Dataset Viewer
Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
22
| CIF
stringlengths 765
2.95k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2219146
|
C20H34Cl6Cu2N8O2
|
data_[Cu2H34C20N8Cl6O2]
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 [P-1]
_cell_length_a [8.2837]
_cell_length_b [10.5907]
_cell_length_c [10.9058]
_cell_angle_alpha [102.4385]
_cell_angle_beta [108.4401]
_cell_angle_gamma [110.2613]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH17C10N4Cl3O]
_chemical_formula_sum '[Cu2 H34 C20 N8 Cl6 O2]'
_cell_volume [792.6979]
_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 0.1136 0.4639 0.3812 1.0
H H1 2 0.0542 0.8671 0.4260 1.0
H H2 2 0.0864 0.3841 0.8644 1.0
H H3 2 0.1210 0.0746 0.1501 1.0
H H4 2 0.1436 0.2324 0.1559 1.0
H H5 2 0.1679 0.8134 0.3499 1.0
H H6 2 0.1775 0.9703 0.3684 1.0
H H7 2 0.2561 0.2106 0.2926 1.0
H H8 2 0.2600 0.7565 0.6363 1.0
H H9 2 0.3648 0.4368 0.0579 1.0
H H10 2 0.3862 0.7144 0.9447 1.0
H H11 2 0.4130 0.4100 0.7290 1.0
H H12 2 0.4220 0.9325 0.1977 1.0
H H13 2 0.4300 0.5980 0.2590 1.0
H H14 2 0.4642 0.1323 0.7077 1.0
H H15 2 0.4752 0.1398 0.0607 1.0
H H16 2 0.4776 0.7067 0.8358 1.0
H H17 2 0.4777 0.9897 0.6369 1.0
C C18 2 0.0266 0.8574 0.7550 1.0
C C19 2 0.0728 0.1925 0.7840 1.0
C C20 2 0.0961 0.8699 0.3517 1.0
C C21 2 0.1377 0.1671 0.2077 1.0
C C22 2 0.1733 0.9891 0.7767 1.0
C C23 2 0.1943 0.1346 0.8397 1.0
C C24 2 0.2901 0.9524 0.7243 1.0
C C25 2 0.3344 0.2409 0.9665 1.0
C C26 2 0.4677 0.0433 0.7172 1.0
C C27 2 0.4994 0.7602 0.9294 1.0
N N28 2 0.0518 0.7473 0.6926 1.0
N N29 2 0.1385 0.3253 0.8749 1.0
N N30 2 0.2122 0.8069 0.6751 1.0
N N31 2 0.2970 0.3554 0.9853 1.0
Cl Cl32 2 0.0425 0.4607 0.1587 1.0
Cl Cl33 2 0.1605 0.4596 0.6026 1.0
Cl Cl34 2 0.3801 0.6770 0.4730 1.0
O O35 2 0.4959 0.5910 0.2185 1.0
]
|
[0.4,0.407,0.18,0.27,0.486,0.339,0.375,0.388,0.366,0.537,0.701,0.351,0.479,0.563,0.633,0.304,0.633,0.533,0.59,0.373,1.0,0.959,0.917,0.87,0.789,0.773,0.754,0.732,0.654,0.604,0.526,0.513,0.497,0.482,0.475,0.461,0.456,0.455,0.454,0.438]
|
COD
|
2210775
|
C8H6Cl2N2O3
|
data_[H24C32N8Cl8O12]
loop_
_atom_type_symbol
_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 [5.2652]
_cell_length_b [19.6410]
_cell_length_c [9.5770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8N2Cl2O3]
_chemical_formula_sum '[H24 C32 N8 Cl8 O12]'
_cell_volume [984.0783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0112 0.7050 0.4193 1.0
H H1 4 0.2268 0.5191 0.1507 1.0
H H2 4 0.3125 0.1039 0.3988 1.0
H H3 4 0.3358 0.5247 0.3090 1.0
H H4 4 0.3966 0.7472 0.2153 1.0
H H5 4 0.4924 0.6418 0.6652 1.0
C C6 4 0.1124 0.2147 0.0215 1.0
C C7 4 0.1740 0.2183 0.4932 1.0
C C8 4 0.2361 0.1632 0.9610 1.0
C C9 4 0.3575 0.2017 0.4031 1.0
C C10 4 0.3726 0.5343 0.2140 1.0
C C11 4 0.3956 0.6110 0.1984 1.0
C C12 4 0.4220 0.1772 0.8737 1.0
C C13 4 0.4800 0.2439 0.8446 1.0
N N14 4 0.0345 0.1665 0.5645 1.0
N N15 4 0.4130 0.1343 0.3709 1.0
Cl Cl16 4 0.1583 0.0792 0.9937 1.0
Cl Cl17 4 0.3573 0.5149 0.8196 1.0
O O18 4 0.0844 0.1059 0.5501 1.0
O O19 4 0.1288 0.6848 0.8638 1.0
O O20 4 0.2335 0.6456 0.2431 1.0
]
|
[0.247,0.213,0.182,0.269,0.351,0.655,0.276,0.362,0.905,0.663,0.457,0.706,0.257,0.527,0.592,0.225,0.213,0.952,0.769,0.394,1.0,0.925,0.371,0.229,0.212,0.17,0.149,0.148,0.147,0.143,0.142,0.141,0.138,0.129,0.125,0.123,0.115,0.111,0.109,0.105]
|
COD
|
2204367
|
C6H14N4
|
data_[H28C12N8]
loop_
_atom_type_symbol
_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 [C2/m]
_cell_length_a [5.2830]
_cell_length_b [15.9370]
_cell_length_c [4.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H7C3N2]
_chemical_formula_sum '[H28 C12 N8]'
_cell_volume [368.3128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1440 0.0718 0.1230 0.54
H H1 8 0.1680 0.2997 0.7400 1.0
H H2 8 0.2170 0.1541 0.5000 1.0
H H3 4 0.2320 0.0000 0.5210 1.0
H H4 8 0.0620 0.4260 0.8900 0.46
C C5 8 0.1424 0.3497 0.6111 1.0
C C6 4 0.1446 0.5000 0.6067 1.0
N N7 8 0.1960 0.4256 0.8009 1.0
]
|
[0.352,0.458,0.476,0.476,0.255,0.255,0.123,0.526,0.671,0.894,0.841,0.642,0.248,0.509,0.521,0.722,0.603,0.995,0.737,0.737,1.0,0.392,0.348,0.32,0.319,0.316,0.278,0.227,0.178,0.129,0.101,0.065,0.054,0.049,0.048,0.039,0.039,0.026,0.026,0.025]
|
COD
|
2233407
|
C21H21BrO3S
|
data_[H84C84S4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.8264]
_cell_length_b [8.7627]
_cell_length_c [13.3545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C21SBrO3]
_chemical_formula_sum '[H84 C84 S4 Br4 O12]'
_cell_volume [1908.4812]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0151 0.5421 0.2361 1.0
H H1 4 0.0170 0.1283 0.7798 1.0
H H2 4 0.0551 0.5145 0.7106 1.0
H H3 4 0.0691 0.5696 0.0385 1.0
H H4 4 0.1644 0.5619 0.1985 1.0
H H5 4 0.1846 0.2185 0.7737 1.0
H H6 4 0.1849 0.6511 0.8910 1.0
H H7 4 0.2256 0.0049 0.1720 1.0
H H8 4 0.2363 0.5151 0.8574 1.0
H H9 4 0.2646 0.6667 0.3320 1.0
H H10 4 0.2835 0.5519 0.0362 1.0
H H11 4 0.2994 0.7293 0.0200 1.0
H H12 4 0.3012 0.1747 0.7130 1.0
H H13 4 0.3170 0.1473 0.0675 1.0
H H14 4 0.3534 0.5878 0.7690 1.0
H H15 4 0.3693 0.7346 0.2536 1.0
H H16 4 0.3895 0.0170 0.4597 1.0
H H17 4 0.4166 0.6992 0.4335 1.0
H H18 4 0.4252 0.6013 0.0512 1.0
H H19 4 0.4346 0.1087 0.0067 1.0
H H20 4 0.4680 0.6648 0.8998 1.0
C C21 4 0.0033 0.0220 0.7908 1.0
C C22 4 0.0526 0.5303 0.3919 1.0
C C23 4 0.0923 0.7077 0.5126 1.0
C C24 4 0.1006 0.6570 0.0654 1.0
C C25 4 0.1103 0.0348 0.9694 1.0
C C26 4 0.1378 0.5779 0.5493 1.0
C C27 4 0.1572 0.6541 0.1599 1.0
C C28 4 0.1944 0.5830 0.6453 1.0
C C29 4 0.2045 0.7184 0.7014 1.0
C C30 4 0.2354 0.1959 0.8209 1.0
C C31 4 0.2399 0.6211 0.8838 1.0
C C32 4 0.2403 0.1881 0.9262 1.0
C C33 4 0.2651 0.7263 0.8060 1.0
C C34 4 0.3004 0.6264 0.9898 1.0
C C35 4 0.3042 0.1709 0.7849 1.0
C C36 4 0.3141 0.1543 0.9957 1.0
C C37 4 0.3521 0.6904 0.7996 1.0
C C38 4 0.3776 0.1403 0.8550 1.0
C C39 4 0.3835 0.1309 0.9599 1.0
C C40 4 0.3869 0.5901 0.9823 1.0
C C41 4 0.4129 0.6951 0.9066 1.0
S S42 4 0.1507 0.2168 0.9708 1.0
Br Br43 4 0.4726 0.1094 0.8055 1.0
O O44 4 0.0401 0.6790 0.4168 1.0
O O45 4 0.0959 0.1891 0.3971 1.0
O O46 4 0.1763 0.2352 0.5767 1.0
]
|
[0.21,0.165,0.474,0.177,0.604,0.509,0.474,0.376,0.256,0.594,0.152,0.757,0.952,0.538,0.89,0.306,0.817,0.327,0.384,0.645,1.0,0.854,0.837,0.547,0.525,0.456,0.453,0.439,0.436,0.42,0.403,0.402,0.39,0.369,0.321,0.31,0.306,0.304,0.295,0.291]
|
COD
|
2212690
|
C4H10N2O
|
data_[H80C32N16O8]
loop_
_atom_type_symbol
_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 [4.8781]
_cell_length_b [21.6770]
_cell_length_c [11.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C4N2O]
_chemical_formula_sum '[H80 C32 N16 O8]'
_cell_volume [1165.1668]
_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 0.0180 0.6498 0.1110 1.0
H H1 8 0.0210 0.0539 0.8920 1.0
H H2 8 0.0340 0.6446 0.5310 1.0
H H3 8 0.0530 0.6966 0.9030 1.0
H H4 8 0.1430 0.5115 0.2080 1.0
H H5 8 0.1960 0.1935 0.6910 1.0
H H6 8 0.2080 0.2355 0.5740 1.0
H H7 8 0.2340 0.5373 0.0920 1.0
H H8 8 0.2450 0.6196 0.3510 1.0
H H9 8 0.2480 0.1876 0.3600 1.0
C C10 8 0.1531 0.1971 0.6032 1.0
C C11 8 0.1629 0.0838 0.5760 1.0
C C12 8 0.1864 0.1506 0.3948 1.0
C C13 8 0.2315 0.6445 0.5270 1.0
N N14 8 0.1473 0.5440 0.6130 1.0
N N15 8 0.2097 0.0153 0.1590 1.0
O O16 8 0.0857 0.5724 0.9198 1.0
]
|
[0.87,0.239,0.179,0.409,0.636,0.419,0.659,0.696,0.46,0.45,0.091,0.601,0.328,0.43,0.367,0.342,0.422,0.29,0.287,0.225,1.0,0.661,0.643,0.643,0.491,0.491,0.405,0.319,0.311,0.304,0.252,0.216,0.168,0.166,0.163,0.159,0.152,0.147,0.141,0.138]
|
COD
|
2225790
|
C15H14ClNO
|
data_[H112C120N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5500]
_cell_length_b [10.1040]
_cell_length_c [28.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C15NClO]
_chemical_formula_sum '[H112 C120 N8 Cl8 O8]'
_cell_volume [2714.6432]
_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 0.0014 0.5211 0.6520 1.0
H H1 8 0.0179 0.7196 0.9688 1.0
H H2 8 0.0241 0.6036 0.7925 1.0
H H3 8 0.0445 0.0846 0.5487 1.0
H H4 8 0.0514 0.0614 0.6311 1.0
H H5 8 0.1072 0.0688 0.2188 1.0
H H6 8 0.1085 0.5905 0.9714 1.0
H H7 8 0.1101 0.7475 0.1363 1.0
H H8 8 0.1114 0.2300 0.4374 1.0
H H9 8 0.1655 0.1782 0.3459 1.0
H H10 8 0.1728 0.2330 0.2629 1.0
H H11 8 0.2101 0.1061 0.4371 1.0
H H12 8 0.2141 0.6590 0.0697 1.0
H H13 8 0.2491 0.2302 0.4678 1.0
C C14 8 0.0272 0.6144 0.8644 1.0
C C15 8 0.0390 0.6373 0.9534 1.0
C C16 8 0.0714 0.6395 0.8184 1.0
C C17 8 0.0799 0.0327 0.1490 1.0
C C18 8 0.0943 0.6643 0.9037 1.0
C C19 8 0.1355 0.0602 0.1050 1.0
C C20 8 0.1436 0.0869 0.1888 1.0
C C21 8 0.1626 0.7232 0.2265 1.0
C C22 8 0.1867 0.7184 0.8118 1.0
C C23 8 0.1881 0.6932 0.1396 1.0
C C24 8 0.2071 0.2009 0.4386 1.0
C C25 8 0.2135 0.7417 0.8971 1.0
C C26 8 0.2405 0.6668 0.1848 1.0
C C27 8 0.2436 0.2315 0.3507 1.0
C C28 8 0.2497 0.6405 0.0998 1.0
N N29 8 0.2386 0.7460 0.2658 1.0
Cl Cl30 8 0.0598 0.5111 0.5551 1.0
O O31 8 0.0368 0.7440 0.2240 1.0
]
|
[0.285,0.207,0.314,0.195,0.228,0.232,0.535,0.287,0.231,0.514,0.14,0.245,0.281,0.451,0.913,0.465,0.252,0.224,0.32,0.21,1.0,0.69,0.583,0.564,0.383,0.36,0.344,0.336,0.323,0.308,0.303,0.292,0.225,0.207,0.205,0.201,0.2,0.188,0.183,0.18]
|
COD
|
2227017
|
C24H24Cl2MnN12
|
data_[Mn2H48C48N24Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5863]
_cell_length_b [21.9250]
_cell_length_c [8.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH24C24(N6Cl)2]
_chemical_formula_sum '[Mn2 H48 C48 N24 Cl4]'
_cell_volume [1392.7775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0501 0.6460 0.2805 1.0
H H2 4 0.0868 0.0609 0.9366 1.0
H H3 4 0.1170 0.6201 0.7809 1.0
H H4 4 0.1405 0.2020 0.4675 1.0
H H5 4 0.1671 0.5671 0.1229 1.0
H H6 4 0.1814 0.0504 0.6626 1.0
H H7 4 0.2205 0.6801 0.3990 1.0
H H8 4 0.2401 0.0939 0.0752 1.0
H H9 4 0.2486 0.7120 0.8790 1.0
H H10 4 0.2747 0.2059 0.0627 1.0
H H11 4 0.2913 0.5555 0.6185 1.0
H H12 4 0.3889 0.1476 0.3935 1.0
C C13 4 0.0630 0.6559 0.7309 1.0
C C14 4 0.0655 0.7350 0.2190 1.0
C C15 4 0.0892 0.2378 0.4153 1.0
C C16 4 0.0941 0.1528 0.9007 1.0
C C17 4 0.1420 0.7111 0.7899 1.0
C C18 4 0.1494 0.6748 0.2870 1.0
C C19 4 0.1687 0.2069 0.9731 1.0
C C20 4 0.1824 0.0921 0.9602 1.0
C C21 4 0.2619 0.5954 0.1344 1.0
C C22 4 0.2973 0.0561 0.7394 1.0
C C23 4 0.4192 0.5593 0.6402 1.0
C C24 4 0.4995 0.1398 0.3729 1.0
N N25 4 0.2711 0.6494 0.2037 1.0
N N26 4 0.3232 0.0754 0.8864 1.0
N N27 4 0.4061 0.5874 0.0838 1.0
N N28 4 0.4262 0.6794 0.2006 1.0
N N29 4 0.4590 0.0459 0.7160 1.0
N N30 4 0.4919 0.5781 0.5319 1.0
Cl Cl31 4 0.1599 0.0238 0.3400 1.0
]
|
[0.29,0.31,0.417,0.148,0.164,0.368,0.277,0.85,0.364,0.674,0.337,0.709,0.594,0.578,0.226,0.456,0.463,0.236,0.29,0.892,1.0,0.989,0.968,0.726,0.68,0.623,0.502,0.491,0.486,0.486,0.479,0.471,0.433,0.425,0.414,0.414,0.41,0.41,0.395,0.383]
|
COD
|
2014007
|
C8H13NO3
|
data_[H26C16N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0776]
_cell_length_b [8.6533]
_cell_length_c [10.7804]
_cell_angle_alpha [111.2609]
_cell_angle_beta [102.4370]
_cell_angle_gamma [93.5970]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C8NO3]
_chemical_formula_sum '[H26 C16 N2 O6]'
_cell_volume [425.8790]
_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 0.0435 0.0579 0.1294 1.0
H H1 2 0.0561 0.7477 0.3210 1.0
H H2 2 0.0763 0.8383 0.6592 1.0
H H3 2 0.1665 0.6307 0.1098 1.0
H H4 2 0.1694 0.6406 0.8025 1.0
H H5 2 0.2017 0.0318 0.4688 1.0
H H6 2 0.2304 0.0198 0.6878 1.0
H H7 2 0.2796 0.9949 0.9015 1.0
H H8 2 0.2940 0.4191 0.5059 1.0
H H9 2 0.3448 0.8042 0.1357 1.0
H H10 2 0.3495 0.0637 0.3611 1.0
H H11 2 0.3569 0.5159 0.8435 1.0
H H12 2 0.3810 0.7889 0.3509 1.0
C C13 2 0.0684 0.1939 0.9188 1.0
C C14 2 0.0729 0.9603 0.7014 1.0
C C15 2 0.0991 0.0124 0.8562 1.0
C C16 2 0.1796 0.7544 0.1508 1.0
C C17 2 0.1915 0.9987 0.3696 1.0
C C18 2 0.2053 0.8120 0.3056 1.0
C C19 2 0.3569 0.6126 0.8151 1.0
C C20 2 0.4331 0.5628 0.6796 1.0
N N21 2 0.2323 0.3107 0.0221 1.0
O O22 2 0.2551 0.4381 0.5814 1.0
O O23 2 0.3689 0.3694 0.3374 1.0
O O24 2 0.4635 0.2490 0.0796 1.0
]
|
[0.297,0.388,0.376,0.219,0.252,0.541,0.643,0.944,0.519,0.411,0.24,0.243,0.434,0.348,0.613,0.982,0.829,0.389,0.642,0.345,1.0,0.951,0.781,0.644,0.474,0.458,0.416,0.399,0.398,0.376,0.374,0.374,0.33,0.315,0.313,0.301,0.297,0.286,0.274,0.273]
|
COD
|
2233903
|
C16H20O5
|
data_[H40C32O10]
loop_
_atom_type_symbol
_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 [7.2645]
_cell_length_b [8.5771]
_cell_length_c [13.0931]
_cell_angle_alpha [88.3840]
_cell_angle_beta [76.3900]
_cell_angle_gamma [87.8140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C16O5]
_chemical_formula_sum '[H40 C32 O10]'
_cell_volume [792.1691]
_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 0.0240 0.1262 0.6649 1.0
H H1 2 0.0318 0.6739 0.9998 1.0
H H2 2 0.0491 0.3746 0.8823 1.0
H H3 2 0.0877 0.2050 0.9218 1.0
H H4 2 0.1179 0.8614 0.8580 1.0
H H5 2 0.1724 0.5199 0.5021 1.0
H H6 2 0.2166 0.6883 0.5312 1.0
H H7 2 0.2383 0.7723 0.7605 1.0
H H8 2 0.2482 0.2012 0.4780 1.0
H H9 2 0.2962 0.9384 0.7860 1.0
H H10 2 0.3021 0.2346 0.0921 1.0
H H11 2 0.3075 0.5423 0.5776 1.0
H H12 2 0.3887 0.2012 0.3669 1.0
H H13 2 0.3904 0.2691 0.7128 1.0
H H14 2 0.3939 0.0613 0.4460 1.0
H H15 2 0.4224 0.6442 0.3368 1.0
H H16 2 0.4230 0.4339 0.7530 1.0
H H17 2 0.4233 0.3843 0.0795 1.0
H H18 2 0.4399 0.8966 0.1064 1.0
H H19 2 0.4518 0.2516 0.1596 1.0
C C20 2 0.0029 0.7092 0.0709 1.0
C C21 2 0.0310 0.5798 0.6488 1.0
C C22 2 0.0602 0.1368 0.3168 1.0
C C23 2 0.0705 0.9452 0.7204 1.0
C C24 2 0.0787 0.3075 0.2958 1.0
C C25 2 0.1725 0.0557 0.3775 1.0
C C26 2 0.1759 0.5388 0.2250 1.0
C C27 2 0.1785 0.7605 0.0973 1.0
C C28 2 0.1914 0.8729 0.7871 1.0
C C29 2 0.1966 0.5828 0.5567 1.0
C C30 2 0.2125 0.3843 0.2125 1.0
C C31 2 0.2626 0.6793 0.1698 1.0
C C32 2 0.3133 0.1371 0.4210 1.0
C C33 2 0.3607 0.3067 0.1284 1.0
C C34 2 0.4249 0.7383 0.1933 1.0
C C35 2 0.4834 0.3368 0.7268 1.0
O O36 2 0.0241 0.5637 0.3103 1.0
O O37 2 0.0968 0.0927 0.7002 1.0
O O38 2 0.1552 0.9102 0.3976 1.0
O O39 2 0.2498 0.8863 0.0507 1.0
O O40 2 0.4981 0.1386 0.8529 1.0
]
|
[0.321,0.299,0.336,0.143,0.33,0.272,0.155,0.326,0.211,0.292,0.191,0.139,0.42,0.353,0.346,0.289,0.242,0.564,0.244,0.595,1.0,0.978,0.57,0.499,0.432,0.431,0.416,0.409,0.346,0.339,0.323,0.29,0.28,0.279,0.238,0.232,0.225,0.214,0.213,0.203]
|
COD
|
1546731
|
C16H32Ag2Cl2S4
|
data_[Ag2H32C16S4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1921]
_cell_length_b [9.9443]
_cell_length_c [10.3761]
_cell_angle_alpha [114.7100]
_cell_angle_beta [102.1210]
_cell_angle_gamma [92.2390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH16C8S2Cl]
_chemical_formula_sum '[Ag2 H32 C16 S4 Cl2]'
_cell_volume [561.6608]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.2992 0.3929 0.0179 1.0
H H1 2 0.0119 0.8012 0.5287 1.0
H H2 2 0.0178 0.3779 0.5581 1.0
H H3 2 0.0342 0.1489 0.0798 1.0
H H4 2 0.0765 0.1561 0.2412 1.0
H H5 2 0.0781 0.6281 0.2455 1.0
H H6 2 0.2210 0.7838 0.3695 1.0
H H7 2 0.2843 0.9828 0.1408 1.0
H H8 2 0.2860 0.0636 0.5759 1.0
H H9 2 0.3298 0.6512 0.7390 1.0
H H10 2 0.3404 0.8880 0.7923 1.0
H H11 2 0.3501 0.0608 0.0444 1.0
H H12 2 0.3599 0.3845 0.7098 1.0
H H13 2 0.3729 0.2756 0.5462 1.0
H H14 2 0.3803 0.6332 0.5872 1.0
H H15 2 0.4620 0.8732 0.6662 1.0
H H16 2 0.4641 0.1706 0.7270 1.0
C C17 2 0.0462 0.2851 0.5683 1.0
C C18 2 0.0682 0.7285 0.3204 1.0
C C19 2 0.1488 0.1726 0.1715 1.0
C C20 2 0.2946 0.2885 0.6236 1.0
C C21 2 0.3137 0.1602 0.6646 1.0
C C22 2 0.3284 0.0802 0.1422 1.0
C C23 2 0.4372 0.6830 0.6951 1.0
C C24 2 0.4662 0.8485 0.7497 1.0
S S25 2 0.1020 0.1702 0.7645 1.0
S S26 2 0.2882 0.3662 0.2509 1.0
Cl Cl27 2 0.2644 0.6363 0.9918 1.0
]
|
[0.424,0.472,0.436,0.393,0.448,0.438,0.283,0.321,0.438,0.348,0.574,0.582,0.35,0.331,0.558,0.294,0.308,0.321,0.301,0.509,1.0,0.841,0.787,0.777,0.748,0.728,0.7,0.686,0.679,0.658,0.641,0.62,0.595,0.58,0.577,0.577,0.527,0.488,0.482,0.466]
|
COD
|
2228010
|
C11H10N4O4S
|
data_[H40C44S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8740]
_cell_length_b [12.5840]
_cell_length_c [14.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11S(NO)4]
_chemical_formula_sum '[H40 C44 S4 N16 O16]'
_cell_volume [1244.3377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0723 0.5236 0.2472 1.0
H H1 4 0.1101 0.1245 0.4892 1.0
H H2 4 0.1250 0.6276 0.1965 1.0
H H3 4 0.1686 0.1936 0.9839 1.0
H H4 4 0.2437 0.1342 0.7702 1.0
H H5 4 0.2999 0.5460 0.2445 1.0
H H6 4 0.3045 0.0340 0.1845 1.0
H H7 4 0.3068 0.1836 0.2651 1.0
H H8 4 0.3179 0.6270 0.6449 1.0
H H9 4 0.3861 0.5631 0.0153 1.0
C C10 4 0.1484 0.1640 0.5454 1.0
C C11 4 0.1580 0.5525 0.2099 1.0
C C12 4 0.1681 0.1119 0.6301 1.0
C C13 4 0.1836 0.2283 0.0419 1.0
C C14 4 0.2279 0.1688 0.7121 1.0
C C15 4 0.2414 0.1712 0.1246 1.0
C C16 4 0.2650 0.2227 0.2089 1.0
C C17 4 0.2792 0.5076 0.5582 1.0
C C18 4 0.3227 0.6784 0.9157 1.0
C C19 4 0.3300 0.6950 0.5333 1.0
C C20 4 0.3632 0.6368 0.0031 1.0
S S21 4 0.2853 0.6857 0.4143 1.0
N N22 4 0.2772 0.0599 0.1286 1.0
N N23 4 0.3069 0.6235 0.8326 1.0
N N24 4 0.3222 0.6109 0.5890 1.0
N N25 4 0.3682 0.7086 0.0708 1.0
O O26 4 0.1240 0.0053 0.6246 1.0
O O27 4 0.2503 0.0154 0.9757 1.0
O O28 4 0.2527 0.6751 0.7590 1.0
O O29 4 0.3467 0.5268 0.8341 1.0
]
|
[0.299,0.309,0.479,0.605,0.227,0.435,0.378,0.893,0.22,0.362,0.447,0.86,0.621,0.961,0.598,0.616,0.453,0.488,0.667,0.572,1.0,0.837,0.659,0.439,0.428,0.384,0.329,0.315,0.311,0.307,0.291,0.273,0.268,0.263,0.258,0.244,0.236,0.235,0.224,0.223]
|
COD
|
2222368
|
C21H16N4O5
|
data_[H64C84N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8700]
_cell_length_b [12.5090]
_cell_length_c [26.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C21N4O5]
_chemical_formula_sum '[H64 C84 N16 O20]'
_cell_volume [1936.4989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0386 0.6814 0.5058 1.0
H H1 4 0.1439 0.5355 0.7181 1.0
H H2 4 0.1459 0.0165 0.4415 1.0
H H3 4 0.1507 0.1882 0.6373 1.0
H H4 4 0.1955 0.6741 0.4227 1.0
H H5 4 0.2142 0.1665 0.5532 1.0
H H6 4 0.2441 0.6959 0.2586 1.0
H H7 4 0.2548 0.6404 0.1743 1.0
H H8 4 0.2716 0.2066 0.9489 1.0
H H9 4 0.2725 0.0405 0.1047 1.0
H H10 4 0.3141 0.5608 0.5335 1.0
H H11 4 0.3178 0.1037 0.8786 1.0
H H12 4 0.3215 0.5158 0.7997 1.0
H H13 4 0.3965 0.5445 0.8853 1.0
H H14 4 0.4090 0.2195 0.1915 1.0
H H15 4 0.4578 0.7351 0.9766 1.0
C C16 4 0.0231 0.6416 0.5350 1.0
C C17 4 0.0249 0.0644 0.3033 1.0
C C18 4 0.0275 0.0203 0.8796 1.0
C C19 4 0.0303 0.5767 0.2511 1.0
C C20 4 0.0604 0.5431 0.3337 1.0
C C21 4 0.0714 0.5842 0.1119 1.0
C C22 4 0.1176 0.0290 0.4069 1.0
C C23 4 0.1235 0.6029 0.1628 1.0
C C24 4 0.1602 0.5088 0.5939 1.0
C C25 4 0.1621 0.1555 0.9385 1.0
C C26 4 0.1853 0.5695 0.5512 1.0
C C27 4 0.1888 0.0945 0.8962 1.0
C C28 4 0.2004 0.6273 0.3254 1.0
C C29 4 0.2202 0.0095 0.3220 1.0
C C30 4 0.2650 0.5077 0.8733 1.0
C C31 4 0.2821 0.2164 0.6252 1.0
C C32 4 0.3201 0.2030 0.5750 1.0
C C33 4 0.3271 0.7015 0.4104 1.0
C C34 4 0.3635 0.6872 0.3597 1.0
C C35 4 0.4372 0.2288 0.1578 1.0
C C36 4 0.4843 0.7441 0.9427 1.0
N N37 4 0.0446 0.0147 0.2129 1.0
N N38 4 0.1754 0.6462 0.2738 1.0
N N39 4 0.2321 0.6234 0.0763 1.0
N N40 4 0.4940 0.1566 0.7776 1.0
O O41 4 0.1968 0.5963 0.0318 1.0
O O42 4 0.2948 0.6720 0.7275 1.0
O O43 4 0.3684 0.2332 0.7811 1.0
O O44 4 0.3866 0.6812 0.0922 1.0
O O45 4 0.4306 0.0639 0.7778 1.0
]
|
[0.231,0.318,0.248,0.224,0.25,0.236,0.296,0.292,0.235,0.238,0.364,0.281,0.551,0.425,0.342,0.248,0.444,0.291,0.368,0.548,1.0,0.662,0.606,0.486,0.45,0.38,0.369,0.305,0.27,0.253,0.246,0.23,0.224,0.218,0.202,0.2,0.187,0.179,0.171,0.171]
|
COD
|
2208718
|
C17H24N2O4
|
data_[H96C68N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.9409]
_cell_length_b [20.9722]
_cell_length_c [8.4392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H24C17(NO2)2]
_chemical_formula_sum '[H96 C68 N8 O16]'
_cell_volume [1759.4259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0792 0.5398 1.0
H H1 4 0.0058 0.2350 0.7072 0.2
H H2 4 0.0068 0.6507 0.0911 1.0
H H3 4 0.0092 0.1762 0.8280 0.2
H H4 4 0.0143 0.8051 0.7470 1.0
H H5 4 0.0270 0.7238 0.4890 1.0
H H6 4 0.0331 0.7889 0.2906 0.8
H H7 4 0.0337 0.9098 0.6162 1.0
H H8 4 0.0650 0.0635 0.2505 1.0
H H9 4 0.0665 0.7949 0.9246 1.0
H H10 4 0.0711 0.1676 0.3928 1.0
H H11 4 0.0755 0.9712 0.7173 1.0
H H12 4 0.0851 0.2229 0.6652 0.8
H H13 4 0.0925 0.1635 0.7839 0.8
H H14 4 0.1082 0.6852 0.9713 1.0
H H15 4 0.1249 0.6104 0.4181 1.0
H H16 4 0.1271 0.9616 0.0001 1.0
H H17 4 0.1295 0.1862 0.7045 0.2
H H18 4 0.1408 0.8932 0.0828 1.0
H H19 4 0.1534 0.6714 0.1500 1.0
H H20 4 0.1696 0.4418 0.4375 1.0
H H21 4 0.1756 0.5613 0.5505 1.0
H H22 4 0.1854 0.4544 0.0238 1.0
H H23 4 0.2006 0.9750 0.4000 1.0
H H24 4 0.2052 0.8058 0.6290 1.0
H H25 4 0.2067 0.4142 0.8647 1.0
H H26 4 0.2235 0.1139 0.9814 1.0
C C27 4 0.0103 0.6394 0.6831 1.0
C C28 4 0.0194 0.4030 0.3045 1.0
C C29 4 0.0199 0.8242 0.8528 1.0
C C30 4 0.0293 0.9300 0.7208 1.0
C C31 4 0.0641 0.2080 0.7725 1.0
C C32 4 0.0894 0.9185 0.0061 1.0
C C33 4 0.0935 0.3237 0.1167 1.0
C C34 4 0.0975 0.8869 0.8433 1.0
C C35 4 0.1013 0.6552 0.0600 1.0
C C36 4 0.1094 0.4990 0.8272 1.0
C C37 4 0.1375 0.2487 0.8921 1.0
C C38 4 0.1510 0.4115 0.3568 1.0
C C39 4 0.1561 0.5913 0.0103 1.0
C C40 4 0.1830 0.6051 0.5110 1.0
C C41 4 0.2089 0.4570 0.9112 1.0
C C42 4 0.2249 0.3312 0.1725 1.0
C C43 4 0.2443 0.8759 0.7917 1.0
N N44 4 0.0554 0.2808 0.9951 1.0
N N45 4 0.0884 0.5619 0.8812 1.0
O O46 4 0.0441 0.4803 0.7138 1.0
O O47 4 0.1416 0.6490 0.6336 1.0
O O48 4 0.2390 0.7526 0.3937 1.0
O O49 4 0.2480 0.0672 0.5754 1.0
]
|
[0.302,0.624,0.238,0.509,0.335,0.382,0.249,0.749,0.984,0.478,0.109,0.252,0.413,0.325,0.444,0.401,0.367,0.747,0.256,0.616,1.0,0.484,0.454,0.368,0.363,0.346,0.237,0.217,0.21,0.204,0.196,0.183,0.178,0.164,0.16,0.14,0.128,0.126,0.11,0.103]
|
COD
|
2016291
|
C21H15FO2
|
data_[H60C84O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2869]
_cell_length_b [5.9407]
_cell_length_c [37.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21O2F]
_chemical_formula_sum '[H60 C84 O8 F4]'
_cell_volume [1589.8980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0789 0.0600 0.7819 1.0
H H1 4 0.1072 0.5010 0.1772 1.0
H H2 4 0.1095 0.5530 0.1015 1.0
H H3 4 0.1316 0.6190 0.0396 1.0
H H4 4 0.1430 0.5800 0.3750 1.0
H H5 4 0.1887 0.0060 0.9377 1.0
H H6 4 0.1959 0.6650 0.6459 1.0
H H7 4 0.2277 0.6720 0.7407 1.0
H H8 4 0.2928 0.6680 0.9898 1.0
H H9 4 0.3111 0.1810 0.1271 1.0
H H10 4 0.3253 0.2500 0.5643 1.0
H H11 4 0.3656 0.0680 0.4456 1.0
H H12 4 0.4124 0.1000 0.6984 1.0
H H13 4 0.4137 0.2090 0.8947 1.0
H H14 4 0.4770 0.0580 0.2300 1.0
C C15 4 0.0068 0.7240 0.3040 1.0
C C16 4 0.0252 0.0270 0.2151 1.0
C C17 4 0.1362 0.1372 0.6898 1.0
C C18 4 0.1538 0.6971 0.0941 1.0
C C19 4 0.1686 0.7340 0.0575 1.0
C C20 4 0.2014 0.7264 0.3799 1.0
C C21 4 0.2056 0.5323 0.7277 1.0
C C22 4 0.2070 0.6378 0.6194 1.0
C C23 4 0.2270 0.6456 0.4455 1.0
C C24 4 0.2299 0.6407 0.8507 1.0
C C25 4 0.2325 0.5595 0.5463 1.0
C C26 4 0.2410 0.5037 0.5074 1.0
C C27 4 0.2502 0.7006 0.9157 1.0
C C28 4 0.2558 0.6866 0.4810 1.0
C C29 4 0.2725 0.0661 0.1086 1.0
C C30 4 0.2830 0.1061 0.0723 1.0
C C31 4 0.3113 0.0673 0.3574 1.0
C C32 4 0.3159 0.2002 0.7026 1.0
C C33 4 0.3296 0.0127 0.4214 1.0
C C34 4 0.3502 0.1023 0.2211 1.0
C C35 4 0.3608 0.1451 0.3924 1.0
O O36 4 0.1903 0.7175 0.8153 1.0
O O37 4 0.2383 0.1937 0.9980 1.0
F F38 4 0.3431 0.1968 0.3288 1.0
]
|
[0.351,0.367,0.251,0.214,0.363,0.269,0.232,0.363,0.294,0.286,0.217,0.217,0.213,0.722,0.162,0.367,0.223,0.513,0.294,0.467,1.0,0.674,0.621,0.485,0.443,0.402,0.335,0.328,0.313,0.293,0.238,0.236,0.236,0.213,0.211,0.21,0.19,0.185,0.174,0.173]
|
COD
|
2013748
|
C20H10F12N2O4Zn
|
data_[Zn4H40C80N8O16F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [8.0612]
_cell_length_b [8.0612]
_cell_length_c [36.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [ZnH10C20N2(OF3)4]
_chemical_formula_sum '[Zn4 H40 C80 N8 O16 F48]'
_cell_volume [2381.4950]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0715 0.9285 0.2500 1.0
H H1 8 0.0174 0.6646 0.4953 1.0
H H2 8 0.0312 0.3115 0.2448 1.0
H H3 8 0.0330 0.0364 0.8647 1.0
H H4 8 0.0904 0.3520 0.5344 1.0
H H5 8 0.1206 0.8439 0.0336 1.0
C C6 8 0.0020 0.0513 0.8396 1.0
C C7 8 0.0216 0.8626 0.0196 1.0
C C8 8 0.0437 0.1259 0.6739 1.0
C C9 8 0.0835 0.7190 0.7471 1.0
C C10 8 0.0885 0.1669 0.8192 1.0
C C11 8 0.0964 0.3014 0.9972 1.0
C C12 8 0.1038 0.2550 0.5195 1.0
C C13 8 0.1637 0.2118 0.6482 1.0
C C14 8 0.2275 0.2602 0.8384 1.0
C C15 4 0.0040 0.0040 0.0000 1.0
C C16 4 0.1357 0.1357 0.0000 1.0
N N17 4 0.1206 0.8794 0.7500 1.0
N N18 4 0.2406 0.2406 0.5000 1.0
O O19 8 0.0488 0.1809 0.7055 1.0
O O20 8 0.0736 0.2042 0.7867 1.0
F F21 8 0.0842 0.7213 0.5829 1.0
F F22 8 0.1300 0.6636 0.4023 1.0
F F23 8 0.1304 0.7215 0.9255 1.0
F F24 8 0.1435 0.1754 0.6136 1.0
F F25 8 0.1609 0.3180 0.3441 1.0
F F26 8 0.2388 0.2409 0.1268 1.0
]
|
[0.237,0.325,0.215,0.173,0.268,0.445,0.35,0.133,0.204,0.276,0.501,0.276,0.501,0.673,0.245,0.73,0.449,0.449,0.469,0.469,1.0,0.72,0.685,0.554,0.282,0.261,0.248,0.208,0.187,0.141,0.141,0.14,0.139,0.139,0.127,0.108,0.104,0.102,0.1,0.099]
|
COD
|
2214945
|
C10H12N2O
|
data_[H24C20N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2100]
_cell_length_b [8.8380]
_cell_length_c [11.5300]
_cell_angle_alpha [111.4190]
_cell_angle_beta [91.9160]
_cell_angle_gamma [91.1390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C10N2O]
_chemical_formula_sum '[H24 C20 N4 O2]'
_cell_volume [493.6725]
_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 0.0147 0.9672 0.1003 1.0
H H1 2 0.0703 0.8243 0.7107 1.0
H H2 2 0.0842 0.4834 0.8924 1.0
H H3 2 0.0980 0.0440 0.3131 1.0
H H4 2 0.1256 0.1594 0.8553 1.0
H H5 2 0.1529 0.6976 0.2973 1.0
H H6 2 0.2820 0.0242 0.8809 1.0
H H7 2 0.3204 0.2343 0.1205 1.0
H H8 2 0.3307 0.4626 0.5640 1.0
H H9 2 0.3550 0.8688 0.4581 1.0
H H10 2 0.3581 0.3404 0.3357 1.0
H H11 2 0.3992 0.6788 0.9927 1.0
C C12 2 0.0300 0.6734 0.3451 1.0
C C13 2 0.0709 0.9361 0.7153 1.0
C C14 2 0.1205 0.0485 0.8502 1.0
C C15 2 0.1727 0.4508 0.7172 1.0
C C16 2 0.1970 0.5178 0.8455 1.0
C C17 2 0.2668 0.9581 0.6298 1.0
C C18 2 0.3428 0.5058 0.6507 1.0
C C19 2 0.3860 0.6354 0.9060 1.0
C C20 2 0.4481 0.3126 0.1610 1.0
C C21 2 0.4699 0.3766 0.2894 1.0
N N22 2 0.0417 0.7485 0.4628 1.0
N N23 2 0.2421 0.8606 0.5084 1.0
O O24 2 0.4450 0.0595 0.6667 1.0
]
|
[0.291,0.243,0.207,0.253,0.309,0.599,0.179,0.406,0.24,0.092,0.468,0.264,0.348,0.504,0.214,0.419,0.184,0.316,0.433,0.547,1.0,0.253,0.154,0.13,0.098,0.098,0.083,0.082,0.082,0.074,0.072,0.069,0.061,0.056,0.056,0.055,0.051,0.05,0.048,0.048]
|
COD
|
2217983
|
C9H11FN2O3
|
data_[H22C18N4O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4879]
_cell_length_b [9.3702]
_cell_length_c [9.9794]
_cell_angle_alpha [103.4700]
_cell_angle_beta [100.2040]
_cell_angle_gamma [104.0850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C9N2O3F]
_chemical_formula_sum '[H22 C18 N4 O6 F2]'
_cell_volume [468.9377]
_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 0.0015 0.8099 0.1450 1.0
H H1 2 0.1349 0.9693 0.3864 1.0
H H2 2 0.1534 0.9094 0.0584 1.0
H H3 2 0.2115 0.1034 0.3136 1.0
H H4 2 0.2478 0.9187 0.6908 1.0
H H5 2 0.3130 0.4864 0.8646 1.0
H H6 2 0.3183 0.0414 0.8439 1.0
H H7 2 0.3906 0.4089 0.3556 1.0
H H8 2 0.4155 0.0936 0.4447 1.0
H H9 2 0.4343 0.8990 0.8235 1.0
H H10 2 0.4364 0.8564 0.3022 1.0
C C11 2 0.0440 0.4285 0.6849 1.0
C C12 2 0.1490 0.3467 0.1703 1.0
C C13 2 0.1651 0.5081 0.8187 1.0
C C14 2 0.1692 0.8416 0.1201 1.0
C C15 2 0.1798 0.5440 0.3929 1.0
C C16 2 0.2244 0.7016 0.0393 1.0
C C17 2 0.2765 0.0336 0.3594 1.0
C C18 2 0.3816 0.9315 0.2562 1.0
C C19 2 0.3838 0.9734 0.7786 1.0
N N20 2 0.0774 0.6240 0.8932 1.0
N N21 2 0.2565 0.4308 0.3120 1.0
O O22 2 0.2469 0.2575 0.1095 1.0
O O23 2 0.2928 0.6118 0.5181 1.0
O O24 2 0.3841 0.6468 0.0888 1.0
F F25 2 0.1317 0.3191 0.6129 1.0
]
|
[0.334,0.27,0.261,0.513,0.46,0.315,0.548,0.422,0.615,0.899,0.695,0.401,0.386,0.625,0.113,0.431,0.929,0.191,0.22,0.342,1.0,0.333,0.312,0.215,0.2,0.193,0.193,0.177,0.158,0.156,0.152,0.151,0.15,0.144,0.14,0.129,0.125,0.12,0.119,0.118]
|
COD
|
2201083
|
C13H12BF4N
|
data_[B4H48C52N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9727]
_cell_length_b [15.0820]
_cell_length_c [15.3474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH12C13NF4]
_chemical_formula_sum '[B4 H48 C52 N4 F16]'
_cell_volume [1290.7204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0787 0.5634 0.3484 1.0
H H1 4 0.0160 0.1300 0.6540 1.0
H H2 4 0.0350 0.2470 0.5600 1.0
H H3 4 0.1780 0.6220 0.6740 1.0
H H4 4 0.2100 0.1340 0.0420 1.0
H H5 4 0.2310 0.7500 0.7660 1.0
H H6 4 0.2870 0.0090 0.6810 1.0
H H7 4 0.2890 0.0900 0.9620 1.0
H H8 4 0.3138 0.1592 0.3548 1.0
H H9 4 0.3640 0.6100 0.5630 1.0
H H10 4 0.4010 0.6321 0.9800 1.0
H H11 4 0.4175 0.5156 0.8835 1.0
H H12 4 0.4920 0.1430 0.2470 1.0
C C13 4 0.1337 0.1283 0.6260 1.0
C C14 4 0.1450 0.1994 0.5727 1.0
C C15 4 0.2818 0.6674 0.6659 1.0
C C16 4 0.2942 0.0590 0.6423 1.0
C C17 4 0.3213 0.7420 0.7217 1.0
C C18 4 0.3223 0.2024 0.5328 1.0
C C19 4 0.3492 0.2201 0.9804 1.0
C C20 4 0.3899 0.6595 0.6007 1.0
C C21 4 0.4146 0.2002 0.3502 1.0
C C22 4 0.4591 0.2264 0.9086 1.0
C C23 4 0.4703 0.0612 0.6029 1.0
C C24 4 0.4742 0.6930 0.2146 1.0
C C25 4 0.4837 0.1322 0.5489 1.0
N N26 4 0.2824 0.1422 0.9982 1.0
F F27 4 0.0102 0.0455 0.2439 1.0
F F28 4 0.0962 0.0494 0.1138 1.0
F F29 4 0.1529 0.6500 0.3655 1.0
F F30 4 0.2732 0.5108 0.3932 1.0
]
|
[0.265,0.245,0.339,0.221,0.511,0.427,0.223,0.262,0.218,0.345,0.24,0.257,0.22,0.393,0.44,0.536,0.435,0.297,0.618,0.271,1.0,0.627,0.487,0.323,0.3,0.288,0.265,0.264,0.249,0.244,0.24,0.226,0.217,0.183,0.155,0.152,0.13,0.129,0.111,0.108]
|
COD
|
2235430
|
C11H8FNO
|
data_[H16C22N2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8957]
_cell_length_b [10.7053]
_cell_length_c [11.1421]
_cell_angle_alpha [99.1670]
_cell_angle_beta [95.9510]
_cell_angle_gamma [98.6990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C11NOF]
_chemical_formula_sum '[H16 C22 N2 O2 F2]'
_cell_volume [449.5616]
_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 0.0594 0.6185 0.6895 1.0
H H1 2 0.0862 0.9039 0.4184 1.0
H H2 2 0.1716 0.5373 0.8678 1.0
H H3 2 0.1750 0.7653 0.2396 1.0
H H4 2 0.2590 0.1232 0.9710 1.0
H H5 2 0.3870 0.0399 0.1469 1.0
H H6 2 0.4169 0.5845 0.3074 1.0
H H7 2 0.4618 0.6192 0.5350 1.0
C C8 2 0.1941 0.6710 0.7580 1.0
C C9 2 0.2207 0.7540 0.3204 1.0
C C10 2 0.2390 0.8562 0.6428 1.0
C C11 2 0.2594 0.7861 0.5232 1.0
C C12 2 0.2626 0.6218 0.8636 1.0
C C13 2 0.3239 0.7977 0.7529 1.0
C C14 2 0.3545 0.6531 0.3577 1.0
C C15 2 0.3794 0.6726 0.4847 1.0
C C16 2 0.3978 0.1742 0.0395 1.0
C C17 2 0.4675 0.7004 0.9615 1.0
C C18 2 0.4731 0.1253 0.1447 1.0
N N19 2 0.1668 0.8336 0.4196 1.0
O O20 2 0.1574 0.9642 0.6575 1.0
F F21 2 0.4612 0.3473 0.9343 1.0
]
|
[0.291,0.189,0.308,0.289,0.263,0.26,0.444,0.308,0.499,0.259,0.342,0.32,0.296,0.347,0.218,0.423,0.488,0.501,0.553,0.283,1.0,0.598,0.538,0.53,0.481,0.405,0.342,0.33,0.328,0.245,0.245,0.239,0.235,0.213,0.197,0.194,0.189,0.18,0.14,0.133]
|
COD
|
2008637
|
C16H22N2O3
|
data_[H88C64N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.2110]
_cell_length_b [9.2540]
_cell_length_c [20.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C16N2O3]
_chemical_formula_sum '[H88 C64 N8 O12]'
_cell_volume [1585.1146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0125 0.9459 0.9749 1.0
H H1 4 0.0145 0.4859 0.0661 1.0
H H2 4 0.0195 0.2943 0.6237 1.0
H H3 4 0.0217 0.2885 0.9400 1.0
H H4 4 0.0240 0.1217 0.2952 1.0
H H5 4 0.0292 0.8500 0.2394 1.0
H H6 4 0.0664 0.4398 0.9111 1.0
H H7 4 0.0794 0.3272 0.0725 1.0
H H8 4 0.0797 0.8929 0.6887 1.0
H H9 4 0.0863 0.0613 0.8745 1.0
H H10 4 0.0955 0.0269 0.1600 1.0
H H11 4 0.1198 0.1568 0.6428 1.0
H H12 4 0.1362 0.0824 0.0535 1.0
H H13 4 0.1549 0.2574 0.4975 1.0
H H14 4 0.1680 0.0786 0.8070 1.0
H H15 4 0.1908 0.1978 0.3905 1.0
H H16 4 0.1932 0.3272 0.8238 1.0
H H17 4 0.2023 0.4555 0.0646 1.0
H H18 4 0.2045 0.3361 0.9351 1.0
H H19 4 0.2070 0.4955 0.2606 1.0
H H20 4 0.2092 0.3042 0.6311 1.0
H H21 4 0.2310 0.8908 0.3693 1.0
C C22 4 0.0044 0.4237 0.4821 1.0
C C23 4 0.0402 0.7399 0.7566 1.0
C C24 4 0.0463 0.9710 0.1284 1.0
C C25 4 0.0495 0.3550 0.3542 1.0
C C26 4 0.0524 0.7898 0.6881 1.0
C C27 4 0.0682 0.3174 0.2836 1.0
C C28 4 0.0701 0.0049 0.0648 1.0
C C29 4 0.0998 0.3407 0.9147 1.0
C C30 4 0.1003 0.4265 0.0829 1.0
C C31 4 0.1027 0.3107 0.4658 1.0
C C32 4 0.1105 0.2735 0.8479 1.0
C C33 4 0.1119 0.2598 0.6473 1.0
C C34 4 0.1248 0.2755 0.4015 1.0
C C35 4 0.1633 0.1162 0.8499 1.0
C C36 4 0.2183 0.3911 0.2539 1.0
C C37 4 0.2236 0.3647 0.1825 1.0
N N38 4 0.1345 0.6553 0.7864 1.0
N N39 4 0.1800 0.7156 0.6522 1.0
O O40 4 0.0885 0.1667 0.2729 1.0
O O41 4 0.0928 0.2958 0.7139 1.0
O O42 4 0.1072 0.4429 0.1520 1.0
]
|
[0.263,0.213,0.445,0.24,0.233,0.249,0.245,0.326,0.218,0.344,0.185,0.186,0.376,0.49,0.544,0.354,0.26,0.337,0.549,0.35,1.0,0.717,0.639,0.498,0.481,0.458,0.457,0.391,0.377,0.256,0.249,0.249,0.246,0.244,0.233,0.223,0.195,0.19,0.183,0.173]
|
COD
|
2202721
|
C11H13Cl2NO4
|
data_[H104C88N8Cl16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2630]
_cell_length_b [6.8000]
_cell_length_c [22.8320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C11N(ClO2)2]
_chemical_formula_sum '[H104 C88 N8 Cl16 O32]'
_cell_volume [2505.5309]
_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 0.0071 0.0090 0.8723 1.0
H H1 8 0.0211 0.1090 0.0813 1.0
H H2 8 0.0436 0.2910 0.1683 1.0
H H3 8 0.0716 0.1980 0.5990 1.0
H H4 8 0.0770 0.4910 0.0424 1.0
H H5 8 0.0776 0.0590 0.2467 1.0
H H6 8 0.0934 0.2670 0.6938 1.0
H H7 8 0.1270 0.2720 0.1591 1.0
H H8 8 0.1382 0.0580 0.6102 1.0
H H9 8 0.1480 0.2230 0.2676 1.0
H H10 8 0.1757 0.2980 0.6814 1.0
H H11 8 0.1985 0.1220 0.7756 1.0
H H12 8 0.2228 0.0030 0.2262 1.0
C C13 8 0.0379 0.0553 0.1224 1.0
C C14 8 0.0817 0.2062 0.1712 1.0
C C15 8 0.1025 0.4359 0.9490 1.0
C C16 8 0.1196 0.1136 0.2362 1.0
C C17 8 0.1360 0.4200 0.9022 1.0
C C18 8 0.1365 0.2011 0.6852 1.0
C C19 8 0.1611 0.4848 0.0142 1.0
C C20 8 0.1775 0.0509 0.7348 1.0
C C21 8 0.2207 0.0047 0.0194 1.0
C C22 8 0.2211 0.4453 0.9134 1.0
C C23 8 0.2432 0.4895 0.5286 1.0
N N24 8 0.0964 0.1059 0.6224 1.0
Cl Cl25 8 0.0715 0.3769 0.8257 1.0
Cl Cl26 8 0.1936 0.0718 0.3965 1.0
O O27 8 0.0278 0.4152 0.9437 1.0
O O28 8 0.1264 0.4966 0.5571 1.0
O O29 8 0.1476 0.0208 0.5101 1.0
O O30 8 0.2466 0.0672 0.1268 1.0
]
|
[0.229,0.763,0.245,0.456,0.459,0.535,0.232,0.718,0.465,0.382,0.558,0.454,0.942,0.926,0.492,0.17,0.68,0.656,0.317,0.265,1.0,0.56,0.452,0.359,0.35,0.334,0.296,0.274,0.261,0.246,0.244,0.223,0.22,0.207,0.184,0.183,0.183,0.181,0.177,0.176]
|
COD
|
2236737
|
C13H16Cl3InN2OS
|
data_[In4H64C52S4N8Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0169]
_cell_length_b [8.5548]
_cell_length_c [15.9964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InH16C13SN2Cl3O]
_chemical_formula_sum '[In4 H64 C52 S4 N8 Cl12 O4]'
_cell_volume [1778.1882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.2693 0.7125 0.0694 1.0
H H1 4 0.0300 0.5753 0.3068 1.0
H H2 4 0.0467 0.1820 0.8421 1.0
H H3 4 0.0545 0.6644 0.8342 1.0
H H4 4 0.0557 0.6185 0.9291 1.0
H H5 4 0.1262 0.2486 0.9707 1.0
H H6 4 0.1589 0.6247 0.8835 1.0
H H7 4 0.1722 0.2065 0.5954 1.0
H H8 4 0.2373 0.1651 0.7304 1.0
H H9 4 0.3095 0.1284 0.3069 1.0
H H10 4 0.3156 0.6122 0.7448 1.0
H H11 4 0.3473 0.1042 0.8843 1.0
H H12 4 0.4232 0.0472 0.8181 1.0
H H13 4 0.4398 0.1708 0.0745 1.0
H H14 4 0.4648 0.0855 0.9098 1.0
H H15 4 0.4752 0.2262 0.1651 1.0
H H16 4 0.4879 0.1626 0.5885 1.0
C C17 4 0.0639 0.5474 0.3575 1.0
C C18 4 0.0727 0.1049 0.8785 1.0
C C19 4 0.0925 0.6719 0.8873 1.0
C C20 4 0.1050 0.6636 0.4106 1.0
C C21 4 0.1207 0.1444 0.9544 1.0
C C22 4 0.1608 0.0271 0.0064 1.0
C C23 4 0.2017 0.2113 0.1264 1.0
C C24 4 0.2065 0.0631 0.0914 1.0
C C25 4 0.2403 0.2359 0.2066 1.0
C C26 4 0.2834 0.1141 0.2520 1.0
C C27 4 0.2870 0.5289 0.7141 1.0
C C28 4 0.4079 0.0435 0.8761 1.0
C C29 4 0.4901 0.2307 0.1071 1.0
S S30 4 0.3865 0.6529 0.4056 1.0
N N31 4 0.1563 0.6250 0.4834 1.0
N N32 4 0.2514 0.5551 0.6354 1.0
Cl Cl33 4 0.1222 0.6055 0.1369 1.0
Cl Cl34 4 0.3019 0.0044 0.4764 1.0
Cl Cl35 4 0.4073 0.6368 0.1719 1.0
O O36 4 0.3781 0.6411 0.5008 1.0
]
|
[0.231,0.431,0.37,0.138,0.123,0.544,0.37,0.363,0.169,0.169,0.352,0.443,0.325,0.352,0.38,0.275,0.708,0.321,0.464,0.568,1.0,0.924,0.852,0.801,0.766,0.651,0.601,0.597,0.525,0.502,0.494,0.469,0.467,0.451,0.434,0.43,0.423,0.423,0.418,0.404]
|
COD
|
2201239
|
C11H12N4
|
data_[H48C44N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4160]
_cell_length_b [13.3440]
_cell_length_c [13.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11N4]
_chemical_formula_sum '[H48 C44 N16]'
_cell_volume [1101.0915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0909 0.6164 0.5740 1.0
H H1 4 0.1551 0.1396 0.2221 1.0
H H2 4 0.1771 0.2399 0.2901 1.0
H H3 4 0.1939 0.5657 0.5085 1.0
H H4 4 0.2374 0.5225 0.6310 1.0
H H5 4 0.2379 0.7233 0.0663 1.0
H H6 4 0.2396 0.2363 0.1927 1.0
H H7 4 0.3623 0.1630 0.9877 1.0
H H8 4 0.4300 0.6652 0.7316 1.0
H H9 4 0.4320 0.5972 0.4514 1.0
H H10 4 0.4702 0.1168 0.8369 1.0
H H11 4 0.4763 0.6707 0.3734 1.0
C C12 4 0.0393 0.5549 0.8088 1.0
C C13 4 0.2126 0.6024 0.9133 1.0
C C14 4 0.2144 0.5826 0.5854 1.0
C C15 4 0.2380 0.1993 0.2552 1.0
C C16 4 0.2400 0.0490 0.5209 1.0
C C17 4 0.3125 0.5514 0.0199 1.0
C C18 4 0.3743 0.7484 0.5857 1.0
C C19 4 0.3748 0.7424 0.4709 1.0
C C20 4 0.4056 0.6508 0.6525 1.0
C C21 4 0.4590 0.1716 0.3497 1.0
C C22 4 0.4905 0.6610 0.4501 1.0
N N23 4 0.1008 0.0195 0.7735 1.0
N N24 4 0.1792 0.1273 0.5207 1.0
N N25 4 0.2820 0.6898 0.8893 1.0
N N26 4 0.4983 0.5783 0.1218 1.0
]
|
[0.338,0.276,0.179,0.259,0.295,0.328,0.229,0.152,0.267,0.286,0.329,0.115,0.147,0.315,0.152,0.649,0.262,0.369,0.52,0.259,1.0,0.442,0.431,0.393,0.392,0.334,0.332,0.3,0.252,0.241,0.218,0.217,0.216,0.191,0.165,0.14,0.138,0.127,0.119,0.116]
|
COD
|
2215415
|
C21H25NO3
|
data_[H100C84N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0120]
_cell_length_b [7.8060]
_cell_length_c [17.6550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C21NO3]
_chemical_formula_sum '[H100 C84 N4 O12]'
_cell_volume [1809.9386]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0178 0.2024 0.1535 1.0
H H1 4 0.0213 0.5540 0.3051 1.0
H H2 4 0.0376 0.1984 0.8982 1.0
H H3 4 0.0539 0.7436 0.2977 1.0
H H4 4 0.0558 0.5508 0.1297 1.0
H H5 4 0.0899 0.1735 0.4689 1.0
H H6 4 0.1079 0.1289 0.9825 1.0
H H7 4 0.1320 0.5133 0.6686 1.0
H H8 4 0.1804 0.7241 0.4827 1.0
H H9 4 0.1970 0.1250 0.6782 1.0
H H10 4 0.2288 0.5011 0.3579 1.0
H H11 4 0.2424 0.1795 0.3920 1.0
H H12 4 0.2567 0.6963 0.3632 1.0
H H13 4 0.2849 0.6550 0.6911 1.0
H H14 4 0.2904 0.1234 0.0863 1.0
H H15 4 0.3077 0.5763 0.4375 1.0
H H16 4 0.3198 0.5993 0.0306 1.0
H H17 4 0.3337 0.2270 0.0293 1.0
H H18 4 0.3406 0.5486 0.2898 1.0
H H19 4 0.3705 0.1934 0.6943 1.0
H H20 4 0.3918 0.0706 0.8642 1.0
H H21 4 0.3943 0.0402 0.4138 1.0
H H22 4 0.4530 0.7218 0.7692 1.0
H H23 4 0.4610 0.7119 0.4300 1.0
H H24 4 0.4650 0.5300 0.1687 1.0
C C25 4 0.0003 0.1714 0.1997 1.0
C C26 4 0.0592 0.2154 0.9556 1.0
C C27 4 0.1040 0.6814 0.0513 1.0
C C28 4 0.1088 0.5612 0.1098 1.0
C C29 4 0.1728 0.0987 0.2777 1.0
C C30 4 0.1835 0.6948 0.0220 1.0
C C31 4 0.1847 0.5023 0.7180 1.0
C C32 4 0.1939 0.0445 0.6386 1.0
C C33 4 0.2509 0.1126 0.3512 1.0
C C34 4 0.2672 0.5889 0.0509 1.0
C C35 4 0.2740 0.0331 0.6100 1.0
C C36 4 0.2766 0.5882 0.7320 1.0
C C37 4 0.2825 0.5832 0.3796 1.0
C C38 4 0.3416 0.0277 0.3645 1.0
C C39 4 0.3484 0.1890 0.0845 1.0
C C40 4 0.3555 0.5763 0.8053 1.0
C C41 4 0.3634 0.1546 0.6398 1.0
C C42 4 0.3679 0.5451 0.3484 1.0
C C43 4 0.4410 0.0763 0.1093 1.0
C C44 4 0.4519 0.6785 0.8210 1.0
C C45 4 0.4585 0.6662 0.3776 1.0
N N46 4 0.4580 0.0704 0.6427 1.0
O O47 4 0.0262 0.7044 0.5192 1.0
O O48 4 0.0863 0.1923 0.2706 1.0
O O49 4 0.4356 0.5761 0.6203 1.0
]
|
[0.27,0.3,0.205,0.325,0.301,0.701,0.251,0.846,0.251,0.238,0.295,0.358,0.196,0.27,0.534,0.376,0.534,0.567,0.22,0.394,1.0,0.28,0.27,0.209,0.183,0.174,0.173,0.165,0.163,0.154,0.149,0.139,0.138,0.13,0.116,0.113,0.106,0.105,0.097,0.083]
|
COD
|
2219899
|
C14H10N2O
|
data_[H40C56N8O4]
loop_
_atom_type_symbol
_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 [7.9447]
_cell_length_b [6.5169]
_cell_length_c [21.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14N2O]
_chemical_formula_sum '[H40 C56 N8 O4]'
_cell_volume [1050.3579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1264 0.5622 0.3293 1.0
H H1 4 0.1342 0.2467 0.6181 1.0
H H2 4 0.1683 0.6094 0.8749 1.0
H H3 4 0.1904 0.0047 0.7323 1.0
H H4 4 0.2794 0.1519 0.3255 1.0
H H5 4 0.3278 0.2122 0.9353 1.0
H H6 4 0.3456 0.0863 0.2292 1.0
H H7 4 0.3681 0.7211 0.0586 1.0
H H8 4 0.4373 0.2370 0.1330 1.0
H H9 4 0.4662 0.7192 0.4589 1.0
C C10 4 0.0456 0.2486 0.0170 1.0
C C11 4 0.1033 0.2352 0.9617 1.0
C C12 4 0.1699 0.6689 0.3087 1.0
C C13 4 0.1726 0.2470 0.0809 1.0
C C14 4 0.1830 0.7497 0.6065 1.0
C C15 4 0.1956 0.6365 0.8360 1.0
C C16 4 0.2076 0.6286 0.2512 1.0
C C17 4 0.2436 0.7339 0.0510 1.0
C C18 4 0.2610 0.0187 0.3065 1.0
C C19 4 0.2705 0.7135 0.7225 1.0
C C20 4 0.2876 0.2226 0.9720 1.0
C C21 4 0.2998 0.5194 0.7494 1.0
C C22 4 0.3521 0.2366 0.0897 1.0
C C23 4 0.4096 0.2252 0.0347 1.0
N N24 4 0.0167 0.7341 0.6017 1.0
N N25 4 0.1336 0.7361 0.9909 1.0
O O26 4 0.3169 0.7497 0.1658 1.0
]
|
[0.249,0.319,0.27,0.507,0.363,0.202,0.297,0.158,0.929,0.536,0.523,0.448,0.471,0.21,0.202,0.158,0.247,0.504,0.602,0.194,1.0,0.388,0.372,0.291,0.288,0.258,0.248,0.143,0.128,0.119,0.119,0.118,0.112,0.099,0.096,0.094,0.091,0.089,0.084,0.084]
|
COD
|
1544213
|
C18H21IN2
|
data_[H84C72I4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6659]
_cell_length_b [7.4965]
_cell_length_c [34.7364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C18IN2]
_chemical_formula_sum '[H84 C72 I4 N8]'
_cell_volume [1729.9402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0280 0.6023 0.2494 1.0
H H1 4 0.0702 0.7484 0.6166 1.0
H H2 4 0.1121 0.1027 0.1933 1.0
H H3 4 0.1385 0.5962 0.1906 1.0
H H4 4 0.1829 0.2036 0.8389 1.0
H H5 4 0.1880 0.0365 0.4510 1.0
H H6 4 0.1916 0.1812 0.0066 1.0
H H7 4 0.2091 0.6897 0.5624 1.0
H H8 4 0.2217 0.1188 0.5189 1.0
H H9 4 0.2294 0.2056 0.1373 1.0
H H10 4 0.2495 0.6746 0.3062 1.0
H H11 4 0.2831 0.7296 0.3498 1.0
H H12 4 0.2924 0.6257 0.8174 1.0
H H13 4 0.3374 0.5027 0.8955 1.0
H H14 4 0.3378 0.0222 0.1454 1.0
H H15 4 0.3689 0.6573 0.5077 1.0
H H16 4 0.3840 0.2384 0.0326 1.0
H H17 4 0.3955 0.5532 0.1451 1.0
H H18 4 0.3958 0.6535 0.7565 1.0
H H19 4 0.4360 0.1673 0.1204 1.0
H H20 4 0.4579 0.1484 0.8002 1.0
C C21 4 0.0656 0.6643 0.1719 1.0
C C22 4 0.0986 0.1530 0.2492 1.0
C C23 4 0.1093 0.2353 0.3192 1.0
C C24 4 0.1463 0.6872 0.1354 1.0
C C25 4 0.1835 0.1523 0.2148 1.0
C C26 4 0.1968 0.2279 0.2826 1.0
C C27 4 0.2889 0.2257 0.5118 1.0
C C28 4 0.3109 0.0915 0.4481 1.0
C C29 4 0.3223 0.7474 0.8243 1.0
C C30 4 0.3244 0.6224 0.1265 1.0
C C31 4 0.3317 0.7466 0.5603 1.0
C C32 4 0.3576 0.1479 0.1420 1.0
C C33 4 0.3763 0.2245 0.2107 1.0
C C34 4 0.3882 0.1997 0.7787 1.0
C C35 4 0.4000 0.0684 0.4149 1.0
C C36 4 0.4162 0.6489 0.0910 1.0
C C37 4 0.4274 0.7278 0.5276 1.0
C C38 4 0.4762 0.2016 0.7445 1.0
I I39 4 0.1412 0.5946 0.4310 1.0
N N40 4 0.3957 0.1919 0.4769 1.0
N N41 4 0.4628 0.2211 0.1766 1.0
]
|
[0.235,0.277,0.334,0.217,0.299,0.265,0.303,0.228,0.179,0.328,0.57,0.283,0.221,0.44,0.344,0.264,0.331,0.341,0.329,0.614,1.0,0.61,0.609,0.608,0.509,0.462,0.449,0.438,0.432,0.421,0.391,0.389,0.386,0.383,0.372,0.368,0.368,0.362,0.328,0.328]
|
COD
|
2234063
|
C16H16N8O2
|
data_[H64C64N32O8]
loop_
_atom_type_symbol
_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 [11.7530]
_cell_length_b [20.0810]
_cell_length_c [7.2012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8N4O]
_chemical_formula_sum '[H64 C64 N32 O8]'
_cell_volume [1689.3935]
_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 0.0134 0.5227 0.6844 1.0
H H1 4 0.0247 0.6375 0.6675 1.0
H H2 4 0.0255 0.1062 0.5047 1.0
H H3 4 0.0262 0.1696 0.3778 1.0
H H4 4 0.0340 0.0985 0.2900 1.0
H H5 4 0.1491 0.2278 0.9327 1.0
H H6 4 0.1775 0.0408 0.1796 1.0
H H7 4 0.2067 0.0403 0.6927 1.0
H H8 4 0.2783 0.7199 0.6052 1.0
H H9 4 0.3208 0.2292 0.5528 1.0
H H10 4 0.3470 0.5124 0.6524 1.0
H H11 4 0.4631 0.6270 0.9267 1.0
H H12 4 0.4706 0.1055 0.8870 1.0
H H13 4 0.4811 0.1453 0.3721 1.0
H H14 4 0.4847 0.2090 0.0276 1.0
H H15 4 0.4954 0.5706 0.0737 1.0
C C16 4 0.0012 0.1242 0.3833 1.0
C C17 4 0.0835 0.5433 0.6757 1.0
C C18 4 0.0897 0.6111 0.6664 1.0
C C19 4 0.1257 0.6214 0.1516 1.0
C C20 4 0.1459 0.7427 0.1938 1.0
C C21 4 0.1804 0.5054 0.6721 1.0
C C22 4 0.1962 0.6394 0.6555 1.0
C C23 4 0.2148 0.2027 0.9240 1.0
C C24 4 0.2813 0.5379 0.6570 1.0
C C25 4 0.2976 0.1082 0.8313 1.0
C C26 4 0.3168 0.2291 0.9958 1.0
C C27 4 0.3487 0.5050 0.2358 1.0
C C28 4 0.3514 0.6204 0.1216 1.0
C C29 4 0.4057 0.1310 0.8982 1.0
C C30 4 0.4135 0.1923 0.9810 1.0
C C31 4 0.4676 0.6154 0.0567 1.0
N N32 4 0.1734 0.5642 0.1513 1.0
N N33 4 0.1923 0.6790 0.1739 1.0
N N34 4 0.2027 0.1433 0.8424 1.0
N N35 4 0.2154 0.7078 0.6460 1.0
N N36 4 0.2751 0.0463 0.7454 1.0
N N37 4 0.2911 0.6036 0.6486 1.0
N N38 4 0.2948 0.5653 0.1835 1.0
N N39 4 0.3019 0.6771 0.1088 1.0
O O40 4 0.0550 0.7496 0.7553 1.0
O O41 4 0.4512 0.5017 0.2719 1.0
]
|
[0.129,0.169,0.098,0.276,0.272,0.302,0.294,0.314,0.228,0.182,0.298,0.195,0.312,0.169,0.24,0.169,0.707,0.341,0.908,0.395,1.0,0.97,0.395,0.314,0.299,0.229,0.212,0.208,0.203,0.176,0.175,0.174,0.172,0.148,0.145,0.144,0.127,0.118,0.114,0.111]
|
COD
|
2206805
|
C22H10Br4
|
data_[H40C88Br16]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0580]
_cell_length_b [8.8663]
_cell_length_c [23.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C11Br2]
_chemical_formula_sum '[H40 C88 Br16]'
_cell_volume [1937.8426]
_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 0.0089 0.7481 0.2063 1.0
H H1 4 0.0430 0.0724 0.2264 1.0
H H2 4 0.2078 0.7093 0.9857 1.0
H H3 4 0.2196 0.2104 0.7262 1.0
H H4 4 0.2376 0.6449 0.7353 1.0
H H5 4 0.2543 0.2469 0.5074 1.0
H H6 4 0.2571 0.2256 0.8322 1.0
H H7 4 0.3792 0.1777 0.1852 1.0
H H8 4 0.4062 0.6987 0.8324 1.0
H H9 4 0.4317 0.5368 0.2527 1.0
C C10 4 0.0000 0.1463 0.5573 1.0
C C11 4 0.0490 0.6202 0.2847 1.0
C C12 4 0.0502 0.1849 0.9655 1.0
C C13 4 0.0802 0.0939 0.9189 1.0
C C14 4 0.0808 0.7200 0.2460 1.0
C C15 4 0.0856 0.7006 0.5321 1.0
C C16 4 0.1111 0.7159 0.9861 1.0
C C17 4 0.1119 0.0165 0.8836 1.0
C C18 4 0.1372 0.1554 0.5557 1.0
C C19 4 0.1482 0.5828 0.3416 1.0
C C20 4 0.1595 0.2406 0.5093 1.0
C C21 4 0.2117 0.7125 0.7629 1.0
C C22 4 0.2531 0.0754 0.5985 1.0
C C23 4 0.2809 0.6509 0.3575 1.0
C C24 4 0.3008 0.2351 0.2529 1.0
C C25 4 0.3126 0.7475 0.8188 1.0
C C26 4 0.3198 0.2246 0.3150 1.0
C C27 4 0.3518 0.0087 0.6316 1.0
C C28 4 0.3928 0.1652 0.2283 1.0
C C29 4 0.4335 0.1408 0.3526 1.0
C C30 4 0.4709 0.5722 0.1708 1.0
C C31 4 0.4941 0.5850 0.2339 1.0
Br Br32 4 0.0361 0.5358 0.8789 1.0
Br Br33 4 0.2388 0.6052 0.5913 1.0
Br Br34 4 0.4214 0.6020 0.4326 1.0
Br Br35 4 0.4558 0.1223 0.4368 1.0
]
|
[0.339,0.339,0.273,0.432,0.517,0.429,0.236,0.408,0.305,0.964,0.725,0.592,0.284,0.698,0.51,0.24,0.829,0.252,0.661,0.408,1.0,0.984,0.957,0.891,0.828,0.807,0.689,0.673,0.646,0.624,0.61,0.607,0.605,0.583,0.574,0.569,0.569,0.562,0.56,0.559]
|
COD
|
2241010
|
C16H16O3S
|
data_[H64C64S4O12]
loop_
_atom_type_symbol
_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 [Pca2_1]
_cell_length_a [18.7690]
_cell_length_b [7.6430]
_cell_length_c [10.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H16C16SO3]
_chemical_formula_sum '[H64 C64 S4 O12]'
_cell_volume [1442.8062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0041 0.5315 0.6407 1.0
H H1 4 0.0045 0.8652 0.9897 1.0
H H2 4 0.0434 0.8770 0.2068 1.0
H H3 4 0.0856 0.7723 0.4083 1.0
H H4 4 0.0871 0.2143 0.2012 1.0
H H5 4 0.1117 0.4680 0.5608 1.0
H H6 4 0.1129 0.3894 0.1358 1.0
H H7 4 0.1138 0.9633 0.3871 1.0
H H8 4 0.1338 0.1645 0.8814 1.0
H H9 4 0.1493 0.3213 0.2663 1.0
H H10 4 0.1538 0.8361 0.4841 1.0
H H11 4 0.1921 0.6727 0.8767 1.0
H H12 4 0.2108 0.3356 0.4672 1.0
H H13 4 0.2294 0.0290 0.7834 1.0
H H14 4 0.2313 0.1158 0.0784 1.0
H H15 4 0.2316 0.6857 0.0919 1.0
C C16 4 0.0115 0.5618 0.7343 1.0
C C17 4 0.0503 0.8282 0.0103 1.0
C C18 4 0.0516 0.4143 0.8007 1.0
C C19 4 0.0736 0.8359 0.1405 1.0
C C20 4 0.0940 0.7666 0.9103 1.0
C C21 4 0.1051 0.3296 0.2185 1.0
C C22 4 0.1133 0.3333 0.7325 1.0
C C23 4 0.1275 0.8439 0.4024 1.0
C C24 4 0.1359 0.3814 0.6074 1.0
C C25 4 0.1412 0.7830 0.1714 1.0
C C26 4 0.1489 0.1998 0.7975 1.0
C C27 4 0.1619 0.7140 0.9429 1.0
C C28 4 0.1855 0.7217 0.0714 1.0
C C29 4 0.1949 0.3005 0.5506 1.0
C C30 4 0.2062 0.1192 0.7391 1.0
C C31 4 0.2294 0.1700 0.6168 1.0
S S32 4 0.0654 0.7628 0.7426 1.0
O O33 4 0.0335 0.3655 0.9109 1.0
O O34 4 0.0548 0.4243 0.2959 1.0
O O35 4 0.1705 0.7851 0.2961 1.0
]
|
[0.196,0.44,0.105,0.105,0.407,0.407,0.279,0.279,0.568,0.323,0.444,0.444,0.317,0.277,0.528,0.404,0.226,0.226,0.296,0.296,1.0,0.622,0.488,0.463,0.378,0.377,0.206,0.204,0.176,0.171,0.169,0.168,0.167,0.167,0.16,0.157,0.152,0.148,0.143,0.142]
|
COD
|
2204323
|
C20H20MnN6O10
|
data_[Mn1H20C20N6O10]
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 [P-1]
_cell_length_a [5.6745]
_cell_length_b [8.1082]
_cell_length_c [12.8399]
_cell_angle_alpha [76.7284]
_cell_angle_beta [88.1390]
_cell_angle_gamma [86.3319]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH20C20(N3O5)2]
_chemical_formula_sum '[Mn1 H20 C20 N6 O10]'
_cell_volume [573.7118]
_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 0.5000 0.5000 0.5000 1.0
H H1 2 0.0650 0.2894 0.7490 1.0
H H2 2 0.0720 0.5380 0.6001 1.0
H H3 2 0.0940 0.2076 0.5143 1.0
H H4 2 0.1235 0.9130 0.6134 1.0
H H5 2 0.2149 0.6731 0.9138 1.0
H H6 2 0.2600 0.5910 0.6480 1.0
H H7 2 0.2738 0.1516 0.8999 1.0
H H8 2 0.3082 0.8661 0.3381 1.0
H H9 2 0.4193 0.5350 0.0654 1.0
H H10 2 0.4980 0.8775 0.7021 1.0
C C11 2 0.0098 0.2987 0.8165 1.0
C C12 2 0.0473 0.2293 0.0054 1.0
C C13 2 0.1343 0.2155 0.9065 1.0
C C14 2 0.1580 0.6795 0.9816 1.0
C C15 2 0.1951 0.6048 0.1736 1.0
C C16 2 0.2203 0.1559 0.5565 1.0
C C17 2 0.2346 0.9934 0.6109 1.0
C C18 2 0.2786 0.5971 0.0725 1.0
C C19 2 0.3343 0.5069 0.2688 1.0
C C20 2 0.4542 0.8832 0.3635 1.0
N N21 2 0.1825 0.1466 0.1013 1.0
N N22 2 0.4173 0.2344 0.5718 1.0
N N23 2 0.4423 0.9703 0.6613 1.0
O O24 2 0.1093 0.1650 0.1884 1.0
O O25 2 0.1951 0.5890 0.5893 1.0
O O26 2 0.2624 0.5218 0.3612 1.0
O O27 2 0.3618 0.0658 0.0903 1.0
O O28 2 0.4879 0.5816 0.7489 1.0
]
|
[0.298,0.192,0.313,0.474,0.306,0.245,0.264,0.435,0.434,0.491,0.292,0.353,0.419,0.601,0.256,0.409,0.54,0.533,0.568,0.233,1.0,0.488,0.309,0.261,0.256,0.252,0.235,0.231,0.226,0.225,0.216,0.214,0.183,0.172,0.16,0.149,0.14,0.14,0.138,0.137]
|
COD
|
2229111
|
C24H16Cl2N2O3
|
data_[H32C48N4Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2583]
_cell_length_b [11.5136]
_cell_length_c [14.2248]
_cell_angle_alpha [87.2420]
_cell_angle_beta [88.8210]
_cell_angle_gamma [76.1810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C24N2Cl2O3]
_chemical_formula_sum '[H32 C48 N4 Cl4 O6]'
_cell_volume [994.1117]
_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 0.0160 0.8040 0.5079 1.0
H H1 2 0.1164 0.5336 0.3370 1.0
H H2 2 0.1327 0.2434 0.7610 1.0
H H3 2 0.1469 0.6555 0.7164 1.0
H H4 2 0.1558 0.7648 0.9356 1.0
H H5 2 0.1858 0.9707 0.2043 1.0
H H6 2 0.2017 0.9621 0.8363 1.0
H H7 2 0.2257 0.2018 0.2848 1.0
H H8 2 0.2486 0.3486 0.8763 1.0
H H9 2 0.2798 0.5524 0.1909 1.0
H H10 2 0.2880 0.0003 0.5556 1.0
H H11 2 0.3550 0.5431 0.8362 1.0
H H12 2 0.3617 0.1216 0.4304 1.0
H H13 2 0.4255 0.7491 0.2538 1.0
H H14 2 0.4491 0.1623 0.1524 1.0
H H15 2 0.4754 0.8688 0.2875 1.0
C C16 2 0.0596 0.3000 0.9812 1.0
C C17 2 0.0757 0.2407 0.8218 1.0
C C18 2 0.0786 0.8271 0.1582 1.0
C C19 2 0.0968 0.7638 0.9961 1.0
C C20 2 0.1455 0.3040 0.8906 1.0
C C21 2 0.1564 0.8969 0.2329 1.0
C C22 2 0.1630 0.8266 0.0668 1.0
C C23 2 0.2083 0.9971 0.6949 1.0
C C24 2 0.2625 0.4950 0.3262 1.0
C C25 2 0.2732 0.8005 0.3807 1.0
C C26 2 0.2763 0.7067 0.5408 1.0
C C27 2 0.2890 0.9460 0.7825 1.0
C C28 2 0.2942 0.6189 0.7058 1.0
C C29 2 0.3406 0.9694 0.6145 1.0
C C30 2 0.3614 0.5062 0.2392 1.0
C C31 2 0.3638 0.8234 0.2843 1.0
C C32 2 0.3674 0.1534 0.2899 1.0
C C33 2 0.3841 0.7224 0.4572 1.0
C C34 2 0.3854 0.3386 0.5547 1.0
C C35 2 0.3883 0.4241 0.3969 1.0
C C36 2 0.3911 0.6325 0.6173 1.0
C C37 2 0.4182 0.5509 0.7772 1.0
C C38 2 0.4494 0.1045 0.3769 1.0
C C39 2 0.4991 0.8714 0.7893 1.0
N N40 2 0.0015 0.0744 0.6894 1.0
N N41 2 0.0709 0.8613 0.3923 1.0
Cl Cl42 2 0.1498 0.3754 0.0698 1.0
Cl Cl43 2 0.3595 0.9074 0.0385 1.0
O O44 2 0.0665 0.7599 0.5567 1.0
O O45 2 0.2725 0.3308 0.6237 1.0
O O46 2 0.2839 0.4124 0.4814 1.0
]
|
[0.282,0.304,0.267,0.599,0.181,0.278,0.229,0.478,0.444,0.305,0.215,0.393,0.299,0.177,0.324,0.501,0.976,0.431,0.498,0.322,1.0,0.955,0.55,0.309,0.242,0.239,0.177,0.162,0.145,0.138,0.128,0.126,0.122,0.119,0.118,0.114,0.114,0.112,0.111,0.11]
|
COD
|
2012276
|
C18H22Cl2N2O3
|
data_[H88C72N8Cl8O12]
loop_
_atom_type_symbol
_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 [18.9631]
_cell_length_b [9.6845]
_cell_length_c [10.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C18N2Cl2O3]
_chemical_formula_sum '[H88 C72 N8 Cl8 O12]'
_cell_volume [1842.9951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0108 0.7139 0.5447 1.0
H H1 4 0.0255 0.1299 0.6179 1.0
H H2 4 0.1160 0.0684 0.9240 1.0
H H3 4 0.1208 0.1961 0.4495 1.0
H H4 4 0.1296 0.6804 0.5946 1.0
H H5 4 0.1815 0.5388 0.2676 1.0
H H6 4 0.2406 0.5160 0.8350 1.0
H H7 4 0.2554 0.0911 0.6421 1.0
H H8 4 0.2573 0.0582 0.1021 1.0
H H9 4 0.2920 0.1959 0.0558 1.0
H H10 4 0.3342 0.5525 0.3698 1.0
H H11 4 0.3501 0.7480 0.7841 1.0
H H12 4 0.3934 0.5980 0.4770 1.0
H H13 4 0.3949 0.6519 0.1135 1.0
H H14 4 0.4037 0.1030 0.4550 1.0
H H15 4 0.4041 0.1055 0.8006 1.0
H H16 4 0.4200 0.2130 0.5590 1.0
H H17 4 0.4244 0.7296 0.8599 1.0
H H18 4 0.4615 0.7405 0.1608 1.0
H H19 4 0.4644 0.0558 0.9038 1.0
H H20 4 0.4678 0.0190 0.6510 1.0
H H21 4 0.4853 0.0610 0.2520 1.0
C C22 4 0.0223 0.6398 0.9060 1.0
C C23 4 0.0440 0.7343 0.0017 1.0
C C24 4 0.0716 0.5594 0.8453 1.0
C C25 4 0.1146 0.7480 0.5338 1.0
C C26 4 0.1438 0.5670 0.8811 1.0
C C27 4 0.1449 0.1205 0.8715 1.0
C C28 4 0.1479 0.2385 0.3868 1.0
C C29 4 0.1631 0.6694 0.9756 1.0
C C30 4 0.1842 0.0564 0.7793 1.0
C C31 4 0.1908 0.1587 0.3098 1.0
C C32 4 0.2281 0.1350 0.7035 1.0
C C33 4 0.2326 0.2230 0.2167 1.0
C C34 4 0.2812 0.1417 0.1333 1.0
C C35 4 0.3500 0.1025 0.2094 1.0
C C36 4 0.3831 0.5818 0.3827 1.0
C C37 4 0.3948 0.7069 0.3072 1.0
C C38 4 0.4294 0.6684 0.1865 1.0
C C39 4 0.4309 0.0260 0.8332 1.0
N N40 4 0.1944 0.0129 0.3218 1.0
N N41 4 0.4686 0.5400 0.2225 1.0
Cl Cl42 4 0.0407 0.0489 0.2179 1.0
Cl Cl43 4 0.2520 0.6955 0.0175 1.0
O O44 4 0.3463 0.0427 0.3187 1.0
O O45 4 0.4070 0.1323 0.1587 1.0
O O46 4 0.4392 0.1397 0.5139 1.0
]
|
[0.532,0.227,0.23,0.429,0.178,0.521,0.341,0.761,0.249,0.514,0.229,0.178,0.104,0.404,0.372,0.465,0.404,0.645,0.313,0.251,1.0,0.835,0.641,0.603,0.582,0.566,0.535,0.442,0.419,0.363,0.3,0.284,0.28,0.274,0.257,0.247,0.247,0.247,0.237,0.23]
|
COD
|
2021468
|
C32H43Dy2N3O17
|
data_[Dy4H68C56N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [9.3529]
_cell_length_b [17.6217]
_cell_length_c [14.1496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7271]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyH17C14NO8]
_chemical_formula_sum '[Dy4 H68 C56 N4 O32]'
_cell_volume [1869.1268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.4157 0.1009 0.4324 1.0
H H1 4 0.0050 0.6866 0.3630 1.0
H H2 4 0.0142 0.0080 0.6681 1.0
H H3 4 0.0418 0.0717 0.7550 1.0
H H4 4 0.0432 0.0924 0.6478 1.0
H H5 4 0.0559 0.5894 0.0789 1.0
H H6 4 0.0927 0.1507 0.4957 1.0
H H7 4 0.0977 0.6625 0.0362 1.0
H H8 4 0.0980 0.0738 0.2180 1.0
H H9 4 0.1100 0.7498 0.3500 1.0
H H10 4 0.1974 0.6701 0.4010 1.0
H H11 4 0.2211 0.0426 0.2106 1.0
H H12 4 0.2417 0.7412 0.6662 1.0
H H13 4 0.2686 0.7395 0.7867 1.0
H H14 4 0.3537 0.6951 0.2602 1.0
H H15 4 0.4371 0.1711 0.7410 1.0
H H16 4 0.4691 0.1226 0.0296 1.0
H H17 4 0.4931 0.0445 0.1470 1.0
C C18 4 0.0091 0.5601 0.8257 1.0
C C19 4 0.0102 0.6689 0.2235 1.0
C C20 4 0.0326 0.6427 0.0635 1.0
C C21 4 0.0873 0.6963 0.3453 1.0
C C22 4 0.2054 0.5731 0.9001 1.0
C C23 4 0.2526 0.7282 0.2264 1.0
C C24 4 0.4235 0.2424 0.8991 1.0
C C25 4 0.4428 0.1594 0.8860 1.0
C C26 4 0.4483 0.1356 0.7937 1.0
C C27 4 0.4672 0.1063 0.9664 1.0
C C28 4 0.4694 0.0346 0.6768 1.0
C C29 4 0.4704 0.0597 0.7806 1.0
C C30 4 0.4894 0.0284 0.9562 1.0
C C31 4 0.4914 0.0064 0.8620 1.0
N N32 4 0.0906 0.6828 0.1746 1.0
O O33 4 0.1243 0.1272 0.3395 1.0
O O34 4 0.1844 0.0853 0.2159 1.0
O O35 4 0.2707 0.6365 0.9492 1.0
O O36 4 0.3090 0.5191 0.9205 1.0
O O37 4 0.4176 0.2098 0.3303 1.0
O O38 4 0.4243 0.2350 0.4854 1.0
O O39 4 0.4440 0.0865 0.6065 1.0
O O40 4 0.4954 0.0339 0.3268 1.0
]
|
[0.119,0.239,0.211,0.419,0.445,0.463,0.142,0.466,0.545,0.249,0.239,0.742,0.37,0.558,0.733,0.18,0.512,0.435,0.367,0.676,1.0,0.845,0.706,0.673,0.573,0.544,0.473,0.43,0.401,0.393,0.389,0.383,0.38,0.375,0.374,0.37,0.357,0.355,0.345,0.344]
|
COD
|
2100008
|
C16H16Cl2CuN4
|
data_[Cu4H64C64N16Cl8]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2156]
_cell_length_b [11.6522]
_cell_length_c [20.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C16(N2Cl)2]
_chemical_formula_sum '[Cu4 H64 C64 N16 Cl8]'
_cell_volume [1689.5814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2218 0.6112 0.7988 1.0
H H1 4 0.0170 0.5728 0.3849 1.0
H H2 4 0.0576 0.5849 0.0849 1.0
H H3 4 0.0722 0.6272 0.5451 1.0
H H4 4 0.1079 0.0833 0.1857 1.0
H H5 4 0.1370 0.6518 0.0291 1.0
H H6 4 0.1853 0.5267 0.1832 1.0
H H7 4 0.2012 0.0889 0.1218 1.0
H H8 4 0.2263 0.1642 0.8072 1.0
H H9 4 0.2486 0.1598 0.7322 1.0
H H10 4 0.2753 0.6001 0.0895 1.0
H H11 4 0.2966 0.0788 0.5252 1.0
H H12 4 0.3085 0.1809 0.4293 1.0
H H13 4 0.3997 0.5716 0.4625 1.0
H H14 4 0.4274 0.1648 0.7879 1.0
H H15 4 0.4357 0.1488 0.6273 1.0
H H16 4 0.4652 0.1457 0.9355 1.0
C C17 4 0.1028 0.0544 0.1413 1.0
C C18 4 0.1072 0.6472 0.5897 1.0
C C19 4 0.1279 0.5714 0.6437 1.0
C C20 4 0.1467 0.7449 0.1134 1.0
C C21 4 0.1549 0.6357 0.0759 1.0
C C22 4 0.2356 0.5595 0.2239 1.0
C C23 4 0.2442 0.6757 0.2326 1.0
C C24 4 0.3017 0.1355 0.7764 1.0
C C25 4 0.3059 0.0079 0.7792 1.0
C C26 4 0.3584 0.1491 0.5278 1.0
C C27 4 0.3655 0.2098 0.4703 1.0
C C28 4 0.3798 0.6534 0.3422 1.0
C C29 4 0.4413 0.1909 0.5890 1.0
C C30 4 0.4580 0.1865 0.9742 1.0
C C31 4 0.4598 0.6424 0.4647 1.0
C C32 4 0.4668 0.7040 0.4066 1.0
N N33 4 0.1767 0.6309 0.6999 1.0
N N34 4 0.1861 0.7441 0.6814 1.0
N N35 4 0.3073 0.7242 0.2921 1.0
N N36 4 0.3823 0.5399 0.3376 1.0
Cl Cl37 4 0.0661 0.6393 0.8821 1.0
Cl Cl38 4 0.2931 0.0714 0.3084 1.0
]
|
[0.279,0.259,0.313,0.341,0.305,0.162,0.278,0.287,0.447,0.177,0.522,0.291,0.452,0.458,0.501,0.572,0.414,0.51,0.533,0.432,1.0,0.562,0.311,0.268,0.233,0.218,0.214,0.208,0.207,0.202,0.201,0.192,0.176,0.168,0.167,0.144,0.14,0.129,0.127,0.127]
|
COD
|
2221088
|
C13H13ClN2OS
|
data_[H26C26S2N4Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2389]
_cell_length_b [8.2304]
_cell_length_c [12.9038]
_cell_angle_alpha [73.3660]
_cell_angle_beta [89.3730]
_cell_angle_gamma [72.6130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13SN2ClO]
_chemical_formula_sum '[H26 C26 S2 N4 Cl2 O2]'
_cell_volume [700.6231]
_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 0.0158 0.2472 0.6768 1.0
H H1 2 0.0326 0.4410 0.1944 1.0
H H2 2 0.0520 0.1171 0.7953 1.0
H H3 2 0.0819 0.3482 0.9731 1.0
H H4 2 0.0900 0.5850 0.5520 1.0
H H5 2 0.2194 0.1868 0.7409 1.0
H H6 2 0.2570 0.7815 0.3672 1.0
H H7 2 0.2631 0.7315 0.6051 1.0
H H8 2 0.2709 0.8909 0.2476 1.0
H H9 2 0.3670 0.1310 0.3610 1.0
H H10 2 0.3771 0.6643 0.0922 1.0
H H11 2 0.4178 0.8760 0.3408 1.0
H H12 2 0.4896 0.4599 0.2620 1.0
C C13 2 0.0454 0.8977 0.6628 1.0
C C14 2 0.1001 0.5149 0.8256 1.0
C C15 2 0.1096 0.1503 0.7283 1.0
C C16 2 0.1509 0.0490 0.3417 1.0
C C17 2 0.1514 0.7190 0.6466 1.0
C C18 2 0.1665 0.2871 0.4144 1.0
C C19 2 0.1679 0.3882 0.9259 1.0
C C20 2 0.1749 0.9939 0.6843 1.0
C C21 2 0.2267 0.5766 0.7551 1.0
C C22 2 0.2863 0.8846 0.3226 1.0
C C23 2 0.3640 0.3238 0.9536 1.0
C C24 2 0.4223 0.5049 0.7855 1.0
C C25 2 0.4905 0.3799 0.8868 1.0
S S26 2 0.3046 0.3837 0.4648 1.0
N N27 2 0.0242 0.6674 0.5837 1.0
N N28 2 0.2495 0.1540 0.3701 1.0
Cl Cl29 2 0.4484 0.1708 0.0814 1.0
O O30 2 0.3446 0.9414 0.6683 1.0
]
|
[0.307,0.265,0.158,0.235,0.243,0.305,0.267,0.479,0.27,0.246,0.206,0.437,0.25,0.383,0.132,0.349,0.351,0.329,0.494,0.546,1.0,0.472,0.359,0.347,0.345,0.326,0.289,0.273,0.22,0.213,0.204,0.188,0.175,0.174,0.168,0.165,0.156,0.152,0.147,0.143]
|
COD
|
2209933
|
C10H26N4O8
|
data_[H52C20N8O16]
loop_
_atom_type_symbol
_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 [8.7690]
_cell_length_b [9.5980]
_cell_length_c [9.5830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C5(NO2)2]
_chemical_formula_sum '[H52 C20 N8 O16]'
_cell_volume [799.0340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0073 0.0813 0.9268 1.0
H H1 2 0.0158 0.1955 0.4263 1.0
H H2 2 0.0241 0.6235 0.9180 1.0
H H3 2 0.0543 0.7340 0.0438 1.0
H H4 2 0.0569 0.4375 0.4619 1.0
H H5 2 0.0594 0.9693 0.6781 1.0
H H6 2 0.0676 0.7515 0.3337 1.0
H H7 2 0.0999 0.3912 0.3116 1.0
H H8 2 0.1004 0.7273 0.7132 1.0
H H9 2 0.1058 0.4269 0.8208 1.0
H H10 2 0.1689 0.3750 0.0650 1.0
H H11 2 0.1690 0.9820 0.3130 1.0
H H12 2 0.2244 0.2988 0.8425 1.0
H H13 2 0.2375 0.6640 0.5333 1.0
H H14 2 0.2460 0.7831 0.3271 1.0
H H15 2 0.2595 0.5979 0.1541 1.0
H H16 2 0.2910 0.6405 0.9992 1.0
H H17 2 0.2970 0.9390 0.5870 1.0
H H18 2 0.3152 0.8517 0.8071 1.0
H H19 2 0.3390 0.4320 0.7210 1.0
H H20 2 0.3821 0.3665 0.2760 1.0
H H21 2 0.4078 0.7213 0.7556 1.0
H H22 2 0.4140 0.2850 0.0460 1.0
H H23 2 0.4200 0.8510 0.5360 1.0
H H24 2 0.4690 0.4270 0.0170 1.0
H H25 2 0.4759 0.5019 0.2386 1.0
C C26 2 0.0157 0.4026 0.3682 1.0
C C27 2 0.0592 0.6352 0.0189 1.0
C C28 2 0.0627 0.7622 0.6174 1.0
C C29 2 0.1581 0.8046 0.3783 1.0
C C30 2 0.1968 0.7614 0.5320 1.0
C C31 2 0.2122 0.3997 0.8590 1.0
C C32 2 0.2242 0.5839 0.0525 1.0
C C33 2 0.2424 0.4308 0.0165 1.0
C C34 2 0.3898 0.8228 0.7439 1.0
C C35 2 0.4596 0.4015 0.2186 1.0
N N36 2 0.3229 0.0395 0.0957 1.0
N N37 2 0.3272 0.8545 0.5946 1.0
N N38 2 0.3933 0.2017 0.5672 1.0
N N39 2 0.4038 0.3807 0.0664 1.0
O O40 2 0.1258 0.9496 0.3695 1.0
O O41 2 0.2790 0.1147 0.1890 1.0
O O42 2 0.2895 0.1557 0.6326 1.0
O O43 2 0.3037 0.9116 0.0944 1.0
O O44 2 0.3194 0.4767 0.7908 1.0
O O45 2 0.3896 0.0959 0.0003 1.0
O O46 2 0.4151 0.3322 0.5610 1.0
O O47 2 0.4768 0.1214 0.5093 1.0
]
|
[0.432,0.308,0.282,0.232,0.235,0.249,0.335,0.421,0.263,0.355,0.308,0.205,0.428,0.33,0.404,0.113,0.348,0.478,0.176,0.816,1.0,0.772,0.658,0.625,0.525,0.519,0.501,0.501,0.496,0.494,0.475,0.444,0.436,0.417,0.405,0.29,0.278,0.273,0.258,0.257]
|
COD
|
2242692
|
C15H21CoN2O8
|
data_[Co4H84C60N8O32]
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 [Pnma]
_cell_length_a [12.3811]
_cell_length_b [14.0483]
_cell_length_c [10.6443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoH21C15(NO4)2]
_chemical_formula_sum '[Co4 H84 C60 N8 O32]'
_cell_volume [1851.3994]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1482 0.2500 0.8911 1.0
H H1 8 0.0020 0.7160 0.3590 0.5
H H2 8 0.0146 0.5128 0.3159 1.0
H H3 8 0.0295 0.0477 0.1933 1.0
H H4 8 0.0927 0.7150 0.4320 0.5
H H5 8 0.0960 0.5462 0.2120 1.0
H H6 8 0.1217 0.5409 0.5208 1.0
H H7 8 0.1351 0.5397 0.9123 1.0
H H8 8 0.1920 0.0509 0.5030 1.0
H H9 8 0.2089 0.5138 0.6214 1.0
H H10 4 0.0540 0.2500 0.4360 1.0
H H11 4 0.0843 0.7500 0.0419 1.0
H H12 4 0.1122 0.7500 0.6680 1.0
H H13 4 0.1763 0.2500 0.1647 1.0
H H14 4 0.1901 0.7500 0.8657 1.0
C C15 8 0.0278 0.5157 0.2271 1.0
C C16 8 0.0605 0.0714 0.8353 1.0
C C17 8 0.1398 0.0261 0.9046 1.0
C C18 8 0.1918 0.5134 0.5334 1.0
C C19 8 0.2251 0.0706 0.9630 1.0
C C20 4 0.0429 0.2500 0.2686 1.0
C C21 4 0.0519 0.7500 0.9630 1.0
C C22 4 0.0695 0.7500 0.7399 1.0
C C23 4 0.1013 0.2500 0.1592 1.0
C C24 4 0.1153 0.7500 0.8576 1.0
N N25 4 0.0564 0.2500 0.0455 1.0
N N26 4 0.2341 0.2500 0.7415 1.0
O O27 8 0.2376 0.6750 0.1940 0.672
O O28 8 0.0265 0.7224 0.4309 0.5
O O29 8 0.0547 0.1608 0.8179 1.0
O O30 8 0.1771 0.7215 0.2462 0.164
O O31 8 0.1960 0.2264 0.6426 0.164
O O32 8 0.2410 0.1603 0.9652 1.0
O O33 4 0.0982 0.2500 0.3767 1.0
]
|
[0.201,0.473,0.116,0.855,0.281,0.198,0.283,0.432,0.23,0.312,0.499,0.361,0.598,0.455,0.348,0.626,0.663,0.297,0.504,0.408,1.0,0.89,0.613,0.589,0.533,0.508,0.485,0.48,0.479,0.469,0.461,0.438,0.425,0.418,0.411,0.4,0.389,0.378,0.371,0.358]
|
COD
|
2218368
|
C3H4N4O
|
data_[H16C12N16O4]
loop_
_atom_type_symbol
_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 [3.6944]
_cell_length_b [17.5270]
_cell_length_c [7.7020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N4O]
_chemical_formula_sum '[H16 C12 N16 O4]'
_cell_volume [455.2423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0298 0.2288 0.5460 1.0
H H1 4 0.2928 0.5240 0.1332 1.0
H H2 4 0.3327 0.1630 0.2279 1.0
H H3 4 0.3600 0.0098 0.1837 1.0
C C4 4 0.1247 0.1628 0.1079 1.0
C C5 4 0.3302 0.6298 0.6509 1.0
C C6 4 0.3856 0.0819 0.6923 1.0
N N7 4 0.0410 0.7252 0.4912 1.0
N N8 4 0.0472 0.6005 0.4877 1.0
N N9 4 0.3377 0.7056 0.6593 1.0
N N10 4 0.4466 0.0073 0.7168 1.0
O O11 4 0.1118 0.1116 0.5520 1.0
]
|
[0.274,0.562,0.407,0.43,0.287,0.923,0.651,0.528,0.38,0.627,0.303,0.461,0.578,0.944,0.34,0.59,0.442,0.504,0.494,0.266,1.0,0.148,0.144,0.087,0.074,0.065,0.063,0.053,0.052,0.044,0.044,0.041,0.041,0.041,0.039,0.038,0.035,0.033,0.031,0.03]
|
COD
|
2228956
|
C42H40N4O8Zn2
|
data_[Zn4H80C84N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3146]
_cell_length_b [11.1558]
_cell_length_c [19.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH20C21(NO2)2]
_chemical_formula_sum '[Zn4 H80 C84 N8 O16]'
_cell_volume [1983.8631]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3972 0.5501 0.5284 1.0
H H1 4 0.0054 0.0994 0.8436 1.0
H H2 4 0.0635 0.5412 0.8802 1.0
H H3 4 0.0735 0.0499 0.6047 1.0
H H4 4 0.0769 0.5714 0.4780 1.0
H H5 4 0.0776 0.5300 0.1725 1.0
H H6 4 0.0856 0.1969 0.0117 1.0
H H7 4 0.0909 0.1611 0.1738 1.0
H H8 4 0.1395 0.6747 0.3363 1.0
H H9 4 0.1827 0.7033 0.7524 1.0
H H10 4 0.2172 0.1896 0.4523 1.0
H H11 4 0.2175 0.1345 0.5271 1.0
H H12 4 0.2385 0.0513 0.4674 1.0
H H13 4 0.2479 0.5986 0.1303 1.0
H H14 4 0.2796 0.2357 0.7701 1.0
H H15 4 0.3599 0.0667 0.3649 1.0
H H16 4 0.3957 0.6094 0.9336 1.0
H H17 4 0.3991 0.7309 0.1150 1.0
H H18 4 0.4189 0.0785 0.2638 1.0
H H19 4 0.4275 0.2459 0.1933 1.0
H H20 4 0.4728 0.0798 0.7652 1.0
C C21 4 0.0129 0.7142 0.5149 1.0
C C22 4 0.0178 0.5020 0.1208 1.0
C C23 4 0.0234 0.1480 0.8096 1.0
C C24 4 0.0594 0.6820 0.0609 1.0
C C25 4 0.0639 0.7175 0.2981 1.0
C C26 4 0.0735 0.2089 0.2083 1.0
C C27 4 0.0893 0.7103 0.7478 1.0
C C28 4 0.1117 0.6390 0.5092 1.0
C C29 4 0.1625 0.1572 0.8171 1.0
C C30 4 0.1865 0.2289 0.7659 1.0
C C31 4 0.1900 0.1213 0.4731 1.0
C C32 4 0.2095 0.6651 0.0986 1.0
C C33 4 0.2864 0.0937 0.8816 1.0
C C34 4 0.3001 0.7456 0.0893 1.0
C C35 4 0.4004 0.0007 0.3523 1.0
C C36 4 0.4227 0.6041 0.8937 1.0
C C37 4 0.4374 0.0083 0.2926 1.0
C C38 4 0.4734 0.1903 0.6824 1.0
C C39 4 0.4849 0.7013 0.8761 1.0
C C40 4 0.4950 0.1832 0.0804 1.0
C C41 4 0.4989 0.0857 0.7250 1.0
N N42 4 0.0338 0.1040 0.4316 1.0
N N43 4 0.2554 0.6555 0.5453 1.0
O O44 4 0.2583 0.0355 0.9288 1.0
O O45 4 0.4095 0.1048 0.8839 1.0
O O46 4 0.4133 0.1051 0.0876 1.0
O O47 4 0.4396 0.6727 0.4600 1.0
]
|
[0.214,0.236,0.114,0.208,0.271,0.443,0.193,0.206,0.13,0.204,0.272,0.167,0.179,0.255,0.334,0.299,0.555,0.488,0.452,0.313,1.0,0.952,0.771,0.752,0.691,0.643,0.603,0.6,0.582,0.544,0.521,0.512,0.504,0.487,0.483,0.477,0.461,0.458,0.453,0.45]
|
COD
|
2013873
|
C15H21N3O3S
|
data_[H84C60S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5524]
_cell_length_b [7.1370]
_cell_length_c [29.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C15S(NO)3]
_chemical_formula_sum '[H84 C60 S4 N12 O12]'
_cell_volume [1540.4050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1989 0.7580 1.0
H H1 4 0.0930 0.6677 0.9307 1.0
H H2 4 0.1058 0.5620 0.6383 1.0
H H3 4 0.1108 0.1356 0.2393 1.0
H H4 4 0.1280 0.1543 0.7216 1.0
H H5 4 0.1305 0.2275 0.3394 1.0
H H6 4 0.1495 0.5636 0.0650 1.0
H H7 4 0.1529 0.6759 0.1096 1.0
H H8 4 0.1806 0.1475 0.1378 1.0
H H9 4 0.1878 0.6719 0.8864 1.0
H H10 4 0.1932 0.5436 0.3161 1.0
H H11 4 0.2120 0.2160 0.4518 1.0
H H12 4 0.2470 0.0580 0.3251 1.0
H H13 4 0.2726 0.5775 0.2701 1.0
H H14 4 0.2983 0.1061 0.4989 1.0
H H15 4 0.3030 0.6171 0.9370 1.0
H H16 4 0.3449 0.2220 0.3583 1.0
H H17 4 0.4229 0.2376 0.4743 1.0
H H18 4 0.4432 0.1028 0.2695 1.0
H H19 4 0.4464 0.2431 0.1305 1.0
H H20 4 0.4553 0.1992 0.7447 1.0
C C21 4 0.1141 0.2320 0.7483 1.0
C C22 4 0.1945 0.6744 0.5583 1.0
C C23 4 0.2050 0.6963 0.9201 1.0
C C24 4 0.2066 0.0150 0.1316 1.0
C C25 4 0.2145 0.5062 0.5806 1.0
C C26 4 0.2395 0.5505 0.4897 1.0
C C27 4 0.2465 0.1926 0.3317 1.0
C C28 4 0.2564 0.1464 0.0559 1.0
C C29 4 0.2733 0.1982 0.7889 1.0
C C30 4 0.2905 0.5066 0.2998 1.0
C C31 4 0.3021 0.2222 0.4812 1.0
C C32 4 0.3797 0.5431 0.6643 1.0
C C33 4 0.3841 0.7138 0.6897 1.0
C C34 4 0.4480 0.2399 0.2747 1.0
C C35 4 0.4685 0.5602 0.3294 1.0
S S36 4 0.2609 0.5677 0.4312 1.0
N N37 4 0.1621 0.6712 0.0801 1.0
N N38 4 0.2079 0.6963 0.5124 1.0
N N39 4 0.2625 0.1202 0.0086 1.0
O O40 4 0.2523 0.6814 0.1833 1.0
O O41 4 0.2926 0.1976 0.5736 1.0
O O42 4 0.4593 0.7251 0.3490 1.0
]
|
[0.419,0.221,0.277,0.587,0.277,0.493,0.307,0.343,0.262,0.449,0.195,0.315,0.377,0.713,0.327,0.509,0.348,0.68,0.641,0.449,1.0,0.758,0.74,0.733,0.715,0.648,0.597,0.588,0.574,0.57,0.553,0.552,0.547,0.525,0.489,0.457,0.434,0.414,0.411,0.395]
|
COD
|
2104962
|
C18H8Br4O2S8
|
data_[H16C36S16Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2781]
_cell_length_b [11.5982]
_cell_length_c [12.1785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C9S4Br2O]
_chemical_formula_sum '[H16 C36 S16 Br8 O4]'
_cell_volume [1233.4389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1980 0.5362 0.0141 1.0
H H1 4 0.2176 0.0046 0.3357 1.0
H H2 4 0.4462 0.5928 0.0583 1.0
H H3 4 0.4728 0.6334 0.8840 1.0
C C4 4 0.1150 0.1577 0.7639 1.0
C C5 4 0.1225 0.5619 0.9299 1.0
C C6 4 0.1343 0.5388 0.8270 1.0
C C7 4 0.2441 0.2199 0.8411 1.0
C C8 4 0.3679 0.5652 0.4081 1.0
C C9 4 0.4002 0.5578 0.5314 1.0
C C10 4 0.4608 0.1665 0.5334 1.0
C C11 4 0.4630 0.5056 0.3658 1.0
C C12 4 0.4747 0.1421 0.4322 1.0
S S13 4 0.0096 0.0919 0.8231 1.0
S S14 4 0.0358 0.1407 0.5967 1.0
S S15 4 0.3150 0.2379 0.0064 1.0
S S16 4 0.3436 0.2034 0.2828 1.0
Br Br17 4 0.2042 0.6527 0.2805 1.0
Br Br18 4 0.2813 0.6310 0.5867 1.0
O O19 4 0.4289 0.5068 0.2528 1.0
]
|
[0.301,0.444,0.307,0.32,0.884,0.591,0.282,0.547,0.249,0.841,0.772,0.459,0.635,0.59,0.635,0.385,0.347,0.777,0.276,0.608,1.0,0.655,0.605,0.564,0.546,0.537,0.458,0.433,0.424,0.371,0.37,0.353,0.345,0.337,0.337,0.335,0.316,0.313,0.312,0.307]
|
COD
|
2241283
|
C20H34Cl2N2O8Re2
|
data_[Re4H68C40N4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [8.5589]
_cell_length_b [17.0970]
_cell_length_c [10.0494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReH17C10NClO4]
_chemical_formula_sum '[Re4 H68 C40 N4 Cl4 O16]'
_cell_volume [1414.7740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0341 0.0294 0.4129 1.0
H H1 4 0.0650 0.7134 0.5374 1.0
H H2 4 0.0711 0.7387 0.1756 1.0
H H3 4 0.1109 0.6697 0.6838 1.0
H H4 4 0.1391 0.2384 0.7004 1.0
H H5 4 0.1606 0.1419 0.9367 1.0
H H6 4 0.1676 0.5365 0.5525 1.0
H H7 4 0.2011 0.2333 0.9491 1.0
H H8 4 0.2273 0.5959 0.4534 1.0
H H9 4 0.2535 0.5038 0.4409 1.0
H H10 4 0.2775 0.7114 0.9447 1.0
H H11 4 0.2984 0.1894 0.7726 1.0
H H12 4 0.3891 0.1670 0.4609 1.0
H H13 4 0.4104 0.7423 0.5610 1.0
H H14 4 0.4236 0.7445 0.4053 1.0
H H15 4 0.4615 0.0602 0.3503 1.0
H H16 4 0.4641 0.6352 0.2055 1.0
H H17 4 0.4768 0.6204 0.9245 1.0
C C18 4 0.0440 0.7109 0.6284 1.0
C C19 4 0.1121 0.1214 0.6629 1.0
C C20 4 0.1342 0.1929 0.8893 1.0
C C21 4 0.1786 0.1900 0.7527 1.0
C C22 4 0.2515 0.5467 0.5050 1.0
C C23 4 0.2915 0.5662 0.0791 1.0
C C24 4 0.3925 0.7257 0.9773 1.0
C C25 4 0.4094 0.5526 0.6067 1.0
C C26 4 0.4563 0.6022 0.1230 1.0
C C27 4 0.4947 0.6521 0.0097 1.0
N N28 4 0.4670 0.0573 0.8138 1.0
Cl Cl29 4 0.1182 0.0971 0.2223 1.0
O O30 4 0.0507 0.0631 0.7111 1.0
O O31 4 0.1182 0.1219 0.5371 1.0
O O32 4 0.1877 0.5802 0.1472 1.0
O O33 4 0.2558 0.5217 0.9728 1.0
]
|
[0.119,0.335,0.117,0.365,0.24,0.956,0.98,0.626,0.433,0.292,0.989,0.71,0.858,0.503,0.186,0.264,0.734,0.32,0.904,0.764,1.0,0.8,0.792,0.746,0.685,0.656,0.614,0.602,0.598,0.59,0.57,0.567,0.561,0.549,0.548,0.547,0.529,0.529,0.523,0.517]
|
COD
|
2239917
|
C21H14N2O2S
|
data_[H28C42S2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7915]
_cell_length_b [9.1960]
_cell_length_c [13.9410]
_cell_angle_alpha [95.8310]
_cell_angle_beta [101.2140]
_cell_angle_gamma [90.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C21S(NO)2]
_chemical_formula_sum '[H28 C42 S2 N4 O4]'
_cell_volume [849.1037]
_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 0.5260 0.6538 1.0
H H1 2 0.0470 0.3330 0.5346 1.0
H H2 2 0.0750 0.1979 0.8183 1.0
H H3 2 0.1240 0.3860 0.9549 1.0
H H4 2 0.1630 0.9553 0.8454 1.0
H H5 2 0.2130 0.9643 0.3396 1.0
H H6 2 0.2380 0.3227 0.1163 1.0
H H7 2 0.2460 0.2398 0.2575 1.0
H H8 2 0.2750 0.5410 0.8091 1.0
H H9 2 0.2860 0.1535 0.5603 1.0
H H10 2 0.2900 0.7755 0.9564 1.0
H H11 2 0.3120 0.8382 0.3995 1.0
H H12 2 0.3530 0.5070 0.4467 1.0
H H13 2 0.4200 0.9970 0.4129 1.0
C C14 2 0.1259 0.1730 0.8860 1.0
C C15 2 0.1356 0.4559 0.6685 1.0
C C16 2 0.1414 0.3419 0.5958 1.0
C C17 2 0.1520 0.2813 0.9667 1.0
C C18 2 0.1744 0.0323 0.9009 1.0
C C19 2 0.2214 0.2465 0.0608 1.0
C C20 2 0.2479 0.9933 0.9969 1.0
C C21 2 0.2679 0.1011 0.0790 1.0
C C22 2 0.2744 0.4650 0.7560 1.0
C C23 2 0.2850 0.2357 0.6109 1.0
C C24 2 0.2904 0.8512 0.6614 1.0
C C25 2 0.3029 0.8492 0.0131 1.0
C C26 2 0.3355 0.9195 0.3649 1.0
C C27 2 0.3418 0.0602 0.1766 1.0
C C28 2 0.3598 0.1783 0.2566 1.0
C C29 2 0.3647 0.8105 0.1059 1.0
C C30 2 0.3825 0.9152 0.1906 1.0
C C31 2 0.4210 0.3605 0.7711 1.0
C C32 2 0.4257 0.2441 0.6992 1.0
C C33 2 0.4811 0.7827 0.6705 1.0
C C34 2 0.4914 0.6585 0.5949 1.0
S S35 2 0.3931 0.6242 0.1210 1.0
N N36 2 0.1344 0.8992 0.6538 1.0
N N37 2 0.4283 0.8637 0.2835 1.0
O O38 2 0.3489 0.6377 0.5222 1.0
O O39 2 0.3525 0.4186 0.3908 1.0
]
|
[0.278,0.31,0.292,0.322,0.148,0.446,0.185,0.313,0.254,0.32,0.497,0.613,0.333,0.462,0.372,0.883,0.304,0.581,0.534,0.88,1.0,0.926,0.838,0.739,0.629,0.543,0.541,0.532,0.462,0.442,0.396,0.374,0.368,0.368,0.355,0.325,0.31,0.296,0.288,0.277]
|
COD
|
2227096
|
C8H21AsN6O5
|
data_[As4H84C32N24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.6545]
_cell_length_b [7.6394]
_cell_length_c [12.6319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AsH21C8N6O5]
_chemical_formula_sum '[As4 H84 C32 N24 O20]'
_cell_volume [1529.0165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.3547 0.1973 0.4564 1.0
H H1 4 0.0958 0.0050 0.6560 1.0
H H2 4 0.0990 0.1130 0.4370 1.0
H H3 4 0.1056 0.4102 0.8020 1.0
H H4 4 0.1296 0.5567 0.5186 1.0
H H5 4 0.1830 0.1530 0.4360 1.0
H H6 4 0.1856 0.4272 0.7117 1.0
H H7 4 0.2370 0.0380 0.3010 1.0
H H8 4 0.2921 0.8680 0.6800 1.0
H H9 4 0.2998 0.0390 0.0850 1.0
H H10 4 0.3017 0.2130 0.9360 1.0
H H11 4 0.3076 0.4560 0.6060 1.0
H H12 4 0.3159 0.4070 0.9410 1.0
H H13 4 0.3230 0.5610 0.7170 1.0
H H14 4 0.3590 0.1100 0.8090 1.0
H H15 4 0.3672 0.2020 0.7140 1.0
H H16 4 0.4600 0.4820 0.9540 1.0
H H17 4 0.4727 0.0280 0.7041 1.0
H H18 4 0.4730 0.3300 0.9500 1.0
H H19 4 0.4800 0.4440 0.1660 1.0
H H20 4 0.4860 0.4990 0.7850 1.0
H H21 4 0.4935 0.1665 0.4164 1.0
C C22 4 0.0037 0.4670 0.1658 1.0
C C23 4 0.0164 0.3834 0.9950 1.0
C C24 4 0.0834 0.4638 0.7248 1.0
C C25 4 0.0899 0.0383 0.2899 1.0
C C26 4 0.0978 0.5496 0.5556 1.0
C C27 4 0.1311 0.4729 0.6705 1.0
C C28 4 0.3031 0.2982 0.0759 1.0
C C29 4 0.4690 0.1103 0.5496 1.0
N N30 4 0.0084 0.0136 0.7386 1.0
N N31 4 0.1265 0.0171 0.2284 1.0
N N32 4 0.1296 0.1056 0.4032 1.0
N N33 4 0.2967 0.8549 0.6207 1.0
N N34 4 0.3023 0.3044 0.9697 1.0
N N35 4 0.3111 0.5554 0.6380 1.0
O O36 4 0.2988 0.0495 0.3418 1.0
O O37 4 0.3125 0.2081 0.5459 1.0
O O38 4 0.3560 0.3928 0.3968 1.0
O O39 4 0.3831 0.2021 0.7987 1.0
O O40 4 0.4974 0.4183 0.9723 1.0
]
|
[0.591,0.591,0.414,0.304,0.938,0.304,0.304,0.249,0.319,0.378,0.907,0.256,0.215,0.351,0.366,0.763,0.833,0.875,0.577,0.227,1.0,0.977,0.734,0.725,0.535,0.483,0.478,0.461,0.458,0.446,0.443,0.437,0.434,0.429,0.42,0.418,0.409,0.322,0.31,0.277]
|
COD
|
2224528
|
C12H9BrO2
|
data_[H36C48Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3614]
_cell_length_b [9.3014]
_cell_length_c [12.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12BrO2]
_chemical_formula_sum '[H36 C48 Br4 O8]'
_cell_volume [1048.7542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0107 0.5052 0.7888 1.0
H H1 4 0.0394 0.1412 0.6475 1.0
H H2 4 0.0531 0.5120 0.0950 1.0
H H3 4 0.0532 0.1730 0.9358 1.0
H H4 4 0.1246 0.0298 0.0826 1.0
H H5 4 0.2158 0.1761 0.3583 1.0
H H6 4 0.3151 0.5595 0.7148 1.0
H H7 4 0.4483 0.1653 0.4267 1.0
H H8 4 0.4533 0.0590 0.7159 1.0
C C9 4 0.0587 0.0416 0.6631 1.0
C C10 4 0.1477 0.1753 0.9645 1.0
C C11 4 0.1906 0.0901 0.0516 1.0
C C12 4 0.2313 0.5993 0.2617 1.0
C C13 4 0.2458 0.2338 0.4183 1.0
C C14 4 0.3345 0.0916 0.0961 1.0
C C15 4 0.3790 0.5986 0.3159 1.0
C C16 4 0.3803 0.0021 0.1844 1.0
C C17 4 0.3850 0.2273 0.4589 1.0
C C18 4 0.4234 0.6858 0.4033 1.0
C C19 4 0.4337 0.1855 0.0499 1.0
C C20 4 0.4815 0.5034 0.2735 1.0
Br Br21 4 0.2915 0.6916 0.9707 1.0
O O22 4 0.1531 0.7005 0.2538 1.0
O O23 4 0.1996 0.0273 0.7164 1.0
]
|
[0.276,0.294,0.296,0.329,0.212,0.268,0.353,0.369,0.255,0.361,0.598,0.394,0.347,0.379,0.468,0.482,0.478,0.455,0.559,0.566,1.0,0.845,0.822,0.608,0.579,0.574,0.509,0.484,0.458,0.443,0.432,0.418,0.401,0.393,0.362,0.359,0.328,0.321,0.301,0.297]
|
COD
|
2223562
|
C8H6F3N5O2
|
data_[H12C16N10O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8564]
_cell_length_b [9.5989]
_cell_length_c [11.9170]
_cell_angle_alpha [90.0200]
_cell_angle_beta [101.3400]
_cell_angle_gamma [98.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C8N5O2F3]
_chemical_formula_sum '[H12 C16 N10 O4 F6]'
_cell_volume [538.3748]
_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 0.0072 0.0667 0.6502 1.0
H H1 2 0.1579 0.6407 0.2088 1.0
H H2 2 0.2837 0.0335 0.8177 1.0
H H3 2 0.3054 0.8334 0.1092 1.0
H H4 2 0.4163 0.7691 0.6798 1.0
H H5 2 0.4305 0.5945 0.3831 1.0
C C6 2 0.0725 0.2678 0.5049 1.0
C C7 2 0.0877 0.1692 0.1485 1.0
C C8 2 0.1751 0.1275 0.6775 1.0
C C9 2 0.1930 0.3036 0.0912 1.0
C C10 2 0.2548 0.2409 0.6141 1.0
C C11 2 0.3271 0.6995 0.2381 1.0
C C12 2 0.4153 0.8133 0.1787 1.0
C C13 2 0.4908 0.6717 0.3422 1.0
N N14 2 0.0790 0.6304 0.6500 1.0
N N15 2 0.1380 0.3773 0.4385 1.0
N N16 2 0.1752 0.8106 0.5379 1.0
N N17 2 0.2582 0.7423 0.6330 1.0
N N18 2 0.3391 0.1041 0.7789 1.0
O O19 2 0.1502 0.8934 0.9011 1.0
O O20 2 0.2404 0.1352 0.2369 1.0
F F21 2 0.0045 0.6113 0.9285 1.0
F F22 2 0.2471 0.2764 0.9891 1.0
F F23 2 0.4227 0.3786 0.1514 1.0
]
|
[0.302,0.242,0.208,0.277,0.249,0.201,0.349,0.433,0.4,0.623,0.453,0.462,0.421,0.353,0.519,0.271,0.338,0.227,0.41,0.567,1.0,0.336,0.298,0.251,0.195,0.177,0.166,0.124,0.094,0.083,0.08,0.074,0.069,0.066,0.066,0.065,0.063,0.059,0.055,0.054]
|
COD
|
2231188
|
C8H7Cu2N3
|
data_[Cu8H28C32N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3027]
_cell_length_b [12.0900]
_cell_length_c [8.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H7C8N3]
_chemical_formula_sum '[Cu8 H28 C32 N12]'
_cell_volume [959.7207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0768 0.1814 0.4216 1.0
Cu Cu1 4 0.3551 0.1152 0.6255 1.0
H H2 4 0.0228 0.5856 0.6971 1.0
H H3 4 0.1677 0.7076 0.9157 1.0
H H4 4 0.1992 0.0442 0.1740 1.0
H H5 4 0.3520 0.7475 0.3067 1.0
H H6 4 0.3599 0.0057 0.0218 1.0
H H7 4 0.3695 0.6217 0.2727 1.0
H H8 4 0.4815 0.6784 0.4168 1.0
C C9 4 0.0872 0.6010 0.6361 1.0
C C10 4 0.1740 0.7249 0.4675 1.0
C C11 4 0.1929 0.5232 0.6222 1.0
C C12 4 0.2726 0.2004 0.7519 1.0
C C13 4 0.2797 0.6471 0.4537 1.0
C C14 4 0.2891 0.5463 0.5310 1.0
C C15 4 0.3796 0.6763 0.3535 1.0
C C16 4 0.0191 0.0420 0.4809 0.5
N N17 4 0.0191 0.0420 0.4809 0.5
C C18 4 0.4653 0.0269 0.5303 0.5
N N19 4 0.4653 0.0269 0.5303 0.5
N N20 4 0.0778 0.7019 0.5587 1.0
N N21 4 0.2093 0.2492 0.8232 1.0
]
|
[0.234,0.243,0.295,0.284,0.622,0.322,0.475,0.163,0.47,0.212,0.485,0.604,0.377,0.453,0.2,0.431,0.62,0.516,0.691,0.372,1.0,0.86,0.748,0.724,0.536,0.494,0.459,0.441,0.435,0.382,0.37,0.358,0.355,0.347,0.34,0.332,0.322,0.319,0.315,0.315]
|
COD
|
2212868
|
C16H16N2OS
|
data_[H32C32S2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3342]
_cell_length_b [9.7123]
_cell_length_c [11.2241]
_cell_angle_alpha [110.5830]
_cell_angle_beta [90.7870]
_cell_angle_gamma [104.6710]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C16SN2O]
_chemical_formula_sum '[H32 C32 S2 N4 O2]'
_cell_volume [719.3958]
_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 0.0043 0.9879 0.1299 1.0
H H1 2 0.0056 0.1540 0.6385 1.0
H H2 2 0.0740 0.5453 0.8987 1.0
H H3 2 0.0913 0.8697 0.5692 1.0
H H4 2 0.1429 0.5066 0.3929 1.0
H H5 2 0.1872 0.7816 0.1979 1.0
H H6 2 0.2717 0.8629 0.9847 1.0
H H7 2 0.2886 0.1071 0.2649 1.0
H H8 2 0.2961 0.0120 0.9493 1.0
H H9 2 0.3593 0.3660 0.3973 1.0
H H10 2 0.3730 0.1645 0.7915 1.0
H H11 2 0.3853 0.8786 0.8673 1.0
H H12 2 0.3861 0.8355 0.6137 1.0
H H13 2 0.4010 0.4156 0.7366 1.0
H H14 2 0.4152 0.2191 0.5478 1.0
H H15 2 0.4526 0.7005 0.1178 1.0
C C16 2 0.0326 0.0935 0.1816 1.0
C C17 2 0.0507 0.6685 0.7454 1.0
C C18 2 0.0961 0.8239 0.8249 1.0
C C19 2 0.1131 0.8310 0.3797 1.0
C C20 2 0.1162 0.4021 0.3384 1.0
C C21 2 0.1709 0.8460 0.5032 1.0
C C22 2 0.1816 0.5726 0.7481 1.0
C C23 2 0.2016 0.1643 0.2630 1.0
C C24 2 0.2289 0.7939 0.2825 1.0
C C25 2 0.2440 0.3183 0.3417 1.0
C C26 2 0.2497 0.4176 0.8706 1.0
C C27 2 0.2783 0.9011 0.9144 1.0
C C28 2 0.3463 0.8260 0.5295 1.0
C C29 2 0.4055 0.7746 0.3082 1.0
C C30 2 0.4640 0.7922 0.4330 1.0
C C31 2 0.4693 0.2599 0.7984 1.0
S S32 2 0.1899 0.3564 0.9913 1.0
N N33 2 0.1640 0.5215 0.8491 1.0
N N34 2 0.3743 0.3728 0.7916 1.0
O O35 2 0.2903 0.5407 0.6671 1.0
]
|
[0.235,0.222,0.528,0.45,0.365,0.346,0.52,0.42,0.295,0.477,0.911,0.404,0.342,0.281,0.598,0.584,0.512,0.248,0.548,0.252,1.0,0.999,0.916,0.904,0.853,0.801,0.793,0.768,0.761,0.747,0.733,0.732,0.724,0.615,0.606,0.597,0.586,0.564,0.555,0.553]
|
COD
|
2213430
|
C18H15BrN2O2S
|
data_[H60C72S4Br4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2464]
_cell_length_b [18.7781]
_cell_length_c [7.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C18SBr(NO)2]
_chemical_formula_sum '[H60 C72 S4 Br4 N8 O8]'
_cell_volume [1719.6414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0068 0.5799 0.7839 1.0
H H1 4 0.0334 0.6581 0.5534 1.0
H H2 4 0.0747 0.5506 0.1548 1.0
H H3 4 0.1440 0.2260 0.6640 1.0
H H4 4 0.1564 0.0058 0.5813 1.0
H H5 4 0.1926 0.7032 0.8554 1.0
H H6 4 0.2010 0.5538 0.2174 1.0
H H7 4 0.2162 0.0660 0.2425 1.0
H H8 4 0.2169 0.5828 0.8505 1.0
H H9 4 0.2410 0.5115 0.5097 1.0
H H10 4 0.2629 0.6773 0.3441 1.0
H H11 4 0.3080 0.1960 0.6188 1.0
H H12 4 0.3900 0.5356 0.8136 1.0
H H13 4 0.4038 0.5994 0.3224 1.0
H H14 4 0.4190 0.1407 0.1942 1.0
C C15 4 0.0225 0.1238 0.9594 1.0
C C16 4 0.0386 0.0772 0.8226 1.0
C C17 4 0.0890 0.1197 0.1158 1.0
C C18 4 0.1207 0.0264 0.8389 1.0
C C19 4 0.1399 0.5224 0.1843 1.0
C C20 4 0.1711 0.0689 0.1358 1.0
C C21 4 0.1855 0.0230 0.9967 1.0
C C22 4 0.2631 0.6844 0.8453 1.0
C C23 4 0.2769 0.6134 0.8404 1.0
C C24 4 0.3343 0.6947 0.3356 1.0
C C25 4 0.3349 0.2360 0.6834 1.0
C C26 4 0.3529 0.7313 0.8354 1.0
C C27 4 0.3808 0.5852 0.8204 1.0
C C28 4 0.4174 0.6487 0.3237 1.0
C C29 4 0.4517 0.2451 0.1868 1.0
C C30 4 0.4609 0.7042 0.8203 1.0
C C31 4 0.4685 0.6286 0.8107 1.0
C C32 4 0.4761 0.1738 0.1868 1.0
S S33 4 0.0740 0.1827 0.2845 1.0
Br Br34 4 0.4001 0.0803 0.7352 1.0
N N35 4 0.1611 0.2473 0.2556 1.0
N N36 4 0.2709 0.2258 0.2687 1.0
O O37 4 0.0310 0.7150 0.2424 1.0
O O38 4 0.1068 0.1504 0.4527 1.0
]
|
[0.105,0.329,0.191,0.222,0.41,0.168,0.488,0.92,0.207,0.523,0.415,0.506,0.132,0.7,0.264,0.351,0.406,0.264,0.505,0.541,1.0,0.665,0.53,0.528,0.508,0.485,0.419,0.396,0.386,0.382,0.376,0.362,0.36,0.353,0.352,0.349,0.347,0.343,0.343,0.338]
|
COD
|
2234088
|
C24H20N4
|
data_[H40C48N8]
loop_
_atom_type_symbol
_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 [I-42m]
_cell_length_a [7.1996]
_cell_length_b [7.1996]
_cell_length_c [17.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [H5C6N]
_chemical_formula_sum '[H40 C48 N8]'
_cell_volume [904.5645]
_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 16 0.0686 0.3230 0.0400 1.0
H H1 8 0.1140 0.1140 0.5579 1.0
H H2 8 0.2400 0.2400 0.6757 1.0
H H3 8 0.2400 0.2400 0.8202 1.0
C C4 8 0.0000 0.2440 0.0000 1.0
C C5 8 0.0693 0.0693 0.6070 1.0
C C6 8 0.0701 0.0701 0.7457 1.0
C C7 8 0.0702 0.0702 0.8847 1.0
C C8 8 0.1372 0.1372 0.6744 1.0
C C9 8 0.1376 0.1376 0.8167 1.0
N N10 8 0.1397 0.1397 0.9564 1.0
]
|
[0.224,0.422,0.658,0.989,0.613,0.218,0.705,0.908,0.835,0.616,0.424,0.297,0.83,0.929,0.878,0.614,0.499,0.618,0.711,0.395,1.0,0.328,0.194,0.148,0.128,0.112,0.11,0.1,0.093,0.089,0.078,0.069,0.059,0.059,0.054,0.041,0.039,0.038,0.037,0.035]
|
COD
|
2226442
|
C14H12Br4
|
data_[H12C14Br4]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6144]
_cell_length_b [7.1770]
_cell_length_c [8.7761]
_cell_angle_alpha [84.7440]
_cell_angle_beta [78.2510]
_cell_angle_gamma [64.5550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7Br2]
_chemical_formula_sum '[H12 C14 Br4]'
_cell_volume [368.3168]
_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 0.0699 0.1672 0.1791 1.0
H H1 2 0.1791 0.7633 0.0185 1.0
H H2 2 0.2495 0.1316 0.3945 1.0
H H3 2 0.3563 0.2876 0.4173 1.0
H H4 2 0.4559 0.6799 0.1704 1.0
H H5 2 0.4563 0.5380 0.7408 1.0
C C6 2 0.0170 0.5900 0.9752 1.0
C C7 2 0.0922 0.2877 0.1455 1.0
C C8 2 0.1575 0.6419 0.0499 1.0
C C9 2 0.2297 0.3393 0.2152 1.0
C C10 2 0.2621 0.5223 0.1655 1.0
C C11 2 0.3431 0.2029 0.3401 1.0
C C12 2 0.4062 0.5854 0.2406 1.0
Br Br13 2 0.2321 0.7252 0.4406 1.0
Br Br14 2 0.3501 0.0039 0.7501 1.0
]
|
[0.224,0.602,0.282,0.386,0.378,0.275,0.29,0.357,0.346,0.304,0.57,0.271,0.259,0.415,0.526,0.544,0.604,0.489,0.313,0.673,1.0,0.887,0.812,0.764,0.757,0.686,0.629,0.624,0.604,0.596,0.552,0.551,0.55,0.516,0.5,0.493,0.477,0.467,0.459,0.452]
|
COD
|
2235413
|
C15H14N4
|
data_[H56C60N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5289]
_cell_length_b [10.4157]
_cell_length_c [11.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N4]
_chemical_formula_sum '[H56 C60 N16]'
_cell_volume [1366.9944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0057 0.6851 0.7895 1.0
H H1 4 0.0581 0.1307 0.0351 1.0
H H2 4 0.0740 0.0552 0.9186 1.0
H H3 4 0.1843 0.0408 0.7940 1.0
H H4 4 0.1904 0.6257 0.4936 1.0
H H5 4 0.2235 0.7005 0.1300 1.0
H H6 4 0.2443 0.2035 0.0899 1.0
H H7 4 0.3007 0.7297 0.3451 1.0
H H8 4 0.3024 0.0334 0.6684 1.0
H H9 4 0.3081 0.1108 0.2915 1.0
H H10 4 0.3422 0.5670 0.9268 1.0
H H11 4 0.4298 0.2034 0.0732 1.0
H H12 4 0.4540 0.6932 0.5510 1.0
H H13 4 0.4848 0.1063 0.7483 1.0
C C14 4 0.0131 0.2458 0.2666 1.0
C C15 4 0.0968 0.1313 0.9710 1.0
C C16 4 0.2212 0.6127 0.5810 1.0
C C17 4 0.2234 0.1258 0.0377 1.0
C C18 4 0.2412 0.7172 0.6628 1.0
C C19 4 0.2464 0.0113 0.1277 1.0
C C20 4 0.2573 0.0716 0.8260 1.0
C C21 4 0.2866 0.6999 0.7905 1.0
C C22 4 0.2914 0.0287 0.2579 1.0
C C23 4 0.2941 0.1218 0.9477 1.0
C C24 4 0.3116 0.5784 0.8391 1.0
C C25 4 0.3282 0.0667 0.7507 1.0
C C26 4 0.4035 0.1679 0.9919 1.0
C C27 4 0.4367 0.1111 0.7978 1.0
C C28 4 0.4731 0.1621 0.9175 1.0
N N29 4 0.0055 0.6253 0.2653 1.0
N N30 4 0.0346 0.0590 0.3441 1.0
N N31 4 0.0629 0.2453 0.8909 1.0
N N32 4 0.0758 0.1361 0.4396 1.0
]
|
[0.717,0.234,0.299,0.32,0.268,0.319,0.569,0.237,0.41,0.612,0.443,0.38,0.463,0.171,0.228,0.665,0.623,0.441,0.514,0.504,1.0,0.751,0.695,0.557,0.504,0.497,0.488,0.482,0.459,0.38,0.377,0.358,0.358,0.335,0.318,0.317,0.309,0.244,0.24,0.23]
|
COD
|
2211548
|
C16H14CoN2O2
|
data_[Co8H112C128N16O16]
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 [Pbca]
_cell_length_a [7.4710]
_cell_length_b [13.8050]
_cell_length_c [26.0960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH14C16(NO)2]
_chemical_formula_sum '[Co8 H112 C128 N16 O16]'
_cell_volume [2691.4672]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.1905 0.5479 0.4886 1.0
H H1 8 0.0035 0.1134 0.5340 1.0
H H2 8 0.0122 0.2484 0.3129 1.0
H H3 8 0.0164 0.2411 0.2122 1.0
H H4 8 0.0321 0.2452 0.1241 1.0
H H5 8 0.0406 0.2494 0.9008 1.0
H H6 8 0.1192 0.6720 0.0375 1.0
H H7 8 0.1434 0.5713 0.8732 1.0
H H8 8 0.1477 0.6788 0.9420 1.0
H H9 8 0.1549 0.6237 0.2469 1.0
H H10 8 0.1558 0.6351 0.7290 1.0
H H11 8 0.1871 0.5786 0.1063 1.0
H H12 8 0.1877 0.1759 0.0135 1.0
H H13 8 0.2062 0.0064 0.2940 1.0
H H14 8 0.2193 0.0116 0.6835 1.0
C C15 8 0.0266 0.7018 0.6155 1.0
C C16 8 0.0351 0.6972 0.3600 1.0
C C17 8 0.0434 0.7029 0.6683 1.0
C C18 8 0.0446 0.6949 0.3070 1.0
C C19 8 0.1103 0.6294 0.5862 1.0
C C20 8 0.1249 0.6228 0.9635 1.0
C C21 8 0.1252 0.6285 0.3899 1.0
C C22 8 0.1419 0.6324 0.6936 1.0
C C23 8 0.1451 0.6237 0.2824 1.0
C C24 8 0.2024 0.5555 0.6123 1.0
C C25 8 0.2034 0.6379 0.0158 1.0
C C26 8 0.2036 0.5244 0.8921 1.0
C C27 8 0.2175 0.5598 0.6663 1.0
C C28 8 0.2190 0.5540 0.3648 1.0
C C29 8 0.2288 0.5545 0.3106 1.0
C C30 8 0.2356 0.5291 0.0866 1.0
N N31 8 0.2104 0.5358 0.9414 1.0
N N32 8 0.2424 0.5415 0.0371 1.0
O O33 8 0.0963 0.6336 0.5359 1.0
O O34 8 0.1170 0.6371 0.4403 1.0
]
|
[0.301,0.075,0.274,0.264,0.342,0.142,0.161,0.533,0.275,0.416,0.934,0.227,0.664,0.37,0.587,0.496,0.754,0.154,0.515,0.198,1.0,0.528,0.52,0.435,0.4,0.367,0.259,0.221,0.191,0.171,0.158,0.156,0.142,0.133,0.133,0.124,0.12,0.111,0.111,0.109]
|
COD
|
2219354
|
C30H34Cl2N6O12Zn3
|
data_[Zn3H34C30N6Cl2O12]
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 [9.1978]
_cell_length_b [9.2108]
_cell_length_c [12.0457]
_cell_angle_alpha [93.6020]
_cell_angle_beta [91.6850]
_cell_angle_gamma [118.2470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3H34C30N6(ClO6)2]
_chemical_formula_sum '[Zn3 H34 C30 N6 Cl2 O12]'
_cell_volume [895.1671]
_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 2 0.1823 0.2370 0.3393 1.0
Zn Zn1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0331 0.3213 0.1178 1.0
H H3 2 0.0631 0.4457 0.6840 1.0
H H4 2 0.0654 0.5849 0.4187 1.0
H H5 2 0.0794 0.6203 0.9501 1.0
H H6 2 0.0799 0.7376 0.3545 1.0
H H7 2 0.1542 0.7392 0.8522 1.0
H H8 2 0.1640 0.9980 0.6007 1.0
H H9 2 0.1731 0.3632 0.9462 1.0
H H10 2 0.2755 0.6755 0.1677 1.0
H H11 2 0.2990 0.1680 0.6360 1.0
H H12 2 0.3084 0.3350 0.7962 1.0
H H13 2 0.3298 0.7220 0.6261 1.0
H H14 2 0.3524 0.8054 0.2753 1.0
H H15 2 0.3606 0.0001 0.9331 1.0
H H16 2 0.3714 0.8128 0.5134 1.0
H H17 2 0.3986 0.9177 0.6303 1.0
H H18 2 0.4716 0.7738 0.1946 1.0
C C19 2 0.0029 0.6306 0.3802 1.0
C C20 2 0.0374 0.8652 0.0819 1.0
C C21 2 0.0792 0.7117 0.9128 1.0
C C22 2 0.1002 0.0083 0.1566 1.0
C C23 2 0.1098 0.3466 0.5410 1.0
C C24 2 0.1228 0.2645 0.8975 1.0
C C25 2 0.1288 0.0979 0.7362 1.0
C C26 2 0.1363 0.8614 0.9959 1.0
C C27 2 0.2028 0.2477 0.8096 1.0
C C28 2 0.2897 0.9980 0.9895 1.0
C C29 2 0.3371 0.1330 0.0688 1.0
C C30 2 0.3533 0.5867 0.2954 1.0
C C31 2 0.3642 0.7221 0.2273 1.0
C C32 2 0.4045 0.8233 0.5928 1.0
C C33 2 0.4232 0.1502 0.3942 1.0
N N34 2 0.0200 0.0272 0.2448 1.0
N N35 2 0.2072 0.0819 0.6492 1.0
N N36 2 0.2499 0.1428 0.1493 1.0
Cl Cl37 2 0.4711 0.6932 0.9385 1.0
O O38 2 0.0402 0.2374 0.4589 1.0
O O39 2 0.2294 0.4460 0.2749 1.0
O O40 2 0.2627 0.4357 0.5575 1.0
O O41 2 0.3037 0.0102 0.3784 1.0
O O42 2 0.4003 0.2794 0.3996 1.0
O O43 2 0.4689 0.6236 0.3691 1.0
]
|
[0.461,0.613,0.41,0.547,0.504,0.429,0.458,0.275,0.583,0.579,0.668,0.508,0.466,0.641,0.645,0.491,0.399,0.728,0.592,0.556,1.0,0.943,0.866,0.72,0.688,0.677,0.675,0.674,0.666,0.663,0.656,0.625,0.606,0.597,0.59,0.579,0.577,0.575,0.572,0.571]
|
COD
|
2212333
|
C11H14N4O4
|
data_[H56C44N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9163]
_cell_length_b [20.7530]
_cell_length_c [11.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(NO)4]
_chemical_formula_sum '[H56 C44 N16 O16]'
_cell_volume [1200.8666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1602 0.6579 1.0
H H1 4 0.0524 0.6578 0.1148 1.0
H H2 4 0.0816 0.7014 0.2231 1.0
H H3 4 0.1445 0.2163 0.3688 1.0
H H4 4 0.1617 0.0131 0.7002 1.0
H H5 4 0.1627 0.5333 0.0952 1.0
H H6 4 0.1633 0.6102 0.9051 1.0
H H7 4 0.1675 0.5424 0.5625 1.0
H H8 4 0.2174 0.6855 0.6303 1.0
H H9 4 0.2737 0.7319 0.8940 1.0
H H10 4 0.3140 0.1686 0.9181 1.0
H H11 4 0.3295 0.1037 0.8503 1.0
H H12 4 0.3966 0.0173 0.6123 1.0
H H13 4 0.4976 0.6790 0.9185 1.0
C C14 4 0.0449 0.1827 0.3305 1.0
C C15 4 0.1538 0.6421 0.8450 1.0
C C16 4 0.2546 0.1497 0.1522 1.0
C C17 4 0.2616 0.5564 0.4993 1.0
C C18 4 0.2748 0.5113 0.1504 1.0
C C19 4 0.3507 0.6623 0.6778 1.0
C C20 4 0.3584 0.6933 0.8647 1.0
C C21 4 0.3812 0.0968 0.3373 1.0
C C22 4 0.3963 0.5657 0.3317 1.0
C C23 4 0.4355 0.1344 0.8947 1.0
C C24 4 0.4562 0.1088 0.1058 1.0
N N25 4 0.2174 0.5328 0.3951 1.0
N N26 4 0.2349 0.1408 0.2705 1.0
N N27 4 0.4332 0.5587 0.2170 1.0
N N28 4 0.4541 0.6021 0.5044 1.0
O O29 4 0.1123 0.1888 0.1015 1.0
O O30 4 0.2188 0.6145 0.7403 1.0
O O31 4 0.3451 0.0926 0.4392 1.0
O O32 4 0.4719 0.7050 0.7562 1.0
]
|
[0.401,0.33,0.337,0.2,0.324,0.341,0.095,0.56,0.476,0.479,0.403,0.54,0.224,0.554,0.757,0.096,0.941,0.398,0.65,0.192,1.0,0.751,0.573,0.408,0.395,0.239,0.239,0.18,0.151,0.144,0.118,0.116,0.1,0.091,0.087,0.076,0.075,0.07,0.068,0.063]
|
COD
|
2206019
|
C7H5NO3S
|
data_[H20C28S4N4O12]
loop_
_atom_type_symbol
_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 [9.4722]
_cell_length_b [6.9227]
_cell_length_c [11.7322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7SNO3]
_chemical_formula_sum '[H20 C28 S4 N4 O12]'
_cell_volume [748.9825]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0588 0.6481 0.8664 1.0
H H1 4 0.1117 0.6233 0.5188 1.0
H H2 4 0.3004 0.6725 0.6815 1.0
H H3 4 0.3838 0.0378 0.9087 1.0
H H4 4 0.4470 0.5508 0.1953 1.0
C C5 4 0.1361 0.6284 0.9328 1.0
C C6 4 0.1685 0.7373 0.5235 1.0
C C7 4 0.2223 0.0356 0.4444 1.0
C C8 4 0.2818 0.7340 0.1206 1.0
C C9 4 0.3373 0.0646 0.5404 1.0
C C10 4 0.3685 0.5699 0.1296 1.0
C C11 4 0.4147 0.2483 0.5331 1.0
S S12 4 0.2107 0.2291 0.3459 1.0
N N13 4 0.3511 0.1580 0.9311 1.0
O O14 4 0.0822 0.1577 0.8379 1.0
O O15 4 0.2454 0.1705 0.2388 1.0
O O16 4 0.4795 0.6921 0.3954 1.0
]
|
[0.286,0.335,0.224,0.265,0.616,0.223,0.765,0.487,0.335,0.325,0.428,0.94,0.645,0.958,0.645,0.499,0.772,0.911,0.954,0.348,1.0,0.925,0.869,0.822,0.712,0.667,0.589,0.581,0.512,0.496,0.46,0.448,0.446,0.404,0.403,0.394,0.372,0.363,0.348,0.325]
|
COD
|
2236258
|
C15H10F2O
|
data_[H40C60O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5690]
_cell_length_b [7.2737]
_cell_length_c [11.3933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C15OF2]
_chemical_formula_sum '[H40 C60 O4 F8]'
_cell_volume [1142.7574]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0091 0.0334 0.6773 1.0
H H1 4 0.0107 0.5873 0.6290 1.0
H H2 4 0.1584 0.5181 0.5994 1.0
H H3 4 0.2334 0.5097 0.2096 1.0
H H4 4 0.2797 0.2153 0.5674 1.0
H H5 4 0.2870 0.0979 0.2610 1.0
H H6 4 0.2945 0.7111 0.5586 1.0
H H7 4 0.3935 0.5653 0.2176 1.0
H H8 4 0.4069 0.1732 0.4307 1.0
H H9 4 0.4546 0.7288 0.0656 1.0
C C10 4 0.0506 0.5061 0.8094 1.0
C C11 4 0.0626 0.5379 0.6954 1.0
C C12 4 0.1275 0.0662 0.4032 1.0
C C13 4 0.1506 0.0026 0.1780 1.0
C C14 4 0.2176 0.1073 0.3908 1.0
C C15 4 0.2271 0.0728 0.2742 1.0
C C16 4 0.2521 0.6072 0.3835 1.0
C C17 4 0.2787 0.5624 0.2813 1.0
C C18 4 0.2957 0.1819 0.4957 1.0
C C19 4 0.3152 0.6833 0.4896 1.0
C C20 4 0.3733 0.5965 0.2864 1.0
C C21 4 0.3876 0.2074 0.4998 1.0
C C22 4 0.4099 0.7184 0.4934 1.0
C C23 4 0.4398 0.6764 0.3916 1.0
C C24 4 0.4596 0.2117 0.1109 1.0
O O25 4 0.4380 0.1734 0.2037 1.0
F F26 4 0.1146 0.0998 0.5144 1.0
F F27 4 0.1601 0.5710 0.3802 1.0
]
|
[0.256,0.228,0.217,0.197,0.488,0.267,0.508,0.727,0.51,0.259,0.755,0.462,0.236,0.256,0.743,0.532,0.519,0.577,0.303,0.193,1.0,0.906,0.574,0.52,0.517,0.427,0.409,0.338,0.255,0.252,0.232,0.214,0.194,0.192,0.19,0.184,0.172,0.171,0.166,0.154]
|
COD
|
2019501
|
C14H18Co2N2O14
|
data_[Co2H18C14N2O14]
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 [P-1]
_cell_length_a [7.3088]
_cell_length_b [7.3343]
_cell_length_c [10.0658]
_cell_angle_alpha [87.7590]
_cell_angle_beta [71.0370]
_cell_angle_gamma [66.1350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH9C7NO7]
_chemical_formula_sum '[Co2 H18 C14 N2 O14]'
_cell_volume [463.9944]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.5000 0.5000 1.0
Co Co1 1 0.5000 0.5000 0.0000 1.0
H H2 2 0.1390 0.6880 0.9380 1.0
H H3 2 0.1836 0.0784 0.3047 1.0
H H4 2 0.2310 0.9840 0.0730 1.0
H H5 2 0.2340 0.5000 0.8840 1.0
H H6 2 0.2390 0.0930 0.9685 1.0
H H7 2 0.3194 0.9024 0.7169 1.0
H H8 2 0.3330 0.2580 0.0950 1.0
H H9 2 0.3553 0.6554 0.5584 1.0
H H10 2 0.3590 0.3350 0.1980 1.0
C C11 2 0.1794 0.3044 0.7027 1.0
C C12 2 0.2067 0.0424 0.3894 1.0
C C13 2 0.2165 0.1321 0.6043 1.0
C C14 2 0.2770 0.8409 0.4128 1.0
C C15 2 0.2884 0.9358 0.6342 1.0
C C16 2 0.3003 0.6853 0.3072 1.0
C C17 2 0.3139 0.7880 0.5383 1.0
N N18 2 0.1713 0.1859 0.4846 1.0
O O19 2 0.0981 0.4796 0.6682 1.0
O O20 2 0.1790 0.0990 0.0537 1.0
O O21 2 0.2349 0.2645 0.8085 1.0
O O22 2 0.2453 0.5843 0.9284 1.0
O O23 2 0.2844 0.5277 0.3544 1.0
O O24 2 0.3336 0.7205 0.1803 1.0
O O25 2 0.4199 0.2847 0.1156 1.0
]
|
[0.287,0.336,0.478,0.522,0.57,0.303,0.617,0.46,0.156,0.435,0.508,0.408,0.6,0.383,0.215,0.738,0.296,0.651,0.284,0.147,1.0,0.904,0.495,0.456,0.437,0.426,0.42,0.417,0.388,0.37,0.368,0.367,0.354,0.351,0.344,0.335,0.332,0.327,0.326,0.321]
|
COD
|
2232402
|
C4H8KLuO12
|
data_[K4Lu4H32C16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [11.3337]
_cell_length_b [11.3337]
_cell_length_c [8.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KLuH8(CO3)4]
_chemical_formula_sum '[K4 Lu4 H32 C16 O48]'
_cell_volume [1144.7838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
H H2 16 0.1019 0.2560 0.4948 1.0
H H3 16 0.1644 0.2394 0.6245 1.0
C C4 16 0.0028 0.2261 0.2053 1.0
O O5 16 0.0037 0.3025 0.3092 1.0
O O6 16 0.0074 0.1171 0.2188 1.0
O O7 16 0.1436 0.2065 0.5429 1.0
]
|
[0.502,0.502,0.799,0.246,0.783,0.389,0.379,0.224,0.566,0.393,0.562,0.455,0.662,0.614,0.732,0.744,0.535,0.455,0.975,0.652,1.0,0.935,0.726,0.713,0.707,0.698,0.51,0.498,0.487,0.484,0.48,0.477,0.463,0.441,0.399,0.39,0.383,0.375,0.361,0.339]
|
COD
|
2242242
|
C20H14ClN3NiO
|
data_[Ni4H56C80N12Cl4O4]
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_1/c]
_cell_length_a [7.5510]
_cell_length_b [17.8689]
_cell_length_c [12.6834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH14C20N3ClO]
_chemical_formula_sum '[Ni4 H56 C80 N12 Cl4 O4]'
_cell_volume [1608.6459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2984 0.5385 0.4605 1.0
H H1 4 0.0361 0.7194 0.6132 1.0
H H2 4 0.0591 0.2077 0.5942 1.0
H H3 4 0.0623 0.1287 0.0238 1.0
H H4 4 0.0705 0.7294 0.2881 1.0
H H5 4 0.1449 0.5128 0.1556 1.0
H H6 4 0.1558 0.1200 0.2006 1.0
H H7 4 0.1994 0.0918 0.6426 1.0
H H8 4 0.2041 0.6077 0.0478 1.0
H H9 4 0.3540 0.7176 0.0301 1.0
H H10 4 0.3668 0.5382 0.9412 1.0
H H11 4 0.4279 0.6171 0.8110 1.0
H H12 4 0.4334 0.2402 0.1304 1.0
H H13 4 0.4520 0.6459 0.4780 1.0
H H14 4 0.4610 0.2173 0.8066 1.0
C C15 4 0.0089 0.7239 0.7662 1.0
C C16 4 0.0092 0.1926 0.8366 1.0
C C17 4 0.0649 0.1857 0.6634 1.0
C C18 4 0.0936 0.1216 0.8689 1.0
C C19 4 0.1169 0.0985 0.9813 1.0
C C20 4 0.1469 0.1161 0.6918 1.0
C C21 4 0.1542 0.0803 0.7923 1.0
C C22 4 0.2109 0.0721 0.2223 1.0
C C23 4 0.2147 0.5346 0.2259 1.0
C C24 4 0.2447 0.0244 0.1445 1.0
C C25 4 0.2594 0.0480 0.3321 1.0
C C26 4 0.2781 0.6338 0.1133 1.0
C C27 4 0.2954 0.6045 0.2207 1.0
C C28 4 0.3301 0.5457 0.6762 1.0
C C29 4 0.3380 0.5224 0.8656 1.0
C C30 4 0.3660 0.6988 0.1023 1.0
C C31 4 0.3738 0.5692 0.7885 1.0
C C32 4 0.3979 0.6459 0.3194 1.0
C C33 4 0.4758 0.7381 0.2007 1.0
C C34 4 0.4922 0.7130 0.3054 1.0
N N35 4 0.2079 0.0392 0.0281 1.0
N N36 4 0.2225 0.0056 0.8159 1.0
N N37 4 0.3976 0.6222 0.4187 1.0
Cl Cl38 4 0.2237 0.1080 0.4319 1.0
O O39 4 0.3645 0.5869 0.5985 1.0
]
|
[0.355,0.271,0.417,0.304,0.33,0.322,0.284,0.246,0.494,0.575,0.376,0.635,0.825,0.643,0.66,0.477,0.415,0.496,0.255,0.323,1.0,0.509,0.505,0.431,0.417,0.36,0.288,0.263,0.23,0.229,0.216,0.204,0.188,0.184,0.174,0.17,0.168,0.162,0.161,0.155]
|
COD
|
2020901
|
C26H24CuN8O9S2
|
data_[Cu4H96C104S8N32O36]
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 [Pbcn]
_cell_length_a [18.1534]
_cell_length_b [7.1814]
_cell_length_c [21.8523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CuH24C26S2N8O9]
_chemical_formula_sum '[Cu4 H96 C104 S8 N32 O36]'
_cell_volume [2848.8150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0297 0.2500 1.0
H H1 8 0.0274 0.2821 0.8372 1.0
H H2 8 0.0320 0.3726 0.2290 0.5
H H3 8 0.0393 0.3728 0.2410 0.5
H H4 8 0.0572 0.2520 0.9795 1.0
H H5 8 0.0692 0.3168 0.5274 1.0
H H6 8 0.0987 0.1351 0.3529 1.0
H H7 8 0.1241 0.4314 0.8856 1.0
H H8 8 0.1735 0.4759 0.4985 1.0
H H9 8 0.1963 0.2796 0.5275 1.0
H H10 8 0.2108 0.0250 0.6845 1.0
H H11 8 0.2360 0.3042 0.2644 1.0
H H12 8 0.2449 0.3736 0.8522 1.0
H H13 8 0.2479 0.1133 0.9830 1.0
C C14 8 0.0077 0.1194 0.1172 1.0
C C15 8 0.0256 0.2285 0.0133 1.0
C C16 8 0.0492 0.2664 0.4908 1.0
C C17 8 0.0535 0.1559 0.0672 1.0
C C18 8 0.0671 0.1578 0.3867 1.0
C C19 8 0.0761 0.2627 0.8226 1.0
C C20 8 0.0946 0.2300 0.4408 1.0
C C21 8 0.1151 0.0289 0.1579 1.0
C C22 8 0.1331 0.3512 0.8519 1.0
C C23 8 0.1544 0.1334 0.7516 1.0
C C24 8 0.2001 0.3593 0.4912 1.0
C C25 8 0.2043 0.3207 0.8310 1.0
C C26 8 0.2158 0.2144 0.7801 1.0
S S27 8 0.1441 0.0974 0.0854 1.0
N N28 8 0.0441 0.0464 0.1682 1.0
N N29 8 0.0862 0.1490 0.7738 1.0
N N30 8 0.1396 0.4762 0.6598 1.0
N N31 8 0.1663 0.0337 0.6980 1.0
O O32 8 0.0851 0.4127 0.6326 1.0
O O33 8 0.1323 0.4302 0.2072 1.0
O O34 8 0.1689 0.2660 0.4400 1.0
O O35 8 0.2026 0.4430 0.6393 1.0
O O36 4 0.0000 0.3111 0.2500 1.0
]
|
[0.173,0.197,0.141,0.597,0.687,0.147,0.251,0.556,0.31,0.421,0.89,0.2,0.27,0.461,0.948,0.31,0.9,0.594,0.312,0.6,1.0,0.594,0.533,0.41,0.39,0.39,0.327,0.311,0.308,0.282,0.281,0.233,0.223,0.22,0.208,0.203,0.193,0.191,0.18,0.177]
|
COD
|
2013246
|
C13H13N3O
|
data_[H52C52N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5633]
_cell_length_b [10.4599]
_cell_length_c [20.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13N3O]
_chemical_formula_sum '[H52 C52 N12 O4]'
_cell_volume [1176.6414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0025 0.1182 0.2532 1
H H1 4 0.0089 0.7011 0.8822 1
H H2 4 0.0547 0.7341 0.6253 1
H H3 4 0.0910 0.1011 0.5698 1
H H4 4 0.1327 0.5138 0.4470 1
H H5 4 0.1875 0.6104 0.9244 1
H H6 4 0.2468 0.1275 0.1688 1
H H7 4 0.2525 0.0753 0.8552 1
H H8 4 0.3404 0.1339 0.4371 1
H H9 4 0.3709 0.6259 0.1386 1
H H10 4 0.3738 0.1679 0.7522 1
H H11 4 0.3776 0.6791 0.8322 1
H H12 4 0.3869 0.2243 0.0241 1
C C13 4 0.0303 0.6169 0.9006 1
C C14 4 0.1287 0.0602 0.2521 1
C C15 4 0.1656 0.5303 0.8012 1
C C16 4 0.1679 0.7328 0.5945 1
C C17 4 0.2753 0.0660 0.2017 1
C C18 4 0.2969 0.6494 0.5007 1
C C19 4 0.3518 0.6168 0.7996 1
C C20 4 0.3571 0.6833 0.1035 1
C C21 4 0.3759 0.0156 0.8543 1
C C22 4 0.4668 0.5193 0.6991 1
C C23 4 0.4736 0.1880 0.4418 1
C C24 4 0.4993 0.7284 0.5065 1
C C25 4 0.5000 0.1097 0.7514 1
N N26 4 0.1330 0.6489 0.5446 1
N N27 4 0.2527 0.5659 0.4487 1
N N28 4 0.4050 0.5681 0.3997 1
O O29 4 0.0089 0.5255 0.8490 1
]
|
[0.307,0.259,0.212,0.3,0.211,0.201,0.375,0.38,0.284,0.188,0.216,0.217,0.635,0.502,0.605,0.983,0.178,0.337,0.277,0.342,1.0,0.654,0.434,0.286,0.27,0.23,0.23,0.221,0.22,0.186,0.161,0.139,0.128,0.126,0.108,0.107,0.098,0.096,0.093,0.082]
|
COD
|
2219551
|
C16H14N2O2
|
data_[H56C64N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8892]
_cell_length_b [26.5630]
_cell_length_c [10.8077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NO]
_chemical_formula_sum '[H56 C64 N8 O8]'
_cell_volume [1362.3613]
_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 0.0560 0.0244 0.1156 1.0
H H1 4 0.0640 0.0871 0.5777 1.0
H H2 4 0.0848 0.6014 0.1674 1.0
H H3 4 0.1026 0.2378 0.8165 1.0
H H4 4 0.1557 0.6657 0.0375 1.0
H H5 4 0.1730 0.6766 0.6510 1.0
H H6 4 0.2662 0.1487 0.0614 1.0
H H7 4 0.2786 0.5264 0.9702 1.0
H H8 4 0.2846 0.0369 0.9345 1.0
H H9 4 0.3456 0.0288 0.3169 1.0
H H10 4 0.3778 0.5920 0.3676 1.0
H H11 4 0.3956 0.1442 0.6372 1.0
H H12 4 0.4026 0.7367 0.0227 1.0
H H13 4 0.4622 0.6072 0.6203 1.0
C C14 4 0.0340 0.0016 0.1777 1.0
C C15 4 0.0408 0.0650 0.6410 1.0
C C16 4 0.0917 0.2256 0.1613 1.0
C C17 4 0.1651 0.5285 0.8879 1.0
C C18 4 0.1715 0.0351 0.8520 1.0
C C19 4 0.2044 0.0046 0.2973 1.0
C C20 4 0.2127 0.0693 0.7617 1.0
C C21 4 0.2321 0.6239 0.1959 1.0
C C22 4 0.2738 0.6771 0.7358 1.0
C C23 4 0.2746 0.6623 0.1184 1.0
C C24 4 0.3302 0.1914 0.2184 1.0
C C25 4 0.3810 0.1522 0.1431 1.0
C C26 4 0.4052 0.6184 0.3154 1.0
C C27 4 0.4326 0.1074 0.7956 1.0
C C28 4 0.4940 0.6961 0.1596 1.0
C C29 4 0.4997 0.1422 0.7212 1.0
N N30 4 0.0142 0.2402 0.7376 1.0
N N31 4 0.2085 0.7089 0.8126 1.0
O O32 4 0.0304 0.7225 0.4517 1.0
O O33 4 0.4605 0.2339 0.4165 1.0
]
|
[0.568,0.476,0.394,0.569,0.573,0.381,0.396,0.667,0.38,0.659,0.236,0.309,0.311,0.29,0.653,0.333,0.482,0.937,0.311,0.247,1.0,0.548,0.464,0.37,0.251,0.202,0.135,0.134,0.117,0.115,0.107,0.107,0.105,0.099,0.097,0.095,0.092,0.082,0.081,0.08]
|
COD
|
2012998
|
C22H32CuN2O6
|
data_[Cu2H64C44N4O12]
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 [8.4620]
_cell_length_b [6.6120]
_cell_length_c [21.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH32C22(NO3)2]
_chemical_formula_sum '[Cu2 H64 C44 N4 O12]'
_cell_volume [1182.6752]
_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 0.5000 1.0
H H1 4 0.0273 0.0820 0.1171 1.0
H H2 4 0.0349 0.2092 0.6519 1.0
H H3 4 0.1104 0.6334 0.2202 1.0
H H4 4 0.1587 0.2482 0.4086 1.0
H H5 4 0.1804 0.1391 0.1695 1.0
H H6 4 0.1819 0.1590 0.7945 1.0
H H7 4 0.1859 0.7059 0.7715 1.0
H H8 4 0.1893 0.1892 0.0664 1.0
H H9 4 0.2459 0.0046 0.8492 1.0
H H10 4 0.2469 0.7210 0.7084 1.0
H H11 4 0.3657 0.0298 0.7376 1.0
H H12 4 0.4309 0.6237 0.2924 1.0
H H13 4 0.4366 0.1932 0.3136 1.0
H H14 4 0.4593 0.0817 0.6094 1.0
H H15 4 0.4732 0.6822 0.4592 1.0
H H16 4 0.4937 0.1581 0.8700 1.0
C C17 4 0.0971 0.1907 0.1356 1.0
C C18 4 0.2079 0.7034 0.2398 1.0
C C19 4 0.2179 0.6896 0.5175 1.0
C C20 4 0.2237 0.1343 0.4186 1.0
C C21 4 0.2754 0.6691 0.9728 1.0
C C22 4 0.2772 0.0864 0.8167 1.0
C C23 4 0.3353 0.5517 0.2704 1.0
C C24 4 0.3576 0.1124 0.3916 1.0
C C25 4 0.4012 0.2338 0.8470 1.0
C C26 4 0.4104 0.7025 0.9484 1.0
C C27 4 0.4503 0.5608 0.9076 1.0
N N28 4 0.1852 0.5014 0.9581 1.0
O O29 4 0.0967 0.7488 0.5381 1.0
O O30 4 0.1679 0.2222 0.5898 1.0
O O31 4 0.2906 0.5283 0.5311 1.0
]
|
[0.252,0.299,0.204,0.286,0.323,0.617,0.204,0.134,0.119,0.186,0.477,0.186,0.518,0.625,0.625,0.587,0.198,0.567,0.167,0.649,1.0,0.791,0.759,0.755,0.711,0.593,0.443,0.442,0.439,0.384,0.384,0.383,0.359,0.33,0.32,0.3,0.265,0.264,0.263,0.255]
|
COD
|
2016946
|
C12H5Ag3N4O8
|
data_[Ag12H20C48N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3120]
_cell_length_b [10.1580]
_cell_length_c [14.5874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3H5C12(NO2)4]
_chemical_formula_sum '[Ag12 H20 C48 N16 O32]'
_cell_volume [1458.6808]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1504 0.5043 0.9796 1.0
Ag Ag1 4 0.2454 0.5005 0.6649 1.0
Ag Ag2 4 0.2837 0.0370 0.8638 1.0
H H3 4 0.0669 0.1982 0.9085 1.0
H H4 4 0.1144 0.6621 0.1578 1.0
H H5 4 0.3118 0.2376 0.5809 1.0
H H6 4 0.3621 0.6964 0.1808 1.0
H H7 4 0.4730 0.1512 0.7817 1.0
C C8 4 0.0344 0.2323 0.8411 1.0
C C9 4 0.0435 0.2496 0.6894 1.0
C C10 4 0.0658 0.6657 0.3518 1.0
C C11 4 0.0750 0.6835 0.1988 1.0
C C12 4 0.1157 0.2027 0.6310 1.0
C C13 4 0.1257 0.6092 0.4618 1.0
C C14 4 0.3188 0.5888 0.8730 1.0
C C15 4 0.3862 0.6636 0.9776 1.0
C C16 4 0.3926 0.7105 0.1329 1.0
C C17 4 0.4522 0.2137 0.0684 1.0
C C18 4 0.4886 0.7464 0.5019 1.0
C C19 4 0.4927 0.6984 0.6557 1.0
N N20 4 0.0949 0.1979 0.7866 1.0
N N21 4 0.1258 0.6320 0.2949 1.0
N N22 4 0.3386 0.6422 0.0440 1.0
N N23 4 0.4576 0.1751 0.9082 1.0
O O24 4 0.0765 0.6504 0.5156 1.0
O O25 4 0.0784 0.0977 0.5829 1.0
O O26 4 0.2133 0.5266 0.8475 1.0
O O27 4 0.2143 0.2301 0.1421 1.0
O O28 4 0.2193 0.5285 0.4917 1.0
O O29 4 0.3439 0.2162 0.5435 1.0
O O30 4 0.3771 0.6015 0.8198 1.0
O O31 4 0.4977 0.1266 0.1326 1.0
]
|
[0.338,0.37,0.276,0.474,0.238,0.458,0.594,0.424,0.37,0.354,0.183,0.367,0.417,0.463,0.69,0.467,0.619,0.249,0.491,0.424,1.0,0.85,0.783,0.668,0.656,0.626,0.572,0.536,0.517,0.458,0.436,0.374,0.368,0.355,0.348,0.346,0.34,0.336,0.335,0.333]
|
COD
|
2204136
|
C7H8N2O4
|
data_[H32C28N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0372]
_cell_length_b [17.1314]
_cell_length_c [9.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(NO2)2]
_chemical_formula_sum '[H32 C28 N8 O16]'
_cell_volume [788.1643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0837 0.5696 0.4663 1.0
H H1 4 0.0986 0.2224 0.9160 1.0
H H2 4 0.1423 0.5554 0.1355 1.0
H H3 4 0.1494 0.7141 0.7362 1.0
H H4 4 0.1955 0.5832 0.9948 1.0
H H5 4 0.3138 0.5024 0.0659 1.0
H H6 4 0.3217 0.0651 0.8151 1.0
H H7 4 0.4766 0.1866 0.4407 1.0
C C8 4 0.0522 0.2247 0.8109 1.0
C C9 4 0.0624 0.6649 0.3588 1.0
C C10 4 0.2202 0.1632 0.7663 1.0
C C11 4 0.2751 0.5552 0.0855 1.0
C C12 4 0.2798 0.0566 0.1866 1.0
C C13 4 0.3639 0.1619 0.3548 1.0
C C14 4 0.4540 0.0938 0.3205 1.0
N N15 4 0.0288 0.0935 0.1097 1.0
N N16 4 0.1142 0.1975 0.2704 1.0
O O17 4 0.2069 0.0955 0.8279 1.0
O O18 4 0.2796 0.6956 0.4388 1.0
O O19 4 0.3412 0.5053 0.6391 1.0
O O20 4 0.3468 0.1748 0.6854 1.0
]
|
[0.248,0.323,0.115,0.515,0.373,0.529,0.416,0.943,0.272,0.277,0.764,0.429,0.217,0.461,0.486,0.886,0.786,0.379,0.37,0.23,1.0,0.983,0.939,0.897,0.78,0.629,0.522,0.499,0.467,0.465,0.43,0.43,0.424,0.381,0.348,0.331,0.305,0.287,0.282,0.274]
|
COD
|
2200599
|
C6H7N
|
data_[H28C24N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6593]
_cell_length_b [7.0878]
_cell_length_c [11.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N]
_chemical_formula_sum '[H28 C24 N4]'
_cell_volume [553.9273]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0061 0.0592 0.2539 1.0
H H1 4 0.0432 0.7040 0.7563 1.0
H H2 4 0.0751 0.1852 0.0765 1.0
H H3 4 0.1217 0.6490 0.0386 0.8
H H4 4 0.1468 0.7174 0.0004 0.2
H H5 4 0.1776 0.4974 0.0257 0.2
H H6 4 0.2219 0.4090 0.4155 0.2
H H7 4 0.2359 0.4758 0.9799 0.8
H H8 4 0.2440 0.8632 0.3414 1.0
H H9 4 0.2449 0.6810 0.9232 0.8
C C10 4 0.0244 0.0479 0.6023 1.0
C C11 4 0.0556 0.1249 0.7101 1.0
C C12 4 0.1293 0.0306 0.2168 1.0
C C13 4 0.1606 0.5923 0.9658 1.0
C C14 4 0.1716 0.1045 0.1109 1.0
C C15 4 0.2317 0.0852 0.7680 1.0
N N16 4 0.1583 0.9314 0.5536 1.0
]
|
[0.317,0.328,0.264,0.367,0.515,0.543,0.379,0.326,0.22,0.224,0.521,0.338,0.553,0.558,0.408,0.541,0.371,0.634,0.588,0.781,1.0,0.81,0.708,0.602,0.596,0.513,0.473,0.471,0.452,0.438,0.429,0.416,0.391,0.366,0.364,0.268,0.268,0.242,0.237,0.236]
|
COD
|
1545014
|
C19H20N4OS
|
data_[H80C76S4N16O4]
loop_
_atom_type_symbol
_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 [10.4024]
_cell_length_b [17.7970]
_cell_length_c [10.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C19SN4O]
_chemical_formula_sum '[H80 C76 S4 N16 O4]'
_cell_volume [1753.5469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0725 0.7103 1.0
H H1 4 0.0267 0.0269 0.8522 1.0
H H2 4 0.0539 0.1861 0.8401 1.0
H H3 4 0.0652 0.5583 0.2010 1.0
H H4 4 0.1447 0.6285 0.4747 1.0
H H5 4 0.1470 0.6690 0.1404 1.0
H H6 4 0.1654 0.0159 0.4272 1.0
H H7 4 0.1743 0.6741 0.8698 1.0
H H8 4 0.2634 0.2164 0.4140 1.0
H H9 4 0.2666 0.0828 0.5107 1.0
H H10 4 0.3114 0.5075 0.8036 1.0
H H11 4 0.3163 0.2402 0.8276 1.0
H H12 4 0.3218 0.5021 0.0336 1.0
H H13 4 0.3865 0.6873 0.2058 1.0
H H14 4 0.3871 0.6366 0.5515 1.0
H H15 4 0.4088 0.0609 0.3846 1.0
H H16 4 0.4162 0.6798 0.9473 1.0
H H17 4 0.4574 0.0931 0.1723 1.0
H H18 4 0.4613 0.0202 0.8783 1.0
H H19 4 0.4767 0.1589 0.7116 1.0
C C20 4 0.0211 0.1416 0.8779 1.0
C C21 4 0.0560 0.0717 0.8135 1.0
C C22 4 0.1355 0.6493 0.6651 1.0
C C23 4 0.1474 0.2010 0.1127 1.0
C C24 4 0.1625 0.5648 0.2256 1.0
C C25 4 0.1997 0.6388 0.5712 1.0
C C26 4 0.2088 0.0637 0.8398 1.0
C C27 4 0.2110 0.6309 0.1906 1.0
C C28 4 0.2175 0.6655 0.8049 1.0
C C29 4 0.2275 0.0943 0.2299 1.0
C C30 4 0.2545 0.5076 0.2965 1.0
C C31 4 0.2619 0.0340 0.4647 1.0
C C32 4 0.3112 0.0427 0.3449 1.0
C C33 4 0.3440 0.6433 0.6169 1.0
C C34 4 0.3528 0.6416 0.2287 1.0
C C35 4 0.3611 0.6692 0.8511 1.0
C C36 4 0.3970 0.5186 0.3320 1.0
C C37 4 0.4245 0.6573 0.7567 1.0
C C38 4 0.4451 0.5855 0.3002 1.0
S S39 4 0.1242 0.2078 0.5703 1.0
N N40 4 0.0981 0.1403 0.0315 1.0
N N41 4 0.1459 0.0737 0.1025 1.0
N N42 4 0.2289 0.1708 0.2406 1.0
N N43 4 0.3146 0.2119 0.3596 1.0
O O44 4 0.2917 0.1140 0.8946 1.0
]
|
[0.236,0.546,0.208,0.31,0.58,0.417,0.11,0.437,0.291,0.266,0.53,0.236,0.221,0.284,0.265,0.789,0.25,0.618,0.33,0.693,1.0,0.666,0.633,0.611,0.385,0.353,0.323,0.32,0.305,0.276,0.276,0.269,0.235,0.199,0.186,0.18,0.166,0.161,0.154,0.144]
|
COD
|
2221425
|
C5H9InNO10
|
data_[In16H144C80N16O160]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [Fdd2]
_cell_length_a [15.8498]
_cell_length_b [31.1643]
_cell_length_c [8.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [InH9C5NO10]
_chemical_formula_sum '[In16 H144 C80 N16 O160]'
_cell_volume [4278.4781]
_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
[
In In0 16 0.0137 0.3147 0.3327 1.0
H H1 16 0.0010 0.3173 0.9207 0.5
H H2 16 0.0034 0.4238 0.9184 1.0
H H3 16 0.0056 0.0364 0.6168 1.0
H H4 16 0.0188 0.2848 0.8153 0.5
H H5 16 0.0350 0.0454 0.3140 1.0
H H6 16 0.0438 0.0055 0.0540 1.0
H H7 16 0.0535 0.4587 0.8551 1.0
H H8 16 0.0813 0.0176 0.5225 1.0
H H9 16 0.0958 0.1357 0.5256 1.0
H H10 16 0.1123 0.3788 0.6368 1.0
C C11 16 0.0206 0.0215 0.5223 1.0
C C12 16 0.0334 0.2489 0.5817 1.0
C C13 16 0.0620 0.2455 0.0823 1.0
C C14 16 0.0760 0.1164 0.0196 1.0
C C15 16 0.1128 0.3756 0.1357 1.0
N N16 16 0.0027 0.4512 0.8892 1.0
O O17 16 0.0047 0.1350 0.0125 1.0
O O18 16 0.0119 0.3117 0.8270 0.5
O O19 16 0.0415 0.3582 0.1416 1.0
O O20 16 0.0645 0.2214 0.6683 1.0
O O21 16 0.0769 0.2723 0.4939 1.0
O O22 16 0.0902 0.2186 0.9888 1.0
O O23 16 0.1008 0.0917 0.1213 1.0
O O24 16 0.1017 0.2686 0.1750 1.0
O O25 16 0.1082 0.1172 0.4572 1.0
O O26 16 0.1116 0.1493 0.7802 1.0
O O27 8 0.0000 0.0000 0.1070 1.0
]
|
[0.996,0.806,0.335,0.806,0.97,0.347,0.861,0.548,0.835,0.67,0.268,0.912,0.59,0.578,0.646,0.253,0.598,0.548,0.696,0.525,1.0,0.6,0.549,0.467,0.461,0.457,0.433,0.375,0.342,0.33,0.322,0.319,0.258,0.251,0.231,0.23,0.226,0.224,0.223,0.222]
|
COD
|
2300595
|
C96H126Mg3N36
|
data_[Mg1.5003H126C96N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6712]
_cell_length_b [10.6712]
_cell_length_c [24.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg1.5003H126C96N36]
_chemical_formula_sum '[Mg1.5003 H126 C96 N36]'
_cell_volume [2431.3927]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 -0.0000 0.0000 0.5000 0.5001
H H1 18 0.0019 0.4478 0.1348 0.45
H H2 18 0.0099 0.6299 0.6171 1.0
H H3 18 0.0141 0.5080 0.8636 0.55
H H4 18 0.0214 0.2072 0.9495 1.0
H H5 18 0.0258 0.2601 0.8237 0.55
H H6 18 0.0305 0.2086 0.8344 0.45
H H7 18 0.0618 0.2083 0.1691 0.45
H H8 18 0.0738 0.9178 0.1593 0.55
H H9 18 0.0748 0.5724 0.9611 1.0
H H10 18 0.0824 0.1985 0.7206 1.0
C C11 18 0.0104 0.4555 0.2210 1.0
C C12 18 0.0204 0.2388 0.6995 1.0
C C13 18 0.0396 0.6040 0.7271 1.0
C C14 18 0.0560 0.2548 0.6406 1.0
C C15 18 0.0721 0.5839 0.8311 1.0
C C16 6 0.0000 0.0000 0.3701 1.0
N N17 18 0.0412 0.1428 0.6100 1.0
N N18 18 0.0734 0.1830 0.5564 1.0
]
|
[0.481,0.499,0.422,0.217,0.441,0.894,0.976,0.965,0.983,0.502,0.22,0.293,0.68,0.629,0.652,0.227,0.738,0.629,0.712,0.422,1.0,0.811,0.806,0.63,0.512,0.48,0.362,0.295,0.272,0.266,0.246,0.234,0.231,0.207,0.188,0.174,0.148,0.135,0.135,0.134]
|
COD
|
2312573
|
C18H14Br2N6OZn
|
data_[Zn4H56C72Br8N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4614]
_cell_length_b [14.1299]
_cell_length_c [10.1503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH14C18Br2N6O]
_chemical_formula_sum '[Zn4 H56 C72 Br8 N24 O4]'
_cell_volume [2074.0934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1446 0.7500 0.9556 1.0
H H1 8 0.0125 0.1125 0.0099 1.0
H H2 8 0.0718 0.1450 0.3260 1.0
H H3 8 0.0922 0.1308 0.6743 1.0
H H4 8 0.1220 0.7020 0.7380 1.0
H H5 8 0.1500 0.0054 0.3569 1.0
H H6 8 0.1620 0.5133 0.7042 1.0
H H7 8 0.1685 0.1084 0.9644 1.0
C C8 8 0.0380 0.5791 0.3450 1.0
C C9 8 0.0386 0.0887 0.3257 1.0
C C10 8 0.0441 0.1692 0.9992 1.0
C C11 8 0.0572 0.0757 0.6739 1.0
C C12 8 0.0860 0.6703 0.3664 1.0
C C13 8 0.0863 0.0049 0.3446 1.0
C C14 8 0.0983 0.5114 0.6919 1.0
C C15 8 0.1380 0.1660 0.9725 1.0
C C16 4 0.1851 0.2500 0.9583 1.0
C C17 4 0.2153 0.7500 0.4209 1.0
Br Br18 8 0.2009 0.6045 0.0321 1.0
N N19 8 0.0525 0.5926 0.6928 1.0
N N20 8 0.1745 0.6660 0.4042 1.0
N N21 4 0.0028 0.7500 0.9896 1.0
N N22 4 0.0390 0.7500 0.3462 1.0
O O23 4 0.1482 0.7500 0.7593 1.0
]
|
[0.226,0.237,0.136,0.3,0.206,0.424,0.514,0.501,0.527,0.643,0.399,0.195,0.783,0.405,0.241,0.539,0.368,0.575,0.488,0.66,1.0,0.474,0.455,0.445,0.42,0.328,0.319,0.307,0.284,0.277,0.26,0.206,0.2,0.182,0.18,0.179,0.179,0.178,0.176,0.17]
|
COD
|
1546711
|
C11H9F3N2O3S
|
data_[H72C88S8N16O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3717]
_cell_length_b [12.5726]
_cell_length_c [26.4454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C11SN2(OF)3]
_chemical_formula_sum '[H72 C88 S8 N16 O24 F24]'
_cell_volume [2451.0109]
_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 0.0490 0.6073 0.5452 1.0
H H1 8 0.0500 0.6312 0.6272 1.0
H H2 8 0.0950 0.5867 0.7717 1.0
H H3 8 0.1560 0.1184 0.0318 1.0
H H4 8 0.1590 0.1093 0.1195 1.0
H H5 8 0.1630 0.7359 0.8263 1.0
H H6 8 0.1980 0.7305 0.4933 1.0
H H7 8 0.2410 0.5994 0.2890 1.0
H H8 8 0.2430 0.0846 0.2015 1.0
C C9 8 0.0681 0.5490 0.9099 1.0
C C10 8 0.1114 0.6682 0.5579 1.0
C C11 8 0.1276 0.6594 0.7586 1.0
C C12 8 0.1700 0.7436 0.7905 1.0
C C13 8 0.1835 0.7405 0.1883 1.0
C C14 8 0.1925 0.7389 0.1324 1.0
C C15 8 0.1987 0.7421 0.5282 1.0
C C16 8 0.2171 0.1721 0.0513 1.0
C C17 8 0.2178 0.6601 0.2693 1.0
C C18 8 0.2185 0.1633 0.1037 1.0
C C19 8 0.2254 0.6512 0.2170 1.0
S S20 8 0.2367 0.5400 0.4089 1.0
N N21 8 0.1101 0.6799 0.6082 1.0
N N22 8 0.1339 0.6659 0.7082 1.0
O O23 8 0.1258 0.0048 0.8688 1.0
O O24 8 0.1607 0.5277 0.4589 1.0
O O25 8 0.1864 0.1424 0.3980 1.0
F F26 8 0.0257 0.0436 0.6333 1.0
F F27 8 0.0447 0.0256 0.5525 1.0
F F28 8 0.1211 0.6499 0.9158 1.0
]
|
[0.84,0.553,0.534,0.467,0.694,0.416,0.332,0.389,0.568,0.683,0.886,0.443,0.282,0.575,0.559,0.806,0.726,0.905,0.598,0.2,1.0,0.94,0.855,0.645,0.614,0.536,0.531,0.522,0.439,0.42,0.41,0.41,0.392,0.376,0.371,0.356,0.349,0.339,0.32,0.317]
|
COD
|
2222762
|
C17H24ClNO
|
data_[H192C136N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.9248]
_cell_length_b [28.9651]
_cell_length_c [11.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24C17NClO]
_chemical_formula_sum '[H192 C136 N8 Cl8 O8]'
_cell_volume [3520.2137]
_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 0.0114 0.5083 0.6926 1.0
H H1 8 0.0159 0.6484 0.4952 1.0
H H2 8 0.0632 0.1076 0.6678 1.0
H H3 8 0.0666 0.5758 0.9839 1.0
H H4 8 0.0830 0.6133 0.1741 1.0
H H5 8 0.0859 0.1434 0.2599 1.0
H H6 8 0.1066 0.2389 0.8343 1.0
H H7 8 0.1081 0.6274 0.9606 1.0
H H8 8 0.1256 0.1853 0.8274 1.0
H H9 8 0.1301 0.6847 0.7317 1.0
H H10 8 0.1424 0.5411 0.4108 1.0
H H11 8 0.1431 0.6993 0.5951 1.0
H H12 8 0.1487 0.0992 0.0244 1.0
H H13 8 0.1564 0.2163 0.6467 1.0
H H14 8 0.1701 0.7283 0.2397 1.0
H H15 8 0.1728 0.5157 0.2899 1.0
H H16 8 0.1757 0.5576 0.7133 1.0
H H17 8 0.1960 0.7316 0.1014 1.0
H H18 8 0.2047 0.2110 0.1878 1.0
H H19 8 0.2057 0.1771 0.4120 1.0
H H20 8 0.2211 0.0306 0.3766 1.0
H H21 8 0.2303 0.2170 0.8773 1.0
H H22 8 0.2452 0.1269 0.7088 1.0
H H23 8 0.2462 0.6266 0.3853 1.0
C C24 8 0.0114 0.5367 0.6538 1.0
C C25 8 0.0151 0.6205 0.5364 1.0
C C26 8 0.0205 0.6190 0.1194 1.0
C C27 8 0.0424 0.6079 0.9901 1.0
C C28 8 0.0682 0.1154 0.5868 1.0
C C29 8 0.0804 0.1361 0.3411 1.0
C C30 8 0.0832 0.0910 0.9754 1.0
C C31 8 0.0848 0.0496 0.9152 1.0
C C32 8 0.1097 0.5664 0.6658 1.0
C C33 8 0.1123 0.6087 0.6093 1.0
C C34 8 0.1651 0.2148 0.8198 1.0
C C35 8 0.1719 0.1325 0.5467 1.0
C C36 8 0.1858 0.6866 0.6640 1.0
C C37 8 0.1861 0.1445 0.4170 1.0
C C38 8 0.1963 0.5194 0.3725 1.0
C C39 8 0.2226 0.6390 0.6328 1.0
C C40 8 0.2318 0.7337 0.1800 1.0
N N41 8 0.2155 0.2197 0.6970 1.0
Cl Cl42 8 0.0201 0.7473 0.9279 1.0
O O43 8 0.1886 0.0235 0.9316 1.0
]
|
[0.273,0.271,0.226,0.253,0.204,0.18,0.262,0.364,0.329,0.327,0.226,0.223,0.52,0.325,0.454,0.162,0.364,0.357,0.377,0.24,1.0,0.514,0.513,0.417,0.297,0.266,0.261,0.241,0.24,0.222,0.205,0.202,0.19,0.175,0.173,0.155,0.151,0.149,0.147,0.146]
|
COD
|
2223477
|
C22H16Cl2N6O4
|
data_[H16C22N6Cl2O4]
loop_
_atom_type_symbol
_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 [3.9127]
_cell_length_b [10.8937]
_cell_length_c [13.5966]
_cell_angle_alpha [105.3020]
_cell_angle_beta [90.0058]
_cell_angle_gamma [90.8470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C11N3ClO2]
_chemical_formula_sum '[H16 C22 N6 Cl2 O4]'
_cell_volume [558.9255]
_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 0.0933 0.1564 0.3668 1.0
H H1 2 0.1169 0.7124 0.2871 1.0
H H2 2 0.1869 0.0111 0.3568 1.0
H H3 2 0.1922 0.6227 0.1106 1.0
H H4 2 0.3956 0.4171 0.0537 1.0
H H5 2 0.4040 0.7740 0.8480 1.0
H H6 2 0.4423 0.3805 0.3335 1.0
H H7 2 0.4846 0.1143 0.3594 1.0
C C8 2 0.0708 0.8703 0.9984 1.0
C C9 2 0.1211 0.0498 0.9181 1.0
C C10 2 0.1924 0.9273 0.9140 1.0
C C11 2 0.1973 0.6281 0.2619 1.0
C C12 2 0.2324 0.6022 0.4362 1.0
C C13 2 0.2431 0.5753 0.1581 1.0
C C14 2 0.2586 0.0999 0.3858 1.0
C C15 2 0.2725 0.5539 0.3276 1.0
C C16 2 0.2753 0.1263 0.4961 1.0
C C17 2 0.3640 0.4524 0.1248 1.0
C C18 2 0.3922 0.4307 0.2880 1.0
N N19 2 0.2005 0.6389 0.5223 1.0
N N20 2 0.2867 0.1472 0.5826 1.0
N N21 2 0.4384 0.3813 0.1884 1.0
Cl Cl22 2 0.2515 0.1163 0.8225 1.0
O O23 2 0.1404 0.7597 0.9918 1.0
O O24 2 0.3643 0.8532 0.8394 1.0
]
|
[0.288,0.379,0.295,0.387,0.318,0.315,0.323,0.515,0.313,0.358,0.399,0.272,0.396,0.274,0.207,0.401,0.631,0.226,0.341,0.459,1.0,0.493,0.438,0.382,0.377,0.361,0.291,0.224,0.204,0.194,0.184,0.183,0.161,0.159,0.145,0.141,0.141,0.136,0.132,0.129]
|
COD
|
2012483
|
C26H19N3S
|
data_[H76C104S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.3840]
_cell_length_b [16.4560]
_cell_length_c [6.5323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C26SN3]
_chemical_formula_sum '[H76 C104 S4 N12]'
_cell_volume [2073.6170]
_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 0.0120 0.6842 0.0564 1.0
H H1 4 0.0286 0.1993 0.2452 1.0
H H2 4 0.0288 0.5744 0.2884 1.0
H H3 4 0.0432 0.7450 0.2329 1.0
H H4 4 0.0436 0.5443 0.9202 1.0
H H5 4 0.0607 0.6353 0.4633 1.0
H H6 4 0.0879 0.0234 0.1487 1.0
H H7 4 0.1637 0.6980 0.6070 1.0
H H8 4 0.2707 0.0462 0.0862 1.0
H H9 4 0.2782 0.7187 0.7380 1.0
H H10 4 0.2856 0.5190 0.8964 1.0
H H11 4 0.2941 0.2167 0.3526 1.0
H H12 4 0.3489 0.5938 0.2653 1.0
H H13 4 0.3700 0.6662 0.5730 1.0
H H14 4 0.4044 0.6167 0.9584 1.0
H H15 4 0.4100 0.2099 0.3301 1.0
H H16 4 0.4257 0.0614 0.8246 1.0
H H17 4 0.4563 0.5467 0.7042 1.0
H H18 4 0.4721 0.6963 0.1938 1.0
C C19 4 0.0173 0.6944 0.2049 1.0
C C20 4 0.0562 0.6248 0.3134 1.0
C C21 4 0.0922 0.5388 0.9157 1.0
C C22 4 0.1190 0.0010 0.2554 1.0
C C23 4 0.1194 0.1051 0.8680 1.0
C C24 4 0.1392 0.5709 0.0716 1.0
C C25 4 0.1880 0.6336 0.3541 1.0
C C26 4 0.1912 0.0095 0.2449 1.0
C C27 4 0.1924 0.0910 0.9118 1.0
C C28 4 0.2007 0.6771 0.5376 1.0
C C29 4 0.2112 0.5638 0.0661 1.0
C C30 4 0.2215 0.0496 0.0780 1.0
C C31 4 0.2359 0.1234 0.7586 1.0
C C32 4 0.2370 0.5238 0.9019 1.0
C C33 4 0.2433 0.6034 0.2497 1.0
C C34 4 0.2685 0.6888 0.6141 1.0
C C35 4 0.2832 0.1882 0.4717 1.0
C C36 4 0.3115 0.6149 0.3325 1.0
C C37 4 0.3237 0.6577 0.5147 1.0
C C38 4 0.3303 0.1469 0.6013 1.0
C C39 4 0.4049 0.1375 0.5813 1.0
C C40 4 0.4370 0.1769 0.4269 1.0
C C41 4 0.4461 0.0891 0.7182 1.0
C C42 4 0.4529 0.6214 0.9494 1.0
C C43 4 0.4835 0.5807 0.7979 1.0
C C44 4 0.4929 0.6689 0.0876 1.0
S S45 4 0.2019 0.1819 0.5519 1.0
N N46 4 0.0616 0.1178 0.8266 1.0
N N47 4 0.1253 0.6121 0.2467 1.0
N N48 4 0.3026 0.1104 0.7654 1.0
]
|
[0.292,0.24,0.244,0.344,0.286,0.39,0.305,0.196,0.601,0.34,0.355,0.175,0.522,0.5,0.464,0.629,0.312,0.828,0.689,0.479,1.0,0.967,0.768,0.755,0.578,0.493,0.375,0.338,0.311,0.296,0.267,0.265,0.252,0.242,0.196,0.195,0.165,0.161,0.136,0.132]
|
COD
|
2213489
|
C11H15NO3
|
data_[H30C22N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2660]
_cell_length_b [9.3500]
_cell_length_c [11.9320]
_cell_angle_alpha [67.4390]
_cell_angle_beta [84.8360]
_cell_angle_gamma [85.7420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C11NO3]
_chemical_formula_sum '[H30 C22 N2 O6]'
_cell_volume [539.8308]
_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 0.0073 0.9009 0.1293 1.0
H H1 2 0.0211 0.2414 0.6626 1.0
H H2 2 0.0673 0.3590 0.8252 1.0
H H3 2 0.0933 0.7722 0.5681 1.0
H H4 2 0.1477 0.0763 0.6850 1.0
H H5 2 0.2396 0.6717 0.7690 1.0
H H6 2 0.2870 0.0571 0.8696 1.0
H H7 2 0.3226 0.0952 0.4231 1.0
H H8 2 0.3282 0.4665 0.6241 1.0
H H9 2 0.3773 0.5735 0.3805 1.0
H H10 2 0.4009 0.2751 0.5448 1.0
H H11 2 0.4032 0.7282 0.1731 1.0
H H12 2 0.4259 0.1233 0.2073 1.0
H H13 2 0.4295 0.5354 0.1254 1.0
H H14 2 0.4482 0.8303 0.3428 1.0
C C15 2 0.0092 0.7808 0.6373 1.0
C C16 2 0.0279 0.2872 0.0457 1.0
C C17 2 0.0787 0.2427 0.1720 1.0
C C18 2 0.1581 0.1373 0.8328 1.0
C C19 2 0.1646 0.1718 0.6971 1.0
C C20 2 0.2064 0.2813 0.8553 1.0
C C21 2 0.2215 0.1461 0.3581 1.0
C C22 2 0.2787 0.1614 0.2375 1.0
C C23 2 0.4105 0.2451 0.6317 1.0
C C24 2 0.4583 0.3484 0.7934 1.0
C C25 2 0.4590 0.3864 0.6583 1.0
N N26 2 0.0967 0.7225 0.7498 1.0
O O27 2 0.1654 0.6452 0.9987 1.0
O O28 2 0.2214 0.2418 0.9843 1.0
O O29 2 0.4987 0.5133 0.1891 1.0
]
|
[0.291,0.224,0.229,0.363,0.211,0.338,0.203,0.322,0.456,0.424,0.179,0.211,0.56,0.323,0.333,0.307,0.566,0.552,0.465,0.671,1.0,0.866,0.862,0.548,0.425,0.283,0.281,0.277,0.256,0.25,0.222,0.213,0.205,0.192,0.191,0.188,0.185,0.174,0.168,0.16]
|
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