Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
28
| CIF
stringlengths 765
50.8k
| Condition Vector
stringlengths 195
248
|
|---|---|---|---|---|
COD
|
2204446
|
C16H12BrClN4O
|
data_[H24C32Br2N8Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6832]
_cell_length_b [9.4024]
_cell_length_c [10.7392]
_cell_angle_alpha [81.7610]
_cell_angle_beta [73.2970]
_cell_angle_gamma [69.7770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C16BrN4ClO]
_chemical_formula_sum '[H24 C32 Br2 N8 Cl2 O2]'
_cell_volume [787.0741]
_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 0.0371 0.5184 0.3675 1.0
H H1 2 0.0992 0.0602 0.6248 1.0
H H2 2 0.1268 0.5878 0.9674 1.0
H H3 2 0.2010 0.1114 0.7842 1.0
H H4 2 0.2203 0.6935 0.2063 1.0
H H5 2 0.2431 0.3323 0.0451 1.0
H H6 2 0.2477 0.6724 0.8760 1.0
H H7 2 0.3732 0.6883 0.4358 1.0
H H8 2 0.4201 0.2120 0.7273 1.0
H H9 2 0.4350 0.2140 0.3493 1.0
H H10 2 0.4513 0.4838 0.2282 1.0
H H11 2 0.4731 0.1245 0.0695 1.0
C C12 2 0.1446 0.5704 0.5690 1.0
C C13 2 0.1577 0.5651 0.7755 1.0
C C14 2 0.1874 0.1012 0.6024 1.0
C C15 2 0.2181 0.5799 0.8887 1.0
C C16 2 0.2481 0.1318 0.6969 1.0
C C17 2 0.2592 0.1323 0.4739 1.0
C C18 2 0.3287 0.6878 0.1553 1.0
C C19 2 0.3511 0.3278 0.9942 1.0
C C20 2 0.3533 0.8026 0.0661 1.0
C C21 2 0.3710 0.4459 0.9054 1.0
C C22 2 0.3787 0.1928 0.6628 1.0
C C23 2 0.3886 0.1940 0.4368 1.0
C C24 2 0.4146 0.7065 0.5007 1.0
C C25 2 0.4490 0.2259 0.5335 1.0
C C26 2 0.4674 0.5628 0.1686 1.0
C C27 2 0.4883 0.2031 0.0092 1.0
Br Br28 2 0.1827 0.0836 0.3414 1.0
N N29 2 0.0329 0.5130 0.6546 1.0
N N30 2 0.0399 0.5088 0.7823 1.0
N N31 2 0.2278 0.6057 0.6485 1.0
N N32 2 0.3532 0.6728 0.6184 1.0
Cl Cl33 2 0.1780 0.9584 0.0496 1.0
O O34 2 0.1698 0.5899 0.4505 1.0
]
|
[0.29,0.188,0.316,0.527,0.299,0.487,0.379,0.251,0.614,0.261,0.521,0.488,0.375,0.359,0.332,0.313,0.488,0.283,0.597,0.651,1.0,0.229,0.042,0.037,0.036,0.035,0.029,0.026,0.026,0.018,0.017,0.015,0.015,0.015,0.015,0.015,0.014,0.014,0.013,0.013]
|
COD
|
2213675
|
C17H15BiN8O9
|
data_[Bi4H60C68N32O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3948]
_cell_length_b [23.3510]
_cell_length_c [9.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH15C17N8O9]
_chemical_formula_sum '[Bi4 H60 C68 N32 O36]'
_cell_volume [2025.5751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.4472 0.1930 0.5608 1.0
H H1 4 0.0063 0.1122 0.0911 1.0
H H2 4 0.0242 0.5784 0.0490 1.0
H H3 4 0.0580 0.7219 0.8487 1.0
H H4 4 0.0732 0.5540 0.8418 1.0
H H5 4 0.1321 0.6958 0.4874 1.0
H H6 4 0.1555 0.0356 0.0098 1.0
H H7 4 0.1564 0.6531 0.1921 1.0
H H8 4 0.1765 0.1464 0.6643 1.0
H H9 4 0.1770 0.0775 0.9144 1.0
H H10 4 0.2961 0.1078 0.6989 1.0
H H11 4 0.2963 0.5475 0.5334 1.0
H H12 4 0.4020 0.0284 0.5703 1.0
H H13 4 0.4443 0.6355 0.5643 1.0
H H14 4 0.4649 0.1469 0.0312 1.0
H H15 4 0.4832 0.0208 0.3803 1.0
C C16 4 0.0020 0.7444 0.3199 1.0
C C17 4 0.0363 0.1459 0.1441 1.0
C C18 4 0.0464 0.6954 0.4016 1.0
C C19 4 0.0975 0.5983 0.0256 1.0
C C20 4 0.1267 0.5835 0.9023 1.0
C C21 4 0.1277 0.2427 0.3061 1.0
C C22 4 0.1653 0.1470 0.2706 1.0
C C23 4 0.1769 0.6421 0.1113 1.0
C C24 4 0.1895 0.2055 0.9015 1.0
C C25 4 0.2370 0.6140 0.8732 1.0
C C26 4 0.2644 0.0957 0.3329 1.0
C C27 4 0.2747 0.0078 0.8890 1.0
C C28 4 0.2748 0.6038 0.7407 1.0
C C29 4 0.2888 0.6701 0.0763 1.0
C C30 4 0.3863 0.7182 0.1654 1.0
C C31 4 0.4084 0.5119 0.2466 1.0
C C32 4 0.4161 0.5775 0.4135 1.0
N N33 4 0.1896 0.0400 0.9369 1.0
N N34 4 0.2072 0.1950 0.3486 1.0
N N35 4 0.3144 0.0245 0.7804 1.0
N N36 4 0.3185 0.6553 0.9605 1.0
N N37 4 0.3189 0.5442 0.4535 1.0
N N38 4 0.4533 0.0034 0.6405 1.0
N N39 4 0.4611 0.6264 0.4835 1.0
N N40 4 0.4626 0.5622 0.3107 1.0
O O41 4 0.1252 0.1588 0.8547 1.0
O O42 4 0.1897 0.5732 0.6434 1.0
O O43 4 0.2230 0.0490 0.2769 1.0
O O44 4 0.2556 0.1369 0.6475 1.0
O O45 4 0.3020 0.2130 0.0187 1.0
O O46 4 0.3550 0.7367 0.2681 1.0
O O47 4 0.3889 0.1050 0.4419 1.0
O O48 4 0.3952 0.6288 0.7400 1.0
O O49 4 0.4941 0.7364 0.1281 1.0
]
|
[0.607,0.227,0.683,0.113,0.325,0.424,0.242,0.353,0.383,0.493,0.2,0.444,0.29,0.302,0.937,0.505,0.141,0.776,0.384,0.63,1.0,0.857,0.675,0.658,0.525,0.502,0.481,0.476,0.431,0.414,0.397,0.391,0.379,0.369,0.349,0.331,0.324,0.323,0.321,0.311]
|
COD
|
2224066
|
C26H28F2N4NiO10
|
data_[Ni1H28C26N4O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2529]
_cell_length_b [7.3315]
_cell_length_c [14.3831]
_cell_angle_alpha [82.1150]
_cell_angle_beta [77.3320]
_cell_angle_gamma [63.6640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH28C26N4(O5F)2]
_chemical_formula_sum '[Ni1 H28 C26 N4 O10 F2]'
_cell_volume [668.0523]
_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
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0239 0.6181 0.8146 1.0
H H2 2 0.0495 0.0310 0.9170 1.0
H H3 2 0.0579 0.9859 0.7596 1.0
H H4 2 0.0596 0.4119 0.0831 1.0
H H5 2 0.1034 0.5978 0.2377 1.0
H H6 2 0.1090 0.7710 0.5817 1.0
H H7 2 0.1568 0.5840 0.3908 1.0
H H8 2 0.2050 0.8630 0.5056 1.0
H H9 2 0.2651 0.4963 0.7017 1.0
H H10 2 0.3170 0.2560 0.4950 1.0
H H11 2 0.3440 0.0141 0.9635 1.0
H H12 2 0.3565 0.9329 0.6485 0.85
H H13 2 0.3583 0.0433 0.1489 0.15
H H14 2 0.3759 0.5632 0.1099 1.0
H H15 2 0.4570 0.1840 0.5609 1.0
C C16 2 0.1708 0.0070 0.8723 1.0
C C17 2 0.1751 0.9811 0.7781 1.0
C C18 2 0.2330 0.5783 0.2483 1.0
C C19 2 0.2383 0.4915 0.8908 1.0
C C20 2 0.2665 0.5694 0.3403 1.0
C C21 2 0.2702 0.1059 0.3377 1.0
C C22 2 0.3461 0.9975 0.9003 1.0
C C23 2 0.3553 0.9481 0.7118 1.0
C C24 2 0.3928 0.4781 0.7142 1.0
C C25 2 0.3949 0.5576 0.1722 1.0
C C26 2 0.4136 0.4717 0.8088 1.0
C C27 2 0.4646 0.0632 0.2630 1.0
C C28 2 0.4757 0.0372 0.1677 1.0
N N29 2 0.0446 0.5759 0.8718 1.0
N N30 2 0.4513 0.5407 0.3597 1.0
O O31 2 0.0943 0.1972 0.3140 1.0
O O32 2 0.2117 0.7441 0.5318 1.0
O O33 2 0.2796 0.4277 0.9711 1.0
O O34 2 0.2991 0.0493 0.4231 1.0
O O35 2 0.3633 0.2957 0.5369 1.0
F F36 2 0.3117 0.0354 0.1392 0.85
F F37 2 0.3316 0.9351 0.6229 0.15
]
|
[0.302,0.273,0.313,0.566,0.495,0.272,0.288,0.154,0.48,0.501,0.35,0.43,0.488,0.238,0.399,0.499,0.443,0.445,0.622,0.422,1.0,0.586,0.582,0.461,0.442,0.427,0.391,0.383,0.355,0.354,0.337,0.333,0.297,0.281,0.251,0.232,0.231,0.226,0.225,0.219]
|
COD
|
2012803
|
C14H13N5
|
data_[H52C56N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2885]
_cell_length_b [8.1643]
_cell_length_c [28.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C14N5]
_chemical_formula_sum '[H52 C56 N20]'
_cell_volume [1245.4204]
_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 0.0022 0.3627 0.4591 1.0
H H1 4 0.0052 0.5196 0.1403 1.0
H H2 4 0.0088 0.4925 0.6973 1.0
H H3 4 0.0198 0.2299 0.6539 1.0
H H4 4 0.0580 0.0480 0.2561 1.0
H H5 4 0.0590 0.9172 0.1207 1.0
H H6 4 0.0679 0.1131 0.1205 1.0
H H7 4 0.0830 0.3450 0.9221 1.0
H H8 4 0.0910 0.2450 0.2703 1.0
H H9 4 0.1338 0.8689 0.9642 1.0
H H10 4 0.1945 0.4233 0.0781 1.0
H H11 4 0.2241 0.3445 0.9985 1.0
H H12 4 0.2315 0.0872 0.3914 1.0
C C13 4 0.0087 0.9036 0.5549 1.0
C C14 4 0.0115 0.6218 0.8353 1.0
C C15 4 0.0288 0.8573 0.6737 1.0
C C16 4 0.0350 0.1054 0.8025 1.0
C C17 4 0.0366 0.4765 0.0737 1.0
C C18 4 0.0567 0.9858 0.4745 1.0
C C19 4 0.0732 0.0329 0.3891 1.0
C C20 4 0.0745 0.4028 0.9908 1.0
C C21 4 0.1441 0.9241 0.0329 1.0
C C22 4 0.1706 0.4181 0.7998 1.0
C C23 4 0.1710 0.0130 0.1162 1.0
C C24 4 0.1954 0.6960 0.2725 1.0
C C25 4 0.2262 0.9270 0.9872 1.0
C C26 4 0.2263 0.9899 0.5672 1.0
N N27 4 0.0064 0.6577 0.2441 1.0
N N28 4 0.1064 0.7002 0.6706 1.0
N N29 4 0.1294 0.9902 0.6512 1.0
N N30 4 0.1933 0.5863 0.8062 1.0
N N31 4 0.2308 0.1453 0.7751 1.0
]
|
[0.412,0.513,0.523,0.3,0.355,0.537,0.281,0.498,0.342,0.53,0.508,0.847,0.535,0.517,0.245,0.376,0.493,0.541,0.269,0.297,1.0,0.925,0.85,0.755,0.693,0.66,0.649,0.595,0.586,0.578,0.538,0.491,0.488,0.473,0.473,0.467,0.464,0.457,0.455,0.448]
|
COD
|
2021213
|
Na13O36P9Sr2Ta2
|
data_[Na26Sr4Ta4P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0062]
_cell_length_b [9.0062]
_cell_length_c [23.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na13Sr2Ta2(PO4)9]
_chemical_formula_sum '[Na26 Sr4 Ta4 P18 O72]'
_cell_volume [1626.3413]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 12 0.0344 0.3567 0.0471 1.0
Na Na1 6 0.0110 0.6135 0.2500 1.0
Na Na2 4 0.3333 0.6667 0.1731 1.0
Na Na3 4 0.3333 0.6667 0.5091 1.0
Sr Sr4 4 0.3333 0.6667 0.6608 1.0
Ta Ta5 4 0.0000 0.0000 0.1484 1.0
P P6 12 0.0076 0.3476 0.5934 1.0
P P7 6 0.0182 0.7290 0.7500 1.0
O O8 12 0.0155 0.5805 0.1493 1.0
O O9 12 0.0383 0.8449 0.6972 1.0
O O10 12 0.0479 0.8502 0.1012 1.0
O O11 12 0.1084 0.6548 0.0456 1.0
O O12 12 0.1958 0.4403 0.5763 1.0
O O13 6 0.1514 0.4326 0.2500 1.0
O O14 6 0.1709 0.7022 0.7500 1.0
]
|
[0.383,0.339,0.432,0.686,0.927,0.519,0.808,0.598,0.588,0.523,0.659,0.659,0.598,0.278,0.898,0.898,0.633,0.479,0.759,0.759,1.0,0.806,0.702,0.673,0.661,0.65,0.546,0.394,0.373,0.366,0.362,0.33,0.315,0.282,0.277,0.273,0.253,0.237,0.23,0.229]
|
COD
|
2212672
|
C22H17N3O
|
data_[H68C88N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.9035]
_cell_length_b [5.1670]
_cell_length_c [17.1558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C22N3O]
_chemical_formula_sum '[H68 C88 N12 O4]'
_cell_volume [1675.6810]
_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 0.0157 0.6251 0.8362 1.0
H H1 4 0.0173 0.1661 0.4414 1.0
H H2 4 0.0724 0.5211 0.5492 1.0
H H3 4 0.0746 0.0938 0.7553 1.0
H H4 4 0.1381 0.7034 0.8532 1.0
H H5 4 0.1427 0.0888 0.4579 1.0
H H6 4 0.2238 0.0322 0.8449 1.0
H H7 4 0.2352 0.5534 0.7431 1.0
H H8 4 0.3128 0.0474 0.9384 1.0
H H9 4 0.3205 0.5571 0.8177 1.0
H H10 4 0.3259 0.5357 0.1233 1.0
H H11 4 0.3971 0.5824 0.2125 1.0
H H12 4 0.4023 0.5499 0.5403 1.0
H H13 4 0.4109 0.5372 0.9092 1.0
H H14 4 0.4155 0.5089 0.6317 1.0
H H15 4 0.4622 0.1464 0.0695 1.0
H H16 4 0.4885 0.6030 0.3035 1.0
C C17 4 0.0191 0.6746 0.0968 1.0
C C18 4 0.0199 0.5035 0.1585 1.0
C C19 4 0.0720 0.6409 0.5913 1.0
C C20 4 0.0741 0.5242 0.2128 1.0
C C21 4 0.1247 0.6336 0.6482 1.0
C C22 4 0.1744 0.7169 0.8914 1.0
C C23 4 0.1771 0.5442 0.9531 1.0
C C24 4 0.1835 0.0580 0.1437 1.0
C C25 4 0.2250 0.5909 0.3861 1.0
C C26 4 0.2313 0.5692 0.0081 1.0
C C27 4 0.2347 0.1083 0.5765 1.0
C C28 4 0.2364 0.0646 0.2006 1.0
C C29 4 0.2776 0.5830 0.4425 1.0
C C30 4 0.2897 0.0893 0.6304 1.0
C C31 4 0.2913 0.2451 0.1949 1.0
C C32 4 0.3489 0.2406 0.7541 1.0
C C33 4 0.3546 0.0776 0.3143 1.0
C C34 4 0.3998 0.0455 0.7522 1.0
C C35 4 0.4085 0.0887 0.3689 1.0
C C36 4 0.4382 0.5178 0.5804 1.0
C C37 4 0.4545 0.0321 0.8065 1.0
C C38 4 0.4591 0.2168 0.8650 1.0
N N39 4 0.1257 0.7014 0.2087 1.0
N N40 4 0.1820 0.2196 0.0826 1.0
N N41 4 0.2815 0.7491 0.5024 1.0
O O42 4 0.4888 0.7238 0.5799 1.0
]
|
[0.617,0.404,0.822,0.4,0.441,0.632,0.39,0.933,0.225,0.846,0.849,0.208,0.836,0.851,0.217,0.635,0.813,0.404,0.421,0.457,1.0,0.821,0.475,0.331,0.289,0.254,0.201,0.166,0.145,0.134,0.124,0.123,0.119,0.105,0.093,0.093,0.092,0.092,0.09,0.085]
|
COD
|
2013841
|
CdH18N4O14Se4
|
data_[Cd1H18Se4N4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
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 [5.7910]
_cell_length_b [7.4110]
_cell_length_c [10.7360]
_cell_angle_alpha [90.0500]
_cell_angle_beta [105.0200]
_cell_angle_gamma [112.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH18Se4(N2O7)2]
_chemical_formula_sum '[Cd1 H18 Se4 N4 O14]'
_cell_volume [408.1953]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0220 0.7410 0.4890 1.0
H H2 2 0.1000 0.6540 0.4220 1.0
H H3 2 0.1210 0.4240 0.9140 1.0
H H4 2 0.1250 0.8540 0.4070 1.0
H H5 2 0.1610 0.5580 0.8220 1.0
H H6 2 0.2940 0.6350 0.9500 1.0
H H7 2 0.3110 0.7900 0.5220 1.0
H H8 2 0.3560 0.5190 0.8970 1.0
H H9 2 0.4180 0.2500 0.6610 1.0
Se Se10 2 0.3051 0.3341 0.2958 1.0
Se Se11 2 0.4449 0.0433 0.8235 1.0
N N12 2 0.1594 0.7706 0.4631 1.0
N N13 2 0.2256 0.5281 0.8977 1.0
O O14 2 0.0842 0.3934 0.3333 1.0
O O15 2 0.2218 0.2911 0.1361 1.0
O O16 2 0.2398 0.8285 0.1036 1.0
O O17 2 0.3077 0.1574 0.8973 1.0
O O18 2 0.3238 0.1434 0.3623 1.0
O O19 2 0.3990 0.1274 0.6720 1.0
O O20 2 0.4104 0.4829 0.6614 1.0
]
|
[0.343,0.312,0.308,0.317,0.301,0.301,0.47,0.475,0.164,0.714,0.351,0.728,0.593,0.571,0.585,0.636,0.737,0.705,0.794,0.544,1.0,0.987,0.978,0.874,0.857,0.767,0.635,0.605,0.554,0.512,0.496,0.474,0.473,0.47,0.443,0.438,0.437,0.429,0.42,0.401]
|
COD
|
2231249
|
C21H23N5OS2
|
data_[H92C84S8N20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.0030]
_cell_length_b [12.6382]
_cell_length_c [18.5830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H23C21S2N5O]
_chemical_formula_sum '[H92 C84 S8 N20 O4]'
_cell_volume [2081.1910]
_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 0.0063 0.9231 0.5067 1.0
H H1 2 0.0146 0.5294 0.1825 1.0
H H2 2 0.0158 0.1461 0.5925 1.0
H H3 2 0.0210 0.5540 0.0535 1.0
H H4 2 0.0220 0.8320 0.0115 1.0
H H5 2 0.0373 0.1516 0.4760 1.0
H H6 2 0.0403 0.0190 0.1409 1.0
H H7 2 0.0427 0.4263 0.5786 1.0
H H8 2 0.0524 0.2447 0.6437 1.0
H H9 2 0.0619 0.7372 0.8986 1.0
H H10 2 0.0653 0.1168 0.2468 1.0
H H11 2 0.0978 0.8426 0.1458 1.0
H H12 2 0.1195 0.3403 0.4107 1.0
H H13 2 0.1262 0.6968 0.6299 1.0
H H14 2 0.1459 0.9946 0.7356 1.0
H H15 2 0.1503 0.0367 0.3591 1.0
H H16 2 0.1528 0.8087 0.5981 1.0
H H17 2 0.1593 0.2246 0.3898 1.0
H H18 2 0.1756 0.7591 0.2577 1.0
H H19 2 0.2112 0.7071 0.5635 1.0
H H20 2 0.2271 0.7081 0.8187 1.0
H H21 2 0.2510 0.2770 0.5280 1.0
H H22 2 0.2516 0.3627 0.7754 1.0
H H23 2 0.2673 0.8351 0.7370 1.0
H H24 2 0.2680 0.9160 0.9860 1.0
H H25 2 0.2772 0.4613 0.9170 1.0
H H26 2 0.2880 0.5045 0.7052 1.0
H H27 2 0.3156 0.1958 0.1600 1.0
H H28 2 0.3463 0.4966 0.2290 1.0
H H29 2 0.3474 0.0079 0.1116 1.0
H H30 2 0.3583 0.5673 0.9443 1.0
H H31 2 0.3609 0.0759 0.0424 1.0
H H32 2 0.3703 0.5229 0.8667 1.0
H H33 2 0.3705 0.2064 0.7618 1.0
H H34 2 0.4111 0.1406 0.2774 1.0
H H35 2 0.4267 0.4373 0.3471 1.0
H H36 2 0.4407 0.9771 0.8731 1.0
H H37 2 0.4437 0.4927 0.6186 1.0
H H38 2 0.4666 0.2606 0.3700 1.0
H H39 2 0.4753 0.7825 0.9122 1.0
H H40 2 0.4771 0.2616 0.0037 1.0
H H41 2 0.4790 0.0609 0.9358 1.0
H H42 2 0.4799 0.6889 0.3273 1.0
H H43 2 0.4860 0.6880 0.4681 1.0
H H44 2 0.4941 0.8765 0.0785 1.0
H H45 2 0.4970 0.4300 0.5066 1.0
C C46 2 0.0087 0.7199 0.4014 1.0
C C47 2 0.0088 0.8872 0.8679 1.0
C C48 2 0.0175 0.2270 0.4665 1.0
C C49 2 0.0195 0.8891 0.4614 1.0
C C50 2 0.0333 0.9641 0.8182 1.0
C C51 2 0.0734 0.9867 0.1859 1.0
C C52 2 0.0797 0.7906 0.8667 1.0
C C53 2 0.0885 0.0451 0.2490 1.0
C C54 2 0.0956 0.4102 0.0776 1.0
C C55 2 0.1069 0.8815 0.1888 1.0
C C56 2 0.1301 0.9430 0.7692 1.0
C C57 2 0.1319 0.7357 0.5861 1.0
C C58 2 0.1385 0.9968 0.3164 1.0
C C59 2 0.1461 0.2702 0.4301 1.0
C C60 2 0.1547 0.8312 0.2559 1.0
C C61 2 0.1707 0.8900 0.3197 1.0
C C62 2 0.1775 0.7728 0.8180 1.0
C C63 2 0.1867 0.2917 0.9973 1.0
C C64 2 0.2020 0.8481 0.7696 1.0
C C65 2 0.2239 0.8369 0.3933 1.0
C C66 2 0.2312 0.5667 0.0674 1.0
C C67 2 0.2699 0.3903 0.1039 1.0
C C68 2 0.2791 0.6653 0.4345 1.0
C C69 2 0.2955 0.9396 0.4985 1.0
C C70 2 0.3142 0.3568 0.7408 1.0
C C71 2 0.3237 0.3523 0.1814 1.0
C C72 2 0.3360 0.4408 0.6990 1.0
C C73 2 0.3411 0.2455 0.1970 1.0
C C74 2 0.3536 0.0042 0.0601 1.0
C C75 2 0.3574 0.4244 0.2383 1.0
C C76 2 0.3649 0.5042 0.9163 1.0
C C77 2 0.3837 0.2638 0.7322 1.0
C C78 2 0.3964 0.2124 0.2676 1.0
C C79 2 0.4004 0.8274 0.4206 1.0
C C80 2 0.4076 0.3889 0.3088 1.0
C C81 2 0.4291 0.4339 0.6465 1.0
C C82 2 0.4292 0.2836 0.3227 1.0
C C83 2 0.4653 0.3098 0.0429 1.0
C C84 2 0.4752 0.2536 0.6793 1.0
C C85 2 0.4939 0.9423 0.0506 1.0
C C86 2 0.4948 0.4915 0.0804 1.0
C C87 2 0.4994 0.3395 0.6363 1.0
S S88 2 0.1905 0.2142 0.9248 1.0
S S89 2 0.2528 0.5396 0.4562 1.0
S S90 2 0.2651 0.6946 0.0541 1.0
S S91 2 0.2855 0.0202 0.5688 1.0
N N92 2 0.0297 0.2802 0.5381 1.0
N N93 2 0.0648 0.3419 0.0136 1.0
N N94 2 0.0937 0.5212 0.0592 1.0
N N95 2 0.1697 0.7285 0.3954 1.0
N N96 2 0.1782 0.8970 0.4533 1.0
N N97 2 0.3065 0.3128 0.0505 1.0
N N98 2 0.3362 0.4926 0.0907 1.0
N N99 2 0.4072 0.7193 0.4501 1.0
N N100 2 0.4231 0.9080 0.4763 1.0
N N101 2 0.4774 0.9131 0.9724 1.0
O O102 2 0.2204 0.9554 0.0211 1.0
O O103 2 0.2835 0.2757 0.4810 1.0
]
|
[0.446,0.156,0.276,0.276,0.212,0.107,0.27,0.27,0.229,0.229,0.347,0.273,0.314,0.236,0.179,0.236,0.179,0.32,0.32,0.133,1.0,0.95,0.795,0.783,0.709,0.563,0.556,0.552,0.502,0.498,0.48,0.457,0.398,0.329,0.328,0.328,0.325,0.312,0.311,0.309]
|
COD
|
2232292
|
C40H48Cl2CuN4O8
|
data_[Cu2H96C80.0N8Cl4O16]
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 [P2_1/c]
_cell_length_a [10.1170]
_cell_length_b [16.6017]
_cell_length_c [12.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH48C40N4(ClO4)2]
_chemical_formula_sum '[Cu2 H96 C80.0 N8 Cl4 O16]'
_cell_volume [1906.3487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0137 0.1274 0.7942 0.43
H H2 4 0.0278 0.6919 0.6334 0.43
H H3 4 0.0356 0.1599 0.8175 0.57
H H4 4 0.0761 0.6758 0.6294 0.57
H H5 4 0.0765 0.5369 0.7610 0.57
H H6 4 0.0771 0.0119 0.2103 0.43
H H7 4 0.1075 0.1955 0.4992 1.0
H H8 4 0.1189 0.1409 0.1712 1.0
H H9 4 0.1277 0.6216 0.0698 1.0
H H10 4 0.1341 0.0999 0.6399 1.0
H H11 4 0.1395 0.7244 0.9515 1.0
H H12 4 0.1664 0.1061 0.2996 1.0
H H13 4 0.2103 0.6078 0.6333 0.43
H H14 4 0.2139 0.5989 0.7964 0.57
H H15 4 0.2272 0.2117 0.9200 1.0
H H16 4 0.2394 0.6075 0.7670 0.43
H H17 4 0.2426 0.5538 0.6445 0.57
H H18 4 0.2771 0.1659 0.2809 1.0
H H19 4 0.3307 0.5326 0.1665 1.0
H H20 4 0.3522 0.7350 0.9258 1.0
H H21 4 0.3609 0.0892 0.8164 1.0
H H22 4 0.3616 0.0211 0.1089 1.0
H H23 4 0.3717 0.0063 0.3926 1.0
H H24 4 0.3935 0.1779 0.0057 1.0
H H25 4 0.4292 0.1036 0.1774 1.0
H H26 4 0.4366 0.6728 0.6510 1.0
H H27 4 0.4501 0.1439 0.4837 1.0
H H28 4 0.4504 0.5301 0.8216 1.0
H H29 4 0.4629 0.7313 0.2923 1.0
C C30 4 0.1668 0.5929 0.6846 0.43
C C31 4 0.0192 0.6337 0.6456 1.0
C C32 4 0.1280 0.5718 0.7295 0.57
C C33 4 0.2002 0.1915 0.5706 1.0
C C34 4 0.2035 0.1222 0.2454 1.0
C C35 4 0.2143 0.6269 0.0598 1.0
C C36 4 0.2161 0.1344 0.6544 1.0
C C37 4 0.2205 0.6874 0.9891 1.0
C C38 4 0.2278 0.1185 0.0266 1.0
C C39 4 0.2786 0.0507 0.2216 1.0
C C40 4 0.2954 0.1920 0.0006 1.0
C C41 4 0.3181 0.2425 0.5904 1.0
C C42 4 0.3351 0.0719 0.1348 1.0
C C43 4 0.3351 0.5732 0.1166 1.0
C C44 4 0.3467 0.6934 0.9740 1.0
C C45 4 0.3506 0.1277 0.7587 1.0
C C46 4 0.4108 0.0201 0.3379 1.0
C C47 4 0.4545 0.2349 0.6941 1.0
C C48 4 0.4601 0.5787 0.1011 1.0
C C49 4 0.4648 0.6395 0.0285 1.0
C C50 4 0.4704 0.1776 0.7782 1.0
N N51 4 0.0898 0.0952 0.9658 1.0
N N52 4 0.1289 0.5007 0.6741 0.43
N N53 4 0.1839 0.5218 0.6587 0.57
Cl Cl54 4 0.2090 0.5957 0.3541 1.0
O O55 4 0.1432 0.5261 0.2816 1.0
O O56 4 0.1476 0.6669 0.2829 1.0
O O57 4 0.1699 0.5963 0.4478 1.0
O O58 4 0.3678 0.5963 0.4037 1.0
]
|
[0.258,0.162,0.248,0.311,0.389,0.385,0.531,0.286,0.311,0.238,0.469,0.355,0.591,0.35,0.46,0.327,0.349,0.173,0.352,0.345,1.0,0.646,0.629,0.454,0.439,0.42,0.37,0.361,0.355,0.326,0.311,0.311,0.304,0.293,0.286,0.275,0.275,0.268,0.256,0.255]
|
COD
|
2241278
|
C56H64B2N4Na2O12
|
data_[Na8B8H256C224N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4224]
_cell_length_b [10.1950]
_cell_length_c [27.2349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaBH32C28(NO3)2]
_chemical_formula_sum '[Na8 B8 H256 C224 N16 O48]'
_cell_volume [5526.3232]
_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
[
Na Na0 8 0.0768 0.0390 0.2776 1.0
B B1 8 0.2397 0.4416 0.8800 1.0
H H2 8 0.0052 0.4073 0.5743 1.0
H H3 8 0.0158 0.1406 0.7028 1.0
H H4 8 0.0221 0.0490 0.6677 1.0
H H5 8 0.0487 0.2180 0.9058 1.0
H H6 8 0.0488 0.3889 0.4275 1.0
H H7 8 0.0591 0.3492 0.3191 1.0
H H8 8 0.0591 0.4240 0.8192 1.0
H H9 8 0.0742 0.4337 0.0522 1.0
H H10 8 0.0792 0.3336 0.1305 1.0
H H11 8 0.0855 0.0872 0.0612 1.0
H H12 8 0.0879 0.0970 0.3788 1.0
H H13 8 0.0905 0.2579 0.6114 1.0
H H14 8 0.0906 0.3246 0.5288 1.0
H H15 8 0.0979 0.0674 0.9793 1.0
H H16 8 0.1270 0.4710 0.6800 1.0
H H17 8 0.1507 0.2671 0.7198 1.0
H H18 8 0.1528 0.1050 0.3724 1.0
H H19 8 0.1550 0.3808 0.0062 1.0
H H20 8 0.1551 0.3759 0.4098 1.0
H H21 8 0.1562 0.2308 0.8909 1.0
H H22 8 0.1583 0.3365 0.2264 1.0
H H23 8 0.1633 0.1819 0.1619 1.0
H H24 8 0.1667 0.1010 0.6514 1.0
H H25 8 0.1675 0.2289 0.4871 1.0
H H26 8 0.2043 0.2561 0.8047 1.0
H H27 8 0.2091 0.0140 0.2547 1.0
H H28 8 0.2109 0.3477 0.3115 1.0
H H29 8 0.2144 0.0430 0.3054 1.0
H H30 8 0.2225 0.3750 0.6078 1.0
H H31 8 0.2251 0.4960 0.1061 1.0
H H32 8 0.2377 0.2264 0.0376 1.0
H H33 8 0.2423 0.0699 0.5269 1.0
C C34 8 0.0347 0.3957 0.2905 1.0
C C35 8 0.0347 0.4703 0.7906 1.0
C C36 8 0.0382 0.4129 0.9187 1.0
C C37 8 0.0500 0.0512 0.0361 1.0
C C38 8 0.0574 0.0393 0.9877 1.0
C C39 8 0.0703 0.4664 0.4198 1.0
C C40 8 0.0705 0.3006 0.9073 1.0
C C41 8 0.1085 0.3717 0.0651 1.0
C C42 8 0.1114 0.3121 0.1114 1.0
C C43 8 0.1214 0.2599 0.5451 1.0
C C44 8 0.1215 0.2204 0.5941 1.0
C C45 8 0.1343 0.4593 0.4095 1.0
C C46 8 0.1347 0.3090 0.8980 1.0
C C47 8 0.1489 0.4664 0.7147 1.0
C C48 8 0.1561 0.3398 0.0377 1.0
C C49 8 0.1617 0.2207 0.1300 1.0
C C50 8 0.1629 0.3457 0.7383 1.0
C C51 8 0.1669 0.2029 0.5205 1.0
C C52 8 0.1672 0.1258 0.6179 1.0
C C53 8 0.1673 0.4196 0.2422 1.0
C C54 8 0.1691 0.4292 0.8986 1.0
C C55 8 0.1949 0.3397 0.7893 1.0
C C56 8 0.1990 0.4269 0.2933 1.0
C C57 8 0.2056 0.2473 0.0568 1.0
C C58 8 0.2101 0.1837 0.1031 1.0
C C59 8 0.2118 0.1078 0.5446 1.0
C C60 8 0.2139 0.4531 0.8187 1.0
C C61 8 0.2140 0.0657 0.5942 1.0
N N62 8 0.0075 0.0122 0.4513 1.0
N N63 4 0.0000 0.3288 0.2500 1.0
N N64 4 0.0000 0.4029 0.7500 1.0
O O65 8 0.0148 0.0232 0.4051 1.0
O O66 8 0.0208 0.0584 0.6989 1.0
O O67 8 0.1115 0.1245 0.3591 1.0
O O68 8 0.1862 0.0324 0.2761 1.0
O O69 8 0.2499 0.4390 0.6179 1.0
O O70 4 0.0000 0.2010 0.2500 1.0
O O71 4 0.0000 0.2751 0.7500 1.0
]
|
[0.223,0.947,0.251,0.682,0.379,0.44,0.698,0.39,0.677,0.198,0.482,0.581,0.57,0.692,0.723,0.522,0.367,0.518,0.68,0.137,1.0,0.686,0.546,0.452,0.445,0.407,0.391,0.302,0.295,0.288,0.28,0.26,0.254,0.249,0.236,0.226,0.218,0.218,0.214,0.186]
|
COD
|
2017106
|
C36H38N6O8Zn2
|
data_[Zn8H152C144N24O32]
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 [Pbca]
_cell_length_a [11.1300]
_cell_length_b [18.5900]
_cell_length_c [17.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH19C18N3O4]
_chemical_formula_sum '[Zn8 H152 C144 N24 O32]'
_cell_volume [3518.2415]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1107 0.5072 0.5569 1.0
H H1 8 0.0208 0.1010 0.4772 1.0
H H2 8 0.0268 0.0462 0.2683 1.0
H H3 8 0.0439 0.7350 0.8259 1.0
H H4 8 0.0524 0.1593 0.8853 1.0
H H5 8 0.0674 0.6219 0.9545 1.0
H H6 8 0.0696 0.7298 0.6901 1.0
H H7 8 0.1058 0.1682 0.6166 1.0
H H8 8 0.1209 0.1595 0.0385 1.0
H H9 8 0.1240 0.5115 0.0065 1.0
H H10 8 0.1279 0.6257 0.2143 1.0
H H11 8 0.1340 0.5453 0.0908 1.0
H H12 8 0.1511 0.1873 0.3857 1.0
H H13 8 0.2001 0.1401 0.1118 1.0
H H14 8 0.2067 0.1909 0.2542 1.0
H H15 8 0.2120 0.0744 0.9682 1.0
H H16 8 0.2151 0.7085 0.9747 1.0
H H17 8 0.2284 0.7455 0.0572 1.0
H H18 8 0.2290 0.5570 0.8160 1.0
H H19 8 0.2399 0.6230 0.4741 1.0
C C20 8 0.0058 0.2062 0.7048 1.0
C C21 8 0.0092 0.7029 0.7139 1.0
C C22 8 0.0161 0.0434 0.2142 1.0
C C23 8 0.0614 0.6145 0.0108 1.0
C C24 8 0.0635 0.1608 0.8311 1.0
C C25 8 0.0814 0.5844 0.3194 1.0
C C26 8 0.0953 0.1660 0.6708 1.0
C C27 8 0.1148 0.5844 0.4004 1.0
C C28 8 0.1447 0.5549 0.0351 1.0
C C29 8 0.1500 0.6250 0.2670 1.0
C C30 8 0.1542 0.1201 0.7968 1.0
C C31 8 0.1711 0.1219 0.7152 1.0
C C32 8 0.2004 0.1443 0.0549 1.0
C C33 8 0.2096 0.7005 0.0310 1.0
C C34 8 0.2159 0.6233 0.4217 1.0
C C35 8 0.2184 0.1620 0.3687 1.0
C C36 8 0.2373 0.5780 0.6742 1.0
C C37 8 0.2494 0.6640 0.2902 1.0
N N38 8 0.0888 0.0036 0.1759 1.0
N N39 8 0.1732 0.5345 0.7199 1.0
N N40 8 0.2272 0.0730 0.0200 1.0
O O41 8 0.0514 0.5473 0.4543 1.0
O O42 8 0.0904 0.6793 0.0506 1.0
O O43 8 0.2231 0.0792 0.8442 1.0
O O44 8 0.2268 0.5828 0.6001 1.0
]
|
[0.747,0.258,0.191,0.362,0.216,0.242,0.463,0.549,0.408,0.48,0.398,0.304,0.493,0.29,0.255,0.206,0.293,0.364,0.357,0.65,1.0,0.924,0.838,0.677,0.673,0.651,0.647,0.593,0.56,0.49,0.488,0.482,0.48,0.46,0.451,0.414,0.412,0.379,0.378,0.372]
|
COD
|
2022883
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5973]
_cell_length_b [8.5648]
_cell_length_c [10.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [771.4045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2212 0.1202 0.3089 1.0
I I1 4 0.0525 0.6491 0.9990 1.0
I I2 4 0.1743 0.5012 0.4520 1.0
I I3 4 0.3878 0.7153 0.3963 1.0
I I4 4 0.4357 0.0878 0.6909 1.0
]
|
[0.486,0.451,0.421,0.603,0.648,0.722,0.648,0.832,0.787,0.818,0.759,0.687,0.767,0.625,0.383,0.859,0.8,0.73,0.824,0.703,1.0,0.826,0.795,0.65,0.614,0.522,0.517,0.514,0.505,0.487,0.486,0.484,0.445,0.437,0.405,0.404,0.386,0.385,0.357,0.335]
|
COD
|
2206589
|
C46H48N8O10Zn2
|
data_[Zn4H96C92N16O20]
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 [9.8061]
_cell_length_b [9.9171]
_cell_length_c [23.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH24C23N4O5]
_chemical_formula_sum '[Zn4 H96 C92 N16 O20]'
_cell_volume [2306.6545]
_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 0.0674 0.6103 0.5397 1.0
H H1 4 0.0770 0.1510 0.3183 1.0
H H2 4 0.0770 0.5186 0.3298 1.0
H H3 4 0.0872 0.6893 0.4186 1.0
H H4 4 0.0994 0.0229 0.2376 1.0
H H5 4 0.1137 0.0979 0.6694 1.0
H H6 4 0.1558 0.6347 0.8645 1.0
H H7 4 0.1580 0.6034 0.0552 1.0
H H8 4 0.1749 0.2411 0.6586 1.0
H H9 4 0.2061 0.1214 0.6180 1.0
H H10 4 0.2107 0.1512 0.9038 1.0
H H11 4 0.2206 0.0645 0.4066 1.0
H H12 4 0.2319 0.0772 0.5039 1.0
H H13 4 0.2536 0.1583 0.7677 1.0
H H14 4 0.2704 0.6434 0.3192 1.0
H H15 4 0.3211 0.6497 0.7125 1.0
H H16 4 0.3358 0.2265 0.2393 1.0
H H17 4 0.3879 0.0531 0.1685 1.0
H H18 4 0.4122 0.1458 0.7635 1.0
H H19 4 0.4267 0.7253 0.0329 1.0
H H20 4 0.4613 0.1560 0.1300 1.0
H H21 4 0.4666 0.5032 0.1985 1.0
H H22 4 0.4729 0.6771 0.4492 1.0
H H23 4 0.4731 0.1644 0.3778 1.0
H H24 4 0.4951 0.5039 0.3694 1.0
C C25 4 0.0069 0.1505 0.2906 1.0
C C26 4 0.0206 0.0729 0.2425 1.0
C C27 4 0.0846 0.5714 0.2977 1.0
C C28 4 0.1095 0.7275 0.2018 1.0
C C29 4 0.1166 0.7315 0.9363 1.0
C C30 4 0.1192 0.6939 0.6488 1.0
C C31 4 0.1564 0.6259 0.9036 1.0
C C32 4 0.1585 0.6104 0.0161 1.0
C C33 4 0.1914 0.1459 0.6564 1.0
C C34 4 0.1964 0.5090 0.9283 1.0
C C35 4 0.2005 0.6462 0.2915 1.0
C C36 4 0.2009 0.5007 0.9856 1.0
C C37 4 0.2143 0.7265 0.2438 1.0
C C38 4 0.2424 0.0997 0.9852 1.0
C C39 4 0.2741 0.1568 0.9341 1.0
C C40 4 0.3255 0.0361 0.0856 1.0
C C41 4 0.3296 0.1778 0.7449 1.0
C C42 4 0.3412 0.1023 0.0313 1.0
C C43 4 0.3917 0.0174 0.6746 1.0
C C44 4 0.3970 0.2217 0.9265 1.0
C C45 4 0.4293 0.0649 0.1330 1.0
C C46 4 0.4618 0.1709 0.0213 1.0
C C47 4 0.4910 0.2298 0.9710 1.0
N N48 4 0.1184 0.7255 0.9921 1.0
N N49 4 0.2270 0.6142 0.6453 1.0
N N50 4 0.2282 0.5482 0.5930 1.0
N N51 4 0.3102 0.1119 0.6912 1.0
O O52 4 0.0249 0.7093 0.6109 1.0
O O53 4 0.1179 0.0450 0.9895 1.0
O O54 4 0.3294 0.7005 0.7397 1.0
O O55 4 0.3788 0.5475 0.1301 1.0
O O56 4 0.4171 0.2257 0.3749 1.0
]
|
[0.254,0.293,0.198,0.405,0.357,0.127,0.286,0.535,0.551,0.243,0.438,0.276,0.543,0.083,0.107,0.493,0.318,0.235,0.344,0.334,1.0,0.519,0.403,0.383,0.368,0.335,0.316,0.285,0.283,0.26,0.242,0.23,0.224,0.223,0.223,0.218,0.207,0.194,0.167,0.165]
|
COD
|
2242662
|
C5H18ClCoN6O3S
|
data_[Co4H72C20S4N24Cl4O12]
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
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 [8.9059]
_cell_length_b [12.3302]
_cell_length_c [14.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH18C5SN6ClO3]
_chemical_formula_sum '[Co4 H72 C20 S4 N24 Cl4 O12]'
_cell_volume [1348.6658]
_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 0.0593 0.2390 0.9050 1.0
H H1 4 0.0002 0.5472 0.6204 1.0
H H2 4 0.0204 0.5888 0.7174 1.0
H H3 4 0.0772 0.0680 0.4297 1.0
H H4 4 0.1184 0.7453 0.0199 1.0
H H5 4 0.1730 0.1170 0.5362 1.0
H H6 4 0.2132 0.6870 0.1216 1.0
H H7 4 0.2349 0.1960 0.8321 1.0
H H8 4 0.2563 0.6035 0.5906 1.0
H H9 4 0.2568 0.1267 0.3287 1.0
H H10 4 0.2973 0.5361 0.7435 1.0
H H11 4 0.2978 0.6524 0.7874 1.0
H H12 4 0.3190 0.5150 0.2040 1.0
H H13 4 0.3443 0.0228 0.4773 1.0
H H14 4 0.3555 0.1883 0.9492 1.0
H H15 4 0.4034 0.6805 0.6828 1.0
H H16 4 0.4304 0.1227 0.5564 1.0
H H17 4 0.4560 0.5790 0.2630 1.0
H H18 4 0.4571 0.1644 0.4170 1.0
C C19 4 0.1741 0.6462 0.3151 1.0
C C20 4 0.2437 0.6079 0.7224 1.0
C C21 4 0.2777 0.6570 0.6444 1.0
C C22 4 0.3304 0.0997 0.4845 1.0
C C23 4 0.3340 0.1619 0.3989 1.0
S S24 4 0.3164 0.5821 0.4283 1.0
N N25 4 0.0459 0.6012 0.6685 1.0
N N26 4 0.0755 0.6907 0.2346 1.0
N N27 4 0.1539 0.7481 0.0890 1.0
N N28 4 0.1565 0.1195 0.4714 1.0
N N29 4 0.1922 0.1706 0.0447 1.0
N N30 4 0.2680 0.2278 0.8944 1.0
Cl Cl31 4 0.0621 0.1047 0.6531 1.0
O O32 4 0.1175 0.1054 0.0685 1.0
O O33 4 0.3535 0.1935 0.1104 1.0
O O34 4 0.3883 0.5567 0.2003 1.0
]
|
[0.45,0.29,0.291,0.265,0.344,0.491,0.437,0.562,0.375,0.322,0.461,0.179,0.428,0.569,0.486,0.681,0.625,0.492,0.38,0.844,1.0,0.902,0.878,0.727,0.631,0.556,0.49,0.439,0.424,0.365,0.344,0.342,0.339,0.336,0.319,0.318,0.282,0.28,0.276,0.272]
|
COD
|
2214194
|
C11H11N3S2
|
data_[H44C44S8N12]
loop_
_atom_type_symbol
_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 [11.0514]
_cell_length_b [10.0620]
_cell_length_c [11.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11S2N3]
_chemical_formula_sum '[H44 C44 S8 N12]'
_cell_volume [1152.1677]
_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 0.0887 0.5540 0.6277 1.0
H H1 4 0.0912 0.6017 0.7537 1.0
H H2 4 0.1548 0.5028 0.2159 1.0
H H3 4 0.1862 0.1967 0.3623 1.0
H H4 4 0.1985 0.1126 0.9806 1.0
H H5 4 0.1992 0.7206 0.2298 1.0
H H6 4 0.2190 0.1123 0.6611 1.0
H H7 4 0.3342 0.5578 0.6368 1.0
H H8 4 0.3751 0.0851 0.3796 1.0
H H9 4 0.4192 0.6656 0.9858 1.0
H H10 4 0.4521 0.1316 0.7293 1.0
C C11 4 0.1161 0.7230 0.0464 1.0
C C12 4 0.2190 0.0183 0.6791 1.0
C C13 4 0.2671 0.2289 0.4176 1.0
C C14 4 0.2738 0.1587 0.9868 1.0
C C15 4 0.3553 0.5219 0.2698 1.0
C C16 4 0.3826 0.1620 0.4281 1.0
C C17 4 0.3975 0.1071 0.0707 1.0
C C18 4 0.4118 0.5104 0.6436 1.0
C C19 4 0.4661 0.0532 0.7781 1.0
C C20 4 0.4862 0.6754 0.4180 1.0
C C21 4 0.4963 0.7083 0.9917 1.0
S S22 4 0.0330 0.6896 0.4117 1.0
S S23 4 0.1679 0.5640 0.0224 1.0
N N24 4 0.1169 0.6052 0.6924 1.0
N N25 4 0.1456 0.7349 0.6648 1.0
N N26 4 0.3643 0.6315 0.3371 1.0
]
|
[0.337,0.338,0.421,0.311,0.388,0.644,0.421,0.338,0.442,0.387,0.996,0.48,0.357,0.323,0.605,0.434,0.49,0.851,0.581,0.512,1.0,0.94,0.907,0.847,0.84,0.828,0.813,0.795,0.765,0.76,0.725,0.711,0.705,0.689,0.597,0.573,0.561,0.547,0.536,0.498]
|
COD
|
1542879
|
C16H20BrNO2
|
data_[H80C64Br4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.5284]
_cell_length_b [13.2044]
_cell_length_c [25.9133]
_cell_angle_alpha [96.6630]
_cell_angle_beta [90.7280]
_cell_angle_gamma [95.3930]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C16BrNO2]
_chemical_formula_sum '[H80 C64 Br4 N4 O8]'
_cell_volume [1531.7658]
_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 0.0150 0.6864 0.5880 1.0
H H1 2 0.0544 0.9830 0.7243 1.0
H H2 2 0.0600 0.2041 0.9684 1.0
H H3 2 0.0709 0.2959 0.9330 1.0
H H4 2 0.0760 0.5094 0.7186 1.0
H H5 2 0.0843 0.3297 0.0512 1.0
H H6 2 0.0855 0.0719 0.6480 1.0
H H7 2 0.0976 0.1837 0.5750 1.0
H H8 2 0.1101 0.4216 0.0159 1.0
H H9 2 0.1172 0.2950 0.4989 1.0
H H10 2 0.1179 0.4518 0.1323 1.0
H H11 2 0.1389 0.5496 0.1009 1.0
H H12 2 0.1451 0.6742 0.1837 1.0
H H13 2 0.1467 0.8533 0.1154 1.0
H H14 2 0.1545 0.9771 0.6073 1.0
H H15 2 0.1547 0.5771 0.2152 1.0
H H16 2 0.1616 0.0881 0.5344 1.0
H H17 2 0.1796 0.1956 0.4607 1.0
H H18 2 0.1806 0.8900 0.6890 1.0
H H19 2 0.2513 0.1243 0.3664 1.0
H H20 2 0.2513 0.7849 0.5898 1.0
H H21 2 0.2745 0.8895 0.5140 1.0
H H22 2 0.2807 0.0039 0.4415 1.0
H H23 2 0.2854 0.5545 0.6410 1.0
H H24 2 0.2996 0.7066 0.3775 1.0
H H25 2 0.3006 0.6829 0.5524 1.0
H H26 2 0.3027 0.3984 0.8583 1.0
H H27 2 0.3051 0.0354 0.8464 1.0
H H28 2 0.3056 0.7309 0.8562 1.0
H H29 2 0.3067 0.5118 0.9447 1.0
H H30 2 0.3079 0.4937 0.8253 1.0
H H31 2 0.3237 0.7909 0.4742 1.0
H H32 2 0.3456 0.9081 0.4009 1.0
H H33 2 0.3502 0.6061 0.9111 1.0
H H34 2 0.3525 0.6434 0.0255 1.0
H H35 2 0.3682 0.0284 0.3316 1.0
H H36 2 0.3711 0.7364 0.9909 1.0
H H37 2 0.3771 0.9761 0.2249 1.0
H H38 2 0.3911 0.8679 0.0721 1.0
H H39 2 0.3931 0.7742 0.1061 1.0
C C40 2 0.0006 0.5003 0.8838 1.0
C C41 2 0.0021 0.1258 0.5510 1.0
C C42 2 0.0036 0.0822 0.2980 1.0
C C43 2 0.0073 0.9867 0.3759 1.0
C C44 2 0.0208 0.6211 0.1998 1.0
C C45 2 0.0209 0.2353 0.4762 1.0
C C46 2 0.0318 0.6245 0.9669 1.0
C C47 2 0.0637 0.7514 0.0491 1.0
C C48 2 0.1096 0.2555 0.2706 1.0
C C49 2 0.1519 0.7263 0.5674 1.0
C C50 2 0.1708 0.8316 0.4909 1.0
C C51 2 0.1760 0.4433 0.8418 1.0
C C52 2 0.1859 0.9456 0.4176 1.0
C C53 2 0.1880 0.0596 0.3442 1.0
C C54 2 0.1993 0.4656 0.6991 1.0
C C55 2 0.2001 0.5605 0.9269 1.0
C C56 2 0.2327 0.6891 0.0081 1.0
C C57 2 0.2605 0.3741 0.7153 1.0
C C58 2 0.2666 0.8176 0.0892 1.0
C C59 2 0.2703 0.2389 0.7631 1.0
C C60 2 0.2833 0.8852 0.8580 1.0
C C61 2 0.3020 0.3025 0.2283 1.0
C C62 2 0.3238 0.4918 0.6531 1.0
C C63 2 0.3485 0.1291 0.2255 1.0
C C64 2 0.3709 0.7900 0.8403 1.0
C C65 2 0.3728 0.9713 0.8339 1.0
C C66 2 0.4271 0.6636 0.3585 1.0
C C67 2 0.4396 0.0349 0.2084 1.0
C C68 2 0.4430 0.2158 0.2015 1.0
C C69 2 0.4485 0.3108 0.6873 1.0
C C70 2 0.4775 0.2230 0.7159 1.0
C C71 2 0.4956 0.5728 0.3755 1.0
Br Br72 2 0.0459 0.9006 0.9176 1.0
Br Br73 2 0.3399 0.5352 0.4388 1.0
N N74 2 0.1542 0.3295 0.7593 1.0
N N75 2 0.1553 0.1542 0.2664 1.0
O O76 2 0.0522 0.6994 0.6998 1.0
O O77 2 0.2277 0.1827 0.7965 1.0
O O78 2 0.3105 0.3909 0.2204 1.0
O O79 2 0.3696 0.8473 0.2913 1.0
]
|
[0.292,0.255,0.304,0.295,0.248,0.259,0.32,0.31,0.353,0.425,0.315,0.479,0.228,0.234,0.43,0.269,0.506,0.346,0.482,0.304,1.0,0.69,0.497,0.397,0.397,0.354,0.339,0.32,0.316,0.304,0.297,0.278,0.276,0.261,0.258,0.25,0.246,0.243,0.238,0.22]
|
COD
|
2224595
|
C10H19NO2
|
data_[H152C80N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.4628]
_cell_length_b [12.2980]
_cell_length_c [18.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C10NO2]
_chemical_formula_sum '[H152 C80 N8 O16]'
_cell_volume [2177.3485]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.9215 0.0562 1.0
H H1 4 0.0184 0.0696 0.3655 1.0
H H2 4 0.0307 0.9156 0.4056 1.0
H H3 4 0.0336 0.5248 0.4924 1.0
H H4 4 0.0345 0.0416 0.0851 1.0
H H5 4 0.0611 0.9705 0.4819 1.0
H H6 4 0.0649 0.4053 0.8744 1.0
H H7 4 0.0658 0.8016 0.5045 1.0
H H8 4 0.0769 0.8802 0.9185 1.0
H H9 4 0.0811 0.1881 0.3809 1.0
H H10 4 0.0862 0.5058 0.3064 1.0
H H11 4 0.0899 0.1597 0.6008 1.0
H H12 4 0.0918 0.1370 0.3025 1.0
H H13 4 0.0976 0.7071 0.7071 1.0
H H14 4 0.1004 0.6577 0.5880 1.0
H H15 4 0.1021 0.8284 0.8411 1.0
H H16 4 0.1131 0.0414 0.8326 1.0
H H17 4 0.1228 0.2938 0.8411 1.0
H H18 4 0.1250 0.1034 0.7234 1.0
H H19 4 0.1260 0.5498 0.6340 1.0
H H20 4 0.1261 0.5631 0.9263 1.0
H H21 4 0.1303 0.8316 0.1576 1.0
H H22 4 0.1359 0.2216 0.1534 1.0
H H23 4 0.1361 0.3795 0.2311 1.0
H H24 4 0.1405 0.6589 0.3725 1.0
H H25 4 0.1449 0.3186 0.6832 1.0
H H26 4 0.1835 0.0359 0.9511 1.0
H H27 4 0.1867 0.7824 0.9086 1.0
H H28 4 0.1936 0.2575 0.9546 1.0
H H29 4 0.1996 0.5256 0.9993 1.0
H H30 4 0.2034 0.6761 0.2208 1.0
H H31 4 0.2074 0.0679 0.5891 1.0
H H32 4 0.2174 0.6552 0.1366 1.0
H H33 4 0.2176 0.8280 0.6259 1.0
H H34 4 0.2286 0.1862 0.5551 1.0
H H35 4 0.2361 0.1567 0.2075 1.0
H H36 4 0.2439 0.3920 0.0951 1.0
H H37 4 0.2487 0.6356 0.9609 1.0
C C38 4 0.0303 0.4970 0.4433 1.0
C C39 4 0.0943 0.1208 0.3537 1.0
C C40 4 0.1006 0.9219 0.4448 1.0
C C41 4 0.1372 0.3477 0.8797 1.0
C C42 4 0.1472 0.8478 0.8864 1.0
C C43 4 0.1663 0.6200 0.6199 1.0
C C44 4 0.1759 0.5016 0.4110 1.0
C C45 4 0.1816 0.5024 0.3292 1.0
C C46 4 0.1914 0.1459 0.5962 1.0
C C47 4 0.1914 0.6886 0.6858 1.0
C C48 4 0.2042 0.9076 0.2806 1.0
C C49 4 0.2133 0.5612 0.7869 1.0
C C50 4 0.2151 0.5612 0.9530 1.0
C C51 4 0.2173 0.6031 0.3732 1.0
C C52 4 0.2179 0.0362 0.8383 1.0
C C53 4 0.2337 0.8174 0.1635 1.0
C C54 4 0.2341 0.2061 0.1664 1.0
C C55 4 0.2353 0.0709 0.3727 1.0
C C56 4 0.2361 0.9684 0.4165 1.0
C C57 4 0.2458 0.3031 0.6772 1.0
N N58 4 0.2156 0.1195 0.7241 1.0
N N59 4 0.2273 0.3718 0.2389 1.0
O O60 4 0.0762 0.8858 0.2831 1.0
O O61 4 0.0838 0.5548 0.7950 1.0
O O62 4 0.1210 0.2955 0.9480 1.0
O O63 4 0.1281 0.8176 0.4743 1.0
]
|
[0.208,0.31,0.218,0.148,0.168,0.327,0.225,0.235,0.248,0.327,0.285,0.543,0.234,0.322,0.332,0.105,0.37,0.452,0.211,0.434,1.0,0.272,0.259,0.153,0.136,0.113,0.106,0.102,0.098,0.096,0.087,0.087,0.087,0.076,0.076,0.072,0.067,0.064,0.064,0.062]
|
COD
|
2243183
|
C20H26N2O9S
|
data_[H52C40S2N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.4868]
_cell_length_b [8.6444]
_cell_length_c [11.5561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H26C20SN2O9]
_chemical_formula_sum '[H52 C40 S2 N4 O18]'
_cell_volume [1147.1492]
_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 0.0026 0.4647 0.6551 1.0
H H1 2 0.0067 0.6433 0.6914 1.0
H H2 2 0.0309 0.4774 0.4052 1.0
H H3 2 0.0355 0.9442 0.7952 1.0
H H4 2 0.0682 0.1110 0.8466 1.0
H H5 2 0.1038 0.5741 0.6089 1.0
H H6 2 0.1277 0.1889 0.0943 1.0
H H7 2 0.1355 0.7856 0.2424 1.0
H H8 2 0.1387 0.5493 0.8838 1.0
H H9 2 0.1686 0.9869 0.8242 1.0
H H10 2 0.1853 0.2443 0.2148 1.0
H H11 2 0.1969 0.6199 0.2345 1.0
H H12 2 0.1996 0.7128 0.8577 1.0
H H13 2 0.2226 0.3245 0.0965 1.0
H H14 2 0.2230 0.8582 0.4909 1.0
H H15 2 0.2697 0.7737 0.2095 1.0
H H16 2 0.2988 0.8019 0.6010 1.0
H H17 2 0.3088 0.7134 0.4800 1.0
H H18 2 0.3204 0.4220 0.8806 1.0
H H19 2 0.3753 0.3147 0.7129 1.0
H H20 2 0.3784 0.0471 0.7971 1.0
H H21 2 0.4504 0.6159 0.9475 1.0
H H22 2 0.4565 0.9290 0.1629 1.0
H H23 2 0.4834 0.5939 0.6262 1.0
H H24 2 0.4842 0.1149 0.8742 1.0
H H25 2 0.4917 0.5402 0.2497 1.0
C C26 2 0.0215 0.5695 0.6291 1.0
C C27 2 0.0320 0.0467 0.5837 1.0
C C28 2 0.0529 0.1096 0.4751 1.0
C C29 2 0.0935 0.0274 0.7958 1.0
C C30 2 0.1060 0.0886 0.6753 1.0
C C31 2 0.1586 0.7143 0.0753 1.0
C C32 2 0.1932 0.7243 0.2014 1.0
C C33 2 0.1993 0.2270 0.1325 1.0
C C34 2 0.2059 0.2428 0.5533 1.0
C C35 2 0.2107 0.6109 0.8954 1.0
C C36 2 0.2941 0.1098 0.1199 1.0
C C37 2 0.2979 0.8144 0.5167 1.0
C C38 2 0.3140 0.5272 0.8451 1.0
C C39 2 0.3687 0.4146 0.6697 1.0
C C40 2 0.3940 0.9207 0.4835 1.0
C C41 2 0.4290 0.6121 0.8631 1.0
C C42 2 0.4606 0.0336 0.8194 1.0
C C43 2 0.4761 0.0286 0.2029 1.0
C C44 2 0.4775 0.8785 0.8751 1.0
C C45 2 0.4873 0.4957 0.6719 1.0
S S46 2 0.3172 0.3771 0.5239 1.0
N N47 2 0.1408 0.2091 0.4586 1.0
N N48 2 0.1945 0.1887 0.6599 1.0
O O49 2 0.0726 0.7692 0.0307 1.0
O O50 2 0.2371 0.6301 0.0171 1.0
O O51 2 0.2865 0.5117 0.7243 1.0
O O52 2 0.3020 0.0164 0.0435 1.0
O O53 2 0.3733 0.1225 0.2086 1.0
O O54 2 0.4152 0.7673 0.8182 1.0
O O55 2 0.4258 0.8941 0.3727 1.0
O O56 2 0.4381 0.0191 0.5438 1.0
O O57 2 0.4610 0.3520 0.0410 1.0
]
|
[0.298,0.3,0.167,0.165,0.206,0.206,0.538,0.356,0.356,0.355,0.205,0.367,0.366,0.256,0.193,0.189,0.546,0.543,0.695,0.439,1.0,0.999,0.646,0.645,0.535,0.534,0.475,0.38,0.374,0.369,0.368,0.338,0.334,0.319,0.316,0.315,0.282,0.28,0.277,0.267]
|
COD
|
2103436
|
C20H30FeN2O7
|
data_[Fe4H120C80N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4018]
_cell_length_b [9.2018]
_cell_length_c [30.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH30C20N2O7]
_chemical_formula_sum '[Fe4 H120 C80 N8 O28]'
_cell_volume [2031.2878]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.4273 0.7016 0.1764 1.0
H H1 4 0.0065 0.6419 0.8682 1.0
H H2 4 0.0490 0.6020 0.9554 1.0
H H3 4 0.0600 0.6745 0.1737 1.0
H H4 4 0.0666 0.6107 0.7959 1.0
H H5 4 0.0725 0.1178 0.1322 1.0
H H6 4 0.0930 0.2280 0.7031 1.0
H H7 4 0.0962 0.6471 0.4086 1.0
H H8 4 0.1008 0.0923 0.9806 1.0
H H9 4 0.1214 0.6750 0.2572 1.0
H H10 4 0.1280 0.6540 0.9968 1.0
H H11 4 0.1572 0.0594 0.8672 1.0
H H12 4 0.1916 0.2024 0.5355 1.0
H H13 4 0.1991 0.1953 0.4519 1.0
H H14 4 0.2024 0.6762 0.8672 1.0
H H15 4 0.2202 0.2211 0.7888 1.0
H H16 4 0.2225 0.6098 0.7152 1.0
H H17 4 0.2286 0.5497 0.4870 1.0
H H18 4 0.2292 0.0626 0.0572 1.0
H H19 4 0.2743 0.1084 0.3552 1.0
H H20 4 0.2857 0.7046 0.2988 1.0
H H21 4 0.3066 0.5650 0.3650 1.0
H H22 4 0.3695 0.2096 0.5680 1.0
H H23 4 0.3906 0.0659 0.5070 1.0
H H24 4 0.3977 0.0228 0.7326 1.0
H H25 4 0.3997 0.1871 0.4395 1.0
H H26 4 0.4124 0.6546 0.5980 1.0
H H27 4 0.4194 0.1977 0.2344 1.0
H H28 4 0.4328 0.0635 0.0462 1.0
H H29 4 0.4397 0.5046 0.6688 1.0
H H30 4 0.4629 0.6959 0.9857 1.0
C C31 4 0.0394 0.7072 0.8075 1.0
C C32 4 0.0587 0.6465 0.3755 1.0
C C33 4 0.1489 0.7341 0.1637 1.0
C C34 4 0.1540 0.6780 0.2904 1.0
C C35 4 0.1555 0.6031 0.0878 1.0
C C36 4 0.1750 0.5391 0.3556 1.0
C C37 4 0.2140 0.7175 0.1227 1.0
C C38 4 0.2294 0.0577 0.9891 1.0
C C39 4 0.2401 0.6452 0.6869 1.0
C C40 4 0.3018 0.1982 0.2927 1.0
C C41 4 0.3066 0.1025 0.0369 1.0
C C42 4 0.3282 0.2280 0.4610 1.0
C C43 4 0.3321 0.1031 0.3299 1.0
C C44 4 0.3461 0.6702 0.6214 1.0
C C45 4 0.3614 0.5862 0.6610 1.0
C C46 4 0.4041 0.1729 0.5065 1.0
C C47 4 0.4137 0.1531 0.2622 1.0
C C48 4 0.4592 0.1242 0.6461 1.0
C C49 4 0.4653 0.5029 0.8227 1.0
C C50 4 0.4842 0.5294 0.2193 1.0
N N51 4 0.0829 0.7064 0.8575 1.0
N N52 4 0.3103 0.2370 0.5398 1.0
O O53 4 0.0248 0.5202 0.0937 1.0
O O54 4 0.0697 0.6804 0.9711 1.0
O O55 4 0.1271 0.5381 0.3077 1.0
O O56 4 0.2350 0.5993 0.0551 1.0
O O57 4 0.3229 0.1926 0.6525 1.0
O O58 4 0.3349 0.1157 0.9594 1.0
O O59 4 0.4524 0.6508 0.8856 1.0
]
|
[0.198,0.212,0.272,0.274,0.186,0.305,0.214,0.517,0.289,0.194,0.35,0.366,0.288,0.592,0.233,0.145,0.513,0.494,0.656,0.42,1.0,0.915,0.701,0.651,0.56,0.48,0.439,0.392,0.382,0.376,0.355,0.341,0.317,0.314,0.304,0.303,0.286,0.274,0.265,0.264]
|
COD
|
2238239
|
C8H12NO5PS2
|
data_[P2H24C16S4N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6634]
_cell_length_b [8.5514]
_cell_length_c [11.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PH12C8S2NO5]
_chemical_formula_sum '[P2 H24 C16 S4 N2 O10]'
_cell_volume [653.2054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2147 0.7500 0.1067 1.0
H H1 4 0.0929 0.0163 0.7727 1.0
H H2 4 0.1916 0.0817 0.1119 1.0
H H3 4 0.2222 0.0160 0.6078 1.0
H H4 4 0.3542 0.6679 0.4289 1.0
H H5 4 0.3981 0.1095 0.2092 1.0
H H6 4 0.4061 0.0423 0.0875 1.0
C C7 4 0.1203 0.1098 0.7397 1.0
C C8 4 0.1974 0.1100 0.6413 1.0
C C9 4 0.3293 0.0430 0.1457 1.0
C C10 2 0.0859 0.2500 0.7865 1.0
C C11 2 0.2367 0.2500 0.5937 1.0
S S12 2 0.2332 0.7500 0.9487 1.0
S S13 2 0.3549 0.2500 0.4767 1.0
N N14 2 0.3966 0.7500 0.4700 1.0
O O15 4 0.3035 0.1053 0.4156 1.0
O O16 4 0.3172 0.6128 0.1878 1.0
O O17 2 0.0232 0.2500 0.8914 1.0
]
|
[0.226,0.308,0.341,0.401,0.297,0.231,0.259,0.51,0.264,0.289,0.155,0.341,0.258,0.143,0.727,0.193,0.482,0.303,0.503,0.644,1.0,0.662,0.505,0.46,0.451,0.435,0.395,0.389,0.354,0.333,0.324,0.318,0.313,0.284,0.269,0.247,0.224,0.219,0.217,0.214]
|
COD
|
2015892
|
C12H10N2O4SZn
|
data_[Zn4H40C48S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.9322]
_cell_length_b [15.3739]
_cell_length_c [16.4044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH10C12S(NO2)2]
_chemical_formula_sum '[Zn4 H40 C48 S4 N8 O16]'
_cell_volume [1242.8187]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.4758 0.2500 1.0
H H1 8 0.0036 0.2717 0.8633 1.0
H H2 8 0.0992 0.4887 0.0718 1.0
H H3 8 0.1361 0.0766 0.0217 1.0
H H4 8 0.1690 0.1938 0.4390 1.0
H H5 8 0.2199 0.2959 0.2239 1.0
C C6 8 0.0242 0.1801 0.9522 1.0
C C7 8 0.0796 0.2182 0.8774 1.0
C C8 8 0.1564 0.1025 0.9710 1.0
C C9 8 0.1660 0.2175 0.4911 1.0
C C10 8 0.1826 0.4361 0.0852 1.0
C C11 8 0.2446 0.1771 0.8253 1.0
S S12 4 0.0000 0.0872 0.2500 1.0
N N13 8 0.1408 0.4011 0.1586 1.0
O O14 8 0.1656 0.1373 0.3060 1.0
O O15 8 0.1777 0.0301 0.2013 1.0
]
|
[0.385,0.284,0.566,0.12,0.582,0.241,0.382,0.794,0.638,0.439,0.272,0.827,0.238,0.45,0.52,0.79,0.315,0.651,0.354,0.485,1.0,0.671,0.623,0.537,0.522,0.508,0.489,0.488,0.426,0.411,0.36,0.349,0.328,0.314,0.303,0.301,0.283,0.278,0.256,0.256]
|
COD
|
1543454
|
C10H8Br2N2Pb
|
data_[H32Pb4C40Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2490]
_cell_length_b [9.8780]
_cell_length_c [8.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8PbC10(BrN)2]
_chemical_formula_sum '[H32 Pb4 C40 Br8 N8]'
_cell_volume [1279.1509]
_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 0.0584 0.3908 0.3410 1.0
H H1 8 0.1611 0.1922 0.0624 1.0
H H2 8 0.1794 0.4021 0.5626 1.0
H H3 8 0.2308 0.3894 0.1733 1.0
Pb Pb4 4 0.0000 0.0694 0.7500 1.0
C C5 8 0.0372 0.4075 0.8189 1.0
C C6 8 0.0790 0.4744 0.3853 1.0
C C7 8 0.1405 0.2758 0.0180 1.0
C C8 8 0.1515 0.4812 0.5181 1.0
C C9 8 0.1823 0.3939 0.0845 1.0
Br Br10 8 0.1200 0.1049 0.5295 1.0
N N11 8 0.0680 0.2826 0.8853 1.0
]
|
[0.595,0.322,0.289,0.446,0.531,0.388,0.613,0.319,0.871,0.465,0.882,0.735,0.629,0.578,0.48,0.481,0.799,0.935,0.236,0.663,1.0,0.426,0.412,0.364,0.337,0.335,0.285,0.282,0.248,0.234,0.233,0.229,0.227,0.221,0.216,0.215,0.213,0.192,0.189,0.183]
|
COD
|
2236773
|
C5H11N3O
|
data_[H176C80N48O16]
loop_
_atom_type_symbol
_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 [I4_1/a]
_cell_length_a [16.5910]
_cell_length_b [16.5910]
_cell_length_c [9.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [H11C5N3O]
_chemical_formula_sum '[H176 C80 N48 O16]'
_cell_volume [2695.8815]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0127 0.3087 0.4759 1.0
H H1 16 0.0340 0.0792 0.2601 1.0
H H2 16 0.0507 0.3752 0.7886 1.0
H H3 16 0.0535 0.4272 0.1787 1.0
H H4 16 0.0605 0.1464 0.1510 1.0
H H5 16 0.0711 0.2809 0.7769 1.0
H H6 16 0.0742 0.3334 0.1637 1.0
H H7 16 0.1050 0.3108 0.5002 1.0
H H8 16 0.1487 0.1832 0.6163 1.0
H H9 16 0.1502 0.7879 0.2737 1.0
H H10 16 0.1813 0.2453 0.3605 1.0
C C11 16 0.0174 0.1301 0.2152 1.0
C C12 16 0.0608 0.3829 0.1121 1.0
C C13 16 0.0625 0.3258 0.8418 1.0
C C14 16 0.0740 0.2299 0.3705 1.0
C C15 16 0.1372 0.3383 0.9268 1.0
N N16 16 0.0056 0.1928 0.3178 1.0
N N17 16 0.0604 0.2856 0.4696 1.0
N N18 16 0.1445 0.2105 0.3236 1.0
O O19 16 0.0977 0.1259 0.7728 1.0
]
|
[0.832,0.234,0.5,0.586,0.773,0.611,0.379,0.359,0.338,0.888,0.379,0.484,0.872,0.265,0.667,0.836,0.566,0.903,0.669,0.832,1.0,0.813,0.7,0.527,0.46,0.373,0.364,0.359,0.358,0.353,0.323,0.31,0.248,0.244,0.237,0.236,0.207,0.205,0.196,0.193]
|
COD
|
2218655
|
C32H36N6O23
|
data_[H144C128N24O92]
loop_
_atom_type_symbol
_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 [16.4192]
_cell_length_b [7.0845]
_cell_length_c [31.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H36C32N6O23]
_chemical_formula_sum '[H144 C128 N24 O92]'
_cell_volume [3654.0756]
_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 0.0019 0.0738 0.6269 1.0
H H1 4 0.0038 0.7923 0.1973 1.0
H H2 4 0.0145 0.1799 0.9233 1.0
H H3 4 0.0197 0.8775 0.6485 1.0
H H4 4 0.0251 0.2805 0.2233 1.0
H H5 4 0.0373 0.1808 0.7671 1.0
H H6 4 0.0418 0.6454 0.9360 1.0
H H7 4 0.0577 0.1105 0.0799 1.0
H H8 4 0.0646 0.6701 0.0085 1.0
H H9 4 0.0768 0.5063 0.1676 1.0
H H10 4 0.0780 0.7859 0.8718 1.0
H H11 4 0.0794 0.8133 0.7934 1.0
H H12 4 0.0825 0.4299 0.2411 1.0
H H13 4 0.0838 0.1413 0.6838 1.0
H H14 4 0.0936 0.3756 0.4553 1.0
H H15 4 0.0958 0.9893 0.8227 1.0
H H16 4 0.1075 0.5238 0.7419 1.0
H H17 4 0.1226 0.0938 0.7559 1.0
H H18 4 0.1246 0.9207 0.2683 1.0
H H19 4 0.1397 0.5237 0.8150 1.0
H H20 4 0.1420 0.5686 0.6721 1.0
H H21 4 0.1496 0.2247 0.0294 1.0
H H22 4 0.1497 0.9124 0.2267 1.0
H H23 4 0.1649 0.7577 0.6955 1.0
H H24 4 0.1737 0.7346 0.6170 1.0
H H25 4 0.1775 0.5883 0.3321 1.0
H H26 4 0.1858 0.4014 0.7341 1.0
H H27 4 0.1914 0.5915 0.2655 1.0
H H28 4 0.1944 0.2613 0.4099 1.0
H H29 4 0.2055 0.8720 0.4781 1.0
H H30 4 0.2163 0.3723 0.2656 1.0
H H31 4 0.2171 0.4023 0.8044 1.0
H H32 4 0.2181 0.7846 0.5480 1.0
H H33 4 0.2274 0.5762 0.8699 1.0
H H34 4 0.2310 0.7616 0.8423 1.0
H H35 4 0.2347 0.2486 0.5795 1.0
C C36 4 0.0016 0.6923 0.9180 1.0
C C37 4 0.0063 0.0008 0.1525 1.0
C C38 4 0.0233 0.7761 0.8793 1.0
C C39 4 0.0291 0.0983 0.6903 1.0
C C40 4 0.0359 0.1556 0.3522 1.0
C C41 4 0.0417 0.8047 0.4224 1.0
C C42 4 0.0509 0.6039 0.0706 1.0
C C43 4 0.0611 0.9398 0.8003 1.0
C C44 4 0.0660 0.0636 0.7617 1.0
C C45 4 0.0793 0.7278 0.3869 1.0
C C46 4 0.0793 0.3210 0.4294 1.0
C C47 4 0.0874 0.5840 0.1108 1.0
C C48 4 0.0900 0.8576 0.4561 1.0
C C49 4 0.0907 0.6653 0.0348 1.0
C C50 4 0.1116 0.1340 0.0874 1.0
C C51 4 0.1187 0.1717 0.3638 1.0
C C52 4 0.1381 0.1008 0.1288 1.0
C C53 4 0.1399 0.2525 0.4022 1.0
C C54 4 0.1638 0.6979 0.3838 1.0
C C55 4 0.1652 0.5296 0.7355 1.0
C C56 4 0.1667 0.2032 0.0572 1.0
C C57 4 0.1696 0.6419 0.1125 1.0
C C58 4 0.1710 0.7197 0.0391 1.0
C C59 4 0.1736 0.8335 0.4552 1.0
C C60 4 0.1775 0.6243 0.6933 1.0
C C61 4 0.1969 0.5303 0.8076 1.0
C C62 4 0.2085 0.7523 0.4202 1.0
C C63 4 0.2113 0.7102 0.0773 1.0
C C64 4 0.2190 0.1396 0.1400 1.0
C C65 4 0.2274 0.7088 0.6097 1.0
C C66 4 0.2429 0.6275 0.8425 1.0
C C67 4 0.2457 0.2392 0.0683 1.0
N N68 4 0.0245 0.6709 0.3524 1.0
N N69 4 0.0355 0.4489 0.5658 1.0
N N70 4 0.0520 0.9451 0.4933 1.0
N N71 4 0.2026 0.2191 0.9219 1.0
N N72 4 0.2147 0.7882 0.0014 1.0
N N73 4 0.2157 0.6291 0.1521 1.0
O O74 4 0.0217 0.0646 0.3144 1.0
O O75 4 0.0219 0.0423 0.9938 1.0
O O76 4 0.0314 0.9718 0.7259 1.0
O O77 4 0.0421 0.5129 0.1417 1.0
O O78 4 0.0439 0.3916 0.2204 1.0
O O79 4 0.0486 0.3037 0.8567 1.0
O O80 4 0.0527 0.5571 0.5367 1.0
O O81 4 0.0549 0.5990 0.3203 1.0
O O82 4 0.0844 0.3786 0.5905 1.0
O O83 4 0.0916 0.0249 0.1606 1.0
O O84 4 0.0965 0.0026 0.5219 1.0
O O85 4 0.1474 0.8507 0.2498 1.0
O O86 4 0.1624 0.3326 0.9425 1.0
O O87 4 0.1723 0.0965 0.3349 1.0
O O88 4 0.1746 0.0815 0.9040 1.0
O O89 4 0.1809 0.7752 0.9671 1.0
O O90 4 0.1830 0.5543 0.1826 1.0
O O91 4 0.1843 0.4638 0.2730 1.0
O O92 4 0.2035 0.6284 0.3509 1.0
O O93 4 0.2062 0.6294 0.7685 1.0
O O94 4 0.2153 0.1902 0.6528 1.0
O O95 4 0.2174 0.3540 0.5064 1.0
O O96 4 0.2389 0.0985 0.1815 1.0
]
|
[0.135,0.183,0.223,0.304,0.242,0.311,0.206,0.748,0.223,0.173,0.573,0.344,0.319,0.281,0.295,0.607,0.327,0.194,0.125,0.574,1.0,0.636,0.589,0.518,0.517,0.506,0.492,0.386,0.383,0.351,0.305,0.29,0.278,0.278,0.271,0.262,0.261,0.251,0.244,0.236]
|
COD
|
2230279
|
C41H29Co
|
data_[Co4H116C164]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2685]
_cell_length_b [14.9167]
_cell_length_c [16.8122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH29C41]
_chemical_formula_sum '[Co4 H116 C164]'
_cell_volume [2798.8720]
_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 0.4381 0.7338 0.0792 1.0
H H1 4 0.0139 0.5583 0.9260 1.0
H H2 4 0.0495 0.2478 0.5561 1.0
H H3 4 0.0496 0.1978 0.6875 1.0
H H4 4 0.0704 0.0458 0.0748 1.0
H H5 4 0.0727 0.6637 0.2048 1.0
H H6 4 0.0971 0.1165 0.8798 1.0
H H7 4 0.1052 0.2245 0.3383 1.0
H H8 4 0.1180 0.0597 0.2138 1.0
H H9 4 0.1192 0.5214 0.3193 1.0
H H10 4 0.1256 0.5227 0.1615 1.0
H H11 4 0.1281 0.7138 0.5225 1.0
H H12 4 0.1304 0.6836 0.7607 1.0
H H13 4 0.1853 0.5452 0.5031 1.0
H H14 4 0.2318 0.2117 0.1807 1.0
H H15 4 0.2458 0.1475 0.4302 1.0
H H16 4 0.2659 0.1948 0.9399 1.0
H H17 4 0.2690 0.6759 0.1656 1.0
H H18 4 0.2728 0.1423 0.7269 1.0
H H19 4 0.2850 0.5150 0.7800 1.0
H H20 4 0.3085 0.5812 0.3182 1.0
H H21 4 0.3085 0.7300 0.8361 1.0
H H22 4 0.3446 0.1463 0.0907 1.0
H H23 4 0.3667 0.1719 0.3194 1.0
H H24 4 0.3995 0.6066 0.7087 1.0
H H25 4 0.4254 0.0611 0.6805 1.0
H H26 4 0.4484 0.0729 0.4356 1.0
H H27 4 0.4601 0.7338 0.2427 1.0
H H28 4 0.4639 0.6241 0.9124 1.0
H H29 4 0.4771 0.5069 0.3810 1.0
C C30 4 0.0170 0.6311 0.1682 1.0
C C31 4 0.0237 0.7135 0.8444 1.0
C C32 4 0.0239 0.7436 0.9223 1.0
C C33 4 0.0335 0.5002 0.9087 1.0
C C34 4 0.0488 0.5471 0.1432 1.0
C C35 4 0.0865 0.1667 0.3568 1.0
C C36 4 0.1290 0.7326 0.4686 1.0
C C37 4 0.1298 0.7066 0.8133 1.0
C C38 4 0.1372 0.0144 0.1022 1.0
C C39 4 0.1449 0.0366 0.4360 1.0
C C40 4 0.1657 0.0232 0.1845 1.0
C C41 4 0.1710 0.1205 0.4110 1.0
C C42 4 0.1748 0.0917 0.8796 1.0
C C43 4 0.1878 0.0102 0.8439 1.0
C C44 4 0.2055 0.5398 0.5596 1.0
C C45 4 0.2290 0.5134 0.9895 1.0
C C46 4 0.2358 0.7331 0.8586 1.0
C C47 4 0.2372 0.7358 0.4372 1.0
C C48 4 0.2641 0.5216 0.7236 1.0
C C49 4 0.2753 0.1382 0.9157 1.0
C C50 4 0.2945 0.2448 0.1621 1.0
C C51 4 0.2983 0.5564 0.0356 1.0
C C52 4 0.2997 0.5253 0.3438 1.0
C C53 4 0.3034 0.5865 0.5984 1.0
C C54 4 0.3184 0.1684 0.6894 1.0
C C55 4 0.3321 0.5760 0.6811 1.0
C C56 4 0.3477 0.6624 0.1551 1.0
C C57 4 0.3479 0.7050 0.4843 1.0
C C58 4 0.3611 0.2061 0.1083 1.0
C C59 4 0.3753 0.6436 0.5521 1.0
C C60 4 0.3784 0.6049 0.0922 1.0
C C61 4 0.3896 0.1023 0.9165 1.0
C C62 4 0.4002 0.0193 0.8804 1.0
C C63 4 0.4084 0.1205 0.6618 1.0
C C64 4 0.4490 0.1601 0.3368 1.0
C C65 4 0.4524 0.2460 0.5794 1.0
C C66 4 0.4541 0.6947 0.1977 1.0
C C67 4 0.4748 0.1582 0.6069 1.0
C C68 4 0.4771 0.7125 0.4778 1.0
C C69 4 0.4945 0.1048 0.4017 1.0
C C70 4 0.4966 0.1499 0.9545 1.0
]
|
[0.267,0.237,0.226,0.242,0.231,0.262,0.41,0.221,0.265,0.205,0.306,0.424,0.406,0.357,0.466,0.25,0.405,0.209,0.483,0.333,1.0,0.96,0.798,0.641,0.564,0.521,0.378,0.375,0.362,0.33,0.303,0.3,0.278,0.269,0.267,0.209,0.198,0.195,0.193,0.192]
|
COD
|
2221224
|
C20H18O6
|
data_[H72C80O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5906]
_cell_length_b [11.5940]
_cell_length_c [17.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C10O3]
_chemical_formula_sum '[H72 C80 O24]'
_cell_volume [1733.4282]
_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 0.0008 0.8991 0.6808 1.0
H H1 4 0.0060 0.1427 0.2729 1.0
H H2 4 0.0425 0.0302 0.5712 1.0
H H3 4 0.0486 0.4657 0.0491 1.0
H H4 4 0.0491 0.5952 0.0810 1.0
H H5 4 0.0853 0.4615 0.2652 1.0
H H6 4 0.0869 0.2173 0.7784 1.0
H H7 4 0.1122 0.0333 0.4396 1.0
H H8 4 0.1148 0.6316 0.4295 1.0
H H9 4 0.1313 0.5724 0.6588 1.0
H H10 4 0.1682 0.2123 0.5237 1.0
H H11 4 0.1765 0.0871 0.6883 1.0
H H12 4 0.1767 0.9956 0.2010 1.0
H H13 4 0.1774 0.3512 0.3701 1.0
H H14 4 0.1946 0.1321 0.0723 1.0
H H15 4 0.2307 0.0544 0.7735 1.0
H H16 4 0.2379 0.8092 0.4485 1.0
H H17 4 0.2498 0.2493 0.1770 1.0
C C18 4 0.0009 0.7879 0.9190 1.0
C C19 4 0.0024 0.0411 0.4541 1.0
C C20 4 0.0087 0.5864 0.9643 1.0
C C21 4 0.0361 0.4719 0.5291 1.0
C C22 4 0.0673 0.2011 0.5447 1.0
C C23 4 0.0976 0.6342 0.2452 1.0
C C24 4 0.1018 0.3905 0.7997 1.0
C C25 4 0.1112 0.5849 0.5424 1.0
C C26 4 0.1429 0.6555 0.4799 1.0
C C27 4 0.1459 0.7709 0.8761 1.0
C C28 4 0.1514 0.5271 0.2680 1.0
C C29 4 0.1522 0.6206 0.6159 1.0
C C30 4 0.1540 0.2823 0.7760 1.0
C C31 4 0.1957 0.7291 0.2490 1.0
C C32 4 0.1981 0.4841 0.7950 1.0
C C33 4 0.2071 0.6476 0.8772 1.0
C C34 4 0.2156 0.7609 0.4912 1.0
C C35 4 0.2233 0.7260 0.6267 1.0
C C36 4 0.2335 0.9289 0.2212 1.0
C C37 4 0.2445 0.2044 0.0647 1.0
O O38 4 0.0427 0.9464 0.0254 1.0
O O39 4 0.0678 0.3968 0.5874 1.0
O O40 4 0.1336 0.8312 0.2224 1.0
O O41 4 0.1375 0.5935 0.8127 1.0
O O42 4 0.1718 0.5920 0.9463 1.0
O O43 4 0.2120 0.8466 0.8405 1.0
]
|
[0.222,0.227,0.256,0.205,0.245,0.319,0.353,0.287,0.252,0.262,0.142,0.287,0.475,0.242,0.299,0.496,0.357,0.466,0.309,0.482,1.0,0.925,0.758,0.723,0.705,0.617,0.617,0.614,0.582,0.578,0.555,0.483,0.379,0.35,0.347,0.316,0.285,0.278,0.276,0.273]
|
COD
|
2207788
|
C11H14N2O2
|
data_[H56C44N8O8]
loop_
_atom_type_symbol
_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 [11.9664]
_cell_length_b [9.0159]
_cell_length_c [11.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(NO)2]
_chemical_formula_sum '[H56 C44 N8 O8]'
_cell_volume [1096.6322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0149 0.6313 0.4769 1.0
H H1 4 0.0443 0.1883 0.1687 1.0
H H2 4 0.0838 0.6103 0.3847 1.0
H H3 4 0.1578 0.6493 0.1489 1.0
H H4 4 0.2154 0.2234 0.9171 1.0
H H5 4 0.2528 0.5435 0.6873 0.61
H H6 4 0.2588 0.5647 0.6811 0.39
H H7 4 0.2617 0.1095 0.7110 1.0
H H8 4 0.2848 0.1562 0.2852 0.39
H H9 4 0.3325 0.1726 0.3053 0.61
H H10 4 0.3400 0.6674 0.5701 0.61
H H11 4 0.3711 0.6024 0.8991 0.39
H H12 4 0.3897 0.6575 0.5926 0.39
H H13 4 0.3928 0.5785 0.9055 0.61
H H14 4 0.3934 0.7145 0.8179 0.61
H H15 4 0.4161 0.1771 0.2891 0.39
H H16 4 0.4270 0.7075 0.8257 0.39
H H17 4 0.4430 0.1689 0.2634 0.61
H H18 4 0.4567 0.5666 0.6236 0.61
H H19 4 0.4750 0.5183 0.6424 0.39
H H20 4 0.4932 0.5587 0.8876 0.39
H H21 4 0.4986 0.5966 0.8578 0.61
C C22 4 0.0312 0.6747 0.4069 1.0
C C23 4 0.0918 0.6797 0.9500 1.0
C C24 4 0.1468 0.6127 0.0667 1.0
C C25 4 0.1847 0.0265 0.5372 1.0
C C26 4 0.2628 0.1709 0.9927 1.0
C C27 4 0.2824 0.2288 0.1119 1.0
C C28 4 0.3132 0.0311 0.9803 1.0
C C29 4 0.3350 0.1400 0.2360 0.39
C C30 4 0.3400 0.5220 0.7110 0.61
C C31 4 0.3420 0.5260 0.7150 0.39
C C32 4 0.3572 0.1443 0.2355 0.61
C C33 4 0.3687 0.5668 0.5957 0.61
C C34 4 0.3910 0.5520 0.6100 0.39
C C35 4 0.4130 0.6110 0.8350 0.61
C C36 4 0.4150 0.6060 0.8440 0.39
N N37 4 0.1545 0.0427 0.4114 1.0
N N38 4 0.2454 0.1333 0.6308 1.0
O O39 4 0.0949 0.5912 0.8546 1.0
O O40 4 0.3070 0.5140 0.3726 1.0
]
|
[0.194,0.239,0.284,0.394,0.444,0.237,0.219,0.683,0.714,0.415,0.855,0.53,0.237,0.617,0.523,0.445,0.191,0.584,0.33,0.453,1.0,0.896,0.864,0.718,0.554,0.522,0.495,0.452,0.423,0.412,0.399,0.389,0.376,0.351,0.328,0.281,0.28,0.277,0.275,0.258]
|
COD
|
2209645
|
C14H12N2O
|
data_[H48C56N8O4]
loop_
_atom_type_symbol
_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 [11.3540]
_cell_length_b [10.5620]
_cell_length_c [9.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C14N2O]
_chemical_formula_sum '[H48 C56 N8 O4]'
_cell_volume [1095.5005]
_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 0.0499 0.1834 0.6553 1.0
H H1 4 0.0597 0.2215 0.8902 1.0
H H2 4 0.1128 0.5111 0.0935 1.0
H H3 4 0.1342 0.0698 0.0717 1.0
H H4 4 0.1896 0.5343 0.7838 1.0
H H5 4 0.2088 0.7487 0.2251 1.0
H H6 4 0.2779 0.1655 0.3433 1.0
H H7 4 0.3591 0.1368 0.9544 1.0
H H8 4 0.4046 0.6593 0.1862 1.0
H H9 4 0.4554 0.2089 0.9027 1.0
H H10 4 0.4953 0.6056 0.4746 1.0
H H11 4 0.4962 0.0382 0.7448 1.0
C C12 4 0.0794 0.1201 0.7257 1.0
C C13 4 0.0858 0.1433 0.8684 1.0
C C14 4 0.1164 0.0046 0.6878 1.0
C C15 4 0.1298 0.0530 0.9773 1.0
C C16 4 0.1593 0.5868 0.2975 1.0
C C17 4 0.1674 0.5645 0.4418 1.0
C C18 4 0.2354 0.7458 0.9370 1.0
C C19 4 0.2512 0.5196 0.8764 1.0
C C20 4 0.2885 0.6183 0.9776 1.0
C C21 4 0.3043 0.1002 0.4113 1.0
C C22 4 0.3802 0.5948 0.1169 1.0
C C23 4 0.3975 0.1212 0.5492 1.0
C C24 4 0.4346 0.0234 0.6522 1.0
C C25 4 0.4433 0.1716 0.9852 1.0
N N26 4 0.2031 0.7088 0.2983 1.0
N N27 4 0.2157 0.6718 0.5278 1.0
O O28 4 0.4591 0.2336 0.5942 1.0
]
|
[0.317,0.339,0.177,0.308,0.192,0.226,0.326,0.322,0.355,0.416,0.438,0.479,0.298,0.673,0.551,0.636,0.514,0.698,0.505,0.919,1.0,0.658,0.623,0.507,0.459,0.445,0.393,0.365,0.288,0.226,0.223,0.182,0.174,0.16,0.151,0.15,0.144,0.142,0.136,0.133]
|
COD
|
1560935
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7540]
_cell_length_b [8.9860]
_cell_length_c [13.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1024.2897]
_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
[
Nd Nd0 4 0.2773 0.6907 0.4985 1.0
P P1 4 0.0080 0.5026 0.6745 1.0
P P2 4 0.2240 0.0521 0.6632 1.0
P P3 4 0.2468 0.0477 0.3352 1.0
P P4 4 0.3136 0.2462 0.0001 1.0
P P5 4 0.4903 0.0070 0.7950 1.0
O O6 4 0.0773 0.6234 0.6141 1.0
O O7 4 0.0833 0.6156 0.3749 1.0
O O8 4 0.0869 0.0817 0.7349 1.0
O O9 4 0.1371 0.0800 0.2408 1.0
O O10 4 0.2036 0.1849 0.5876 1.0
O O11 4 0.2192 0.5904 0.8895 1.0
O O12 4 0.2233 0.1929 0.3988 1.0
O O13 4 0.2301 0.5942 0.1169 1.0
O O14 4 0.2905 0.0833 0.0017 1.0
O O15 4 0.3683 0.1007 0.7273 1.0
O O16 4 0.4108 0.0683 0.2944 1.0
O O17 4 0.4129 0.6152 0.3479 1.0
O O18 4 0.4171 0.6193 0.6513 1.0
O O19 4 0.4668 0.1852 0.5071 1.0
]
|
[0.267,0.274,0.462,0.339,0.342,0.271,0.567,0.903,0.519,0.564,0.628,0.225,0.467,0.662,0.473,0.648,0.882,0.697,0.902,0.468,1.0,0.672,0.666,0.619,0.483,0.474,0.47,0.442,0.434,0.414,0.399,0.391,0.369,0.359,0.325,0.313,0.306,0.301,0.293,0.281]
|
COD
|
2211818
|
C9H19NO3S
|
data_[H76C36S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3000]
_cell_length_b [9.4850]
_cell_length_c [13.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C9SNO3]
_chemical_formula_sum '[H76 C36 S4 N4 O12]'
_cell_volume [1094.7492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0080 0.7050 0.3363 1.0
H H1 4 0.0300 0.5330 0.2176 1.0
H H2 4 0.0780 0.0630 0.1369 1.0
H H3 4 0.0970 0.6550 0.4990 1.0
H H4 4 0.1200 0.0770 0.7965 1.0
H H5 4 0.1360 0.0540 0.5889 1.0
H H6 4 0.1540 0.5010 0.4714 1.0
H H7 4 0.1650 0.7270 0.1645 1.0
H H8 4 0.2350 0.7080 0.7655 1.0
H H9 4 0.2470 0.5650 0.0580 1.0
H H10 4 0.3030 0.7420 0.9174 1.0
H H11 4 0.3280 0.2280 0.5576 1.0
H H12 4 0.3380 0.1110 0.7212 1.0
H H13 4 0.3570 0.7470 0.1926 1.0
H H14 4 0.3900 0.6430 0.4903 1.0
H H15 4 0.3930 0.0211 0.8648 1.0
H H16 4 0.4460 0.5130 0.1854 1.0
H H17 4 0.4490 0.1080 0.5347 1.0
H H18 4 0.4800 0.6198 0.3349 1.0
C C19 4 0.0292 0.6070 0.3560 1.0
C C20 4 0.0989 0.5250 0.2770 1.0
C C21 4 0.1432 0.5998 0.4495 1.0
C C22 4 0.2470 0.0268 0.5880 1.0
C C23 4 0.2536 0.7264 0.2163 1.0
C C24 4 0.3097 0.6560 0.4325 1.0
C C25 4 0.3361 0.0198 0.6892 1.0
C C26 4 0.3370 0.1330 0.5316 1.0
C C27 4 0.3777 0.5779 0.3507 1.0
S S28 4 0.2627 0.1438 0.4074 1.0
N N29 4 0.2638 0.5797 0.2578 1.0
O O30 4 0.1032 0.2079 0.4034 1.0
O O31 4 0.2594 0.0001 0.3708 1.0
O O32 4 0.3801 0.2323 0.3652 1.0
]
|
[0.239,0.345,0.22,0.299,0.926,0.523,0.254,0.175,0.373,0.195,0.247,0.873,0.632,0.647,0.9,0.727,0.445,0.462,0.81,0.769,1.0,0.877,0.854,0.798,0.713,0.675,0.624,0.583,0.548,0.535,0.496,0.463,0.405,0.336,0.334,0.308,0.298,0.291,0.285,0.285]
|
COD
|
2225339
|
C11H12ClN
|
data_[H24C22N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3395]
_cell_length_b [9.3355]
_cell_length_c [10.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C11NCl]
_chemical_formula_sum '[H24 C22 N2 Cl2]'
_cell_volume [496.5453]
_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 0.0375 0.1326 0.2423 1.0
H H1 2 0.0423 0.0610 0.6896 1.0
H H2 2 0.1313 0.1396 0.4690 1.0
H H3 2 0.1650 0.7880 0.0430 1.0
H H4 2 0.2043 0.4373 0.1877 1.0
H H5 2 0.2207 0.8481 0.2594 1.0
H H6 2 0.2920 0.9180 0.0450 1.0
H H7 2 0.2941 0.4919 0.8691 1.0
H H8 2 0.3546 0.7933 0.4762 1.0
H H9 2 0.4148 0.7242 0.2513 1.0
H H10 2 0.4519 0.8039 0.7038 1.0
H H11 2 0.4540 0.7980 0.0430 1.0
C C12 2 0.0047 0.5840 0.5736 1.0
C C13 2 0.0597 0.5793 0.7084 1.0
C C14 2 0.0961 0.5081 0.3544 1.0
C C15 2 0.1509 0.5057 0.4954 1.0
C C16 2 0.2421 0.4342 0.2810 1.0
C C17 2 0.2613 0.4950 0.7758 1.0
C C18 2 0.3593 0.4221 0.5631 1.0
C C19 2 0.3740 0.8230 0.2263 1.0
C C20 2 0.4110 0.4171 0.7057 1.0
C C21 2 0.4484 0.3540 0.3465 1.0
C C22 2 0.4936 0.8476 0.5174 1.0
N N23 2 0.3201 0.8336 0.0781 1.0
Cl Cl24 2 0.2032 0.1603 0.9823 1.0
]
|
[0.372,0.233,0.233,0.222,0.222,0.289,0.289,0.374,0.4,0.252,0.252,0.268,0.268,0.406,0.406,0.411,0.29,0.29,0.211,0.211,1.0,0.663,0.632,0.573,0.554,0.54,0.539,0.527,0.484,0.414,0.407,0.373,0.367,0.361,0.353,0.351,0.296,0.293,0.255,0.251]
|
COD
|
2235862
|
C24H22CuN8O2S2
|
data_[Cu2H44C48S4N16O4]
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 [P-1]
_cell_length_a [9.8643]
_cell_length_b [10.1267]
_cell_length_c [14.3538]
_cell_angle_alpha [91.1490]
_cell_angle_beta [101.2700]
_cell_angle_gamma [110.8570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH22C24S2(N4O)2]
_chemical_formula_sum '[Cu2 H44 C48 S4 N16 O4]'
_cell_volume [1307.7476]
_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 1 0.0000 0.5000 0.0000 1.0
Cu Cu1 1 0.5000 0.0000 0.0000 1.0
H H2 2 0.0280 0.8405 0.6126 1.0
H H3 2 0.0451 0.1966 0.7053 1.0
H H4 2 0.0498 0.5637 0.7897 1.0
H H5 2 0.0781 0.3964 0.4664 1.0
H H6 2 0.1512 0.7825 0.5989 1.0
H H7 2 0.1781 0.0181 0.9216 1.0
H H8 2 0.2017 0.0751 0.6113 1.0
H H9 2 0.2023 0.1221 0.2499 1.0
H H10 2 0.2211 0.3979 0.7938 1.0
H H11 2 0.2249 0.3445 0.0882 1.0
H H12 2 0.2403 0.2330 0.3976 1.0
H H13 2 0.2502 0.5992 0.5568 1.0
H H14 2 0.2649 0.8323 0.3218 1.0
H H15 2 0.3223 0.6000 0.7201 1.0
H H16 2 0.3242 0.0100 0.6103 1.0
H H17 2 0.3335 0.6930 0.2253 1.0
H H18 2 0.3470 0.2360 0.2291 1.0
H H19 2 0.3629 0.3698 0.3756 1.0
H H20 2 0.3690 0.8766 0.4817 1.0
H H21 2 0.3920 0.3636 0.5475 1.0
H H22 2 0.4571 0.9812 0.7772 1.0
H H23 2 0.4929 0.4020 0.7094 1.0
C C24 2 0.0219 0.4019 0.1991 1.0
C C25 2 0.0427 0.2750 0.5769 1.0
C C26 2 0.0692 0.8577 0.4789 1.0
C C27 2 0.0867 0.2771 0.6752 1.0
C C28 2 0.1058 0.3970 0.5322 1.0
C C29 2 0.1145 0.8586 0.5851 1.0
C C30 2 0.1693 0.3532 0.1317 1.0
C C31 2 0.1913 0.3976 0.7282 1.0
C C32 2 0.2093 0.5178 0.5862 1.0
C C33 2 0.2211 0.8717 0.0843 1.0
C C34 2 0.2214 0.0106 0.8707 1.0
C C35 2 0.2329 0.9974 0.6311 1.0
C C36 2 0.2523 0.5184 0.6840 1.0
C C37 2 0.2643 0.2222 0.2597 1.0
C C38 2 0.3161 0.6195 0.9601 1.0
C C39 2 0.3223 0.2669 0.3654 1.0
C C40 2 0.3345 0.7935 0.3480 1.0
C C41 2 0.3748 0.9910 0.7944 1.0
C C42 2 0.3754 0.7103 0.2904 1.0
C C43 2 0.3960 0.8189 0.4437 1.0
C C44 2 0.4406 0.2112 0.4093 1.0
C C45 2 0.4606 0.3234 0.5735 1.0
C C46 2 0.4783 0.6529 0.3296 1.0
C C47 2 0.4990 0.7597 0.4854 1.0
S S48 2 0.0604 0.7894 0.1099 1.0
S S49 2 0.4800 0.7024 0.9386 1.0
N N50 2 0.0706 0.4157 0.1171 1.0
N N51 2 0.0832 0.3365 0.2618 1.0
N N52 2 0.1584 0.0119 0.7827 1.0
N N53 2 0.1774 0.3051 0.2162 1.0
N N54 2 0.1992 0.5618 0.9736 1.0
N N55 2 0.2598 0.0004 0.7343 1.0
N N56 2 0.3355 0.9295 0.0666 1.0
N N57 2 0.3557 0.9975 0.8824 1.0
O O58 2 0.1232 0.9633 0.4392 1.0
O O59 2 0.4874 0.1466 0.3598 1.0
]
|
[0.233,0.268,0.303,0.329,0.241,0.255,0.264,0.132,0.316,0.227,0.407,0.368,0.548,0.542,0.45,0.293,0.174,0.521,0.405,0.429,1.0,0.802,0.496,0.495,0.451,0.448,0.4,0.303,0.301,0.297,0.295,0.276,0.266,0.255,0.236,0.235,0.228,0.226,0.223,0.207]
|
COD
|
2240422
|
C7H65Mo12N21O55Pt2
|
data_[Mo48H260Pt8C28N84O220]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [31.4130]
_cell_length_b [10.0730]
_cell_length_c [23.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo12H65Pt2C7N21O55]
_chemical_formula_sum '[Mo48 H260 Pt8 C28 N84 O220]'
_cell_volume [6523.8148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.0520 0.1527 0.8597 1.0
Mo Mo1 8 0.0839 0.1513 0.0176 1.0
Mo Mo2 8 0.1185 0.3278 0.8112 1.0
Mo Mo3 8 0.1826 0.3213 0.1242 1.0
Mo Mo4 8 0.2123 0.4874 0.4200 1.0
Mo Mo5 8 0.2434 0.5032 0.0741 1.0
H H6 8 0.0070 0.1780 0.4560 1.0
H H7 8 0.0080 0.4940 0.3811 1.0
H H8 8 0.0223 0.4980 0.7844 1.0
H H9 8 0.0225 0.1860 0.2841 1.0
H H10 8 0.0454 0.0757 0.1521 1.0
H H11 8 0.0475 0.1380 0.4460 1.0
H H12 8 0.0480 0.4667 0.6052 1.0
H H13 8 0.0530 0.4090 0.4350 1.0
H H14 8 0.0611 0.2414 0.6293 1.0
H H15 8 0.0674 0.2894 0.1597 1.0
H H16 8 0.0680 0.3910 0.9390 1.0
H H17 8 0.0716 0.0166 0.7102 1.0
H H18 8 0.0748 0.4683 0.0735 1.0
H H19 8 0.0790 0.2530 0.3430 0.5
H H20 8 0.0840 0.4050 0.3550 0.5
H H21 8 0.0879 0.8464 0.1046 1.0
H H22 8 0.0990 0.4110 0.3810 0.5
H H23 8 0.1020 0.2700 0.4020 0.5
H H24 8 0.1090 0.3448 0.2225 1.0
H H25 8 0.1230 0.5991 0.0388 1.0
H H26 8 0.1273 0.7493 0.0476 1.0
H H27 8 0.1320 0.1020 0.4410 1.0
H H28 8 0.1339 0.0628 0.3053 1.0
H H29 8 0.1493 0.2078 0.3106 1.0
H H30 8 0.1560 0.1210 0.8980 1.0
H H31 8 0.1739 0.9240 0.2538 1.0
H H32 8 0.1747 0.1540 0.4870 1.0
H H33 8 0.1835 0.7024 0.2420 1.0
H H34 8 0.1862 0.1220 0.0440 1.0
H H35 8 0.1892 0.0259 0.2196 1.0
H H36 8 0.2050 0.3426 0.6999 1.0
H H37 8 0.2130 0.2780 0.8620 1.0
H H38 8 0.2210 0.0420 0.6571 1.0
H H39 8 0.2273 0.1896 0.6490 1.0
H H40 4 0.2500 0.2500 0.0000 1.0
Pt Pt41 8 0.1524 0.3238 0.9676 1.0
C C42 8 0.0228 0.3412 0.2828 0.5
C C43 8 0.0886 0.6669 0.0871 1.0
C C44 8 0.0964 0.1616 0.2274 1.0
C C45 8 0.1999 0.1537 0.7035 1.0
N N46 8 0.0653 0.3331 0.3368 0.5
N N47 8 0.0678 0.4606 0.5888 1.0
N N48 8 0.0680 0.0625 0.1927 1.0
N N49 8 0.0782 0.2327 0.6092 1.0
N N50 8 0.0903 0.2778 0.2002 1.0
N N51 8 0.1167 0.6725 0.0534 1.0
N N52 8 0.1302 0.1419 0.2877 1.0
N N53 8 0.1862 0.9427 0.2284 1.0
N N54 8 0.1957 0.7215 0.2166 1.0
N N55 8 0.2180 0.8746 0.1658 1.0
N N56 4 0.0000 0.2313 0.2500 1.0
N N57 4 0.0000 0.4567 0.2500 1.0
O O58 8 0.0071 0.1772 0.6589 1.0
O O59 8 0.0159 0.1741 0.4223 1.0
O O60 8 0.0242 0.1774 0.9959 1.0
O O61 8 0.0299 0.4795 0.4254 1.0
O O62 8 0.0523 0.0217 0.8142 1.0
O O63 8 0.0591 0.3029 0.8124 1.0
O O64 8 0.0770 0.0580 0.9413 1.0
O O65 8 0.0802 0.3321 0.3704 0.5
O O66 8 0.0810 0.3038 0.9425 1.0
O O67 8 0.1028 0.9814 0.5690 1.0
O O68 8 0.1034 0.4567 0.7579 1.0
O O69 8 0.1119 0.7010 0.5768 1.0
O O70 8 0.1227 0.1888 0.7721 1.0
O O71 8 0.1346 0.1901 0.8963 1.0
O O72 8 0.1408 0.4512 0.8968 1.0
O O73 8 0.1421 0.1813 0.4650 1.0
O O74 8 0.1621 0.1893 0.0360 1.0
O O75 8 0.1682 0.4517 0.0396 1.0
O O76 8 0.1852 0.4492 0.1728 1.0
O O77 8 0.1910 0.3651 0.3625 1.0
O O78 8 0.1930 0.3542 0.8560 1.0
O O79 8 0.1964 0.0093 0.9092 1.0
O O80 8 0.1998 0.1807 0.1710 1.0
O O81 8 0.2176 0.3960 0.4931 1.0
O O82 8 0.2227 0.3489 0.9920 1.0
O O83 8 0.2270 0.0093 0.0588 1.0
O O84 8 0.2429 0.6258 0.1235 1.0
O O85 8 0.2451 0.6539 0.6243 1.0
]
|
[0.388,0.784,0.921,0.435,0.678,0.623,0.345,0.484,0.815,0.145,0.945,0.442,0.971,0.384,0.408,0.592,0.348,0.292,0.095,0.249,1.0,0.843,0.719,0.675,0.568,0.536,0.505,0.502,0.497,0.476,0.453,0.427,0.408,0.4,0.332,0.324,0.319,0.315,0.308,0.308]
|
COD
|
2221521
|
C11H14Br2N2O
|
data_[H56C44Br8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2936]
_cell_length_b [8.4660]
_cell_length_c [11.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11Br2N2O]
_chemical_formula_sum '[H56 C44 Br8 N8 O4]'
_cell_volume [1329.1477]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0433 0.0717 0.3713 1.0
H H1 4 0.1727 0.7391 0.4998 1.0
H H2 4 0.2152 0.6668 0.9045 1.0
H H3 4 0.2227 0.6484 0.4084 1.0
H H4 4 0.2240 0.6090 0.6380 1.0
H H5 4 0.2416 0.1345 0.9474 1.0
H H6 4 0.2774 0.6077 0.1502 1.0
H H7 4 0.3260 0.5067 0.0629 1.0
H H8 4 0.3887 0.1351 0.8643 1.0
H H9 4 0.3959 0.6421 0.9043 1.0
H H10 4 0.3962 0.5999 0.1584 1.0
H H11 4 0.4084 0.1784 0.2267 1.0
H H12 4 0.4150 0.6753 0.4124 1.0
H H13 4 0.4763 0.7113 0.0022 1.0
C C14 4 0.0748 0.1735 0.3950 1.0
C C15 4 0.1747 0.1825 0.3522 1.0
C C16 4 0.2253 0.7427 0.4534 1.0
C C17 4 0.2499 0.2067 0.8910 1.0
C C18 4 0.2719 0.0725 0.2302 1.0
C C19 4 0.3295 0.7456 0.0291 1.0
C C20 4 0.3325 0.6014 0.1075 1.0
C C21 4 0.3376 0.2089 0.8420 1.0
C C22 4 0.3500 0.1804 0.2602 1.0
C C23 4 0.3540 0.6069 0.6056 1.0
C C24 4 0.4117 0.7294 0.9552 1.0
Br Br25 4 0.0163 0.6592 0.6742 1.0
Br Br26 4 0.0874 0.1871 0.5580 1.0
N N27 4 0.1855 0.0726 0.2746 1.0
N N28 4 0.2728 0.5490 0.6511 1.0
O O29 4 0.4376 0.5484 0.6250 1.0
]
|
[0.167,0.304,0.326,0.5,0.399,0.676,0.404,0.385,0.551,0.512,0.623,0.797,0.429,0.515,0.633,0.347,0.437,0.226,0.352,0.384,1.0,0.902,0.816,0.755,0.749,0.714,0.645,0.616,0.558,0.537,0.51,0.502,0.494,0.494,0.493,0.491,0.47,0.462,0.454,0.446]
|
COD
|
2233655
|
C12H17NO4
|
data_[H34C24N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2827]
_cell_length_b [8.8573]
_cell_length_c [11.1806]
_cell_angle_alpha [77.9480]
_cell_angle_beta [73.1350]
_cell_angle_gamma [69.9700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C12NO4]
_chemical_formula_sum '[H34 C24 N2 O8]'
_cell_volume [643.6192]
_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 0.0028 0.1823 0.4542 1.0
H H1 2 0.0200 0.3365 0.0790 1.0
H H2 2 0.0940 0.9460 0.6656 1.0
H H3 2 0.1322 0.2546 0.3324 1.0
H H4 2 0.1565 0.7591 0.7079 1.0
H H5 2 0.1902 0.4037 0.6148 1.0
H H6 2 0.1946 0.0676 0.3748 1.0
H H7 2 0.2222 0.5101 0.2098 1.0
H H8 2 0.3217 0.9186 0.8151 1.0
H H9 2 0.3730 0.1779 0.5199 1.0
H H10 2 0.3889 0.4250 0.6279 1.0
H H11 2 0.4158 0.7936 0.9192 1.0
H H12 2 0.4232 0.5129 0.2328 1.0
H H13 2 0.4249 0.4555 0.1089 1.0
H H14 2 0.4285 0.8026 0.4659 1.0
H H15 2 0.4460 0.3259 0.4453 1.0
H H16 2 0.4851 0.0720 0.1553 1.0
C C17 2 0.0423 0.8558 0.7060 1.0
C C18 2 0.0707 0.1150 0.1615 1.0
C C19 2 0.0830 0.1639 0.3707 1.0
C C20 2 0.1853 0.9720 0.1078 1.0
C C21 2 0.1913 0.1820 0.9570 1.0
C C22 2 0.2114 0.3014 0.8473 1.0
C C23 2 0.2132 0.8116 0.1807 1.0
C C24 2 0.2603 0.0150 0.9773 1.0
C C25 2 0.3253 0.3461 0.6254 1.0
C C26 2 0.3494 0.5293 0.1703 1.0
C C27 2 0.3898 0.9038 0.8803 1.0
C C28 2 0.4382 0.2543 0.5228 1.0
N N29 2 0.0782 0.2382 0.0701 1.0
O O30 2 0.1384 0.4462 0.8497 1.0
O O31 2 0.1512 0.7838 0.2918 1.0
O O32 2 0.3164 0.6927 0.1093 1.0
O O33 2 0.3170 0.2368 0.7414 1.0
]
|
[0.272,0.291,0.267,0.142,0.57,0.29,0.318,0.506,0.566,0.217,0.394,0.419,0.347,0.281,0.504,0.158,0.318,0.298,0.352,0.233,1.0,0.529,0.221,0.173,0.163,0.15,0.137,0.128,0.11,0.092,0.088,0.081,0.076,0.073,0.065,0.063,0.061,0.059,0.057,0.055]
|
COD
|
2222328
|
C15H12Br2N2O3
|
data_[H48C60Br8N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8860]
_cell_length_b [12.9560]
_cell_length_c [10.9650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H12C15Br2N2O3]
_chemical_formula_sum '[H48 C60 Br8 N8 O12]'
_cell_volume [1536.6249]
_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 0.0797 0.4486 0.0166 1.0
H H1 4 0.0818 0.2441 0.3456 1.0
H H2 4 0.1369 0.4286 0.3307 1.0
H H3 4 0.1764 0.1465 0.5458 1.0
H H4 4 0.1920 0.4030 0.8100 1.0
H H5 4 0.2503 0.0115 0.1090 1.0
H H6 4 0.2833 0.2318 0.0748 1.0
H H7 4 0.3309 0.3455 0.0668 1.0
H H8 4 0.3380 0.0358 0.3088 1.0
H H9 4 0.3486 0.0997 0.9449 1.0
H H10 4 0.4101 0.2538 0.0248 1.0
H H11 4 0.4296 0.4122 0.5504 1.0
C C12 4 0.0026 0.1542 0.2081 1.0
C C13 4 0.0188 0.3287 0.0627 1.0
C C14 4 0.0533 0.2428 0.2625 1.0
C C15 4 0.0608 0.3316 0.1883 1.0
C C16 4 0.1101 0.4264 0.2472 1.0
C C17 4 0.1631 0.3203 0.6527 1.0
C C18 4 0.2100 0.1374 0.6268 1.0
C C19 4 0.2136 0.2207 0.7082 1.0
C C20 4 0.2548 0.0433 0.6642 1.0
C C21 4 0.2652 0.2060 0.8286 1.0
C C22 4 0.3069 0.0285 0.7835 1.0
C C23 4 0.3126 0.1094 0.8647 1.0
C C24 4 0.3276 0.2789 0.0282 1.0
C C25 4 0.4612 0.3510 0.5854 1.0
C C26 4 0.4675 0.2629 0.5147 1.0
Br Br27 4 0.3996 0.2667 0.3448 1.0
Br Br28 4 0.4819 0.4645 0.8037 1.0
N N29 4 0.1150 0.4934 0.6793 1.0
N N30 4 0.1578 0.4018 0.7312 1.0
O O31 4 0.0231 0.4104 0.9892 1.0
O O32 4 0.1295 0.3299 0.5431 1.0
O O33 4 0.2666 0.2872 0.9081 1.0
]
|
[0.401,0.457,0.312,0.4,0.85,0.393,0.423,0.536,0.181,0.375,0.484,0.401,0.287,0.504,0.441,0.899,0.933,0.513,0.42,0.581,1.0,0.885,0.728,0.589,0.495,0.485,0.478,0.392,0.388,0.377,0.371,0.365,0.362,0.353,0.338,0.325,0.319,0.319,0.309,0.29]
|
COD
|
2201318
|
C18H19N3O3S
|
data_[H76C72S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7423]
_cell_length_b [11.9050]
_cell_length_c [16.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18S(NO)3]
_chemical_formula_sum '[H76 C72 S4 N12 O12]'
_cell_volume [1711.0061]
_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 0.0622 0.1618 0.8007 1.0
H H1 4 0.0861 0.0593 0.7514 1.0
H H2 4 0.0953 0.1526 0.2686 1.0
H H3 4 0.1347 0.0112 0.0085 1.0
H H4 4 0.1765 0.0242 0.2114 1.0
H H5 4 0.1980 0.6765 0.3350 1.0
H H6 4 0.2052 0.5592 0.0605 1.0
H H7 4 0.2133 0.6067 0.8548 1.0
H H8 4 0.2288 0.1033 0.8725 1.0
H H9 4 0.2716 0.0933 0.7218 1.0
H H10 4 0.3350 0.7074 0.8097 1.0
H H11 4 0.3397 0.6123 0.3613 1.0
H H12 4 0.3573 0.2201 0.6664 1.0
H H13 4 0.3659 0.5577 0.5023 1.0
H H14 4 0.3699 0.5460 0.9021 1.0
H H15 4 0.3824 0.5349 0.0422 1.0
H H16 4 0.4877 0.6590 0.5562 1.0
H H17 4 0.4880 0.7206 0.9361 1.0
H H18 4 0.4949 0.6381 0.0763 1.0
C C19 4 0.0256 0.6509 0.0825 1.0
C C20 4 0.1195 0.7014 0.0661 1.0
C C21 4 0.1198 0.6782 0.5623 1.0
C C22 4 0.1351 0.1258 0.7985 1.0
C C23 4 0.1495 0.1785 0.2485 1.0
C C24 4 0.1780 0.2072 0.7537 1.0
C C25 4 0.1977 0.1020 0.2149 1.0
C C26 4 0.2053 0.6386 0.0549 1.0
C C27 4 0.2541 0.1714 0.7211 1.0
C C28 4 0.2778 0.1401 0.1862 1.0
C C29 4 0.2927 0.6980 0.5273 1.0
C C30 4 0.2931 0.6868 0.0357 1.0
C C31 4 0.3048 0.2462 0.6878 1.0
C C32 4 0.3127 0.6725 0.3868 1.0
C C33 4 0.3280 0.6131 0.9095 1.0
C C34 4 0.3732 0.7166 0.8835 1.0
C C35 4 0.3759 0.6399 0.5000 1.0
C C36 4 0.3852 0.6130 0.0232 1.0
S S37 4 0.3632 0.0425 0.1615 1.0
N N38 4 0.0486 0.1082 0.4052 1.0
N N39 4 0.2086 0.6346 0.5417 1.0
N N40 4 0.2166 0.5173 0.5393 1.0
O O41 4 0.0507 0.6144 0.5753 1.0
O O42 4 0.4361 0.5463 0.7408 1.0
O O43 4 0.4533 0.1034 0.1481 1.0
]
|
[0.267,0.585,0.335,0.518,0.333,0.417,0.236,0.229,0.268,0.202,0.356,0.358,0.197,0.202,0.357,0.345,0.495,0.769,0.237,0.423,1.0,0.353,0.334,0.237,0.197,0.159,0.152,0.151,0.128,0.114,0.109,0.103,0.097,0.093,0.078,0.076,0.073,0.073,0.072,0.07]
|
COD
|
2230497
|
C21H27NO4
|
data_[H108C84N4O16]
loop_
_atom_type_symbol
_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 [11.1067]
_cell_length_b [11.9406]
_cell_length_c [14.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H27C21NO4]
_chemical_formula_sum '[H108 C84 N4 O16]'
_cell_volume [1870.1289]
_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 0.0044 0.9266 0.5952 1.0
H H1 2 0.0172 0.5826 0.2635 1.0
H H2 2 0.0179 0.5680 0.7278 1.0
H H3 2 0.0199 0.6602 0.4371 1.0
H H4 2 0.0216 0.2369 0.1468 1.0
H H5 2 0.0218 0.7839 0.9571 1.0
H H6 2 0.0235 0.0050 0.9748 1.0
H H7 2 0.0294 0.0723 0.8845 1.0
H H8 2 0.0402 0.0858 0.4388 1.0
H H9 2 0.0499 0.5168 0.8855 1.0
H H10 2 0.0649 0.3465 0.2813 1.0
H H11 2 0.0834 0.4041 0.5539 1.0
H H12 2 0.1009 0.6218 0.5999 1.0
H H13 2 0.1194 0.7167 0.1318 1.0
H H14 2 0.1276 0.8776 0.4225 1.0
H H15 2 0.1412 0.9943 0.9363 1.0
H H16 2 0.1477 0.3516 0.9417 1.0
H H17 2 0.1534 0.7560 0.7518 1.0
H H18 2 0.1825 0.0796 0.6979 1.0
H H19 2 0.1840 0.0543 0.5939 1.0
H H20 2 0.1873 0.7537 0.2958 1.0
H H21 2 0.1884 0.2849 0.6840 1.0
H H22 2 0.1902 0.6930 0.9100 1.0
H H23 2 0.2035 0.8458 0.5676 1.0
H H24 2 0.2090 0.8107 0.1140 1.0
H H25 2 0.2136 0.0625 0.2298 1.0
H H26 2 0.2191 0.2365 0.8413 1.0
H H27 2 0.2242 0.8157 0.9468 1.0
H H28 2 0.2250 0.0102 0.3860 1.0
H H29 2 0.2390 0.9766 0.1566 1.0
H H30 2 0.2879 0.5987 0.1984 1.0
H H31 2 0.3058 0.6409 0.1017 1.0
H H32 2 0.3074 0.0371 0.8523 1.0
H H33 2 0.3326 0.9398 0.6816 1.0
H H34 2 0.3464 0.3410 0.3052 1.0
H H35 2 0.3475 0.9336 0.9197 1.0
H H36 2 0.3503 0.0193 0.2407 1.0
H H37 2 0.3509 0.5273 0.8453 1.0
H H38 2 0.3611 0.5930 0.7007 1.0
H H39 2 0.3615 0.3018 0.1689 1.0
H H40 2 0.3757 0.4229 0.4547 1.0
H H41 2 0.3763 0.2344 0.0242 1.0
H H42 2 0.4030 0.6650 0.3456 1.0
H H43 2 0.4053 0.9795 0.5015 1.0
H H44 2 0.4195 0.8618 0.1491 1.0
H H45 2 0.4221 0.9635 0.8469 1.0
H H46 2 0.4225 0.7749 0.4749 1.0
H H47 2 0.4402 0.3543 0.6487 1.0
H H48 2 0.4421 0.9931 0.4071 1.0
H H49 2 0.4433 0.3309 0.7926 1.0
H H50 2 0.4734 0.6966 0.6113 1.0
H H51 2 0.4757 0.4028 0.3412 1.0
H H52 2 0.4828 0.5979 0.9843 1.0
H H53 2 0.4951 0.7718 0.1102 1.0
C C54 2 0.0089 0.4075 0.1427 1.0
C C55 2 0.0203 0.0029 0.6203 1.0
C C56 2 0.0314 0.7921 0.8939 1.0
C C57 2 0.0443 0.5693 0.5587 1.0
C C58 2 0.0515 0.5849 0.4572 1.0
C C59 2 0.0517 0.0033 0.9187 1.0
C C60 2 0.0517 0.5191 0.3049 1.0
C C61 2 0.0581 0.5010 0.7500 1.0
C C62 2 0.0604 0.4175 0.2470 1.0
C C63 2 0.0775 0.4699 0.8449 1.0
C C64 2 0.0992 0.4316 0.6894 1.0
C C65 2 0.1361 0.3719 0.8788 1.0
C C66 2 0.1600 0.3320 0.7240 1.0
C C67 2 0.1626 0.0233 0.6484 1.0
C C68 2 0.1696 0.7713 0.8966 1.0
C C69 2 0.1782 0.3030 0.8184 1.0
C C70 2 0.1838 0.5786 0.4483 1.0
C C71 2 0.1901 0.8026 0.8027 1.0
C C72 2 0.2007 0.7517 0.1572 1.0
C C73 2 0.2085 0.8012 0.2525 1.0
C C74 2 0.2416 0.9040 0.2825 1.0
C C75 2 0.2476 0.9204 0.6835 1.0
C C76 2 0.2544 0.8887 0.7845 1.0
C C77 2 0.2622 0.9360 0.3849 1.0
C C78 2 0.2631 0.9992 0.2219 1.0
C C79 2 0.3047 0.6641 0.1647 1.0
C C80 2 0.3140 0.2666 0.4665 1.0
C C81 2 0.3407 0.9624 0.8575 1.0
C C82 2 0.4007 0.9438 0.4413 1.0
C C83 2 0.4088 0.5826 0.8427 1.0
C C84 2 0.4094 0.3478 0.4504 1.0
C C85 2 0.4153 0.6218 0.7559 1.0
C C86 2 0.4198 0.2465 0.1671 1.0
C C87 2 0.4276 0.3389 0.3521 1.0
C C88 2 0.4291 0.2054 0.0799 1.0
C C89 2 0.4298 0.7127 0.2166 1.0
C C90 2 0.4602 0.2914 0.6127 1.0
C C91 2 0.4641 0.7050 0.3209 1.0
C C92 2 0.4765 0.8342 0.4622 1.0
C C93 2 0.4797 0.8023 0.1663 1.0
C C94 2 0.4871 0.6244 0.9258 1.0
C C95 2 0.4981 0.2039 0.2504 1.0
N N96 2 0.0773 0.4561 0.5929 1.0
N N97 2 0.4918 0.2371 0.3401 1.0
O O98 2 0.1424 0.4236 0.1859 1.0
O O99 2 0.1813 0.5430 0.3610 1.0
O O100 2 0.2020 0.8611 0.4340 1.0
O O101 2 0.2067 0.8277 0.6221 1.0
O O102 2 0.2194 0.2324 0.4114 1.0
O O103 2 0.2814 0.5985 0.5068 1.0
O O104 2 0.3452 0.2358 0.5587 1.0
O O105 2 0.4732 0.1356 0.7325 1.0
]
|
[0.189,0.291,0.287,0.258,0.311,0.267,0.325,0.219,0.21,0.278,0.269,0.5,0.367,0.21,0.346,0.288,0.29,0.483,0.447,0.192,1.0,0.791,0.658,0.569,0.552,0.419,0.417,0.386,0.378,0.377,0.36,0.308,0.289,0.289,0.283,0.25,0.247,0.239,0.223,0.222]
|
COD
|
2237874
|
C13H19N3S
|
data_[H76C52S4N12]
loop_
_atom_type_symbol
_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 [10.4394]
_cell_length_b [13.0910]
_cell_length_c [10.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C13SN3]
_chemical_formula_sum '[H76 C52 S4 N12]'
_cell_volume [1313.6003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0132 0.5307 0.1972 1.0
H H1 4 0.0524 0.5932 0.0980 1.0
H H2 4 0.1032 0.0438 0.4602 1.0
H H3 4 0.1049 0.1674 0.2850 1.0
H H4 4 0.1192 0.5927 0.5040 1.0
H H5 4 0.1822 0.5275 0.7420 1.0
H H6 4 0.1841 0.7118 0.7028 1.0
H H7 4 0.2290 0.5758 0.4465 1.0
H H8 4 0.2502 0.7460 0.5294 1.0
H H9 4 0.3292 0.0321 0.3308 1.0
H H10 4 0.3313 0.7262 0.2671 1.0
H H11 4 0.3570 0.6373 0.9150 1.0
H H12 4 0.3657 0.0953 0.7436 1.0
H H13 4 0.4297 0.1810 0.5938 1.0
H H14 4 0.4308 0.0627 0.5708 1.0
H H15 4 0.4619 0.6686 0.5459 1.0
H H16 4 0.4654 0.0188 0.0896 1.0
H H17 4 0.4942 0.2467 0.8317 1.0
H H18 4 0.4946 0.5575 0.2609 1.0
C C19 4 0.0243 0.0763 0.3810 1.0
C C20 4 0.1245 0.2457 0.4397 1.0
C C21 4 0.2213 0.1002 0.0713 1.0
C C22 4 0.2220 0.5885 0.5300 1.0
C C23 4 0.2841 0.5230 0.7646 1.0
C C24 4 0.2864 0.7088 0.7263 1.0
C C25 4 0.2933 0.5001 0.6325 1.0
C C26 4 0.2979 0.6902 0.5956 1.0
C C27 4 0.3622 0.6239 0.8298 1.0
C C28 4 0.4566 0.6824 0.6301 1.0
C C29 4 0.4568 0.0035 0.1717 1.0
C C30 4 0.4688 0.0987 0.7669 1.0
C C31 4 0.4791 0.1176 0.6365 1.0
S S32 4 0.2003 0.1444 0.9127 1.0
N N33 4 0.0770 0.1679 0.3481 1.0
N N34 4 0.1163 0.2465 0.5552 1.0
N N35 4 0.1722 0.1635 0.1287 1.0
]
|
[0.242,0.236,0.203,0.13,0.214,0.397,0.195,0.317,0.506,0.185,0.303,0.373,0.332,0.748,0.218,0.358,0.363,0.326,0.459,0.182,1.0,0.77,0.638,0.6,0.542,0.36,0.354,0.343,0.338,0.326,0.291,0.28,0.252,0.25,0.242,0.229,0.214,0.206,0.204,0.202]
|
COD
|
2207074
|
C44H40Cu2F6N8O10S2
|
data_[Cu2H40C44S2N8O10F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8432]
_cell_length_b [11.0190]
_cell_length_c [11.4895]
_cell_angle_alpha [87.3890]
_cell_angle_beta [75.5770]
_cell_angle_gamma [65.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH20C22SN4O5F3]
_chemical_formula_sum '[Cu2 H40 C44 S2 N8 O10 F6]'
_cell_volume [1207.5968]
_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 0.1237 0.3366 0.8101 1.0
H H1 2 0.0763 0.9550 0.6382 1.0
H H2 2 0.0987 0.0097 0.0676 1.0
H H3 2 0.1148 0.5766 0.4157 1.0
H H4 2 0.1192 0.5414 0.2835 1.0
H H5 2 0.1247 0.8459 0.3973 1.0
H H6 2 0.1996 0.1593 0.0281 1.0
H H7 2 0.2081 0.0401 0.7333 1.0
H H8 2 0.2132 0.7987 0.9662 1.0
H H9 2 0.2978 0.6316 0.1258 1.0
H H10 2 0.3040 0.2914 0.5467 1.0
H H11 2 0.3276 0.5172 0.8021 1.0
H H12 2 0.3376 0.4943 0.4480 1.0
H H13 2 0.3554 0.9019 0.3388 1.0
H H14 2 0.3808 0.2188 0.9313 1.0
H H15 2 0.4249 0.5619 0.6131 1.0
H H16 2 0.4279 0.7410 0.8299 1.0
H H17 2 0.4371 0.8189 0.5204 1.0
H H18 2 0.4664 0.4196 0.9320 1.0
H H19 2 0.4704 0.8989 0.1127 1.0
H H20 2 0.4750 0.1083 0.2087 1.0
C C21 2 0.0545 0.0439 0.6569 1.0
C C22 2 0.0562 0.8459 0.3621 1.0
C C23 2 0.0707 0.4946 0.0058 1.0
C C24 2 0.1211 0.2601 0.3153 1.0
C C25 2 0.1270 0.0929 0.7097 1.0
C C26 2 0.1380 0.5980 0.3325 1.0
C C27 2 0.1847 0.9860 0.0117 1.0
C C28 2 0.2449 0.0751 0.9879 1.0
C C29 2 0.2534 0.8596 0.9513 1.0
C C30 2 0.2918 0.5686 0.2938 1.0
C C31 2 0.3528 0.5934 0.1795 1.0
C C32 2 0.3637 0.2512 0.5964 1.0
C C33 2 0.3715 0.0409 0.9054 1.0
C C34 2 0.3765 0.5112 0.3706 1.0
C C35 2 0.3811 0.8255 0.8696 1.0
C C36 2 0.4231 0.4958 0.7780 1.0
C C37 2 0.4354 0.1401 0.8762 1.0
C C38 2 0.4389 0.9153 0.8470 1.0
C C39 2 0.4481 0.8550 0.3418 1.0
C C40 2 0.4811 0.5219 0.6656 1.0
C C41 2 0.4921 0.8102 0.4422 1.0
C C42 2 0.4941 0.5621 0.1445 1.0
S S43 2 0.0552 0.6562 0.7062 1.0
N N44 2 0.0489 0.7376 0.3212 1.0
N N45 2 0.0654 0.2261 0.7227 1.0
N N46 2 0.3220 0.2448 0.7149 1.0
N N47 2 0.4403 0.1794 0.7520 1.0
O O48 2 0.0367 0.6942 0.8291 1.0
O O49 2 0.0684 0.5667 0.0879 1.0
O O50 2 0.0891 0.5163 0.6832 1.0
O O51 2 0.1343 0.7085 0.6167 1.0
O O52 2 0.1766 0.4141 0.9321 1.0
F F53 2 0.1277 0.2934 0.4224 1.0
F F54 2 0.1663 0.1283 0.3042 1.0
F F55 2 0.2114 0.2921 0.2332 1.0
]
|
[0.257,0.27,0.177,0.22,0.263,0.493,0.227,0.109,0.321,0.256,0.187,0.346,0.301,0.389,0.332,0.307,0.513,0.573,0.221,0.191,1.0,0.966,0.815,0.558,0.513,0.505,0.5,0.495,0.492,0.454,0.438,0.438,0.407,0.381,0.344,0.329,0.319,0.313,0.313,0.31]
|
COD
|
2206472
|
C19H16CoN2O8S
|
data_[Co4H64C76S4N8O32]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3102]
_cell_length_b [7.6342]
_cell_length_c [18.5783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH16C19S(NO4)2]
_chemical_formula_sum '[Co4 H64 C76 S4 N8 O32]'
_cell_volume [1934.2202]
_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 0.2789 0.0794 0.2024 1.0
H H1 4 0.0223 0.5965 0.7693 1.0
H H2 4 0.0304 0.7190 0.6081 1.0
H H3 4 0.1024 0.5817 0.8958 1.0
H H4 4 0.1044 0.6546 0.0304 1.0
H H5 4 0.1160 0.0469 0.8752 1.0
H H6 4 0.1313 0.2254 0.7726 1.0
H H7 4 0.2200 0.6690 0.7612 1.0
H H8 4 0.2240 0.7480 0.1970 1.0
H H9 4 0.2659 0.5811 0.4295 1.0
H H10 4 0.2874 0.5505 0.0042 1.0
H H11 4 0.3355 0.5703 0.5596 1.0
H H12 4 0.4140 0.6515 0.7050 1.0
H H13 4 0.4190 0.2380 0.8645 1.0
H H14 4 0.4600 0.0030 0.2340 1.0
H H15 4 0.4622 0.6447 0.4585 1.0
H H16 4 0.4958 0.2481 0.6428 1.0
C C17 4 0.0012 0.2183 0.9437 1.0
C C18 4 0.0023 0.2060 0.5699 1.0
C C19 4 0.0063 0.1427 0.6961 1.0
C C20 4 0.0411 0.6346 0.8786 1.0
C C21 4 0.0433 0.7067 0.0102 1.0
C C22 4 0.0948 0.2175 0.0996 1.0
C C23 4 0.0959 0.1370 0.9713 1.0
C C24 4 0.0990 0.2217 0.7210 1.0
C C25 4 0.1427 0.1377 0.0505 1.0
C C26 4 0.1444 0.0518 0.9272 1.0
C C27 4 0.2333 0.5250 0.4594 1.0
C C28 4 0.2747 0.5182 0.5378 1.0
C C29 4 0.3070 0.0305 0.3710 1.0
C C30 4 0.3366 0.0331 0.5110 1.0
C C31 4 0.3606 0.0970 0.4488 1.0
C C32 4 0.3853 0.0926 0.5831 1.0
C C33 4 0.4350 0.2231 0.4601 1.0
C C34 4 0.4615 0.2118 0.5942 1.0
C C35 4 0.4864 0.2241 0.0337 1.0
S S36 4 0.3508 0.0207 0.6619 1.0
N N37 4 0.1422 0.2095 0.1747 1.0
N N38 4 0.2302 0.0600 0.0823 1.0
O O39 4 0.2052 0.6601 0.7135 1.0
O O40 4 0.2545 0.5571 0.1336 1.0
O O41 4 0.2561 0.6036 0.8638 1.0
O O42 4 0.3189 0.1193 0.3167 1.0
O O43 4 0.3550 0.1756 0.7079 1.0
O O44 4 0.4068 0.5418 0.7064 1.0
O O45 4 0.4250 0.6049 0.2033 1.0
O O46 4 0.4614 0.2015 0.9039 1.0
]
|
[0.297,0.406,0.311,0.333,0.17,0.258,0.361,0.282,0.423,0.258,0.699,0.165,0.392,0.453,0.501,0.428,0.407,0.501,0.729,0.148,1.0,0.957,0.751,0.701,0.642,0.57,0.549,0.506,0.488,0.472,0.459,0.434,0.401,0.356,0.342,0.331,0.324,0.318,0.317,0.303]
|
COD
|
2200672
|
C28H44N8O13S
|
data_[H176C112S4N32O52]
loop_
_atom_type_symbol
_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 [7.2290]
_cell_length_b [23.2420]
_cell_length_c [20.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H44C28SN8O13]
_chemical_formula_sum '[H176 C112 S4 N32 O52]'
_cell_volume [3384.6009]
_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 0.0110 0.5195 0.9413 1.0
H H1 4 0.0210 0.2149 0.5999 1.0
H H2 4 0.0250 0.6062 0.1400 1.0
H H3 4 0.0300 0.6580 0.2830 1.0
H H4 4 0.0520 0.5781 0.6095 1.0
H H5 4 0.0870 0.1808 0.7638 1.0
H H6 4 0.0960 0.6425 0.0831 1.0
H H7 4 0.1010 0.6687 0.1553 1.0
H H8 4 0.1080 0.1545 0.6097 1.0
H H9 4 0.1140 0.5486 0.3489 1.0
H H10 4 0.1150 0.5476 0.8863 1.0
H H11 4 0.1420 0.0855 0.1172 1.0
H H12 4 0.1430 0.1885 0.2604 1.0
H H13 4 0.1470 0.2056 0.0538 1.0
H H14 4 0.1700 0.6705 0.6803 1.0
H H15 4 0.2070 0.0376 0.2864 1.0
H H16 4 0.2190 0.2224 0.7271 1.0
H H17 4 0.2240 0.7219 0.6305 1.0
H H18 4 0.2250 0.1479 0.8736 1.0
H H19 4 0.2300 0.1004 0.2760 1.0
H H20 4 0.2360 0.0822 0.9593 1.0
H H21 4 0.2420 0.2074 0.6132 1.0
H H22 4 0.2420 0.7311 0.5165 1.0
H H23 4 0.2520 0.5617 0.6128 1.0
H H24 4 0.2740 0.5052 0.1610 1.0
H H25 4 0.3120 0.1066 0.0302 1.0
H H26 4 0.3170 0.1754 0.7777 1.0
H H27 4 0.3360 0.1099 0.4888 1.0
H H28 4 0.3460 0.6703 0.5320 1.0
H H29 4 0.3490 0.6424 0.7752 1.0
H H30 4 0.3610 0.5458 0.7313 1.0
H H31 4 0.3730 0.6044 0.2783 1.0
H H32 4 0.3770 0.5741 0.8601 1.0
H H33 4 0.3830 0.6874 0.6714 1.0
H H34 4 0.3910 0.0816 0.3902 1.0
H H35 4 0.4050 0.5085 0.3676 1.0
H H36 4 0.4100 0.6950 0.9662 1.0
H H37 4 0.4240 0.0966 0.6095 1.0
H H38 4 0.4490 0.5400 0.1774 1.0
H H39 4 0.4580 0.6595 0.2538 1.0
H H40 4 0.4650 0.7244 0.5269 1.0
H H41 4 0.4670 0.0548 0.7783 1.0
H H42 4 0.4740 0.1388 0.1740 1.0
H H43 4 0.4980 0.0024 0.0649 1.0
C C44 4 0.0336 0.6431 0.1227 1.0
C C45 4 0.0351 0.0767 0.0854 1.0
C C46 4 0.0373 0.0838 0.0197 1.0
C C47 4 0.1226 0.1912 0.5915 1.0
C C48 4 0.1318 0.5674 0.5227 1.0
C C49 4 0.1480 0.2307 0.4849 1.0
C C50 4 0.1592 0.2132 0.0090 1.0
C C51 4 0.1632 0.2197 0.4184 1.0
C C52 4 0.1871 0.1681 0.9669 1.0
C C53 4 0.1928 0.2347 0.8771 1.0
C C54 4 0.2058 0.1788 0.9012 1.0
C C55 4 0.2066 0.2022 0.7660 1.0
C C56 4 0.2069 0.1069 0.9932 1.0
C C57 4 0.2527 0.5502 0.9759 1.0
C C58 4 0.2649 0.7025 0.6718 1.0
C C59 4 0.2703 0.5406 0.4327 1.0
C C60 4 0.3089 0.7292 0.7858 1.0
C C61 4 0.3110 0.7267 0.3322 1.0
C C62 4 0.3452 0.6731 0.8064 1.0
C C63 4 0.3462 0.7395 0.3995 1.0
C C64 4 0.3478 0.7063 0.5096 1.0
C C65 4 0.3723 0.5454 0.0873 1.0
C C66 4 0.3827 0.7038 0.9203 1.0
C C67 4 0.3839 0.6605 0.8737 1.0
C C68 4 0.4162 0.5804 0.9617 1.0
C C69 4 0.4201 0.6403 0.2909 1.0
C C70 4 0.4430 0.5990 0.8931 1.0
C C71 4 0.4510 0.0909 0.4860 1.0
S S72 4 0.0655 0.0375 0.7534 1.0
N N73 4 0.1117 0.5378 0.9286 1.0
N N74 4 0.1165 0.5557 0.3906 1.0
N N75 4 0.1480 0.5722 0.5882 1.0
N N76 4 0.2356 0.5326 0.0379 1.0
N N77 4 0.2813 0.5466 0.4983 1.0
N N78 4 0.3605 0.5303 0.1490 1.0
N N79 4 0.4164 0.5190 0.4081 1.0
N N80 4 0.4728 0.0749 0.4235 1.0
O O81 4 0.0962 0.0686 0.8157 1.0
O O82 4 0.1140 0.5239 0.2653 1.0
O O83 4 0.1171 0.1597 0.2223 1.0
O O84 4 0.1216 0.1830 0.5220 1.0
O O85 4 0.1317 0.5409 0.7775 1.0
O O86 4 0.1547 0.1642 0.3939 1.0
O O87 4 0.1836 0.0609 0.7070 1.0
O O88 4 0.2086 0.2487 0.8127 1.0
O O89 4 0.2677 0.7460 0.7211 1.0
O O90 4 0.2678 0.6708 0.3120 1.0
O O91 4 0.2813 0.0693 0.2949 1.0
O O92 4 0.3413 0.6937 0.4411 1.0
O O93 4 0.4429 0.5476 0.7029 1.0
]
|
[0.288,0.396,0.162,0.276,0.266,0.204,0.37,0.199,0.308,0.43,0.277,0.196,0.292,0.5,0.169,0.358,0.322,0.64,0.316,0.299,1.0,0.663,0.471,0.416,0.405,0.34,0.311,0.297,0.296,0.266,0.26,0.257,0.228,0.227,0.226,0.224,0.201,0.199,0.194,0.188]
|
COD
|
2228193
|
C18H14CuN5S3
|
data_[Cu4H56C72S12N20]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.2687]
_cell_length_b [6.5825]
_cell_length_c [20.3495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH14C18S3N5]
_chemical_formula_sum '[Cu4 H56 C72 S12 N20]'
_cell_volume [1869.1173]
_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 0.2478 0.2122 0.1661 1.0
H H1 4 0.0117 0.7456 0.4909 1.0
H H2 4 0.0177 0.6446 0.1879 1.0
H H3 4 0.0673 0.2342 0.4492 1.0
H H4 4 0.1478 0.0116 0.7965 1.0
H H5 4 0.1659 0.7491 0.0048 1.0
H H6 4 0.2074 0.7221 0.8711 1.0
H H7 4 0.2408 0.0464 0.7984 1.0
H H8 4 0.2608 0.5369 0.8107 1.0
H H9 4 0.2980 0.6288 0.4145 1.0
H H10 4 0.3290 0.7005 0.0856 1.0
H H11 4 0.3551 0.5735 0.9011 1.0
H H12 4 0.4325 0.1956 0.1360 1.0
H H13 4 0.4844 0.6911 0.2240 1.0
H H14 4 0.4848 0.7261 0.9192 1.0
C C15 4 0.0001 0.7160 0.0826 1.0
C C16 4 0.0469 0.7351 0.0479 1.0
C C17 4 0.0514 0.6696 0.1650 1.0
C C18 4 0.0702 0.1764 0.1670 1.0
C C19 4 0.1481 0.7264 0.0965 1.0
C C20 4 0.1964 0.5581 0.2934 1.0
C C21 4 0.1982 0.7048 0.1818 1.0
C C22 4 0.1995 0.7320 0.0618 1.0
C C23 4 0.2508 0.2479 0.5187 1.0
C C24 4 0.2521 0.7052 0.3639 1.0
C C25 4 0.2960 0.7130 0.1097 1.0
C C26 4 0.3002 0.7227 0.2317 1.0
C C27 4 0.3062 0.6418 0.8491 1.0
C C28 4 0.3485 0.7115 0.1957 1.0
C C29 4 0.4264 0.2492 0.3444 1.0
C C30 4 0.4502 0.7466 0.8622 1.0
C C31 4 0.4505 0.7038 0.2473 1.0
C C32 4 0.5000 0.2145 0.1704 1.0
S S33 4 0.0237 0.6705 0.3320 1.0
S S34 4 0.2539 0.2036 0.4417 1.0
S S35 4 0.4809 0.7379 0.5602 1.0
N N36 4 0.1354 0.1826 0.1644 1.0
N N37 4 0.1473 0.6594 0.2124 1.0
N N38 4 0.2489 0.2233 0.0741 1.0
N N39 4 0.3546 0.7372 0.8153 1.0
N N40 4 0.3610 0.2386 0.2766 1.0
]
|
[0.119,0.673,0.265,0.624,0.489,0.701,0.505,0.24,0.512,0.212,0.192,0.119,0.301,0.673,0.149,0.857,0.836,0.288,0.324,0.542,1.0,0.289,0.256,0.256,0.145,0.136,0.126,0.122,0.109,0.086,0.086,0.075,0.074,0.074,0.074,0.066,0.066,0.064,0.062,0.061]
|
COD
|
2108861
|
C10H12K2N10O4
|
data_[K16H96C80N80O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [36.5910]
_cell_length_b [3.8847]
_cell_length_c [28.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KH6C5N5O2]
_chemical_formula_sum '[K16 H96 C80 N80 O32]'
_cell_volume [3144.3682]
_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
[
K K0 8 0.0588 0.2759 0.0713 1.0
K K1 8 0.1789 0.8956 0.4218 1.0
H H2 8 0.0026 0.2860 0.6786 1.0
H H3 8 0.0067 0.0390 0.8959 1.0
H H4 8 0.0351 0.2720 0.8177 1.0
H H5 8 0.0376 0.2160 0.2550 1.0
H H6 8 0.0789 0.2270 0.3185 1.0
H H7 8 0.1530 0.2330 0.1075 1.0
H H8 8 0.1544 0.1550 0.6135 1.0
H H9 8 0.1690 0.0860 0.7068 1.0
H H10 8 0.2006 0.3980 0.0722 1.0
H H11 8 0.2312 0.1850 0.5360 1.0
H H12 8 0.2362 0.4500 0.4129 1.0
H H13 8 0.2430 0.1360 0.8049 1.0
C C14 8 0.0520 0.0201 0.8844 1.0
C C15 8 0.0568 0.2021 0.4680 1.0
C C16 8 0.0868 0.6852 0.1924 1.0
C C17 8 0.0901 0.4470 0.2700 1.0
C C18 8 0.1023 0.3137 0.4916 1.0
C C19 8 0.1188 0.2494 0.4602 1.0
C C20 8 0.1364 0.2887 0.7369 1.0
C C21 8 0.1587 0.3935 0.7954 1.0
C C22 8 0.1718 0.4925 0.0415 1.0
C C23 8 0.2121 0.1999 0.7938 1.0
N N24 8 0.0231 0.1802 0.8303 1.0
N N25 8 0.0334 0.0386 0.4128 1.0
N N26 8 0.0627 0.3257 0.2839 1.0
N N27 8 0.0649 0.4591 0.7117 1.0
N N28 8 0.0944 0.0816 0.4061 1.0
N N29 8 0.1363 0.4707 0.3149 1.0
N N30 8 0.1375 0.4791 0.5453 1.0
N N31 8 0.1634 0.3758 0.4919 1.0
N N32 8 0.1718 0.1640 0.7372 1.0
N N33 8 0.2067 0.3365 0.8312 1.0
O O34 8 0.0370 0.2318 0.4905 1.0
O O35 8 0.0630 0.2131 0.6380 1.0
O O36 8 0.1568 0.0500 0.1316 1.0
O O37 8 0.2430 0.4042 0.4455 1.0
]
|
[0.812,0.279,0.3,0.264,0.845,0.359,0.939,0.913,0.573,0.619,0.524,0.893,0.677,0.268,0.39,0.619,0.998,0.573,0.668,0.648,1.0,0.989,0.642,0.444,0.322,0.205,0.201,0.183,0.169,0.169,0.156,0.138,0.136,0.133,0.131,0.129,0.126,0.113,0.097,0.094]
|
COD
|
2300561
|
C28H18N2
|
data_[H72C112N8]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [13.5559]
_cell_length_b [12.2134]
_cell_length_c [12.6643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C14N]
_chemical_formula_sum '[H72 C112 N8]'
_cell_volume [1836.7958]
_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 0.0023 0.1335 0.1412 1.0
H H1 8 0.0183 0.2178 0.5783 1.0
H H2 8 0.0189 0.4654 0.8695 1.0
H H3 8 0.0859 0.0386 0.9485 1.0
H H4 8 0.0870 0.3109 0.2243 1.0
H H5 8 0.1075 0.0813 0.7153 1.0
H H6 8 0.1105 0.3264 0.8294 1.0
H H7 8 0.1905 0.1745 0.0803 1.0
H H8 8 0.1938 0.4368 0.1894 1.0
C C9 8 0.0330 0.1333 0.3097 1.0
C C10 8 0.0982 0.2136 0.6182 1.0
C C11 8 0.0988 0.4654 0.9072 1.0
C C12 8 0.1506 0.1323 0.6980 1.0
C C13 8 0.1529 0.3836 0.8831 1.0
C C14 8 0.1579 0.1331 0.3706 1.0
C C15 8 0.1607 0.4484 0.4885 1.0
C C16 8 0.1608 0.2933 0.5927 1.0
C C17 8 0.1657 0.0369 0.9843 1.0
C C18 8 0.1666 0.3034 0.2642 1.0
C C19 8 0.2182 0.2136 0.3454 1.0
C C20 8 0.2187 0.0504 0.4554 1.0
C C21 8 0.2273 0.1173 0.0622 1.0
C C22 8 0.2296 0.3778 0.2433 1.0
N N23 8 0.1024 0.3717 0.5118 1.0
]
|
[0.424,0.232,0.287,0.372,0.313,0.49,0.238,0.712,0.908,0.471,0.471,0.692,0.581,0.184,0.923,0.886,0.648,0.85,0.971,0.739,1.0,0.382,0.376,0.298,0.219,0.214,0.212,0.206,0.133,0.13,0.117,0.103,0.097,0.088,0.088,0.082,0.08,0.077,0.073,0.073]
|
COD
|
2235298
|
C6H5ClN2
|
data_[H10C12N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6166]
_cell_length_b [7.6552]
_cell_length_c [8.3495]
_cell_angle_alpha [63.9570]
_cell_angle_beta [69.8300]
_cell_angle_gamma [74.3670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C6N2Cl]
_chemical_formula_sum '[H10 C12 N4 Cl2]'
_cell_volume [353.1571]
_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 0.1217 0.9106 0.7854 1.0
H H1 2 0.1565 0.4042 0.2349 1.0
H H2 2 0.2908 0.8623 0.0122 1.0
H H3 2 0.3103 0.3648 0.4667 1.0
H H4 2 0.3576 0.2900 0.0094 1.0
C C5 2 0.2672 0.8469 0.7802 1.0
C C6 2 0.2844 0.8092 0.4929 1.0
C C7 2 0.3016 0.3411 0.2334 1.0
C C8 2 0.3682 0.8183 0.9144 1.0
C C9 2 0.3882 0.7779 0.6354 1.0
C C10 2 0.3919 0.3182 0.3713 1.0
N N11 2 0.1983 0.8418 0.3722 1.0
N N12 2 0.4202 0.2736 0.0960 1.0
Cl Cl13 2 0.1808 0.3178 0.8263 1.0
]
|
[0.598,0.601,0.322,0.36,0.365,0.314,0.552,0.533,0.564,0.578,0.646,0.49,0.535,0.838,0.304,0.971,0.89,0.766,0.416,0.521,1.0,0.926,0.806,0.647,0.625,0.528,0.481,0.467,0.458,0.422,0.419,0.408,0.392,0.38,0.361,0.356,0.353,0.349,0.349,0.347]
|
COD
|
2018274
|
C17H20N4S
|
data_[H80C68S4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9130]
_cell_length_b [16.5329]
_cell_length_c [9.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C17SN4]
_chemical_formula_sum '[H80 C68 S4 N16]'
_cell_volume [1622.7351]
_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 0.0351 0.2347 0.1747 1.0
H H1 4 0.0395 0.5659 0.0556 1.0
H H2 4 0.0460 0.1383 0.0095 1.0
H H3 4 0.0723 0.0395 0.7225 1.0
H H4 4 0.1397 0.1088 0.2909 1.0
H H5 4 0.1504 0.5955 0.6214 1.0
H H6 4 0.1556 0.6187 0.1344 1.0
H H7 4 0.1617 0.5948 0.9837 1.0
H H8 4 0.1737 0.7181 0.7842 1.0
H H9 4 0.1843 0.0213 0.2552 1.0
H H10 4 0.1857 0.5127 0.3077 1.0
H H11 4 0.2216 0.1235 0.8638 1.0
H H12 4 0.2267 0.1452 0.7116 1.0
H H13 4 0.2609 0.0662 0.3817 1.0
H H14 4 0.3082 0.0356 0.0425 1.0
H H15 4 0.3768 0.5606 0.2030 1.0
H H16 4 0.3838 0.5406 0.0507 1.0
H H17 4 0.4040 0.7123 0.8410 1.0
H H18 4 0.4218 0.0961 0.6040 1.0
H H19 4 0.4661 0.5435 0.8094 1.0
C C20 4 0.0377 0.6593 0.4758 1.0
C C21 4 0.0442 0.7159 0.3764 1.0
C C22 4 0.1354 0.5771 0.0677 1.0
C C23 4 0.1562 0.6337 0.5541 1.0
C C24 4 0.1691 0.0277 0.7369 1.0
C C25 4 0.1694 0.7446 0.3532 1.0
C C26 4 0.2159 0.0729 0.2909 1.0
C C27 4 0.2480 0.1037 0.7799 1.0
C C28 4 0.2842 0.6634 0.5352 1.0
C C29 4 0.2889 0.7191 0.4304 1.0
C C30 4 0.3135 0.1079 0.2052 1.0
C C31 4 0.3453 0.0821 0.0854 1.0
C C32 4 0.3566 0.5197 0.1336 1.0
C C33 4 0.4374 0.0559 0.6752 1.0
C C34 4 0.4410 0.1326 0.0301 1.0
C C35 4 0.4846 0.1952 0.1142 1.0
C C36 4 0.4864 0.1222 0.8970 1.0
S S37 4 0.4057 0.1941 0.2583 1.0
N N38 4 0.2106 0.5039 0.1126 1.0
N N39 4 0.3941 0.6400 0.6331 1.0
N N40 4 0.3943 0.0874 0.7985 1.0
N N41 4 0.4152 0.7482 0.9034 1.0
]
|
[0.306,0.1,0.434,0.323,0.529,0.33,0.177,0.264,0.155,0.192,0.336,0.236,0.273,0.303,0.622,0.61,0.513,0.539,0.524,0.408,1.0,0.617,0.578,0.577,0.453,0.449,0.435,0.42,0.416,0.393,0.387,0.354,0.35,0.265,0.26,0.259,0.252,0.236,0.219,0.218]
|
COD
|
2224125
|
C7H8N2O
|
data_[H32C28N8O4]
loop_
_atom_type_symbol
_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 [14.1010]
_cell_length_b [6.0062]
_cell_length_c [8.1979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7N2O]
_chemical_formula_sum '[H32 C28 N8 O4]'
_cell_volume [677.7847]
_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 0.0089 0.6540 0.1530 1.0
H H1 4 0.0693 0.0111 0.2941 1.0
H H2 4 0.0993 0.5840 0.5039 1.0
H H3 4 0.2190 0.1117 0.4624 1.0
H H4 4 0.2554 0.6042 0.2670 1.0
H H5 4 0.3743 0.2119 0.6487 1.0
H H6 4 0.4111 0.7102 0.3948 1.0
H H7 4 0.4715 0.0513 0.3339 1.0
C C8 4 0.1929 0.2464 0.4875 1.0
C C9 4 0.2202 0.6162 0.6314 1.0
C C10 4 0.2546 0.0945 0.0958 1.0
C C11 4 0.2789 0.7424 0.2431 1.0
C C12 4 0.3497 0.1512 0.1728 1.0
C C13 4 0.3723 0.6944 0.8192 1.0
C C14 4 0.4084 0.0097 0.2837 1.0
N N15 4 0.0476 0.1341 0.3257 1.0
N N16 4 0.1035 0.2109 0.9266 1.0
O O17 4 0.1293 0.6864 0.5581 1.0
]
|
[0.525,0.266,0.218,0.782,0.549,0.247,0.226,0.33,0.366,0.431,0.226,0.432,0.579,0.529,0.601,0.686,0.601,0.704,0.578,0.338,1.0,0.46,0.352,0.263,0.262,0.203,0.179,0.127,0.124,0.111,0.076,0.073,0.062,0.06,0.06,0.056,0.055,0.049,0.047,0.044]
|
COD
|
2018367
|
C14H16N2O6
|
data_[H32C28N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3434]
_cell_length_b [7.9884]
_cell_length_c [12.7593]
_cell_angle_alpha [96.4970]
_cell_angle_beta [92.7830]
_cell_angle_gamma [101.3030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7NO3]
_chemical_formula_sum '[H32 C28 N4 O12]'
_cell_volume [727.3310]
_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 0.0030 0.2841 0.7912 1.0
H H1 2 0.0217 0.1868 0.3169 1.0
H H2 2 0.1179 0.7968 0.8454 1.0
H H3 2 0.1264 0.5341 0.9015 1.0
H H4 2 0.1600 0.0950 0.6343 1.0
H H5 2 0.2272 0.9384 0.0150 1.0
H H6 2 0.2360 0.5380 0.4808 1.0
H H7 2 0.2420 0.2007 0.9541 1.0
H H8 2 0.2580 0.0700 0.4734 1.0
H H9 2 0.2820 0.2540 0.5219 1.0
H H10 2 0.3140 0.0080 0.6358 1.0
H H11 2 0.3486 0.9199 0.1815 1.0
H H12 2 0.3728 0.4497 0.0619 1.0
H H13 2 0.3950 0.2660 0.7252 1.0
H H14 2 0.4450 0.7290 0.6520 1.0
H H15 2 0.4490 0.1745 0.5279 1.0
C C16 2 0.0033 0.6100 0.2309 1.0
C C17 2 0.0180 0.2935 0.2953 1.0
C C18 2 0.0651 0.6963 0.8015 1.0
C C19 2 0.0717 0.5393 0.8350 1.0
C C20 2 0.0881 0.6039 0.3297 1.0
C C21 2 0.0969 0.4438 0.3610 1.0
C C22 2 0.1689 0.7658 0.4011 1.0
C C23 2 0.2823 0.0384 0.0588 1.0
C C24 2 0.2901 0.1956 0.0222 1.0
C C25 2 0.3539 0.0267 0.1581 1.0
C C26 2 0.3686 0.3438 0.0863 1.0
C C27 2 0.4345 0.1765 0.2234 1.0
C C28 2 0.4423 0.3367 0.1880 1.0
C C29 2 0.4735 0.5063 0.7405 1.0
N N30 2 0.2833 0.1096 0.6337 1.0
N N31 2 0.3223 0.1560 0.5302 1.0
O O32 2 0.1169 0.9015 0.3856 1.0
O O33 2 0.1789 0.4287 0.4557 1.0
O O34 2 0.2870 0.7581 0.4750 1.0
O O35 2 0.4121 0.5103 0.6503 1.0
O O36 2 0.4678 0.3611 0.7802 1.0
O O37 2 0.4956 0.8393 0.6791 1.0
]
|
[0.307,0.279,0.188,0.381,0.433,0.319,0.464,0.369,0.289,0.569,0.469,0.634,0.403,0.432,0.845,0.48,0.381,0.533,0.186,0.492,1.0,0.396,0.241,0.18,0.18,0.17,0.164,0.144,0.141,0.11,0.106,0.106,0.101,0.096,0.088,0.083,0.083,0.081,0.08,0.078]
|
COD
|
2208562
|
C28H42N8NiO8S2
|
data_[Ni2H84C56S4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9090]
_cell_length_b [20.1830]
_cell_length_c [12.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH42C28S2(NO)8]
_chemical_formula_sum '[Ni2 H84 C56 S4 N16 O16]'
_cell_volume [1706.8100]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0324 0.2231 0.1765 1.0
H H2 4 0.0701 0.5717 0.7101 1.0
H H3 4 0.0719 0.1517 0.0477 1.0
H H4 4 0.0996 0.0388 0.0779 1.0
H H5 4 0.1258 0.2497 0.2940 1.0
H H6 4 0.1397 0.6039 0.8885 1.0
H H7 4 0.1647 0.2130 0.6912 1.0
H H8 4 0.1717 0.0761 0.1893 1.0
H H9 4 0.1900 0.6332 0.2406 1.0
H H10 4 0.2270 0.1225 0.9865 1.0
H H11 4 0.2288 0.2395 0.5227 1.0
H H12 4 0.2290 0.6018 0.3402 1.0
H H13 4 0.3185 0.1632 0.2680 1.0
H H14 4 0.3591 0.7325 0.8983 1.0
H H15 4 0.3784 0.2218 0.9686 1.0
H H16 4 0.3841 0.0324 0.5764 1.0
H H17 4 0.3989 0.0241 0.2860 1.0
H H18 4 0.4435 0.2272 0.2610 1.0
H H19 4 0.4760 0.1643 0.1290 1.0
H H20 4 0.4809 0.6787 0.9752 1.0
H H21 4 0.4841 0.1891 0.6428 1.0
C C22 4 0.0201 0.5829 0.8587 1.0
C C23 4 0.0223 0.0635 0.7477 1.0
C C24 4 0.1174 0.0709 0.5770 1.0
C C25 4 0.1462 0.2444 0.2213 1.0
C C26 4 0.2026 0.0674 0.1189 1.0
C C27 4 0.2027 0.0313 0.7965 1.0
C C28 4 0.2028 0.1319 0.0582 1.0
C C29 4 0.2945 0.0401 0.6205 1.0
C C30 4 0.3270 0.2025 0.2247 1.0
C C31 4 0.3370 0.6383 0.5726 1.0
C C32 4 0.3424 0.0199 0.7291 1.0
C C33 4 0.3572 0.2388 0.0374 1.0
C C34 4 0.4708 0.0145 0.2334 1.0
C C35 4 0.4855 0.7109 0.9195 1.0
S S36 4 0.2380 0.7023 0.6195 1.0
N N37 4 0.0729 0.0919 0.4647 1.0
N N38 4 0.3533 0.1814 0.1139 1.0
N N39 4 0.3944 0.0331 0.1357 1.0
N N40 4 0.4069 0.5941 0.5378 1.0
O O41 4 0.0896 0.6172 0.0731 1.0
O O42 4 0.1988 0.0840 0.4102 1.0
O O43 4 0.2323 0.0121 0.8963 1.0
O O44 4 0.2410 0.6378 0.3080 1.0
]
|
[0.176,0.158,0.411,0.466,0.549,0.386,0.341,0.258,0.355,0.188,0.161,0.294,0.234,0.568,0.517,0.352,0.52,0.322,0.244,0.31,1.0,0.885,0.841,0.82,0.794,0.743,0.617,0.602,0.555,0.544,0.528,0.498,0.447,0.431,0.418,0.407,0.405,0.404,0.391,0.386]
|
COD
|
2017338
|
C7H8N2O2
|
data_[H64C56N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9267]
_cell_length_b [11.1863]
_cell_length_c [14.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7(NO)2]
_chemical_formula_sum '[H64 C56 N16 O16]'
_cell_volume [1417.3033]
_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 0.0020 0.1340 0.7312 1.0
H H1 4 0.0450 0.7314 0.3006 1.0
H H2 4 0.0793 0.7499 0.6140 1.0
H H3 4 0.1013 0.1091 0.3674 1.0
H H4 4 0.1086 0.7094 0.4631 1.0
H H5 4 0.1324 0.2354 0.7459 1.0
H H6 4 0.1359 0.5316 0.5481 1.0
H H7 4 0.1824 0.5153 0.7105 1.0
H H8 4 0.2560 0.0658 0.7357 1.0
H H9 4 0.3212 0.7238 0.2735 1.0
H H10 4 0.3310 0.5095 0.1727 1.0
H H11 4 0.3829 0.1079 0.2938 1.0
H H12 4 0.4168 0.7446 0.1963 1.0
H H13 4 0.4230 0.7188 0.9274 1.0
H H14 4 0.4430 0.6687 0.7857 1.0
H H15 4 0.4980 0.2220 0.9776 1.0
C C16 4 0.0166 0.7099 0.0608 1.0
C C17 4 0.0325 0.7344 0.9701 1.0
C C18 4 0.0347 0.2069 0.7046 1.0
C C19 4 0.0572 0.1804 0.6087 1.0
C C20 4 0.0904 0.1276 0.4286 1.0
C C21 4 0.1724 0.0956 0.6002 1.0
C C22 4 0.1840 0.0705 0.5075 1.0
C C23 4 0.2170 0.0184 0.0823 1.0
C C24 4 0.2440 0.0280 0.1778 1.0
C C25 4 0.3088 0.0822 0.0348 1.0
C C26 4 0.3635 0.1025 0.2272 1.0
C C27 4 0.4210 0.7489 0.2636 1.0
C C28 4 0.4276 0.1595 0.0825 1.0
C C29 4 0.4532 0.1679 0.1823 1.0
N N30 4 0.2604 0.0440 0.6787 1.0
N N31 4 0.2723 0.0674 0.9343 1.0
N N32 4 0.2887 0.5184 0.9902 1.0
N N33 4 0.4814 0.7249 0.4595 1.0
O O34 4 0.1638 0.0024 0.8951 1.0
O O35 4 0.2862 0.5451 0.9077 1.0
O O36 4 0.3511 0.1209 0.8878 1.0
O O37 4 0.3790 0.5695 0.0577 1.0
]
|
[0.284,0.357,0.289,0.29,0.567,0.304,0.212,0.273,0.312,0.575,0.422,0.427,0.295,0.386,0.176,0.9,0.585,0.422,0.596,0.512,1.0,0.711,0.619,0.606,0.534,0.491,0.421,0.404,0.343,0.324,0.318,0.317,0.273,0.25,0.213,0.211,0.207,0.202,0.192,0.192]
|
COD
|
2230661
|
C15H21NO4S
|
data_[H84C60S4N4O16]
loop_
_atom_type_symbol
_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 [6.0655]
_cell_length_b [10.3999]
_cell_length_c [26.4680]
_cell_angle_alpha [98.9470]
_cell_angle_beta [90.0010]
_cell_angle_gamma [104.8800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C15SNO4]
_chemical_formula_sum '[H84 C60 S4 N4 O16]'
_cell_volume [1592.5977]
_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 0.0056 0.9575 0.0771 1.0
H H1 2 0.0075 0.0924 0.3974 1.0
H H2 2 0.0220 0.9823 0.3141 1.0
H H3 2 0.0413 0.9955 0.7890 1.0
H H4 2 0.0450 0.5148 0.8143 1.0
H H5 2 0.0643 0.2381 0.1033 1.0
H H6 2 0.0643 0.3313 0.4657 1.0
H H7 2 0.0799 0.3634 0.6672 1.0
H H8 2 0.0864 0.9355 0.1676 1.0
H H9 2 0.0921 0.2487 0.5839 1.0
H H10 2 0.1070 0.7951 0.2508 1.0
H H11 2 0.1220 0.9928 0.4198 1.0
H H12 2 0.1515 0.2160 0.1948 1.0
H H13 2 0.1617 0.3611 0.9894 1.0
H H14 2 0.1636 0.4868 0.4673 1.0
H H15 2 0.1690 0.5920 0.2662 1.0
H H16 2 0.1889 0.7247 0.0556 1.0
H H17 2 0.1924 0.1698 0.0598 1.0
H H18 2 0.2011 0.4702 0.3748 1.0
H H19 2 0.2050 0.2693 0.6898 1.0
H H20 2 0.2341 0.9174 0.8491 1.0
H H21 2 0.2351 0.8073 0.3537 1.0
H H22 2 0.2688 0.0225 0.3394 1.0
H H23 2 0.2722 0.7725 0.6185 1.0
H H24 2 0.2756 0.0739 0.8649 1.0
H H25 2 0.2768 0.5108 0.9832 1.0
H H26 2 0.2883 0.5329 0.8829 1.0
H H27 2 0.2898 0.4074 0.4979 1.0
H H28 2 0.2995 0.0831 0.6321 1.0
H H29 2 0.3095 0.1323 0.2562 1.0
H H30 2 0.3417 0.2963 0.6084 1.0
H H31 2 0.3548 0.8648 0.2737 1.0
H H32 2 0.3698 0.3936 0.9541 1.0
H H33 2 0.3867 0.0906 0.1199 1.0
H H34 2 0.4062 0.4302 0.3045 1.0
H H35 2 0.4290 0.2470 0.1360 1.0
H H36 2 0.4345 0.7467 0.1245 1.0
H H37 2 0.4420 0.6660 0.7742 1.0
H H38 2 0.4432 0.0592 0.2154 1.0
H H39 2 0.4450 0.8810 0.4828 1.0
H H40 2 0.4698 0.7231 0.5472 1.0
H H41 2 0.4980 0.9150 0.0222 1.0
C C42 2 0.0037 0.5344 0.1595 1.0
C C43 2 0.0194 0.0001 0.3929 1.0
C C44 2 0.0253 0.0127 0.1779 1.0
C C45 2 0.0635 0.9679 0.9116 1.0
C C46 2 0.0735 0.4061 0.9211 1.0
C C47 2 0.0961 0.2721 0.6634 1.0
C C48 2 0.1160 0.9645 0.3404 1.0
C C49 2 0.1253 0.8193 0.3289 1.0
C C50 2 0.1265 0.1614 0.0929 1.0
C C51 2 0.1403 0.6759 0.0820 1.0
C C52 2 0.1413 0.4766 0.8817 1.0
C C53 2 0.1607 0.9884 0.8612 1.0
C C54 2 0.1912 0.2368 0.6106 1.0
C C55 2 0.2018 0.4027 0.4672 1.0
C C56 2 0.2054 0.0906 0.6032 1.0
C C57 2 0.2181 0.1407 0.1830 1.0
C C58 2 0.2192 0.7931 0.2766 1.0
C C59 2 0.2195 0.6176 0.1620 1.0
C C60 2 0.2352 0.4191 0.9660 1.0
C C61 2 0.2480 0.9766 0.9510 1.0
C C62 2 0.2885 0.6892 0.1232 1.0
C C63 2 0.3087 0.4211 0.3764 1.0
C C64 2 0.3138 0.1616 0.1323 1.0
C C65 2 0.3243 0.0523 0.5558 1.0
C C66 2 0.3401 0.3754 0.4210 1.0
C C67 2 0.3779 0.7221 0.6199 1.0
C C68 2 0.3863 0.1385 0.2241 1.0
C C69 2 0.4129 0.6759 0.6645 1.0
C C70 2 0.4302 0.3970 0.3341 1.0
C C71 2 0.4988 0.6941 0.5774 1.0
S S72 2 0.2530 0.7101 0.7186 1.0
S S73 2 0.4071 0.6308 0.2144 1.0
N N74 2 0.2773 0.6635 0.2663 1.0
N N75 2 0.4188 0.7396 0.7690 1.0
O O76 2 0.0813 0.5889 0.7228 1.0
O O77 2 0.1844 0.8290 0.7144 1.0
O O78 2 0.2587 0.8845 0.9738 1.0
O O79 2 0.2671 0.9364 0.5318 1.0
O O80 2 0.3989 0.0912 0.9594 1.0
O O81 2 0.4029 0.2571 0.7880 1.0
O O82 2 0.4437 0.5009 0.2147 1.0
O O83 2 0.4863 0.1415 0.5432 1.0
]
|
[0.263,0.201,0.249,0.248,0.245,0.221,0.324,0.255,0.313,0.465,0.479,0.451,0.462,0.376,0.438,0.225,0.217,0.477,0.277,0.302,1.0,0.983,0.787,0.526,0.515,0.49,0.317,0.309,0.3,0.299,0.289,0.275,0.266,0.254,0.249,0.205,0.168,0.163,0.156,0.155]
|
COD
|
2015947
|
C32H41Cl2CoN3O17
|
data_[Co4H164C128N12Cl8O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.7451]
_cell_length_b [11.0327]
_cell_length_c [31.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CoH41C32N3Cl2O17]
_chemical_formula_sum '[Co4 H164 C128 N12 Cl8 O68]'
_cell_volume [3701.8224]
_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 0.0110 0.8934 0.5963 1.0
H H1 4 0.0050 0.4510 0.8213 1.0
H H2 4 0.0052 0.0849 0.9596 1.0
H H3 4 0.0121 0.1876 0.8319 1.0
H H4 4 0.0226 0.4376 0.1427 1.0
H H5 4 0.0272 0.0690 0.3657 1.0
H H6 4 0.0288 0.2893 0.7043 1.0
H H7 4 0.0340 0.1469 0.0371 1.0
H H8 4 0.0476 0.8439 0.8875 1.0
H H9 4 0.0589 0.1671 0.5985 1.0
H H10 4 0.0705 0.9976 0.3250 1.0
H H11 4 0.0726 0.0284 0.7619 1.0
H H12 4 0.0758 0.5343 0.9864 1.0
H H13 4 0.0809 0.1587 0.6956 1.0
H H14 4 0.0910 0.4777 0.2754 1.0
H H15 4 0.0960 0.3001 0.0837 1.0
H H16 4 0.1058 0.8513 0.1190 1.0
H H17 4 0.1075 0.7955 0.1903 1.0
H H18 4 0.1100 0.0617 0.9036 1.0
H H19 4 0.1118 0.4970 0.0581 1.0
H H20 4 0.1153 0.7713 0.3653 1.0
H H21 4 0.1170 0.9020 0.6688 1.0
H H22 4 0.1193 0.2749 0.2564 1.0
H H23 4 0.1225 0.6538 0.5417 1.0
H H24 4 0.1369 0.3501 0.3827 1.0
H H25 4 0.1568 0.5746 0.3836 1.0
H H26 4 0.1656 0.5556 0.6940 1.0
H H27 4 0.1762 0.6045 0.6468 1.0
H H28 4 0.1810 0.0920 0.4931 1.0
H H29 4 0.1810 0.4317 0.5889 1.0
H H30 4 0.1815 0.8070 0.7602 1.0
H H31 4 0.1850 0.9270 0.9997 1.0
H H32 4 0.1950 0.9740 0.5530 1.0
H H33 4 0.1991 0.0068 0.8221 1.0
H H34 4 0.2082 0.0712 0.7506 1.0
H H35 4 0.2095 0.7374 0.0685 1.0
H H36 4 0.2131 0.5857 0.4300 1.0
H H37 4 0.2176 0.6196 0.2108 1.0
H H38 4 0.2371 0.1646 0.3787 1.0
H H39 4 0.2408 0.4114 0.7988 1.0
H H40 4 0.2438 0.2124 0.9241 1.0
H H41 4 0.2440 0.0590 0.0940 1.0
C C42 4 0.0163 0.2552 0.9854 1.0
C C43 4 0.0270 0.6641 0.8979 1.0
C C44 4 0.0314 0.2070 0.7152 1.0
C C45 4 0.0335 0.6628 0.5459 1.0
C C46 4 0.0417 0.2264 0.0275 1.0
C C47 4 0.0480 0.9905 0.3546 1.0
C C48 4 0.0571 0.1173 0.8433 1.0
C C49 4 0.0659 0.4560 0.9969 1.0
C C50 4 0.0786 0.3174 0.0552 1.0
C C51 4 0.0893 0.4340 0.0399 1.0
C C52 4 0.0898 0.7705 0.8895 1.0
C C53 4 0.0955 0.1402 0.8897 1.0
C C54 4 0.0984 0.6568 0.7828 1.0
C C55 4 0.1352 0.0895 0.7677 1.0
C C56 4 0.1490 0.7823 0.1275 1.0
C C57 4 0.1496 0.7494 0.1700 1.0
C C58 4 0.1502 0.5362 0.6641 1.0
C C59 4 0.1688 0.0880 0.8147 1.0
C C60 4 0.1692 0.4419 0.2771 1.0
C C61 4 0.1860 0.3218 0.2656 1.0
C C62 4 0.1868 0.8261 0.3636 1.0
C C63 4 0.1955 0.7270 0.7683 1.0
C C64 4 0.2083 0.5523 0.8954 1.0
C C65 4 0.2114 0.7144 0.0972 1.0
C C66 4 0.2130 0.2177 0.8947 1.0
C C67 4 0.2159 0.6437 0.1823 1.0
C C68 4 0.2178 0.7651 0.8841 1.0
C C69 4 0.2219 0.4233 0.6514 1.0
C C70 4 0.2225 0.3449 0.3867 1.0
C C71 4 0.2240 0.3870 0.6093 1.0
C C72 4 0.2291 0.4921 0.7912 1.0
C C73 4 0.2330 0.5704 0.4002 1.0
N N74 4 0.0295 0.3687 0.9700 1.0
N N75 4 0.0842 0.5568 0.9013 1.0
N N76 4 0.1145 0.5394 0.7944 1.0
Cl Cl77 4 0.0555 0.3525 0.4857 1.0
Cl Cl78 4 0.1157 0.1350 0.1681 1.0
O O79 4 0.0067 0.1567 0.1926 1.0
O O80 4 0.0096 0.6983 0.5896 1.0
O O81 4 0.0101 0.4274 0.4514 1.0
O O82 4 0.0209 0.5122 0.6576 1.0
O O83 4 0.0284 0.8640 0.9782 1.0
O O84 4 0.0513 0.9017 0.6602 1.0
O O85 4 0.0590 0.2285 0.4714 1.0
O O86 4 0.0829 0.0791 0.1277 1.0
O O87 4 0.0886 0.2062 0.7567 1.0
O O88 4 0.1507 0.9414 0.3783 1.0
O O89 4 0.1763 0.2487 0.1591 1.0
O O90 4 0.1772 0.3917 0.4980 1.0
O O91 4 0.1791 0.3410 0.8849 1.0
O O92 4 0.1887 0.9342 0.5777 1.0
O O93 4 0.2010 0.0587 0.1908 1.0
O O94 4 0.2307 0.0433 0.5025 1.0
O O95 4 0.2322 0.8272 0.3210 1.0
]
|
[0.331,0.239,0.21,0.21,0.317,0.285,0.194,0.269,0.299,0.269,0.222,0.222,0.449,0.126,0.37,0.552,0.477,0.253,0.317,0.206,1.0,0.984,0.917,0.914,0.869,0.831,0.752,0.745,0.688,0.687,0.614,0.586,0.585,0.548,0.54,0.536,0.513,0.483,0.48,0.477]
|
COD
|
4038991
|
C8H4N8
|
data_[H96C192N192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [16.4145]
_cell_length_b [17.1201]
_cell_length_c [19.7351]
_cell_angle_alpha [76.7290]
_cell_angle_beta [85.8550]
_cell_angle_gamma [89.9650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H(CN)2]
_chemical_formula_sum '[H96 C192 N192]'
_cell_volume [5382.9648]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0090 0.4057 0.9210 1.0
H H1 2 0.0361 0.4875 0.5879 1.0
H H2 2 0.0376 0.3859 0.7378 1.0
H H3 2 0.0414 0.1593 0.0752 1.0
H H4 2 0.0627 0.0237 0.0851 1.0
H H5 2 0.0670 0.0499 0.5982 1.0
H H6 2 0.0730 0.9362 0.4094 1.0
H H7 2 0.0763 0.4300 0.4106 1.0
H H8 2 0.0907 0.7897 0.9301 1.0
H H9 2 0.0922 0.2944 0.9312 1.0
H H10 2 0.0978 0.5081 0.7412 1.0
H H11 2 0.1005 0.7402 0.2508 1.0
H H12 2 0.1232 0.8734 0.2552 1.0
H H13 2 0.1270 0.9265 0.5997 1.0
H H14 2 0.1303 0.9412 0.7497 1.0
H H15 2 0.1563 0.0426 0.4185 1.0
H H16 2 0.1785 0.3070 0.2531 1.0
H H17 2 0.2025 0.9029 0.0731 1.0
H H18 2 0.2031 0.8739 0.9258 1.0
H H19 2 0.2077 0.4779 0.4160 1.0
H H20 2 0.2295 0.6100 0.4235 1.0
H H21 2 0.2321 0.3041 0.9393 1.0
H H22 2 0.2383 0.5176 0.7500 1.0
H H23 2 0.2424 0.0254 0.7471 1.0
H H24 2 0.2565 0.9216 0.2558 1.0
H H25 2 0.2595 0.4127 0.2668 1.0
H H26 2 0.2642 0.7813 0.0709 1.0
H H27 2 0.2659 0.8076 0.5809 1.0
H H28 2 0.2891 0.6730 0.5831 1.0
H H29 2 0.2933 0.4277 0.9368 1.0
H H30 2 0.3005 0.3424 0.0874 1.0
H H31 2 0.3214 0.4073 0.7546 1.0
H H32 2 0.3449 0.2393 0.5870 1.0
H H33 2 0.3672 0.8387 0.2542 1.0
H H34 2 0.3698 0.7397 0.4029 1.0
H H35 2 0.3747 0.9750 0.7496 1.0
H H36 2 0.3967 0.8400 0.7538 1.0
H H37 2 0.4006 0.3994 0.2742 1.0
H H38 2 0.4050 0.7686 0.0774 1.0
H H39 2 0.4117 0.2586 0.0867 1.0
H H40 2 0.4217 0.6238 0.5846 1.0
H H41 2 0.4276 0.1270 0.5970 1.0
H H42 2 0.4322 0.8635 0.3969 1.0
H H43 2 0.4326 0.5590 0.9117 1.0
H H44 2 0.4553 0.6928 0.9124 1.0
H H45 2 0.4625 0.2787 0.2689 1.0
H H46 2 0.4668 0.2920 0.4176 1.0
H H47 2 0.4867 0.8758 0.0854 1.0
C C48 2 0.0038 0.8760 0.9228 1.0
C C49 2 0.0089 0.0439 0.0831 1.0
C C50 2 0.0173 0.5326 0.4147 1.0
C C51 2 0.0205 0.8676 0.5920 1.0
C C52 2 0.0292 0.6121 0.4196 1.0
C C53 2 0.0343 0.0051 0.5954 1.0
C C54 2 0.0349 0.3322 0.5781 1.0
C C55 2 0.0474 0.0934 0.9079 1.0
C C56 2 0.0493 0.9869 0.4094 1.0
C C57 2 0.0519 0.7893 0.5929 1.0
C C58 2 0.0543 0.5586 0.9171 1.0
C C59 2 0.0579 0.0085 0.9138 1.0
C C60 2 0.0638 0.1247 0.4129 1.0
C C61 2 0.0661 0.4109 0.9242 1.0
C C62 2 0.0698 0.9326 0.5963 1.0
C C63 2 0.0829 0.8456 0.9260 1.0
C C64 2 0.0841 0.4841 0.4136 1.0
C C65 2 0.0948 0.3901 0.7414 1.0
C C66 2 0.0993 0.0498 0.4143 1.0
C C67 2 0.1020 0.4857 0.9228 1.0
C C68 2 0.1094 0.6409 0.4227 1.0
C C69 2 0.1116 0.1943 0.4169 1.0
C C70 2 0.1132 0.2459 0.7418 1.0
C C71 2 0.1160 0.3453 0.9302 1.0
C C72 2 0.1193 0.7240 0.4269 1.0
C C73 2 0.1305 0.4619 0.7433 1.0
C C74 2 0.1324 0.7809 0.7567 1.0
C C75 2 0.1373 0.9771 0.9170 1.0
C C76 2 0.1448 0.3225 0.7448 1.0
C C77 2 0.1496 0.8951 0.9233 1.0
C C78 2 0.1545 0.7598 0.2513 1.0
C C79 2 0.1626 0.5125 0.4168 1.0
C C80 2 0.1680 0.8385 0.2538 1.0
C C81 2 0.1757 0.5907 0.4214 1.0
C C82 2 0.1840 0.9204 0.7509 1.0
C C83 2 0.1871 0.4914 0.9275 1.0
C C84 2 0.1970 0.8384 0.7543 1.0
C C85 2 0.1998 0.3508 0.9350 1.0
C C86 2 0.2018 0.0351 0.9138 1.0
C C87 2 0.2100 0.6257 0.2476 1.0
C C88 2 0.2147 0.4674 0.7485 1.0
C C89 2 0.2181 0.5695 0.9260 1.0
C C90 2 0.2212 0.7090 0.2494 1.0
C C91 2 0.2253 0.1576 0.2484 1.0
C C92 2 0.2288 0.3281 0.7497 1.0
C C93 2 0.2356 0.3007 0.2567 1.0
C C94 2 0.2360 0.4235 0.9337 1.0
C C95 2 0.2479 0.8671 0.2544 1.0
C C96 2 0.2505 0.9700 0.7492 1.0
C C97 2 0.2599 0.8978 0.0753 1.0
C C98 2 0.2642 0.4023 0.7514 1.0
C C99 2 0.2729 0.2272 0.2542 1.0
C C100 2 0.2763 0.8085 0.7555 1.0
C C101 2 0.2768 0.0410 0.0792 1.0
C C102 2 0.2775 0.2557 0.7516 1.0
C C103 2 0.2840 0.3630 0.2645 1.0
C C104 2 0.2868 0.7237 0.7583 1.0
C C105 2 0.2963 0.8262 0.0742 1.0
C C106 2 0.3008 0.7384 0.2503 1.0
C C107 2 0.3038 0.5001 0.0894 1.0
C C108 2 0.3084 0.9635 0.0795 1.0
C C109 2 0.3135 0.8186 0.2531 1.0
C C110 2 0.3201 0.7879 0.5811 1.0
C C111 2 0.3296 0.9399 0.7506 1.0
C C112 2 0.3339 0.7083 0.5826 1.0
C C113 2 0.3427 0.8600 0.7534 1.0
C C114 2 0.3543 0.3626 0.0877 1.0
C C115 2 0.3570 0.2203 0.2582 1.0
C C116 2 0.3645 0.6821 0.2483 1.0
C C117 2 0.3674 0.4427 0.0887 1.0
C C118 2 0.3687 0.3552 0.2690 1.0
C C119 2 0.3756 0.9241 0.5793 1.0
C C120 2 0.3807 0.8188 0.0779 1.0
C C121 2 0.3865 0.8397 0.5799 1.0
C C122 2 0.3891 0.1433 0.2552 1.0
C C123 2 0.3922 0.3918 0.5830 1.0
C C124 2 0.3932 0.9569 0.0826 1.0
C C125 2 0.4023 0.2442 0.5894 1.0
C C126 2 0.4052 0.2843 0.2659 1.0
C C127 2 0.4133 0.6790 0.5832 1.0
C C128 2 0.4203 0.3133 0.0873 1.0
C C129 2 0.4273 0.7438 0.4046 1.0
C C130 2 0.4295 0.8821 0.0824 1.0
C C131 2 0.4392 0.3191 0.5871 1.0
C C132 2 0.4409 0.0276 0.0846 1.0
C C133 2 0.4439 0.5975 0.4128 1.0
C C134 2 0.4473 0.4728 0.0886 1.0
C C135 2 0.4518 0.1779 0.5952 1.0
C C136 2 0.4579 0.5569 0.0883 1.0
C C137 2 0.4642 0.8166 0.4014 1.0
C C138 2 0.4666 0.8094 0.5802 1.0
C C139 2 0.4697 0.1327 0.4206 1.0
C C140 2 0.4758 0.6758 0.4103 1.0
C C141 2 0.4794 0.7286 0.5820 1.0
C C142 2 0.4867 0.5786 0.9118 1.0
C C143 2 0.4999 0.3423 0.0877 1.0
N N144 2 0.0007 0.2699 0.4093 1.0
N N145 2 0.0143 0.2566 0.5745 1.0
N N146 2 0.0253 0.7095 0.7571 1.0
N N147 2 0.0285 0.4509 0.0895 1.0
N N148 2 0.0337 0.8808 0.0961 1.0
N N149 2 0.0388 0.2178 0.7388 1.0
N N150 2 0.0413 0.6619 0.5916 1.0
N N151 2 0.0423 0.8068 0.1008 1.0
N N152 2 0.0483 0.1386 0.7380 1.0
N N153 2 0.0519 0.7852 0.7565 1.0
N N154 2 0.0598 0.0572 0.2352 1.0
N N155 2 0.0601 0.7421 0.1050 1.0
N N156 2 0.0617 0.7755 0.4281 1.0
N N157 2 0.0682 0.3868 0.0985 1.0
N N158 2 0.0817 0.2121 0.5745 1.0
N N159 2 0.0834 0.2665 0.4139 1.0
N N160 2 0.0835 0.6290 0.9182 1.0
N N161 2 0.0856 0.6596 0.7585 1.0
N N162 2 0.1016 0.4657 0.2407 1.0
N N163 2 0.1023 0.1071 0.2396 1.0
N N164 2 0.1055 0.1459 0.9060 1.0
N N165 2 0.1117 0.3350 0.1069 1.0
N N166 2 0.1153 0.3356 0.5793 1.0
N N167 2 0.1175 0.6810 0.5947 1.0
N N168 2 0.1195 0.5287 0.2432 1.0
N N169 2 0.1244 0.1183 0.7409 1.0
N N170 2 0.1263 0.7599 0.5956 1.0
N N171 2 0.1286 0.6009 0.2459 1.0
N N172 2 0.1413 0.1686 0.2455 1.0
N N173 2 0.1419 0.2602 0.5774 1.0
N N174 2 0.1538 0.7038 0.7582 1.0
N N175 2 0.1661 0.6301 0.9225 1.0
N N176 2 0.1661 0.1858 0.7433 1.0
N N177 2 0.1807 0.1122 0.9097 1.0
N N178 2 0.1945 0.1818 0.4239 1.0
N N179 2 0.1968 0.5714 0.0900 1.0
N N180 2 0.2005 0.7479 0.4294 1.0
N N181 2 0.2018 0.0709 0.0761 1.0
N N182 2 0.2080 0.6985 0.9211 1.0
N N183 2 0.2094 0.8200 0.4322 1.0
N N184 2 0.2105 0.1491 0.0765 1.0
N N185 2 0.2231 0.4953 0.0911 1.0
N N186 2 0.2268 0.4989 0.5738 1.0
N N187 2 0.2275 0.8828 0.4345 1.0
N N188 2 0.2293 0.6714 0.7595 1.0
N N189 2 0.2342 0.2415 0.4327 1.0
N N190 2 0.2483 0.1863 0.7480 1.0
N N191 2 0.2485 0.1573 0.9095 1.0
N N192 2 0.2549 0.0866 0.2468 1.0
N N193 2 0.2573 0.6210 0.0886 1.0
N N194 2 0.2670 0.0864 0.5754 1.0
N N195 2 0.2674 0.5734 0.2476 1.0
N N196 2 0.2687 0.4460 0.5772 1.0
N N197 2 0.2776 0.2888 0.4407 1.0
N N198 2 0.2824 0.0308 0.9150 1.0
N N199 2 0.2839 0.6777 0.9244 1.0
N N200 2 0.2849 0.0223 0.5765 1.0
N N201 2 0.2868 0.1692 0.0793 1.0
N N202 2 0.2931 0.5978 0.9275 1.0
N N203 2 0.2947 0.9489 0.5782 1.0
N N204 2 0.3081 0.3820 0.5812 1.0
N N205 2 0.3085 0.1068 0.9128 1.0
N N206 2 0.3248 0.5766 0.0886 1.0
N N207 2 0.3283 0.1012 0.0811 1.0
N N208 2 0.3376 0.0849 0.2498 1.0
N N209 2 0.3437 0.6053 0.2476 1.0
N N210 2 0.3597 0.2657 0.7585 1.0
N N211 2 0.3628 0.0615 0.4209 1.0
N N212 2 0.3687 0.5692 0.4114 1.0
N N213 2 0.3687 0.6985 0.7591 1.0
N N214 2 0.3770 0.4896 0.4142 1.0
N N215 2 0.3775 0.6250 0.7608 1.0
N N216 2 0.3801 0.0170 0.2486 1.0
N N217 2 0.3890 0.1368 0.4218 1.0
N N218 2 0.3938 0.8705 0.9059 1.0
N N219 2 0.3958 0.5615 0.7621 1.0
N N220 2 0.3996 0.2013 0.7655 1.0
N N221 2 0.4013 0.6097 0.0873 1.0
N N222 2 0.4114 0.5618 0.2470 1.0
N N223 2 0.4116 0.0985 0.0835 1.0
N N224 2 0.4219 0.4626 0.5820 1.0
N N225 2 0.4236 0.0123 0.4201 1.0
N N226 2 0.4334 0.9758 0.5801 1.0
N N227 2 0.4335 0.2817 0.9114 1.0
N N228 2 0.4360 0.9214 0.9087 1.0
N N229 2 0.4435 0.1500 0.7723 1.0
N N230 2 0.4457 0.6869 0.2465 1.0
N N231 2 0.4510 0.3451 0.9116 1.0
N N232 2 0.4527 0.4685 0.4171 1.0
N N233 2 0.4555 0.0363 0.2527 1.0
N N234 2 0.4601 0.4179 0.9120 1.0
N N235 2 0.4642 0.1133 0.2570 1.0
N N236 2 0.4719 0.6112 0.2467 1.0
N N237 2 0.4752 0.9835 0.9124 1.0
N N238 2 0.4912 0.0567 0.4202 1.0
N N239 2 0.4955 0.5362 0.4160 1.0
]
|
[0.641,0.552,0.387,0.392,0.365,0.368,0.277,0.27,0.409,0.406,0.306,0.49,0.495,0.215,0.308,0.567,0.232,0.364,0.604,0.552,1.0,0.333,0.241,0.224,0.224,0.21,0.15,0.117,0.113,0.108,0.104,0.097,0.096,0.095,0.093,0.088,0.088,0.086,0.086,0.086]
|
COD
|
2202446
|
C17H44Cl2N4O3Pd
|
data_[H176Pd4C68N16Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3092]
_cell_length_b [12.9075]
_cell_length_c [26.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H44PdC17N4Cl2O3]
_chemical_formula_sum '[H176 Pd4 C68 N16 Cl8 O12]'
_cell_volume [2483.8473]
_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 0.5315 0.6865 1.0
H H1 4 0.0218 0.1095 0.8598 1.0
H H2 4 0.0370 0.9680 0.7075 1.0
Pd Pd3 4 0.0404 0.3124 0.6290 1.0
H H4 4 0.0478 0.8287 0.7791 1.0
H H5 4 0.0525 0.2498 0.5387 1.0
H H6 4 0.0537 0.4121 0.4947 1.0
H H7 4 0.0679 0.2338 0.1923 1.0
H H8 4 0.0705 0.4032 0.0780 1.0
H H9 4 0.0821 0.9342 0.5015 0.5
H H10 4 0.0849 0.6541 0.5510 1.0
H H11 4 0.0903 0.0118 0.9429 1.0
H H12 4 0.0960 0.3880 0.3933 1.0
H H13 4 0.0961 0.6258 0.7907 1.0
H H14 4 0.0986 0.9233 0.4945 0.5
H H15 4 0.1013 0.1490 0.2569 1.0
H H16 4 0.1030 0.5975 0.9225 1.0
H H17 4 0.1040 0.1256 0.0210 0.5
H H18 4 0.1203 0.8102 0.9554 1.0
H H19 4 0.1222 0.2074 0.7605 1.0
H H20 4 0.1304 0.5279 0.8728 1.0
H H21 4 0.1402 0.6374 0.3925 1.0
H H22 4 0.1429 0.3687 0.7158 1.0
H H23 4 0.1433 0.0115 0.1565 1.0
H H24 4 0.1451 0.5604 0.1106 1.0
H H25 4 0.1504 0.0822 0.0343 0.5
H H26 4 0.1593 0.3290 0.2218 1.0
H H27 4 0.1677 0.3475 0.3394 1.0
H H28 4 0.1684 0.9484 0.6316 1.0
H H29 4 0.1719 0.7600 0.3950 1.0
H H30 4 0.1840 0.3169 0.9210 1.0
H H31 4 0.1879 0.8455 0.1295 1.0
H H32 4 0.1901 0.1846 0.0018 0.5
H H33 4 0.1940 0.4918 0.1598 1.0
H H34 4 0.1952 0.2778 0.3891 1.0
H H35 4 0.1952 0.9429 0.3269 1.0
H H36 4 0.2041 0.0955 0.5847 1.0
H H37 4 0.2126 0.3429 0.1142 1.0
H H38 4 0.2144 0.7533 0.6929 1.0
H H39 4 0.2146 0.9876 0.3834 1.0
H H40 4 0.2165 0.0243 0.7297 1.0
H H41 4 0.2194 0.5838 0.5171 1.0
H H42 4 0.2197 0.1853 0.0621 0.5
H H43 4 0.2239 0.3504 0.8264 1.0
H H44 4 0.2281 0.3922 0.5305 1.0
H H45 4 0.2311 0.7906 0.2151 1.0
H H46 4 0.2317 0.9027 0.5587 0.5
H H47 4 0.2328 0.2153 0.0429 0.5
H H48 4 0.2469 0.0621 0.3356 1.0
C C49 4 0.0320 0.1298 0.6962 1.0
C C50 4 0.0354 0.0366 0.8486 1.0
C C51 4 0.0419 0.4948 0.5622 1.0
C C52 4 0.0937 0.4017 0.5303 1.0
C C53 4 0.1253 0.6001 0.8854 1.0
C C54 4 0.1279 0.0234 0.7012 1.0
C C55 4 0.1370 0.2146 0.7233 1.0
C C56 4 0.1605 0.5904 0.5508 1.0
C C57 4 0.1732 0.2558 0.2127 1.0
C C58 4 0.1925 0.3488 0.3759 1.0
C C59 4 0.1951 0.4051 0.0927 1.0
C C60 4 0.2079 0.1080 0.6218 1.0
C C61 4 0.2238 0.5038 0.1236 1.0
C C62 4 0.2263 0.0057 0.6508 1.0
C C63 4 0.2291 0.1433 0.0311 1.0
C C64 4 0.2325 0.6925 0.3922 1.0
C C65 4 0.2377 0.0085 0.8486 1.0
N N66 4 0.0026 0.3092 0.5521 1.0
N N67 4 0.0319 0.1547 0.6397 1.0
N N68 4 0.0645 0.3165 0.7063 1.0
N N69 4 0.0776 0.4688 0.6175 1.0
Cl Cl70 4 0.0985 0.1143 0.4793 1.0
Cl Cl71 4 0.1389 0.5417 0.2645 1.0
O O72 4 0.0868 0.8886 0.5242 0.5
O O73 4 0.1583 0.8681 0.4913 0.5
O O74 4 0.1691 0.3119 0.8471 1.0
O O75 4 0.1830 0.1947 0.2577 1.0
]
|
[0.336,0.281,0.231,0.284,0.284,0.373,0.677,0.273,0.365,0.365,0.316,0.411,0.412,0.412,0.425,0.307,0.307,0.577,0.466,0.327,1.0,0.923,0.794,0.724,0.724,0.709,0.7,0.695,0.684,0.665,0.653,0.64,0.608,0.605,0.599,0.584,0.583,0.573,0.572,0.563]
|
COD
|
2243979
|
C9H12N5P
|
data_[P4H48C36N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0092]
_cell_length_b [13.6227]
_cell_length_c [13.4716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [PH12C9N5]
_chemical_formula_sum '[P4 H48 C36 N20]'
_cell_volume [1102.8058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2153 0.1083 0.2500 1.0
H H1 8 0.0125 0.6630 0.0458 1.0
H H2 8 0.0139 0.2340 0.6021 1.0
H H3 8 0.3246 0.0851 0.5219 1.0
H H4 8 0.3757 0.1780 0.6557 1.0
H H5 8 0.4063 0.7273 0.6086 1.0
H H6 8 0.4351 0.6204 0.0155 1.0
C C7 8 0.0796 0.2230 0.0506 1.0
C C8 8 0.1670 0.0136 0.1560 1.0
C C9 8 0.4151 0.1433 0.5045 1.0
C C10 8 0.4351 0.2118 0.5963 1.0
C C11 4 0.4862 0.5928 0.2500 1.0
N N12 8 0.1215 0.5467 0.6002 1.0
N N13 8 0.3097 0.1963 0.0792 1.0
N N14 4 0.2954 0.5888 0.2500 1.0
]
|
[0.417,0.179,0.441,0.206,0.368,0.395,0.262,0.163,0.702,0.346,0.362,0.95,0.193,0.723,0.677,0.641,0.367,0.338,0.526,0.872,1.0,0.739,0.648,0.637,0.62,0.478,0.453,0.449,0.333,0.311,0.305,0.294,0.292,0.269,0.248,0.239,0.233,0.226,0.223,0.205]
|
COD
|
2201592
|
C17H17N3O6
|
data_[H68C68N12O24]
loop_
_atom_type_symbol
_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 [11.3740]
_cell_length_b [11.6690]
_cell_length_c [13.7150]
_cell_angle_alpha [84.5600]
_cell_angle_beta [75.6400]
_cell_angle_gamma [75.0700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C17(NO2)3]
_chemical_formula_sum '[H68 C68 N12 O24]'
_cell_volume [1702.9664]
_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 0.0007 0.7756 0.7251 1.0
H H1 2 0.0017 0.1035 0.9146 1.0
H H2 2 0.0039 0.8492 0.2889 1.0
H H3 2 0.0058 0.7465 0.9650 1.0
H H4 2 0.0247 0.6117 0.9986 1.0
H H5 2 0.0387 0.2998 0.4113 1.0
H H6 2 0.0873 0.5583 0.1968 1.0
H H7 2 0.0925 0.4110 0.6842 1.0
H H8 2 0.1327 0.8307 0.2100 1.0
H H9 2 0.1376 0.1738 0.5215 1.0
H H10 2 0.1478 0.8956 0.3691 1.0
H H11 2 0.1598 0.4029 0.0393 1.0
H H12 2 0.1857 0.1136 0.9651 1.0
H H13 2 0.1895 0.2699 0.0774 1.0
H H14 2 0.1932 0.9744 0.5009 1.0
H H15 2 0.2883 0.3166 0.9927 1.0
H H16 2 0.2930 0.3248 0.4370 1.0
H H17 2 0.2958 0.1584 0.8911 1.0
H H18 2 0.3398 0.7939 0.6623 1.0
H H19 2 0.3489 0.6921 0.8657 1.0
H H20 2 0.3660 0.9361 0.0245 1.0
H H21 2 0.3738 0.1076 0.0913 1.0
H H22 2 0.3850 0.3741 0.4811 1.0
H H23 2 0.3930 0.7004 0.5771 1.0
H H24 2 0.3940 0.1196 0.4545 1.0
H H25 2 0.4068 0.7577 0.1122 1.0
H H26 2 0.4117 0.4120 0.7882 1.0
H H27 2 0.4192 0.1017 0.2465 1.0
H H28 2 0.4515 0.9264 0.3371 1.0
H H29 2 0.4550 0.5936 0.1962 1.0
H H30 2 0.4601 0.9230 0.5805 1.0
H H31 2 0.4619 0.3241 0.1088 1.0
H H32 2 0.4794 0.1580 0.5127 1.0
H H33 2 0.4964 0.4922 0.6166 1.0
C C34 2 0.0127 0.3080 0.9787 1.0
C C35 2 0.0142 0.1579 0.8560 1.0
C C36 2 0.0243 0.6264 0.1931 1.0
C C37 2 0.0366 0.1733 0.3208 1.0
C C38 2 0.0383 0.0055 0.2222 1.0
C C39 2 0.0428 0.7146 0.1084 1.0
C C40 2 0.0456 0.8740 0.2226 1.0
C C41 2 0.0617 0.2184 0.4019 1.0
C C42 2 0.0678 0.0517 0.3091 1.0
C C43 2 0.0820 0.3550 0.7365 1.0
C C44 2 0.1202 0.1430 0.4680 1.0
C C45 2 0.1262 0.9773 0.3766 1.0
C C46 2 0.1529 0.0246 0.4561 1.0
C C47 2 0.1550 0.1533 0.8216 1.0
C C48 2 0.1826 0.2489 0.7396 1.0
C C49 2 0.2006 0.3228 0.0197 1.0
C C50 2 0.2057 0.1701 0.9109 1.0
C C51 2 0.3552 0.3955 0.2430 1.0
C C52 2 0.3722 0.4456 0.3384 1.0
C C53 2 0.3724 0.3470 0.4206 1.0
C C54 2 0.3846 0.9333 0.0872 1.0
C C55 2 0.3888 0.0358 0.1274 1.0
C C56 2 0.4042 0.6232 0.7189 1.0
C C57 2 0.4062 0.7249 0.6384 1.0
C C58 2 0.4077 0.8270 0.1399 1.0
C C59 2 0.4152 0.0325 0.2203 1.0
C C60 2 0.4193 0.6613 0.8158 1.0
C C61 2 0.4326 0.8228 0.2347 1.0
C C62 2 0.4355 0.9279 0.2736 1.0
C C63 2 0.4511 0.7121 0.2985 1.0
C C64 2 0.4684 0.3486 0.1695 1.0
C C65 2 0.4716 0.1413 0.4477 1.0
C C66 2 0.4931 0.4881 0.3187 1.0
C C67 2 0.4985 0.4053 0.7535 1.0
N N68 2 0.1464 0.2911 0.9435 1.0
N N69 2 0.1816 0.7004 0.0609 1.0
N N70 2 0.2245 0.0334 0.7776 1.0
N N71 2 0.2580 0.5467 0.3703 1.0
N N72 2 0.2779 0.5945 0.7335 1.0
N N73 2 0.4739 0.2460 0.3816 1.0
O O74 2 0.0094 0.0704 0.1532 1.0
O O75 2 0.1942 0.5432 0.4536 1.0
O O76 2 0.2033 0.6099 0.8132 1.0
O O77 2 0.2132 0.7866 0.0146 1.0
O O78 2 0.2150 0.0167 0.6933 1.0
O O79 2 0.2378 0.6284 0.3108 1.0
O O80 2 0.2519 0.3930 0.2368 1.0
O O81 2 0.2535 0.6062 0.0674 1.0
O O82 2 0.2571 0.5565 0.6614 1.0
O O83 2 0.2838 0.9613 0.8268 1.0
O O84 2 0.2867 0.2365 0.6844 1.0
O O85 2 0.4299 0.7160 0.3892 1.0
]
|
[0.148,0.304,0.221,0.22,0.223,0.206,0.181,0.234,0.233,0.249,0.331,0.475,0.292,0.279,0.429,0.314,0.447,0.204,0.513,0.192,1.0,0.755,0.51,0.479,0.478,0.467,0.465,0.451,0.444,0.442,0.435,0.427,0.42,0.419,0.385,0.372,0.353,0.35,0.329,0.328]
|
COD
|
2223770
|
C12H14CuN4O6
|
data_[Cu2H28C24N8O12.0]
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 [8.3710]
_cell_length_b [9.7901]
_cell_length_c [10.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH14C12(N2O3)2]
_chemical_formula_sum '[Cu2 H28 C24 N8 O12.0]'
_cell_volume [787.5505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0691 0.7191 0.5150 1.0
H H2 4 0.0693 0.5361 0.8752 0.5
H H3 4 0.0700 0.6225 0.6356 1.0
H H4 4 0.1369 0.0877 0.3574 0.5
H H5 4 0.1468 0.5717 0.5279 1.0
H H6 4 0.2250 0.6682 0.2854 1.0
H H7 4 0.2771 0.1672 0.1096 1.0
H H8 4 0.4096 0.0025 0.4879 0.5
H H9 4 0.4122 0.0071 0.4628 0.5
C C10 4 0.1324 0.6494 0.5789 1.0
C C11 4 0.2469 0.1516 0.7899 1.0
C C12 4 0.3045 0.7031 0.6692 1.0
C C13 4 0.3232 0.6996 0.2734 1.0
C C14 4 0.3863 0.1987 0.1653 1.0
C C15 4 0.4033 0.2058 0.7678 1.0
N N16 4 0.4435 0.6571 0.6491 1.0
N N17 4 0.4754 0.6511 0.3550 1.0
O O18 4 0.1014 0.1570 0.6840 0.46
O O19 4 0.1110 0.2210 0.7350 0.54
O O20 4 0.1555 0.0171 0.4086 0.5
O O21 4 0.2704 0.0667 0.8861 1.0
O O22 4 0.4990 0.0092 0.4398 0.5
]
|
[0.288,0.282,0.421,0.127,0.508,0.438,0.164,0.386,0.143,0.334,0.438,0.588,0.626,0.387,0.761,0.663,0.563,0.437,0.554,0.499,1.0,0.957,0.904,0.776,0.576,0.449,0.408,0.316,0.311,0.299,0.279,0.274,0.262,0.227,0.225,0.224,0.221,0.219,0.217,0.204]
|
COD
|
2216415
|
C13H11N3O2
|
data_[H44C52N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1467]
_cell_length_b [15.5620]
_cell_length_c [10.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13N3O2]
_chemical_formula_sum '[H44 C52 N12 O8]'
_cell_volume [1165.9394]
_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 0.0065 0.6932 0.5790 1.0
H H1 4 0.0547 0.6997 0.2409 1.0
H H2 4 0.1578 0.1175 0.1140 1.0
H H3 4 0.1763 0.0744 0.3209 1.0
H H4 4 0.1865 0.0272 0.5416 1.0
H H5 4 0.2599 0.5717 0.2223 1.0
H H6 4 0.2949 0.1933 0.6626 1.0
H H7 4 0.3534 0.0819 0.8202 1.0
H H8 4 0.3605 0.6042 0.7636 1.0
H H9 4 0.3856 0.7034 0.2156 1.0
H H10 4 0.4457 0.7347 0.0337 1.0
C C11 4 0.0297 0.2439 0.2724 1.0
C C12 4 0.0571 0.1917 0.8699 1.0
C C13 4 0.1804 0.1250 0.8901 1.0
C C14 4 0.2202 0.0507 0.9911 1.0
C C15 4 0.2230 0.0211 0.3143 1.0
C C16 4 0.2340 0.1934 0.7157 1.0
C C17 4 0.2388 0.5255 0.0394 1.0
C C18 4 0.2702 0.1259 0.8103 1.0
C C19 4 0.2718 0.5429 0.9266 1.0
C C20 4 0.2820 0.5846 0.1476 1.0
C C21 4 0.3536 0.6221 0.9265 1.0
C C22 4 0.3581 0.6629 0.1439 1.0
C C23 4 0.3940 0.6816 0.0348 1.0
N N24 4 0.1167 0.2412 0.1962 1.0
N N25 4 0.1986 0.0682 0.1054 1.0
N N26 4 0.2436 0.0049 0.2068 1.0
O O27 4 0.2694 0.5191 0.4711 1.0
O O28 4 0.3939 0.6433 0.8229 1.0
]
|
[0.252,0.376,0.3,0.385,0.284,0.226,0.249,0.488,0.509,0.155,0.446,0.506,0.619,0.578,0.678,0.44,0.431,0.778,0.598,0.674,1.0,0.857,0.649,0.618,0.5,0.427,0.271,0.195,0.178,0.168,0.159,0.147,0.126,0.121,0.12,0.116,0.115,0.11,0.11,0.109]
|
COD
|
2211959
|
C15H19NO3
|
data_[H76C60N4O12]
loop_
_atom_type_symbol
_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 [8.2712]
_cell_length_b [9.9790]
_cell_length_c [17.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C15NO3]
_chemical_formula_sum '[H76 C60 N4 O12]'
_cell_volume [1477.3531]
_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 0.0339 0.6753 0.7964 1.0
H H1 4 0.0353 0.2733 0.3755 1.0
H H2 4 0.0384 0.4477 0.2290 1.0
H H3 4 0.0385 0.2740 0.2888 1.0
H H4 4 0.0416 0.5864 0.2681 1.0
H H5 4 0.0504 0.6919 0.4942 1.0
H H6 4 0.0747 0.4803 0.3710 1.0
H H7 4 0.0915 0.7921 0.6076 1.0
H H8 4 0.0919 0.5884 0.0676 1.0
H H9 4 0.1082 0.9130 0.8764 1.0
H H10 4 0.1349 0.1581 0.8024 1.0
H H11 4 0.1495 0.9180 0.0091 1.0
H H12 4 0.1650 0.7806 0.3859 1.0
H H13 4 0.1664 0.4428 0.8569 1.0
H H14 4 0.1952 0.2434 0.3334 1.0
H H15 4 0.1990 0.5275 0.2343 1.0
H H16 4 0.2421 0.9872 0.6170 1.0
H H17 4 0.2453 0.4769 0.5905 1.0
H H18 4 0.2486 0.3307 0.5611 1.0
C C19 4 0.0013 0.0001 0.7527 1.0
C C20 4 0.0988 0.2956 0.3324 1.0
C C21 4 0.1002 0.5052 0.2594 1.0
C C22 4 0.1002 0.0673 0.8105 1.0
C C23 4 0.1144 0.7714 0.4970 1.0
C C24 4 0.1369 0.8306 0.5638 1.0
C C25 4 0.1387 0.4392 0.3336 1.0
C C26 4 0.1391 0.0044 0.8727 1.0
C C27 4 0.1427 0.5977 0.9275 1.0
C C28 4 0.1812 0.5361 0.8528 1.0
C C29 4 0.1815 0.8243 0.4331 1.0
C C30 4 0.2029 0.5813 0.0574 1.0
C C31 4 0.2075 0.9994 0.0065 1.0
C C32 4 0.2233 0.0601 0.9377 1.0
C C33 4 0.2274 0.9465 0.5705 1.0
N N34 4 0.0707 0.5840 0.7966 1.0
O O35 4 0.0193 0.3781 0.7490 1.0
O O36 4 0.0541 0.6901 0.9384 1.0
O O37 4 0.2255 0.5345 0.9811 1.0
]
|
[0.226,0.239,0.264,0.205,0.331,0.113,0.4,0.256,0.281,0.263,0.508,0.162,0.258,0.775,0.342,0.42,0.321,0.404,0.19,0.379,1.0,0.843,0.702,0.481,0.379,0.326,0.275,0.272,0.269,0.203,0.187,0.179,0.178,0.163,0.144,0.134,0.115,0.106,0.104,0.104]
|
COD
|
2226467
|
C11H10ClNO
|
data_[H40C44N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8091]
_cell_length_b [4.6387]
_cell_length_c [14.5098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11NClO]
_chemical_formula_sum '[H40 C44 N4 Cl4 O4]'
_cell_volume [990.1566]
_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 0.0140 0.7331 0.5897 1.0
H H1 4 0.0140 0.7440 0.7350 1.0
H H2 4 0.0827 0.0242 0.1046 1.0
H H3 4 0.1608 0.5790 0.2748 1.0
H H4 4 0.2767 0.2485 0.3605 1.0
H H5 4 0.3737 0.5962 0.9418 1.0
H H6 4 0.3738 0.5105 0.5802 1.0
H H7 4 0.4216 0.6760 0.3841 1.0
H H8 4 0.4413 0.7022 0.7168 1.0
H H9 4 0.4687 0.5272 0.9093 1.0
C C10 4 0.0641 0.6551 0.6312 1.0
C C11 4 0.1412 0.6383 0.1376 1.0
C C12 4 0.1799 0.5394 0.0572 1.0
C C13 4 0.1817 0.5231 0.2194 1.0
C C14 4 0.2534 0.1762 0.7222 1.0
C C15 4 0.2832 0.2406 0.1357 1.0
C C16 4 0.2963 0.1980 0.3040 1.0
C C17 4 0.3535 0.0442 0.1360 1.0
C C18 4 0.3645 0.0074 0.3034 1.0
C C19 4 0.3939 0.5710 0.7179 1.0
C C20 4 0.4114 0.6220 0.8929 1.0
N N21 4 0.2440 0.1427 0.5535 1.0
Cl Cl22 4 0.1315 0.6780 0.9505 1.0
O O23 4 0.0334 0.5965 0.7189 1.0
]
|
[0.668,0.673,0.727,0.68,0.252,0.444,0.285,0.865,0.437,0.74,0.811,0.802,0.265,0.901,0.718,0.475,0.939,0.864,0.933,0.68,1.0,0.879,0.806,0.803,0.653,0.547,0.507,0.443,0.419,0.358,0.312,0.259,0.258,0.258,0.257,0.244,0.224,0.213,0.201,0.194]
|
COD
|
2217075
|
C27H31N3
|
data_[H124C108N12]
loop_
_atom_type_symbol
_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 [16.9462]
_cell_length_b [6.7910]
_cell_length_c [21.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31(C9N)3]
_chemical_formula_sum '[H124 C108 N12]'
_cell_volume [2428.4206]
_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 0.0209 0.0859 0.1255 1.0
H H1 4 0.0233 0.7102 0.7907 1.0
H H2 4 0.0256 0.0043 0.0592 1.0
H H3 4 0.0777 0.6996 0.0068 1.0
H H4 4 0.0778 0.0428 0.6762 1.0
H H5 4 0.0780 0.5025 0.9694 1.0
H H6 4 0.1033 0.0955 0.1052 1.0
H H7 4 0.1201 0.6909 0.9507 1.0
H H8 4 0.1427 0.5446 0.7885 1.0
H H9 4 0.1516 0.5832 0.3529 1.0
H H10 4 0.1738 0.0204 0.5644 1.0
H H11 4 0.2060 0.1898 0.4838 1.0
H H12 4 0.2252 0.0108 0.9026 1.0
H H13 4 0.2366 0.0323 0.1825 1.0
H H14 4 0.2395 0.5925 0.3420 1.0
H H15 4 0.2498 0.0055 0.4642 1.0
H H16 4 0.2561 0.5070 0.2150 1.0
H H17 4 0.2872 0.1117 0.5288 1.0
H H18 4 0.3181 0.7304 0.5142 1.0
H H19 4 0.3302 0.1035 0.3828 1.0
H H20 4 0.3483 0.1601 0.1539 1.0
H H21 4 0.3745 0.6379 0.1986 1.0
H H22 4 0.3876 0.0285 0.0693 1.0
H H23 4 0.3898 0.6166 0.8303 1.0
H H24 4 0.4030 0.1736 0.9536 1.0
H H25 4 0.4222 0.6495 0.9035 1.0
H H26 4 0.4317 0.1134 0.4767 1.0
H H27 4 0.4767 0.5410 0.8656 1.0
H H28 4 0.4855 0.2443 0.4439 1.0
H H29 4 0.4970 0.6770 0.6573 1.0
H H30 4 0.4983 0.5439 0.2630 1.0
C C31 4 0.0150 0.7114 0.1551 1.0
C C32 4 0.0288 0.5191 0.1759 1.0
C C33 4 0.0308 0.5796 0.8037 1.0
C C34 4 0.0548 0.0194 0.1028 1.0
C C35 4 0.0777 0.6787 0.6315 1.0
C C36 4 0.1020 0.0180 0.3029 1.0
C C37 4 0.1087 0.6186 0.9853 1.0
C C38 4 0.1117 0.2115 0.3242 1.0
C C39 4 0.1877 0.1770 0.8234 1.0
C C40 4 0.1887 0.5594 0.0316 1.0
C C41 4 0.2023 0.5140 0.3583 1.0
C C42 4 0.2099 0.6772 0.6152 1.0
C C43 4 0.2342 0.7357 0.0650 1.0
C C44 4 0.2374 0.0741 0.4991 1.0
C C45 4 0.2529 0.5213 0.6484 1.0
C C46 4 0.3013 0.6795 0.5485 1.0
C C47 4 0.3062 0.0308 0.7410 1.0
C C48 4 0.3084 0.1644 0.7890 1.0
C C49 4 0.3195 0.0553 0.1314 1.0
C C50 4 0.3430 0.5237 0.5813 1.0
C C51 4 0.3768 0.5477 0.2311 1.0
C C52 4 0.3825 0.2236 0.8282 1.0
C C53 4 0.3865 0.1294 0.3810 1.0
C C54 4 0.4219 0.5611 0.8690 1.0
C C55 4 0.4307 0.2107 0.4446 1.0
C C56 4 0.4502 0.0081 0.7693 1.0
C C57 4 0.4526 0.1408 0.8169 1.0
N N58 4 0.0549 0.1929 0.8459 1.0
N N59 4 0.1453 0.7343 0.1363 1.0
N N60 4 0.2346 0.2431 0.2940 1.0
]
|
[0.123,0.237,0.337,0.317,0.295,0.453,0.19,0.475,0.281,0.336,0.256,0.306,0.093,0.22,0.608,0.408,0.187,0.608,0.223,0.237,1.0,0.828,0.828,0.56,0.487,0.451,0.349,0.335,0.266,0.264,0.262,0.252,0.226,0.224,0.221,0.209,0.207,0.19,0.148,0.146]
|
COD
|
2237994
|
C15H14N2OS2
|
data_[H28C30S4N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9131]
_cell_length_b [9.5826]
_cell_length_c [13.3149]
_cell_angle_alpha [96.7290]
_cell_angle_beta [91.5330]
_cell_angle_gamma [94.5030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15S2N2O]
_chemical_formula_sum '[H28 C30 S4 N4 O2]'
_cell_volume [746.4579]
_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 0.0007 0.8462 0.9205 1.0
H H1 2 0.0482 0.4235 0.4326 1.0
H H2 2 0.0751 0.0624 0.7804 1.0
H H3 2 0.1007 0.6320 0.1867 1.0
H H4 2 0.1327 0.2911 0.3684 1.0
H H5 2 0.1448 0.7857 0.5224 1.0
H H6 2 0.1906 0.5041 0.7508 1.0
H H7 2 0.2801 0.4357 0.3787 1.0
H H8 2 0.2941 0.2913 0.0197 1.0
H H9 2 0.3244 0.2054 0.6990 1.0
H H10 2 0.3430 0.5294 0.0737 1.0
H H11 2 0.3711 0.8995 0.9056 1.0
H H12 2 0.3949 0.9254 0.4389 1.0
H H13 2 0.3985 0.1125 0.3119 1.0
C C14 2 0.0192 0.2500 0.1013 1.0
C C15 2 0.0303 0.0934 0.7199 1.0
C C16 2 0.0806 0.5357 0.1656 1.0
C C17 2 0.0945 0.5454 0.7976 1.0
C C18 2 0.0998 0.8155 0.4615 1.0
C C19 2 0.1161 0.2240 0.5793 1.0
C C20 2 0.1268 0.6890 0.8306 1.0
C C21 2 0.1792 0.3752 0.4129 1.0
C C22 2 0.1798 0.1784 0.6707 1.0
C C23 2 0.1853 0.9454 0.3213 1.0
C C24 2 0.1955 0.3322 0.0655 1.0
C C25 2 0.2246 0.4745 0.0979 1.0
C C26 2 0.2493 0.8996 0.4114 1.0
C C27 2 0.3113 0.7717 0.7841 1.0
C C28 2 0.4205 0.0138 0.1822 1.0
S S29 2 0.3215 0.3297 0.5224 1.0
S S30 2 0.3352 0.8760 0.0980 1.0
N N31 2 0.3456 0.0362 0.2755 1.0
N N32 2 0.4143 0.8872 0.8443 1.0
O O33 2 0.3658 0.7390 0.6974 1.0
]
|
[0.201,0.307,0.237,0.272,0.262,0.229,0.192,0.289,0.256,0.53,0.521,0.455,0.275,0.258,0.278,0.465,0.313,0.224,0.516,0.395,1.0,0.906,0.856,0.677,0.59,0.563,0.541,0.534,0.497,0.467,0.439,0.434,0.35,0.34,0.333,0.32,0.305,0.291,0.276,0.266]
|
COD
|
2217534
|
C12H14O6S
|
data_[H28C24S2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6805]
_cell_length_b [8.3673]
_cell_length_c [17.3510]
_cell_angle_alpha [94.2940]
_cell_angle_beta [92.0240]
_cell_angle_gamma [105.6410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C12SO6]
_chemical_formula_sum '[H28 C24 S2 O12]'
_cell_volume [651.4293]
_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 0.0094 0.7363 0.4697 1.0
H H1 2 0.0612 0.3602 0.4562 1.0
H H2 2 0.0649 0.0783 0.4352 1.0
H H3 2 0.1102 0.2708 0.6847 0.64
H H4 2 0.1379 0.7469 0.2017 0.64
H H5 2 0.1583 0.2729 0.6989 0.36
H H6 2 0.1603 0.6543 0.3272 0.64
H H7 2 0.1724 0.3847 0.8157 0.64
H H8 2 0.2164 0.6530 0.9633 1.0
H H9 2 0.2257 0.7562 0.2207 0.36
H H10 2 0.2575 0.1739 0.9561 1.0
H H11 2 0.2817 0.3875 0.7754 0.36
H H12 2 0.2966 0.6576 0.2893 0.36
H H13 2 0.3081 0.3833 0.5227 1.0
H H14 2 0.3405 0.1178 0.4951 1.0
H H15 2 0.3665 0.8448 0.9622 1.0
H H16 2 0.3978 0.3666 0.9565 1.0
H H17 2 0.4377 0.7574 0.0809 1.0
C C18 2 0.0180 0.6382 0.2131 0.64
C C19 2 0.0290 0.3619 0.7013 0.64
C C20 2 0.0364 0.3648 0.2176 1.0
C C21 2 0.0739 0.2137 0.1907 1.0
C C22 2 0.1406 0.3054 0.4950 1.0
C C23 2 0.1450 0.3710 0.7303 0.36
C C24 2 0.1607 0.6492 0.7210 1.0
C C25 2 0.1620 0.6525 0.2449 0.36
C C26 2 0.2365 0.1649 0.4573 1.0
C C27 2 0.2491 0.1675 0.1285 1.0
C C28 2 0.2689 0.8111 0.7030 1.0
C C29 2 0.4056 0.7376 0.9665 1.0
C C30 2 0.4402 0.2613 0.9602 1.0
C C31 2 0.4684 0.8834 0.6440 1.0
S S32 2 0.1326 0.9459 0.7607 1.0
O O33 2 0.1659 0.5120 0.1896 1.0
O O34 2 0.2287 0.5171 0.6852 1.0
O O35 2 0.2360 0.0234 0.1103 1.0
O O36 2 0.4165 0.2967 0.0972 1.0
O O37 2 0.4318 0.2289 0.3970 1.0
O O38 2 0.4735 0.9703 0.3673 1.0
]
|
[0.568,0.41,0.521,0.455,0.632,0.595,0.257,0.281,0.348,0.515,0.493,0.32,0.49,0.362,0.551,0.28,0.471,0.48,0.317,0.356,1.0,0.599,0.523,0.513,0.495,0.455,0.451,0.423,0.396,0.384,0.379,0.335,0.319,0.313,0.309,0.294,0.283,0.265,0.255,0.249]
|
COD
|
2300640
|
O24Si12
|
data_[Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.0220]
_cell_length_b [19.8990]
_cell_length_c [13.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [5332.0251]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0695 0.6304 0.8187 1.0
Si Si1 8 0.0723 0.0284 0.8178 1.0
Si Si2 8 0.0769 0.1720 0.1769 1.0
Si Si3 8 0.0769 0.5571 0.1659 1.0
Si Si4 8 0.1194 0.6726 0.0308 1.0
Si Si5 8 0.1223 0.0637 0.0309 1.0
Si Si6 8 0.1879 0.6725 0.6856 1.0
Si Si7 8 0.1883 0.0597 0.6762 1.0
Si Si8 8 0.1907 0.1300 0.3196 1.0
Si Si9 8 0.1907 0.5296 0.3136 1.0
Si Si10 8 0.2206 0.5616 0.5361 1.0
Si Si11 8 0.2257 0.1724 0.5341 1.0
O O12 8 0.0030 0.5489 0.2077 1.0
O O13 8 0.0038 0.1516 0.2109 1.0
O O14 8 0.0788 0.5512 0.8283 1.0
O O15 8 0.0840 0.6276 0.1121 1.0
O O16 8 0.0863 0.6634 0.9231 1.0
O O17 8 0.0917 0.0019 0.0891 1.0
O O18 8 0.0951 0.0627 0.9193 1.0
O O19 8 0.0991 0.1323 0.0804 1.0
O O20 8 0.1164 0.0550 0.7288 1.0
O O21 8 0.1179 0.6591 0.7355 1.0
O O22 8 0.1247 0.1570 0.2697 1.0
O O23 8 0.1257 0.5552 0.2593 1.0
O O24 8 0.1907 0.1554 0.4310 1.0
O O25 8 0.1915 0.1301 0.6210 1.0
O O26 8 0.1919 0.5586 0.4253 1.0
O O27 8 0.1926 0.0024 0.5940 1.0
O O28 8 0.1928 0.0509 0.3249 1.0
O O29 8 0.1966 0.6542 0.0242 1.0
O O30 8 0.1977 0.6304 0.5871 1.0
O O31 8 0.2008 0.0578 0.0292 1.0
O O32 8 0.2441 0.6542 0.7637 1.0
O O33 8 0.2455 0.0556 0.7567 1.0
O O34 4 0.0764 0.2500 0.1496 1.0
O O35 4 0.1104 0.7500 0.0615 1.0
O O36 4 0.1911 0.7500 0.6527 1.0
O O37 4 0.2147 0.2500 0.5599 1.0
]
|
[0.375,0.266,0.781,0.401,0.609,0.645,0.222,0.289,0.147,0.689,0.45,0.349,0.088,0.551,0.449,0.299,0.347,0.462,0.693,0.332,1.0,0.391,0.295,0.251,0.24,0.205,0.198,0.19,0.188,0.131,0.125,0.104,0.093,0.092,0.087,0.087,0.084,0.076,0.07,0.07]
|
COD
|
2017631
|
C26H31N3O2S2
|
data_[H62C52S4N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6847]
_cell_length_b [11.3127]
_cell_length_c [12.3425]
_cell_angle_alpha [77.0400]
_cell_angle_beta [72.7890]
_cell_angle_gamma [84.9770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H31C26S2N3O2]
_chemical_formula_sum '[H62 C52 S4 N6 O4]'
_cell_volume [1258.4643]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0001 0.6892 0.6770 1.0
H H1 2 0.0041 0.6207 0.2660 1.0
H H2 2 0.0171 0.3487 0.1055 1.0
H H3 2 0.0591 0.3229 0.9048 1.0
H H4 2 0.0754 0.9127 0.0552 1.0
H H5 2 0.1081 0.7490 0.8483 1.0
H H6 2 0.1109 0.9339 0.1680 1.0
H H7 2 0.1244 0.9962 0.5181 1.0
H H8 2 0.1400 0.8961 0.6285 1.0
H H9 2 0.1422 0.6148 0.8241 1.0
H H10 2 0.1486 0.0357 0.0509 1.0
H H11 2 0.1703 0.5502 0.3696 1.0
H H12 2 0.1942 0.1086 0.6900 1.0
H H13 2 0.2034 0.9518 0.3238 1.0
H H14 2 0.2642 0.4591 0.5333 1.0
H H15 2 0.2758 0.6987 0.5958 1.0
H H16 2 0.2787 0.8239 0.3031 1.0
H H17 2 0.2802 0.9627 0.5381 1.0
H H18 2 0.2903 0.8052 0.0870 1.0
H H19 2 0.3198 0.1638 0.3239 1.0
H H20 2 0.3234 0.5530 0.9236 1.0
H H21 2 0.3274 0.1262 0.8138 1.0
H H22 2 0.3278 0.6722 0.4676 1.0
H H23 2 0.3370 0.5567 0.2966 1.0
H H24 2 0.3631 0.9348 0.0616 1.0
H H25 2 0.3637 0.9204 0.3348 1.0
H H26 2 0.3798 0.1697 0.4301 1.0
H H27 2 0.3840 0.4927 0.0936 1.0
H H28 2 0.4007 0.4766 0.6556 1.0
H H29 2 0.4068 0.7723 0.4998 1.0
H H30 2 0.4287 0.3103 0.7987 1.0
C C31 2 0.0208 0.2909 0.3956 1.0
C C32 2 0.0333 0.6406 0.0941 1.0
C C33 2 0.0648 0.7748 0.5000 1.0
C C34 2 0.0706 0.6066 0.1960 1.0
C C35 2 0.0864 0.6630 0.8799 1.0
C C36 2 0.1261 0.6232 0.9912 1.0
C C37 2 0.1392 0.3204 0.4190 1.0
C C38 2 0.1436 0.9482 0.0831 1.0
C C39 2 0.1860 0.9306 0.5465 1.0
C C40 2 0.2020 0.5528 0.1981 1.0
C C41 2 0.2069 0.8322 0.4766 1.0
C C42 2 0.2156 0.2835 0.6023 1.0
C C43 2 0.2351 0.1840 0.6840 1.0
C C44 2 0.2445 0.5179 0.3082 1.0
C C45 2 0.2570 0.5674 0.9936 1.0
C C46 2 0.2687 0.8870 0.3481 1.0
C C47 2 0.2770 0.3913 0.5911 1.0
C C48 2 0.2899 0.8909 0.0454 1.0
C C49 2 0.2932 0.5324 0.0945 1.0
C C50 2 0.3140 0.7351 0.5132 1.0
C C51 2 0.3143 0.1945 0.7566 1.0
C C52 2 0.3575 0.4017 0.6635 1.0
C C53 2 0.3750 0.3033 0.7474 1.0
C C54 2 0.3936 0.3330 0.3128 1.0
C C55 2 0.3982 0.1955 0.3451 1.0
C C56 2 0.4461 0.8533 0.8644 1.0
S S57 2 0.4200 0.2011 0.0852 1.0
S S58 2 0.4351 0.8686 0.7240 1.0
N N59 2 0.0013 0.7860 0.4162 1.0
N N60 2 0.1241 0.2748 0.5328 1.0
N N61 2 0.2612 0.3868 0.3480 1.0
O O62 2 0.3212 0.8980 0.9217 1.0
O O63 2 0.4997 0.6077 0.7397 1.0
]
|
[0.224,0.287,0.274,0.276,0.258,0.226,0.534,0.263,0.158,0.272,0.214,0.133,0.415,0.366,0.374,0.554,0.272,0.591,0.589,0.359,1.0,0.896,0.601,0.372,0.355,0.341,0.32,0.305,0.3,0.28,0.277,0.273,0.266,0.263,0.243,0.235,0.232,0.225,0.219,0.212]
|
COD
|
2238331
|
C28H25ClN8O15
|
data_[H50C56N16Cl2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1719]
_cell_length_b [8.5341]
_cell_length_c [23.5868]
_cell_angle_alpha [83.7710]
_cell_angle_beta [85.4840]
_cell_angle_gamma [74.8270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C28N8ClO15]
_chemical_formula_sum '[H50 C56 N16 Cl2 O30]'
_cell_volume [1576.0497]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0010 0.1414 0.7418 1.0
H H1 2 0.0429 0.8360 0.4054 1.0
H H2 2 0.0624 0.0166 0.3871 1.0
H H3 2 0.0630 0.3585 0.1501 1.0
H H4 2 0.0884 0.0815 0.0852 1.0
H H5 2 0.1097 0.0098 0.5809 1.0
H H6 2 0.1140 0.8110 0.6834 1.0
H H7 2 0.1142 0.7656 0.3095 1.0
H H8 2 0.1252 0.9444 0.2840 1.0
H H9 2 0.1471 0.3382 0.3184 1.0
H H10 2 0.1533 0.8868 0.7722 1.0
H H11 2 0.1640 0.6311 0.0299 1.0
H H12 2 0.1687 0.1261 0.6589 1.0
H H13 2 0.1844 0.5999 0.4814 1.0
H H14 2 0.2851 0.8536 0.6568 1.0
H H15 2 0.3281 0.1752 0.1360 1.0
H H16 2 0.3295 0.7657 0.7520 1.0
H H17 2 0.3749 0.9460 0.8265 1.0
H H18 2 0.4076 0.1482 0.3043 1.0
H H19 2 0.4078 0.7790 0.5457 1.0
H H20 2 0.4096 0.4783 0.1833 1.0
H H21 2 0.4208 0.5479 0.2761 1.0
H H22 2 0.4450 0.1320 0.8751 1.0
H H23 2 0.4842 0.6444 0.1060 1.0
H H24 2 0.4968 0.7879 0.2896 1.0
C C25 2 0.0169 0.0529 0.6084 1.0
C C26 2 0.0494 0.8722 0.2931 1.0
C C27 2 0.0832 0.3645 0.2354 1.0
C C28 2 0.1147 0.8504 0.0653 1.0
C C29 2 0.1341 0.3170 0.1812 1.0
C C30 2 0.1385 0.0057 0.0582 1.0
C C31 2 0.1834 0.7369 0.0256 1.0
C C32 2 0.1838 0.3039 0.2815 1.0
C C33 2 0.1866 0.8871 0.6841 1.0
C C34 2 0.2352 0.4283 0.5487 1.0
C C35 2 0.2353 0.0510 0.0118 1.0
C C36 2 0.2495 0.8735 0.7433 1.0
C C37 2 0.2571 0.4982 0.4944 1.0
C C38 2 0.2788 0.7848 0.9808 1.0
C C39 2 0.2907 0.2077 0.1731 1.0
C C40 2 0.3167 0.9411 0.9697 1.0
C C41 2 0.3387 0.1925 0.2729 1.0
C C42 2 0.3427 0.2769 0.5737 1.0
C C43 2 0.3884 0.4163 0.4589 1.0
C C44 2 0.3938 0.1451 0.2187 1.0
C C45 2 0.4361 0.9799 0.7908 1.0
C C46 2 0.4421 0.5740 0.1893 1.0
C C47 2 0.4475 0.6162 0.2440 1.0
C C48 2 0.4705 0.1443 0.7952 1.0
C C49 2 0.4801 0.2070 0.5336 1.0
C C50 2 0.4844 0.6731 0.1438 1.0
C C51 2 0.4921 0.7583 0.2522 1.0
C C52 2 0.4993 0.7266 0.5214 1.0
N N53 2 0.0081 0.8075 0.1132 1.0
N N54 2 0.0879 0.0551 0.6648 1.0
N N55 2 0.0961 0.5178 0.5843 1.0
N N56 2 0.2478 0.2195 0.0055 1.0
N N57 2 0.3496 0.6730 0.9367 1.0
N N58 2 0.3898 0.9401 0.4486 1.0
N N59 2 0.4132 0.4851 0.4013 1.0
N N60 2 0.4740 0.1900 0.8476 1.0
Cl Cl61 2 0.1126 0.4980 0.7530 1.0
O O62 2 0.0094 0.4417 0.6144 1.0
O O63 2 0.0327 0.3210 0.8857 1.0
O O64 2 0.0417 0.0971 0.8501 1.0
O O65 2 0.0715 0.6662 0.5821 1.0
O O66 2 0.1632 0.3125 0.0391 1.0
O O67 2 0.2565 0.9728 0.4774 1.0
O O68 2 0.2570 0.6648 0.9004 1.0
O O69 2 0.3233 0.2217 0.6240 1.0
O O70 2 0.3280 0.6227 0.3865 1.0
O O71 2 0.3330 0.0008 0.7435 1.0
O O72 2 0.3437 0.2607 0.9679 1.0
O O73 2 0.4094 0.9687 0.9264 1.0
O O74 2 0.4233 0.0273 0.4069 1.0
O O75 2 0.4787 0.5957 0.6304 1.0
O O76 2 0.4962 0.6004 0.9371 1.0
]
|
[0.295,0.26,0.299,0.238,0.303,0.313,0.309,0.25,0.244,0.248,0.348,0.324,0.259,0.349,0.286,0.492,0.42,0.328,0.275,0.308,1.0,0.728,0.631,0.54,0.533,0.482,0.47,0.46,0.404,0.394,0.372,0.37,0.361,0.34,0.328,0.304,0.28,0.276,0.273,0.271]
|
COD
|
2016204
|
C18H34CrGdN6O11
|
data_[Gd2Cr2H68C36N12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cr 1.6600 1.4000 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 [P-1]
_cell_length_a [11.0563]
_cell_length_b [11.1562]
_cell_length_c [14.2127]
_cell_angle_alpha [68.3494]
_cell_angle_beta [70.0959]
_cell_angle_gamma [66.0299]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdCrH34C18N6O11]
_chemical_formula_sum '[Gd2 Cr2 H68 C36 N12 O22]'
_cell_volume [1450.9199]
_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
[
Gd Gd0 2 0.2112 0.7246 0.2793 1.0
Cr Cr1 1 0.0000 0.5000 0.0000 1.0
Cr Cr2 1 0.5000 0.0000 0.5000 1.0
H H3 2 0.0014 0.1486 0.5513 1.0
H H4 2 0.0157 0.4297 0.7403 0.542
H H5 2 0.0373 0.0340 0.8830 1.0
H H6 2 0.0482 0.3914 0.3774 0.458
H H7 2 0.0496 0.4960 0.2640 0.458
H H8 2 0.0513 0.8624 0.8278 1.0
H H9 2 0.0686 0.3752 0.4104 0.542
H H10 2 0.0866 0.9446 0.7078 1.0
H H11 2 0.1028 0.3266 0.5486 0.458
H H12 2 0.1133 0.4484 0.6264 0.542
H H13 2 0.1208 0.0563 0.3238 1.0
H H14 2 0.1211 0.7938 0.4792 1.0
H H15 2 0.1293 0.4287 0.5885 0.458
H H16 2 0.1307 0.2868 0.7500 0.458
H H17 2 0.1354 0.1545 0.2081 1.0
H H18 2 0.1741 0.0133 0.7940 1.0
H H19 2 0.1771 0.2235 0.6354 0.542
H H20 2 0.1773 0.3980 0.4477 0.542
H H21 2 0.1822 0.2243 0.7468 0.542
H H22 2 0.1876 0.7599 0.0753 1.0
H H23 2 0.1960 0.3867 0.2464 0.542
H H24 2 0.2105 0.1847 0.6774 0.458
H H25 2 0.2149 0.6913 0.6240 1.0
H H26 2 0.2586 0.3386 0.2468 0.458
H H27 2 0.2757 0.3337 0.3561 0.458
H H28 2 0.3040 0.7898 0.0531 1.0
H H29 2 0.3045 0.7486 0.5585 1.0
H H30 2 0.3075 0.6100 0.4745 1.0
H H31 2 0.3093 0.3058 0.3142 0.542
H H32 2 0.3276 0.0429 0.2762 1.0
H H33 2 0.3403 0.0414 0.1611 1.0
H H34 2 0.3543 0.3575 0.8002 1.0
H H35 2 0.3666 0.4943 0.4369 1.0
H H36 2 0.3890 0.5134 0.8573 1.0
H H37 2 0.4147 0.5222 0.0970 1.0
H H38 2 0.4260 0.8704 0.8979 1.0
H H39 2 0.4529 0.3725 0.6862 1.0
H H40 2 0.4546 0.5673 0.7364 1.0
H H41 2 0.4566 0.1473 0.7514 1.0
H H42 2 0.4583 0.3690 0.1695 1.0
H H43 2 0.4885 0.1348 0.8573 1.0
H H44 2 0.4943 0.2022 0.0381 1.0
C C45 2 0.0315 0.6548 0.0254 1.0
C C46 2 0.0342 0.9540 0.7782 1.0
C C47 2 0.0495 0.3997 0.6759 0.542
C C48 2 0.0738 0.0420 0.8078 1.0
C C49 2 0.0795 0.3636 0.6083 0.458
C C50 2 0.0827 0.5693 0.8434 1.0
C C51 2 0.0899 0.4598 0.3253 0.458
C C52 2 0.1214 0.2500 0.7002 1.0
C C53 2 0.1330 0.4262 0.3896 0.542
C C54 2 0.1618 0.0583 0.2497 1.0
C C55 2 0.1922 0.3776 0.0238 1.0
C C56 2 0.2388 0.3941 0.2941 1.0
C C57 2 0.2989 0.0460 0.4989 1.0
C C58 2 0.2994 0.0077 0.2354 1.0
C C59 2 0.4264 0.4663 0.1679 1.0
C C60 2 0.4496 0.3287 0.7612 1.0
C C61 2 0.4518 0.9373 0.6612 1.0
C C62 2 0.4588 0.1976 0.5018 1.0
C C63 2 0.4748 0.5036 0.8035 1.0
C C64 2 0.4962 0.8220 0.2185 1.0
N N65 2 0.0580 0.7365 0.0374 1.0
N N66 2 0.1309 0.6085 0.7577 1.0
N N67 2 0.1859 0.0726 0.5029 1.0
N N68 2 0.3003 0.3136 0.0358 1.0
N N69 2 0.4262 0.9034 0.7500 1.0
N N70 2 0.4356 0.3094 0.4976 1.0
O O71 2 0.0223 0.1820 0.7494 1.0
O O72 2 0.0618 0.5681 0.3682 1.0
O O73 2 0.0845 0.8050 0.4289 1.0
O O74 2 0.1098 0.9822 0.2203 1.0
O O75 2 0.2388 0.7767 0.1020 1.0
O O76 2 0.2465 0.7199 0.5609 1.0
O O77 2 0.2990 0.4985 0.2432 1.0
O O78 2 0.3150 0.5812 0.4216 1.0
O O79 2 0.3519 0.8611 0.2652 1.0
O O80 2 0.4314 0.8577 0.9594 1.0
O O81 2 0.4652 0.6338 0.2047 1.0
]
|
[0.225,0.229,0.499,0.305,0.613,0.358,0.328,0.444,0.376,0.383,0.611,0.319,0.327,0.429,0.556,0.478,0.479,0.442,0.365,0.597,1.0,0.953,0.807,0.775,0.763,0.76,0.76,0.735,0.709,0.651,0.612,0.604,0.593,0.562,0.56,0.548,0.535,0.534,0.53,0.525]
|
COD
|
2202321
|
C38H56N4O4
|
data_[H112C76N8O8]
loop_
_atom_type_symbol
_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 [10.1995]
_cell_length_b [11.6467]
_cell_length_c [15.2060]
_cell_angle_alpha [87.1260]
_cell_angle_beta [77.1320]
_cell_angle_gamma [81.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C19(NO)2]
_chemical_formula_sum '[H112 C76 N8 O8]'
_cell_volume [1740.4484]
_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 0.0072 0.9577 0.8593 1.0
H H1 2 0.0113 0.5929 0.6026 1.0
H H2 2 0.0201 0.8232 0.7464 1.0
H H3 2 0.0458 0.3157 0.6203 1.0
H H4 2 0.0628 0.0159 0.7632 1.0
H H5 2 0.0701 0.2353 0.5342 1.0
H H6 2 0.0705 0.0843 0.3051 1.0
H H7 2 0.0724 0.7057 0.8810 1.0
H H8 2 0.0738 0.7118 0.5808 1.0
H H9 2 0.0788 0.6685 0.0360 1.0
H H10 2 0.0816 0.3544 0.8268 1.0
H H11 2 0.0987 0.5802 0.2827 1.0
H H12 2 0.1080 0.8523 0.1454 1.0
H H13 2 0.1252 0.9086 0.4888 1.0
H H14 2 0.1292 0.3562 0.5247 1.0
H H15 2 0.1349 0.8044 0.9211 1.0
H H16 2 0.1470 0.1568 0.9009 1.0
H H17 2 0.1503 0.0305 0.5987 1.0
H H18 2 0.1532 0.3333 0.9638 1.0
H H19 2 0.1534 0.8793 0.2357 1.0
H H20 2 0.1617 0.0290 0.4411 1.0
H H21 2 0.1630 0.5639 0.9734 1.0
H H22 2 0.1640 0.1912 0.1333 1.0
H H23 2 0.1654 0.4575 0.8353 1.0
H H24 2 0.1723 0.5903 0.5724 1.0
H H25 2 0.2001 0.1831 0.7236 1.0
H H26 2 0.2296 0.3758 0.6886 1.0
H H27 2 0.2325 0.8377 0.6293 1.0
H H28 2 0.2337 0.5252 0.1158 1.0
H H29 2 0.2435 0.9836 0.0621 1.0
H H30 2 0.2594 0.2184 0.2895 1.0
H H31 2 0.2721 0.7557 0.7809 1.0
H H32 2 0.2732 0.1425 0.9491 1.0
H H33 2 0.2791 0.7420 0.0382 1.0
H H34 2 0.2866 0.6203 0.8074 1.0
H H35 2 0.2921 0.8678 0.3571 1.0
H H36 2 0.2967 0.0522 0.5417 1.0
H H37 2 0.3081 0.3333 0.9117 1.0
H H38 2 0.3179 0.7331 0.4748 1.0
H H39 2 0.3289 0.0252 0.2236 1.0
H H40 2 0.3293 0.9189 0.6575 1.0
H H41 2 0.3356 0.0571 0.8026 1.0
H H42 2 0.3365 0.8912 0.1121 1.0
H H43 2 0.3394 0.5026 0.4717 1.0
H H44 2 0.3556 0.1835 0.6732 1.0
H H45 2 0.3789 0.0846 0.1272 1.0
H H46 2 0.3882 0.9471 0.3886 1.0
H H47 2 0.4013 0.7913 0.8823 1.0
H H48 2 0.4221 0.5485 0.9310 1.0
H H49 2 0.4259 0.1559 0.8099 1.0
H H50 2 0.4414 0.6562 0.5909 1.0
H H51 2 0.4585 0.3433 0.7704 1.0
H H52 2 0.4653 0.7506 0.4168 1.0
H H53 2 0.4855 0.6886 0.8176 1.0
H H54 2 0.4931 0.8769 0.5244 1.0
H H55 2 0.4933 0.6414 0.9710 1.0
C C56 2 0.0175 0.0128 0.1979 1.0
C C57 2 0.0535 0.3156 0.5549 1.0
C C58 2 0.0559 0.1116 0.2449 1.0
C C59 2 0.0761 0.6236 0.4672 1.0
C C60 2 0.0841 0.6302 0.5642 1.0
C C61 2 0.1340 0.9135 0.1782 1.0
C C62 2 0.1509 0.7216 0.9044 1.0
C C63 2 0.1606 0.6462 0.9879 1.0
C C64 2 0.1730 0.3726 0.8279 1.0
C C65 2 0.1750 0.5668 0.4052 1.0
C C66 2 0.1781 0.5480 0.3093 1.0
C C67 2 0.1837 0.1546 0.1908 1.0
C C68 2 0.1975 0.9588 0.4726 1.0
C C69 2 0.2090 0.3543 0.2220 1.0
C C70 2 0.2203 0.3101 0.9075 1.0
C C71 2 0.2337 0.9938 0.5574 1.0
C C72 2 0.2368 0.1809 0.8982 1.0
C C73 2 0.2595 0.4298 0.2804 1.0
C C74 2 0.2605 0.9563 0.1218 1.0
C C75 2 0.2698 0.3380 0.7390 1.0
C C76 2 0.2786 0.6992 0.8312 1.0
C C77 2 0.2857 0.6590 0.0216 1.0
C C78 2 0.2874 0.2061 0.7291 1.0
C C79 2 0.2999 0.8908 0.6056 1.0
C C80 2 0.3005 0.0551 0.1676 1.0
C C81 2 0.3099 0.5053 0.4131 1.0
C C82 2 0.3199 0.8941 0.4102 1.0
C C83 2 0.3219 0.5436 0.2534 1.0
C C84 2 0.3330 0.1416 0.8092 1.0
C C85 2 0.3491 0.6114 0.1665 1.0
C C86 2 0.3511 0.4015 0.3503 1.0
C C87 2 0.3833 0.7894 0.4583 1.0
C C88 2 0.4036 0.7097 0.8659 1.0
C C89 2 0.4076 0.2844 0.3823 1.0
C C90 2 0.4120 0.5161 0.3237 1.0
C C91 2 0.4124 0.6307 0.9483 1.0
C C92 2 0.4220 0.8246 0.5426 1.0
C C93 2 0.4496 0.4569 0.6746 1.0
N N94 2 0.2250 0.2417 0.2409 1.0
N N95 2 0.2863 0.5875 0.1034 1.0
N N96 2 0.4016 0.3768 0.7335 1.0
N N97 2 0.4800 0.7209 0.5869 1.0
O O98 2 0.1546 0.3992 0.1609 1.0
O O99 2 0.3466 0.2003 0.3829 1.0
O O100 2 0.3883 0.5061 0.6182 1.0
O O101 2 0.4213 0.6895 0.1577 1.0
]
|
[0.207,0.179,0.371,0.266,0.2,0.188,0.197,0.265,0.226,0.332,0.241,0.301,0.216,0.264,0.085,0.264,0.131,0.318,0.52,0.261,1.0,0.951,0.924,0.871,0.793,0.678,0.66,0.616,0.554,0.445,0.413,0.411,0.408,0.402,0.384,0.378,0.377,0.376,0.372,0.358]
|
COD
|
2222899
|
C7H7Cl2N3OS
|
data_[H56C56S8N24Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0796]
_cell_length_b [10.4316]
_cell_length_c [14.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7SN3Cl2O]
_chemical_formula_sum '[H56 C56 S8 N24 Cl16 O8]'
_cell_volume [1963.2139]
_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 0.0379 0.1617 0.8515 1.0
H H1 8 0.0931 0.4858 0.7466 1.0
H H2 8 0.1027 0.4676 0.0102 1.0
H H3 8 0.1797 0.4558 0.8063 1.0
H H4 8 0.1913 0.4266 0.1234 1.0
H H5 8 0.1976 0.0288 0.8421 1.0
H H6 8 0.2243 0.1753 0.8467 1.0
C C7 8 0.0245 0.1650 0.9138 1.0
C C8 8 0.0574 0.1503 0.0727 1.0
C C9 8 0.0680 0.1964 0.5571 1.0
C C10 8 0.0761 0.4827 0.8787 1.0
C C11 8 0.1004 0.1369 0.9893 1.0
C C12 8 0.2065 0.0989 0.9736 1.0
C C13 8 0.2370 0.0936 0.8760 1.0
S S14 8 0.0694 0.1960 0.4383 1.0
N N15 8 0.1240 0.4728 0.8004 1.0
N N16 8 0.1351 0.4630 0.9605 1.0
N N17 8 0.2347 0.4271 0.9532 1.0
Cl Cl18 8 0.1105 0.1273 0.1843 1.0
Cl Cl19 8 0.1774 0.2323 0.6257 1.0
O O20 8 0.0168 0.4917 0.1204 1.0
]
|
[0.36,0.362,0.407,0.47,0.416,0.137,0.497,0.643,0.378,0.753,0.879,0.507,0.627,0.366,0.441,0.751,0.82,0.275,0.396,0.677,1.0,0.513,0.295,0.268,0.253,0.251,0.239,0.231,0.181,0.175,0.169,0.166,0.164,0.161,0.16,0.149,0.147,0.138,0.132,0.127]
|
COD
|
2200024
|
C3H6CdO6
|
data_[Cd18H108C54O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [17.0355]
_cell_length_b [17.0355]
_cell_length_c [12.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CdH6(CO2)3]
_chemical_formula_sum '[Cd18 H108 C54 O108]'
_cell_volume [3114.8050]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 18 0.0015 0.2682 0.9836 1.0
H H1 18 0.0144 0.7835 0.3999 1.0
H H2 18 0.0226 0.2287 0.7019 1.0
H H3 18 0.0259 0.8980 0.8372 1.0
H H4 18 0.0362 0.1290 0.2650 1.0
H H5 18 0.0767 0.5085 0.0788 1.0
H H6 18 0.0861 0.5423 0.1828 1.0
C C7 18 0.0096 0.7834 0.7651 1.0
C C8 18 0.0229 0.1527 0.2008 1.0
C C9 18 0.0885 0.8939 0.1292 1.0
O O10 18 0.0167 0.7721 0.6666 1.0
O O11 18 0.0176 0.8258 0.1595 1.0
O O12 18 0.0301 0.7432 0.8356 1.0
O O13 18 0.0309 0.2524 0.6392 1.0
O O14 18 0.0615 0.5383 0.1213 1.0
O O15 18 0.1044 0.5424 0.7066 1.0
]
|
[0.648,0.829,0.404,0.313,0.53,0.881,0.544,0.484,0.879,0.724,0.833,0.897,0.752,0.962,0.842,0.983,0.194,0.392,0.797,0.724,1.0,0.708,0.594,0.541,0.533,0.513,0.502,0.455,0.45,0.428,0.42,0.42,0.419,0.414,0.388,0.386,0.361,0.351,0.345,0.332]
|
COD
|
2203104
|
C13H11NO5S
|
data_[H44C52S4N4O20]
loop_
_atom_type_symbol
_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 [9.2127]
_cell_length_b [12.9944]
_cell_length_c [13.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13SNO5]
_chemical_formula_sum '[H44 C52 S4 N4 O20]'
_cell_volume [1265.6101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.2245 0.5540 1.0
H H1 4 0.0395 0.2464 0.2753 1.0
H H2 4 0.0616 0.6825 0.6176 1.0
H H3 4 0.1700 0.0090 0.0230 1.0
H H4 4 0.2360 0.0327 0.9460 1.0
H H5 4 0.2773 0.0068 0.5188 1.0
H H6 4 0.3178 0.6167 0.3858 1.0
H H7 4 0.3540 0.0498 0.0950 1.0
H H8 4 0.3982 0.6252 0.7142 1.0
H H9 4 0.4322 0.7155 0.9192 1.0
H H10 4 0.4827 0.2084 0.2512 1.0
C C11 4 0.0052 0.2466 0.9079 1.0
C C12 4 0.0414 0.2015 0.5101 1.0
C C13 4 0.0656 0.2140 0.3448 1.0
C C14 4 0.1432 0.1109 0.5493 1.0
C C15 4 0.1638 0.1214 0.3856 1.0
C C16 4 0.2055 0.0683 0.4889 1.0
C C17 4 0.2729 0.0056 0.0232 1.0
C C18 4 0.3482 0.6020 0.5462 1.0
C C19 4 0.3593 0.6505 0.4601 1.0
C C20 4 0.4076 0.6561 0.6544 1.0
C C21 4 0.4275 0.7499 0.4804 1.0
C C22 4 0.4770 0.7445 0.1768 1.0
C C23 4 0.4857 0.6995 0.0889 1.0
S S24 4 0.2378 0.0696 0.3046 1.0
N N25 4 0.1856 0.0557 0.6593 1.0
O O26 4 0.1303 0.0932 0.7127 1.0
O O27 4 0.1453 0.1234 0.1881 1.0
O O28 4 0.2342 0.5398 0.8067 1.0
O O29 4 0.2730 0.5252 0.1908 1.0
O O30 4 0.4556 0.0954 0.3952 1.0
]
|
[0.317,0.275,0.251,0.67,0.246,0.305,0.576,0.259,0.65,0.22,0.427,0.603,0.332,0.178,0.316,0.239,0.687,0.205,0.655,0.214,1.0,0.524,0.372,0.344,0.298,0.281,0.266,0.239,0.237,0.221,0.212,0.211,0.202,0.176,0.174,0.169,0.165,0.164,0.159,0.152]
|
COD
|
2011539
|
C22H22N2O6
|
data_[H43.368C44N4O12.0]
loop_
_atom_type_symbol
_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 [11.5050]
_cell_length_b [5.2980]
_cell_length_c [19.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H43.368C44N4O12.0]
_chemical_formula_sum '[H43.368 C44 N4 O12.0]'
_cell_volume [1026.6815]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0160 0.7380 0.4740 0.921
H H1 4 0.1220 0.5180 0.8400 1.0
H H2 4 0.1230 0.0390 0.8620 0.921
H H3 4 0.1800 0.6980 0.8050 1.0
H H4 4 0.2250 0.0550 0.6960 1.0
H H5 4 0.2370 0.6000 0.0880 1.0
H H6 4 0.3030 0.5490 0.7480 1.0
H H7 4 0.3220 0.5940 0.0040 1.0
H H8 4 0.4460 0.5390 0.6960 1.0
H H9 4 0.4640 0.0420 0.8850 1.0
H H10 4 0.4720 0.2320 0.5150 1.0
C C11 4 0.0047 0.1120 0.9887 0.079
C C12 4 0.0136 0.5564 0.4753 0.921
C C13 4 0.0427 0.0894 0.9214 0.921
C C14 4 0.0480 0.1940 0.9330 0.079
C C15 4 0.1987 0.1589 0.2887 1.0
C C16 4 0.2660 0.1139 0.2433 1.0
C C17 4 0.2691 0.2074 0.6976 1.0
C C18 4 0.2975 0.0326 0.5921 1.0
C C19 4 0.3303 0.2190 0.6486 1.0
C C20 4 0.3500 0.0384 0.5428 1.0
C C21 4 0.4201 0.0924 0.1564 1.0
C C22 4 0.4378 0.2263 0.5511 1.0
C C23 4 0.4741 0.0901 0.1079 1.0
N N24 4 0.1682 0.5418 0.8162 1.0
O O25 4 0.0090 0.1100 0.3960 0.079
O O26 4 0.0172 0.1906 0.4052 0.921
O O27 4 0.1015 0.5534 0.3935 0.921
O O28 4 0.1050 0.0040 0.9180 0.079
O O29 4 0.1734 0.1242 0.8006 1.0
]
|
[0.977,0.923,0.896,0.571,0.755,0.928,0.841,0.585,0.606,0.744,0.928,0.701,0.827,0.665,0.862,0.941,0.825,0.99,0.845,0.951,1.0,0.987,0.987,0.974,0.974,0.974,0.974,0.961,0.961,0.961,0.961,0.947,0.947,0.947,0.934,0.934,0.934,0.934,0.934,0.921]
|
COD
|
2022655
|
C14H32Cl6Fe2N4
|
data_[Fe8H128C56N16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3512]
_cell_length_b [6.4815]
_cell_length_c [18.0490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH16C7N2Cl3]
_chemical_formula_sum '[Fe8 H128 C56 N16 Cl24]'
_cell_volume [2341.2732]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2050 0.7500 0.0197
Fe Fe1 4 0.0000 0.2872 0.2500 0.9803
Fe Fe2 4 0.2500 0.2500 0.0000 1.0
H H3 8 0.0046 0.2489 0.0256 1.0
H H4 8 0.0208 0.3753 0.9549 1.0
H H5 8 0.0236 0.1285 0.9550 1.0
H H6 8 0.0874 0.0622 0.1065 1.0
H H7 8 0.0902 0.4119 0.8792 1.0
H H8 8 0.1136 0.3903 0.0529 1.0
H H9 8 0.1240 0.0486 0.5463 1.0
H H10 8 0.1351 0.4347 0.4374 1.0
H H11 8 0.1408 0.1420 0.9385 1.0
H H12 8 0.1540 0.0370 0.7210 1.0
H H13 8 0.1818 0.4426 0.3288 1.0
H H14 8 0.1827 0.3097 0.8290 1.0
H H15 8 0.1908 0.2008 0.6761 1.0
H H16 8 0.1936 0.2362 0.1531 1.0
H H17 8 0.2339 0.0404 0.7325 1.0
H H18 8 0.2410 0.0580 0.5698 1.0
C C19 8 0.0321 0.2525 0.9863 1.0
C C20 8 0.1057 0.2600 0.0229 1.0
C C21 8 0.1234 0.0783 0.0767 1.0
C C22 8 0.1350 0.4320 0.9106 1.0
C C23 8 0.1873 0.4338 0.8616 1.0
C C24 8 0.1899 0.0939 0.1313 1.0
C C25 8 0.1924 0.0599 0.6960 1.0
N N26 8 0.1499 0.2619 0.9656 1.0
N N27 8 0.2460 0.0638 0.0893 1.0
Cl Cl28 8 0.0545 0.4350 0.6987 0.0197
Cl Cl29 8 0.0568 0.0190 0.3227 0.0197
Cl Cl30 8 0.0637 0.4829 0.1935 0.9803
Cl Cl31 8 0.0640 0.0928 0.3331 0.9803
Cl Cl32 8 0.2485 0.4649 0.5728 1.0
]
|
[0.226,0.484,0.6,0.347,0.324,0.53,0.833,0.891,0.237,0.515,0.518,0.666,0.926,0.801,0.931,0.843,0.99,0.281,0.676,0.484,1.0,0.97,0.956,0.759,0.746,0.699,0.584,0.536,0.488,0.464,0.447,0.426,0.375,0.37,0.345,0.339,0.332,0.331,0.326,0.287]
|
COD
|
2242915
|
C23H15NO3
|
data_[H60C92N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8204]
_cell_length_b [3.9364]
_cell_length_c [40.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C23NO3]
_chemical_formula_sum '[H60 C92 N4 O12]'
_cell_volume [1706.2992]
_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 0.0269 0.7140 0.7292 1.0
H H1 4 0.0636 0.1987 0.5111 1.0
H H2 4 0.0749 0.7460 0.8761 1.0
H H3 4 0.1239 0.1401 0.9606 1.0
H H4 4 0.1260 0.2449 0.1489 1.0
H H5 4 0.1765 0.0128 0.2017 1.0
H H6 4 0.1936 0.1626 0.2679 1.0
H H7 4 0.2055 0.0810 0.9149 1.0
H H8 4 0.3283 0.7002 0.1576 1.0
H H9 4 0.3775 0.5890 0.5598 1.0
H H10 4 0.3828 0.5086 0.2120 1.0
H H11 4 0.3855 0.7063 0.8901 1.0
H H12 4 0.4140 0.0136 0.2645 1.0
H H13 4 0.4338 0.7306 0.0097 1.0
H H14 4 0.4725 0.5662 0.6285 1.0
C C15 4 0.0048 0.6207 0.7081 1.0
C C16 4 0.0565 0.6557 0.3551 1.0
C C17 4 0.0635 0.1530 0.1599 1.0
C C18 4 0.0939 0.0133 0.1917 1.0
C C19 4 0.1232 0.1217 0.8064 1.0
C C20 4 0.1392 0.1904 0.0106 1.0
C C21 4 0.1551 0.5116 0.3395 1.0
C C22 4 0.1747 0.0916 0.9805 1.0
C C23 4 0.2152 0.1257 0.0397 1.0
C C24 4 0.2156 0.2487 0.2893 1.0
C C25 4 0.2745 0.5611 0.4159 1.0
C C26 4 0.2818 0.5076 0.3541 1.0
C C27 4 0.2866 0.5810 0.4799 1.0
C C28 4 0.3204 0.6376 0.3880 1.0
C C29 4 0.3264 0.5453 0.5399 1.0
C C30 4 0.3311 0.6979 0.4482 1.0
C C31 4 0.3404 0.2438 0.3033 1.0
C C32 4 0.3599 0.6495 0.5099 1.0
C C33 4 0.3747 0.1290 0.8363 1.0
C C34 4 0.4109 0.7144 0.1674 1.0
C C35 4 0.4357 0.1017 0.2859 1.0
C C36 4 0.4438 0.5937 0.2001 1.0
C C37 4 0.4973 0.6487 0.6499 1.0
N N38 4 0.1793 0.2492 0.0713 1.0
O O39 4 0.0772 0.1119 0.5705 1.0
O O40 4 0.2506 0.2145 0.0965 1.0
O O41 4 0.4171 0.5952 0.9499 1.0
]
|
[0.143,0.515,0.098,0.521,0.525,0.3,0.197,0.147,0.522,0.522,0.522,0.274,0.206,0.535,0.341,0.522,0.281,0.529,0.503,0.27,1.0,0.786,0.523,0.507,0.466,0.409,0.405,0.369,0.278,0.272,0.27,0.26,0.258,0.22,0.193,0.187,0.179,0.168,0.156,0.15]
|
COD
|
2219549
|
C23H21GaN4O14
|
data_[Ga2H42C46N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6434]
_cell_length_b [11.8582]
_cell_length_c [13.7907]
_cell_angle_alpha [65.7151]
_cell_angle_beta [80.0391]
_cell_angle_gamma [86.9150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GaH21C23(N2O7)2]
_chemical_formula_sum '[Ga2 H42 C46 N8 O28]'
_cell_volume [1268.7460]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.3017 0.1855 0.7630 1.0
H H1 2 0.0005 0.6347 0.5937 1.0
H H2 2 0.0440 0.3471 0.9324 1.0
H H3 2 0.0525 0.1012 0.3100 1.0
H H4 2 0.0905 0.1566 0.4452 1.0
H H5 2 0.0981 0.9620 0.3808 1.0
H H6 2 0.1050 0.2816 0.1072 1.0
H H7 2 0.1156 0.7417 0.5061 1.0
H H8 2 0.1330 0.8255 0.0976 1.0
H H9 2 0.1436 0.5400 0.7993 1.0
H H10 2 0.1600 0.5548 0.4658 1.0
H H11 2 0.1760 0.9151 0.5644 1.0
H H12 2 0.1770 0.0268 0.6012 1.0
H H13 2 0.2365 0.0977 0.4152 1.0
H H14 2 0.2484 0.8931 0.2077 1.0
H H15 2 0.3690 0.5445 0.3365 1.0
H H16 2 0.3880 0.0826 0.1328 1.0
H H17 2 0.3953 0.5408 0.1367 1.0
H H18 2 0.4040 0.7317 0.9227 1.0
H H19 2 0.4444 0.6131 0.6139 1.0
H H20 2 0.4715 0.0321 0.4851 0.5
H H21 2 0.4728 0.8678 0.6296 1.0
H H22 2 0.4838 0.0384 0.3297 0.5
C C23 2 0.0474 0.0373 0.3845 1.0
C C24 2 0.0948 0.3834 0.6866 1.0
C C25 2 0.1079 0.3974 0.9488 1.0
C C26 2 0.1227 0.9921 0.5617 1.0
C C27 2 0.1425 0.9561 0.8706 1.0
C C28 2 0.1440 0.3587 0.0517 1.0
C C29 2 0.1666 0.5108 0.8704 1.0
C C30 2 0.1901 0.9018 0.0677 1.0
C C31 2 0.2083 0.9768 0.9579 1.0
C C32 2 0.2184 0.3980 0.5889 1.0
C C33 2 0.2334 0.4899 0.4846 1.0
C C34 2 0.2388 0.4352 0.0720 1.0
C C35 2 0.2588 0.9426 0.1325 1.0
C C36 2 0.2601 0.5807 0.8984 1.0
C C37 2 0.2833 0.3955 0.1817 1.0
C C38 2 0.3288 0.7031 0.8167 1.0
C C39 2 0.3422 0.0546 0.0886 1.0
C C40 2 0.3562 0.1242 0.9778 1.0
C C41 2 0.3584 0.4842 0.4088 1.0
C C42 2 0.4399 0.2482 0.9089 1.0
C C43 2 0.4444 0.8002 0.4017 1.0
C C44 2 0.4485 0.3040 0.5434 1.0
C C45 2 0.4691 0.3907 0.4375 1.0
N N46 2 0.1327 0.0829 0.4471 1.0
N N47 2 0.2894 0.0824 0.9185 1.0
N N48 2 0.2962 0.5446 0.9973 1.0
N N49 2 0.3236 0.3093 0.6130 1.0
O O50 2 0.0057 0.5367 0.3199 1.0
O O51 2 0.0126 0.7138 0.5322 1.0
O O52 2 0.0628 0.8639 0.8947 1.0
O O53 2 0.1096 0.2862 0.7716 1.0
O O54 2 0.1776 0.0442 0.7752 1.0
O O55 2 0.2329 0.3010 0.2568 1.0
O O56 2 0.3112 0.7436 0.7232 1.0
O O57 2 0.3151 0.8098 0.4513 1.0
O O58 2 0.3852 0.4691 0.1916 1.0
O O59 2 0.4136 0.7650 0.8509 1.0
O O60 2 0.4303 0.2896 0.8091 1.0
O O61 2 0.4459 0.0981 0.4270 0.5
O O62 2 0.4588 0.0692 0.3846 0.5
O O63 2 0.4900 0.7005 0.0492 1.0
O O64 2 0.4997 0.8711 0.3032 1.0
]
|
[0.294,0.316,0.606,0.447,0.186,0.228,0.625,0.343,0.623,0.197,0.42,0.28,0.451,0.512,0.263,0.474,0.534,0.271,0.985,0.151,1.0,0.458,0.256,0.255,0.21,0.209,0.206,0.181,0.18,0.17,0.166,0.165,0.152,0.143,0.141,0.136,0.135,0.134,0.127,0.125]
|
COD
|
2017754
|
C22H18N4O8
|
data_[H36C44N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5167]
_cell_length_b [5.9729]
_cell_length_c [18.2602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C11(NO2)2]
_chemical_formula_sum '[H36 C44 N8 O16]'
_cell_volume [1104.2248]
_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 0.0219 0.1209 0.1738 1.0
H H1 4 0.0782 0.1867 0.0630 1.0
H H2 4 0.1269 0.2467 0.9626 1.0
H H3 4 0.1819 0.1781 0.3525 1.0
H H4 4 0.2000 0.6120 0.2740 1.0
H H5 4 0.2327 0.7418 0.6641 1.0
H H6 4 0.3998 0.1766 0.2486 1.0
H H7 4 0.4648 0.0742 0.5585 1.0
H H8 4 0.4987 0.1510 0.1513 1.0
C C9 4 0.0090 0.7490 0.3544 1.0
C C10 4 0.0181 0.5226 0.9638 1.0
C C11 4 0.0249 0.2109 0.5792 1.0
C C12 4 0.0962 0.1227 0.4359 1.0
C C13 4 0.1290 0.0781 0.3700 1.0
C C14 4 0.2857 0.6353 0.1617 1.0
C C15 4 0.3067 0.0306 0.7166 1.0
C C16 4 0.3452 0.6141 0.1035 1.0
C C17 4 0.3861 0.2114 0.7119 1.0
C C18 4 0.4253 0.0641 0.5982 1.0
C C19 4 0.4449 0.2270 0.6535 1.0
N N20 4 0.0858 0.6079 0.8302 1.0
N N21 4 0.3180 0.7149 0.5438 1.0
O O22 4 0.1187 0.6496 0.7665 1.0
O O23 4 0.2358 0.5744 0.5439 1.0
O O24 4 0.2511 0.0219 0.7754 1.0
O O25 4 0.3763 0.7214 0.4955 1.0
]
|
[0.373,0.351,0.356,0.351,0.699,0.404,0.506,0.124,0.268,0.785,0.523,0.216,0.336,0.517,0.207,0.604,0.273,0.555,0.857,0.519,1.0,0.78,0.587,0.372,0.223,0.208,0.203,0.161,0.157,0.155,0.15,0.15,0.147,0.14,0.124,0.12,0.111,0.111,0.098,0.094]
|
COD
|
2014397
|
C10H10N2O5
|
data_[H40C40N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6765]
_cell_length_b [19.7961]
_cell_length_c [9.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C10N2O5]
_chemical_formula_sum '[H40 C40 N8 O20]'
_cell_volume [1098.2470]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0237 0.5872 0.5577 1.0
H H1 4 0.0280 0.6259 0.4083 1.0
H H2 4 0.0927 0.6986 0.6284 1.0
H H3 4 0.1479 0.0326 0.4660 1.0
H H4 4 0.3057 0.6579 0.7284 1.0
H H5 4 0.3183 0.2292 0.5146 1.0
H H6 4 0.3187 0.0022 0.8918 1.0
H H7 4 0.3534 0.0160 0.3159 1.0
H H8 4 0.3905 0.7191 0.2273 1.0
H H9 4 0.4532 0.6037 0.2298 1.0
C C10 4 0.1177 0.6111 0.5169 1.0
C C11 4 0.2111 0.6724 0.6207 1.0
C C12 4 0.2191 0.1320 0.5037 1.0
C C13 4 0.2248 0.0681 0.4459 1.0
C C14 4 0.2875 0.5635 0.5109 1.0
C C15 4 0.3293 0.1864 0.4762 1.0
C C16 4 0.3392 0.7166 0.5544 1.0
C C17 4 0.3478 0.0586 0.3576 1.0
C C18 4 0.4565 0.1753 0.3900 1.0
C C19 4 0.4634 0.1111 0.3298 1.0
N N20 4 0.0921 0.1432 0.6014 1.0
N N21 4 0.4206 0.7272 0.1417 1.0
O O22 4 0.0117 0.5963 0.8777 1.0
O O23 4 0.0969 0.1992 0.6589 1.0
O O24 4 0.2185 0.5228 0.3878 1.0
O O25 4 0.3640 0.7019 0.4321 1.0
O O26 4 0.4736 0.5614 0.6148 1.0
]
|
[0.333,0.099,0.189,0.344,0.248,0.332,0.706,0.241,0.199,0.702,0.362,0.376,0.564,0.723,0.464,0.492,0.419,0.708,0.464,0.684,1.0,0.406,0.299,0.184,0.168,0.14,0.133,0.133,0.119,0.115,0.113,0.111,0.106,0.098,0.098,0.093,0.088,0.086,0.074,0.073]
|
COD
|
2235551
|
C36H27Cl8Cu2N4O4
|
data_[Cu8H108C144N16Cl32O16]
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 [Pca2_1]
_cell_length_a [26.6927]
_cell_length_b [7.7775]
_cell_length_c [18.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Cu2H27C36N4(Cl2O)4]
_chemical_formula_sum '[Cu8 H108 C144 N16 Cl32 O16]'
_cell_volume [3875.7098]
_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 0.1274 0.1682 0.0069 1.0
Cu Cu1 4 0.1627 0.5820 0.9957 1.0
H H2 4 0.0036 0.0428 0.0880 1.0
H H3 4 0.0307 0.5975 0.7895 1.0
H H4 4 0.0490 0.9340 0.2988 1.0
H H5 4 0.0494 0.0785 0.1756 1.0
H H6 4 0.0612 0.7461 0.1713 1.0
H H7 4 0.0629 0.9999 0.5099 1.0
H H8 4 0.0648 0.4601 0.4516 1.0
H H9 4 0.0798 0.7788 0.0930 1.0
H H10 4 0.0973 0.1940 0.1675 1.0
H H11 4 0.1072 0.5111 0.1357 1.0
H H12 4 0.1111 0.6963 0.5253 1.0
H H13 4 0.1169 0.5974 0.8060 1.0
H H14 4 0.1205 0.9313 0.2167 1.0
H H15 4 0.1368 0.6036 0.1972 1.0
H H16 4 0.1424 0.9276 0.8679 1.0
H H17 4 0.1456 0.9511 0.1413 1.0
H H18 4 0.1554 0.2217 0.8471 1.0
H H19 4 0.1652 0.9623 0.7920 1.0
H H20 4 0.1764 0.2078 0.5105 1.0
H H21 4 0.1986 0.2889 0.7193 1.0
H H22 4 0.2070 0.7873 0.6853 1.0
H H23 4 0.2094 0.6990 0.1785 1.0
H H24 4 0.2131 0.1879 0.8406 1.0
H H25 4 0.2170 0.5809 0.8140 1.0
H H26 4 0.2246 0.8507 0.9085 1.0
H H27 4 0.2415 0.1826 0.4304 1.0
H H28 4 0.2433 0.8669 0.8293 1.0
C C29 4 0.0076 0.5279 0.9820 1.0
C C30 4 0.0079 0.0681 0.9797 1.0
C C31 4 0.0149 0.1036 0.8521 1.0
C C32 4 0.0224 0.4318 0.3633 1.0
C C33 4 0.0251 0.5804 0.8381 1.0
C C34 4 0.0265 0.0699 0.0522 1.0
C C35 4 0.0319 0.4554 0.4350 1.0
C C36 4 0.0347 0.9337 0.3442 1.0
C C37 4 0.0392 0.1077 0.9208 1.0
C C38 4 0.0432 0.9723 0.4704 1.0
C C39 4 0.0581 0.5369 0.9595 1.0
C C40 4 0.0638 0.9709 0.4032 1.0
C C41 4 0.0662 0.5672 0.8857 1.0
C C42 4 0.0809 0.0905 0.1504 1.0
C C43 4 0.0907 0.7679 0.1423 1.0
C C44 4 0.1138 0.9362 0.1657 1.0
C C45 4 0.1151 0.5911 0.8557 1.0
C C46 4 0.1254 0.6148 0.1481 1.0
C C47 4 0.1436 0.6947 0.5433 1.0
C C48 4 0.1532 0.7505 0.6124 1.0
C C49 4 0.1723 0.9657 0.8430 1.0
C C50 4 0.1791 0.2535 0.6154 1.0
C C51 4 0.1820 0.6377 0.5021 1.0
C C52 4 0.1826 0.1496 0.8639 1.0
C C53 4 0.1981 0.2208 0.5491 1.0
C C54 4 0.2004 0.6540 0.8455 1.0
C C55 4 0.2009 0.7489 0.6389 1.0
C C56 4 0.2107 0.6746 0.1297 1.0
C C57 4 0.2114 0.2690 0.6737 1.0
C C58 4 0.2146 0.8383 0.8588 1.0
C C59 4 0.2162 0.2284 0.0951 1.0
C C60 4 0.2326 0.6340 0.5258 1.0
C C61 4 0.2337 0.1856 0.9653 1.0
C C62 4 0.2379 0.2550 0.1637 1.0
C C63 4 0.2409 0.6895 0.5963 1.0
C C64 4 0.2497 0.2066 0.5385 1.0
N N65 4 0.0715 0.1052 0.0728 1.0
N N66 4 0.1564 0.6048 0.8893 1.0
N N67 4 0.1694 0.6318 0.1004 1.0
N N68 4 0.1880 0.1706 0.9429 1.0
Cl Cl69 4 0.0048 0.5067 0.5719 1.0
Cl Cl70 4 0.0510 0.1471 0.7771 1.0
Cl Cl71 4 0.0721 0.4158 0.3026 1.0
Cl Cl72 4 0.1036 0.8183 0.6659 1.0
Cl Cl73 4 0.1153 0.2820 0.6274 1.0
Cl Cl74 4 0.1269 0.0191 0.3911 1.0
Cl Cl75 4 0.1698 0.5616 0.4160 1.0
Cl Cl76 4 0.1982 0.2774 0.2367 1.0
O O77 4 0.0859 0.1451 0.9248 1.0
O O78 4 0.0945 0.5174 0.0058 1.0
O O79 4 0.1678 0.2300 0.0874 1.0
O O80 4 0.2329 0.5760 0.9837 1.0
]
|
[0.128,0.128,0.165,0.275,0.074,0.074,0.169,0.169,0.18,0.18,0.203,0.606,0.606,0.315,0.315,0.297,0.257,0.257,0.297,0.587,1.0,0.961,0.806,0.787,0.753,0.748,0.713,0.707,0.607,0.59,0.456,0.415,0.405,0.34,0.337,0.306,0.304,0.298,0.297,0.286]
|
COD
|
2240802
|
C13H13N3O3
|
data_[H104C104N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.4235]
_cell_length_b [6.1033]
_cell_length_c [16.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C13(NO)3]
_chemical_formula_sum '[H104 C104 N24 O24]'
_cell_volume [2497.9636]
_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 0.0349 0.3001 0.3502 1.0
H H1 8 0.0584 0.4966 0.0633 1.0
H H2 8 0.1002 0.1529 0.9750 1.0
H H3 8 0.1133 0.4445 0.3861 1.0
H H4 8 0.1333 0.3651 0.7773 1.0
H H5 8 0.1462 0.0109 0.5367 1.0
H H6 8 0.1540 0.1022 0.9566 1.0
H H7 8 0.1580 0.2661 0.3874 1.0
H H8 8 0.1594 0.3652 0.4761 1.0
H H9 8 0.1729 0.2333 0.2132 1.0
H H10 8 0.2146 0.3899 0.0897 1.0
H H11 8 0.2217 0.3938 0.8871 1.0
H H12 8 0.2390 0.2969 0.6765 1.0
C C13 8 0.0011 0.0284 0.3718 1.0
C C14 8 0.0041 0.1940 0.6053 1.0
C C15 8 0.0456 0.1654 0.3805 1.0
C C16 8 0.0539 0.1170 0.1740 1.0
C C17 8 0.0824 0.3896 0.5949 1.0
C C18 8 0.1271 0.0402 0.9771 1.0
C C19 8 0.1354 0.3195 0.4175 1.0
C C20 8 0.1452 0.0627 0.7361 1.0
C C21 8 0.1592 0.2498 0.7869 1.0
C C22 8 0.1828 0.1066 0.2487 1.0
C C23 8 0.2117 0.2664 0.8519 1.0
C C24 8 0.2351 0.0880 0.3141 1.0
C C25 8 0.2496 0.0981 0.8657 1.0
N N26 8 0.0617 0.2302 0.6317 1.0
N N27 8 0.0917 0.0382 0.6680 1.0
N N28 8 0.0988 0.1437 0.4221 1.0
O O29 8 0.0289 0.3407 0.9291 1.0
O O30 8 0.0683 0.2902 0.2130 1.0
O O31 8 0.1295 0.3930 0.6004 1.0
]
|
[0.725,0.556,0.404,0.59,0.59,0.255,0.725,0.498,0.529,0.335,0.497,0.725,0.219,0.347,0.556,0.779,0.202,0.311,0.684,0.684,1.0,0.852,0.649,0.611,0.597,0.43,0.251,0.232,0.222,0.217,0.187,0.185,0.173,0.161,0.161,0.158,0.156,0.138,0.134,0.131]
|
COD
|
2103320
|
C27H50O10
|
data_[H184C108O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.2930]
_cell_length_b [14.2020]
_cell_length_c [18.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H46C27O10]
_chemical_formula_sum '[H184 C108 O40]'
_cell_volume [3002.5336]
_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 0.0004 0.6272 0.0053 1.0
H H1 4 0.0031 0.5204 0.5669 1.0
H H2 4 0.0055 0.2517 0.2573 1.0
H H3 4 0.0068 0.7616 0.7973 1.0
H H4 4 0.0144 0.5721 0.2101 1.0
H H5 4 0.0165 0.9856 0.7539 1.0
H H6 4 0.0215 0.0136 0.6730 1.0
H H7 4 0.0245 0.6000 0.4607 1.0
H H8 4 0.0252 0.4504 0.0695 1.0
H H9 4 0.0377 0.9248 0.9671 1.0
H H10 4 0.0452 0.7254 0.0324 1.0
H H11 4 0.0562 0.3630 0.9606 1.0
H H12 4 0.0582 0.8311 0.3546 1.0
H H13 4 0.0663 0.2021 0.6476 1.0
H H14 4 0.0696 0.6834 0.8427 1.0
H H15 4 0.0700 0.4270 0.5857 1.0
H H16 4 0.0715 0.6344 0.0770 1.0
H H17 4 0.0789 0.7168 0.1808 1.0
H H18 4 0.0933 0.6262 0.3445 1.0
H H19 4 0.0957 0.5279 0.7835 1.0
H H20 4 0.0963 0.8777 0.1559 1.0
H H21 4 0.0977 0.1121 0.2502 1.0
H H22 4 0.1036 0.2930 0.5303 1.0
H H23 4 0.1044 0.6462 0.7040 1.0
H H24 4 0.1309 0.9437 0.2821 1.0
H H25 4 0.1314 0.0073 0.4950 1.0
H H26 4 0.1407 0.3396 0.1801 1.0
H H27 4 0.1544 0.4057 0.1731 1.0
H H28 4 0.1609 0.5297 0.3450 1.0
H H29 4 0.1631 0.4906 0.9279 1.0
H H30 4 0.1662 0.1003 0.8634 1.0
H H31 4 0.1730 0.9082 0.4679 1.0
H H32 4 0.1734 0.0107 0.8147 1.0
H H33 4 0.1815 0.1982 0.7655 1.0
H H34 4 0.1903 0.3062 0.2879 1.0
H H35 4 0.1934 0.7538 0.4192 1.0
H H36 4 0.2022 0.3515 0.8676 1.0
H H37 4 0.2026 0.5777 0.5444 1.0
H H38 4 0.2046 0.1125 0.7150 1.0
H H39 4 0.2101 0.1028 0.3450 1.0
H H40 4 0.2124 0.1595 0.4985 1.0
H H41 4 0.2187 0.3952 0.4203 1.0
H H42 4 0.2257 0.7856 0.9359 1.0
H H43 4 0.2303 0.5188 0.0431 1.0
H H44 4 0.2381 0.3200 0.5296 1.0
H H45 4 0.2460 0.0033 0.9566 1.0
C C46 4 0.0021 0.2173 0.3020 1.0
C C47 4 0.0023 0.2006 0.6814 1.0
C C48 4 0.0108 0.5298 0.7812 1.0
C C49 4 0.0148 0.6652 0.0468 1.0
C C50 4 0.0293 0.1284 0.7393 1.0
C C51 4 0.0294 0.4607 0.5487 1.0
C C52 4 0.0391 0.9040 0.1262 1.0
C C53 4 0.0503 0.1168 0.2932 1.0
C C54 4 0.0520 0.5455 0.4332 1.0
C C55 4 0.0546 0.3522 0.3924 1.0
C C56 4 0.0548 0.0008 0.1013 1.0
C C57 4 0.0852 0.2596 0.3570 1.0
C C58 4 0.1014 0.1790 0.4120 1.0
C C59 4 0.1135 0.4768 0.4858 1.0
C C60 4 0.1146 0.9929 0.3864 1.0
C C61 4 0.1275 0.0956 0.3602 1.0
C C62 4 0.1356 0.5820 0.3746 1.0
C C63 4 0.1452 0.3833 0.4467 1.0
C C64 4 0.1607 0.1330 0.7567 1.0
C C65 4 0.1655 0.9259 0.3282 1.0
C C66 4 0.1718 0.3020 0.4995 1.0
C C67 4 0.1737 0.9746 0.4581 1.0
C C68 4 0.1926 0.4373 0.9559 1.0
C C69 4 0.2011 0.2080 0.4626 1.0
C C70 4 0.2013 0.0749 0.8203 1.0
C C71 4 0.2259 0.5256 0.5139 1.0
C C72 4 0.2441 0.6303 0.4063 1.0
O O73 4 0.0092 0.4687 0.1099 1.0
O O74 4 0.0212 0.7479 0.5660 0.5
O O75 4 0.0330 0.6507 0.6969 1.0
O O76 4 0.0411 0.8062 0.6076 0.5
O O77 4 0.0945 0.3927 0.9902 1.0
O O78 4 0.1288 0.8313 0.3444 1.0
O O79 4 0.1316 0.2468 0.0992 0.4
O O80 4 0.1453 0.0449 0.1128 1.0
O O81 4 0.1986 0.2745 0.3242 1.0
O O82 4 0.2003 0.3686 0.1921 1.0
O O83 4 0.2132 0.7114 0.4465 1.0
O O84 4 0.2176 0.2267 0.0843 0.6
]
|
[0.18,0.136,0.182,0.21,0.188,0.268,0.153,0.153,0.148,0.442,0.298,0.195,0.195,0.354,0.338,0.174,0.232,0.232,0.523,0.215,1.0,0.598,0.527,0.526,0.385,0.372,0.359,0.358,0.298,0.297,0.272,0.269,0.268,0.221,0.207,0.202,0.201,0.201,0.187,0.186]
|
COD
|
2011568
|
C63H84O4PSm
|
data_[Sm4P4H336C252O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6820]
_cell_length_b [38.1680]
_cell_length_c [14.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmPH84C63O4]
_chemical_formula_sum '[Sm4 P4 H336 C252 O16]'
_cell_volume [5862.5281]
_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
[
Sm Sm0 4 0.1277 0.1276 0.2247 1.0
P P1 4 0.3388 0.1201 0.0861 1.0
H H2 4 0.0006 0.5153 0.5904 1.0
H H3 4 0.0152 0.6063 0.4946 1.0
H H4 4 0.0178 0.7062 0.2900 1.0
H H5 4 0.0213 0.2458 0.2224 1.0
H H6 4 0.0297 0.7163 0.9277 1.0
H H7 4 0.0518 0.1831 0.7986 1.0
H H8 4 0.0549 0.2240 0.9959 1.0
H H9 4 0.0643 0.0539 0.1398 1.0
H H10 4 0.0715 0.5702 0.5448 1.0
H H11 4 0.0726 0.0194 0.6950 1.0
H H12 4 0.0730 0.6357 0.2177 1.0
H H13 4 0.0746 0.1446 0.5077 1.0
H H14 4 0.0756 0.0264 0.8479 1.0
H H15 4 0.0902 0.6034 0.6131 1.0
H H16 4 0.0973 0.1999 0.0920 1.0
H H17 4 0.1016 0.1054 0.5417 1.0
H H18 4 0.1051 0.5093 0.4071 1.0
H H19 4 0.1068 0.6614 0.1488 1.0
H H20 4 0.1084 0.7308 0.0377 1.0
H H21 4 0.1110 0.6019 0.9671 1.0
H H22 4 0.1155 0.1591 0.6868 1.0
H H23 4 0.1171 0.5317 0.8173 1.0
H H24 4 0.1214 0.7353 0.3158 1.0
H H25 4 0.1244 0.1189 0.4490 1.0
H H26 4 0.1289 0.2400 0.1048 1.0
H H27 4 0.1383 0.6407 0.0052 1.0
H H28 4 0.1438 0.1650 0.9674 1.0
H H29 4 0.1463 0.2234 0.4182 1.0
H H30 4 0.1475 0.5997 0.3854 1.0
H H31 4 0.1510 0.0208 0.5187 1.0
H H32 4 0.1602 0.0244 0.1445 1.0
H H33 4 0.1707 0.6727 0.8359 1.0
H H34 4 0.1714 0.1834 0.4097 1.0
H H35 4 0.1722 0.5549 0.0548 1.0
H H36 4 0.1727 0.7258 0.9635 1.0
H H37 4 0.1910 0.0492 0.2380 1.0
H H38 4 0.1922 0.5264 0.7511 1.0
H H39 4 0.1939 0.5637 0.4404 1.0
H H40 4 0.2061 0.6336 0.2159 1.0
H H41 4 0.2200 0.6634 0.7541 1.0
H H42 4 0.2220 0.5029 0.8470 1.0
H H43 4 0.2269 0.0330 0.6317 1.0
H H44 4 0.2272 0.2018 0.5163 1.0
H H45 4 0.2303 0.6108 0.0678 1.0
H H46 4 0.2348 0.7016 0.7968 1.0
H H47 4 0.2452 0.2402 0.2963 1.0
H H48 4 0.2481 0.0520 0.0248 1.0
H H49 4 0.2539 0.1997 0.2818 1.0
H H50 4 0.2718 0.1178 0.7357 1.0
H H51 4 0.2788 0.0836 0.4301 1.0
H H52 4 0.2799 0.0028 0.5879 1.0
H H53 4 0.2880 0.7384 0.5740 1.0
H H54 4 0.2901 0.7187 0.2345 1.0
H H55 4 0.2918 0.5601 0.6298 1.0
H H56 4 0.2927 0.5923 0.4456 1.0
H H57 4 0.3128 0.2329 0.9518 1.0
H H58 4 0.3212 0.5948 0.6935 1.0
H H59 4 0.3218 0.5368 0.3023 1.0
H H60 4 0.3326 0.6164 0.8954 1.0
H H61 4 0.3359 0.6998 0.3966 1.0
H H62 4 0.3366 0.5031 0.5471 1.0
H H63 4 0.3421 0.0470 0.4685 1.0
H H64 4 0.3438 0.5677 0.9641 1.0
H H65 4 0.3604 0.0772 0.5466 1.0
H H66 4 0.3675 0.0997 0.9053 1.0
H H67 4 0.3750 0.2232 0.3139 1.0
H H68 4 0.3864 0.0900 0.3126 1.0
H H69 4 0.3869 0.2477 0.5555 1.0
H H70 4 0.3916 0.5866 0.6252 1.0
H H71 4 0.3979 0.6959 0.1479 1.0
H H72 4 0.4025 0.6415 0.6585 1.0
H H73 4 0.4065 0.5921 0.3229 1.0
H H74 4 0.4116 0.5628 0.8923 1.0
H H75 4 0.4380 0.7156 0.9223 1.0
H H76 4 0.4382 0.5366 0.9822 1.0
H H77 4 0.4424 0.0524 0.3459 1.0
H H78 4 0.4433 0.2024 0.8191 1.0
H H79 4 0.4479 0.1538 0.2774 1.0
H H80 4 0.4501 0.0105 0.8678 1.0
H H81 4 0.4532 0.2448 0.9838 1.0
H H82 4 0.4672 0.5839 0.1440 1.0
H H83 4 0.4831 0.1919 0.7326 1.0
H H84 4 0.4864 0.7295 0.7197 1.0
H H85 4 0.4914 0.6587 0.4735 1.0
C C86 4 0.0084 0.5632 0.1863 1.0
C C87 4 0.0086 0.5279 0.2126 1.0
C C88 4 0.0397 0.0069 0.8685 1.0
C C89 4 0.0426 0.7293 0.3175 1.0
C C90 4 0.0583 0.7301 0.4283 1.0
C C91 4 0.0586 0.0115 0.2262 1.0
C C92 4 0.0649 0.6115 0.0875 1.0
C C93 4 0.0674 0.2228 0.0655 1.0
C C94 4 0.0701 0.5736 0.1249 1.0
C C95 4 0.0716 0.1210 0.4844 1.0
C C96 4 0.0725 0.5041 0.1781 1.0
C C97 4 0.0847 0.5951 0.5490 1.0
C C98 4 0.0958 0.7321 0.9681 1.0
C C99 4 0.1148 0.1661 0.8200 1.0
C C100 4 0.1176 0.6380 0.1758 1.0
C C101 4 0.1247 0.0372 0.1831 1.0
C C102 4 0.1313 0.5482 0.0946 1.0
C C103 4 0.1347 0.5134 0.1208 1.0
C C104 4 0.1365 0.6666 0.4756 1.0
C C105 4 0.1436 0.6167 0.0261 1.0
C C106 4 0.1533 0.1519 0.7544 1.0
C C107 4 0.1565 0.5148 0.7914 1.0
C C108 4 0.1580 0.7027 0.4914 1.0
C C109 4 0.1700 0.1552 0.9210 1.0
C C110 4 0.2046 0.0132 0.5867 1.0
C C111 4 0.2067 0.2047 0.4454 1.0
C C112 4 0.2073 0.6035 0.5405 1.0
C C113 4 0.2107 0.5884 0.4440 1.0
C C114 4 0.2285 0.6431 0.5437 1.0
C C115 4 0.2355 0.6772 0.8133 1.0
C C116 4 0.2463 0.1272 0.7830 1.0
C C117 4 0.2635 0.1299 0.9528 1.0
C C118 4 0.2736 0.7144 0.5656 1.0
C C119 4 0.2975 0.2198 0.3207 1.0
C C120 4 0.3029 0.1163 0.8844 1.0
C C121 4 0.3130 0.5845 0.6308 1.0
C C122 4 0.3274 0.2139 0.4329 1.0
C C123 4 0.3352 0.0492 0.0603 1.0
C C124 4 0.3414 0.6569 0.6157 1.0
C C125 4 0.3518 0.0718 0.4794 1.0
C C126 4 0.3526 0.7019 0.2652 1.0
C C127 4 0.3639 0.6677 0.8974 1.0
C C128 4 0.3672 0.6922 0.6268 1.0
C C129 4 0.3745 0.2493 0.4860 1.0
C C130 4 0.3802 0.6907 0.3619 1.0
C C131 4 0.3884 0.0163 0.0734 1.0
C C132 4 0.3930 0.6335 0.9281 1.0
C C133 4 0.4012 0.1495 0.4441 1.0
C C134 4 0.4089 0.5399 0.3373 1.0
C C135 4 0.4117 0.0781 0.1000 1.0
C C136 4 0.4168 0.6883 0.2135 1.0
C C137 4 0.4209 0.5606 0.9609 1.0
C C138 4 0.4263 0.1848 0.4781 1.0
C C139 4 0.4555 0.6925 0.9439 1.0
C C140 4 0.4566 0.0769 0.3607 1.0
C C141 4 0.4597 0.5729 0.3493 1.0
C C142 4 0.4599 0.1521 0.1427 1.0
C C143 4 0.4695 0.0840 0.4685 1.0
C C144 4 0.4731 0.6661 0.4077 1.0
C C145 4 0.4849 0.5119 0.3760 1.0
C C146 4 0.4901 0.1632 0.2415 1.0
C C147 4 0.4926 0.1231 0.4949 1.0
C C148 4 0.4933 0.7052 0.7059 1.0
O O149 4 0.0306 0.6541 0.3974 1.0
O O150 4 0.0506 0.0878 0.2823 1.0
O O151 4 0.2449 0.1209 0.1321 1.0
O O152 4 0.2913 0.1413 0.3626 1.0
]
|
[0.224,0.152,0.223,0.301,0.276,0.589,0.762,0.488,0.633,0.621,0.673,0.222,0.119,0.274,0.36,0.798,0.162,0.251,0.212,0.344,1.0,0.929,0.919,0.855,0.834,0.62,0.517,0.508,0.451,0.442,0.415,0.408,0.399,0.397,0.387,0.351,0.35,0.34,0.335,0.335]
|
COD
|
2205265
|
C24H28CdN2O5
|
data_[Cd2H56C48N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1430]
_cell_length_b [25.3400]
_cell_length_c [7.4830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdH28C24N2O5]
_chemical_formula_sum '[Cd2 H56 C48 N4 O10]'
_cell_volume [1154.6522]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0993 0.2500 0.3289 1.0
H H1 4 0.0449 0.5676 0.6618 1.0
H H2 4 0.1053 0.5353 0.1159 1.0
H H3 4 0.1090 0.1703 0.9770 0.5
H H4 4 0.1151 0.1699 0.6862 0.5
H H5 4 0.1505 0.7035 0.0489 0.5
H H6 4 0.1560 0.7050 0.3412 0.5
H H7 4 0.1808 0.0113 0.6168 1.0
H H8 4 0.2086 0.7344 0.3439 0.5
H H9 4 0.2094 0.7362 0.0522 0.5
H H10 4 0.2415 0.1767 0.9898 0.5
H H11 4 0.2522 0.1790 0.6914 0.5
H H12 4 0.2595 0.0482 0.1306 1.0
H H13 4 0.3098 0.6059 0.2393 1.0
H H14 4 0.3406 0.0937 0.6251 1.0
H H15 4 0.3473 0.1939 0.0044 0.5
H H16 4 0.3508 0.1950 0.7134 0.5
H H17 4 0.4207 0.2259 0.7153 0.5
H H18 4 0.4213 0.2212 0.0147 0.5
H H19 4 0.4382 0.7250 0.6453 1.0
H H20 4 0.4519 0.6086 0.7641 1.0
C C21 4 0.0655 0.6490 0.6881 1.0
C C22 4 0.1051 0.7381 0.0857 0.5
C C23 4 0.1059 0.7389 0.2918 0.5
C C24 4 0.1465 0.5944 0.6919 1.0
C C25 4 0.1992 0.1993 0.9444 0.5
C C26 4 0.2013 0.1993 0.7395 0.5
C C27 4 0.2488 0.5303 0.1706 1.0
C C28 4 0.2770 0.2121 0.9538 0.5
C C29 4 0.2780 0.2141 0.7410 0.5
C C30 4 0.3253 0.0157 0.6699 1.0
C C31 4 0.3420 0.0196 0.1788 1.0
C C32 4 0.3529 0.5811 0.7351 1.0
C C33 4 0.3710 0.5723 0.2443 1.0
C C34 4 0.4207 0.0651 0.6762 1.0
C C35 4 0.4445 0.5274 0.7426 1.0
N N36 2 0.1084 0.2500 0.6584 1.0
N N37 2 0.1116 0.2500 0.0066 1.0
O O38 4 0.1378 0.1568 0.3390 1.0
O O39 4 0.1958 0.6874 0.7111 1.0
O O40 2 0.4747 0.2500 0.3731 1.0
]
|
[0.077,0.116,0.331,0.291,0.154,0.457,0.537,0.138,0.328,0.689,0.253,0.161,0.575,0.867,0.603,0.993,0.535,0.369,0.362,0.699,1.0,0.951,0.77,0.55,0.482,0.35,0.307,0.306,0.287,0.244,0.243,0.195,0.181,0.179,0.171,0.161,0.161,0.161,0.16,0.158]
|
COD
|
2222672
|
C5H8N3O7Re
|
data_[Re4H32C20N12O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6914]
_cell_length_b [9.1357]
_cell_length_c [13.4636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReH8C5N3O7]
_chemical_formula_sum '[Re4 H32 C20 N12 O28]'
_cell_volume [1031.0833]
_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 0.0945 0.5374 0.2849 1.0
H H1 4 0.0790 0.1740 0.9700 1.0
H H2 4 0.0830 0.1740 0.0760 1.0
H H3 4 0.1728 0.6517 0.0469 1.0
H H4 4 0.2145 0.0881 0.5493 1.0
H H5 4 0.3259 0.5395 0.8316 1.0
H H6 4 0.3580 0.2086 0.3312 1.0
H H7 4 0.3670 0.2040 0.0800 1.0
H H8 4 0.4570 0.7190 0.3760 1.0
C C9 4 0.2737 0.6133 0.0712 1.0
C C10 4 0.4020 0.7029 0.1067 1.0
C C11 4 0.4264 0.5002 0.8560 1.0
C C12 4 0.4404 0.0937 0.6067 1.0
C C13 4 0.4451 0.1463 0.3558 1.0
N N14 4 0.2958 0.0316 0.5719 1.0
N N15 4 0.3785 0.6408 0.6068 1.0
N N16 4 0.4512 0.2368 0.6047 1.0
O O17 4 0.0287 0.0024 0.6449 1.0
O O18 4 0.0618 0.0893 0.1987 1.0
O O19 4 0.1012 0.2314 0.0301 1.0
O O20 4 0.1778 0.1153 0.8662 1.0
O O21 4 0.2323 0.6758 0.3293 1.0
O O22 4 0.2459 0.5945 0.5781 1.0
O O23 4 0.4946 0.5623 0.6387 1.0
]
|
[0.358,0.275,0.21,0.263,0.447,0.36,0.263,0.201,0.321,0.75,0.301,0.185,0.624,0.169,0.468,0.236,0.318,0.469,0.482,0.201,1.0,0.395,0.349,0.331,0.304,0.299,0.294,0.291,0.275,0.272,0.262,0.257,0.248,0.243,0.218,0.218,0.218,0.216,0.199,0.198]
|
COD
|
2227177
|
C15H14O2S
|
data_[H28C30S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6095]
_cell_length_b [7.7900]
_cell_length_c [12.3109]
_cell_angle_alpha [98.5270]
_cell_angle_beta [91.9430]
_cell_angle_gamma [115.5510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15SO2]
_chemical_formula_sum '[H28 C30 S2 O4]'
_cell_volume [647.1898]
_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 0.1386 0.5290 0.4238 1.0
H H1 2 0.1457 0.8011 0.3653 1.0
H H2 2 0.1683 0.2945 0.2989 1.0
H H3 2 0.1747 0.1536 0.4868 1.0
H H4 2 0.1898 0.8412 0.1854 1.0
H H5 2 0.2026 0.1622 0.1243 1.0
H H6 2 0.2219 0.6565 0.8068 1.0
H H7 2 0.2450 0.7189 0.0182 1.0
H H8 2 0.2494 0.2930 0.7702 1.0
H H9 2 0.2649 0.3522 0.5688 1.0
H H10 2 0.2784 0.3552 0.9500 1.0
H H11 2 0.3866 0.6860 0.7283 1.0
H H12 2 0.4027 0.2761 0.5087 1.0
H H13 2 0.4406 0.7984 0.8506 1.0
C C14 2 0.1550 0.5443 0.3508 1.0
C C15 2 0.1604 0.7071 0.3156 1.0
C C16 2 0.1744 0.4050 0.2756 1.0
C C17 2 0.1874 0.7315 0.2080 1.0
C C18 2 0.2029 0.4244 0.1654 1.0
C C19 2 0.2112 0.5931 0.1325 1.0
C C20 2 0.2208 0.2689 0.0924 1.0
C C21 2 0.2588 0.2545 0.9878 1.0
C C22 2 0.2696 0.1858 0.7428 1.0
C C23 2 0.2702 0.0791 0.9311 1.0
C C24 2 0.2818 0.2390 0.5414 1.0
C C25 2 0.2850 0.0578 0.8115 1.0
C C26 2 0.2869 0.1371 0.6353 1.0
C C27 2 0.3159 0.9112 0.7514 1.0
C C28 2 0.3438 0.7484 0.7875 1.0
S S29 2 0.3237 0.9319 0.6151 1.0
O O30 2 0.2429 0.6160 0.0274 1.0
O O31 2 0.2669 0.9553 0.9836 1.0
]
|
[0.423,0.514,0.412,0.586,0.538,0.579,0.516,0.396,0.658,0.399,0.578,0.625,0.427,0.601,0.891,0.407,0.463,0.482,0.826,0.917,1.0,0.943,0.933,0.925,0.911,0.897,0.794,0.791,0.764,0.728,0.705,0.697,0.688,0.675,0.654,0.642,0.64,0.634,0.591,0.586]
|
COD
|
2230676
|
C13H12N4O2
|
data_[H24C26N8O4]
loop_
_atom_type_symbol
_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/m]
_cell_length_a [7.7615]
_cell_length_b [6.4257]
_cell_length_c [12.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H12C13(N2O)2]
_chemical_formula_sum '[H24 C26 N8 O4]'
_cell_volume [609.4359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0328 0.1246 0.2135 1.0
H H1 2 0.1283 0.7500 0.9805 1.0
H H2 2 0.1803 0.2500 0.5519 1.0
H H3 2 0.1852 0.7500 0.1680 1.0
H H4 2 0.2108 0.2500 0.2292 1.0
H H5 2 0.2304 0.7500 0.7440 1.0
H H6 2 0.2542 0.7500 0.3639 1.0
H H7 2 0.3270 0.2500 0.7099 1.0
H H8 2 0.3738 0.2500 0.0602 1.0
H H9 2 0.4922 0.2500 0.5243 1.0
H H10 2 0.4949 0.7500 0.6657 1.0
C C11 2 0.0729 0.2500 0.5848 1.0
C C12 2 0.0819 0.7500 0.5996 1.0
C C13 2 0.0876 0.7500 0.4846 1.0
C C14 2 0.0886 0.2500 0.2447 1.0
C C15 2 0.2344 0.7500 0.6667 1.0
C C16 2 0.2451 0.7500 0.0092 1.0
C C17 2 0.2482 0.7500 0.4411 1.0
C C18 2 0.2483 0.2500 0.8551 1.0
C C19 2 0.2792 0.7500 0.1222 1.0
C C20 2 0.3910 0.7500 0.6200 1.0
C C21 2 0.3992 0.7500 0.5071 1.0
C C22 2 0.4324 0.2500 0.9015 1.0
C C23 2 0.4676 0.2500 0.0142 1.0
N N24 2 0.0712 0.2500 0.6892 1.0
N N25 2 0.2321 0.2500 0.7447 1.0
N N26 2 0.3707 0.7500 0.9395 1.0
N N27 2 0.4409 0.7500 0.1683 1.0
O O28 2 0.0786 0.2500 0.3616 1.0
O O29 2 0.1276 0.2500 0.9144 1.0
]
|
[0.521,0.173,0.314,0.334,0.521,0.212,0.554,0.262,0.533,0.533,0.814,0.904,0.606,0.96,0.663,0.606,0.684,0.97,0.558,0.36,1.0,0.597,0.407,0.385,0.38,0.361,0.307,0.286,0.283,0.282,0.278,0.186,0.174,0.167,0.165,0.162,0.154,0.151,0.145,0.136]
|
COD
|
2202499
|
C20H20FeN2O8
|
data_[Fe2H40C40N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3770]
_cell_length_b [5.2930]
_cell_length_c [18.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH20C20(NO4)2]
_chemical_formula_sum '[Fe2 H40 C40 N4 O16]'
_cell_volume [987.9811]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0212 0.1216 0.5995 1.0
H H2 4 0.0356 0.6206 0.7438 1.0
H H3 4 0.0532 0.1793 0.1518 1.0
H H4 4 0.1084 0.0481 0.3050 1.0
H H5 4 0.2244 0.6182 0.1327 1.0
H H6 4 0.2362 0.0241 0.8065 1.0
H H7 4 0.3444 0.6875 0.9036 1.0
H H8 4 0.3488 0.1931 0.2795 1.0
H H9 4 0.4343 0.1414 0.5231 1.0
H H10 4 0.4412 0.5539 0.1959 1.0
C C11 4 0.1750 0.2357 0.4671 1.0
C C12 4 0.2659 0.0714 0.0385 1.0
C C13 4 0.2693 0.7259 0.1184 1.0
C C14 4 0.3259 0.0059 0.8347 1.0
C C15 4 0.3917 0.6968 0.3939 1.0
C C16 4 0.3927 0.1738 0.8186 1.0
C C17 4 0.3993 0.6885 0.1571 1.0
C C18 4 0.4028 0.0536 0.0779 1.0
C C19 4 0.4705 0.6475 0.6386 1.0
C C20 4 0.4762 0.2257 0.0627 1.0
N N21 4 0.2033 0.5844 0.5597 1.0
O O22 4 0.0553 0.0246 0.2535 1.0
O O23 4 0.0563 0.2432 0.1127 1.0
O O24 4 0.0599 0.2205 0.4491 1.0
O O25 4 0.2157 0.1095 0.4308 1.0
]
|
[0.271,0.342,0.291,0.13,0.248,0.599,0.11,0.33,0.389,0.327,0.412,0.38,0.955,0.914,0.607,0.831,0.399,0.556,0.404,0.805,1.0,0.903,0.844,0.7,0.642,0.542,0.491,0.463,0.406,0.394,0.381,0.307,0.281,0.276,0.266,0.264,0.253,0.247,0.239,0.236]
|
COD
|
2211093
|
C15H19NO4
|
data_[H152C120N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6396]
_cell_length_b [17.7451]
_cell_length_c [15.8961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C15NO4]
_chemical_formula_sum '[H152 C120 N8 O32]'
_cell_volume [2715.0823]
_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 0.0240 0.2113 0.8020 1.0
H H1 4 0.0354 0.5400 0.0511 1.0
H H2 4 0.0410 0.1398 0.3600 1.0
H H3 4 0.0417 0.0022 0.7102 1.0
H H4 4 0.0640 0.6691 0.0023 1.0
H H5 4 0.0910 0.6515 0.4001 1.0
H H6 4 0.0990 0.1515 0.6812 1.0
H H7 4 0.1079 0.2185 0.9997 1.0
H H8 4 0.1100 0.6402 0.1900 1.0
H H9 4 0.1250 0.5737 0.9081 1.0
H H10 4 0.1310 0.1426 0.0563 1.0
H H11 4 0.1511 0.0915 0.2358 1.0
H H12 4 0.1850 0.7438 0.8265 1.0
H H13 4 0.1960 0.5304 0.3870 1.0
H H14 4 0.2002 0.1224 0.9154 1.0
H H15 4 0.2160 0.6736 0.0524 1.0
H H16 4 0.2190 0.6834 0.5583 1.0
H H17 4 0.2210 0.0081 0.6420 1.0
H H18 4 0.2210 0.0419 0.4965 1.0
H H19 4 0.2210 0.6430 0.9020 1.0
H H20 4 0.2796 0.2482 0.8892 1.0
H H21 4 0.2853 0.0345 0.1297 1.0
H H22 4 0.3015 0.1763 0.5186 1.0
H H23 4 0.3100 0.5654 0.1314 1.0
H H24 4 0.3259 0.1090 0.9793 1.0
H H25 4 0.3332 0.1890 0.1183 1.0
H H26 4 0.3340 0.5678 0.5395 1.0
H H27 4 0.3400 0.1510 0.7948 1.0
H H28 4 0.3630 0.6895 0.7461 1.0
H H29 4 0.3680 0.0362 0.5373 1.0
H H30 4 0.4000 0.5869 0.9823 1.0
H H31 4 0.4040 0.0705 0.3232 1.0
H H32 4 0.4260 0.1909 0.5858 1.0
H H33 4 0.4280 0.2124 0.2825 1.0
H H34 4 0.4796 0.1419 0.8505 1.0
H H35 4 0.4870 0.0001 0.7770 1.0
H H36 4 0.4920 0.7060 0.5021 1.0
H H37 4 0.4969 0.2124 0.4451 1.0
C C38 4 0.0408 0.6081 0.1568 1.0
C C39 4 0.0579 0.5859 0.6986 1.0
C C40 4 0.0960 0.6476 0.6487 1.0
C C41 4 0.1011 0.0467 0.2387 1.0
C C42 4 0.1054 0.5764 0.0794 1.0
C C43 4 0.1316 0.5170 0.6893 1.0
C C44 4 0.1424 0.6385 0.0185 1.0
C C45 4 0.1735 0.6450 0.3666 1.0
C C46 4 0.1796 0.1827 0.0255 1.0
C C47 4 0.1883 0.2373 0.6543 1.0
C C48 4 0.1965 0.6403 0.5914 1.0
C C49 4 0.1987 0.6046 0.9386 1.0
C C50 4 0.2308 0.7057 0.3298 1.0
C C51 4 0.2345 0.5299 0.1012 1.0
C C52 4 0.2366 0.5743 0.3626 1.0
C C53 4 0.2370 0.5119 0.6310 1.0
C C54 4 0.2604 0.1487 0.9549 1.0
C C55 4 0.2676 0.5722 0.5829 1.0
C C56 4 0.2749 0.2265 0.0888 1.0
C C57 4 0.2894 0.0055 0.5226 1.0
C C58 4 0.3237 0.5540 0.9585 1.0
C C59 4 0.3411 0.2094 0.9107 1.0
C C60 4 0.3571 0.5651 0.3227 1.0
C C61 4 0.3578 0.6986 0.2894 1.0
C C62 4 0.3637 0.2163 0.5444 1.0
C C63 4 0.3765 0.5217 0.8782 1.0
C C64 4 0.4099 0.1779 0.8344 1.0
C C65 4 0.4133 0.7378 0.7490 1.0
C C66 4 0.4248 0.6275 0.2868 1.0
C C67 4 0.4423 0.2476 0.9744 1.0
N N68 4 0.0023 0.0462 0.2902 1.0
N N69 4 0.4700 0.2394 0.7874 1.0
O O70 4 0.0304 0.7151 0.6567 1.0
O O71 4 0.0410 0.0930 0.7496 1.0
O O72 4 0.1409 0.1704 0.6327 1.0
O O73 4 0.1624 0.2333 0.2203 1.0
O O74 4 0.3725 0.0521 0.3751 1.0
O O75 4 0.4149 0.0045 0.8178 1.0
O O76 4 0.4184 0.5601 0.8220 1.0
O O77 4 0.4569 0.1182 0.2473 1.0
]
|
[0.244,0.217,0.235,0.426,0.312,0.244,0.111,0.312,0.48,0.275,0.298,0.507,0.273,0.194,0.275,0.245,0.564,0.332,0.27,0.178,1.0,0.937,0.719,0.483,0.478,0.455,0.399,0.363,0.36,0.329,0.3,0.292,0.291,0.284,0.272,0.269,0.256,0.247,0.242,0.239]
|
COD
|
2019014
|
C8H18Cd2Cl4N2O6
|
data_[Cd4H36C16N4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7426]
_cell_length_b [14.3464]
_cell_length_c [7.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH9C4NCl2O3]
_chemical_formula_sum '[Cd4 H36 C16 N4 Cl8 O12]'
_cell_volume [852.2007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1399 0.2442 0.9676 1.0
H H1 4 0.0417 0.0695 0.3675 1.0
H H2 4 0.1428 0.0652 0.5623 1.0
H H3 4 0.1949 0.6035 0.6321 1.0
H H4 4 0.2868 0.0286 0.3438 1.0
H H5 4 0.3091 0.6180 0.9788 1.0
H H6 4 0.3568 0.5895 0.5797 1.0
H H7 4 0.4151 0.0022 0.7075 1.0
H H8 4 0.4757 0.0897 0.2209 1.0
H H9 4 0.4822 0.6300 0.9520 1.0
C C10 4 0.1873 0.0176 0.9702 1.0
C C11 4 0.2752 0.5569 0.6224 1.0
C C12 4 0.4077 0.5842 0.9784 1.0
C C13 4 0.4918 0.5405 0.1770 1.0
N N14 4 0.3592 0.5128 0.8193 1.0
Cl Cl15 4 0.0801 0.7423 0.8717 1.0
Cl Cl16 4 0.3626 0.2218 0.8111 1.0
O O17 4 0.1325 0.0877 0.4504 1.0
O O18 4 0.1524 0.0900 0.0417 1.0
O O19 4 0.1574 0.5020 0.2955 1.0
]
|
[0.464,0.492,0.2,0.381,0.765,0.599,0.445,0.585,0.555,0.752,0.316,0.821,0.83,0.353,0.306,0.781,0.404,0.442,0.657,0.219,1.0,0.761,0.726,0.614,0.571,0.566,0.518,0.479,0.444,0.431,0.418,0.381,0.369,0.365,0.359,0.326,0.319,0.314,0.313,0.308]
|
COD
|
4317526
|
AsCl3
|
data_[As4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2964]
_cell_length_b [9.4750]
_cell_length_c [11.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsCl3]
_chemical_formula_sum '[As4 Cl12]'
_cell_volume [461.2668]
_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 0.0121 0.6989 0.7878 1.0
Cl Cl1 4 0.2327 0.2964 0.1238 1.0
Cl Cl2 4 0.2404 0.1349 0.3790 1.0
Cl Cl3 4 0.2486 0.4778 0.3677 1.0
]
|
[0.459,0.208,0.135,0.785,0.523,0.422,0.467,0.326,0.488,0.586,0.76,0.267,0.493,0.272,0.942,0.351,0.515,0.282,0.501,0.579,1.0,0.855,0.698,0.551,0.516,0.493,0.485,0.465,0.463,0.399,0.39,0.38,0.379,0.371,0.362,0.333,0.323,0.317,0.296,0.295]
|
COD
|
2210287
|
C19H18N2O2
|
data_[H72C76N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4630]
_cell_length_b [16.5500]
_cell_length_c [11.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C19(NO)2]
_chemical_formula_sum '[H72 C76 N8 O8]'
_cell_volume [1586.9764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0080 0.1395 0.0280 1.0
H H1 4 0.0260 0.5745 0.2490 1.0
H H2 4 0.0590 0.7096 0.2090 1.0
H H3 4 0.0680 0.5631 0.9670 1.0
H H4 4 0.1550 0.1095 0.5200 1.0
H H5 4 0.2020 0.5468 0.8440 1.0
H H6 4 0.2130 0.5643 0.6520 1.0
H H7 4 0.2255 0.1915 0.0155 1.0
H H8 4 0.2510 0.5073 0.4310 1.0
H H9 4 0.3060 0.7207 0.8660 1.0
H H10 4 0.3730 0.6115 0.2100 1.0
H H11 4 0.3759 0.2465 0.4802 1.0
H H12 4 0.4160 0.1638 0.6330 1.0
H H13 4 0.4250 0.5156 0.2450 1.0
H H14 4 0.4350 0.0836 0.1840 1.0
H H15 4 0.4802 0.2023 0.3172 1.0
H H16 4 0.4862 0.5113 0.0928 1.0
H H17 4 0.4970 0.5761 0.5740 1.0
C C18 4 0.0074 0.1308 0.9478 1.0
C C19 4 0.0132 0.1071 0.7196 1.0
C C20 4 0.0193 0.0930 0.6056 1.0
C C21 4 0.1182 0.5759 0.7686 1.0
C C22 4 0.1213 0.5875 0.6580 1.0
C C23 4 0.1320 0.6028 0.3077 1.0
C C24 4 0.1361 0.1625 0.9406 1.0
C C25 4 0.1436 0.1522 0.8256 1.0
C C26 4 0.1494 0.1197 0.5977 1.0
C C27 4 0.1504 0.6829 0.2877 1.0
C C28 4 0.2600 0.5636 0.4136 1.0
C C29 4 0.2773 0.1825 0.8143 1.0
C C30 4 0.2802 0.1634 0.7031 1.0
C C31 4 0.2957 0.7235 0.3745 1.0
C C32 4 0.4058 0.6042 0.5004 1.0
C C33 4 0.4156 0.2324 0.9247 1.0
C C34 4 0.4254 0.6849 0.4835 1.0
C C35 4 0.4609 0.5672 0.2317 1.0
C C36 4 0.4620 0.1205 0.4227 1.0
N N37 4 0.4518 0.1948 0.3738 1.0
N N38 4 0.4946 0.5597 0.1279 1.0
O O39 4 0.4141 0.1883 0.6972 1.0
O O40 4 0.4323 0.1061 0.5111 1.0
]
|
[0.479,0.277,0.41,0.34,0.38,0.514,0.203,0.376,0.381,0.707,0.334,0.124,0.305,0.343,0.844,0.956,0.525,0.218,0.277,0.409,1.0,0.618,0.613,0.56,0.537,0.529,0.477,0.472,0.471,0.464,0.446,0.428,0.416,0.393,0.387,0.385,0.366,0.359,0.353,0.345]
|
COD
|
2220116
|
C34H28Mn2N4O9
|
data_[Mn8H112C136N16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3860]
_cell_length_b [14.8887]
_cell_length_c [13.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2H28C34N4O9]
_chemical_formula_sum '[Mn8 H112 C136 N16 O36]'
_cell_volume [3068.5082]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0432 0.0293 0.4122 1.0
H H1 8 0.0095 0.4261 0.4066 1.0
H H2 8 0.0284 0.2892 0.1844 1.0
H H3 8 0.0420 0.0780 0.7600 1.0
H H4 8 0.0518 0.5883 0.2273 1.0
H H5 8 0.0525 0.6934 0.2295 1.0
H H6 8 0.0924 0.2671 0.5329 1.0
H H7 8 0.0998 0.4804 0.6132 1.0
H H8 8 0.1097 0.5909 0.4298 1.0
H H9 8 0.1202 0.6951 0.4277 1.0
H H10 8 0.1237 0.1682 0.0735 1.0
H H11 8 0.2015 0.3593 0.5498 1.0
H H12 8 0.2318 0.2617 0.8541 1.0
H H13 8 0.2475 0.4762 0.2262 1.0
H H14 8 0.2498 0.0058 0.9989 1.0
C C15 8 0.0462 0.3597 0.7644 1.0
C C16 8 0.0505 0.4077 0.1395 1.0
C C17 8 0.0732 0.3260 0.1942 1.0
C C18 8 0.1095 0.8775 0.1551 1.0
C C19 8 0.1163 0.4642 0.1515 1.0
C C20 8 0.1205 0.6389 0.3926 1.0
C C21 8 0.1220 0.8571 0.8033 1.0
C C22 8 0.1530 0.7489 0.0841 1.0
C C23 8 0.1639 0.2965 0.2658 1.0
C C24 8 0.1672 0.1437 0.0670 1.0
C C25 8 0.1772 0.1732 0.6478 1.0
C C26 8 0.1909 0.2128 0.3271 1.0
C C27 8 0.2043 0.4384 0.2191 1.0
C C28 8 0.2192 0.3074 0.5957 1.0
C C29 8 0.2311 0.3543 0.2790 1.0
C C30 8 0.2357 0.0552 0.0260 1.0
C C31 8 0.2470 0.1833 0.1073 1.0
N N32 8 0.1597 0.0633 0.0158 1.0
N N33 8 0.2102 0.3738 0.9203 1.0
O O34 8 0.0525 0.9291 0.0718 1.0
O O35 8 0.0629 0.1235 0.1957 1.0
O O36 8 0.1161 0.1360 0.7471 1.0
O O37 8 0.1308 0.1089 0.3914 1.0
O O38 4 0.0000 0.0466 0.7500 1.0
]
|
[0.328,0.57,0.401,0.159,0.387,0.32,0.798,0.541,0.299,0.486,0.379,0.453,0.841,0.621,0.585,0.379,0.714,0.723,0.226,0.568,1.0,0.637,0.633,0.608,0.537,0.52,0.436,0.389,0.335,0.332,0.32,0.319,0.314,0.295,0.278,0.276,0.264,0.247,0.237,0.22]
|
COD
|
2220210
|
C14H11NO2
|
data_[H88C112N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6849]
_cell_length_b [28.1176]
_cell_length_c [10.0839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C14NO2]
_chemical_formula_sum '[H88 C112 N8 O16]'
_cell_volume [2178.9386]
_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 0.0285 0.0178 0.7945 1.0
H H1 8 0.0302 0.1126 0.1422 1.0
H H2 8 0.0309 0.6779 0.7769 1.0
H H3 8 0.0340 0.5987 0.6917 1.0
H H4 8 0.0575 0.7466 0.2270 1.0
H H5 8 0.0904 0.6645 0.2027 1.0
H H6 8 0.1819 0.1428 0.9599 1.0
H H7 8 0.1851 0.1956 0.5084 1.0
H H8 8 0.1910 0.1204 0.4496 1.0
H H9 8 0.2142 0.2247 0.9342 1.0
H H10 8 0.2428 0.5393 0.4364 1.0
C C11 8 0.0085 0.7257 0.2909 1.0
C C12 8 0.0269 0.0868 0.7333 1.0
C C13 8 0.0279 0.6768 0.2763 1.0
C C14 8 0.0432 0.1459 0.1315 1.0
C C15 8 0.0448 0.1692 0.6527 1.0
C C16 8 0.0632 0.0389 0.7257 1.0
C C17 8 0.0775 0.1183 0.6334 1.0
C C18 8 0.0828 0.2443 0.1008 1.0
C C19 8 0.1118 0.2044 0.5801 1.0
C C20 8 0.1333 0.1638 0.0236 1.0
C C21 8 0.1511 0.0223 0.6158 1.0
C C22 8 0.1525 0.2127 0.0086 1.0
C C23 8 0.1607 0.0998 0.5206 1.0
C C24 8 0.1991 0.0517 0.5120 1.0
N N25 8 0.1975 0.5284 0.1097 1.0
O O26 8 0.1469 0.5547 0.1985 1.0
O O27 8 0.2130 0.0420 0.0168 1.0
]
|
[0.278,0.208,0.237,0.326,0.604,0.394,0.501,0.353,0.273,0.472,0.447,0.281,0.415,0.578,0.241,0.427,0.489,0.482,0.525,0.674,1.0,0.907,0.652,0.559,0.541,0.463,0.424,0.399,0.384,0.333,0.331,0.25,0.238,0.236,0.223,0.221,0.215,0.209,0.205,0.204]
|
COD
|
2241391
|
C7H11BrN2S
|
data_[H44C28S4Br4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8692]
_cell_length_b [7.4103]
_cell_length_c [12.8551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C7SBrN2]
_chemical_formula_sum '[H44 C28 S4 Br4 N8]'
_cell_volume [1004.6195]
_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 0.0223 0.2182 0.9401 1.0
H H1 4 0.0550 0.6726 0.7502 1.0
H H2 4 0.1111 0.6571 0.5468 1.0
H H3 4 0.1695 0.0758 0.2859 1.0
H H4 4 0.1953 0.0719 0.1677 1.0
H H5 4 0.2963 0.5681 0.9519 1.0
H H6 4 0.2991 0.7250 0.4779 1.0
H H7 4 0.3110 0.5070 0.3100 1.0
H H8 4 0.4244 0.6749 0.9722 1.0
H H9 4 0.4371 0.1587 0.3376 1.0
H H10 4 0.4669 0.0623 0.1625 1.0
C C11 4 0.0678 0.7210 0.5934 1.0
C C12 4 0.0908 0.6253 0.6973 1.0
C C13 4 0.1583 0.0215 0.2191 1.0
C C14 4 0.2829 0.5704 0.1590 1.0
C C15 4 0.3453 0.6637 0.9924 1.0
C C16 4 0.4703 0.5739 0.2742 1.0
C C17 4 0.4866 0.6262 0.1779 1.0
S S18 4 0.1217 0.5418 0.1047 1.0
Br Br19 4 0.2912 0.1616 0.9696 1.0
N N20 4 0.3438 0.5414 0.2608 1.0
N N21 4 0.3698 0.6226 0.1070 1.0
]
|
[0.436,0.311,0.257,0.696,0.503,0.521,0.345,0.498,0.654,0.415,0.752,0.202,0.419,0.364,0.387,0.674,0.273,0.701,0.311,0.777,1.0,0.865,0.83,0.652,0.598,0.59,0.516,0.417,0.4,0.383,0.336,0.33,0.303,0.301,0.281,0.28,0.276,0.275,0.272,0.269]
|
COD
|
2015663
|
C10H8I2N2Zn
|
data_[Zn8H64C80I16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.1400]
_cell_length_b [13.9300]
_cell_length_c [11.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C10(IN)2]
_chemical_formula_sum '[Zn8 H64 C80 I16 N16]'
_cell_volume [2697.7388]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1260 0.7155 0.1508 1.0
Zn Zn1 4 0.3801 0.2460 0.9548 1.0
H H2 4 0.0091 0.0815 0.3213 1.0
H H3 4 0.0389 0.6494 0.7578 1.0
H H4 4 0.0591 0.1451 0.6526 1.0
H H5 4 0.1116 0.0806 0.2385 1.0
H H6 4 0.1430 0.0915 0.0520 1.0
H H7 4 0.2024 0.1453 0.6787 1.0
H H8 4 0.2124 0.6371 0.8337 1.0
H H9 4 0.2409 0.1014 0.9614 1.0
H H10 4 0.2620 0.5920 0.3201 1.0
H H11 4 0.2998 0.1401 0.5870 1.0
H H12 4 0.3086 0.6235 0.0162 1.0
H H13 4 0.3594 0.5969 0.5039 1.0
H H14 4 0.3857 0.6070 0.7108 1.0
H H15 4 0.4400 0.6225 0.1533 1.0
H H16 4 0.4630 0.1206 0.1566 1.0
H H17 4 0.4836 0.6157 0.8958 1.0
C C18 4 0.0091 0.7048 0.7597 1.0
C C19 4 0.0199 0.1377 0.2870 1.0
C C20 4 0.0500 0.2020 0.6873 1.0
C C21 4 0.0811 0.1361 0.2369 1.0
C C22 4 0.0966 0.2185 0.1839 1.0
C C23 4 0.1605 0.2221 0.1252 1.0
C C24 4 0.1743 0.1471 0.0599 1.0
C C25 4 0.2093 0.1978 0.6348 1.0
C C26 4 0.2335 0.1530 0.0064 1.0
C C27 4 0.2418 0.6915 0.8683 1.0
C C28 4 0.2679 0.1952 0.5801 1.0
C C29 4 0.2709 0.6501 0.3608 1.0
C C30 4 0.2992 0.6831 0.9791 1.0
C C31 4 0.3296 0.6519 0.4722 1.0
C C32 4 0.3433 0.7374 0.5362 1.0
C C33 4 0.4025 0.7436 0.6586 1.0
C C34 4 0.4160 0.6631 0.7349 1.0
C C35 4 0.4476 0.6771 0.2004 1.0
C C36 4 0.4752 0.6690 0.8465 1.0
C C37 4 0.4931 0.1763 0.1838 1.0
I I38 4 0.1209 0.6249 0.5446 1.0
I I39 4 0.1301 0.5537 0.0533 1.0
I I40 4 0.3588 0.0862 0.3611 1.0
I I41 4 0.4006 0.0871 0.8617 1.0
N N42 4 0.0255 0.7154 0.2104 1.0
N N43 4 0.2259 0.7257 0.3070 1.0
N N44 4 0.2812 0.2312 0.0170 1.0
N N45 4 0.4796 0.2473 0.6136 1.0
]
|
[0.352,0.34,0.177,0.366,0.357,0.734,0.188,0.64,0.508,0.276,0.23,0.411,0.593,0.246,0.527,0.245,0.542,0.442,0.565,0.431,1.0,0.676,0.632,0.608,0.524,0.516,0.441,0.437,0.421,0.409,0.397,0.395,0.392,0.349,0.337,0.334,0.332,0.33,0.312,0.307]
|
COD
|
2214861
|
C18H23NO5
|
data_[H92C72N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5130]
_cell_length_b [8.1350]
_cell_length_c [19.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C18NO5]
_chemical_formula_sum '[H92 C72 N4 O20]'
_cell_volume [1768.4647]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0104 0.1558 0.1933 1.0
H H1 4 0.0175 0.5181 0.3718 1.0
H H2 4 0.0760 0.0794 0.6075 1.0
H H3 4 0.0788 0.0687 0.7873 1.0
H H4 4 0.0879 0.2202 0.5574 1.0
H H5 4 0.1000 0.6732 0.3988 1.0
H H6 4 0.1191 0.6809 0.2514 1.0
H H7 4 0.1202 0.0389 0.5499 1.0
H H8 4 0.1408 0.7378 0.6124 1.0
H H9 4 0.1484 0.5993 0.5593 1.0
H H10 4 0.1669 0.5560 0.6446 1.0
H H11 4 0.1954 0.5117 0.9263 1.0
H H12 4 0.2291 0.7081 0.3428 1.0
H H13 4 0.2317 0.5677 0.2884 1.0
H H14 4 0.2675 0.0221 0.3112 1.0
H H15 4 0.2844 0.0449 0.6862 1.0
H H16 4 0.2937 0.1937 0.6381 1.0
H H17 4 0.3118 0.5766 0.4990 1.0
H H18 4 0.3448 0.7048 0.7149 1.0
H H19 4 0.3518 0.5685 0.6600 1.0
H H20 4 0.3810 0.5352 0.4572 1.0
H H21 4 0.4376 0.5978 0.9189 1.0
H H22 4 0.4670 0.1874 0.7666 1.0
C C23 4 0.0520 0.5972 0.3543 1.0
C C24 4 0.1216 0.1190 0.5868 1.0
C C25 4 0.1291 0.5096 0.3319 1.0
C C26 4 0.1800 0.6376 0.6148 1.0
C C27 4 0.1821 0.6273 0.3008 1.0
C C28 4 0.2172 0.2426 0.9159 1.0
C C29 4 0.2478 0.1477 0.6580 1.0
C C30 4 0.3111 0.6682 0.6583 1.0
C C31 4 0.3230 0.2029 0.4939 1.0
C C32 4 0.3314 0.0100 0.9742 1.0
C C33 4 0.3367 0.0394 0.5159 1.0
C C34 4 0.3417 0.0563 0.3242 1.0
C C35 4 0.3508 0.1795 0.2783 1.0
C C36 4 0.3941 0.1521 0.0348 1.0
C C37 4 0.4355 0.6612 0.1348 1.0
C C38 4 0.4425 0.5350 0.0883 1.0
C C39 4 0.4440 0.5141 0.8889 1.0
C C40 4 0.4617 0.2313 0.2981 1.0
N N41 4 0.2236 0.0835 0.9038 1.0
O O42 4 0.1309 0.1649 0.3664 1.0
O O43 4 0.2453 0.2405 0.2136 1.0
O O44 4 0.2496 0.5628 0.9660 1.0
O O45 4 0.3241 0.7069 0.1119 1.0
O O46 4 0.4862 0.1338 0.1038 1.0
]
|
[0.288,0.24,0.412,0.297,0.245,0.399,0.272,0.208,0.242,0.442,0.501,0.354,0.243,0.135,0.195,0.207,0.562,0.322,0.58,0.159,1.0,0.561,0.551,0.478,0.448,0.442,0.434,0.408,0.387,0.327,0.314,0.304,0.287,0.26,0.227,0.188,0.185,0.185,0.179,0.177]
|
COD
|
2204719
|
C17H10CuN4O4
|
data_[Cu4H40C68N16O16]
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 [10.3600]
_cell_length_b [9.6427]
_cell_length_c [14.3520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C17(NO)4]
_chemical_formula_sum '[Cu4 H40 C68 N16 O16]'
_cell_volume [1433.3376]
_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 0.3305 0.5847 0.1975 1.0
H H1 4 0.0354 0.5392 0.5687 1.0
H H2 4 0.0532 0.6538 0.3462 1.0
H H3 4 0.1412 0.1810 0.9510 1.0
H H4 4 0.1517 0.0904 0.2026 1.0
H H5 4 0.2079 0.6529 0.9016 1.0
H H6 4 0.2286 0.6280 0.6266 1.0
H H7 4 0.2362 0.0709 0.4414 1.0
H H8 4 0.3120 0.2447 0.7138 1.0
H H9 4 0.3950 0.1700 0.0190 1.0
H H10 4 0.4269 0.6474 0.8300 1.0
C C11 4 0.0114 0.2204 0.1601 1.0
C C12 4 0.0156 0.6413 0.8594 1.0
C C13 4 0.0414 0.6328 0.5841 1.0
C C14 4 0.0533 0.1429 0.4060 1.0
C C15 4 0.0634 0.2170 0.9281 1.0
C C16 4 0.0678 0.5957 0.1302 1.0
C C17 4 0.0871 0.0450 0.6516 1.0
C C18 4 0.1331 0.1825 0.1885 1.0
C C19 4 0.1392 0.5912 0.8947 1.0
C C20 4 0.1564 0.0421 0.4176 1.0
C C21 4 0.1579 0.6868 0.6195 1.0
C C22 4 0.2290 0.2171 0.6960 1.0
C C23 4 0.3380 0.5056 0.4018 1.0
C C24 4 0.4334 0.0762 0.8493 1.0
C C25 4 0.4603 0.6441 0.7704 1.0
C C26 4 0.4865 0.7227 0.0408 1.0
C C27 4 0.4997 0.6966 0.6275 1.0
N N28 4 0.1711 0.6816 0.1433 1.0
N N29 4 0.2080 0.0844 0.6792 1.0
N N30 4 0.4334 0.7378 0.7043 1.0
N N31 4 0.4589 0.0443 0.7585 1.0
O O32 4 0.2766 0.5963 0.3578 1.0
O O33 4 0.3210 0.0258 0.9869 1.0
O O34 4 0.4148 0.6214 0.0369 1.0
O O35 4 0.4476 0.2362 0.0300 1.0
]
|
[0.294,0.156,0.468,0.372,0.29,0.45,0.312,0.514,0.532,0.431,0.237,0.51,0.28,0.599,0.171,0.229,0.376,0.364,0.237,0.266,1.0,0.236,0.21,0.2,0.161,0.148,0.132,0.128,0.123,0.122,0.118,0.104,0.09,0.089,0.087,0.084,0.077,0.077,0.072,0.071]
|
COD
|
2012146
|
C13H16NO5P
|
data_[P4H64C52N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.3250]
_cell_length_b [9.6620]
_cell_length_c [15.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH16C13NO5]
_chemical_formula_sum '[P4 H64 C52 N4 O20]'
_cell_volume [1407.2430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0083 0.0245 0.0900 1.0
H H1 4 0.0250 0.1540 0.4020 1.0
H H2 4 0.0410 0.1260 0.7860 1.0
H H3 4 0.0410 0.8350 0.9050 1.0
H H4 4 0.1020 0.8204 0.1923 1.0
H H5 4 0.1060 0.4290 0.7070 1.0
H H6 4 0.1100 0.4930 0.1760 1.0
H H7 4 0.1160 0.5050 0.6180 1.0
H H8 4 0.1400 0.0550 0.8610 1.0
H H9 4 0.1540 0.0670 0.5090 1.0
H H10 4 0.1550 0.8140 0.5550 1.0
H H11 4 0.1671 0.5596 0.8581 1.0
H H12 4 0.1790 0.8580 0.7650 1.0
H H13 4 0.1931 0.4629 0.9372 1.0
H H14 4 0.2131 0.8032 0.2669 1.0
H H15 4 0.2351 0.2009 0.6715 1.0
H H16 4 0.2396 0.3885 0.4352 1.0
C C17 4 0.0141 0.7822 0.4541 1.0
C C18 4 0.0258 0.0587 0.4111 1.0
C C19 4 0.0463 0.4488 0.6608 1.0
C C20 4 0.0548 0.4682 0.1377 1.0
C C21 4 0.0629 0.3295 0.1181 1.0
C C22 4 0.0784 0.0359 0.8154 1.0
C C23 4 0.0935 0.8733 0.5026 1.0
C C24 4 0.0992 0.0096 0.4823 1.0
C C25 4 0.1357 0.0872 0.1630 1.0
C C26 4 0.1521 0.2341 0.1698 1.0
C C27 4 0.1981 0.8403 0.2106 1.0
C C28 4 0.2202 0.9932 0.2124 1.0
C C29 4 0.2350 0.5325 0.9012 1.0
N N30 4 0.1769 0.9585 0.7617 1.0
O O31 4 0.0077 0.3199 0.6261 1.0
O O32 4 0.0085 0.6457 0.4791 1.0
O O33 4 0.0372 0.8971 0.0439 1.0
O O34 4 0.1366 0.5232 0.3601 1.0
O O35 4 0.2427 0.2897 0.2187 1.0
]
|
[0.217,0.455,0.293,0.293,0.274,0.299,0.285,0.299,0.347,0.347,0.193,0.193,0.331,0.273,0.585,0.373,0.413,0.335,0.429,0.16,1.0,0.449,0.443,0.432,0.383,0.332,0.327,0.326,0.305,0.294,0.294,0.287,0.268,0.247,0.242,0.239,0.233,0.231,0.227,0.225]
|
COD
|
2238310
|
C19H22N2
|
data_[H88C76N8]
loop_
_atom_type_symbol
_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 [6.6471]
_cell_length_b [14.1216]
_cell_length_c [17.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C19N2]
_chemical_formula_sum '[H88 C76 N8]'
_cell_volume [1622.5030]
_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 0.0001 0.0138 0.1811 1.0
H H1 4 0.0101 0.8915 0.7229 1.0
H H2 4 0.0136 0.7037 0.4931 1.0
H H3 4 0.0285 0.8375 0.9930 1.0
H H4 4 0.0380 0.9652 0.3217 1.0
H H5 4 0.0480 0.0063 0.4835 1.0
H H6 4 0.0532 0.8370 0.5708 1.0
H H7 4 0.0719 0.9568 0.6511 1.0
H H8 4 0.0756 0.0499 0.0982 1.0
H H9 4 0.0924 0.6083 0.3557 1.0
H H10 4 0.1054 0.6140 0.1528 1.0
H H11 4 0.1433 0.1479 0.2408 1.0
H H12 4 0.1465 0.9834 0.7364 1.0
H H13 4 0.1783 0.1782 0.5650 1.0
H H14 4 0.1814 0.6789 0.8128 1.0
H H15 4 0.1898 0.0550 0.4202 1.0
H H16 4 0.1941 0.5666 0.5185 1.0
H H17 4 0.2080 0.2115 0.8394 1.0
H H18 4 0.2127 0.9445 0.4386 1.0
H H19 4 0.2138 0.6627 0.9478 1.0
H H20 4 0.2243 0.4581 0.6815 1.0
H H21 4 0.2436 0.4326 0.5916 1.0
C C22 4 0.0134 0.3127 0.2954 1.0
C C23 4 0.0203 0.8309 0.0476 1.0
C C24 4 0.0296 0.0698 0.1496 1.0
C C25 4 0.0366 0.4743 0.1286 1.0
C C26 4 0.1056 0.7023 0.5352 1.0
C C27 4 0.1166 0.9312 0.7009 1.0
C C28 4 0.1172 0.9971 0.4340 1.0
C C29 4 0.1236 0.3008 0.1554 1.0
C C30 4 0.1306 0.7819 0.5811 1.0
C C31 4 0.1490 0.3832 0.1112 1.0
C C32 4 0.1692 0.3308 0.4167 1.0
C C33 4 0.1779 0.8125 0.1701 1.0
C C34 4 0.1815 0.5567 0.1396 1.0
C C35 4 0.1904 0.3215 0.3372 1.0
C C36 4 0.1940 0.8218 0.0897 1.0
C C37 4 0.1941 0.1284 0.1888 1.0
C C38 4 0.2136 0.6209 0.5502 1.0
C C39 4 0.2274 0.7960 0.2908 1.0
C C40 4 0.2325 0.2179 0.1421 1.0
N N41 4 0.0223 0.8018 0.2831 1.0
N N42 4 0.1738 0.1983 0.7258 1.0
]
|
[0.286,0.158,0.187,0.239,0.575,0.267,0.267,0.508,0.318,0.425,0.237,0.237,0.263,0.263,0.15,0.228,0.282,0.282,0.239,0.282,1.0,0.458,0.457,0.402,0.219,0.213,0.21,0.189,0.184,0.182,0.182,0.18,0.161,0.16,0.153,0.152,0.14,0.139,0.138,0.138]
|
COD
|
2229454
|
C25H21NO
|
data_[H84C100N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6117]
_cell_length_b [16.4344]
_cell_length_c [17.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C25NO]
_chemical_formula_sum '[H84 C100 N4 O4]'
_cell_volume [1858.1782]
_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 0.0011 0.2348 0.3215 1.0
H H1 4 0.0154 0.5214 0.6496 1.0
H H2 4 0.0293 0.6760 0.4563 1.0
H H3 4 0.0347 0.5568 0.0486 1.0
H H4 4 0.0730 0.5347 0.1815 1.0
H H5 4 0.1317 0.1357 0.8079 1.0
H H6 4 0.1795 0.1679 0.4775 0.379
H H7 4 0.2194 0.0190 0.0403 1.0
H H8 4 0.2730 0.1387 0.9971 1.0
H H9 4 0.2805 0.5318 0.3116 1.0
H H10 4 0.2821 0.7205 0.1228 1.0
H H11 4 0.2994 0.0507 0.2810 1.0
H H12 4 0.3279 0.5761 0.0001 1.0
H H13 4 0.3337 0.1247 0.5546 0.379
H H14 4 0.3402 0.0755 0.4138 1.0
H H15 4 0.3417 0.6857 0.2855 1.0
H H16 4 0.3610 0.2233 0.2619 1.0
H H17 4 0.4003 0.6160 0.4080 1.0
H H18 4 0.4223 0.0440 0.8018 1.0
H H19 4 0.4306 0.6653 0.5808 1.0
H H20 4 0.4338 0.6388 0.8011 0.621
H H21 4 0.4387 0.1140 0.6106 0.621
H H22 4 0.4431 0.5244 0.5580 1.0
C C23 4 0.0172 0.1418 0.8308 1.0
C C24 4 0.0601 0.7186 0.6614 1.0
C C25 4 0.0703 0.5739 0.6440 1.0
C C26 4 0.1092 0.1923 0.0783 1.0
C C27 4 0.1412 0.1734 0.1639 1.0
C C28 4 0.1593 0.2164 0.5801 1.0
C C29 4 0.1705 0.5556 0.0832 1.0
C C30 4 0.1934 0.5421 0.1622 1.0
C C31 4 0.2275 0.7270 0.6283 1.0
C C32 4 0.2383 0.5818 0.6106 1.0
C C33 4 0.2620 0.1754 0.5321 0.379
C C34 4 0.2920 0.1956 0.6614 1.0
C C35 4 0.3061 0.1678 0.0484 1.0
C C36 4 0.3154 0.6590 0.6033 1.0
C C37 4 0.3291 0.5075 0.5817 1.0
C C38 4 0.3329 0.2206 0.2036 1.0
C C39 4 0.3436 0.5674 0.0544 1.0
C C40 4 0.3847 0.2444 0.5454 1.0
C C41 4 0.3906 0.5394 0.2136 1.0
C C42 4 0.4110 0.5160 0.2977 1.0
C C43 4 0.4355 0.0520 0.3155 1.0
C C44 4 0.4599 0.0663 0.3945 1.0
C C45 4 0.4610 0.7285 0.8785 1.0
C C46 4 0.4703 0.1583 0.6498 0.621
C C47 4 0.4720 0.6955 0.3278 1.0
C C48 4 0.4750 0.1273 0.1126 1.0
N N49 4 0.4113 0.0517 0.1441 1.0
O O50 4 0.0198 0.1389 0.1940 1.0
]
|
[0.167,0.215,0.231,0.214,0.358,0.323,0.154,0.32,0.284,0.237,0.316,0.522,0.178,0.539,0.247,0.267,0.52,0.294,0.337,0.235,1.0,0.89,0.651,0.307,0.208,0.191,0.178,0.148,0.142,0.128,0.125,0.122,0.119,0.116,0.116,0.109,0.1,0.099,0.097,0.092]
|
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