H H19 4 0.4384 0.5969 0.3187 1.0
H H20 4 0.4544 0.0909 0.4193 1.0
H H21 4 0.4615 0.2403 0.8119 1.0
H H22 4 0.4618 0.0201 0.5874 1.0
C C23 4 0.0489 0.1842 0.5691 1.0
C C24 4 0.0823 0.7316 0.7595 1.0
C C25 4 0.1071 0.1711 0.0980 1.0
C C26 4 0.1239 0.6151 0.2869 1.0
C C27 4 0.1365 0.5986 0.8026 1.0
C C28 4 0.1878 0.1342 0.0011 1.0
C C29 4 0.2193 0.6012 0.3566 1.0
C C30 4 0.2312 0.6130 0.8716 1.0
C C31 4 0.2532 0.7491 0.6336 1.0
C C32 4 0.2746 0.7373 0.3986 1.0
C C33 4 0.2865 0.1228 0.9965 1.0
C C34 4 0.3174 0.6048 0.1576 1.0
C C35 4 0.3840 0.1212 0.0655 1.0
C C36 4 0.4182 0.1439 0.1554 1.0
C C37 4 0.4786 0.6250 0.2908 1.0
C C38 4 0.4804 0.6914 0.1525 1.0
C C39 4 0.4819 0.0521 0.3809 1.0
S S40 4 0.2767 0.0904 0.8916 1.0
N N41 4 0.4285 0.6412 0.2048 1.0
O O42 4 0.1052 0.1001 0.9415 1.0
O O43 4 0.1990 0.1802 0.0802 1.0
O O44 4 0.2096 0.2075 0.8313 1.0
O O45 4 0.3804 0.0770 0.9011 1.0
]
|
[0.271,0.191,0.259,0.365,0.484,0.264,0.117,0.556,0.463,0.3,0.228,0.411,0.354,0.766,0.401,0.336,0.379,0.752,0.303,0.271,1.0,0.886,0.578,0.563,0.535,0.517,0.328,0.326,0.291,0.287,0.28,0.275,0.273,0.257,0.251,0.238,0.233,0.232,0.23,0.226]
|
COD
|
2232029
|
C8H6O4
|
data_[H48C64O32]
loop_
_atom_type_symbol
_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 [6.4916]
_cell_length_b [12.8242]
_cell_length_c [16.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3(C2O)2]
_chemical_formula_sum '[H48 C64 O32]'
_cell_volume [1382.9931]
_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 0.0048 0.2056 0.7286 1.0
H H1 4 0.0324 0.0811 0.7305 1.0
H H2 4 0.0591 0.6072 0.9966 1.0
H H3 4 0.1983 0.5920 0.1962 1.0
H H4 4 0.2052 0.1268 0.1309 1.0
H H5 4 0.2203 0.1389 0.4193 1.0
H H6 4 0.2710 0.1459 0.9927 1.0
H H7 4 0.2849 0.1174 0.2804 1.0
H H8 4 0.3094 0.5985 0.3916 1.0
H H9 4 0.4474 0.6059 0.5915 1.0
H H10 4 0.4611 0.1056 0.6887 1.0
H H11 4 0.4923 0.2277 0.6724 1.0
C C12 4 0.0031 0.1428 0.7630 1.0
C C13 4 0.0179 0.6255 0.4665 1.0
C C14 4 0.0500 0.1406 0.8981 1.0
C C15 4 0.0596 0.1209 0.1174 1.0
C C16 4 0.1269 0.1387 0.9765 1.0
C C17 4 0.1604 0.6288 0.6258 1.0
C C18 4 0.2024 0.6141 0.0146 1.0
C C19 4 0.2306 0.6144 0.4917 1.0
C C20 4 0.2786 0.6096 0.0961 1.0
C C21 4 0.3046 0.6148 0.5735 1.0
C C22 4 0.3487 0.6294 0.9622 1.0
C C23 4 0.3647 0.1332 0.4355 1.0
C C24 4 0.4304 0.1118 0.2942 1.0
C C25 4 0.4423 0.1389 0.5139 1.0
C C26 4 0.4907 0.6181 0.1215 1.0
C C27 4 0.4907 0.1575 0.6477 1.0
O O28 4 0.0485 0.6098 0.3266 1.0
O O29 4 0.1369 0.5969 0.1495 1.0
O O30 4 0.1564 0.1520 0.8310 1.0
O O31 4 0.1955 0.6321 0.7079 1.0
O O32 4 0.3117 0.6358 0.8803 1.0
O O33 4 0.3356 0.1527 0.5806 1.0
O O34 4 0.3710 0.6020 0.4384 1.0
O O35 4 0.4600 0.5996 0.2606 1.0
]
|
[0.309,0.638,0.564,0.493,0.356,0.28,0.277,0.287,0.654,0.186,0.342,0.315,0.496,0.407,0.577,0.502,0.175,0.27,0.511,0.552,1.0,0.128,0.127,0.104,0.104,0.079,0.07,0.063,0.06,0.057,0.056,0.053,0.049,0.048,0.044,0.04,0.039,0.037,0.037,0.033]
|
COD
|
1543980
|
C18H22N4O2
|
data_[H88C72N16O8]
loop_
_atom_type_symbol
_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 [11.9289]
_cell_length_b [13.2908]
_cell_length_c [11.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C9N2O]
_chemical_formula_sum '[H88 C72 N16 O8]'
_cell_volume [1696.4311]
_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 0.0141 0.1080 0.8540 1.0
H H1 8 0.0393 0.4149 0.9652 1.0
H H2 8 0.0430 0.0652 0.1038 1.0
H H3 8 0.0464 0.2492 0.5667 1.0
H H4 8 0.0713 0.2462 0.0529 1.0
H H5 8 0.0839 0.0756 0.5027 1.0
H H6 8 0.1229 0.2805 0.4154 1.0
H H7 8 0.1378 0.1071 0.9668 1.0
H H8 8 0.1975 0.4206 0.7621 1.0
H H9 8 0.2225 0.2777 0.2795 1.0
H H10 8 0.2406 0.0699 0.8006 1.0
C C11 8 0.0011 0.0554 0.4848 1.0
C C12 8 0.0388 0.2333 0.9637 1.0
C C13 8 0.0528 0.1226 0.9424 1.0
C C14 8 0.0993 0.3028 0.9019 1.0
C C15 8 0.1242 0.4873 0.8768 1.0
C C16 8 0.1383 0.3414 0.3844 1.0
C C17 8 0.1832 0.4822 0.7926 1.0
C C18 8 0.1979 0.3384 0.3026 1.0
C C19 8 0.2199 0.4290 0.2557 1.0
N N20 8 0.0819 0.4026 0.9205 1.0
N N21 8 0.1006 0.4259 0.4231 1.0
O O22 8 0.1582 0.2732 0.8414 1.0
]
|
[0.336,0.699,0.389,0.237,0.727,0.67,0.645,0.343,0.722,0.664,0.489,0.73,0.463,0.472,0.471,0.662,0.403,0.3,0.363,0.818,1.0,0.195,0.15,0.129,0.054,0.038,0.038,0.032,0.028,0.028,0.028,0.026,0.024,0.024,0.023,0.022,0.021,0.02,0.02,0.02]
|
COD
|
2233519
|
C32H51N3O3
|
data_[H204C128N12O12]
loop_
_atom_type_symbol
_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 [17.1691]
_cell_length_b [9.6694]
_cell_length_c [19.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H51C32(NO)3]
_chemical_formula_sum '[H204 C128 N12 O12]'
_cell_volume [3002.0451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0117 0.4500 0.5716 1.0
H H1 2 0.0143 0.2523 0.2634 1.0
H H2 2 0.0144 0.2487 0.6356 1.0
H H3 2 0.0208 0.0364 0.3742 1.0
H H4 2 0.0234 0.1281 0.1663 1.0
H H5 2 0.0236 0.5983 0.2735 1.0
H H6 2 0.0241 0.3937 0.2274 1.0
H H7 2 0.0301 0.8700 0.5324 1.0
H H8 2 0.0366 0.8438 0.0139 1.0
H H9 2 0.0468 0.5082 0.9307 1.0
H H10 2 0.0470 0.6995 0.0533 1.0
H H11 2 0.0485 0.2879 0.8427 1.0
H H12 2 0.0591 0.2940 0.3703 1.0
H H13 2 0.0624 0.1076 0.0430 1.0
H H14 2 0.0639 0.8686 0.8980 1.0
H H15 2 0.0639 0.8809 0.2734 1.0
H H16 2 0.0687 0.6632 0.2222 1.0
H H17 2 0.0699 0.4445 0.7499 1.0
H H18 2 0.0733 0.1318 0.8427 1.0
H H19 2 0.0803 0.3675 0.1133 1.0
H H20 2 0.0935 0.2425 0.0151 1.0
H H21 2 0.0973 0.0906 0.7023 1.0
H H22 2 0.1066 0.6496 0.4255 1.0
H H23 2 0.1090 0.5049 0.0116 1.0
H H24 2 0.1325 0.6542 0.8366 1.0
H H25 2 0.1384 0.8150 0.8245 1.0
H H26 2 0.1418 0.5173 0.9445 1.0
H H27 2 0.1480 0.5648 0.3774 1.0
H H28 2 0.1494 0.5214 0.6859 1.0
H H29 2 0.1530 0.0600 0.2218 1.0
H H30 2 0.1606 0.0243 0.1444 1.0
H H31 2 0.1624 0.9882 0.3717 1.0
H H32 2 0.1659 0.3712 0.6614 1.0
H H33 2 0.1682 0.6244 0.1223 1.0
H H34 2 0.1684 0.0561 0.7760 1.0
H H35 2 0.1777 0.8607 0.0073 1.0
H H36 2 0.1794 0.3945 0.8566 1.0
H H37 2 0.1852 0.4201 0.2199 1.0
H H38 2 0.1853 0.1540 0.7172 1.0
H H39 2 0.1906 0.7804 0.1405 1.0
H H40 2 0.1981 0.0776 0.8991 1.0
H H41 2 0.1995 0.8260 0.2771 1.0
H H42 2 0.2002 0.6664 0.2910 1.0
H H43 2 0.2029 0.6463 0.4469 1.0
H H44 2 0.2036 0.1965 0.9562 1.0
H H45 2 0.2191 0.3642 0.1050 1.0
H H46 2 0.2222 0.8066 0.7117 1.0
H H47 2 0.2235 0.2087 0.0837 1.0
H H48 2 0.2317 0.9118 0.6527 1.0
H H49 2 0.2399 0.0581 0.2114 1.0
H H50 2 0.2449 0.6024 0.0541 0.175
H H51 2 0.2468 0.8329 0.9279 1.0
H H52 2 0.2479 0.6704 0.9339 1.0
H H53 2 0.2512 0.4989 0.7941 1.0
H H54 2 0.2514 0.3954 0.5114 1.0
H H55 2 0.2553 0.6650 0.1770 1.0
H H56 2 0.2595 0.6064 0.0566 0.825
H H57 2 0.2600 0.2593 0.4697 1.0
H H58 2 0.2753 0.0016 0.4810 1.0
H H59 2 0.2759 0.3594 0.7643 1.0
H H60 2 0.2759 0.8397 0.4896 1.0
H H61 2 0.2789 0.0976 0.9667 1.0
H H62 2 0.2953 0.3794 0.3276 1.0
H H63 2 0.2957 0.1868 0.8578 1.0
H H64 2 0.2982 0.2237 0.3051 1.0
H H65 2 0.3014 0.9769 0.3671 1.0
H H66 2 0.3019 0.3987 0.9614 1.0
H H67 2 0.3094 0.9006 0.1456 0.175
H H68 2 0.3104 0.9355 0.0659 0.175
H H69 2 0.3136 0.6896 0.3999 1.0
H H70 2 0.3152 0.8788 0.1113 0.825
H H71 2 0.3313 0.4534 0.2260 1.0
H H72 2 0.3360 0.7555 0.3338 1.0
H H73 2 0.3400 0.1726 0.1873 1.0
H H74 2 0.3423 0.8106 0.0486 0.825
H H75 2 0.3461 0.7083 0.0493 0.175
H H76 2 0.3499 0.4030 0.9048 1.0
H H77 2 0.3538 0.6716 0.1313 0.175
H H78 2 0.3574 0.3000 0.1437 1.0
H H79 2 0.3611 0.7298 0.8713 0.37
H H80 2 0.3704 0.9090 0.8071 0.63
H H81 2 0.3718 0.9566 0.8858 0.63
H H82 2 0.3754 0.6834 0.8663 0.63
H H83 2 0.3800 0.9034 0.2529 0.825
H H84 2 0.3828 0.7007 0.1933 0.825
H H85 2 0.3861 0.8195 0.9435 0.37
H H86 2 0.3865 0.2164 0.0249 1.0
H H87 2 0.3950 0.9070 0.7908 0.37
H H88 2 0.3983 0.9500 0.2685 0.175
H H89 2 0.4041 0.3285 0.7193 0.175
H H90 2 0.4050 0.7272 0.9498 0.63
H H91 2 0.4058 0.4518 0.7195 0.825
H H92 2 0.4104 0.6338 0.1307 0.825
H H93 2 0.4109 0.9845 0.6233 1.0
H H94 2 0.4139 0.0158 0.8550 0.37
H H95 2 0.4162 0.4650 0.7658 0.175
H H96 2 0.4163 0.5149 0.7975 0.825
H H97 2 0.4175 0.3215 0.8042 0.175
H H98 2 0.4218 0.8496 0.6710 1.0
H H99 2 0.4293 0.6769 0.9429 0.37
H H100 2 0.4321 0.4517 0.0561 1.0
H H101 2 0.4325 0.0237 0.8496 0.63
H H102 2 0.4335 0.0194 0.1453 0.175
H H103 2 0.4345 0.2203 0.9680 1.0
H H104 2 0.4386 0.0211 0.2966 0.825
H H105 2 0.4389 0.0063 0.1727 0.825
H H106 2 0.4414 0.8480 0.5965 1.0
H H107 2 0.4441 0.5996 0.7400 0.825
H H108 2 0.4466 0.5587 0.5416 1.0
H H109 2 0.4539 0.5919 0.4639 1.0
H H110 2 0.4554 0.4380 0.4901 1.0
H H111 2 0.4566 0.7658 0.2228 0.175
H H112 2 0.4568 0.8890 0.1080 0.175
H H113 2 0.4582 0.6246 0.9208 0.63
H H114 2 0.4632 0.0545 0.2576 0.175
H H115 2 0.4669 0.8663 0.3089 0.825
H H116 2 0.4791 0.2511 0.7890 0.825
H H117 2 0.4812 0.9801 0.8189 0.37
H H118 2 0.4903 0.9430 0.3204 0.175
H H119 2 0.4915 0.4294 0.0102 1.0
H H120 2 0.4958 0.7573 0.8683 0.37
H H121 2 0.4962 0.7974 0.8548 0.63
H H122 2 0.4965 0.8215 0.1333 0.825
C C123 2 0.0045 0.3327 0.6601 1.0
C C124 2 0.0217 0.2285 0.1589 1.0
C C125 2 0.0242 0.9475 0.3985 1.0
C C126 2 0.0286 0.6814 0.2469 1.0
C C127 2 0.0326 0.7448 0.0056 1.0
C C128 2 0.0438 0.2990 0.2348 1.0
C C129 2 0.0550 0.2126 0.8116 1.0
C C130 2 0.0568 0.2075 0.0402 1.0
C C131 2 0.0605 0.7990 0.3024 1.0
C C132 2 0.0653 0.7688 0.8897 1.0
C C133 2 0.0831 0.2667 0.1188 1.0
C C134 2 0.0844 0.3707 0.7213 1.0
C C135 2 0.0940 0.7013 0.9670 1.0
C C136 2 0.0983 0.5431 0.9631 1.0
C C137 2 0.1117 0.9215 0.4472 1.0
C C138 2 0.1138 0.8330 0.6250 1.0
C C139 2 0.1209 0.2520 0.7770 1.0
C C140 2 0.1341 0.3009 0.2795 1.0
C C141 2 0.1369 0.7442 0.8599 1.0
C C142 2 0.1402 0.2953 0.4657 1.0
C C143 2 0.1453 0.1264 0.7396 1.0
C C144 2 0.1485 0.7754 0.3579 1.0
C C145 2 0.1518 0.6469 0.4065 1.0
C C146 2 0.1575 0.4252 0.7010 1.0
C C147 2 0.1723 0.9097 0.4059 1.0
C C148 2 0.1732 0.2330 0.1672 1.0
C C149 2 0.1825 0.0795 0.1881 1.0
C C150 2 0.1830 0.7622 0.9977 1.0
C C151 2 0.1942 0.3246 0.2377 1.0
C C152 2 0.1987 0.3260 0.8283 1.0
C C153 2 0.2077 0.8238 0.6591 1.0
C C154 2 0.2100 0.7558 0.3153 1.0
C C155 2 0.2117 0.6917 0.1331 1.0
C C156 2 0.2141 0.7522 0.9301 1.0
C C157 2 0.2311 0.4089 0.7736 1.0
C C158 2 0.2324 0.2717 0.1250 1.0
C C159 2 0.2335 0.3000 0.5025 1.0
C C160 2 0.2339 0.1444 0.9310 1.0
C C161 2 0.2430 0.7139 0.6256 1.0
C C162 2 0.2453 0.7000 0.0680 1.0
C C163 2 0.2584 0.2241 0.5728 1.0
C C164 2 0.2634 0.9150 0.4541 1.0
C C165 2 0.2675 0.2424 0.8850 1.0
C C166 2 0.2851 0.3168 0.2859 1.0
C C167 2 0.3007 0.7643 0.3641 1.0
C C168 2 0.3156 0.9021 0.4037 1.0
C C169 2 0.3241 0.2673 0.1726 1.0
C C170 2 0.3244 0.7280 0.0891 0.175
C C171 2 0.3267 0.7912 0.0919 0.825
C C172 2 0.3303 0.3419 0.9356 1.0
C C173 2 0.3364 0.8800 0.1096 0.175
C C174 2 0.3400 0.3559 0.2405 1.0
C C175 2 0.3991 0.7212 0.1505 0.825
C C176 2 0.4050 0.9398 0.8549 0.63
C C177 2 0.4052 0.2767 0.9932 1.0
C C178 2 0.4060 0.7570 0.9142 0.37
C C179 2 0.4227 0.7039 0.9086 0.63
C C180 2 0.4293 0.9195 0.1422 0.175
C C181 2 0.4321 0.3700 0.7665 0.175
C C182 2 0.4360 0.0379 0.4602 1.0
C C183 2 0.4363 0.9328 0.2731 0.825
C C184 2 0.4369 0.9435 0.8334 0.37
C C185 2 0.4401 0.5087 0.7587 0.825
C C186 2 0.4434 0.9025 0.6390 1.0
C C187 2 0.4547 0.9610 0.2710 0.175
C C188 2 0.4642 0.3828 0.0406 1.0
C C189 2 0.4690 0.4421 0.3201 1.0
C C190 2 0.4700 0.8271 0.8907 1.0
C C191 2 0.4716 0.5310 0.5058 1.0
C C192 2 0.4738 0.9447 0.2109 0.825
C C193 2 0.4744 0.8600 0.2173 0.175
C C194 2 0.4787 0.8059 0.1757 0.825
N N195 2 0.0837 0.8767 0.5546 1.0
N N196 2 0.1111 0.2881 0.3911 1.0
N N197 2 0.1393 0.8916 0.5163 1.0
N N198 2 0.1652 0.2956 0.3505 1.0
N N199 2 0.2708 0.6266 0.6008 1.0
N N200 2 0.2794 0.1629 0.6269 1.0
O O201 2 0.0694 0.8041 0.6616 1.0
O O202 2 0.0930 0.2992 0.5019 1.0
O O203 2 0.3960 0.1422 0.4467 1.0
O O204 2 0.4034 0.9093 0.4459 1.0
O O205 2 0.4262 0.3338 0.2841 1.0
O O206 2 0.4393 0.5550 0.3212 1.0
]
|
[0.121,0.281,0.756,0.158,0.364,0.266,0.18,0.218,0.148,0.307,0.301,0.668,0.174,0.231,0.396,0.207,0.575,0.923,0.39,0.645,1.0,0.313,0.272,0.238,0.23,0.205,0.193,0.181,0.158,0.143,0.135,0.128,0.126,0.121,0.115,0.115,0.113,0.111,0.093,0.088]
|
COD
|
2215928
|
C6H6N10O3Zn2
|
data_[Zn8H24C24N40O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6001]
_cell_length_b [9.9758]
_cell_length_c [17.5108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2H6C6N10O3]
_chemical_formula_sum '[Zn8 H24 C24 N40 O12]'
_cell_volume [1327.6177]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0102 0.7500 0.2630 1.0
Zn Zn1 4 0.1502 0.7500 0.9193 1.0
H H2 8 0.0372 0.0408 0.1816 1.0
H H3 8 0.0379 0.0317 0.3723 1.0
H H4 4 0.0262 0.2500 0.5429 1.0
H H5 4 0.0353 0.2500 0.9223 1.0
C C6 8 0.0824 0.5141 0.8225 1.0
C C7 8 0.1495 0.0094 0.3514 1.0
C C8 4 0.0883 0.7500 0.0859 1.0
C C9 4 0.1381 0.2500 0.5671 1.0
N N10 8 0.1461 0.0949 0.7904 1.0
N N11 8 0.1783 0.5981 0.3093 1.0
N N12 8 0.2043 0.5840 0.8617 1.0
N N13 4 0.1603 0.2500 0.6420 1.0
N N14 4 0.1611 0.7500 0.1543 1.0
N N15 4 0.2073 0.7500 0.0289 1.0
N N16 8 0.2332 0.2091 0.0694 0.4
N N17 4 0.2343 0.2500 0.1055 0.2
O O18 8 0.1100 0.2148 0.0936 0.4
O O19 8 0.1909 0.1066 0.0355 0.4
O O20 4 0.1108 0.7500 0.5824 1.0
O O21 4 0.1115 0.2500 0.0567 0.2
O O22 4 0.1994 0.2500 0.1737 0.2
]
|
[0.4,0.396,0.613,0.195,0.197,0.607,0.848,0.533,0.535,0.529,0.838,0.751,0.716,0.741,0.746,0.832,0.725,0.34,0.584,0.348,1.0,0.972,0.898,0.884,0.824,0.778,0.427,0.367,0.361,0.319,0.284,0.277,0.271,0.253,0.245,0.244,0.233,0.232,0.231,0.211]
|
COD
|
2203505
|
C24H30NiO6S2
|
data_[Ni2H60C48S4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0850]
_cell_length_b [13.4530]
_cell_length_c [7.3772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH30C24(SO3)2]
_chemical_formula_sum '[Ni2 H60 C48 S4 O12]'
_cell_volume [1198.6318]
_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 0.5000 0.0000 0.5000 1.0
H H1 4 0.0495 0.2368 0.8787 1.0
H H2 4 0.0577 0.0319 0.2812 1.0
H H3 4 0.0765 0.0677 0.8546 1.0
H H4 4 0.1125 0.6928 0.2337 1.0
H H5 4 0.1687 0.1019 0.4732 1.0
H H6 4 0.2134 0.2457 0.6515 1.0
H H7 4 0.2457 0.5485 0.4877 1.0
H H8 4 0.2474 0.7080 0.8671 1.0
H H9 4 0.2841 0.2099 0.9967 1.0
H H10 4 0.2850 0.0296 0.8460 1.0
H H11 4 0.3374 0.2249 0.1916 1.0
H H12 4 0.3529 0.0143 0.0288 1.0
H H13 4 0.3725 0.6967 0.5952 1.0
H H14 4 0.4781 0.6290 0.6071 1.0
H H15 4 0.4804 0.7295 0.4999 1.0
C C16 4 0.0051 0.6971 0.6761 1.0
C C17 4 0.0109 0.0959 0.8094 1.0
C C18 4 0.0695 0.5362 0.7716 1.0
C C19 4 0.1014 0.7390 0.7425 1.0
C C20 4 0.1677 0.5774 0.8386 1.0
C C21 4 0.1819 0.6792 0.8227 1.0
C C22 4 0.2415 0.0794 0.4801 1.0
C C23 4 0.2613 0.5168 0.9186 1.0
C C24 4 0.2859 0.2484 0.6024 1.0
C C25 4 0.3090 0.5183 0.4354 1.0
C C26 4 0.3216 0.1449 0.5510 1.0
C C27 4 0.4354 0.6738 0.5312 1.0
S S28 4 0.3897 0.6113 0.3314 1.0
O O29 4 0.3544 0.5599 0.9238 1.0
O O30 4 0.4229 0.1254 0.5752 1.0
O O31 4 0.4909 0.5584 0.2643 1.0
]
|
[0.278,0.501,0.227,0.597,0.287,0.66,0.313,0.632,0.48,0.319,0.446,0.272,0.571,0.539,0.488,0.418,0.645,0.44,0.604,0.753,1.0,0.47,0.415,0.396,0.337,0.312,0.278,0.27,0.254,0.235,0.227,0.219,0.207,0.207,0.206,0.2,0.196,0.193,0.183,0.181]
|
COD
|
2209157
|
C27H16MnN4O4
|
data_[Mn8H128C216N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.3900]
_cell_length_b [15.9350]
_cell_length_c [18.8390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH16C27(NO)4]
_chemical_formula_sum '[Mn8 H128 C216 N32 O32]'
_cell_volume [4359.6795]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0834 0.3687 0.1855 1.0
H H1 8 0.0240 0.0735 0.9089 1.0
H H2 8 0.0248 0.2057 0.9188 1.0
H H3 8 0.0258 0.3499 0.9271 1.0
H H4 8 0.0617 0.4285 0.6741 1.0
H H5 8 0.0674 0.3060 0.4691 1.0
H H6 8 0.0881 0.0564 0.4795 1.0
H H7 8 0.0893 0.4925 0.4611 1.0
H H8 8 0.1335 0.1859 0.5326 1.0
H H9 8 0.1348 0.1099 0.0375 1.0
H H10 8 0.1515 0.3631 0.7823 1.0
H H11 8 0.1565 0.2184 0.7895 1.0
H H12 8 0.1881 0.1336 0.9374 1.0
H H13 8 0.2193 0.0293 0.1378 1.0
H H14 8 0.2216 0.3149 0.5822 1.0
H H15 8 0.2247 0.3051 0.3493 1.0
H H16 8 0.2297 0.0559 0.3654 1.0
C C17 8 0.0040 0.1006 0.1178 1.0
C C18 8 0.0105 0.3234 0.6167 1.0
C C19 8 0.0120 0.2372 0.6216 1.0
C C20 8 0.0386 0.0241 0.1568 1.0
C C21 8 0.0411 0.1763 0.1537 1.0
C C22 8 0.0487 0.2542 0.4466 1.0
C C23 8 0.0624 0.1050 0.4538 1.0
C C24 8 0.0628 0.3702 0.6770 1.0
C C25 8 0.0675 0.1963 0.6857 1.0
C C26 8 0.0684 0.1042 0.6872 1.0
C C27 8 0.0888 0.1817 0.4853 1.0
C C28 8 0.1058 0.0248 0.2266 1.0
C C29 8 0.1107 0.1765 0.2281 1.0
C C30 8 0.1167 0.3312 0.7415 1.0
C C31 8 0.1194 0.2444 0.7458 1.0
C C32 8 0.1212 0.4508 0.3344 1.0
C C33 8 0.1431 0.1001 0.2656 1.0
C C34 8 0.1444 0.4834 0.9612 1.0
C C35 8 0.1583 0.4141 0.0840 1.0
C C36 8 0.1767 0.4978 0.9011 1.0
C C37 8 0.1903 0.0867 0.0379 1.0
C C38 8 0.1947 0.4332 0.0212 1.0
C C39 8 0.2028 0.2534 0.3278 1.0
C C40 8 0.2073 0.1047 0.3384 1.0
C C41 8 0.2224 0.1010 0.9779 1.0
C C42 8 0.2364 0.1812 0.3693 1.0
C C43 8 0.2408 0.0381 0.0977 1.0
N N44 8 0.0151 0.2522 0.1211 1.0
N N45 8 0.0159 0.0573 0.6327 1.0
N N46 8 0.1251 0.0586 0.7464 1.0
N N47 8 0.1412 0.2522 0.2591 1.0
O O48 8 0.0522 0.4129 0.3383 1.0
O O49 8 0.0759 0.4286 0.0758 1.0
O O50 8 0.1495 0.4471 0.2787 1.0
O O51 8 0.2110 0.3817 0.1443 1.0
]
|
[0.384,0.36,0.321,0.771,0.351,0.251,0.809,0.697,0.641,0.733,0.237,0.482,0.532,0.437,0.332,0.588,0.517,0.569,0.563,0.567,1.0,0.413,0.184,0.182,0.164,0.152,0.142,0.125,0.103,0.093,0.085,0.083,0.083,0.075,0.067,0.065,0.06,0.06,0.054,0.052]
|
COD
|
2103317
|
C27H44O6
|
data_[H176C108O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7500]
_cell_length_b [9.9350]
_cell_length_c [35.6570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H44(C9O2)3]
_chemical_formula_sum '[H176 C108 O24]'
_cell_volume [2745.4553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0024 0.8730 0.6178 0.524
H H1 4 0.0039 0.8844 0.9293 1.0
H H2 4 0.0065 0.1342 0.7115 1.0
H H3 4 0.0099 0.9243 0.8679 1.0
H H4 4 0.0114 0.7300 0.1792 1.0
H H5 4 0.0117 0.0015 0.7353 1.0
H H6 4 0.0163 0.1419 0.7554 1.0
H H7 4 0.0243 0.0851 0.0712 0.524
H H8 4 0.0246 0.3068 0.8832 0.476
H H9 4 0.0299 0.0071 0.8056 1.0
H H10 4 0.0302 0.8539 0.5746 0.524
H H11 4 0.0386 0.2911 0.4142 1.0
H H12 4 0.0465 0.0715 0.1374 0.524
H H13 4 0.0514 0.4017 0.9178 0.476
H H14 4 0.0535 0.4614 0.8771 0.476
H H15 4 0.0553 0.7896 0.0468 1.0
H H16 4 0.0567 0.1887 0.5269 1.0
H H17 4 0.0611 0.9468 0.1926 0.524
H H18 4 0.0642 0.9674 0.1927 0.476
H H19 4 0.0720 0.3951 0.2500 1.0
H H20 4 0.0769 0.0859 0.4689 1.0
H H21 4 0.0908 0.5518 0.2551 1.0
H H22 4 0.0947 0.9604 0.6742 0.476
H H23 4 0.0976 0.7447 0.6027 0.524
H H24 4 0.0988 0.1111 0.1387 0.476
H H25 4 0.0990 0.0657 0.8669 1.0
H H26 4 0.0999 0.8858 0.9679 1.0
H H27 4 0.1055 0.7821 0.2997 1.0
H H28 4 0.1075 0.1388 0.0707 0.476
H H29 4 0.1185 0.1132 0.9287 1.0
H H30 4 0.1250 0.8684 0.8095 1.0
H H31 4 0.1265 0.2203 0.0666 0.524
H H32 4 0.1320 0.9226 0.6713 0.524
H H33 4 0.1334 0.2130 0.1387 0.524
H H34 4 0.1338 0.6835 0.9134 1.0
H H35 4 0.1394 0.4076 0.1888 1.0
H H36 4 0.1647 0.0754 0.5823 0.524
H H37 4 0.1685 0.0924 0.5844 0.476
H H38 4 0.1791 0.4854 0.1264 1.0
H H39 4 0.1821 0.8138 0.3394 1.0
H H40 4 0.1865 0.0906 0.2551 1.0
H H41 4 0.1879 0.8591 0.4185 1.0
H H42 4 0.1887 0.0903 0.0456 0.524
H H43 4 0.1889 0.4340 0.4543 1.0
H H44 4 0.1942 0.2181 0.8058 1.0
H H45 4 0.2001 0.5567 0.1968 1.0
H H46 4 0.2117 0.8148 0.2361 1.0
H H47 4 0.2165 0.8652 0.6969 0.476
H H48 4 0.2200 0.8807 0.5484 0.476
H H49 4 0.2206 0.1504 0.1933 0.524
H H50 4 0.2267 0.8537 0.1478 0.476
H H51 4 0.2354 0.2258 0.1427 0.476
H H52 4 0.2359 0.3727 0.5089 1.0
H H53 4 0.2367 0.1837 0.3775 1.0
H H54 4 0.2388 0.8982 0.4596 1.0
H H55 4 0.2475 0.7514 0.5729 0.476
H H56 4 0.2480 0.8619 0.1461 0.524
C C57 4 0.0024 0.3948 0.8932 0.476
C C58 4 0.0399 0.4819 0.2397 1.0
C C59 4 0.0497 0.2641 0.4402 1.0
C C60 4 0.0527 0.0925 0.7336 1.0
C C61 4 0.0539 0.0478 0.3220 1.0
C C62 4 0.0594 0.0422 0.3644 1.0
C C63 4 0.0724 0.1108 0.4423 1.0
C C64 4 0.0795 0.8393 0.5990 0.524
C C65 4 0.0804 0.5186 0.1148 1.0
C C66 4 0.0838 0.5433 0.0745 1.0
C C67 4 0.1042 0.4944 0.1986 1.0
C C68 4 0.1102 0.8594 0.9418 1.0
C C69 4 0.1128 0.9719 0.8600 1.0
C C70 4 0.1277 0.9622 0.8170 1.0
C C71 4 0.1299 0.7089 0.9399 1.0
C C72 4 0.1368 0.1241 0.0682 0.524
C C73 4 0.1571 0.1171 0.1381 0.524
C C74 4 0.1594 0.9967 0.2611 1.0
C C75 4 0.1875 0.9457 0.1918 1.0
C C76 4 0.1914 0.9180 0.6047 0.476
C C77 4 0.1992 0.8239 0.3129 1.0
C C78 4 0.2024 0.3367 0.4578 1.0
C C79 4 0.2058 0.9735 0.3030 1.0
C C80 4 0.2140 0.9341 0.6776 0.476
C C81 4 0.2210 0.1290 0.1408 0.476
C C82 4 0.2300 0.1538 0.0711 0.476
C C83 4 0.2310 0.0860 0.3810 1.0
C C84 4 0.2357 0.0875 0.9336 1.0
C C85 4 0.2399 0.0618 0.4240 1.0
C C86 4 0.2440 0.0799 0.1752 0.524
C C87 4 0.2489 0.0873 0.1016 0.524
C C88 4 0.2495 0.9075 0.2315 1.0
O O89 4 0.0150 0.1411 0.5434 1.0
O O90 4 0.0732 0.1885 0.3132 1.0
O O91 4 0.2039 0.3063 0.4971 1.0
O O92 4 0.2109 0.5161 0.0553 1.0
O O93 4 0.2130 0.8266 0.1693 0.476
O O94 4 0.2173 0.0553 0.6014 0.524
O O95 4 0.2267 0.0604 0.6015 0.476
O O96 4 0.2370 0.8346 0.1676 0.524
]
|
[0.161,0.198,0.221,0.449,0.103,0.304,0.215,0.206,0.404,0.181,0.181,0.255,0.17,0.113,0.17,0.13,0.519,0.195,0.195,0.166,1.0,0.561,0.518,0.476,0.35,0.243,0.173,0.171,0.154,0.151,0.15,0.149,0.137,0.135,0.13,0.13,0.102,0.101,0.097,0.097]
|
COD
|
2214834
|
C9H8N4O2
|
data_[H32C36N16O8]
loop_
_atom_type_symbol
_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 [8.1315]
_cell_length_b [7.3189]
_cell_length_c [16.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9(N2O)2]
_chemical_formula_sum '[H32 C36 N16 O8]'
_cell_volume [889.7530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0786 0.5362 0.4176 1.0
H H1 4 0.1136 0.2249 0.2309 1.0
H H2 4 0.1178 0.0919 0.4701 1.0
H H3 4 0.2680 0.1821 0.3830 1.0
H H4 4 0.3252 0.5812 0.2325 1.0
H H5 4 0.3915 0.5779 0.7991 1.0
H H6 4 0.4500 0.2160 0.6666 1.0
H H7 4 0.4508 0.0415 0.6102 1.0
C C8 4 0.0552 0.1085 0.4092 1.0
C C9 4 0.0553 0.1883 0.2680 1.0
C C10 4 0.1238 0.6584 0.2656 1.0
C C11 4 0.1464 0.1627 0.3578 1.0
C C12 4 0.1798 0.6027 0.4235 1.0
C C13 4 0.2038 0.6027 0.2090 1.0
C C14 4 0.3154 0.6467 0.4990 1.0
C C15 4 0.3845 0.7363 0.8987 1.0
C C16 4 0.4767 0.6342 0.8512 1.0
N N17 4 0.1169 0.5780 0.1225 1.0
N N18 4 0.2245 0.6773 0.3581 1.0
N N19 4 0.3359 0.5907 0.5860 1.0
N N20 4 0.4414 0.7458 0.4849 1.0
O O21 4 0.2193 0.0010 0.0945 1.0
O O22 4 0.4701 0.6344 0.6480 1.0
]
|
[0.28,0.296,0.308,0.264,0.457,0.359,0.49,0.457,0.541,0.413,0.333,0.263,0.297,0.61,0.369,0.637,0.38,0.437,0.5,0.404,1.0,0.474,0.231,0.177,0.17,0.163,0.152,0.146,0.141,0.099,0.091,0.087,0.086,0.084,0.078,0.072,0.07,0.066,0.065,0.065]
|
COD
|
2235249
|
C19H16Br4N2NiO2
|
data_[Ni4H64C76Br16N8O8]
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
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 [Pbcn]
_cell_length_a [16.1125]
_cell_length_b [15.4789]
_cell_length_c [8.4734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NiH16C19Br4(NO)2]
_chemical_formula_sum '[Ni4 H64 C76 Br16 N8 O8]'
_cell_volume [2113.2980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4787 0.7500 1.0
H H1 8 0.0369 0.2811 0.5227 1.0
H H2 8 0.0458 0.3289 0.9345 1.0
H H3 8 0.0720 0.1714 0.8732 1.0
H H4 8 0.0787 0.1585 0.6901 1.0
H H5 8 0.1254 0.2353 0.7718 1.0
H H6 8 0.1431 0.3580 0.4983 1.0
H H7 8 0.2019 0.1809 0.5073 1.0
H H8 8 0.2312 0.0721 0.9319 1.0
C C9 8 0.0090 0.3141 0.6043 1.0
C C10 8 0.0761 0.2005 0.7735 1.0
C C11 8 0.1237 0.4048 0.5563 1.0
C C12 8 0.1405 0.4400 0.1155 1.0
C C13 8 0.1721 0.4820 0.5515 1.0
C C14 8 0.1919 0.3669 0.0964 1.0
C C15 8 0.2054 0.0533 0.4573 1.0
C C16 8 0.2334 0.1309 0.5186 1.0
C C17 8 0.2490 0.4797 0.4730 1.0
C C18 4 0.0000 0.2581 0.7500 1.0
Br Br19 8 0.1016 0.0509 0.3524 1.0
Br Br20 8 0.1573 0.2598 0.1839 1.0
N N21 8 0.0559 0.3941 0.6331 1.0
O O22 8 0.0693 0.4330 0.1850 1.0
]
|
[0.271,0.255,0.363,0.486,0.89,0.624,0.284,0.605,0.263,0.748,0.355,0.386,0.944,0.663,0.263,0.309,0.347,0.122,0.789,0.293,1.0,0.974,0.876,0.701,0.698,0.678,0.664,0.658,0.619,0.587,0.568,0.544,0.522,0.497,0.497,0.494,0.476,0.47,0.469,0.465]
|
COD
|
1561737
|
C20H14CdN2O6
|
data_[Cd4H56C80N8.0O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.7807]
_cell_length_b [12.3539]
_cell_length_c [17.6484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CdH14C20(NO3)2]
_chemical_formula_sum '[Cd4 H56 C80 N8.0 O24]'
_cell_volume [1808.7346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.3888 0.2923 0.8307 1.0
H H1 4 0.0029 0.0974 0.1651 0.485
H H2 4 0.0555 0.2224 0.6842 0.485
H H3 4 0.0915 0.0720 0.8742 0.485
H H4 4 0.1597 0.0279 0.4961 0.485
H H5 4 0.2302 0.2128 0.2534 0.485
H H6 4 0.2823 0.1917 0.5437 0.485
H H7 4 0.2844 0.1299 0.0480 0.485
H H8 4 0.4697 0.2255 0.3527 0.485
H H9 4 0.0210 0.0465 0.5961 0.515
H H10 4 0.0385 0.2558 0.9931 1.0
H H11 4 0.0477 0.4417 0.1803 1.0
H H12 4 0.1149 0.1169 0.1546 0.515
H H13 4 0.1235 0.2053 0.6618 0.515
H H14 4 0.1475 0.3109 0.3775 1.0
H H15 4 0.2143 0.0598 0.4400 0.515
H H16 4 0.2830 0.4510 0.3280 1.0
H H17 4 0.3069 0.1069 0.9913 0.515
H H18 4 0.3093 0.2213 0.2746 0.515
H H19 4 0.3180 0.2140 0.5109 0.515
H H20 4 0.3529 0.4980 0.5587 1.0
H H21 4 0.3577 0.4230 0.4127 1.0
H H22 4 0.4929 0.2154 0.1050 0.515
C C23 4 0.0080 0.0631 0.6656 0.485
C C24 4 0.0213 0.3396 0.0879 1.0
C C25 4 0.0638 0.0370 0.1881 0.485
C C26 4 0.0820 0.3136 0.0272 1.0
C C27 4 0.0871 0.4249 0.1388 1.0
C C28 4 0.0971 0.1540 0.7010 0.485
C C29 4 0.1019 0.0441 0.6458 0.515
C C30 4 0.1577 0.0527 0.1804 0.515
C C31 4 0.1664 0.1398 0.6852 0.515
C C32 4 0.2078 0.3733 0.0169 1.0
C C33 4 0.2114 0.4852 0.1282 1.0
C C34 4 0.2154 0.0488 0.2468 0.485
C C35 4 0.2591 0.0291 0.5367 0.485
C C36 4 0.2711 0.4605 0.0666 1.0
C C37 4 0.2733 0.3416 0.9519 1.0
C C38 4 0.2811 0.0555 0.2558 0.515
C C39 4 0.2840 0.4248 0.6846 1.0
C C40 4 0.2847 0.1498 0.2756 0.485
C C41 4 0.2945 0.0543 0.4896 0.515
C C42 4 0.2970 0.0470 0.7809 0.485
C C43 4 0.3329 0.0642 0.0678 0.485
C C44 4 0.3330 0.1276 0.5660 0.485
C C45 4 0.3423 0.0449 0.7898 0.515
C C46 4 0.3484 0.1547 0.2974 0.515
C C47 4 0.3489 0.0445 0.0201 0.515
C C48 4 0.3584 0.1470 0.5323 0.515
C C49 4 0.4280 0.1575 0.3346 0.485
C C50 4 0.4476 0.0378 0.8434 0.485
C C51 4 0.4667 0.1511 0.3687 0.515
C C52 4 0.4695 0.0521 0.0957 0.515
C C53 4 0.4722 0.0489 0.8661 0.515
C C54 4 0.4838 0.0636 0.1304 0.485
N N55 4 0.2400 0.1458 0.7582 0.485
N N56 4 0.2842 0.1414 0.7533 0.515
N N57 4 0.4729 0.1324 0.6244 0.485
N N58 4 0.4749 0.1437 0.6025 0.515
O O59 4 0.1009 0.2775 0.4036 1.0
O O60 4 0.2052 0.2694 0.9037 1.0
O O61 4 0.2611 0.4258 0.7518 1.0
O O62 4 0.3115 0.4005 0.3643 1.0
O O63 4 0.3615 0.3524 0.6645 1.0
O O64 4 0.3978 0.3884 0.9474 1.0
]
|
[0.276,0.251,0.169,0.228,0.218,0.475,0.421,0.442,0.5,0.24,0.565,0.118,0.309,0.355,0.287,0.464,0.431,0.227,0.502,0.553,1.0,0.462,0.331,0.313,0.308,0.298,0.294,0.26,0.247,0.245,0.231,0.224,0.222,0.215,0.185,0.177,0.171,0.164,0.159,0.158]
|
COD
|
2202162
|
C28H24O9
|
data_[H96C112O36]
loop_
_atom_type_symbol
_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 [8.8480]
_cell_length_b [12.8430]
_cell_length_c [21.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H24C28O9]
_chemical_formula_sum '[H96 C112 O36]'
_cell_volume [2448.9450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0132 0.2599 0.8383 1.0
H H1 4 0.0209 0.0319 0.1291 1.0
H H2 4 0.0253 0.4385 0.8228 1.0
H H3 4 0.0276 0.3533 0.1476 1.0
H H4 4 0.0296 0.1496 0.6935 1.0
H H5 4 0.0390 0.3303 0.6808 1.0
H H6 4 0.0397 0.6409 0.8724 1.0
H H7 4 0.0619 0.3741 0.9612 1.0
H H8 4 0.0864 0.7757 0.2505 1.0
H H9 4 0.0919 0.5640 0.5718 1.0
H H10 4 0.1076 0.2471 0.4934 1.0
H H11 4 0.1145 0.9531 0.9481 1.0
H H12 4 0.1242 0.7507 0.0583 1.0
H H13 4 0.1393 0.5825 0.6403 1.0
H H14 4 0.1616 0.4738 0.6102 1.0
H H15 4 0.1728 0.1370 0.4096 1.0
H H16 4 0.1747 0.2020 0.1454 1.0
H H17 4 0.2045 0.1523 0.8024 1.0
H H18 4 0.2048 0.2220 0.9595 1.0
H H19 4 0.2134 0.5256 0.4210 1.0
H H20 4 0.2233 0.6156 0.9816 1.0
H H21 4 0.2358 0.5122 0.7746 1.0
H H22 4 0.2412 0.8644 0.5512 1.0
H H23 4 0.2478 0.0583 0.2933 1.0
C C24 4 0.0052 0.4734 0.3957 1.0
C C25 4 0.0170 0.5752 0.2321 1.0
C C26 4 0.0250 0.1807 0.6536 1.0
C C27 4 0.0304 0.3776 0.0548 1.0
C C28 4 0.0326 0.7896 0.8413 1.0
C C29 4 0.0561 0.8075 0.0622 1.0
C C30 4 0.0623 0.9733 0.4465 1.0
C C31 4 0.0637 0.3269 0.1092 1.0
C C32 4 0.0818 0.3050 0.4680 1.0
C C33 4 0.0839 0.3387 0.9989 1.0
C C34 4 0.0948 0.8916 0.0978 1.0
C C35 4 0.0977 0.2892 0.8175 1.0
C C36 4 0.0982 0.5334 0.6119 1.0
C C37 4 0.1055 0.3952 0.8089 1.0
C C38 4 0.1170 0.9294 0.9063 1.0
C C39 4 0.1441 0.4696 0.4256 1.0
C C40 4 0.1504 0.2368 0.1078 1.0
C C41 4 0.1548 0.6254 0.2586 1.0
C C42 4 0.1641 0.7318 0.2659 1.0
C C43 4 0.1687 0.2488 0.9979 1.0
C C44 4 0.1815 0.3864 0.4613 1.0
C C45 4 0.1835 0.7915 0.8066 1.0
C C46 4 0.2011 0.1980 0.0521 1.0
C C47 4 0.2110 0.2254 0.7964 1.0
C C48 4 0.2152 0.1151 0.3182 1.0
C C49 4 0.2191 0.0840 0.3855 1.0
C C50 4 0.2295 0.4389 0.7799 1.0
C C51 4 0.2441 0.9020 0.1291 1.0
O O52 4 0.0165 0.9860 0.2616 1.0
O O53 4 0.0479 0.8302 0.9023 1.0
O O54 4 0.0504 0.0032 0.8679 1.0
O O55 4 0.0656 0.1456 0.2998 1.0
O O56 4 0.0745 0.0317 0.4897 1.0
O O57 4 0.1343 0.9886 0.3921 1.0
O O58 4 0.1755 0.1864 0.6266 1.0
O O59 4 0.2115 0.0206 0.6539 1.0
O O60 4 0.2162 0.7245 0.7699 1.0
]
|
[0.935,0.255,0.853,0.944,0.89,0.841,0.889,0.94,0.879,0.877,0.773,0.932,0.874,0.748,0.789,0.764,0.649,0.736,0.297,0.584,1.0,0.978,0.978,0.978,0.964,0.949,0.942,0.942,0.935,0.913,0.906,0.906,0.899,0.877,0.87,0.862,0.841,0.833,0.804,0.797]
|
COD
|
2238058
|
C59H63N6Ni3O23
|
data_[Ni6H126C118N12O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [12.5688]
_cell_length_b [25.3381]
_cell_length_c [13.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ni3H63C59N6O23]
_chemical_formula_sum '[Ni6 H126 C118 N12 O46]'
_cell_volume [4144.9524]
_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 0.3260 0.7092 0.3394 1.0
Ni Ni1 2 0.3570 0.7807 0.5390 1.0
Ni Ni2 2 0.4822 0.2911 0.6253 1.0
H H3 2 0.0056 0.7951 0.3263 1.0
H H4 2 0.0082 0.1459 0.7713 1.0
H H5 2 0.0108 0.1164 0.2828 1.0
H H6 2 0.0248 0.6676 0.5772 1.0
H H7 2 0.0295 0.0707 0.6851 1.0
H H8 2 0.0356 0.4834 0.3455 1.0
H H9 2 0.0437 0.2038 0.5756 1.0
H H10 2 0.0466 0.8297 0.6524 1.0
H H11 2 0.0502 0.6841 0.0597 1.0
H H12 2 0.0900 0.3769 0.5084 1.0
H H13 2 0.0908 0.8874 0.6653 1.0
H H14 2 0.1124 0.8543 0.5063 1.0
H H15 2 0.1193 0.7613 0.7715 1.0
H H16 2 0.1278 0.3210 0.7969 1.0
H H17 2 0.1589 0.7779 0.4867 1.0
H H18 2 0.1615 0.6655 0.0309 1.0
H H19 2 0.1693 0.2093 0.7166 1.0
H H20 2 0.1699 0.6285 0.4257 1.0
H H21 2 0.1704 0.7507 0.1042 1.0
H H22 2 0.1757 0.7689 0.5971 1.0
H H23 2 0.2084 0.5046 0.1766 1.0
H H24 2 0.2141 0.5425 0.4473 1.0
H H25 2 0.2141 0.8200 0.3348 1.0
H H26 2 0.2199 0.5660 0.5582 1.0
H H27 2 0.2205 0.5813 0.0841 1.0
H H28 2 0.2303 0.7370 0.9193 1.0
H H29 2 0.2380 0.1583 0.7394 1.0
H H30 2 0.2415 0.4275 0.5447 1.0
H H31 2 0.2556 0.0973 0.3986 1.0
H H32 2 0.2663 0.9022 0.7766 1.0
H H33 2 0.2679 0.6140 0.3043 1.0
H H34 2 0.2813 0.3720 0.8301 1.0
H H35 2 0.2840 0.2915 0.6447 1.0
H H36 2 0.2951 0.8250 0.2530 1.0
H H37 2 0.2991 0.2535 0.5637 1.0
H H38 2 0.3077 0.8611 0.3508 1.0
H H39 2 0.3093 0.9682 0.4604 1.0
H H40 2 0.3100 0.6252 0.9316 1.0
H H41 2 0.3116 0.6793 0.1561 1.0
H H42 2 0.3163 0.1234 0.5618 1.0
H H43 2 0.3309 0.7359 0.1560 1.0
H H44 2 0.3360 0.2387 0.7695 1.0
H H45 2 0.3466 0.1820 0.0961 1.0
H H46 2 0.3531 0.6539 0.7760 1.0
H H47 2 0.3640 0.5018 0.3941 1.0
H H48 2 0.3690 0.6120 0.3718 1.0
H H49 2 0.3695 0.8795 0.9237 1.0
H H50 2 0.3768 0.7432 0.7207 1.0
H H51 2 0.3813 0.4645 0.6658 1.0
H H52 2 0.3888 0.4487 0.7819 1.0
H H53 2 0.3891 0.1783 0.2880 1.0
H H54 2 0.3914 0.1545 0.9420 1.0
H H55 2 0.4032 0.8163 0.0512 1.0
H H56 2 0.4074 0.3794 0.5653 1.0
H H57 2 0.4078 0.5858 0.6491 1.0
H H58 2 0.4123 0.7980 0.7294 1.0
H H59 2 0.4191 0.0556 0.3166 1.0
H H60 2 0.4292 0.2676 0.2395 1.0
H H61 2 0.4555 0.9248 0.2990 1.0
H H62 2 0.4648 0.9682 0.5723 1.0
H H63 2 0.4712 0.6227 0.1478 1.0
H H64 2 0.4772 0.8820 0.4371 1.0
H H65 2 0.4915 0.6722 0.6639 1.0
C C66 2 0.0227 0.5727 0.2703 1.0
C C67 2 0.0306 0.0038 0.4648 1.0
C C68 2 0.0353 0.6171 0.2181 1.0
C C69 2 0.0455 0.1601 0.4494 1.0
C C70 2 0.0857 0.1807 0.5424 1.0
C C71 2 0.0897 0.5286 0.2574 1.0
C C72 2 0.0942 0.3433 0.6479 1.0
C C73 2 0.1067 0.1288 0.3951 1.0
C C74 2 0.1114 0.6227 0.1473 1.0
C C75 2 0.1115 0.8507 0.6592 1.0
C C76 2 0.1197 0.7325 0.2412 1.0
C C77 2 0.1215 0.6731 0.0882 1.0
C C78 2 0.1283 0.3756 0.5735 1.0
C C79 2 0.1507 0.3421 0.7456 1.0
C C80 2 0.1640 0.5329 0.1871 1.0
C C81 2 0.1654 0.8444 0.5640 1.0
C C82 2 0.1700 0.7852 0.8011 1.0
C C83 2 0.1720 0.5796 0.1324 1.0
C C84 2 0.1762 0.7197 0.1493 1.0
C C85 2 0.1789 0.8350 0.7541 1.0
C C86 2 0.1830 0.5539 0.7675 1.0
C C87 2 0.1882 0.1679 0.5888 1.0
C C88 2 0.2115 0.1169 0.4365 1.0
C C89 2 0.2194 0.4059 0.5956 1.0
C C90 2 0.2260 0.1881 0.6932 1.0
C C91 2 0.2355 0.7706 0.8916 1.0
C C92 2 0.2428 0.3731 0.7650 1.0
C C93 2 0.2456 0.6225 0.4502 1.0
C C94 2 0.2488 0.1342 0.5326 1.0
C C95 2 0.2538 0.5664 0.4954 1.0
C C96 2 0.2569 0.8691 0.8049 1.0
C C97 2 0.2609 0.8805 0.5591 1.0
C C98 2 0.2700 0.3219 0.0342 1.0
C C99 2 0.2789 0.4051 0.6917 1.0
C C100 2 0.2799 0.6667 0.5278 1.0
C C101 2 0.2874 0.8267 0.3249 1.0
C C102 2 0.3078 0.8070 0.9386 1.0
C C103 2 0.3191 0.8557 0.8934 1.0
C C104 2 0.3300 0.2219 0.7017 1.0
C C105 2 0.3654 0.5465 0.5186 1.0
C C106 2 0.3791 0.6371 0.9263 1.0
C C107 2 0.3828 0.4348 0.7125 1.0
C C108 2 0.4055 0.6540 0.8323 1.0
C C109 2 0.4066 0.5122 0.4536 1.0
C C110 2 0.4162 0.1708 0.0914 1.0
C C111 2 0.4195 0.2638 0.3922 1.0
C C112 2 0.4246 0.0079 0.4418 1.0
C C113 2 0.4328 0.1895 0.6989 1.0
C C114 2 0.4334 0.5619 0.6038 1.0
C C115 2 0.4432 0.1544 0.9989 1.0
C C116 2 0.4510 0.0181 0.0751 1.0
C C117 2 0.4537 0.6376 0.0125 1.0
C C118 2 0.4619 0.1895 0.2818 1.0
C C119 2 0.4626 0.0439 0.3745 1.0
C C120 2 0.4695 0.2501 0.2987 1.0
C C121 2 0.4830 0.4010 0.7005 1.0
C C122 2 0.4897 0.9923 0.5270 1.0
C C123 2 0.4916 0.1710 0.1804 1.0
C C124 2 0.4939 0.8628 0.2103 1.0
N N125 2 0.1950 0.7892 0.5461 1.0
N N126 2 0.2923 0.7103 0.1818 1.0
N N127 2 0.3051 0.6282 0.3604 1.0
N N128 2 0.3258 0.2651 0.6264 1.0
N N129 2 0.4166 0.7679 0.6936 1.0
N N130 2 0.4712 0.3717 0.6007 1.0
O O131 2 0.0065 0.3121 0.6231 1.0
O O132 2 0.0260 0.7514 0.2239 1.0
O O133 2 0.0553 0.9799 0.5593 1.0
O O134 2 0.0715 0.1059 0.3024 1.0
O O135 2 0.0839 0.4819 0.3086 1.0
O O136 2 0.1404 0.6098 0.7478 1.0
O O137 2 0.1646 0.7235 0.3316 1.0
O O138 2 0.2437 0.9300 0.5591 1.0
O O139 2 0.2439 0.6669 0.6128 1.0
O O140 2 0.3229 0.2601 0.3935 1.0
O O141 2 0.3242 0.9888 0.4159 1.0
O O142 2 0.3397 0.7017 0.4975 1.0
O O143 2 0.3529 0.8617 0.5533 1.0
O O144 2 0.3539 0.7883 0.3784 1.0
O O145 2 0.3627 0.7924 0.0297 1.0
O O146 2 0.3634 0.3045 0.0147 1.0
O O147 2 0.3736 0.9805 0.0991 1.0
O O148 2 0.4211 0.6209 0.1018 1.0
O O149 2 0.4391 0.1446 0.7387 1.0
O O150 2 0.4667 0.8816 0.1226 1.0
O O151 2 0.4847 0.2784 0.4722 1.0
O O152 2 0.4930 0.7125 0.3414 1.0
O O153 2 0.4971 0.3137 0.7749 1.0
]
|
[0.151,0.151,0.079,0.308,0.326,0.115,0.102,0.183,0.167,0.085,0.085,0.162,0.179,0.315,0.25,0.333,0.526,0.49,0.174,0.329,1.0,0.982,0.567,0.494,0.482,0.405,0.405,0.285,0.278,0.272,0.269,0.241,0.24,0.225,0.218,0.217,0.21,0.206,0.206,0.204]
|
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