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
|
2223068
|
C28H46Cl2N2O6Sn4
|
data_[Sn16H184C112N8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.8723]
_cell_length_b [9.8723]
_cell_length_c [38.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Sn2H23C14NClO3]
_chemical_formula_sum '[Sn16 H184 C112 N8 Cl8 O24]'
_cell_volume [3705.6826]
_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
[
Sn Sn0 8 0.0329 0.8351 0.7859 1.0
Sn Sn1 4 0.1407 0.8593 0.2500 1.0
Sn Sn2 4 0.1706 0.1706 0.0000 1.0
H H3 8 0.0002 0.1237 0.5299 1.0
H H4 8 0.0009 0.3022 0.7900 1.0
H H5 8 0.0026 0.9723 0.6607 1.0
H H6 8 0.0091 0.6418 0.4876 1.0
H H7 8 0.0248 0.1648 0.1820 1.0
H H8 8 0.0369 0.4452 0.6354 1.0
H H9 8 0.0376 0.7650 0.4613 1.0
H H10 8 0.0432 0.7393 0.0887 0.5
H H11 8 0.0714 0.2628 0.8857 1.0
H H12 8 0.0747 0.1547 0.4725 1.0
H H13 8 0.0782 0.7565 0.1065 0.5
H H14 8 0.0811 0.3406 0.9529 1.0
H H15 8 0.0841 0.8141 0.1245 0.5
H H16 8 0.0862 0.8253 0.9383 1.0
H H17 8 0.0873 0.3394 0.2455 1.0
H H18 8 0.0900 0.3367 0.3948 0.5
H H19 8 0.0983 0.6064 0.2667 1.0
H H20 8 0.1023 0.8457 0.6560 1.0
H H21 8 0.1070 0.1891 0.3776 0.5
H H22 8 0.1214 0.3344 0.3902 0.5
H H23 8 0.1406 0.6441 0.0345 1.0
H H24 8 0.1549 0.6823 0.3008 1.0
H H25 8 0.1628 0.2087 0.3662 0.5
H H26 8 0.1754 0.8192 0.4092 0.5
H H27 8 0.1826 0.7999 0.3707 0.5
H H28 8 0.2000 0.2384 0.2605 1.0
H H29 8 0.2252 0.7734 0.0893 0.5
H H30 8 0.2406 0.7423 0.9008 1.0
C C31 8 0.0190 0.4525 0.8696 1.0
C C32 8 0.0328 0.2924 0.9717 1.0
C C33 8 0.0447 0.3385 0.0727 1.0
C C34 8 0.0454 0.8956 0.6727 1.0
C C35 8 0.0496 0.5529 0.8466 1.0
C C36 8 0.0545 0.0612 0.4803 1.0
C C37 8 0.0736 0.7406 0.5745 1.0
C C38 8 0.0917 0.6885 0.2810 1.0
C C39 8 0.0948 0.8654 0.5557 1.0
C C40 8 0.0952 0.3346 0.8702 1.0
C C41 8 0.1125 0.2875 0.3729 0.5
C C42 8 0.1189 0.7656 0.1039 0.5
C C43 8 0.1200 0.2926 0.2665 1.0
C C44 8 0.1412 0.3067 0.3657 0.5
C C45 8 0.1759 0.7520 0.1109 0.5
C C46 8 0.1778 0.7058 0.5983 1.0
N N47 8 0.0212 0.9194 0.5323 1.0
Cl Cl48 8 0.0158 0.7589 0.1963 1.0
O O49 8 0.0067 0.0075 0.7532 0.5
O O50 8 0.0180 0.3247 0.3450 1.0
O O51 8 0.1449 0.3159 0.0505 1.0
O O52 4 0.1810 0.8190 0.7500 1.0
]
|
[0.103,0.539,0.175,0.271,0.351,0.288,0.15,0.62,0.471,0.21,0.613,0.329,0.324,0.312,0.285,0.481,0.647,0.387,0.161,0.141,1.0,0.774,0.588,0.46,0.45,0.446,0.44,0.427,0.397,0.392,0.385,0.385,0.384,0.382,0.372,0.363,0.333,0.32,0.303,0.302]
|
COD
|
2222730
|
C7H7ClN4O2
|
data_[H56C56N32Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9690]
_cell_length_b [7.8064]
_cell_length_c [16.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C7N4ClO2]
_chemical_formula_sum '[H56 C56 N32 Cl8 O16]'
_cell_volume [1797.7300]
_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 0.0272 0.1644 0.9787 1.0
H H1 8 0.0835 0.1840 0.6656 1.0
H H2 8 0.0859 0.4590 0.3466 1.0
H H3 8 0.2084 0.1188 0.2620 1.0
H H4 8 0.2147 0.4668 0.9323 1.0
H H5 8 0.2150 0.2649 0.7669 1.0
H H6 8 0.2195 0.0196 0.4066 1.0
C C7 8 0.0205 0.3067 0.4275 1.0
C C8 8 0.0205 0.2385 0.5043 1.0
C C9 8 0.0902 0.4163 0.3992 1.0
C C10 8 0.0951 0.2865 0.5542 1.0
C C11 8 0.1662 0.4615 0.4499 1.0
C C12 8 0.1672 0.3960 0.5278 1.0
C C13 8 0.1976 0.3301 0.6569 1.0
N N14 8 0.0615 0.2660 0.1264 1.0
N N15 8 0.1167 0.2489 0.6349 1.0
N N16 8 0.2295 0.4189 0.5934 1.0
N N17 8 0.2396 0.3248 0.7289 1.0
Cl Cl18 8 0.0968 0.0965 0.8276 1.0
O O19 8 0.0723 0.3483 0.1887 1.0
O O20 8 0.1175 0.1546 0.1053 1.0
]
|
[0.297,0.316,0.43,0.997,0.46,0.958,0.648,0.63,0.188,0.239,0.283,0.472,0.535,0.566,0.691,0.313,0.862,0.692,0.74,0.962,1.0,0.882,0.381,0.354,0.27,0.245,0.242,0.23,0.223,0.22,0.218,0.203,0.166,0.155,0.154,0.154,0.144,0.124,0.119,0.114]
|
COD
|
2209275
|
C14H18Cl2N2Pd
|
data_[H36Pd2C28N4Cl4]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1411]
_cell_length_b [15.5010]
_cell_length_c [9.2357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18PdC14(NCl)2]
_chemical_formula_sum '[H36 Pd2 C28 N4 Cl4]'
_cell_volume [786.3934]
_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 0.0342 0.0590 0.6008 1.0
H H1 4 0.0680 0.1201 0.7447 1.0
H H2 4 0.1800 0.2076 0.0190 1.0
H H3 4 0.1828 0.5745 0.8565 1.0
H H4 4 0.2314 0.7407 0.6351 1.0
H H5 4 0.2391 0.5069 0.3455 1.0
H H6 4 0.3390 0.6334 0.2860 1.0
H H7 4 0.3610 0.0740 0.3733 1.0
H H8 4 0.4661 0.1986 0.5206 1.0
Pd Pd9 2 0.0000 0.0000 0.0000 1.0
C C10 4 0.0022 0.5893 0.2171 1.0
C C11 4 0.0093 0.5685 0.8127 1.0
C C12 4 0.1110 0.7219 0.1330 1.0
C C13 4 0.1339 0.2417 0.4589 1.0
C C14 4 0.1751 0.6459 0.2221 1.0
C C15 4 0.2403 0.1106 0.3723 1.0
C C16 4 0.3022 0.1857 0.4592 1.0
N N17 4 0.0738 0.5077 0.3025 1.0
Cl Cl18 4 0.3837 0.5564 0.6465 1.0
]
|
[0.259,0.367,0.177,0.377,0.239,0.379,0.477,0.361,0.888,0.56,0.487,0.741,0.135,0.357,0.615,0.385,0.435,0.505,0.48,0.447,1.0,0.693,0.653,0.539,0.507,0.465,0.444,0.406,0.382,0.378,0.353,0.341,0.328,0.318,0.318,0.311,0.283,0.277,0.25,0.245]
|
COD
|
2229829
|
Cu2S4SiZn
|
data_[Zn2Cu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4374]
_cell_length_b [6.4001]
_cell_length_c [6.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnCu2SiS4]
_chemical_formula_sum '[Zn2 Cu4 Si2 S8]'
_cell_volume [292.2361]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.3475 0.8412 1.0
Cu Cu1 4 0.2474 0.1743 0.3372 1.0
Si Si2 2 0.0000 0.6743 0.3451 1.0
S S3 4 0.2373 0.8276 0.4589 1.0
S S4 2 0.0000 0.3611 0.4632 1.0
S S5 2 0.0000 0.6784 0.9961 1.0
]
|
[0.58,0.669,0.266,0.548,0.514,0.548,0.514,0.31,0.731,0.359,0.646,0.731,0.646,0.88,0.777,0.777,0.88,0.8,0.384,0.774,1.0,0.955,0.882,0.669,0.659,0.658,0.634,0.468,0.455,0.445,0.439,0.42,0.412,0.382,0.379,0.375,0.374,0.302,0.3,0.297]
|
COD
|
2225748
|
C16H17NO
|
data_[H68.0C64N4O4]
loop_
_atom_type_symbol
_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 [10.5174]
_cell_length_b [14.9616]
_cell_length_c [8.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16NO]
_chemical_formula_sum '[H68.0 C64 N4 O4]'
_cell_volume [1353.5411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0135 0.1703 0.8415 0.18
H H1 4 0.0187 0.6144 0.6829 0.82
H H2 4 0.0395 0.7137 0.6386 0.82
H H3 4 0.0564 0.0695 0.4640 1.0
H H4 4 0.1037 0.6021 0.6872 0.18
H H5 4 0.1248 0.7014 0.6430 0.18
H H6 4 0.1480 0.5359 0.1979 1.0
H H7 4 0.1568 0.6457 0.6673 0.82
H H8 4 0.1967 0.5705 0.4565 1.0
H H9 4 0.2121 0.1379 0.3629 1.0
H H10 4 0.2417 0.6888 0.9676 0.4
H H11 4 0.2474 0.2309 0.7576 1.0
H H12 4 0.2647 0.7452 0.9493 0.6
H H13 4 0.2857 0.6600 0.0554 0.6
H H14 4 0.3316 0.7271 0.5186 0.4
H H15 4 0.3363 0.5544 0.8744 1.0
H H16 4 0.3440 0.0881 0.7807 1.0
H H17 4 0.3526 0.6877 0.1247 0.4
H H18 4 0.3756 0.7442 0.1063 0.6
H H19 4 0.3787 0.0513 0.1950 0.27
H H20 4 0.3991 0.0283 0.1104 0.73
H H21 4 0.4428 0.0754 0.2730 0.73
H H22 4 0.4525 0.5535 0.3182 0.73
H H23 4 0.4536 0.2198 0.0266 1.0
H H24 4 0.4728 0.5765 0.2336 0.27
H H25 4 0.4834 0.0294 0.1038 0.27
C C26 4 0.0238 0.6279 0.4574 1.0
C C27 4 0.0366 0.0838 0.3589 1.0
C C28 4 0.0633 0.6526 0.6269 1.0
C C29 4 0.0850 0.5639 0.2377 1.0
C C30 4 0.0998 0.1484 0.1421 1.0
C C31 4 0.1141 0.5851 0.3927 1.0
C C32 4 0.1290 0.1253 0.2983 1.0
C C33 4 0.2037 0.1933 0.0818 1.0
C C34 4 0.3291 0.7088 0.0193 1.0
C C35 4 0.3810 0.1924 0.6551 1.0
C C36 4 0.4021 0.1089 0.7261 1.0
C C37 4 0.4072 0.5894 0.8659 1.0
C C38 4 0.4249 0.6727 0.9361 1.0
C C39 4 0.4674 0.2244 0.5741 1.0
C C40 4 0.4682 0.0333 0.2051 1.0
C C41 4 0.4920 0.5565 0.7833 1.0
N N42 4 0.2725 0.2427 0.6755 1.0
O O43 4 0.2239 0.1720 0.9572 1.0
]
|
[0.259,0.292,0.34,0.44,0.214,0.284,0.427,0.385,0.235,0.229,0.349,0.168,0.546,0.208,0.163,0.502,0.393,0.145,0.265,0.194,1.0,0.564,0.458,0.448,0.438,0.418,0.407,0.406,0.404,0.361,0.352,0.296,0.284,0.283,0.281,0.243,0.23,0.212,0.209,0.202]
|
COD
|
2235491
|
C15H12N2OS
|
data_[H48C60S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7849]
_cell_length_b [9.2643]
_cell_length_c [9.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15SN2O]
_chemical_formula_sum '[H48 C60 S4 N8 O4]'
_cell_volume [1283.2373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0114 0.7123 1.0
H H1 4 0.0292 0.1246 0.0038 1.0
H H2 4 0.1340 0.0210 0.4487 1.0
H H3 4 0.1565 0.0380 0.8559 1.0
H H4 4 0.1767 0.6038 0.8788 1.0
H H5 4 0.1814 0.0949 0.1520 1.0
H H6 4 0.2448 0.2364 0.8290 1.0
H H7 4 0.3370 0.7390 0.8250 1.0
H H8 4 0.3892 0.0686 0.9207 1.0
H H9 4 0.4175 0.0378 0.4126 1.0
H H10 4 0.4504 0.2413 0.5739 1.0
H H11 4 0.4649 0.2439 0.3154 1.0
C C12 4 0.0006 0.6913 0.9068 1.0
C C13 4 0.0379 0.0899 0.6995 1.0
C C14 4 0.0542 0.1916 0.0755 1.0
C C15 4 0.0989 0.6793 0.0063 1.0
C C16 4 0.1304 0.1066 0.7863 1.0
C C17 4 0.1457 0.1740 0.1637 1.0
C C18 4 0.1652 0.5721 0.9668 1.0
C C19 4 0.1836 0.2248 0.7694 1.0
C C20 4 0.3187 0.7279 0.1156 1.0
C C21 4 0.3670 0.5624 0.5756 1.0
C C22 4 0.3759 0.5699 0.7227 1.0
C C23 4 0.3949 0.0619 0.0177 1.0
C C24 4 0.4122 0.0437 0.3157 1.0
C C25 4 0.4312 0.1748 0.1099 1.0
C C26 4 0.4399 0.1659 0.2567 1.0
S S27 4 0.2777 0.5495 0.1007 1.0
N N28 4 0.3313 0.6925 0.5105 1.0
N N29 4 0.3438 0.7053 0.7445 1.0
O O30 4 0.1245 0.7445 0.6115 1.0
]
|
[0.175,0.291,0.456,0.417,0.445,0.432,0.433,0.256,0.263,0.557,0.224,0.175,0.358,0.854,0.601,0.352,0.455,0.666,0.564,0.453,1.0,0.927,0.784,0.73,0.723,0.68,0.586,0.58,0.542,0.468,0.46,0.429,0.422,0.422,0.401,0.398,0.375,0.347,0.337,0.296]
|
COD
|
2216287
|
C56H42N4O16Zn3
|
data_[Zn6H84C112N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5340]
_cell_length_b [11.6820]
_cell_length_c [22.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3H42C56(NO4)4]
_chemical_formula_sum '[Zn6 H84 C112 N8 O32]'
_cell_volume [2525.4410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1800 0.7414 0.0188 1.0
Zn Zn1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0113 0.0326 0.8179 0.322
H H3 4 0.0172 0.0008 0.8596 0.322
H H4 4 0.0327 0.0582 0.7222 1.0
H H5 4 0.0470 0.7241 0.8365 1.0
H H6 4 0.0643 0.5010 0.9490 1.0
H H7 4 0.1419 0.6331 0.2989 1.0
H H8 4 0.1462 0.6499 0.1976 0.678
H H9 4 0.1518 0.1790 0.4454 1.0
H H10 4 0.1737 0.6318 0.1605 0.678
H H11 4 0.1831 0.0708 0.6365 1.0
H H12 4 0.2182 0.1974 0.3029 1.0
H H13 4 0.2226 0.0818 0.9377 1.0
H H14 4 0.2408 0.5097 0.8438 1.0
H H15 4 0.3241 0.1295 0.8088 1.0
H H16 4 0.3386 0.0196 0.9238 1.0
H H17 4 0.3727 0.0612 0.9945 1.0
H H18 4 0.3754 0.6513 0.9078 1.0
H H19 4 0.3844 0.2192 0.5075 1.0
H H20 4 0.3941 0.5046 0.2118 1.0
H H21 4 0.4075 0.6090 0.7475 1.0
H H22 4 0.4156 0.7064 0.2820 1.0
H H23 4 0.4383 0.6079 0.6250 1.0
H H24 4 0.4525 0.0606 0.1486 1.0
C C25 4 0.0062 0.6157 0.7625 1.0
C C26 4 0.0172 0.6014 0.7046 1.0
C C27 4 0.0528 0.7149 0.7972 1.0
C C28 4 0.0703 0.6880 0.6792 1.0
C C29 4 0.0770 0.6712 0.6154 1.0
C C30 4 0.1079 0.6993 0.2743 1.0
C C31 4 0.1137 0.7101 0.2141 1.0
C C32 4 0.1211 0.2295 0.0766 1.0
C C33 4 0.1591 0.0141 0.4750 1.0
C C34 4 0.2116 0.1231 0.4725 1.0
C C35 4 0.2534 0.5826 0.4692 1.0
C C36 4 0.2557 0.2265 0.6291 1.0
C C37 4 0.2638 0.1158 0.6520 1.0
C C38 4 0.3010 0.0300 0.9550 1.0
C C39 4 0.3135 0.2069 0.3302 1.0
C C40 4 0.3358 0.0040 0.3700 1.0
C C41 4 0.3491 0.1471 0.5094 1.0
C C42 4 0.3762 0.1910 0.8334 1.0
C C43 4 0.3774 0.5453 0.0505 1.0
C C44 4 0.3775 0.2060 0.1542 1.0
C C45 4 0.3898 0.0706 0.6977 1.0
C C46 4 0.3929 0.1147 0.3684 1.0
C C47 4 0.4157 0.5803 0.9082 1.0
C C48 4 0.4387 0.0626 0.5507 1.0
C C49 4 0.4641 0.6351 0.0916 1.0
C C50 4 0.4803 0.6783 0.6261 1.0
C C51 4 0.4921 0.6386 0.7784 1.0
C C52 4 0.4964 0.7487 0.7990 1.0
N N53 4 0.2395 0.5688 0.0130 1.0
N N54 4 0.4015 0.7377 0.0892 1.0
O O55 4 0.0132 0.2092 0.5570 1.0
O O56 4 0.0230 0.0108 0.8252 0.322
O O57 4 0.0408 0.5760 0.5885 1.0
O O58 4 0.1207 0.7453 0.0934 1.0
O O59 4 0.1265 0.1321 0.0536 1.0
O O60 4 0.1654 0.6262 0.1945 0.678
O O61 4 0.1844 0.5830 0.5041 1.0
O O62 4 0.2826 0.6736 0.4513 1.0
O O63 4 0.3791 0.0976 0.1337 1.0
]
|
[0.096,0.264,0.193,0.322,0.106,0.255,0.589,0.367,0.461,0.437,0.579,0.168,0.462,0.156,0.495,0.462,0.428,0.602,0.584,0.294,1.0,0.908,0.602,0.578,0.543,0.485,0.445,0.444,0.408,0.37,0.33,0.319,0.315,0.314,0.311,0.307,0.3,0.291,0.278,0.277]
|
COD
|
2206932
|
C14H10ClN3O4
|
data_[H20C28N6Cl2O8]
loop_
_atom_type_symbol
_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 [7.1737]
_cell_length_b [8.2486]
_cell_length_c [12.1873]
_cell_angle_alpha [91.4180]
_cell_angle_beta [106.1570]
_cell_angle_gamma [99.4000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C14N3ClO4]
_chemical_formula_sum '[H20 C28 N6 Cl2 O8]'
_cell_volume [681.4965]
_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 0.0077 0.3415 0.0574 1.0
H H1 2 0.0160 0.6630 0.3585 1.0
H H2 2 0.0687 0.8851 0.7690 1.0
H H3 2 0.1256 0.2053 0.9300 1.0
H H4 2 0.2205 0.7568 0.6558 1.0
H H5 2 0.2364 0.2206 0.6184 1.0
H H6 2 0.3206 0.6373 0.8718 1.0
H H7 2 0.3874 0.0954 0.5045 1.0
H H8 2 0.4004 0.4963 0.3815 1.0
H H9 2 0.4396 0.5028 0.7439 1.0
C C10 2 0.0060 0.7528 0.5068 1.0
C C11 2 0.0072 0.8625 0.6909 1.0
C C12 2 0.0982 0.7859 0.6234 1.0
C C13 2 0.1426 0.3445 0.0720 1.0
C C14 2 0.1737 0.0946 0.3568 1.0
C C15 2 0.1752 0.2006 0.5401 1.0
C C16 2 0.1847 0.5142 0.2502 1.0
C C17 2 0.2118 0.2640 0.9957 1.0
C C18 2 0.2494 0.6095 0.4553 1.0
C C19 2 0.2654 0.1254 0.4724 1.0
C C20 2 0.2716 0.4305 0.1708 1.0
C C21 2 0.4123 0.2726 0.0192 1.0
C C22 2 0.4555 0.6416 0.8851 1.0
C C23 2 0.4731 0.4381 0.1909 1.0
N N24 2 0.0857 0.6759 0.4300 1.0
N N25 2 0.2953 0.5392 0.3621 1.0
N N26 2 0.4892 0.1889 0.9371 1.0
Cl Cl27 2 0.2868 0.9991 0.2701 1.0
O O28 2 0.0239 0.5553 0.2151 1.0
O O29 2 0.3401 0.8288 0.0323 1.0
O O30 2 0.3598 0.6070 0.5514 1.0
O O31 2 0.3794 0.1443 0.8425 1.0
]
|
[0.301,0.286,0.188,0.57,0.443,0.302,0.62,0.457,0.349,0.529,0.426,0.306,0.437,0.582,0.347,0.502,0.473,0.378,0.517,0.241,1.0,0.806,0.367,0.169,0.126,0.097,0.095,0.09,0.088,0.083,0.076,0.071,0.071,0.069,0.068,0.067,0.067,0.065,0.058,0.057]
|
COD
|
4336538
|
C22H39LiMgN4Si2
|
data_[Li4Mg4Si8H156C88N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.4769]
_cell_length_b [12.6948]
_cell_length_c [13.5233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMgSi2H39(C11N2)2]
_chemical_formula_sum '[Li4 Mg4 Si8 H156 C88 N16]'
_cell_volume [2629.6869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3800 0.4880 0.3000 0.28
Li Li1 4 0.3680 0.4910 0.0050 0.72
Mg Mg2 4 0.3580 0.4908 0.4930 0.28
Mg Mg3 4 0.3827 0.4968 0.8007 0.72
Si Si4 4 0.0721 0.0337 0.0262 1.0
Si Si5 4 0.1718 0.4670 0.7722 1.0
H H6 4 0.0269 0.2594 0.9565 1.0
H H7 4 0.0300 0.1953 0.3301 1.0
H H8 4 0.0310 0.3209 0.3215 1.0
H H9 4 0.0372 0.1497 0.5115 1.0
H H10 4 0.0455 0.4214 0.6016 1.0
H H11 4 0.0676 0.4747 0.8385 1.0
H H12 4 0.0709 0.1111 0.6385 1.0
H H13 4 0.0888 0.0008 0.8638 1.0
H H14 4 0.0918 0.3168 0.6707 1.0
H H15 4 0.1017 0.3725 0.1898 1.0
H H16 4 0.1130 0.1209 0.9022 1.0
H H17 4 0.1180 0.1044 0.2108 1.0
H H18 4 0.1306 0.3766 0.6004 1.0
H H19 4 0.1342 0.1898 0.1358 1.0
H H20 4 0.1380 0.3848 0.9053 1.0
H H21 4 0.1395 0.1339 0.5944 1.0
H H22 4 0.1620 0.4941 0.4385 1.0
H H23 4 0.1817 0.0293 0.9688 1.0
H H24 4 0.1825 0.3908 0.1670 1.0
H H25 4 0.1991 0.3499 0.2877 1.0
H H26 4 0.1993 0.2653 0.4349 1.0
H H27 4 0.2006 0.0935 0.1904 1.0
H H28 4 0.2208 0.2400 0.8486 1.0
H H29 4 0.2386 0.1708 0.5238 1.0
H H30 4 0.2610 0.2902 0.5659 1.0
H H31 4 0.2803 0.0811 0.8369 1.0
H H32 4 0.2810 0.2559 0.0836 0.72
H H33 4 0.2818 0.3099 0.0860 0.28
H H34 4 0.3153 0.4463 0.0911 0.72
H H35 4 0.3205 0.0866 0.1577 0.72
H H36 4 0.3301 0.1086 0.0702 0.28
H H37 4 0.3312 0.2589 0.2184 0.72
H H38 4 0.3368 0.3071 0.2216 0.28
H H39 4 0.3426 0.0775 0.4916 1.0
H H40 4 0.3485 0.4864 0.1833 0.28
H H41 4 0.3594 0.1153 0.2019 0.28
H H42 4 0.3683 0.1163 0.0860 0.72
H H43 4 0.4052 0.0772 0.8127 1.0
H H44 4 0.4055 0.2652 0.0760 0.28
H H45 4 0.4086 0.3134 0.0801 0.72
H H46 4 0.4127 0.4840 0.1314 0.72
H H47 4 0.4212 0.1204 0.2209 0.72
H H48 4 0.4291 0.0841 0.1621 0.28
H H49 4 0.4398 0.4391 0.2057 0.28
H H50 4 0.4604 0.2629 0.2107 0.28
H H51 4 0.4618 0.3119 0.2150 0.72
H H52 4 0.4655 0.0794 0.4664 1.0
H H53 4 0.4755 0.2480 0.7104 1.0
C C54 4 0.0810 0.1071 0.5733 1.0
C C55 4 0.1017 0.3859 0.6463 1.0
C C56 4 0.1196 0.0479 0.9286 1.0
C C57 4 0.1298 0.4569 0.8760 1.0
C C58 4 0.1393 0.1151 0.1564 1.0
C C59 4 0.1627 0.3954 0.2235 1.0
C C60 4 0.2500 0.2413 0.5044 1.0
C C61 4 0.2708 0.2384 0.8381 1.0
C C62 4 0.3062 0.1452 0.8317 1.0
C C63 4 0.3098 0.3336 0.8291 1.0
C C64 4 0.3274 0.2376 0.4871 1.0
C C65 4 0.3384 0.2448 0.1513 0.72
C C66 4 0.3405 0.3200 0.1520 0.28
C C67 4 0.3643 0.1324 0.1542 0.72
C C68 4 0.3664 0.1425 0.4843 1.0
C C69 4 0.3764 0.4388 0.1520 1.0
C C70 4 0.3780 0.1270 0.1450 0.28
C C71 4 0.3805 0.1423 0.8174 1.0
C C72 4 0.4020 0.2500 0.1450 0.28
C C73 4 0.4036 0.3245 0.1492 0.72
C C74 4 0.4163 0.2361 0.8104 1.0
C C75 4 0.4353 0.3341 0.4677 1.0
C C76 4 0.4396 0.1437 0.4709 1.0
C C77 4 0.4755 0.2393 0.4639 1.0
C C78 4 0.4952 0.2426 0.7914 1.0
N N79 4 0.2810 0.4341 0.8311 1.0
N N80 4 0.3607 0.3297 0.4776 1.0
N N81 4 0.3823 0.3306 0.8162 1.0
N N82 4 0.4621 0.4342 0.4612 1.0
]
|
[0.724,0.828,0.295,0.51,0.219,0.487,0.51,0.728,0.551,0.487,0.408,0.408,0.613,0.551,0.828,0.955,0.955,0.763,0.613,0.676,1.0,0.865,0.828,0.827,0.813,0.765,0.716,0.679,0.666,0.659,0.622,0.618,0.595,0.582,0.542,0.54,0.534,0.53,0.527,0.499]
|
COD
|
1542339
|
C340H338
|
data_[H1352.0C1360]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [40.4249]
_cell_length_b [19.5832]
_cell_length_c [34.5941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H169C170]
_chemical_formula_sum '[H1352.0 C1360]'
_cell_volume [26525.5598]
_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 0.0005 0.1831 0.0261 0.468
H H1 8 0.0007 0.2831 0.7822 0.5
H H2 8 0.0012 0.0797 0.7031 0.5
H H3 8 0.0017 0.2676 0.7850 0.5
H H4 8 0.0036 0.0642 0.7703 0.5
H H5 8 0.0045 0.1092 0.8354 0.5
H H6 8 0.0048 0.1877 0.9630 1.0
H H7 8 0.0054 0.3389 0.3113 0.532
H H8 8 0.0058 0.2402 0.8480 0.5
H H9 8 0.0077 0.1030 0.0507 0.532
H H10 8 0.0088 0.1142 0.1048 0.468
H H11 8 0.0099 0.2710 0.2892 0.532
H H12 8 0.0112 0.1744 0.0316 0.532
H H13 8 0.0122 0.2880 0.2926 0.468
H H14 8 0.0139 0.2280 0.2197 0.468
H H15 8 0.0140 0.1796 0.6649 0.5
H H16 8 0.0165 0.1051 0.1221 0.532
H H17 8 0.0177 0.1644 0.8570 0.5
H H18 8 0.0185 0.3353 0.3662 0.468
H H19 8 0.0188 0.3309 0.3810 0.532
H H20 8 0.0197 0.1635 0.1813 0.532
H H21 8 0.0203 0.1508 0.1706 0.468
H H22 8 0.0213 0.1821 0.6551 0.5
H H23 8 0.0218 0.0460 0.2947 1.0
H H24 8 0.0220 0.2725 0.4402 0.532
H H25 8 0.0251 0.1436 0.4711 0.532
H H26 8 0.0257 0.4848 0.2277 1.0
H H27 8 0.0259 0.1766 0.8440 0.5
H H28 8 0.0266 0.3000 0.2097 0.468
H H29 8 0.0267 0.2961 0.2099 0.532
H H30 8 0.0271 0.4311 0.1692 1.0
H H31 8 0.0279 0.3984 0.7327 1.0
H H32 8 0.0282 0.1345 0.4669 0.468
H H33 8 0.0299 0.3314 0.6772 1.0
H H34 8 0.0300 0.2987 0.4320 0.468
H H35 8 0.0307 0.0141 0.9098 1.0
H H36 8 0.0319 0.3938 0.0945 1.0
H H37 8 0.0358 0.0916 0.9209 1.0
H H38 8 0.0358 0.0088 0.4812 1.0
H H39 8 0.0369 0.2103 0.4801 0.468
H H40 8 0.0387 0.0638 0.3395 1.0
H H41 8 0.0387 0.3874 0.0304 1.0
H H42 8 0.0404 0.3950 0.9214 1.0
H H43 8 0.0411 0.4083 0.5238 1.0
H H44 8 0.0435 0.0681 0.9924 1.0
H H45 8 0.0440 0.4847 0.9957 1.0
H H46 8 0.0493 0.0299 0.6463 1.0
H H47 8 0.0502 0.4375 0.3610 1.0
H H48 8 0.0578 0.0162 0.3157 1.0
H H49 8 0.0590 0.0561 0.8966 1.0
H H50 8 0.0595 0.0843 0.2458 1.0
H H51 8 0.0612 0.2501 0.1084 0.364
H H52 8 0.0617 0.2182 0.9814 1.0
H H53 8 0.0641 0.1778 0.5662 1.0
H H54 8 0.0660 0.0966 0.6346 1.0
H H55 8 0.0663 0.4522 0.8338 1.0
H H56 8 0.0663 0.1691 0.3514 1.0
H H57 8 0.0677 0.2693 0.8183 1.0
H H58 8 0.0688 0.3991 0.3327 1.0
H H59 8 0.0689 0.2922 0.1236 0.636
H H60 8 0.0690 0.0113 0.0135 1.0
H H61 8 0.0698 0.2683 0.8858 1.0
H H62 8 0.0711 0.0704 0.4394 1.0
H H63 8 0.0714 0.2030 0.0766 0.364
H H64 8 0.0717 0.2006 0.0777 0.636
H H65 8 0.0727 0.0750 0.6796 1.0
H H66 8 0.0743 0.0325 0.0978 1.0
H H67 8 0.0786 0.3835 0.3786 1.0
H H68 8 0.0790 0.1796 0.1213 0.364
H H69 8 0.0803 0.1588 0.9290 1.0
H H70 8 0.0805 0.1254 0.7838 1.0
H H71 8 0.0807 0.2715 0.7430 1.0
H H72 8 0.0809 0.0574 0.7600 1.0
H H73 8 0.0820 0.0704 0.1692 1.0
H H74 8 0.0850 0.1784 0.2261 1.0
H H75 8 0.0855 0.4927 0.8069 1.0
H H76 8 0.0905 0.3303 0.2584 1.0
H H77 8 0.0906 0.1590 0.1155 0.636
H H78 8 0.0910 0.2523 0.1603 0.636
H H79 8 0.0913 0.2629 0.3318 1.0
H H80 8 0.0913 0.3967 0.8912 1.0
H H81 8 0.0922 0.0343 0.5884 1.0
H H82 8 0.0980 0.3191 0.4952 1.0
H H83 8 0.0999 0.2424 0.0326 1.0
H H84 8 0.1017 0.3260 0.1506 0.636
H H85 8 0.1023 0.3775 0.6359 1.0
H H86 8 0.1028 0.0323 0.4313 1.0
H H87 8 0.1028 0.0542 0.4749 1.0
H H88 8 0.1039 0.2610 0.6887 1.0
H H89 8 0.1040 0.1998 0.4442 1.0
H H90 8 0.1048 0.4362 0.8360 1.0
H H91 8 0.1064 0.1641 0.0786 0.636
H H92 8 0.1064 0.4827 0.7069 0.812
H H93 8 0.1076 0.0308 0.2034 1.0
H H94 8 0.1079 0.1259 0.8543 1.0
H H95 8 0.1092 0.2463 0.5125 1.0
H H96 8 0.1099 0.1117 0.7627 1.0
H H97 8 0.1099 0.4430 0.2244 0.812
H H98 8 0.1103 0.4552 0.1797 0.812
H H99 8 0.1122 0.4738 0.7277 0.188
H H100 8 0.1130 0.3118 0.1622 0.364
H H101 8 0.1132 0.1510 0.6669 1.0
H H102 8 0.1139 0.0317 0.1023 1.0
H H103 8 0.1149 0.2840 0.2410 1.0
H H104 8 0.1163 0.4168 0.4373 1.0
H H105 8 0.1211 0.1908 0.5978 1.0
H H106 8 0.1214 0.0742 0.1727 1.0
H H107 8 0.1217 0.4266 0.1756 0.188
H H108 8 0.1218 0.4031 0.2190 0.188
H H109 8 0.1244 0.4598 0.5009 1.0
H H110 8 0.1260 0.3083 0.2855 1.0
H H111 8 0.1284 0.2390 0.1736 0.364
H H112 8 0.1302 0.1813 0.3934 1.0
H H113 8 0.1304 0.4258 0.3356 1.0
H H114 8 0.1306 0.0317 0.0146 1.0
H H115 8 0.1308 0.1707 0.0850 0.364
H H116 8 0.1310 0.0239 0.2874 1.0
H H117 8 0.1322 0.3853 0.1165 1.0
H H118 8 0.1328 0.4654 0.0680 1.0
H H119 8 0.1331 0.3093 0.5265 1.0
H H120 8 0.1350 0.4951 0.2671 0.188
H H121 8 0.1395 0.4084 0.3813 1.0
H H122 8 0.1414 0.0762 0.9097 1.0
H H123 8 0.1416 0.1655 0.1317 0.364
H H124 8 0.1426 0.3886 0.6987 1.0
H H125 8 0.1452 0.4354 0.7508 0.188
H H126 8 0.1481 0.2091 0.1600 0.636
H H127 8 0.1501 0.4791 0.3668 1.0
H H128 8 0.1502 0.2951 0.1590 0.364
H H129 8 0.1514 0.3806 0.1999 0.188
H H130 8 0.1574 0.4408 0.7599 0.812
H H131 8 0.1587 0.1400 0.5135 1.0
H H132 8 0.1600 0.2813 0.1493 0.636
H H133 8 0.1608 0.2158 0.1096 0.364
H H134 8 0.1615 0.1204 0.2459 1.0
H H135 8 0.1626 0.4871 0.2801 0.812
H H136 8 0.1632 0.2181 0.1227 0.636
H H137 8 0.1633 0.0742 0.3438 1.0
H H138 8 0.1639 0.3824 0.2405 0.812
H H139 8 0.1643 0.0998 0.5538 1.0
H H140 8 0.1645 0.3872 0.1955 0.812
H H141 8 0.1655 0.0194 0.1572 1.0
H H142 8 0.1662 0.0769 0.4269 1.0
H H143 8 0.1664 0.3888 0.9543 1.0
H H144 8 0.1677 0.2191 0.3536 1.0
H H145 8 0.1680 0.1982 0.2400 1.0
H H146 8 0.1697 0.1697 0.2828 1.0
H H147 8 0.1701 0.3479 0.4863 1.0
H H148 8 0.1720 0.4161 0.8349 1.0
H H149 8 0.1724 0.2721 0.9123 1.0
H H150 8 0.1729 0.1119 0.0355 1.0
H H151 8 0.1730 0.1762 0.6007 1.0
H H152 8 0.1776 0.0695 0.5186 1.0
H H153 8 0.1781 0.1275 0.8299 1.0
H H154 8 0.1807 0.4561 0.2773 0.188
H H155 8 0.1826 0.0061 0.4416 1.0
H H156 8 0.1856 0.4946 0.9672 0.905
H H157 8 0.1874 0.2882 0.3644 1.0
H H158 8 0.1921 0.4916 0.0209 0.095
H H159 8 0.1927 0.4779 0.7665 0.812
H H160 8 0.1947 0.4557 0.1668 1.0
H H161 8 0.1953 0.3319 0.4352 1.0
H H162 8 0.1961 0.4116 0.2288 0.812
H H163 8 0.1979 0.2753 0.2821 1.0
H H164 8 0.1987 0.2637 0.7611 1.0
H H165 8 0.1990 0.0525 0.4146 1.0
H H166 8 0.2008 0.4882 0.7598 0.188
H H167 8 0.2022 0.4352 0.2472 0.188
H H168 8 0.2036 0.2200 0.3841 1.0
H H169 8 0.2051 0.0924 0.2106 1.0
H H170 8 0.2057 0.4621 0.9386 0.905
H H171 8 0.2062 0.4810 0.0410 0.905
H H172 8 0.2066 0.0462 0.2798 1.0
H H173 8 0.2100 0.1857 0.4929 1.0
H H174 8 0.2102 0.4763 0.6199 1.0
H H175 8 0.2122 0.2886 0.1170 1.0
H H176 8 0.2132 0.1697 0.2057 1.0
H H177 8 0.2145 0.4967 0.8568 1.0
H H178 8 0.2150 0.1512 0.1152 1.0
H H179 8 0.2161 0.0401 0.6750 1.0
H H180 8 0.2165 0.2221 0.0459 1.0
H H181 8 0.2183 0.4511 0.0541 0.095
H H182 8 0.2188 0.0945 0.3167 1.0
H H183 8 0.2193 0.4356 0.9362 0.095
H H184 8 0.2200 0.3435 0.7119 1.0
H H185 8 0.2207 0.4744 0.4646 0.905
H H186 8 0.2215 0.0973 0.6017 1.0
H H187 8 0.2218 0.4047 0.1233 1.0
H H188 8 0.2220 0.0474 0.9758 0.095
H H189 8 0.2239 0.0534 0.8499 1.0
H H190 8 0.2239 0.1016 0.9857 0.905
H H191 8 0.2243 0.3762 0.5737 1.0
H H192 8 0.2262 0.0324 0.0090 0.905
H H193 8 0.2267 0.1131 0.5009 1.0
H H194 8 0.2294 0.0368 0.1191 1.0
H H195 8 0.2296 0.4816 0.5364 0.095
H H196 8 0.2296 0.1238 0.9885 0.095
H H197 8 0.2313 0.2765 0.5412 1.0
H H198 8 0.2329 0.3674 0.3051 1.0
H H199 8 0.2349 0.0598 0.5685 1.0
H H200 8 0.2385 0.1004 0.0321 0.905
H H201 8 0.2390 0.0956 0.9501 0.095
H H202 8 0.2396 0.4823 0.5369 0.905
H H203 8 0.2419 0.4476 0.0593 0.905
H H204 8 0.2426 0.1193 0.2257 1.0
H H205 8 0.2433 0.0440 0.0416 0.095
H H206 8 0.2439 0.3243 0.0429 1.0
H H207 8 0.2448 0.0704 0.2926 1.0
H H208 8 0.2452 0.3794 0.9571 0.095
H H209 8 0.2464 0.1775 0.5217 1.0
H H210 8 0.2466 0.3742 0.4113 1.0
C C211 8 0.0000 0.1830 0.7962 0.5
C C212 8 0.0001 0.2392 0.7284 0.5
C C213 8 0.0006 0.1934 0.8408 0.5
C C214 8 0.0008 0.3365 0.5794 1.0
C C215 8 0.0008 0.2530 0.1560 0.532
C C216 8 0.0013 0.1174 0.7195 0.5
C C217 8 0.0016 0.2300 0.7686 0.5
C C218 8 0.0021 0.2467 0.1587 0.468
C C219 8 0.0023 0.1476 0.4547 0.532
C C220 8 0.0027 0.1081 0.7598 0.5
C C221 8 0.0029 0.1644 0.7843 0.5
C C222 8 0.0030 0.1830 0.4149 0.532
C C223 8 0.0033 0.2936 0.1951 0.532
C C224 8 0.0034 0.1585 0.1106 0.468
C C225 8 0.0050 0.1567 0.8288 0.5
C C226 8 0.0082 0.2677 0.2031 0.468
C C227 8 0.0094 0.1503 0.1215 0.532
C C228 8 0.0102 0.1804 0.1500 0.468
C C229 8 0.0113 0.1853 0.1569 0.532
C C230 8 0.0117 0.2856 0.3804 0.532
C C231 8 0.0117 0.2028 0.4201 0.468
C C232 8 0.0117 0.2740 0.5676 1.0
C C233 8 0.0118 0.2293 0.9548 1.0
C C234 8 0.0130 0.2910 0.3720 0.468
C C235 8 0.0136 0.2506 0.4158 0.532
C C236 8 0.0199 0.1806 0.4645 0.468
C C237 8 0.0199 0.2691 0.4114 0.468
C C238 8 0.0270 0.4892 0.7055 1.0
C C239 8 0.0277 0.4785 0.1707 1.0
C C240 8 0.0280 0.4191 0.7086 1.0
C C241 8 0.0292 0.4827 0.6376 1.0
C C242 8 0.0293 0.3788 0.6754 1.0
C C243 8 0.0296 0.4113 0.6401 1.0
C C244 8 0.0317 0.3797 0.6006 1.0
C C245 8 0.0323 0.4973 0.0980 1.0
C C246 8 0.0335 0.3534 0.9298 1.0
C C247 8 0.0337 0.4335 0.0805 1.0
C C248 8 0.0349 0.4436 0.5763 1.0
C C249 8 0.0379 0.4298 0.0422 1.0
C C250 8 0.0393 0.4477 0.5381 1.0
C C251 8 0.0409 0.4881 0.0214 1.0
C C252 8 0.0430 0.0551 0.3139 1.0
C C253 8 0.0461 0.2474 0.9651 1.0
C C254 8 0.0472 0.0500 0.9173 1.0
C C255 8 0.0488 0.2689 0.5830 1.0
C C256 8 0.0535 0.0249 0.9889 1.0
C C257 8 0.0581 0.3079 0.9519 1.0
C C258 8 0.0599 0.1168 0.3008 1.0
C C259 8 0.0608 0.3290 0.6034 1.0
C C260 8 0.0659 0.1206 0.2634 1.0
C C261 8 0.0692 0.0586 0.6527 1.0
C C262 8 0.0698 0.1705 0.3258 1.0
C C263 8 0.0715 0.4185 0.3588 1.0
C C264 8 0.0717 0.2174 0.5806 1.0
C C265 8 0.0729 0.0310 0.9563 1.0
C C266 8 0.0779 0.2182 0.1038 0.364
C C267 8 0.0813 0.1772 0.2515 1.0
C C268 8 0.0849 0.2269 0.3140 1.0
C C269 8 0.0878 0.4716 0.8324 1.0
C C270 8 0.0886 0.2703 0.8370 1.0
C C271 8 0.0889 0.0379 0.4499 1.0
C C272 8 0.0900 0.2703 0.8777 1.0
C C273 8 0.0910 0.2319 0.2768 1.0
C C274 8 0.0917 0.2838 0.1393 0.636
C C275 8 0.0936 0.1880 0.0943 0.636
C C276 8 0.0947 0.0052 0.1052 1.0
C C277 8 0.0948 0.3369 0.6226 1.0
C C278 8 0.0949 0.0910 0.7768 1.0
C C279 8 0.0965 0.3265 0.9646 1.0
C C280 8 0.0979 0.4256 0.9132 1.0
C C281 8 0.0982 0.1499 0.9512 1.0
C C282 8 0.0987 0.4749 0.3653 1.0
C C283 8 0.1004 0.0173 0.6489 1.0
C C284 8 0.1008 0.0858 0.9693 1.0
C C285 8 0.1023 0.3993 0.9514 1.0
C C286 8 0.1031 0.0454 0.1761 1.0
C C287 8 0.1033 0.4949 0.9072 1.0
C C288 8 0.1042 0.2692 0.7467 1.0
C C289 8 0.1058 0.2253 0.5998 1.0
C C290 8 0.1062 0.2871 0.0398 1.0
C C291 8 0.1065 0.3348 0.0104 1.0
C C292 8 0.1071 0.2942 0.2643 1.0
C C293 8 0.1126 0.4424 0.9846 1.0
C C294 8 0.1130 0.4631 0.4408 1.0
C C295 8 0.1133 0.2531 0.1122 1.0
C C296 8 0.1153 0.3053 0.0802 1.0
C C297 8 0.1155 0.0573 0.8140 1.0
C C298 8 0.1158 0.4022 0.0208 1.0
C C299 8 0.1171 0.2889 0.5043 1.0
C C300 8 0.1178 0.4887 0.4790 1.0
C C301 8 0.1182 0.2840 0.6222 1.0
C C302 8 0.1183 0.2631 0.7142 1.0
C C303 8 0.1188 0.2719 0.8248 1.0
C C304 8 0.1193 0.0855 0.8517 1.0
C C305 8 0.1212 0.2733 0.9065 1.0
C C306 8 0.1220 0.2005 0.9659 1.0
C C307 8 0.1226 0.2265 0.4426 1.0
C C308 8 0.1234 0.2744 0.9515 1.0
C C309 8 0.1255 0.3726 0.0898 1.0
C C310 8 0.1256 0.2717 0.7850 1.0
C C311 8 0.1259 0.4209 0.0609 1.0
C C312 8 0.1276 0.2770 0.1559 0.364
C C313 8 0.1288 0.0736 0.0016 1.0
C C314 8 0.1327 0.0033 0.3120 1.0
C C315 8 0.1329 0.4442 0.3619 1.0
C C316 8 0.1335 0.0589 0.6602 1.0
C C317 8 0.1336 0.1289 0.6674 1.0
C C318 8 0.1341 0.2764 0.4709 1.0
C C319 8 0.1351 0.4794 0.7434 0.188
C C320 8 0.1359 0.4168 0.2017 0.188
C C321 8 0.1382 0.2156 0.4119 1.0
C C322 8 0.1391 0.1958 0.1094 0.364
C C323 8 0.1392 0.0554 0.8851 1.0
C C324 8 0.1496 0.2391 0.1386 0.636
C C325 8 0.1500 0.2711 0.8534 1.0
C C326 8 0.1508 0.1858 0.9967 1.0
C C327 8 0.1513 0.2722 0.8937 1.0
C C328 8 0.1522 0.0332 0.3460 1.0
C C329 8 0.1538 0.2601 0.7186 1.0
C C330 8 0.1540 0.1220 0.0147 1.0
C C331 8 0.1559 0.0043 0.3831 1.0
C C332 8 0.1562 0.4062 0.6829 1.0
C C333 8 0.1563 0.2903 0.6443 1.0
C C334 8 0.1563 0.4816 0.2188 1.0
C C335 8 0.1590 0.2959 0.9759 1.0
C C336 8 0.1609 0.2707 0.7897 1.0
C C337 8 0.1616 0.3144 0.4674 1.0
C C338 8 0.1637 0.1660 0.6751 1.0
C C339 8 0.1651 0.0271 0.6625 1.0
C C340 8 0.1654 0.3649 0.6547 1.0
C C341 8 0.1657 0.2553 0.4084 1.0
C C342 8 0.1671 0.4741 0.6879 1.0
C C343 8 0.1692 0.2429 0.6834 1.0
C C344 8 0.1738 0.2450 0.0027 1.0
C C345 8 0.1740 0.1108 0.5319 1.0
C C346 8 0.1744 0.1598 0.2575 1.0
C C347 8 0.1751 0.2647 0.7572 1.0
C C348 8 0.1762 0.3562 0.9732 1.0
C C349 8 0.1769 0.3045 0.4368 1.0
C C350 8 0.1779 0.2764 0.6140 1.0
C C351 8 0.1779 0.0380 0.4199 1.0
C C352 8 0.1799 0.2722 0.8339 1.0
C C353 8 0.1827 0.2447 0.3745 1.0
C C354 8 0.1829 0.2165 0.5949 1.0
C C355 8 0.1860 0.3912 0.6312 1.0
C C356 8 0.1873 0.4992 0.6638 1.0
C C357 8 0.1880 0.4701 0.2541 0.188
C C358 8 0.1937 0.3366 0.6060 1.0
C C359 8 0.1946 0.4025 0.8446 1.0
C C360 8 0.1949 0.1327 0.6786 1.0
C C361 8 0.1954 0.0627 0.6724 1.0
C C362 8 0.1967 0.4585 0.6357 1.0
C C363 8 0.1999 0.1444 0.8407 1.0
C C364 8 0.2028 0.2157 0.5671 1.0
C C365 8 0.2031 0.3342 0.8461 1.0
C C366 8 0.2055 0.2136 0.8451 1.0
C C367 8 0.2061 0.2557 0.0279 1.0
C C368 8 0.2079 0.4842 0.9638 0.905
C C369 8 0.2082 0.1474 0.5477 1.0
C C370 8 0.2083 0.3681 0.9988 1.0
C C371 8 0.2085 0.2462 0.6949 1.0
C C372 8 0.2125 0.1455 0.2635 1.0
C C373 8 0.2137 0.3363 0.5789 1.0
C C374 8 0.2156 0.4783 0.0304 0.095
C C375 8 0.2180 0.2762 0.5596 1.0
C C376 8 0.2190 0.1303 0.2225 1.0
C C377 8 0.2201 0.4505 0.8578 1.0
C C378 8 0.2215 0.0834 0.2907 1.0
C C379 8 0.2215 0.2699 0.2876 1.0
C C380 8 0.2225 0.1824 0.6906 1.0
C C381 8 0.2225 0.3170 0.0257 1.0
C C382 8 0.2243 0.1568 0.5125 1.0
C C383 8 0.2266 0.4361 0.9978 1.0
C C384 8 0.2274 0.1003 0.8526 1.0
C C385 8 0.2288 0.4742 0.0375 0.905
C C386 8 0.2296 0.3013 0.7088 1.0
C C387 8 0.2317 0.1035 0.5796 1.0
C C388 8 0.2341 0.3053 0.1275 1.0
C C389 8 0.2348 0.2062 0.2817 1.0
C C390 8 0.2370 0.3136 0.8615 1.0
C C391 8 0.2370 0.0757 0.0078 0.905
C C392 8 0.2375 0.1378 0.1253 1.0
C C393 8 0.2376 0.0846 0.9767 0.095
C C394 8 0.2380 0.4258 0.9586 0.095
C C395 8 0.2385 0.2392 0.8607 1.0
C C396 8 0.2400 0.3745 0.1314 1.0
C C397 8 0.2424 0.3254 0.3013 1.0
C C398 8 0.2462 0.0696 0.1275 1.0
C C399 8 0.1170 0.4735 0.2062 0.812
C C400 8 0.1684 0.4843 0.7603 0.812
C C401 8 0.1717 0.4088 0.2211 0.812
]
|
[0.117,0.192,0.181,0.466,0.366,0.059,0.361,0.308,0.233,0.24,0.225,0.203,0.252,0.411,0.358,0.628,0.157,0.684,0.396,0.515,1.0,0.767,0.731,0.685,0.684,0.637,0.54,0.52,0.494,0.476,0.444,0.415,0.4,0.397,0.385,0.383,0.379,0.346,0.335,0.331]
|
COD
|
2215938
|
C46H43AgN2O3P2S
|
data_[Ag4P8H172C184S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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/c]
_cell_length_a [13.7820]
_cell_length_b [12.2520]
_cell_length_c [27.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgP2H43C46SN2O3]
_chemical_formula_sum '[Ag4 P8 H172 C184 S4 N8 O12]'
_cell_volume [4250.3488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3580 0.6304 0.6752 1.0
P P1 4 0.1700 0.6000 0.6638 1.0
P P2 4 0.4201 0.5693 0.6074 1.0
H H3 4 0.0041 0.1782 0.2185 1.0
H H4 4 0.0217 0.0800 0.1092 1.0
H H5 4 0.0272 0.5910 0.2162 1.0
H H6 4 0.0298 0.2325 0.6184 1.0
H H7 4 0.0401 0.6420 0.7999 1.0
H H8 4 0.0632 0.1361 0.8939 1.0
H H9 4 0.0647 0.6630 0.4797 1.0
H H10 4 0.0988 0.6868 0.1678 1.0
H H11 4 0.1074 0.5428 0.7498 1.0
H H12 4 0.1143 0.1911 0.0435 1.0
H H13 4 0.1144 0.6046 0.0541 1.0
H H14 4 0.1458 0.1190 0.8333 1.0
H H15 4 0.1464 0.0189 0.5575 1.0
H H16 4 0.1725 0.1520 0.6879 1.0
H H17 4 0.1775 0.1754 0.9805 1.0
H H18 4 0.1792 0.6249 0.5662 1.0
H H19 4 0.1877 0.5523 0.1092 1.0
H H20 4 0.2054 0.7094 0.9170 1.0
H H21 4 0.2088 0.0458 0.7760 1.0
H H22 4 0.2344 0.6078 0.4146 1.0
H H23 4 0.2634 0.1748 0.9164 1.0
H H24 4 0.2674 0.6196 0.9970 1.0
H H25 4 0.2838 0.7120 0.3121 1.0
H H26 4 0.2936 0.1101 0.3930 1.0
H H27 4 0.2966 0.0527 0.2400 1.0
H H28 4 0.3000 0.2040 0.6141 1.0
H H29 4 0.3007 0.6349 0.8649 1.0
H H30 4 0.3027 0.2402 0.2500 1.0
H H31 4 0.3174 0.1108 0.1315 1.0
H H32 4 0.3205 0.7205 0.2661 1.0
H H33 4 0.3239 0.0054 0.4288 1.0
H H34 4 0.3244 0.5105 0.4928 1.0
H H35 4 0.3549 0.7148 0.0757 1.0
H H36 4 0.3771 0.1268 0.5634 1.0
H H37 4 0.3905 0.0306 0.8010 1.0
H H38 4 0.4007 0.6784 0.3223 1.0
H H39 4 0.4097 0.0969 0.4384 1.0
H H40 4 0.4465 0.1575 0.9434 1.0
H H41 4 0.4599 0.1420 0.7313 1.0
H H42 4 0.4622 0.7294 0.7671 1.0
H H43 4 0.4765 0.2315 0.5322 1.0
H H44 4 0.4817 0.1206 0.3687 1.0
H H45 4 0.4972 0.0835 0.0506 1.0
C C46 4 0.0255 0.7165 0.2621 1.0
C C47 4 0.0357 0.5108 0.0828 1.0
C C48 4 0.0359 0.1423 0.9191 1.0
C C49 4 0.0382 0.6584 0.5053 1.0
C C50 4 0.0436 0.6647 0.2231 1.0
C C51 4 0.0507 0.6761 0.7726 1.0
C C52 4 0.0679 0.1744 0.0086 1.0
C C53 4 0.0718 0.6280 0.5960 1.0
C C54 4 0.0793 0.1119 0.1373 1.0
C C55 4 0.0838 0.2243 0.1428 1.0
C C56 4 0.0862 0.7224 0.1941 1.0
C C57 4 0.0921 0.6166 0.7430 1.0
C C58 4 0.1047 0.1656 0.9712 1.0
C C59 4 0.1067 0.6355 0.5573 1.0
C C60 4 0.1104 0.6680 0.7033 1.0
C C61 4 0.1287 0.5395 0.0753 1.0
C C62 4 0.1592 0.0463 0.1730 1.0
C C63 4 0.1685 0.2276 0.6846 1.0
C C64 4 0.2193 0.1122 0.8439 1.0
C C65 4 0.2419 0.7477 0.9485 1.0
C C66 4 0.2427 0.0955 0.2153 1.0
C C67 4 0.2467 0.2082 0.2211 1.0
C C68 4 0.2570 0.0688 0.8096 1.0
C C69 4 0.2590 0.6437 0.4471 1.0
C C70 4 0.2784 0.6943 0.9962 1.0
C C71 4 0.2893 0.1453 0.8933 1.0
C C72 4 0.3135 0.5852 0.4942 1.0
C C73 4 0.3318 0.7486 0.5434 1.0
C C74 4 0.3386 0.2471 0.6009 1.0
C C75 4 0.3429 0.7281 0.3037 1.0
C C76 4 0.3487 0.6013 0.8542 1.0
C C77 4 0.3494 0.1418 0.1113 1.0
C C78 4 0.3498 0.0590 0.4119 1.0
C C79 4 0.3512 0.6375 0.5429 1.0
C C80 4 0.3655 0.0592 0.8246 1.0
C C81 4 0.3802 0.6572 0.8202 1.0
C C82 4 0.3851 0.0025 0.3731 1.0
C C83 4 0.3855 0.2010 0.5709 1.0
C C84 4 0.3991 0.1353 0.9095 1.0
C C85 4 0.4069 0.0765 0.0921 1.0
C C86 4 0.4380 0.0923 0.8751 1.0
C C87 4 0.4445 0.2365 0.0521 1.0
C C88 4 0.4513 0.6065 0.8031 1.0
C C89 4 0.4558 0.0511 0.3565 1.0
C C90 4 0.4563 0.1255 0.0629 1.0
C C91 4 0.4891 0.5012 0.8219 1.0
S S92 4 0.4228 0.5668 0.1998 1.0
N N93 4 0.0397 0.5132 0.9124 1.0
N N94 4 0.4806 0.6598 0.7659 1.0
O O95 4 0.3392 0.0118 0.6942 1.0
O O96 4 0.3823 0.6614 0.1656 1.0
O O97 4 0.4885 0.5950 0.2549 1.0
]
|
[0.256,0.212,0.235,0.24,0.245,0.288,0.225,0.361,0.222,0.425,0.269,0.361,0.268,0.551,0.455,0.333,0.151,0.315,0.367,0.6,1.0,0.955,0.922,0.882,0.797,0.796,0.773,0.772,0.665,0.649,0.626,0.603,0.601,0.595,0.592,0.592,0.55,0.536,0.532,0.528]
|
COD
|
2202586
|
C21H25NO2S
|
data_[H50C42S2N2O4]
loop_
_atom_type_symbol
_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 [8.2500]
_cell_length_b [10.7400]
_cell_length_c [12.0200]
_cell_angle_alpha [66.0500]
_cell_angle_beta [76.8200]
_cell_angle_gamma [81.9500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C21SNO2]
_chemical_formula_sum '[H50 C42 S2 N2 O4]'
_cell_volume [946.3439]
_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 0.0143 0.3119 0.4154 1.0
H H1 2 0.0442 0.3592 0.1072 1.0
H H2 2 0.0467 0.5744 0.7992 1.0
H H3 2 0.0470 0.8720 0.0874 1.0
H H4 2 0.0497 0.6423 0.2105 1.0
H H5 2 0.0729 0.8146 0.7166 1.0
H H6 2 0.1081 0.8076 0.5339 1.0
H H7 2 0.1355 0.0698 0.1500 1.0
H H8 2 0.1667 0.4349 0.5247 1.0
H H9 2 0.2123 0.9475 0.8909 1.0
H H10 2 0.2238 0.4160 0.2532 1.0
H H11 2 0.2814 0.1679 0.1045 1.0
H H12 2 0.3010 0.3810 0.1369 1.0
H H13 2 0.3034 0.8930 0.2555 1.0
H H14 2 0.3053 0.3752 0.8194 1.0
H H15 2 0.3084 0.6253 0.3877 1.0
H H16 2 0.3244 0.0200 0.3993 1.0
H H17 2 0.3269 0.6116 0.7165 1.0
H H18 2 0.3738 0.7934 0.8207 1.0
H H19 2 0.3751 0.5650 0.9431 1.0
H H20 2 0.3830 0.9568 0.1143 1.0
H H21 2 0.3849 0.2940 0.7355 1.0
H H22 2 0.4497 0.9913 0.2101 1.0
H H23 2 0.4649 0.8031 0.5809 1.0
H H24 2 0.4784 0.2953 0.8348 1.0
C C25 2 0.0018 0.2217 0.4193 1.0
C C26 2 0.0249 0.2234 0.2889 1.0
C C27 2 0.0468 0.3654 0.1850 1.0
C C28 2 0.1135 0.8101 0.0582 1.0
C C29 2 0.1152 0.6721 0.1314 1.0
C C30 2 0.1723 0.1258 0.2831 1.0
C C31 2 0.2082 0.4287 0.1716 1.0
C C32 2 0.2108 0.5776 0.0911 1.0
C C33 2 0.2118 0.8549 0.9411 1.0
C C34 2 0.2296 0.0781 0.3869 1.0
C C35 2 0.2315 0.0892 0.1730 1.0
C C36 2 0.2686 0.4253 0.4756 1.0
C C37 2 0.3078 0.7632 0.8995 1.0
C C38 2 0.3083 0.6262 0.9730 1.0
C C39 2 0.3355 0.2972 0.4848 1.0
C C40 2 0.3523 0.9725 0.1897 1.0
C C41 2 0.3535 0.5391 0.3931 1.0
C C42 2 0.4080 0.3481 0.7765 1.0
C C43 2 0.4299 0.6017 0.6688 1.0
C C44 2 0.4884 0.2830 0.4126 1.0
C C45 2 0.4947 0.4730 0.6820 1.0
S S46 2 0.2203 0.1521 0.5731 1.0
N N47 2 0.1331 0.1237 0.4785 1.0
O O48 2 0.0880 0.1860 0.6575 1.0
O O49 2 0.3332 0.0372 0.6176 1.0
]
|
[0.255,0.179,0.265,0.23,0.194,0.278,0.27,0.283,0.321,0.163,0.311,0.29,0.503,0.286,0.468,0.472,0.209,0.372,0.261,0.312,1.0,0.879,0.7,0.588,0.468,0.385,0.36,0.346,0.346,0.303,0.275,0.243,0.231,0.23,0.23,0.225,0.207,0.197,0.195,0.192]
|
COD
|
2217793
|
C6H14Cl2MnN2O4
|
data_[Mn2H28C12N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3120]
_cell_length_b [11.7180]
_cell_length_c [8.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnH14C6N2(ClO2)2]
_chemical_formula_sum '[Mn2 H28 C12 N4 Cl4 O8]'
_cell_volume [603.2004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2818 0.5757 0.2885 1.0
H H1 2 0.0016 0.2396 0.2393 1.0
H H2 2 0.0304 0.7958 0.5944 1.0
H H3 2 0.0790 0.0260 0.2710 1.0
H H4 2 0.1895 0.1647 0.0006 1.0
H H5 2 0.2141 0.8023 0.7469 1.0
H H6 2 0.2280 0.9800 0.4240 1.0
H H7 2 0.2530 0.6090 0.7280 1.0
H H8 2 0.2550 0.9240 0.0360 1.0
H H9 2 0.2740 0.1170 0.7220 1.0
H H10 2 0.2850 0.2860 0.7890 1.0
H H11 2 0.3205 0.2700 0.0802 1.0
H H12 2 0.4060 0.7300 0.5630 1.0
H H13 2 0.4335 0.1513 0.0741 1.0
H H14 2 0.4830 0.9190 0.0250 1.0
C C15 2 0.0131 0.5736 0.5463 1.0
C C16 2 0.1005 0.7558 0.6897 1.0
C C17 2 0.1925 0.6459 0.6381 1.0
C C18 2 0.3270 0.2018 0.0168 1.0
C C19 2 0.3864 0.2324 0.8520 1.0
C C20 2 0.3966 0.7913 0.1305 1.0
N N21 2 0.1127 0.0206 0.3678 1.0
N N22 2 0.3807 0.8916 0.0554 1.0
Cl Cl23 2 0.1334 0.4912 0.0224 1.0
Cl Cl24 2 0.4385 0.4043 0.4384 1.0
O O25 2 0.0161 0.0691 0.6070 1.0
O O26 2 0.2428 0.7463 0.1810 1.0
O O27 2 0.3440 0.6640 0.5330 1.0
O O28 2 0.4060 0.1308 0.7605 1.0
]
|
[0.333,0.554,0.511,0.356,0.547,0.515,0.214,0.242,0.362,0.499,0.524,0.352,0.433,0.296,0.501,0.811,0.505,0.28,0.147,0.23,1.0,0.832,0.799,0.703,0.7,0.692,0.676,0.648,0.62,0.582,0.574,0.572,0.563,0.557,0.55,0.537,0.532,0.524,0.514,0.504]
|
COD
|
2221196
|
C28H68Cl4Cu2N4O12
|
data_[Cu4H136C56N8.0Cl8O24]
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 [11.4380]
_cell_length_b [11.2660]
_cell_length_c [16.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH34C14N2(ClO3)2]
_chemical_formula_sum '[Cu4 H136 C56 N8.0 Cl8 O24]'
_cell_volume [2153.8021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4820 0.5293 0.0743 1.0
H H1 4 0.0207 0.7437 0.9940 1.0
H H2 4 0.0239 0.1212 0.0151 1.0
H H3 4 0.0406 0.6491 0.6210 1.0
H H4 4 0.0882 0.0819 0.6999 0.812
H H5 4 0.0969 0.6451 0.3996 1.0
H H6 4 0.1047 0.0912 0.7138 0.188
H H7 4 0.1096 0.1598 0.6312 0.188
H H8 4 0.1140 0.5408 0.9407 1.0
H H9 4 0.1146 0.0954 0.4677 1.0
H H10 4 0.1212 0.1291 0.6162 0.812
H H11 4 0.1317 0.0618 0.3779 1.0
H H12 4 0.1380 0.5670 0.5883 1.0
H H13 4 0.1483 0.1849 0.8560 0.812
H H14 4 0.1551 0.2334 0.2223 0.812
H H15 4 0.1578 0.6875 0.1281 1.0
H H16 4 0.1707 0.0324 0.6459 0.188
H H17 4 0.1714 0.1952 0.9248 0.188
H H18 4 0.1747 0.7164 0.7658 1.0
H H19 4 0.1885 0.0548 0.8323 0.812
H H20 4 0.1895 0.5818 0.7386 1.0
H H21 4 0.1972 0.0573 0.8305 0.188
H H22 4 0.2096 0.0422 0.6705 0.812
H H23 4 0.2122 0.2070 0.1191 0.188
H H24 4 0.2130 0.0060 0.9690 1.0
H H25 4 0.2375 0.2190 0.1027 0.812
H H26 4 0.2391 0.2403 0.2975 0.188
H H27 4 0.2394 0.7411 0.0672 1.0
H H28 4 0.2929 0.6449 0.7973 1.0
H H29 4 0.3034 0.1568 0.1918 0.188
H H30 4 0.3048 0.1447 0.1762 0.812
H H31 4 0.3105 0.2086 0.9495 0.188
H H32 4 0.3203 0.2055 0.9489 0.812
H H33 4 0.3223 0.2374 0.3108 0.812
H H34 4 0.3227 0.1120 0.6962 0.188
H H35 4 0.3265 0.5459 0.6272 1.0
H H36 4 0.3285 0.7349 0.1994 1.0
H H37 4 0.3355 0.0527 0.8594 0.188
H H38 4 0.3494 0.2394 0.1254 0.188
H H39 4 0.3501 0.1333 0.7794 0.812
H H40 4 0.3564 0.2302 0.6526 0.812
H H41 4 0.3610 0.6366 0.4411 1.0
H H42 4 0.3688 0.0809 0.9222 0.812
H H43 4 0.3696 0.2114 0.7999 0.188
H H44 4 0.4192 0.6507 0.6212 1.0
H H45 4 0.4199 0.5798 0.7034 1.0
H H46 4 0.4418 0.6541 0.3718 1.0
H H47 4 0.4991 0.6073 0.4580 1.0
C C48 4 0.0463 0.6724 0.4992 1.0
C C49 4 0.1022 0.6472 0.5852 1.0
C C50 4 0.1486 0.0375 0.4340 1.0
C C51 4 0.1530 0.1073 0.6713 1.0
C C52 4 0.1966 0.7392 0.6126 1.0
C C53 4 0.2309 0.6569 0.7518 1.0
C C54 4 0.2470 0.1512 0.9311 0.188
C C55 4 0.2665 0.1065 0.8511 0.188
C C56 4 0.2803 0.0315 0.4585 1.0
C C57 4 0.2840 0.2246 0.1560 1.0
C C58 4 0.2856 0.1879 0.7887 1.0
C C59 4 0.3698 0.6112 0.6563 1.0
C C60 4 0.4394 0.6600 0.4295 1.0
C C61 4 0.4643 0.7137 0.9564 1.0
C C62 4 0.2175 0.1345 0.8501 0.812
C C63 4 0.2964 0.1247 0.9302 0.812
N N64 4 0.2139 0.2142 0.7119 0.812
N N65 4 0.2637 0.1648 0.7058 0.188
N N66 4 0.2843 0.6984 0.6821 1.0
Cl Cl67 4 0.0061 0.1165 0.2222 1.0
Cl Cl68 4 0.4401 0.5792 0.2107 1.0
O O69 4 0.1309 0.6490 0.4470 1.0
O O70 4 0.2439 0.0676 0.9900 1.0
O O71 4 0.3156 0.0042 0.5303 1.0
O O72 4 0.3453 0.0531 0.4058 1.0
O O73 4 0.4599 0.6903 0.0289 1.0
O O74 4 0.4879 0.6407 0.9041 1.0
]
|
[0.26,0.276,0.399,0.449,0.461,0.252,0.141,0.353,0.315,0.448,0.087,0.671,0.551,0.459,0.285,0.141,0.277,0.592,0.364,0.637,1.0,0.883,0.815,0.775,0.734,0.638,0.614,0.584,0.578,0.483,0.48,0.475,0.458,0.436,0.431,0.42,0.414,0.409,0.369,0.348]
|
COD
|
2213711
|
C12H13N3O3
|
data_[H52C48N12O12]
loop_
_atom_type_symbol
_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 [13.8460]
_cell_length_b [5.3527]
_cell_length_c [18.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12(NO)3]
_chemical_formula_sum '[H52 C48 N12 O12]'
_cell_volume [1155.8982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0933 0.5196 0.4138 1.0
H H1 4 0.1154 0.1291 0.8523 1.0
H H2 4 0.1238 0.1718 0.4857 1.0
H H3 4 0.1338 0.0188 0.4189 1.0
H H4 4 0.2138 0.5404 0.6131 1.0
H H5 4 0.2381 0.1869 0.7722 1.0
H H6 4 0.2746 0.6887 0.7690 1.0
H H7 4 0.2979 0.5399 0.5371 1.0
H H8 4 0.3402 0.1290 0.4015 1.0
H H9 4 0.3872 0.1672 0.7321 1.0
H H10 4 0.4229 0.6434 0.0561 1.0
H H11 4 0.4348 0.2050 0.9824 1.0
H H12 4 0.4683 0.1693 0.6539 1.0
C C13 4 0.0349 0.5358 0.1136 1.0
C C14 4 0.0582 0.6135 0.6929 1.0
C C15 4 0.0696 0.1246 0.8764 1.0
C C16 4 0.0861 0.1371 0.4252 1.0
C C17 4 0.2412 0.6607 0.2337 1.0
C C18 4 0.2652 0.6676 0.6217 1.0
C C19 4 0.2910 0.6446 0.1801 1.0
C C20 4 0.3152 0.6677 0.5759 1.0
C C21 4 0.3497 0.0140 0.8776 1.0
C C22 4 0.3681 0.0414 0.6923 1.0
C C23 4 0.3902 0.6444 0.0876 1.0
C C24 4 0.4171 0.0423 0.6458 1.0
N N25 4 0.1134 0.6968 0.1794 1.0
N N26 4 0.2708 0.0439 0.7919 1.0
N N27 4 0.3663 0.2140 0.9265 1.0
O O28 4 0.0642 0.1527 0.5956 1.0
O O29 4 0.1092 0.0341 0.2518 1.0
O O30 4 0.4005 0.6874 0.4080 1.0
]
|
[0.572,0.604,0.433,0.574,0.253,0.383,0.157,0.198,0.716,0.833,0.334,0.265,0.469,0.801,0.79,0.372,0.794,0.126,0.469,0.593,1.0,0.548,0.5,0.473,0.432,0.356,0.313,0.312,0.276,0.271,0.247,0.246,0.231,0.189,0.179,0.164,0.162,0.154,0.143,0.13]
|
COD
|
2231409
|
C13H11Cl2NO2S
|
data_[H44C52S4N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3850]
_cell_length_b [11.9590]
_cell_length_c [11.4280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13SN(ClO)2]
_chemical_formula_sum '[H44 C52 S4 N4 Cl8 O8]'
_cell_volume [1433.6435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0051 0.1907 0.0111 1.0
H H1 4 0.0322 0.5986 0.8056 1.0
H H2 4 0.0593 0.1423 0.6315 1.0
H H3 4 0.0835 0.1755 0.7717 1.0
H H4 4 0.1220 0.5352 0.5626 1.0
H H5 4 0.1595 0.7500 0.2439 1.0
H H6 4 0.2600 0.1608 0.4212 1.0
H H7 4 0.2911 0.5991 0.3206 1.0
H H8 4 0.3245 0.1824 0.2548 1.0
H H9 4 0.3785 0.6577 0.9612 1.0
H H10 4 0.4704 0.5102 0.6360 1.0
C C11 4 0.0193 0.1605 0.6891 1.0
C C12 4 0.0538 0.6719 0.4542 1.0
C C13 4 0.0635 0.7378 0.3583 1.0
C C14 4 0.1300 0.5790 0.4988 1.0
C C15 4 0.1525 0.7075 0.3090 1.0
C C16 4 0.2186 0.5514 0.4479 1.0
C C17 4 0.2305 0.6166 0.3537 1.0
C C18 4 0.2956 0.1010 0.3946 1.0
C C19 4 0.3118 0.5006 0.9550 1.0
C C20 4 0.3327 0.1130 0.2939 1.0
C C21 4 0.3646 0.5903 0.9174 1.0
C C22 4 0.3820 0.0238 0.2498 1.0
C C23 4 0.3966 0.5780 0.8129 1.0
S S24 4 0.3149 0.0674 0.0038 1.0
N N25 4 0.4195 0.0378 0.1455 1.0
Cl Cl26 4 0.2674 0.5172 0.0831 1.0
Cl Cl27 4 0.4562 0.6922 0.7618 1.0
O O28 4 0.2369 0.1551 0.0184 1.0
O O29 4 0.3867 0.0854 0.9268 1.0
]
|
[0.325,0.25,0.25,0.314,0.25,0.187,0.283,0.36,0.189,0.254,0.188,0.342,0.399,0.329,0.626,0.24,0.455,0.284,0.361,0.193,1.0,0.664,0.628,0.602,0.465,0.404,0.354,0.324,0.322,0.291,0.27,0.266,0.265,0.259,0.257,0.254,0.251,0.235,0.233,0.228]
|
COD
|
2229075
|
C27H22N2O5Sn
|
data_[Sn4H88C108N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1645]
_cell_length_b [13.9747]
_cell_length_c [17.0047]
_cell_angle_alpha [103.8670]
_cell_angle_beta [95.3560]
_cell_angle_gamma [99.0625]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH22C27N2O5]
_chemical_formula_sum '[Sn4 H88 C108 N8 O20]'
_cell_volume [2294.0238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.1353 0.7922 0.3319 1.0
Sn Sn1 2 0.4108 0.2020 0.1676 1.0
H H2 2 0.0087 0.6231 0.8701 1.0
H H3 2 0.0181 0.1145 0.5754 1.0
H H4 2 0.0220 0.5540 0.6456 1.0
H H5 2 0.0380 0.7771 0.7959 1.0
H H6 2 0.0473 0.9770 0.1039 1.0
H H7 2 0.0606 0.1489 0.2988 1.0
H H8 2 0.0672 0.9227 0.6187 1.0
H H9 2 0.0843 0.9675 0.3981 1.0
H H10 2 0.0942 0.3445 0.8033 1.0
H H11 2 0.1024 0.2898 0.5582 1.0
H H12 2 0.1125 0.8480 0.9651 1.0
H H13 2 0.1332 0.9202 0.4701 1.0
H H14 2 0.1490 0.5093 0.8840 1.0
H H15 2 0.1674 0.6938 0.0147 1.0
H H16 2 0.1719 0.3595 0.9529 1.0
H H17 2 0.1821 0.0227 0.9097 1.0
H H18 2 0.1851 0.4274 0.2245 1.0
H H19 2 0.1973 0.2334 0.6860 1.0
H H20 2 0.2011 0.4353 0.3858 1.0
H H21 2 0.2031 0.5974 0.1095 1.0
H H22 2 0.2168 0.9011 0.0231 1.0
H H23 2 0.2385 0.5920 0.3076 1.0
H H24 2 0.2399 0.1075 0.4740 1.0
H H25 2 0.2624 0.3568 0.4882 1.0
H H26 2 0.2633 0.5946 0.6242 1.0
H H27 2 0.2660 0.7761 0.8099 1.0
H H28 2 0.2950 0.4433 0.7454 1.0
H H29 2 0.3006 0.9821 0.5834 1.0
H H30 2 0.3242 0.1652 0.5414 1.0
H H31 2 0.3397 0.7492 0.9480 1.0
H H32 2 0.3412 0.4244 0.8876 1.0
H H33 2 0.3638 0.3414 0.3262 1.0
H H34 2 0.3709 0.6033 0.8301 1.0
H H35 2 0.3978 0.3853 0.6314 1.0
H H36 2 0.4042 0.0737 0.0285 1.0
H H37 2 0.4097 0.0838 0.8704 1.0
H H38 2 0.4103 0.5566 0.1347 1.0
H H39 2 0.4195 0.6665 0.5524 1.0
H H40 2 0.4271 0.2362 0.6969 1.0
H H41 2 0.4307 0.0190 0.0995 1.0
H H42 2 0.4381 0.5061 0.4074 1.0
H H43 2 0.4483 0.9078 0.9220 1.0
H H44 2 0.4686 0.8418 0.2138 1.0
H H45 2 0.4718 0.0247 0.4020 1.0
C C46 2 0.0024 0.4138 0.3954 1.0
C C47 2 0.0090 0.0569 0.8658 1.0
C C48 2 0.0133 0.4439 0.1631 1.0
C C49 2 0.0334 0.8517 0.7060 1.0
C C50 2 0.0373 0.3907 0.7967 1.0
C C51 2 0.0459 0.8926 0.1870 1.0
C C52 2 0.0597 0.6716 0.5007 1.0
C C53 2 0.0698 0.4887 0.8452 1.0
C C54 2 0.0758 0.9066 0.4176 1.0
C C55 2 0.0764 0.3216 0.5173 1.0
C C56 2 0.0771 0.6411 0.2614 1.0
C C57 2 0.0928 0.8073 0.7629 1.0
C C58 2 0.0976 0.6273 0.5638 1.0
C C59 2 0.1090 0.8949 0.6581 1.0
C C60 2 0.1277 0.4736 0.2192 1.0
C C61 2 0.1345 0.4080 0.4141 1.0
C C62 2 0.1431 0.0562 0.8737 1.0
C C63 2 0.1596 0.5720 0.2686 1.0
C C64 2 0.1604 0.1547 0.7724 1.0
C C65 2 0.1709 0.3611 0.4756 1.0
C C66 2 0.1825 0.2494 0.0607 1.0
C C67 2 0.1934 0.8876 0.1942 1.0
C C68 2 0.2237 0.1072 0.8266 1.0
C C69 2 0.2275 0.8069 0.7716 1.0
C C70 2 0.2347 0.6246 0.5827 1.0
C C71 2 0.2386 0.2024 0.7232 1.0
C C72 2 0.2510 0.8994 0.6660 1.0
C C73 2 0.2536 0.6777 0.0252 1.0
C C74 2 0.2613 0.3494 0.9642 1.0
C C75 2 0.2748 0.6196 0.0822 1.0
C C76 2 0.2801 0.7084 0.4777 1.0
C C77 2 0.2928 0.2959 0.0211 1.0
C C78 2 0.3095 0.8528 0.7228 1.0
C C79 2 0.3264 0.6662 0.5401 1.0
C C80 2 0.3337 0.1119 0.3054 1.0
C C81 2 0.3363 0.9479 0.6200 1.0
C C82 2 0.3552 0.7103 0.9855 1.0
C C83 2 0.3605 0.3867 0.9255 1.0
C C84 2 0.3655 0.1122 0.8324 1.0
C C85 2 0.3667 0.4865 0.7322 1.0
C C86 2 0.3746 0.2036 0.7296 1.0
C C87 2 0.3806 0.7533 0.4312 1.0
C C88 2 0.3973 0.5963 0.0975 1.0
C C89 2 0.4105 0.5820 0.7820 1.0
C C90 2 0.4253 0.4526 0.6634 1.0
C C91 2 0.4313 0.3852 0.3102 1.0
C C92 2 0.4375 0.1576 0.7837 1.0
C C93 2 0.4553 0.0806 0.0820 1.0
C C94 2 0.4699 0.9447 0.6291 1.0
C C95 2 0.4761 0.4835 0.3588 1.0
C C96 2 0.4796 0.1039 0.3154 1.0
C C97 2 0.4839 0.6862 0.0002 1.0
C C98 2 0.4859 0.3512 0.2381 1.0
C C99 2 0.4925 0.3695 0.9416 1.0
N N100 2 0.0246 0.1538 0.7665 1.0
N N101 2 0.1521 0.7110 0.4572 1.0
N N102 2 0.4156 0.2811 0.0411 1.0
N N103 2 0.4458 0.8529 0.7317 1.0
O O104 2 0.0655 0.2485 0.0352 1.0
O O105 2 0.1866 0.8877 0.9732 1.0
O O106 2 0.2166 0.2119 0.1208 1.0
O O107 2 0.2428 0.8508 0.2511 1.0
O O108 2 0.2494 0.1263 0.5253 1.0
O O109 2 0.2587 0.0812 0.3497 1.0
O O110 2 0.2636 0.9188 0.1472 1.0
O O111 2 0.2924 0.1533 0.2484 1.0
O O112 2 0.3348 0.7929 0.3755 1.0
O O113 2 0.4996 0.7502 0.4477 1.0
]
|
[0.279,0.129,0.198,0.573,0.129,0.38,0.224,0.197,0.433,0.198,0.313,0.261,0.314,0.217,0.519,0.35,0.147,0.316,0.122,0.593,1.0,0.385,0.295,0.259,0.249,0.212,0.21,0.207,0.205,0.2,0.179,0.176,0.176,0.175,0.17,0.165,0.163,0.163,0.159,0.159]
|
COD
|
2231275
|
C20H24N2O2
|
data_[H48C40N4O4]
loop_
_atom_type_symbol
_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 [8.5042]
_cell_length_b [5.8558]
_cell_length_c [17.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10NO]
_chemical_formula_sum '[H48 C40 N4 O4]'
_cell_volume [819.9015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0096 0.2060 0.0434 1.0
H H1 4 0.0200 0.6044 0.1492 1.0
H H2 4 0.0858 0.1350 0.4441 1.0
H H3 4 0.1225 0.5491 0.7266 1.0
H H4 4 0.1434 0.1735 0.1826 1.0
H H5 4 0.1501 0.5451 0.4858 1.0
H H6 4 0.2624 0.5750 0.0768 1.0
H H7 4 0.3387 0.5261 0.9168 1.0
H H8 4 0.3636 0.6630 0.2955 1.0
H H9 4 0.3665 0.0685 0.6542 1.0
H H10 4 0.3808 0.1234 0.5709 1.0
H H11 4 0.4141 0.5917 0.6729 1.0
C C12 4 0.0271 0.5483 0.4672 1.0
C C13 4 0.0515 0.2096 0.3916 1.0
C C14 4 0.0681 0.0460 0.1792 1.0
C C15 4 0.2082 0.2357 0.8742 1.0
C C16 4 0.2168 0.0283 0.8377 1.0
C C17 4 0.3438 0.1126 0.3924 1.0
C C18 4 0.3584 0.5245 0.3200 1.0
C C19 4 0.3676 0.0038 0.6049 1.0
C C20 4 0.4866 0.1616 0.3752 1.0
C C21 4 0.4914 0.1288 0.8388 1.0
N N22 4 0.0469 0.5842 0.6081 1.0
O O23 4 0.0904 0.6335 0.3192 1.0
]
|
[0.393,0.175,0.55,0.246,0.376,0.224,0.246,0.598,0.488,0.909,0.233,0.178,0.366,0.58,0.178,0.592,0.732,0.362,0.607,0.289,1.0,0.816,0.716,0.709,0.654,0.596,0.494,0.482,0.475,0.461,0.436,0.411,0.41,0.376,0.357,0.34,0.338,0.337,0.318,0.303]
|
COD
|
2224458
|
C13H14N2O2
|
data_[H28C26N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4201]
_cell_length_b [7.8239]
_cell_length_c [12.1901]
_cell_angle_alpha [100.2720]
_cell_angle_beta [97.3190]
_cell_angle_gamma [101.4610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13(NO)2]
_chemical_formula_sum '[H28 C26 N4 O4]'
_cell_volume [582.0060]
_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 0.0725 0.8581 0.1555 1.0
H H1 2 0.0829 0.7086 0.2980 1.0
H H2 2 0.1181 0.6420 0.4730 1.0
H H3 2 0.1191 0.6734 0.1050 1.0
H H4 2 0.1886 0.8376 0.0499 1.0
H H5 2 0.2395 0.1756 0.4813 1.0
H H6 2 0.2568 0.6293 0.8423 1.0
H H7 2 0.2736 0.1035 0.6552 1.0
H H8 2 0.2895 0.4400 0.7907 1.0
H H9 2 0.3094 0.6266 0.6373 1.0
H H10 2 0.3279 0.9942 0.7921 1.0
H H11 2 0.3713 0.1671 0.8871 1.0
H H12 2 0.3722 0.5237 0.9195 1.0
H H13 2 0.4776 0.0089 0.9071 1.0
C C14 2 0.1653 0.2476 0.2667 1.0
C C15 2 0.1725 0.8003 0.1198 1.0
C C16 2 0.2192 0.7323 0.3417 1.0
C C17 2 0.2412 0.6921 0.4469 1.0
C C18 2 0.3517 0.5490 0.8451 1.0
C C19 2 0.3756 0.1988 0.5250 1.0
C C20 2 0.3965 0.1565 0.6300 1.0
C C21 2 0.3965 0.3145 0.2860 1.0
C C22 2 0.4013 0.8091 0.2993 1.0
C C23 2 0.4332 0.0738 0.8519 1.0
C C24 2 0.4376 0.3679 0.1813 1.0
C C25 2 0.4428 0.7234 0.5171 1.0
C C26 2 0.4464 0.6758 0.6248 1.0
N N27 2 0.2649 0.3401 0.1071 1.0
N N28 2 0.3808 0.8488 0.1943 1.0
O O29 2 0.0357 0.1896 0.3236 1.0
O O30 2 0.0870 0.2615 0.1579 1.0
]
|
[0.296,0.263,0.293,0.166,0.582,0.159,0.548,0.451,0.61,0.308,0.511,0.454,0.373,0.28,0.583,0.342,0.25,0.344,0.511,0.336,1.0,0.39,0.364,0.201,0.146,0.134,0.101,0.099,0.098,0.08,0.067,0.066,0.065,0.064,0.063,0.059,0.057,0.053,0.051,0.05]
|
COD
|
2013791
|
C12H10O2
|
data_[H20C24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1110]
_cell_length_b [5.9921]
_cell_length_c [9.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6O]
_chemical_formula_sum '[H20 C24 O4]'
_cell_volume [491.9316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0288 0.6880 0.8549 1.0
H H1 4 0.2691 0.7250 0.8134 1.0
H H2 4 0.2737 0.5500 0.9436 1.0
H H3 4 0.4284 0.6770 0.9392 1.0
H H4 4 0.4603 0.1020 0.8090 1.0
C C5 4 0.0183 0.6835 0.4149 1.0
C C6 4 0.1290 0.1139 0.0862 1.0
C C7 4 0.1471 0.5713 0.5009 1.0
C C8 4 0.2617 0.2299 0.1756 1.0
C C9 4 0.3159 0.6901 0.9191 1.0
C C10 4 0.3723 0.1756 0.7506 1.0
O O11 4 0.2944 0.6292 0.5109 1.0
]
|
[0.272,0.274,0.178,0.219,0.331,0.382,0.226,0.274,0.504,0.569,0.398,0.276,0.4,0.558,0.547,0.321,0.211,0.563,0.358,0.728,1.0,0.821,0.723,0.663,0.635,0.627,0.571,0.565,0.553,0.544,0.538,0.488,0.48,0.474,0.471,0.453,0.452,0.426,0.422,0.422]
|
COD
|
2226699
|
C14H14Fe2O7Sn
|
data_[Fe4Sn2H28C28O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1760]
_cell_length_b [9.7262]
_cell_length_c [12.0630]
_cell_angle_alpha [92.0460]
_cell_angle_beta [90.8220]
_cell_angle_gamma [97.5600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2SnH14(C2O)7]
_chemical_formula_sum '[Fe4 Sn2 H28 C28 O14]'
_cell_volume [833.9350]
_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 0.1234 0.0447 0.2378 1.0
Fe Fe1 2 0.3463 0.4872 0.3148 1.0
Sn Sn2 2 0.2597 0.2839 0.1783 1.0
H H3 2 0.0396 0.6003 0.2457 1.0
H H4 2 0.0861 0.1824 0.8638 1.0
H H5 2 0.0946 0.1626 0.6561 1.0
H H6 2 0.1120 0.5720 0.9100 1.0
H H7 2 0.1195 0.9477 0.9384 1.0
H H8 2 0.1349 0.9151 0.6022 1.0
H H9 2 0.1490 0.3750 0.0060 1.0
H H10 2 0.1547 0.7834 0.7761 1.0
H H11 2 0.2003 0.7008 0.4229 1.0
H H12 2 0.2897 0.5774 0.1052 1.0
H H13 2 0.2920 0.5780 0.9010 1.0
H H14 2 0.3964 0.3455 0.8019 1.0
H H15 2 0.4534 0.2666 0.6059 1.0
H H16 2 0.4980 0.2170 0.0470 1.0
C C17 2 0.0999 0.1017 0.8212 1.0
C C18 2 0.1047 0.0908 0.7051 1.0
C C19 2 0.1193 0.9698 0.8631 1.0
C C20 2 0.1278 0.9515 0.6750 1.0
C C21 2 0.1382 0.8774 0.7722 1.0
C C22 2 0.1699 0.6239 0.2574 1.0
C C23 2 0.2089 0.3982 0.4152 1.0
C C24 2 0.2605 0.6796 0.3569 1.0
C C25 2 0.2720 0.0664 0.3557 1.0
C C26 2 0.2925 0.9778 0.1556 1.0
C C27 2 0.3098 0.6102 0.1792 1.0
C C28 2 0.4498 0.5867 0.6528 1.0
C C29 2 0.4538 0.6980 0.3410 1.0
C C30 2 0.4857 0.6543 0.2310 1.0
O O31 2 0.0952 0.3251 0.0500 1.0
O O32 2 0.1207 0.3423 0.4832 1.0
O O33 2 0.1945 0.5242 0.8943 1.0
O O34 2 0.3141 0.6314 0.6303 1.0
O O35 2 0.3661 0.0785 0.4340 1.0
O O36 2 0.4024 0.9315 0.1024 1.0
O O37 2 0.4977 0.2818 0.0902 1.0
]
|
[0.327,0.468,0.452,0.361,0.287,0.509,0.661,0.524,0.591,0.362,0.453,0.586,0.521,0.473,0.33,0.464,0.308,0.582,0.458,0.597,1.0,0.984,0.972,0.941,0.864,0.851,0.805,0.79,0.772,0.761,0.758,0.729,0.7,0.699,0.699,0.69,0.69,0.689,0.681,0.68]
|
COD
|
2223112
|
C23H15N3S
|
data_[H60C92S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2726]
_cell_length_b [11.8903]
_cell_length_c [14.5544]
_cell_angle_alpha [86.5710]
_cell_angle_beta [88.7550]
_cell_angle_gamma [81.2490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C23SN3]
_chemical_formula_sum '[H60 C92 S4 N12]'
_cell_volume [1924.4741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0246 0.3478 0.1480 1.0
H H1 2 0.0442 0.4724 0.5969 1.0
H H2 2 0.0781 0.0209 0.6333 1.0
H H3 2 0.0807 0.6750 0.5604 1.0
H H4 2 0.1232 0.2655 0.4430 1.0
H H5 2 0.1265 0.9182 0.3659 1.0
H H6 2 0.1377 0.4718 0.3306 1.0
H H7 2 0.1663 0.5304 0.1790 1.0
H H8 2 0.1680 0.7179 0.1007 1.0
H H9 2 0.1703 0.3016 0.8271 1.0
H H10 2 0.1763 0.2254 0.2628 1.0
H H11 2 0.1972 0.3627 0.6755 1.0
H H12 2 0.2023 0.1158 0.5410 1.0
H H13 2 0.2627 0.7454 0.5982 1.0
H H14 2 0.2673 0.9146 0.8816 1.0
H H15 2 0.3005 0.9386 0.1304 1.0
H H16 2 0.3035 0.0924 0.7927 0.686
H H17 2 0.3116 0.5546 0.6828 1.0
H H18 2 0.3123 0.0400 0.2638 1.0
H H19 2 0.3508 0.9728 0.7244 0.314
H H20 2 0.3510 0.3552 0.1823 1.0
H H21 2 0.3568 0.4938 0.8343 1.0
H H22 2 0.3589 0.6477 0.0603 1.0
H H23 2 0.3765 0.9505 0.6782 0.686
H H24 2 0.3899 0.2784 0.7590 0.686
H H25 2 0.3964 0.2914 0.3328 1.0
H H26 2 0.4001 0.1542 0.0202 1.0
H H27 2 0.4446 0.9421 0.5711 0.314
H H28 2 0.4493 0.3087 0.9347 1.0
H H29 2 0.4599 0.9579 0.8897 1.0
H H30 2 0.4730 0.8796 0.4900 0.314
H H31 2 0.4766 0.4586 0.0993 1.0
H H32 2 0.4856 0.6399 0.3523 1.0
C C33 2 0.0015 0.6203 0.1596 1.0
C C34 2 0.0226 0.2887 0.1043 1.0
C C35 2 0.0230 0.6648 0.0641 1.0
C C36 2 0.0329 0.4495 0.6583 1.0
C C37 2 0.0459 0.0831 0.5952 1.0
C C38 2 0.0467 0.3400 0.0091 1.0
C C39 2 0.0492 0.7357 0.5205 1.0
C C40 2 0.0726 0.2285 0.4814 1.0
C C41 2 0.0760 0.5175 0.2986 1.0
C C42 2 0.0766 0.8811 0.4049 1.0
C C43 2 0.0928 0.5525 0.2080 1.0
C C44 2 0.1039 0.7426 0.8924 1.0
C C45 2 0.1080 0.3474 0.7958 1.0
C C46 2 0.1162 0.1895 0.1329 1.0
C C47 2 0.1197 0.1388 0.5395 1.0
C C48 2 0.1238 0.3836 0.7049 1.0
C C49 2 0.1250 0.7898 0.4631 1.0
C C50 2 0.1478 0.7707 0.8031 1.0
C C51 2 0.1503 0.3958 0.0003 1.0
C C52 2 0.1701 0.7444 0.9684 1.0
C C53 2 0.1826 0.1745 0.2162 1.0
C C54 2 0.2544 0.0088 0.1400 1.0
C C55 2 0.2558 0.7495 0.4643 1.0
C C56 2 0.2610 0.0671 0.2155 1.0
C C57 2 0.2777 0.7418 0.2995 1.0
C C58 2 0.2927 0.7754 0.9701 1.0
C C59 2 0.3237 0.8693 0.9189 1.0
C C60 2 0.3269 0.7330 0.3893 1.0
C C61 2 0.3546 0.1055 0.7434 0.686
C C62 2 0.3788 0.7102 0.0251 1.0
C C63 2 0.3796 0.5733 0.7096 1.0
C C64 2 0.3836 0.3998 0.4991 1.0
C C65 2 0.3900 0.0250 0.6910 0.314
C C66 2 0.3950 0.0240 0.6780 0.686
C C67 2 0.4036 0.2143 0.7245 0.686
C C68 2 0.4065 0.5370 0.8005 1.0
C C69 2 0.4195 0.3726 0.2094 1.0
C C70 2 0.4225 0.6758 0.5632 1.0
C C71 2 0.4391 0.8949 0.9236 1.0
C C72 2 0.4420 0.0080 0.6026 0.314
C C73 2 0.4461 0.3353 0.2997 1.0
C C74 2 0.4534 0.6368 0.6592 1.0
C C75 2 0.4619 0.7027 0.3928 1.0
C C76 2 0.4766 0.2004 0.6415 1.0
C C77 2 0.4776 0.1718 0.0224 1.0
C C78 2 0.4920 0.1110 0.5680 0.314
C C79 2 0.4935 0.7363 0.0285 1.0
C C80 2 0.4940 0.4350 0.1603 1.0
C C81 2 0.4981 0.6597 0.4900 1.0
S S82 2 0.1543 0.0765 0.0654 1.0
S S83 2 0.4086 0.1479 0.7278 0.314
S S84 2 0.4830 0.0834 0.5978 0.686
N N85 2 0.1274 0.7104 0.0527 1.0
N N86 2 0.1754 0.7931 0.7289 1.0
N N87 2 0.2341 0.4398 0.9984 1.0
N N88 2 0.2468 0.7462 0.2251 1.0
N N89 2 0.2860 0.4465 0.4966 1.0
N N90 2 0.3062 0.7268 0.5506 1.0
]
|
[0.285,0.21,0.255,0.26,0.298,0.257,0.263,0.28,0.281,0.21,0.426,0.168,0.163,0.313,0.186,0.306,0.324,0.273,0.358,0.276,1.0,0.985,0.828,0.676,0.659,0.513,0.471,0.463,0.449,0.433,0.411,0.403,0.4,0.368,0.337,0.326,0.316,0.293,0.288,0.278]
|
COD
|
2222144
|
C21H24O3
|
data_[H96C84O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.6443]
_cell_length_b [7.1966]
_cell_length_c [12.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7O]
_chemical_formula_sum '[H96 C84 O12]'
_cell_volume [1715.5327]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0091 0.1438 0.4493 1.0
H H1 4 0.0612 0.5925 0.4311 1.0
H H2 4 0.0940 0.1344 0.3546 1.0
H H3 4 0.1076 0.6215 0.0414 1.0
H H4 4 0.1454 0.5988 0.3366 1.0
H H5 4 0.1565 0.2335 0.2336 1.0
H H6 4 0.1602 0.0148 0.2379 1.0
H H7 4 0.1631 0.2269 0.0504 1.0
H H8 4 0.1667 0.0094 0.0545 1.0
H H9 4 0.2236 0.6250 0.2256 1.0
H H10 4 0.2698 0.6050 0.9060 1.0
H H11 4 0.2750 0.2434 0.1824 1.0
H H12 4 0.2759 0.2341 0.9963 1.0
H H13 4 0.2785 0.0166 0.0006 1.0
H H14 4 0.2785 0.0255 0.1878 1.0
H H15 4 0.3371 0.6462 0.2648 1.0
H H16 4 0.3859 0.2386 0.9328 1.0
H H17 4 0.3892 0.0210 0.9374 1.0
H H18 4 0.3904 0.2469 0.1214 1.0
H H19 4 0.3931 0.0290 0.1253 1.0
H H20 4 0.4485 0.6249 0.9874 1.0
H H21 4 0.4547 0.1385 0.0031 1.0
H H22 4 0.4590 0.6512 0.3089 1.0
H H23 4 0.4854 0.1415 0.3309 1.0
C C24 4 0.0051 0.6329 0.1271 1.0
C C25 4 0.0249 0.1148 0.2027 1.0
C C26 4 0.0461 0.1284 0.3164 1.0
C C27 4 0.0473 0.6028 0.3547 1.0
C C28 4 0.0779 0.6213 0.1827 1.0
C C29 4 0.0976 0.6064 0.2979 1.0
C C30 4 0.1278 0.6216 0.1173 1.0
C C31 4 0.1448 0.1211 0.1899 1.0
C C32 4 0.1802 0.1212 0.0981 1.0
C C33 4 0.1993 0.6221 0.1510 1.0
C C34 4 0.2383 0.6181 0.0674 1.0
C C35 4 0.2609 0.1306 0.1398 1.0
C C36 4 0.2938 0.1284 0.0436 1.0
C C37 4 0.3170 0.6276 0.0993 1.0
C C38 4 0.3518 0.6230 0.0152 1.0
C C39 4 0.3591 0.6404 0.2087 1.0
C C40 4 0.3746 0.1351 0.0787 1.0
C C41 4 0.4038 0.1331 0.9787 1.0
C C42 4 0.4258 0.6283 0.0427 1.0
C C43 4 0.4321 0.6445 0.2355 1.0
C C44 4 0.4653 0.6386 0.1515 1.0
O O45 4 0.0697 0.1114 0.1373 1.0
O O46 4 0.2049 0.6049 0.9680 1.0
O O47 4 0.3158 0.6134 0.9075 1.0
]
|
[0.23,0.184,0.327,0.172,0.332,0.23,0.294,0.398,0.422,0.25,0.294,0.375,0.536,0.678,0.981,0.516,0.314,0.239,0.792,0.416,1.0,0.913,0.815,0.681,0.185,0.183,0.173,0.124,0.118,0.112,0.107,0.1,0.096,0.096,0.088,0.079,0.072,0.069,0.059,0.058]
|
COD
|
2241482
|
C5H4Cl2N2
|
data_[H16C20N8Cl8]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [7.4630]
_cell_length_b [7.8270]
_cell_length_c [13.5932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0071]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5(NCl)2]
_chemical_formula_sum '[H16 C20 N8 Cl8]'
_cell_volume [687.5920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.3051 0.7308 0.5876 1.0
H H1 4 0.3092 0.6359 0.1748 1.0
H H2 4 0.3614 0.5123 0.3865 1.0
H H3 4 0.4218 0.6879 0.7177 1.0
C C4 4 0.0800 0.1775 0.9544 1.0
C C5 4 0.0965 0.5825 0.7315 1.0
C C6 4 0.1113 0.6691 0.6454 1.0
C C7 4 0.2401 0.0343 0.8784 1.0
C C8 4 0.3038 0.7447 0.6574 1.0
N N9 4 0.0709 0.0168 0.7775 1.0
N N10 4 0.2542 0.1118 0.9695 1.0
Cl Cl11 4 0.0979 0.2182 0.5718 1.0
Cl Cl12 4 0.3187 0.5570 0.8624 1.0
]
|
[0.3,0.152,0.266,0.323,0.445,0.565,0.306,0.31,0.42,0.332,0.265,0.567,0.304,0.285,0.416,0.614,0.457,0.337,0.204,0.359,1.0,0.321,0.26,0.245,0.238,0.212,0.195,0.182,0.166,0.157,0.155,0.147,0.146,0.142,0.116,0.108,0.103,0.1,0.099,0.095]
|
COD
|
2233055
|
C17H13Br2NS2
|
data_[H26C34S4Br4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9433]
_cell_length_b [9.0591]
_cell_length_c [13.8880]
_cell_angle_alpha [79.8250]
_cell_angle_beta [85.0470]
_cell_angle_gamma [76.2750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C17S2Br2N]
_chemical_formula_sum '[H26 C34 S4 Br4 N2]'
_cell_volume [834.3638]
_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 0.0409 0.6075 0.1035 1.0
H H1 2 0.0706 0.1836 0.3006 0.395
H H2 2 0.0793 0.1252 0.3533 0.605
H H3 2 0.0795 0.4841 0.8170 1.0
H H4 2 0.0889 0.0972 0.9230 1.0
H H5 2 0.1832 0.2192 0.2677 0.605
H H6 2 0.2039 0.0895 0.3862 0.395
H H7 2 0.3017 0.8314 0.6305 0.605
H H8 2 0.3034 0.1074 0.1276 1.0
H H9 2 0.3062 0.7822 0.6798 0.395
H H10 2 0.3207 0.1511 0.6016 1.0
H H11 2 0.3354 0.6142 0.2963 1.0
H H12 2 0.4111 0.8872 0.6019 0.395
H H13 2 0.4172 0.5749 0.0777 1.0
H H14 2 0.4223 0.8987 0.0507 1.0
H H15 2 0.4250 0.7641 0.7234 0.605
H H16 2 0.4578 0.4927 0.8296 1.0
C C17 2 0.0888 0.3899 0.8638 1.0
C C18 2 0.1398 0.1089 0.8587 1.0
C C19 2 0.1424 0.2546 0.8092 1.0
C C20 2 0.1937 0.8122 0.4115 1.0
C C21 2 0.2027 0.2682 0.7104 1.0
C C22 2 0.2040 0.1264 0.3162 1.0
C C23 2 0.2114 0.9801 0.8146 1.0
C C24 2 0.2570 0.9891 0.2628 1.0
C C25 2 0.2592 0.8408 0.3092 1.0
C C26 2 0.2780 0.1387 0.6673 1.0
C C27 2 0.2923 0.9904 0.7187 1.0
C C28 2 0.3142 0.0087 0.1629 1.0
C C29 2 0.3340 0.7129 0.2629 1.0
C C30 2 0.3860 0.8832 0.1171 1.0
C C31 2 0.3949 0.8522 0.6717 1.0
C C32 2 0.4062 0.7346 0.1665 1.0
C C33 2 0.4903 0.4041 0.8808 1.0
S S34 2 0.2651 0.3846 0.9538 1.0
S S35 2 0.3707 0.2551 0.2864 0.605
S S36 2 0.3871 0.1365 0.3977 0.395
Br Br37 2 0.1901 0.4622 0.6311 1.0
Br Br38 2 0.1984 0.7848 0.8882 1.0
N N39 2 0.1417 0.7913 0.4908 1.0
]
|
[0.31,0.294,0.415,0.251,0.345,0.341,0.244,0.303,0.509,0.339,0.596,0.268,0.227,0.438,0.569,0.306,0.29,0.34,0.258,0.299,1.0,0.641,0.517,0.483,0.408,0.378,0.35,0.345,0.342,0.34,0.337,0.334,0.329,0.3,0.295,0.278,0.258,0.239,0.231,0.225]
|
COD
|
2016336
|
C9H3N3
|
data_[H24C72N24]
loop_
_atom_type_symbol
_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 [6.7083]
_cell_length_b [7.8650]
_cell_length_c [28.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HC3N]
_chemical_formula_sum '[H24 C72 N24]'
_cell_volume [1520.0908]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0072 0.5956 0.0644 1.0
H H1 4 0.0512 0.1413 0.6047 1.0
H H2 4 0.0608 0.4576 0.1349 1.0
H H3 4 0.0614 0.5040 0.3318 1.0
H H4 4 0.1457 0.0040 0.1032 1.0
H H5 4 0.1468 0.6946 0.6479 1.0
C C6 4 0.0100 0.3566 0.2512 1.0
C C7 4 0.0222 0.6459 0.5846 1.0
C C8 4 0.0493 0.5615 0.5422 1.0
C C9 4 0.0626 0.9457 0.1690 1.0
C C10 4 0.0744 0.2255 0.6714 1.0
C C11 4 0.1047 0.0687 0.9926 1.0
C C12 4 0.1097 0.8192 0.8283 1.0
C C13 4 0.1217 0.8604 0.2091 1.0
C C14 4 0.1279 0.5354 0.0695 1.0
C C15 4 0.1318 0.3049 0.7533 1.0
C C16 4 0.1341 0.1406 0.6314 1.0
C C17 4 0.1582 0.2432 0.9083 1.0
C C18 4 0.1596 0.4523 0.1113 1.0
C C19 4 0.1670 0.6381 0.6191 1.0
C C20 4 0.1853 0.9452 0.1305 1.0
C C21 4 0.1957 0.2238 0.7110 1.0
C C22 4 0.2262 0.4698 0.5351 1.0
C C23 4 0.2432 0.6209 0.9919 1.0
N N24 4 0.0830 0.3666 0.7872 1.0
N N25 4 0.1189 0.3509 0.2207 1.0
N N26 4 0.2010 0.6779 0.4034 1.0
N N27 4 0.2176 0.6951 0.9584 1.0
N N28 4 0.2307 0.0745 0.0191 1.0
N N29 4 0.2454 0.1038 0.3289 1.0
]
|
[0.31,0.3,0.212,0.323,0.335,0.376,0.26,0.283,0.303,0.185,0.295,0.309,0.628,0.294,0.35,0.887,0.253,0.654,0.196,0.453,1.0,0.65,0.397,0.384,0.382,0.339,0.303,0.27,0.221,0.208,0.198,0.192,0.187,0.178,0.173,0.172,0.156,0.141,0.13,0.12]
|
COD
|
2228241
|
C16H17N5S
|
data_[H136C128S8N40]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [18.2445]
_cell_length_b [7.3341]
_cell_length_c [24.2396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C16SN5]
_chemical_formula_sum '[H136 C128 S8 N40]'
_cell_volume [3115.8880]
_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 0.0200 0.3186 0.5161 1.0
H H1 8 0.0220 0.1633 0.0891 1.0
H H2 8 0.0222 0.3705 0.6123 1.0
H H3 8 0.0436 0.2659 0.1498 1.0
H H4 8 0.0602 0.1292 0.5092 1.0
H H5 8 0.0659 0.1329 0.7970 1.0
H H6 8 0.0738 0.0632 0.1451 1.0
H H7 8 0.0803 0.3493 0.7112 1.0
H H8 8 0.0845 0.0165 0.7466 1.0
H H9 8 0.1011 0.3178 0.5026 1.0
H H10 8 0.1019 0.0668 0.3100 1.0
H H11 8 0.1344 0.0786 0.9226 1.0
H H12 8 0.1684 0.1185 0.4155 1.0
H H13 8 0.1854 0.3980 0.0123 1.0
H H14 8 0.1980 0.0103 0.4749 1.0
H H15 8 0.2092 0.1476 0.5807 1.0
H H16 8 0.2324 0.3769 0.3208 1.0
C C17 8 0.0618 0.1806 0.1254 1.0
C C18 8 0.0690 0.2551 0.5231 1.0
C C19 8 0.0715 0.3177 0.6258 1.0
C C20 8 0.1012 0.0451 0.7877 1.0
C C21 8 0.1057 0.3049 0.6846 1.0
C C22 8 0.1085 0.2544 0.5864 1.0
C C23 8 0.1290 0.4940 0.8882 1.0
C C24 8 0.1316 0.2557 0.1134 1.0
C C25 8 0.1774 0.2262 0.7037 1.0
C C26 8 0.1792 0.1248 0.8023 1.0
C C27 8 0.1803 0.0023 0.9330 1.0
C C28 8 0.1823 0.1852 0.6071 1.0
C C29 8 0.2001 0.2864 0.1582 1.0
C C30 8 0.2174 0.1704 0.6655 1.0
C C31 8 0.2360 0.1346 0.8547 1.0
C C32 8 0.2413 0.0891 0.9118 1.0
S S33 8 0.0812 0.4604 0.3218 1.0
N N34 8 0.1290 0.2962 0.0602 1.0
N N35 8 0.1635 0.4621 0.9353 1.0
N N36 8 0.1930 0.3718 0.0502 1.0
N N37 8 0.2117 0.2003 0.7639 1.0
N N38 8 0.2137 0.2455 0.2136 1.0
]
|
[0.438,0.649,0.292,0.942,0.45,0.511,0.731,0.369,0.975,0.471,0.217,0.169,0.43,0.502,0.554,0.602,0.341,0.217,0.868,0.918,1.0,0.23,0.204,0.182,0.172,0.172,0.136,0.131,0.13,0.125,0.122,0.121,0.116,0.114,0.11,0.107,0.107,0.105,0.103,0.1]
|
COD
|
2022108
|
C12H14N6O
|
data_[H112C96N48O8]
loop_
_atom_type_symbol
_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 [8.2711]
_cell_length_b [14.0773]
_cell_length_c [22.4539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C12N6O]
_chemical_formula_sum '[H112 C96 N48 O8]'
_cell_volume [2557.8659]
_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 0.0113 0.2132 0.3519 1.0
H H1 4 0.0132 0.1890 0.5662 1.0
H H2 4 0.0138 0.5082 0.7150 1.0
H H3 4 0.0804 0.6292 0.4604 1.0
H H4 4 0.0976 0.1341 0.8530 1.0
H H5 4 0.1274 0.6824 0.7850 1.0
H H6 4 0.1455 0.2480 0.0505 1.0
H H7 4 0.1551 0.2073 0.1481 1.0
H H8 4 0.1651 0.6971 0.5833 1.0
H H9 4 0.2083 0.0942 0.6632 1.0
H H10 4 0.2136 0.6740 0.2244 1.0
H H11 4 0.2199 0.1329 0.4589 1.0
H H12 4 0.2223 0.6688 0.0092 1.0
H H13 4 0.2273 0.0766 0.8256 1.0
H H14 4 0.2636 0.7013 0.3590 1.0
H H15 4 0.2725 0.5220 0.8125 1.0
H H16 4 0.2799 0.1243 0.8897 1.0
H H17 4 0.2802 0.6330 0.0763 1.0
H H18 4 0.3141 0.6510 0.6783 1.0
H H19 4 0.3205 0.5227 0.2315 1.0
H H20 4 0.3244 0.1830 0.9924 1.0
H H21 4 0.3919 0.2154 0.7222 1.0
H H22 4 0.4103 0.6500 0.0356 1.0
H H23 4 0.4148 0.2330 0.5328 1.0
H H24 4 0.4520 0.1867 0.3143 1.0
H H25 4 0.4545 0.5096 0.6896 1.0
H H26 4 0.4566 0.0900 0.1079 1.0
H H27 4 0.4966 0.5348 0.1067 1.0
C C28 4 0.0306 0.0825 0.3902 1.0
C C29 4 0.0321 0.0096 0.6138 1.0
C C30 4 0.0334 0.6523 0.1509 1.0
C C31 4 0.0416 0.0428 0.1928 1.0
C C32 4 0.1648 0.0331 0.6598 1.0
C C33 4 0.1654 0.5074 0.9639 1.0
C C34 4 0.1663 0.6283 0.1962 1.0
C C35 4 0.1679 0.1091 0.2198 1.0
C C36 4 0.1918 0.0927 0.8624 1.0
C C37 4 0.1974 0.5072 0.4523 1.0
C C38 4 0.2161 0.6710 0.8171 1.0
C C39 4 0.2235 0.6402 0.5882 1.0
C C40 4 0.2250 0.5808 0.5396 1.0
C C41 4 0.2307 0.5370 0.2005 1.0
C C42 4 0.2922 0.7349 0.8583 1.0
C C43 4 0.2998 0.6291 0.0357 1.0
C C44 4 0.3107 0.0047 0.0460 1.0
C C45 4 0.3118 0.6123 0.6445 1.0
C C46 4 0.3369 0.2296 0.2295 1.0
C C47 4 0.3694 0.1746 0.2802 1.0
C C48 4 0.3966 0.5271 0.6511 1.0
C C49 4 0.3987 0.0330 0.1027 1.0
C C50 4 0.4145 0.6025 0.8815 1.0
C C51 4 0.4838 0.0259 0.5900 1.0
N N52 4 0.0313 0.5558 0.3627 1.0
N N53 4 0.0549 0.5656 0.9334 1.0
N N54 4 0.1472 0.0071 0.8907 1.0
N N55 4 0.1528 0.5875 0.4784 1.0
N N56 4 0.1589 0.0828 0.4409 1.0
N N57 4 0.2069 0.1877 0.1914 1.0
N N58 4 0.2637 0.0985 0.2742 1.0
N N59 4 0.2799 0.5313 0.0147 1.0
N N60 4 0.2914 0.0505 0.9898 1.0
N N61 4 0.2944 0.5865 0.8316 1.0
N N62 4 0.3751 0.0417 0.5416 1.0
N N63 4 0.4175 0.6924 0.8989 1.0
O O64 4 0.0666 0.2476 0.0678 1.0
O O65 4 0.3233 0.2499 0.0002 1.0
]
|
[0.272,0.305,0.14,0.281,0.307,0.28,0.244,0.329,0.325,0.249,0.322,0.29,0.243,0.365,0.194,0.272,0.214,0.166,0.281,0.464,1.0,0.645,0.645,0.446,0.414,0.37,0.338,0.296,0.236,0.23,0.201,0.201,0.173,0.151,0.144,0.127,0.124,0.122,0.108,0.107]
|
COD
|
1548726
|
C17H19NO3
|
data_[H76C68N4O12]
loop_
_atom_type_symbol
_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 [11.1720]
_cell_length_b [8.5320]
_cell_length_c [16.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C17NO3]
_chemical_formula_sum '[H76 C68 N4 O12]'
_cell_volume [1488.2295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0146 0.1259 0.7882 1.0
H H1 4 0.0245 0.0430 0.5820 1.0
H H2 4 0.0367 0.6275 0.1238 1.0
H H3 4 0.0560 0.6733 0.8106 1.0
H H4 4 0.0654 0.0028 0.2809 1.0
H H5 4 0.1578 0.5366 0.2570 1.0
H H6 4 0.1614 0.5456 0.1172 1.0
H H7 4 0.1707 0.5689 0.5923 1.0
H H8 4 0.1993 0.1006 0.9136 1.0
H H9 4 0.2234 0.6310 0.9784 1.0
H H10 4 0.2490 0.6784 0.6724 1.0
H H11 4 0.2568 0.0441 0.4597 1.0
H H12 4 0.2826 0.5496 0.4601 1.0
H H13 4 0.3193 0.6018 0.9300 1.0
H H14 4 0.3240 0.5911 0.6214 1.0
H H15 4 0.3411 0.1226 0.9866 1.0
H H16 4 0.3689 0.1556 0.5980 1.0
H H17 4 0.4582 0.6613 0.7719 1.0
H H18 4 0.4753 0.7283 0.5467 1.0
C C19 4 0.0094 0.5897 0.7709 1.0
C C20 4 0.0812 0.5274 0.1265 1.0
C C21 4 0.1138 0.0470 0.7143 1.0
C C22 4 0.1963 0.1842 0.1814 1.0
C C23 4 0.2093 0.1836 0.7350 1.0
C C24 4 0.2530 0.5827 0.6415 1.0
C C25 4 0.2760 0.0559 0.2004 1.0
C C26 4 0.2869 0.0564 0.9389 1.0
C C27 4 0.2912 0.5624 0.9744 1.0
C C28 4 0.3154 0.1856 0.8114 1.0
C C29 4 0.3438 0.0494 0.8733 1.0
C C30 4 0.3831 0.0550 0.2810 1.0
C C31 4 0.4035 0.1858 0.3363 1.0
C C32 4 0.4049 0.5601 0.0592 1.0
C C33 4 0.4267 0.0689 0.6146 1.0
C C34 4 0.4708 0.5724 0.8080 1.0
C C35 4 0.4892 0.6844 0.0839 1.0
N N36 4 0.0889 0.1819 0.0962 1.0
O O37 4 0.0193 0.6474 0.4081 1.0
O O38 4 0.1153 0.2132 0.0344 1.0
O O39 4 0.4156 0.5557 0.3708 1.0
]
|
[0.264,0.17,0.355,0.314,0.264,0.345,0.362,0.17,0.184,0.301,0.374,0.372,0.461,0.572,0.446,0.781,0.655,0.316,0.567,0.446,1.0,0.502,0.479,0.468,0.358,0.344,0.288,0.253,0.238,0.212,0.186,0.152,0.146,0.143,0.138,0.132,0.129,0.126,0.122,0.122]
|
COD
|
2226532
|
C14H14N2
|
data_[H56C56N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7837]
_cell_length_b [8.9867]
_cell_length_c [16.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N]
_chemical_formula_sum '[H56 C56 N8]'
_cell_volume [1110.3272]
_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 0.0380 0.0350 0.3612 1.0
H H1 4 0.0664 0.1974 0.0103 1.0
H H2 4 0.1047 0.5879 0.4049 1.0
H H3 4 0.1273 0.1311 0.2456 1.0
H H4 4 0.1478 0.0932 0.7696 1.0
H H5 4 0.1649 0.1458 0.5448 1.0
H H6 4 0.1825 0.6527 0.9734 1.0
H H7 4 0.1964 0.6913 0.3518 1.0
H H8 4 0.2044 0.6057 0.7080 1.0
H H9 4 0.3317 0.2452 0.6679 1.0
H H10 4 0.3523 0.1100 0.4615 1.0
H H11 4 0.3672 0.5929 0.1980 1.0
H H12 4 0.4172 0.0799 0.0481 1.0
H H13 4 0.4536 0.5228 0.8700 1.0
C C14 4 0.0110 0.5684 0.8555 1.0
C C15 4 0.0726 0.6801 0.9233 1.0
C C16 4 0.0904 0.1386 0.7161 1.0
C C17 4 0.0937 0.6819 0.3730 1.0
C C18 4 0.0966 0.2013 0.1968 1.0
C C19 4 0.1002 0.2317 0.5580 1.0
C C20 4 0.2203 0.1919 0.1410 1.0
C C21 4 0.2681 0.5920 0.6700 1.0
C C22 4 0.2825 0.0373 0.1313 1.0
C C23 4 0.3663 0.7035 0.6435 1.0
C C24 4 0.4092 0.6469 0.1602 1.0
C C25 4 0.4245 0.1604 0.4350 1.0
C C26 4 0.4370 0.6323 0.5871 1.0
C C27 4 0.4851 0.0794 0.3800 1.0
N N28 4 0.3846 0.0132 0.0800 1.0
N N29 4 0.4608 0.1956 0.9529 1.0
]
|
[0.184,0.24,0.214,0.249,0.338,0.399,0.271,0.279,0.546,0.324,0.2,0.451,0.552,0.356,0.573,0.372,0.343,0.219,0.289,0.514,1.0,0.984,0.932,0.693,0.491,0.399,0.367,0.31,0.308,0.275,0.259,0.224,0.223,0.192,0.19,0.152,0.148,0.131,0.12,0.112]
|
COD
|
2236774
|
C29H30N2
|
data_[H60C58N4]
loop_
_atom_type_symbol
_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 [5.9140]
_cell_length_b [13.1330]
_cell_length_c [16.2850]
_cell_angle_alpha [69.3000]
_cell_angle_beta [83.2800]
_cell_angle_gamma [79.1100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30C29N2]
_chemical_formula_sum '[H60 C58 N4]'
_cell_volume [1160.1341]
_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 0.6915 0.9656 1.0
H H1 2 0.0186 0.0784 0.1749 1.0
H H2 2 0.0346 0.4160 0.9557 1.0
H H3 2 0.0428 0.2073 0.9305 1.0
H H4 2 0.0719 0.3146 0.8504 1.0
H H5 2 0.0922 0.1739 0.3689 1.0
H H6 2 0.0939 0.5641 0.3303 1.0
H H7 2 0.0963 0.9340 0.3196 1.0
H H8 2 0.1000 0.9902 0.1287 1.0
H H9 2 0.1182 0.7546 0.1483 1.0
H H10 2 0.1719 0.8476 0.2714 1.0
H H11 2 0.1842 0.5838 0.9799 1.0
H H12 2 0.2121 0.0976 0.0990 1.0
H H13 2 0.2291 0.4396 0.1123 1.0
H H14 2 0.2426 0.9402 0.6028 1.0
H H15 2 0.2655 0.3290 0.6766 1.0
H H16 2 0.2732 0.2081 0.1625 1.0
H H17 2 0.3033 0.7957 0.9652 1.0
H H18 2 0.3065 0.4900 0.7076 1.0
H H19 2 0.3166 0.1667 0.4763 1.0
H H20 2 0.3380 0.8587 0.3350 1.0
H H21 2 0.3414 0.5590 0.4306 1.0
H H22 2 0.3489 0.1122 0.7842 1.0
H H23 2 0.3943 0.0193 0.8755 1.0
H H24 2 0.3989 0.0523 0.6534 1.0
H H25 2 0.4112 0.6224 0.5545 1.0
H H26 2 0.4649 0.7573 0.0439 1.0
H H27 2 0.4863 0.8757 0.1522 1.0
H H28 2 0.4914 0.6903 0.9796 1.0
H H29 2 0.4941 0.6515 0.1844 1.0
C C30 2 0.0372 0.7300 0.1129 1.0
C C31 2 0.0385 0.2147 0.4057 1.0
C C32 2 0.0502 0.6044 0.3680 1.0
C C33 2 0.0785 0.6271 0.0088 1.0
C C34 2 0.0984 0.2744 0.5247 1.0
C C35 2 0.1245 0.6622 0.4846 1.0
C C36 2 0.1486 0.0432 0.1483 1.0
C C37 2 0.1674 0.3302 0.6355 1.0
C C38 2 0.1730 0.2113 0.4692 1.0
C C39 2 0.1820 0.7203 0.6044 1.0
C C40 2 0.1954 0.6012 0.4274 1.0
C C41 2 0.2100 0.6616 0.0670 1.0
C C42 2 0.2244 0.8982 0.2926 1.0
C C43 2 0.2628 0.6623 0.5493 1.0
C C44 2 0.3217 0.4539 0.1480 1.0
C C45 2 0.3314 0.9850 0.2155 1.0
C C46 2 0.3372 0.9102 0.6501 1.0
C C47 2 0.3386 0.5616 0.1366 1.0
C C48 2 0.3708 0.1782 0.2089 1.0
C C49 2 0.3835 0.7328 0.0085 1.0
C C50 2 0.3865 0.7970 0.6919 1.0
C C51 2 0.3994 0.5047 0.7430 1.0
C C52 2 0.4209 0.0651 0.2485 1.0
C C53 2 0.4218 0.6120 0.7323 1.0
C C54 2 0.4325 0.9763 0.6807 1.0
C C55 2 0.4423 0.3664 0.2127 1.0
C C56 2 0.4619 0.0732 0.8270 1.0
C C57 2 0.4661 0.2478 0.2384 1.0
C C58 2 0.4805 0.5793 0.1920 1.0
N N59 2 0.2433 0.2707 0.5853 1.0
N N60 2 0.3174 0.7111 0.6740 1.0
]
|
[0.219,0.266,0.343,0.24,0.216,0.333,0.489,0.174,0.207,0.479,0.194,0.319,0.244,0.243,0.204,0.374,0.17,0.174,0.261,0.342,1.0,0.429,0.211,0.205,0.19,0.181,0.153,0.149,0.145,0.14,0.137,0.128,0.12,0.113,0.11,0.106,0.104,0.096,0.093,0.091]
|
COD
|
2239908
|
C23H18O4
|
data_[H72.0C92.0O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.1460]
_cell_length_b [14.5130]
_cell_length_c [6.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C23O4]
_chemical_formula_sum '[H72.0 C92.0 O16]'
_cell_volume [1802.5298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0434 0.0568 0.0552 1.0
H H1 4 0.0480 0.6438 0.9340 1.0
H H2 4 0.0526 0.1882 0.7332 1.0
H H3 4 0.0527 0.5760 0.2737 1.0
H H4 4 0.1137 0.6699 0.5865 0.823
H H5 4 0.1171 0.6853 0.5958 0.177
H H6 4 0.1494 0.1659 0.5694 1.0
H H7 4 0.1680 0.6149 0.5116 0.177
H H8 4 0.1704 0.7365 0.6791 0.823
H H9 4 0.1878 0.6509 0.5401 0.823
H H10 4 0.1925 0.5454 0.1853 0.823
H H11 4 0.1932 0.7093 0.6104 0.177
H H12 4 0.2283 0.5520 0.2417 0.177
H H13 4 0.2583 0.1891 0.9112 1.0
H H14 4 0.2790 0.6863 0.7119 0.177
H H15 4 0.2842 0.6885 0.7407 0.823
H H16 4 0.2909 0.5419 0.4088 0.823
H H17 4 0.3258 0.0641 0.4615 1.0
H H18 4 0.3380 0.5586 0.3884 0.177
H H19 4 0.3644 0.1871 0.7960 1.0
H H20 4 0.3826 0.6850 0.9642 0.823
H H21 4 0.3887 0.6929 0.8587 0.177
H H22 4 0.3996 0.5946 0.5076 0.823
H H23 4 0.4262 0.5844 0.5633 0.177
H H24 4 0.4321 0.0673 0.3551 1.0
H H25 4 0.4730 0.6518 0.1852 0.177
H H26 4 0.4749 0.6488 0.1842 0.823
C C27 4 0.0092 0.6348 0.0027 1.0
C C28 4 0.0120 0.5948 0.2058 1.0
C C29 4 0.0454 0.0829 0.1929 1.0
C C30 4 0.0509 0.1612 0.5966 1.0
C C31 4 0.1061 0.1093 0.2935 1.0
C C32 4 0.1088 0.1485 0.4989 1.0
C C33 4 0.1593 0.6736 0.6450 0.823
C C34 4 0.1610 0.6610 0.6200 0.177
C C35 4 0.1661 0.0952 0.1757 1.0
C C36 4 0.2286 0.6173 0.9409 0.823
C C37 4 0.2306 0.5734 0.1410 0.823
C C38 4 0.2427 0.6185 0.9622 0.177
C C39 4 0.2604 0.5803 0.1649 0.177
C C40 4 0.2829 0.1265 0.1979 1.0
C C41 4 0.2856 0.6591 0.8746 0.823
C C42 4 0.2895 0.5713 0.2749 0.823
C C43 4 0.2908 0.6607 0.8475 0.177
C C44 4 0.2935 0.1640 0.9987 1.0
C C45 4 0.3262 0.5842 0.2528 0.177
C C46 4 0.3339 0.0899 0.3287 1.0
C C47 4 0.3445 0.6570 0.0085 0.823
C C48 4 0.3465 0.6131 0.2087 0.823
C C49 4 0.3565 0.6646 0.9354 0.177
C C50 4 0.3569 0.1636 0.9316 1.0
C C51 4 0.3742 0.6264 0.1381 0.177
C C52 4 0.3972 0.0913 0.2643 1.0
C C53 4 0.4060 0.6119 0.3661 0.823
C C54 4 0.4099 0.1282 0.0648 1.0
C C55 4 0.4385 0.6305 0.2630 0.177
C C56 4 0.4574 0.6085 0.4760 0.177
C C57 4 0.4662 0.6328 0.3246 0.823
C C58 4 0.4674 0.1240 0.9250 0.177
C C59 4 0.4795 0.1314 0.0035 0.823
O O60 4 0.1673 0.0570 0.0047 1.0
O O61 4 0.1682 0.6193 0.8365 0.823
O O62 4 0.1697 0.6196 0.8297 0.177
O O63 4 0.2208 0.1321 0.2839 1.0
O O64 4 0.4696 0.1280 0.7260 0.177
O O65 4 0.4876 0.1334 0.8100 0.823
]
|
[0.272,0.267,0.277,0.144,0.508,0.425,0.184,0.212,0.432,0.532,0.329,0.517,0.218,0.475,0.2,0.425,0.656,0.358,0.384,0.561,1.0,0.125,0.098,0.087,0.077,0.073,0.07,0.052,0.041,0.041,0.034,0.033,0.03,0.029,0.027,0.023,0.022,0.021,0.021,0.021]
|
COD
|
2011498
|
C6H17CoN12
|
data_[Co4H68C24N48]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5600]
_cell_length_b [9.4040]
_cell_length_c [18.0583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH17(CN2)6]
_chemical_formula_sum '[Co4 H68 C24 N48]'
_cell_volume [1299.4271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0933 0.2166 0.1298 1.0
H H1 4 0.0093 0.1710 0.2373 1.0
H H2 4 0.0144 0.2100 0.4924 1.0
H H3 4 0.0670 0.1570 0.0010 1.0
H H4 4 0.1393 0.2300 0.7643 1.0
H H5 4 0.1800 0.5110 0.7670 1.0
H H6 4 0.2298 0.2100 0.4598 1.0
H H7 4 0.2354 0.5990 0.6724 1.0
H H8 4 0.2470 0.5470 0.5870 1.0
H H9 4 0.2741 0.1220 0.5381 1.0
H H10 4 0.2782 0.0950 0.3452 1.0
H H11 4 0.3811 0.0910 0.0421 1.0
H H12 4 0.4245 0.5800 0.6675 1.0
H H13 4 0.4359 0.6220 0.3149 1.0
H H14 4 0.4378 0.2070 0.2868 1.0
H H15 4 0.4766 0.0370 0.2936 1.0
H H16 4 0.4824 0.2290 0.6814 1.0
H H17 4 0.4977 0.7250 0.4407 1.0
C C18 4 0.2353 0.0842 0.2872 1.0
C C19 4 0.2564 0.2161 0.5188 1.0
C C20 4 0.3047 0.5446 0.6478 1.0
C C21 4 0.3869 0.1086 0.2675 1.0
C C22 4 0.4072 0.1866 0.0655 1.0
C C23 4 0.4585 0.1745 0.1572 1.0
N N24 4 0.0484 0.5445 0.4152 1.0
N N25 4 0.0940 0.2358 0.0217 1.0
N N26 4 0.1021 0.1907 0.2390 1.0
N N27 4 0.1079 0.6180 0.1580 1.0
N N28 4 0.1216 0.6745 0.9016 1.0
N N29 4 0.1355 0.5014 0.3830 1.0
N N30 4 0.1620 0.5048 0.1628 1.0
N N31 4 0.2209 0.0440 0.8544 1.0
N N32 4 0.2296 0.1094 0.6710 1.0
N N33 4 0.2332 0.6745 0.9710 1.0
N N34 4 0.3216 0.1064 0.1756 1.0
N N35 4 0.3459 0.6713 0.0365 1.0
]
|
[0.453,0.161,0.219,0.128,0.343,0.168,0.398,0.396,0.352,0.264,0.132,0.245,0.166,0.509,0.618,0.458,0.412,0.218,0.34,0.384,1.0,0.704,0.586,0.56,0.463,0.436,0.424,0.403,0.389,0.376,0.355,0.333,0.331,0.323,0.316,0.313,0.309,0.306,0.302,0.29]
|
COD
|
2219143
|
C11H12N2O7
|
data_[H48C44N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3577]
_cell_length_b [19.5100]
_cell_length_c [12.6434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11N2O7]
_chemical_formula_sum '[H48 C44 N8 O28]'
_cell_volume [1239.3475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0783 0.7351 0.3448 1.0
H H1 4 0.1246 0.6275 0.8764 1.0
H H2 4 0.1405 0.1380 0.7268 1.0
H H3 4 0.1609 0.1715 0.0719 1.0
H H4 4 0.1792 0.5741 0.1850 1.0
H H5 4 0.2064 0.6062 0.7103 1.0
H H6 4 0.2431 0.6841 0.2180 1.0
H H7 4 0.2909 0.1975 0.5144 1.0
H H8 4 0.3460 0.5139 0.0800 1.0
H H9 4 0.3615 0.0566 0.0503 1.0
H H10 4 0.4057 0.5571 0.5923 1.0
H H11 4 0.4540 0.5776 0.0610 1.0
C C12 4 0.0253 0.0509 0.2207 1.0
C C13 4 0.0492 0.6887 0.3282 1.0
C C14 4 0.0525 0.5198 0.7455 1.0
C C15 4 0.0587 0.1125 0.6575 1.0
C C16 4 0.0924 0.1507 0.1222 1.0
C C17 4 0.1362 0.0805 0.1460 1.0
C C18 4 0.1493 0.6581 0.2533 1.0
C C19 4 0.1902 0.5593 0.6961 1.0
C C20 4 0.2060 0.1255 0.5781 1.0
C C21 4 0.2824 0.0381 0.0987 1.0
C C22 4 0.3080 0.5297 0.6238 1.0
N N23 4 0.1129 0.5921 0.2314 1.0
N N24 4 0.4809 0.2286 0.8946 1.0
O O25 4 0.0668 0.0411 0.6811 1.0
O O26 4 0.1924 0.1901 0.5503 1.0
O O27 4 0.3213 0.0826 0.5444 1.0
O O28 4 0.3469 0.5574 0.0857 1.0
O O29 4 0.3640 0.1847 0.9279 1.0
O O30 4 0.4067 0.7146 0.6716 1.0
O O31 4 0.4835 0.2104 0.4273 1.0
]
|
[0.239,0.248,0.283,0.696,0.27,0.244,0.393,0.507,0.532,0.374,0.291,0.239,0.314,0.194,0.398,0.902,0.681,0.427,0.259,0.434,1.0,0.497,0.178,0.165,0.127,0.124,0.073,0.073,0.071,0.071,0.07,0.069,0.062,0.062,0.057,0.056,0.055,0.054,0.052,0.051]
|
COD
|
2239484
|
C21H16ClNO4
|
data_[H64C84N4Cl4O16]
loop_
_atom_type_symbol
_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 [10.0121]
_cell_length_b [12.6146]
_cell_length_c [14.9503]
_cell_angle_alpha [77.9547]
_cell_angle_beta [73.4361]
_cell_angle_gamma [89.1187]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21NClO4]
_chemical_formula_sum '[H64 C84 N4 Cl4 O16]'
_cell_volume [1768.0382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0179 0.8773 0.0211 1.0
H H1 2 0.0301 0.1430 0.8648 1.0
H H2 2 0.0774 0.4296 0.0309 1.0
H H3 2 0.0870 0.2232 0.9171 1.0
H H4 2 0.0957 0.7432 0.3525 1.0
H H5 2 0.1236 0.2401 0.5426 1.0
H H6 2 0.1321 0.5465 0.8572 1.0
H H7 2 0.1445 0.7190 0.0269 1.0
H H8 2 0.1501 0.4205 0.7298 1.0
H H9 2 0.1866 0.2653 0.0494 1.0
H H10 2 0.1876 0.3992 0.6238 1.0
H H11 2 0.1960 0.7949 0.0858 1.0
H H12 2 0.2003 0.8892 0.2286 1.0
H H13 2 0.2261 0.5147 0.6405 1.0
H H14 2 0.2311 0.0744 0.5556 1.0
H H15 2 0.2322 0.6874 0.7267 1.0
H H16 2 0.2606 0.5882 0.4486 1.0
H H17 2 0.2766 0.2982 0.2619 1.0
H H18 2 0.2792 0.0861 0.3655 1.0
H H19 2 0.2924 0.1062 0.9031 1.0
H H20 2 0.3161 0.2587 0.7650 1.0
H H21 2 0.3209 0.9621 0.3762 1.0
H H22 2 0.3222 0.5268 0.9646 1.0
H H23 2 0.3349 0.9956 0.9619 1.0
H H24 2 0.3576 0.0409 0.2727 1.0
H H25 2 0.3604 0.7437 0.4696 1.0
H H26 2 0.3805 0.2299 0.1262 1.0
H H27 2 0.4215 0.6804 0.9890 1.0
H H28 2 0.4242 0.1824 0.6350 1.0
H H29 2 0.4295 0.9323 0.0867 1.0
H H30 2 0.4671 0.1400 0.9761 1.0
H H31 2 0.4789 0.8204 0.1376 1.0
C C32 2 0.0066 0.1782 0.9195 1.0
C C33 2 0.0198 0.4919 0.6552 1.0
C C34 2 0.0370 0.3724 0.0840 1.0
C C35 2 0.0439 0.1905 0.1739 1.0
C C36 2 0.0485 0.9963 0.2637 1.0
C C37 2 0.0504 0.8099 0.3456 1.0
C C38 2 0.0784 0.9921 0.6705 1.0
C C39 2 0.0790 0.1797 0.5912 1.0
C C40 2 0.0811 0.7951 0.7590 1.0
C C41 2 0.0875 0.6135 0.8494 1.0
C C42 2 0.1020 0.2750 0.0953 1.0
C C43 2 0.1131 0.8970 0.2727 1.0
C C44 2 0.1156 0.5339 0.2917 1.0
C C45 2 0.1157 0.7513 0.0840 1.0
C C46 2 0.1161 0.0869 0.1830 1.0
C C47 2 0.1430 0.0813 0.5990 1.0
C C48 2 0.1430 0.8827 0.6707 1.0
C C49 2 0.1467 0.6971 0.7716 1.0
C C50 2 0.1576 0.4533 0.6630 1.0
C C51 2 0.1714 0.6147 0.2020 1.0
C C52 2 0.1954 0.4665 0.3453 1.0
C C53 2 0.3002 0.8949 0.6477 1.0
C C54 2 0.3200 0.9691 0.7930 1.0
C C55 2 0.3470 0.6187 0.4053 1.0
C C56 2 0.3493 0.0365 0.3403 1.0
C C57 2 0.3526 0.4637 0.3232 1.0
C C58 2 0.3588 0.3333 0.2166 1.0
C C59 2 0.3693 0.0566 0.9063 1.0
C C60 2 0.3777 0.9341 0.7022 1.0
C C61 2 0.3938 0.4268 0.8211 1.0
C C62 2 0.4019 0.2901 0.7215 1.0
C C63 2 0.4030 0.5628 0.9181 1.0
C C64 2 0.4064 0.7109 0.4180 1.0
C C65 2 0.4132 0.5704 0.3295 1.0
C C66 2 0.4177 0.4249 0.2320 1.0
C C67 2 0.4198 0.2934 0.1353 1.0
C C68 2 0.4615 0.5232 0.8352 1.0
C C69 2 0.4618 0.6539 0.9327 1.0
C C70 2 0.4622 0.3826 0.7357 1.0
C C71 2 0.4664 0.2442 0.6448 1.0
C C72 2 0.4859 0.0673 0.3503 1.0
C C73 2 0.4928 0.1162 0.9153 1.0
N N74 2 0.1145 0.4055 0.4232 1.0
N N75 2 0.3820 0.8720 0.5696 1.0
Cl Cl76 2 0.1008 0.8353 0.5732 1.0
Cl Cl77 2 0.3947 0.3623 0.4179 1.0
O O78 2 0.0230 0.5685 0.5772 1.0
O O79 2 0.0703 0.6662 0.1706 1.0
O O80 2 0.1981 0.9579 0.8380 1.0
O O81 2 0.2273 0.0762 0.1252 1.0
O O82 2 0.2844 0.3848 0.8781 1.0
O O83 2 0.2947 0.6331 0.1626 1.0
O O84 2 0.4182 0.0164 0.8184 1.0
O O85 2 0.4810 0.1045 0.4291 1.0
]
|
[0.283,0.285,0.282,0.279,0.277,0.436,0.236,0.213,0.236,0.206,0.227,0.362,0.304,0.304,0.423,0.314,0.512,0.517,0.231,0.285,1.0,0.915,0.871,0.824,0.801,0.784,0.641,0.641,0.604,0.581,0.564,0.552,0.545,0.543,0.537,0.522,0.509,0.506,0.504,0.499]
|
COD
|
2014545
|
C41H37ClN6O
|
data_[H148C164N24Cl4O4]
loop_
_atom_type_symbol
_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 [8.6962]
_cell_length_b [20.5493]
_cell_length_c [21.7392]
_cell_angle_alpha [69.5970]
_cell_angle_beta [88.5870]
_cell_angle_gamma [78.9620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H37C41N6ClO]
_chemical_formula_sum '[H148 C164 N24 Cl4 O4]'
_cell_volume [3569.9933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0080 0.7799 0.6288 0.5
H H1 2 0.0091 0.0979 0.4382 0.5
H H2 2 0.0093 0.0782 0.5642 0.5
H H3 2 0.0142 0.8401 0.3232 1.0
H H4 2 0.0144 0.9618 0.4403 0.5
H H5 2 0.0491 0.5352 0.5435 1.0
H H6 2 0.0637 0.4162 0.2131 1.0
H H7 2 0.0691 0.5270 0.6174 1.0
H H8 2 0.0709 0.6161 0.3216 1.0
H H9 2 0.0766 0.3226 0.1081 1.0
H H10 2 0.0793 0.6147 0.1104 1.0
H H11 2 0.0816 0.2917 0.7608 1.0
H H12 2 0.0887 0.7879 0.6147 0.5
H H13 2 0.0910 0.2035 0.3968 0.5
H H14 2 0.0911 0.9666 0.2688 1.0
H H15 2 0.0917 0.7418 0.0257 1.0
H H16 2 0.0928 0.8228 0.5681 0.5
H H17 2 0.1014 0.2653 0.2321 1.0
H H18 2 0.1029 0.8737 0.5150 0.5
H H19 2 0.1169 0.8734 0.8448 1.0
H H20 2 0.1197 0.1381 0.5389 0.5
H H21 2 0.1198 0.7170 0.9296 1.0
H H22 2 0.1202 0.3100 0.3327 1.0
H H23 2 0.1209 0.3851 0.3355 1.0
H H24 2 0.1276 0.5375 0.8695 1.0
H H25 2 0.1301 0.9299 0.7042 1.0
H H26 2 0.1303 0.0582 0.3239 1.0
H H27 2 0.1307 0.0028 0.5305 0.5
H H28 2 0.1336 0.9031 0.9371 1.0
H H29 2 0.1337 0.0231 0.5451 0.5
H H30 2 0.1469 0.1131 0.4306 0.5
H H31 2 0.1517 0.0180 0.5953 0.5
H H32 2 0.1594 0.7219 0.7967 1.0
H H33 2 0.1684 0.0442 0.6053 0.5
H H34 2 0.1733 0.9692 0.0575 1.0
H H35 2 0.1745 0.1594 0.5343 0.5
H H36 2 0.1760 0.3891 0.5852 1.0
H H37 2 0.1823 0.2154 0.6233 1.0
H H38 2 0.1952 0.8105 0.4344 1.0
H H39 2 0.1983 0.4278 0.4493 1.0
H H40 2 0.2268 0.1767 0.4232 0.5
H H41 2 0.2292 0.5245 0.2983 1.0
H H42 2 0.2293 0.5579 0.0092 1.0
H H43 2 0.2294 0.1045 0.4938 0.5
H H44 2 0.2333 0.3251 0.6498 1.0
H H45 2 0.2339 0.5250 0.1927 1.0
H H46 2 0.2477 0.1559 0.2909 1.0
H H47 2 0.2490 0.4415 0.0767 1.0
H H48 2 0.2601 0.6398 0.6555 1.0
H H49 2 0.2673 0.0293 0.2060 1.0
H H50 2 0.2735 0.3763 0.8199 1.0
H H51 2 0.2792 0.0514 0.8324 1.0
H H52 2 0.2922 0.7224 0.1932 1.0
H H53 2 0.2958 0.4237 0.6581 1.0
H H54 2 0.3027 0.3339 0.0522 1.0
H H55 2 0.3034 0.0331 0.0999 1.0
H H56 2 0.3065 0.1042 0.5200 0.5
H H57 2 0.3311 0.3103 0.9558 1.0
H H58 2 0.3338 0.4828 0.5466 1.0
H H59 2 0.3631 0.8414 0.4867 1.0
H H60 2 0.3637 0.8298 0.1410 1.0
H H61 2 0.3736 0.8874 0.9880 1.0
H H62 2 0.3792 0.4335 0.9051 1.0
H H63 2 0.3848 0.1654 0.8961 1.0
H H64 2 0.3931 0.8251 0.6537 1.0
H H65 2 0.4003 0.1575 0.0541 1.0
H H66 2 0.4094 0.5130 0.3822 1.0
H H67 2 0.4161 0.1871 0.1466 1.0
H H68 2 0.4174 0.6197 0.0180 1.0
H H69 2 0.4226 0.5151 0.6370 1.0
H H70 2 0.4253 0.8242 0.3272 1.0
H H71 2 0.4313 0.9994 0.4262 1.0
H H72 2 0.4319 0.8759 0.4183 1.0
H H73 2 0.4445 0.9443 0.7605 1.0
H H74 2 0.4498 0.3698 0.6587 1.0
H H75 2 0.4519 0.5928 0.7381 1.0
H H76 2 0.4608 0.9777 0.3297 1.0
H H77 2 0.4739 0.6194 0.2129 1.0
H H78 2 0.4749 0.1065 0.7791 1.0
H H79 2 0.4792 0.5508 0.5663 1.0
H H80 2 0.4885 0.2401 0.6915 1.0
H H81 2 0.4935 0.9022 0.5652 1.0
H H82 2 0.4998 0.5661 0.4426 1.0
C C83 2 0.0044 0.8707 0.5368 0.5
C C84 2 0.0075 0.7973 0.5812 1.0
C C85 2 0.0095 0.5551 0.5766 1.0
C C86 2 0.0123 0.7258 0.0106 1.0
C C87 2 0.0183 0.3285 0.8348 1.0
C C88 2 0.0192 0.3286 0.7705 1.0
C C89 2 0.0196 0.9310 0.2009 1.0
C C90 2 0.0218 0.1144 0.8895 1.0
C C91 2 0.0292 0.7112 0.9529 1.0
C C92 2 0.0357 0.7361 0.5585 1.0
C C93 2 0.0367 0.6288 0.5562 1.0
C C94 2 0.0401 0.5861 0.7768 1.0
C C95 2 0.0510 0.9299 0.1376 1.0
C C96 2 0.0548 0.2257 0.2447 1.0
C C97 2 0.0557 0.3505 0.3401 1.0
C C98 2 0.0724 0.1025 0.2994 1.0
C C99 2 0.0730 0.6161 0.2788 1.0
C C100 2 0.0762 0.6176 0.7121 1.0
C C101 2 0.0772 0.6157 0.1528 1.0
C C102 2 0.0833 0.1499 0.6983 1.0
C C103 2 0.0838 0.8903 0.7176 1.0
C C104 2 0.0883 0.3119 0.0698 1.0
C C105 2 0.0955 0.6704 0.5013 1.0
C C106 2 0.0960 0.0350 0.5534 0.5
C C107 2 0.1020 0.7665 0.7727 1.0
C C108 2 0.1054 0.9675 0.2260 1.0
C C109 2 0.1078 0.1023 0.7616 1.0
C C110 2 0.1194 0.0611 0.5621 0.5
C C111 2 0.1218 0.2832 0.9539 1.0
C C112 2 0.1280 0.1073 0.5133 0.5
C C113 2 0.1343 0.2713 0.8875 1.0
C C114 2 0.1423 0.1606 0.2801 1.0
C C115 2 0.1446 0.1526 0.4454 0.5
C C116 2 0.1552 0.5582 0.8264 1.0
C C117 2 0.1559 0.9687 0.1000 1.0
C C118 2 0.1675 0.5613 0.2651 1.0
C C119 2 0.1696 0.5616 0.2024 1.0
C C120 2 0.1731 0.8245 0.7544 1.0
C C121 2 0.1939 0.1213 0.5168 0.5
C C122 2 0.2017 0.1833 0.6661 1.0
C C123 2 0.2114 0.0050 0.1885 1.0
C C124 2 0.2145 0.8671 0.8649 1.0
C C125 2 0.2224 0.3192 0.0362 1.0
C C126 2 0.2244 0.8849 0.9204 1.0
C C127 2 0.2327 0.6193 0.6986 1.0
C C128 2 0.2345 0.0065 0.1255 1.0
C C129 2 0.2394 0.3050 0.9784 1.0
C C130 2 0.2580 0.0855 0.7907 1.0
C C131 2 0.2685 0.3580 0.6107 1.0
C C132 2 0.3018 0.2702 0.8623 1.0
C C133 2 0.3121 0.5604 0.8135 1.0
C C134 2 0.3128 0.5360 0.0399 1.0
C C135 2 0.3252 0.4663 0.0801 1.0
C C136 2 0.3425 0.8234 0.7755 1.0
C C137 2 0.3468 0.3344 0.8289 1.0
C C138 2 0.3479 0.5912 0.7483 1.0
C C139 2 0.3481 0.8401 0.8389 1.0
C C140 2 0.3481 0.1695 0.6965 1.0
C C141 2 0.3529 0.3171 0.5713 1.0
C C142 2 0.3607 0.4014 0.6312 1.0
C C143 2 0.3674 0.8756 0.9506 1.0
C C144 2 0.3755 0.1186 0.7586 1.0
C C145 2 0.3832 0.8369 0.4441 1.0
C C146 2 0.3941 0.7241 0.1797 1.0
C C147 2 0.4117 0.2090 0.8737 1.0
C C148 2 0.4133 0.8749 0.7177 1.0
C C149 2 0.4187 0.4562 0.5790 1.0
C C150 2 0.4243 0.5729 0.0455 1.0
C C151 2 0.4251 0.8641 0.6578 1.0
C C152 2 0.4366 0.7881 0.1480 1.0
C C153 2 0.4384 0.5292 0.8665 1.0
C C154 2 0.4392 0.2844 0.4924 1.0
C C155 2 0.4502 0.4327 0.1259 1.0
C C156 2 0.4537 0.4593 0.9084 1.0
C C157 2 0.4548 0.9352 0.7215 1.0
C C158 2 0.4667 0.3567 0.1655 1.0
C C159 2 0.4720 0.0305 0.3905 1.0
C C160 2 0.4768 0.2095 0.6672 1.0
C C161 2 0.4837 0.5069 0.6021 1.0
C C162 2 0.4838 0.9106 0.6046 1.0
C C163 2 0.4883 0.0181 0.3327 1.0
C C164 2 0.4927 0.8310 0.8701 1.0
C C165 2 0.4945 0.7695 0.4536 1.0
C C166 2 0.4975 0.1513 0.0745 1.0
C C167 2 0.4979 0.3371 0.8086 1.0
N N168 2 0.0015 0.3277 0.4073 1.0
N N169 2 0.0195 0.1828 0.8575 1.0
N N170 2 0.0938 0.2001 0.9004 1.0
N N171 2 0.0951 0.0911 0.9493 1.0
N N172 2 0.0961 0.7365 0.5017 1.0
N N173 2 0.1405 0.1462 0.9557 1.0
N N174 2 0.3444 0.3379 0.5066 1.0
N N175 2 0.3637 0.3295 0.2097 1.0
N N176 2 0.4125 0.6927 0.8367 1.0
N N177 2 0.4229 0.2613 0.2376 1.0
N N178 2 0.4433 0.7505 0.7900 1.0
N N179 2 0.4494 0.2526 0.5976 1.0
Cl Cl180 2 0.1652 0.6484 0.4352 1.0
Cl Cl181 2 0.4627 0.2898 0.4120 1.0
O O182 2 0.1474 0.4504 0.4147 1.0
O O183 2 0.2384 0.8427 0.4125 1.0
]
|
[0.235,0.248,0.231,0.238,0.302,0.218,0.25,0.23,0.215,0.224,0.31,0.296,0.276,0.278,0.25,0.206,0.229,0.262,0.197,0.243,1.0,0.777,0.724,0.62,0.58,0.498,0.446,0.419,0.387,0.368,0.366,0.352,0.347,0.346,0.339,0.338,0.337,0.326,0.32,0.316]
|
COD
|
2232727
|
C16H13FO4
|
data_[H52C64O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3523]
_cell_length_b [10.1949]
_cell_length_c [15.6465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16O4F]
_chemical_formula_sum '[H52 C64 O16 F4]'
_cell_volume [1306.7712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0049 0.0474 0.7628 1.0
H H1 4 0.0230 0.6607 0.3290 1.0
H H2 4 0.1126 0.0458 0.4747 1.0
H H3 4 0.1864 0.6317 0.1452 1.0
H H4 4 0.2276 0.5725 0.2493 1.0
H H5 4 0.2291 0.1026 0.4347 1.0
H H6 4 0.2549 0.0389 0.0515 1.0
H H7 4 0.2719 0.6190 0.9297 1.0
H H8 4 0.2741 0.6704 0.6182 1.0
H H9 4 0.2882 0.2159 0.7837 1.0
H H10 4 0.3475 0.6776 0.2411 1.0
H H11 4 0.3929 0.6801 0.4267 1.0
H H12 4 0.4037 0.0812 0.2818 1.0
C C13 4 0.0375 0.0938 0.1604 1.0
C C14 4 0.0484 0.5295 0.6999 1.0
C C15 4 0.1084 0.2442 0.5694 1.0
C C16 4 0.1149 0.1206 0.1050 1.0
C C17 4 0.1380 0.6277 0.6849 1.0
C C18 4 0.2027 0.0214 0.0895 1.0
C C19 4 0.2079 0.1028 0.4909 1.0
C C20 4 0.2146 0.6031 0.6291 1.0
C C21 4 0.2333 0.6510 0.2150 1.0
C C22 4 0.3564 0.0504 0.5809 1.0
C C23 4 0.3621 0.6516 0.9874 1.0
C C24 4 0.3761 0.2493 0.3415 1.0
C C25 4 0.4237 0.5792 0.0741 1.0
C C26 4 0.4324 0.7290 0.4854 1.0
C C27 4 0.4384 0.1836 0.9286 1.0
C C28 4 0.4454 0.1298 0.3408 1.0
O O29 4 0.0517 0.1510 0.5914 1.0
O O30 4 0.1435 0.7451 0.7284 1.0
O O31 4 0.1737 0.2338 0.5091 1.0
O O32 4 0.4157 0.1128 0.6564 1.0
F F33 4 0.3671 0.0684 0.9295 1.0
]
|
[0.189,0.29,0.213,0.241,0.273,0.415,0.377,0.26,0.3,0.31,0.74,0.31,0.253,0.248,0.431,0.41,0.475,0.545,0.271,0.143,1.0,0.899,0.879,0.729,0.72,0.483,0.395,0.391,0.384,0.368,0.364,0.352,0.35,0.302,0.299,0.279,0.256,0.247,0.239,0.231]
|
COD
|
2013319
|
C19H19Br2NO3
|
data_[H76.0C76.0Br8N4O12]
loop_
_atom_type_symbol
_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 [11.3800]
_cell_length_b [14.8670]
_cell_length_c [13.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8399]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C19Br2NO3]
_chemical_formula_sum '[H76.0 C76.0 Br8 N4 O12]'
_cell_volume [1985.7572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0007 0.1145 0.0863 1.0
H H1 4 0.0410 0.2231 0.2210 1.0
H H2 4 0.0586 0.0581 0.2955 1.0
H H3 4 0.0845 0.0092 0.4526 1.0
H H4 4 0.1035 0.6584 0.8202 1.0
H H5 4 0.2241 0.6242 0.2828 0.579
H H6 4 0.2397 0.6485 0.2814 0.421
H H7 4 0.2759 0.1418 0.1901 1.0
H H8 4 0.2919 0.1914 0.4677 1.0
H H9 4 0.3003 0.5342 0.3434 0.579
H H10 4 0.3352 0.7499 0.6389 1.0
H H11 4 0.3404 0.5978 0.9483 1.0
H H12 4 0.3429 0.5168 0.3901 0.421
H H13 4 0.3694 0.2482 0.8264 1.0
H H14 4 0.3870 0.6895 0.3259 0.421
H H15 4 0.3875 0.6003 0.4714 0.421
H H16 4 0.4095 0.6536 0.4702 0.579
H H17 4 0.4199 0.6274 0.0763 1.0
H H18 4 0.4255 0.1102 0.7866 1.0
H H19 4 0.4292 0.0541 0.5388 1.0
H H20 4 0.4305 0.7034 0.3792 0.579
H H21 4 0.4783 0.0209 0.6626 1.0
H H22 4 0.4877 0.5598 0.4363 0.421
H H23 4 0.4895 0.1142 0.0648 0.579
C C24 4 0.3348 0.6342 0.3089 0.421
C C25 4 0.3940 0.5721 0.4110 0.421
C C26 4 0.0355 0.7280 0.3518 1.0
C C27 4 0.0584 0.6630 0.4313 1.0
C C28 4 0.1215 0.7005 0.8765 1.0
C C29 4 0.1459 0.0406 0.3523 1.0
C C30 4 0.1724 0.6728 0.5379 1.0
C C31 4 0.2349 0.6900 0.9842 1.0
C C32 4 0.2439 0.5460 0.1353 1.0
C C33 4 0.2595 0.7448 0.5656 1.0
C C34 4 0.2743 0.2169 0.0667 1.0
C C35 4 0.2821 0.5241 0.0458 1.0
C C36 4 0.2977 0.1978 0.1734 1.0
C C37 4 0.3079 0.2018 0.5406 1.0
C C38 4 0.3099 0.5917 0.3147 0.579
C C39 4 0.3305 0.6108 0.0132 1.0
C C40 4 0.3536 0.2369 0.7537 1.0
C C41 4 0.3650 0.1357 0.6220 1.0
C C42 4 0.3874 0.1540 0.7301 1.0
C C43 4 0.4010 0.0455 0.5941 1.0
C C44 4 0.4257 0.6457 0.4084 0.579
Br Br45 4 0.1904 0.1274 0.9489 1.0
Br Br46 4 0.2103 0.5851 0.6515 1.0
N N47 4 0.1572 0.0094 0.4482 1.0
O O48 4 0.1334 0.5360 0.1224 1.0
O O49 4 0.2349 0.0488 0.3305 1.0
O O50 4 0.3493 0.5792 0.2294 1.0
]
|
[0.228,0.306,0.397,0.256,0.286,0.286,0.325,0.269,0.374,0.261,0.311,0.293,0.185,0.219,0.681,0.113,0.265,0.371,0.431,0.302,1.0,0.513,0.466,0.461,0.434,0.378,0.356,0.355,0.351,0.339,0.324,0.289,0.288,0.261,0.258,0.256,0.253,0.252,0.241,0.235]
|
COD
|
2228571
|
C38H26EuN5O11
|
data_[Eu4H104C152N20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [11.1855]
_cell_length_b [26.7682]
_cell_length_c [14.3286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuH26C38N5O11]
_chemical_formula_sum '[Eu4 H104 C152 N20 O44]'
_cell_volume [3401.0508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.4308 0.6380 0.2209 1.0
H H1 4 0.0062 0.5667 0.0499 1.0
H H2 4 0.0096 0.2080 0.6395 1.0
H H3 4 0.0267 0.0940 0.7448 1.0
H H4 4 0.0585 0.1727 0.8220 1.0
H H5 4 0.0624 0.7359 0.1166 1.0
H H6 4 0.0730 0.0541 0.2129 1.0
H H7 4 0.0744 0.6239 0.3486 1.0
H H8 4 0.1009 0.7184 0.3812 1.0
H H9 4 0.1077 0.0038 0.7769 1.0
H H10 4 0.1703 0.5893 0.5623 1.0
H H11 4 0.1767 0.6687 0.6235 1.0
H H12 4 0.2395 0.5225 0.6840 1.0
H H13 4 0.2468 0.1590 0.7123 1.0
H H14 4 0.2521 0.1863 0.0175 1.0
H H15 4 0.2674 0.5570 0.3983 1.0
H H16 4 0.2789 0.6979 0.8871 1.0
H H17 4 0.2807 0.2310 0.4578 1.0
H H18 4 0.3059 0.5167 0.1418 1.0
H H19 4 0.3171 0.0607 0.2734 1.0
H H20 4 0.3254 0.0640 0.7062 1.0
H H21 4 0.3331 0.0842 0.5194 1.0
H H22 4 0.3566 0.5295 0.9590 1.0
H H23 4 0.3946 0.7352 0.7013 1.0
H H24 4 0.4210 0.1600 0.5122 1.0
H H25 4 0.4901 0.5842 0.6015 1.0
H H26 4 0.4905 0.1598 0.7754 1.0
C C27 4 0.0004 0.7191 0.3518 1.0
C C28 4 0.0245 0.1265 0.1776 1.0
C C29 4 0.0402 0.1523 0.4340 1.0
C C30 4 0.0655 0.2372 0.6604 1.0
C C31 4 0.0821 0.1733 0.1799 1.0
C C32 4 0.0983 0.1983 0.4299 1.0
C C33 4 0.1036 0.1001 0.8241 1.0
C C34 4 0.1110 0.0850 0.2129 1.0
C C35 4 0.1141 0.6491 0.0999 1.0
C C36 4 0.1225 0.1467 0.8692 1.0
C C37 4 0.1308 0.1096 0.4674 1.0
C C38 4 0.1844 0.0113 0.8554 1.0
C C39 4 0.1991 0.0614 0.8965 1.0
C C40 4 0.2023 0.5945 0.6386 1.0
C C41 4 0.2059 0.6420 0.6748 1.0
C C42 4 0.2199 0.2341 0.7049 1.0
C C43 4 0.2323 0.1741 0.2187 1.0
C C44 4 0.2396 0.1543 0.9875 1.0
C C45 4 0.2418 0.2007 0.4598 1.0
C C46 4 0.2441 0.5546 0.7110 1.0
C C47 4 0.2537 0.6504 0.7888 1.0
C C48 4 0.2585 0.0894 0.2495 1.0
C C49 4 0.2734 0.1126 0.4969 1.0
C C50 4 0.2787 0.5249 0.4277 1.0
C C51 4 0.2936 0.5619 0.8255 1.0
C C52 4 0.2954 0.1892 0.7244 1.0
C C53 4 0.2975 0.6100 0.8666 1.0
C C54 4 0.2999 0.2215 0.2284 1.0
C C55 4 0.3140 0.0724 0.0153 1.0
C C56 4 0.3250 0.1580 0.4923 1.0
C C57 4 0.3466 0.6178 0.9875 1.0
C C58 4 0.3819 0.5091 0.2204 1.0
C C59 4 0.3929 0.0398 0.7587 1.0
C C60 4 0.3961 0.5151 0.5488 1.0
C C61 4 0.4149 0.0336 0.0938 1.0
C C62 4 0.4389 0.1895 0.7609 1.0
C C63 4 0.4920 0.7353 0.7235 1.0
C C64 4 0.4978 0.5517 0.6276 1.0
N N65 4 0.3191 0.1325 0.2520 1.0
N N66 4 0.3349 0.1193 0.0605 1.0
N N67 4 0.3879 0.6709 0.3983 1.0
N N68 4 0.4430 0.2209 0.2616 1.0
N N69 4 0.4755 0.5454 0.2913 1.0
O O70 4 0.0192 0.2413 0.3973 1.0
O O71 4 0.0800 0.0640 0.4710 1.0
O O72 4 0.1658 0.6072 0.0981 1.0
O O73 4 0.1959 0.6879 0.1337 1.0
O O74 4 0.2549 0.6975 0.8204 1.0
O O75 4 0.3356 0.5211 0.8955 1.0
O O76 4 0.3460 0.6618 0.0211 1.0
O O77 4 0.3464 0.6282 0.3476 1.0
O O78 4 0.3634 0.6828 0.4668 1.0
O O79 4 0.3892 0.5814 0.0579 1.0
O O80 4 0.4536 0.6989 0.3724 1.0
]
|
[0.172,0.184,0.286,0.073,0.209,0.289,0.269,0.225,0.371,0.711,0.239,0.216,0.281,0.535,0.523,0.253,0.458,0.391,0.42,0.393,1.0,0.747,0.666,0.512,0.477,0.474,0.468,0.435,0.426,0.404,0.397,0.387,0.382,0.372,0.37,0.343,0.339,0.338,0.336,0.328]
|
COD
|
2207060
|
C14H14Cl2N4O4
|
data_[H28C28N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2739]
_cell_length_b [9.5018]
_cell_length_c [16.5605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2ClO2]
_chemical_formula_sum '[H28 C28 N8 Cl4 O8]'
_cell_volume [819.2716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0364 0.6350 0.3473 1.0
H H1 4 0.1370 0.6548 0.5548 1.0
H H2 4 0.2021 0.5333 0.3024 1.0
H H3 4 0.2173 0.5242 0.3976 1.0
H H4 4 0.2412 0.5457 0.7828 1.0
H H5 4 0.4484 0.2197 0.7289 1.0
H H6 4 0.4875 0.7151 0.1318 1.0
C C7 4 0.0580 0.0664 0.5787 1.0
C C8 4 0.1061 0.5418 0.3468 1.0
C C9 4 0.1068 0.5625 0.6640 1.0
C C10 4 0.1489 0.0488 0.4380 1.0
C C11 4 0.1880 0.1080 0.5149 1.0
C C12 4 0.1986 0.6480 0.6105 1.0
C C13 4 0.4288 0.6844 0.7294 1.0
N N14 4 0.2568 0.5872 0.7378 1.0
N N15 4 0.3976 0.7229 0.6524 1.0
Cl Cl16 4 0.4171 0.2411 0.5365 1.0
O O17 4 0.0974 0.1156 0.6487 1.0
O O18 4 0.2638 0.0791 0.3795 1.0
]
|
[0.282,0.295,0.262,0.426,0.532,0.302,0.319,0.283,0.282,0.216,0.397,0.319,0.399,0.647,0.464,0.332,0.232,0.263,0.38,0.581,1.0,0.984,0.804,0.792,0.706,0.696,0.695,0.69,0.689,0.644,0.604,0.529,0.51,0.487,0.473,0.46,0.439,0.41,0.404,0.382]
|
COD
|
2224276
|
C15H23NO2S
|
data_[H92C60S4N4O8]
loop_
_atom_type_symbol
_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 [8.5532]
_cell_length_b [11.6877]
_cell_length_c [17.5667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4858]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C15SNO2]
_chemical_formula_sum '[H92 C60 S4 N4 O8]'
_cell_volume [1543.4951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0643 0.1365 0.3336 1.0
H H1 4 0.0717 0.0505 0.9282 1.0
H H2 4 0.1065 0.0584 0.4627 1.0
H H3 4 0.1089 0.1334 0.0559 1.0
H H4 4 0.1265 0.1731 0.5719 1.0
H H5 4 0.1912 0.7331 0.9357 1.0
H H6 4 0.2009 0.6935 0.3149 1.0
H H7 4 0.2197 0.0101 0.2449 1.0
H H8 4 0.2836 0.0071 0.6707 1.0
H H9 4 0.2997 0.6299 0.6742 1.0
H H10 4 0.3145 0.6116 0.2175 1.0
H H11 4 0.3394 0.5894 0.4551 1.0
H H12 4 0.3665 0.6236 0.0982 1.0
H H13 4 0.3741 0.6716 0.9655 1.0
H H14 4 0.3793 0.0342 0.3947 1.0
H H15 4 0.3884 0.7487 0.3456 1.0
H H16 4 0.4034 0.6571 0.5419 1.0
H H17 4 0.4097 0.0533 0.1749 1.0
H H18 4 0.4480 0.0368 0.8182 1.0
H H19 4 0.4624 0.1565 0.3157 1.0
H H20 4 0.4699 0.6599 0.7615 1.0
H H21 4 0.4800 0.1564 0.0050 1.0
H H22 4 0.4811 0.0575 0.5994 1.0
C C23 4 0.0634 0.1989 0.8676 1.0
C C24 4 0.0738 0.1839 0.3782 1.0
C C25 4 0.0775 0.1296 0.9344 1.0
C C26 4 0.0984 0.1373 0.4553 1.0
C C27 4 0.1005 0.1795 0.0109 1.0
C C28 4 0.1108 0.2056 0.5204 1.0
C C29 4 0.2749 0.7411 0.8446 1.0
C C30 4 0.2994 0.5516 0.7796 1.0
C C31 4 0.3051 0.7389 0.9365 1.0
C C32 4 0.3731 0.5492 0.2047 1.0
C C33 4 0.3892 0.5986 0.7289 1.0
C C34 4 0.4005 0.6566 0.4866 1.0
C C35 4 0.4378 0.0014 0.3641 1.0
C C36 4 0.4581 0.5939 0.1530 1.0
C C37 4 0.4919 0.5047 0.7118 1.0
S S38 4 0.0234 0.1377 0.7680 1.0
N N39 4 0.1895 0.6367 0.7952 1.0
O O40 4 0.0818 0.0214 0.7864 1.0
O O41 4 0.0987 0.2128 0.7301 1.0
]
|
[0.276,0.127,0.263,0.256,0.214,0.246,0.407,0.18,0.256,0.231,0.457,0.132,0.211,0.131,0.265,0.204,0.242,0.486,0.24,0.348,1.0,0.515,0.491,0.474,0.426,0.42,0.382,0.368,0.368,0.34,0.306,0.301,0.29,0.267,0.26,0.257,0.253,0.252,0.204,0.198]
|
COD
|
2015187
|
C13H10N4O4
|
data_[H20C26N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9845]
_cell_length_b [5.5962]
_cell_length_c [19.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13(NO)4]
_chemical_formula_sum '[H20 C26 N8 O8]'
_cell_volume [619.6750]
_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 0.1572 0.5665 0.2371 1.0
H H1 4 0.1734 0.6966 0.9813 0.5
H H2 4 0.1832 0.5996 0.4508 0.5
H H3 4 0.2220 0.0087 0.3312 1.0
H H4 4 0.3732 0.6122 0.7100 1.0
H H5 4 0.3926 0.2078 0.9218 0.5
H H6 4 0.4753 0.6201 0.0693 0.5
C C7 4 0.0907 0.6734 0.1989 1.0
C C8 4 0.1116 0.0082 0.9135 1.0
C C9 4 0.1153 0.0182 0.1282 1.0
C C10 4 0.1348 0.1399 0.3416 1.0
C C11 4 0.2180 0.6362 0.6833 1.0
C C12 4 0.2337 0.2041 0.8970 1.0
C C13 4 0.2413 0.6580 0.4713 0.5
N N14 4 0.2584 0.2171 0.1144 1.0
N N15 4 0.4469 0.5995 0.5072 0.5
N N16 4 0.4510 0.2491 0.4389 0.5
O O17 4 0.1887 0.1569 0.5613 1.0
O O18 4 0.4466 0.2497 0.6577 1.0
]
|
[0.542,0.269,0.892,0.242,0.332,0.485,0.206,0.277,0.414,0.611,0.731,0.487,0.456,0.818,0.385,0.456,0.778,0.798,0.378,0.687,1.0,0.638,0.622,0.558,0.555,0.525,0.471,0.464,0.447,0.444,0.426,0.355,0.328,0.309,0.286,0.27,0.269,0.264,0.26,0.257]
|
COD
|
2012694
|
C20H21NO3
|
data_[H84C80N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8370]
_cell_length_b [24.0740]
_cell_length_c [9.5430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C20NO3]
_chemical_formula_sum '[H84 C80 N4 O12]'
_cell_volume [1755.2269]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0055 0.5689 0.9259 1.0
H H1 4 0.0400 0.6515 0.6843 1.0
H H2 4 0.0591 0.5389 0.6408 1.0
H H3 4 0.0609 0.1434 0.4433 1.0
H H4 4 0.0629 0.2418 0.2604 1.0
H H5 4 0.0641 0.7209 0.8510 1.0
H H6 4 0.0673 0.0571 0.1497 1.0
H H7 4 0.1114 0.7059 0.6268 1.0
H H8 4 0.1258 0.6678 0.2707 1.0
H H9 4 0.1328 0.2039 0.7022 1.0
H H10 4 0.2139 0.1415 0.2222 1.0
H H11 4 0.2604 0.5192 0.0098 1.0
H H12 4 0.3160 0.5884 0.7032 1.0
H H13 4 0.3660 0.6486 0.4642 1.0
H H14 4 0.3740 0.6781 0.8845 1.0
H H15 4 0.4019 0.1387 0.3216 1.0
H H16 4 0.4235 0.0436 0.7191 1.0
H H17 4 0.4258 0.1643 0.5694 1.0
H H18 4 0.4491 0.2229 0.2409 1.0
H H19 4 0.4639 0.5917 0.4653 1.0
H H20 4 0.4963 0.6892 0.7779 1.0
C C21 4 0.0099 0.6893 0.6527 1.0
C C22 4 0.0342 0.2208 0.7297 1.0
C C23 4 0.0416 0.6233 0.0899 1.0
C C24 4 0.0811 0.5790 0.0118 1.0
C C25 4 0.1546 0.6380 0.2183 1.0
C C26 4 0.1654 0.5205 0.6702 1.0
C C27 4 0.1709 0.0370 0.1760 1.0
C C28 4 0.2341 0.5495 0.0617 1.0
C C29 4 0.2659 0.1533 0.9701 1.0
C C30 4 0.3076 0.6097 0.2696 1.0
C C31 4 0.3183 0.5498 0.7084 1.0
C C32 4 0.3268 0.0651 0.2200 1.0
C C33 4 0.3318 0.1278 0.2286 1.0
C C34 4 0.3488 0.5649 0.1886 1.0
C C35 4 0.4073 0.1559 0.1100 1.0
C C36 4 0.4288 0.6252 0.4098 1.0
C C37 4 0.4741 0.5230 0.7540 1.0
C C38 4 0.4756 0.2469 0.5636 1.0
C C39 4 0.4827 0.0348 0.2611 1.0
C C40 4 0.4890 0.6895 0.8770 1.0
N N41 4 0.4457 0.2138 0.1532 1.0
O O42 4 0.1349 0.1882 0.9732 1.0
O O43 4 0.2660 0.1216 0.8734 1.0
O O44 4 0.4738 0.2420 0.9360 1.0
]
|
[0.372,0.129,0.558,0.66,0.259,0.591,0.372,0.569,0.184,0.764,0.479,0.973,0.301,0.709,0.879,0.909,0.883,0.529,0.782,0.491,1.0,0.74,0.682,0.575,0.394,0.303,0.294,0.281,0.201,0.164,0.156,0.136,0.094,0.08,0.076,0.065,0.058,0.052,0.051,0.05]
|
COD
|
2237137
|
KO8PV2
|
data_[K8V16P8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7438]
_cell_length_b [13.8890]
_cell_length_c [21.2010]
_cell_angle_alpha [70.8900]
_cell_angle_beta [89.5500]
_cell_angle_gamma [88.6600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KV2PO8]
_chemical_formula_sum '[K8 V16 P8 O64]'
_cell_volume [1319.5230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1908 0.1580 0.8732 1.0
K K1 2 0.1919 0.5306 0.6254 1.0
K K2 2 0.2529 0.0266 0.6303 1.0
K K3 2 0.2566 0.6538 0.8718 1.0
V V4 2 0.2029 0.3199 0.5225 1.0
V V5 2 0.2074 0.8452 0.9761 1.0
V V6 2 0.2974 0.3452 0.9805 1.0
V V7 2 0.3009 0.8275 0.5206 1.0
V V8 2 0.3211 0.3748 0.2565 1.0
V V9 2 0.3219 0.1321 0.2408 1.0
V V10 2 0.3296 0.8716 0.2592 1.0
V V11 2 0.3308 0.6301 0.2434 1.0
P P12 2 0.1811 0.1700 0.3796 1.0
P P13 2 0.1870 0.5521 0.1186 1.0
P P14 2 0.3024 0.0461 0.1189 1.0
P P15 2 0.3088 0.6656 0.3829 1.0
O O16 2 0.0990 0.2480 0.9757 1.0
O O17 2 0.1026 0.7252 0.5260 1.0
O O18 2 0.1178 0.0676 0.0571 1.0
O O19 2 0.1215 0.4443 0.9026 1.0
O O20 2 0.1243 0.6266 0.4448 1.0
O O21 2 0.1257 0.8504 0.5985 1.0
O O22 2 0.1733 0.3798 0.0397 1.0
O O23 2 0.1780 0.9212 0.4611 1.0
O O24 2 0.2168 0.2842 0.3415 1.0
O O25 2 0.2233 0.4826 0.2722 1.0
O O26 2 0.2250 0.2557 0.2248 1.0
O O27 2 0.2252 0.1228 0.1553 1.0
O O28 2 0.2304 0.7530 0.2290 1.0
O O29 2 0.2320 0.9801 0.2738 1.0
O O30 2 0.2327 0.6276 0.1567 1.0
O O31 2 0.2347 0.7791 0.3460 1.0
O O32 2 0.2508 0.1045 0.3353 1.0
O O33 2 0.2538 0.4414 0.1622 1.0
O O34 2 0.2543 0.9361 0.1644 1.0
O O35 2 0.2579 0.6000 0.3381 1.0
O O36 2 0.3283 0.4039 0.4583 1.0
O O37 2 0.3322 0.8657 0.0400 1.0
O O38 2 0.3333 0.3715 0.7571 1.0
O O39 2 0.3346 0.1307 0.7401 1.0
O O40 2 0.3413 0.8697 0.7607 1.0
O O41 2 0.3424 0.6290 0.7422 1.0
O O42 2 0.3697 0.1367 0.4410 1.0
O O43 2 0.3734 0.5792 0.0566 1.0
O O44 2 0.3801 0.3495 0.5967 1.0
O O45 2 0.3868 0.9480 0.9017 1.0
O O46 2 0.3985 0.2119 0.5343 1.0
O O47 2 0.4024 0.7485 0.9647 1.0
]
|
[0.421,0.398,0.302,0.302,0.295,0.351,0.295,0.632,0.29,0.291,0.599,0.684,0.684,0.348,0.712,0.353,0.599,0.348,0.353,0.591,1.0,0.548,0.428,0.397,0.376,0.375,0.361,0.287,0.282,0.279,0.264,0.263,0.256,0.246,0.244,0.242,0.242,0.241,0.232,0.216]
|
COD
|
2215589
|
C18H20Br4N2NiO4
|
data_[Ni2H40C36Br8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.8650]
_cell_length_b [10.4810]
_cell_length_c [20.4728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C18Br4(NO2)2]
_chemical_formula_sum '[Ni2 H40 C36 Br8 N4 O8]'
_cell_volume [1024.0470]
_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 0.0000 0.0000 0.5000 1.0
H H1 4 0.0011 0.1978 0.3489 1.0
H H2 4 0.0931 0.1547 0.9428 1.0
H H3 4 0.0945 0.0547 0.3601 1.0
H H4 4 0.1913 0.1185 0.2185 1.0
H H5 4 0.1956 0.7149 0.5505 1.0
H H6 4 0.2922 0.1623 0.4610 1.0
H H7 4 0.3496 0.0555 0.0366 1.0
H H8 4 0.3597 0.0794 0.5841 1.0
H H9 4 0.3911 0.5363 0.1743 1.0
H H10 4 0.4491 0.6547 0.1315 1.0
C C11 4 0.0058 0.2210 0.9648 1.0
C C12 4 0.0123 0.6225 0.1243 1.0
C C13 4 0.0185 0.7414 0.3525 1.0
C C14 4 0.0640 0.7273 0.9200 1.0
C C15 4 0.0754 0.2010 0.0384 1.0
C C16 4 0.1667 0.1406 0.1737 1.0
C C17 4 0.2610 0.1025 0.0650 1.0
C C18 4 0.3138 0.0745 0.1308 1.0
C C19 4 0.3305 0.5807 0.1325 1.0
Br Br20 4 0.1937 0.6718 0.7928 1.0
Br Br21 4 0.4396 0.0567 0.8317 1.0
N N22 4 0.1052 0.1505 0.4462 1.0
O O23 4 0.2071 0.6262 0.9453 1.0
O O24 4 0.3444 0.0024 0.5774 1.0
]
|
[0.256,0.35,0.524,0.327,0.47,0.674,0.585,0.246,0.679,0.28,0.32,0.534,0.263,0.422,0.347,0.366,0.241,0.568,0.298,0.292,1.0,0.536,0.521,0.505,0.437,0.418,0.411,0.401,0.393,0.376,0.375,0.351,0.346,0.342,0.338,0.335,0.323,0.315,0.312,0.302]
|
COD
|
2203842
|
C15H18FIN4O3
|
data_[H36C30I2N8O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9831]
_cell_length_b [10.2350]
_cell_length_c [11.9310]
_cell_angle_alpha [82.7830]
_cell_angle_beta [79.9610]
_cell_angle_gamma [85.9340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C15IN4O3F]
_chemical_formula_sum '[H36 C30 I2 N8 O6 F2]'
_cell_volume [831.9756]
_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 0.0038 0.1516 0.1213 1.0
H H1 2 0.0062 0.1280 0.7604 1.0
H H2 2 0.0140 0.6167 0.9156 1.0
H H3 2 0.0722 0.7867 0.7609 1.0
H H4 2 0.0910 0.7250 0.0600 1.0
H H5 2 0.1076 0.5131 0.5857 1.0
H H6 2 0.1226 0.7356 0.5330 1.0
H H7 2 0.1599 0.0367 0.4175 1.0
H H8 2 0.1672 0.6687 0.4163 1.0
H H9 2 0.2120 0.6140 0.0560 1.0
H H10 2 0.2218 0.9463 0.9718 1.0
H H11 2 0.2398 0.6123 0.8583 1.0
H H12 2 0.3076 0.5522 0.6178 1.0
H H13 2 0.3096 0.4831 0.5045 1.0
H H14 2 0.3870 0.7810 0.0781 1.0
H H15 2 0.4487 0.9455 0.9178 1.0
H H16 2 0.4663 0.6948 0.2979 1.0
H H17 2 0.4805 0.7163 0.9640 1.0
C C18 2 0.1057 0.7981 0.8363 1.0
C C19 2 0.1354 0.6649 0.9025 1.0
C C20 2 0.1967 0.2134 0.7980 1.0
C C21 2 0.2179 0.6787 0.4870 1.0
C C22 2 0.2265 0.1416 0.6012 1.0
C C23 2 0.2374 0.5451 0.5547 1.0
C C24 2 0.2820 0.0764 0.4041 1.0
C C25 2 0.3066 0.2063 0.6808 1.0
C C26 2 0.3303 0.8943 0.9304 1.0
C C27 2 0.3425 0.1390 0.4899 1.0
C C28 2 0.3639 0.7647 0.0016 1.0
C C29 2 0.4021 0.0743 0.3024 1.0
C C30 2 0.4142 0.8677 0.7204 1.0
C C31 2 0.4758 0.8058 0.5377 1.0
C C32 2 0.4848 0.2614 0.6482 1.0
I I33 2 0.2919 0.4467 0.2274 1.0
N N34 2 0.1901 0.6841 0.0144 1.0
N N35 2 0.2833 0.8713 0.8195 1.0
N N36 2 0.3579 0.8095 0.6379 1.0
N N37 2 0.4069 0.7437 0.4558 1.0
O O38 2 0.0273 0.1565 0.8199 1.0
O O39 2 0.0620 0.0891 0.6278 1.0
O O40 2 0.2518 0.2663 0.8713 1.0
F F41 2 0.3424 0.0104 0.2214 1.0
]
|
[0.302,0.254,0.288,0.625,0.493,0.341,0.313,0.41,0.58,0.566,0.362,0.356,0.312,0.273,0.458,0.3,0.477,0.427,0.511,0.495,1.0,0.809,0.747,0.737,0.735,0.728,0.717,0.689,0.649,0.638,0.593,0.586,0.582,0.58,0.575,0.569,0.527,0.506,0.49,0.465]
|
COD
|
2219243
|
C6H4Cl2O2
|
data_[H16C24Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4411]
_cell_length_b [10.1283]
_cell_length_c [10.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3ClO]
_chemical_formula_sum '[H16 C24 Cl8 O8]'
_cell_volume [695.4493]
_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 0.1422 0.2331 0.8751 1.0
H H1 4 0.2430 0.2292 0.6802 1.0
H H2 4 0.2641 0.7230 0.9104 1.0
H H3 4 0.3381 0.7056 0.1470 1.0
C C4 4 0.2046 0.0937 0.4171 1.0
C C5 4 0.2096 0.5290 0.8616 1.0
C C6 4 0.2485 0.1051 0.5596 1.0
C C7 4 0.2603 0.6409 0.9482 1.0
C C8 4 0.2988 0.5069 0.1452 1.0
C C9 4 0.3045 0.6307 0.0891 1.0
Cl Cl10 4 0.1503 0.5404 0.6825 1.0
Cl Cl11 4 0.3541 0.0071 0.8229 1.0
O O12 4 0.1549 0.2037 0.3319 1.0
O O13 4 0.2440 0.2311 0.6036 1.0
]
|
[0.287,0.331,0.337,0.402,0.402,0.435,0.402,0.435,0.596,0.435,0.596,0.596,0.214,0.214,0.386,0.307,0.307,0.386,0.627,0.386,1.0,0.762,0.715,0.35,0.35,0.349,0.345,0.342,0.336,0.333,0.328,0.316,0.293,0.287,0.257,0.257,0.249,0.249,0.249,0.248]
|
COD
|
2233106
|
C13H18Br2O3
|
data_[H72C52Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [14.0658]
_cell_length_b [9.5990]
_cell_length_c [11.2657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H18C13Br2O3]
_chemical_formula_sum '[H72 C52 Br8 O12]'
_cell_volume [1521.0679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0197 0.2018 0.7638 1.0
H H1 4 0.0396 0.3286 0.8479 1.0
H H2 4 0.0685 0.1627 0.0050 1.0
H H3 4 0.0700 0.9652 0.8176 1.0
H H4 4 0.0715 0.9687 0.2294 1.0
H H5 4 0.1125 0.5503 0.1353 1.0
H H6 4 0.1189 0.9347 0.9398 1.0
H H7 4 0.1223 0.5909 0.0011 1.0
H H8 4 0.1419 0.5466 0.7020 1.0
H H9 4 0.1444 0.7012 0.1000 1.0
H H10 4 0.1463 0.1655 0.9057 1.0
H H11 4 0.1609 0.1368 0.4060 1.0
H H12 4 0.1686 0.3908 0.5295 1.0
H H13 4 0.2083 0.6754 0.7227 1.0
H H14 4 0.2110 0.8550 0.3824 1.0
H H15 4 0.2338 0.3463 0.0849 1.0
H H16 4 0.2377 0.4050 0.9552 1.0
H H17 4 0.2424 0.5260 0.7594 1.0
C C18 4 0.0164 0.2335 0.8455 1.0
C C19 4 0.0251 0.0714 0.4494 1.0
C C20 4 0.0669 0.9841 0.9021 1.0
C C21 4 0.0806 0.1419 0.9221 1.0
C C22 4 0.0852 0.7689 0.3856 1.0
C C23 4 0.1036 0.1110 0.3617 1.0
C C24 4 0.1124 0.6574 0.4735 1.0
C C25 4 0.1267 0.9892 0.2796 1.0
C C26 4 0.1482 0.6043 0.0791 1.0
C C27 4 0.1490 0.8654 0.3551 1.0
C C28 4 0.2066 0.5784 0.7022 1.0
C C29 4 0.2353 0.4116 0.5332 1.0
C C30 4 0.2491 0.5582 0.5807 1.0
Br Br31 4 0.0582 0.2725 0.2740 1.0
Br Br32 4 0.2365 0.0322 0.1795 1.0
O O33 4 0.0410 0.0825 0.5552 1.0
O O34 4 0.0543 0.5814 0.5183 1.0
O O35 4 0.2051 0.6573 0.4957 1.0
]
|
[0.27,0.381,0.305,0.305,0.381,0.249,0.224,0.263,0.64,0.217,0.35,0.217,0.264,0.295,0.534,0.441,0.441,0.333,0.47,0.47,1.0,0.941,0.88,0.87,0.861,0.856,0.748,0.735,0.723,0.627,0.56,0.558,0.548,0.541,0.512,0.5,0.496,0.492,0.454,0.45]
|
COD
|
2219130
|
C13H16N2O2S
|
data_[H32C26S2N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5111]
_cell_length_b [9.7585]
_cell_length_c [10.5036]
_cell_angle_alpha [65.2830]
_cell_angle_beta [76.2450]
_cell_angle_gamma [68.5890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C13S(NO)2]
_chemical_formula_sum '[H32 C26 S2 N4 O4]'
_cell_volume [647.7776]
_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 0.0155 0.1241 0.3005 1.0
H H1 2 0.0270 0.8463 0.5549 1.0
H H2 2 0.0587 0.0302 0.8482 1.0
H H3 2 0.0909 0.2712 0.6285 1.0
H H4 2 0.1225 0.5967 0.1039 1.0
H H5 2 0.1898 0.0864 0.3848 1.0
H H6 2 0.2003 0.0630 0.9169 1.0
H H7 2 0.2230 0.5166 0.5163 1.0
H H8 2 0.2281 0.2925 0.7096 1.0
H H9 2 0.2504 0.8936 0.9066 1.0
H H10 2 0.2773 0.1445 0.1264 1.0
H H11 2 0.2907 0.0134 0.6556 1.0
H H12 2 0.2936 0.6641 0.8829 1.0
H H13 2 0.4416 0.0343 0.7261 1.0
H H14 2 0.4522 0.2100 0.9051 1.0
H H15 2 0.4780 0.5982 0.7050 1.0
C C16 2 0.0616 0.1575 0.3593 1.0
C C17 2 0.0713 0.3232 0.2792 1.0
C C18 2 0.1834 0.3625 0.1386 1.0
C C19 2 0.1892 0.5182 0.0641 1.0
C C20 2 0.1934 0.0078 0.8596 1.0
C C21 2 0.2264 0.2432 0.6447 1.0
C C22 2 0.2816 0.2502 0.0770 1.0
C C23 2 0.2915 0.5579 0.9329 1.0
C C24 2 0.3035 0.0647 0.7154 1.0
C C25 2 0.3367 0.3120 0.5066 1.0
C C26 2 0.3750 0.5750 0.3395 1.0
C C27 2 0.3860 0.2885 0.9452 1.0
C C28 2 0.3923 0.4437 0.8726 1.0
S S29 2 0.2922 0.7679 0.3082 1.0
N N30 2 0.3020 0.4738 0.4631 1.0
N N31 2 0.4924 0.5004 0.7398 1.0
O O32 2 0.0115 0.5738 0.6710 1.0
O O33 2 0.4446 0.2335 0.4376 1.0
]
|
[0.612,0.452,0.473,0.532,0.302,0.525,0.336,0.246,0.475,0.876,0.211,0.237,0.295,0.437,0.218,0.209,0.315,0.85,0.976,0.22,1.0,0.554,0.519,0.473,0.466,0.436,0.339,0.336,0.335,0.318,0.315,0.303,0.298,0.297,0.279,0.273,0.269,0.256,0.252,0.249]
|
COD
|
2230078
|
C19H17BrN2O3
|
data_[H34.0C38Br2N4O6]
loop_
_atom_type_symbol
_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 [5.9910]
_cell_length_b [8.9580]
_cell_length_c [17.5310]
_cell_angle_alpha [99.5020]
_cell_angle_beta [95.2410]
_cell_angle_gamma [105.4990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C19BrN2O3]
_chemical_formula_sum '[H34.0 C38 Br2 N4 O6]'
_cell_volume [885.0613]
_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 0.0316 0.8235 0.7148 0.304
H H1 2 0.0584 0.1494 0.0220 1.0
H H2 2 0.0661 0.4828 0.3257 0.304
H H3 2 0.0864 0.4337 0.8213 1.0
H H4 2 0.1418 0.5356 0.6703 0.696
H H5 2 0.1680 0.9174 0.2418 1.0
H H6 2 0.1718 0.3001 0.2959 0.696
H H7 2 0.1766 0.7109 0.7370 0.304
H H8 2 0.1850 0.6903 0.7333 0.696
H H9 2 0.1970 0.0163 0.4741 1.0
H H10 2 0.2053 0.2075 0.8720 1.0
H H11 2 0.2594 0.4324 0.4969 1.0
H H12 2 0.2664 0.6013 0.2686 1.0
H H13 2 0.2879 0.2642 0.1408 1.0
H H14 2 0.3113 0.0645 0.8656 1.0
H H15 2 0.3172 0.5472 0.9402 1.0
H H16 2 0.4172 0.4836 0.2532 1.0
H H17 2 0.4184 0.2075 0.8264 1.0
H H18 2 0.4380 0.8087 0.5157 1.0
H H19 2 0.4630 0.9068 0.7480 1.0
C C20 2 0.0265 0.2329 0.0538 1.0
C C21 2 0.0574 0.5191 0.8525 1.0
C C22 2 0.0640 0.7240 0.6970 0.304
C C23 2 0.0991 0.6330 0.6827 0.696
C C24 2 0.1228 0.4253 0.1732 1.0
C C25 2 0.1509 0.9491 0.3570 1.0
C C26 2 0.1519 0.4051 0.3128 1.0
C C27 2 0.1571 0.7137 0.9705 1.0
C C28 2 0.1646 0.3022 0.1252 1.0
C C29 2 0.1692 0.7302 0.6225 1.0
C C30 2 0.1967 0.5872 0.9239 1.0
C C31 2 0.2488 0.9721 0.2906 1.0
C C32 2 0.2585 0.4905 0.2539 1.0
C C33 2 0.2661 0.0313 0.4295 1.0
C C34 2 0.2910 0.4559 0.3928 1.0
C C35 2 0.3072 0.7965 0.0460 1.0
C C36 2 0.3469 0.1770 0.8704 1.0
C C37 2 0.4092 0.8399 0.6304 1.0
C C38 2 0.4696 0.0776 0.2968 1.0
C C39 2 0.4841 0.1357 0.4353 1.0
Br Br40 2 0.1508 0.1952 0.6498 1.0
N N41 2 0.0421 0.7011 0.5566 1.0
N N42 2 0.1821 0.4010 0.4505 1.0
O O43 2 0.2678 0.8985 0.0912 1.0
O O44 2 0.4928 0.7451 0.0580 1.0
O O45 2 0.4961 0.5375 0.4056 1.0
]
|
[0.259,0.264,0.282,0.239,0.334,0.249,0.413,0.229,0.172,0.23,0.262,0.473,0.333,0.53,0.359,0.468,0.338,0.467,0.488,0.512,1.0,0.83,0.764,0.714,0.547,0.484,0.467,0.462,0.46,0.444,0.414,0.381,0.311,0.304,0.299,0.297,0.277,0.253,0.25,0.241]
|
COD
|
2243180
|
C36H40N4Ni3O16
|
data_[Ni6H80.0C72.0N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0309]
_cell_length_b [9.6335]
_cell_length_c [17.8475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni3H40C36(NO4)4]
_chemical_formula_sum '[Ni6 H80.0 C72.0 N8 O32]'
_cell_volume [2116.0723]
_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 4 0.2737 0.0728 0.0995 1.0
Ni Ni1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.0081 0.6252 0.7263 1.0
H H3 4 0.0158 0.7383 0.8424 1.0
H H4 4 0.0188 0.6845 0.0892 1.0
H H5 4 0.1290 0.0079 0.6423 1.0
H H6 4 0.1712 0.2196 0.2916 0.285
H H7 4 0.2006 0.2263 0.7766 0.213
H H8 4 0.2023 0.1463 0.9274 0.285
H H9 4 0.2086 0.1285 0.7877 0.285
H H10 4 0.2109 0.1076 0.9185 0.213
H H11 4 0.2109 0.2142 0.3381 0.502
H H12 4 0.2230 0.0670 0.7945 0.213
H H13 4 0.2715 0.2452 0.2770 0.285
H H14 4 0.2853 0.6396 0.1529 1.0
H H15 4 0.3016 0.1225 0.4092 0.502
H H16 4 0.3035 0.1592 0.7784 0.213
H H17 4 0.3063 0.1559 0.3251 0.502
H H18 4 0.3168 0.0413 0.5804 1.0
H H19 4 0.3298 0.6600 0.8274 1.0
H H20 4 0.3368 0.7213 0.4420 1.0
H H21 4 0.3655 0.0591 0.8247 0.502
H H22 4 0.3701 0.6481 0.2503 1.0
H H23 4 0.3726 0.5770 0.0551 1.0
H H24 4 0.3779 0.7487 0.6856 1.0
H H25 4 0.3961 0.0561 0.9985 0.502
H H26 4 0.4066 0.1255 0.4648 0.285
H H27 4 0.4086 0.1573 0.3794 0.285
H H28 4 0.4327 0.1966 0.8424 0.502
H H29 4 0.4351 0.0618 0.5943 1.0
H H30 4 0.4358 0.5300 0.7715 1.0
H H31 4 0.4399 0.2033 0.4003 0.213
H H32 4 0.4644 0.2320 0.9883 0.213
H H33 4 0.4652 0.2409 0.9572 0.285
H H34 4 0.4671 0.1383 0.9176 0.213
H H35 4 0.4736 0.0779 0.9108 0.502
C C36 4 0.0109 0.6105 0.0532 1.0
C C37 4 0.0669 0.1155 0.5318 1.0
C C38 4 0.0748 0.6555 0.7698 1.0
C C39 4 0.0771 0.0046 0.5849 1.0
C C40 4 0.0793 0.7236 0.8394 1.0
C C41 4 0.1421 0.2365 0.5656 1.0
C C42 4 0.1600 0.5613 0.6852 1.0
C C43 4 0.1682 0.6317 0.7639 1.0
C C44 4 0.1769 0.7299 0.4046 1.0
C C45 4 0.1782 0.6487 0.4772 1.0
C C46 4 0.2328 0.2218 0.8056 0.285
C C47 4 0.2561 0.1570 0.8032 0.213
C C48 4 0.2660 0.6769 0.8297 1.0
C C49 4 0.2704 0.7469 0.8989 1.0
C C50 4 0.2724 0.1819 0.9509 0.285
C C51 4 0.2759 0.1566 0.9441 0.213
C C52 4 0.2869 0.1915 0.3662 0.502
C C53 4 0.3565 0.1375 0.9771 0.502
C C54 4 0.3598 0.6583 0.1934 1.0
C C55 4 0.3845 0.5042 0.0954 1.0
C C56 4 0.4046 0.1978 0.4270 0.285
C C57 4 0.4105 0.1245 0.8678 0.502
C C58 4 0.4319 0.2156 0.9280 0.213
C C59 4 0.4770 0.0309 0.2583 1.0
N N60 4 0.3034 0.2241 0.8961 0.285
N N61 4 0.3187 0.1853 0.8947 0.213
N N62 4 0.3504 0.1840 0.9059 0.502
N N63 4 0.4283 0.5630 0.1806 1.0
O O64 4 0.0668 0.5437 0.6259 1.0
O O65 4 0.0911 0.6412 0.4786 1.0
O O66 4 0.1181 0.1500 0.0226 1.0
O O67 4 0.2309 0.2261 0.6319 1.0
O O68 4 0.2476 0.5282 0.6871 1.0
O O69 4 0.2676 0.5943 0.5301 1.0
O O70 4 0.3091 0.1850 0.0162 0.213
O O71 4 0.3188 0.1849 0.0174 0.502
O O72 4 0.3216 0.1830 0.0257 0.285
O O73 4 0.4358 0.0725 0.1844 1.0
]
|
[0.12,0.207,0.241,0.112,0.326,0.463,0.387,0.125,0.18,0.126,0.247,0.523,0.573,0.523,0.677,0.247,0.315,0.273,0.442,0.305,1.0,0.944,0.69,0.488,0.347,0.345,0.327,0.314,0.306,0.295,0.279,0.271,0.265,0.261,0.259,0.257,0.246,0.239,0.236,0.235]
|
COD
|
2211069
|
C32H48O5
|
data_[H192C128O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3696]
_cell_length_b [18.6464]
_cell_length_c [20.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H48C32O5]
_chemical_formula_sum '[H192 C128 O20]'
_cell_volume [2867.9925]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0102 0.7206 0.7597 1.0
H H1 4 0.0103 0.3506 0.5687 1.0
H H2 4 0.0182 0.8738 0.3955 1.0
H H3 4 0.0240 0.3041 0.4283 1.0
H H4 4 0.0281 0.8428 0.4942 1.0
H H5 4 0.0318 0.7703 0.1768 1.0
H H6 4 0.0374 0.4566 0.6845 1.0
H H7 4 0.0391 0.4268 0.4733 1.0
H H8 4 0.0429 0.7089 0.8332 1.0
H H9 4 0.0431 0.4639 0.0089 1.0
H H10 4 0.0484 0.4442 0.6104 1.0
H H11 4 0.0509 0.4458 0.1348 1.0
H H12 4 0.0568 0.3260 0.6833 1.0
H H13 4 0.0613 0.8737 0.5630 1.0
H H14 4 0.0658 0.7726 0.9234 1.0
H H15 4 0.0732 0.5773 0.0501 1.0
H H16 4 0.0755 0.0313 0.9609 1.0
H H17 4 0.0784 0.0714 0.2885 1.0
H H18 4 0.0879 0.3798 0.2476 1.0
H H19 4 0.0884 0.1948 0.8691 1.0
H H20 4 0.0885 0.4926 0.4299 1.0
H H21 4 0.0902 0.5662 0.6314 1.0
H H22 4 0.0939 0.5477 0.1200 1.0
H H23 4 0.0948 0.0696 0.8314 1.0
H H24 4 0.0995 0.8398 0.7674 1.0
H H25 4 0.1068 0.2473 0.9275 1.0
H H26 4 0.1266 0.9096 0.3393 1.0
H H27 4 0.1282 0.6929 0.5061 1.0
H H28 4 0.1324 0.6767 0.1182 1.0
H H29 4 0.1335 0.9606 0.1534 1.0
H H30 4 0.1382 0.8833 0.1828 1.0
H H31 4 0.1432 0.3543 0.8205 1.0
H H32 4 0.1433 0.9847 0.5221 1.0
H H33 4 0.1441 0.6093 0.5002 1.0
H H34 4 0.1595 0.5901 0.8462 1.0
H H35 4 0.1623 0.6241 0.3440 1.0
H H36 4 0.1780 0.6468 0.5664 1.0
H H37 4 0.1798 0.8306 0.9599 1.0
H H38 4 0.1946 0.0012 0.2842 1.0
H H39 4 0.2007 0.8958 0.1119 1.0
H H40 4 0.2013 0.6165 0.7385 1.0
H H41 4 0.2139 0.6164 0.2715 1.0
H H42 4 0.2242 0.2217 0.1455 1.0
H H43 4 0.2245 0.7968 0.4041 1.0
H H44 4 0.2273 0.0661 0.4497 1.0
H H45 4 0.2309 0.9271 0.7552 1.0
H H46 4 0.2310 0.3137 0.4138 1.0
H H47 4 0.2399 0.4384 0.4508 1.0
C C48 4 0.0193 0.5775 0.0925 1.0
C C49 4 0.0213 0.6531 0.1179 1.0
C C50 4 0.0237 0.9658 0.8558 1.0
C C51 4 0.0319 0.0469 0.8668 1.0
C C52 4 0.0548 0.9186 0.3768 1.0
C C53 4 0.0689 0.8151 0.8069 1.0
C C54 4 0.0773 0.3977 0.3786 1.0
C C55 4 0.0847 0.9516 0.4928 1.0
C C56 4 0.0862 0.7343 0.7956 1.0
C C57 4 0.0936 0.2667 0.3386 1.0
C C58 4 0.0945 0.1406 0.9561 1.0
C C59 4 0.0974 0.8225 0.9250 1.0
C C60 4 0.1044 0.8747 0.5191 1.0
C C61 4 0.1079 0.6481 0.5276 1.0
C C62 4 0.1104 0.3183 0.3956 1.0
C C63 4 0.1147 0.4431 0.4388 1.0
C C64 4 0.1168 0.9105 0.1445 1.0
C C65 4 0.1210 0.1889 0.3600 1.0
C C66 4 0.1309 0.0634 0.9294 1.0
C C67 4 0.1442 0.2536 0.2204 1.0
C C68 4 0.1462 0.2024 0.9098 1.0
C C69 4 0.1675 0.9612 0.4256 1.0
C C70 4 0.1718 0.0445 0.4116 1.0
C C71 4 0.1769 0.4619 0.8266 1.0
C C72 4 0.1893 0.8447 0.8611 1.0
C C73 4 0.1993 0.0523 0.2894 1.0
C C74 4 0.2033 0.3700 0.2682 1.0
C C75 4 0.2049 0.1522 0.0173 1.0
C C76 4 0.2109 0.9294 0.8544 1.0
C C77 4 0.2171 0.2882 0.2818 1.0
C C78 4 0.2191 0.4160 0.3278 1.0
C C79 4 0.2417 0.3872 0.8146 1.0
O O80 4 0.0130 0.7436 0.2897 1.0
O O81 4 0.0353 0.4774 0.8508 1.0
O O82 4 0.1415 0.1852 0.0621 1.0
O O83 4 0.1961 0.4902 0.3083 1.0
O O84 4 0.2294 0.7593 0.6769 1.0
]
|
[0.163,0.151,0.151,0.189,0.495,0.232,0.196,0.172,0.445,0.432,0.213,0.472,0.228,0.505,0.354,0.333,0.195,0.439,0.32,0.213,1.0,0.475,0.423,0.404,0.346,0.344,0.299,0.256,0.193,0.183,0.182,0.167,0.164,0.161,0.161,0.158,0.157,0.154,0.148,0.137]
|
COD
|
2229341
|
C13H12N4O9
|
data_[H48C52N16O36]
loop_
_atom_type_symbol
_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 [10.6957]
_cell_length_b [17.8368]
_cell_length_c [8.0527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13N4O9]
_chemical_formula_sum '[H48 C52 N16 O36]'
_cell_volume [1535.3430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0033 0.5715 0.5844 1.0
H H1 4 0.0832 0.5483 0.1021 1.0
H H2 4 0.1058 0.6096 0.2394 1.0
H H3 4 0.1493 0.1800 0.6556 1.0
H H4 4 0.1557 0.1363 0.0585 1.0
H H5 4 0.1687 0.6364 0.7049 1.0
H H6 4 0.1758 0.7345 0.1947 1.0
H H7 4 0.1798 0.6129 0.0749 1.0
H H8 4 0.2264 0.2470 0.6689 1.0
H H9 4 0.2336 0.1987 0.5240 1.0
H H10 4 0.3360 0.6217 0.4067 1.0
H H11 4 0.4903 0.5901 0.7716 1.0
C C12 4 0.0059 0.6236 0.5771 1.0
C C13 4 0.0139 0.7208 0.0613 1.0
C C14 4 0.0839 0.2393 0.0152 1.0
C C15 4 0.0892 0.1621 0.0076 1.0
C C16 4 0.1013 0.6003 0.1219 1.0
C C17 4 0.1043 0.6626 0.6502 1.0
C C18 4 0.1091 0.7399 0.6439 1.0
C C19 4 0.3811 0.0640 0.3025 1.0
C C20 4 0.3939 0.1424 0.2735 1.0
C C21 4 0.4080 0.6072 0.3536 1.0
C C22 4 0.4276 0.5320 0.3202 1.0
C C23 4 0.4637 0.0085 0.2604 1.0
C C24 4 0.4932 0.6606 0.3095 1.0
N N25 4 0.1830 0.2174 0.5991 1.0
N N26 4 0.2669 0.0414 0.3842 1.0
N N27 4 0.3352 0.0212 0.8714 1.0
N N28 4 0.4646 0.7379 0.3518 1.0
O O29 4 0.0043 0.6453 0.0466 1.0
O O30 4 0.1824 0.0142 0.3001 1.0
O O31 4 0.2375 0.5018 0.4261 1.0
O O32 4 0.2617 0.0532 0.5330 1.0
O O33 4 0.3096 0.1876 0.3164 1.0
O O34 4 0.3597 0.0889 0.8592 1.0
O O35 4 0.3673 0.7486 0.9181 1.0
O O36 4 0.4346 0.5618 0.8004 1.0
O O37 4 0.4608 0.2132 0.6770 1.0
]
|
[0.165,0.269,0.269,0.187,0.245,0.313,0.191,0.372,0.165,0.228,0.396,0.592,0.299,0.691,0.343,0.323,0.288,0.251,0.388,0.583,1.0,0.759,0.396,0.212,0.203,0.19,0.179,0.172,0.135,0.134,0.129,0.128,0.128,0.124,0.117,0.115,0.114,0.107,0.103,0.1]
|
COD
|
2229542
|
C22H24N2O9
|
data_[H48C44N4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7857]
_cell_length_b [11.7907]
_cell_length_c [12.3188]
_cell_angle_alpha [62.4960]
_cell_angle_beta [85.9160]
_cell_angle_gamma [82.6040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C22N2O9]
_chemical_formula_sum '[H48 C44 N4 O18]'
_cell_volume [1122.3550]
_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 0.0214 0.5080 0.8819 1.0
H H1 2 0.0542 0.3761 0.4339 1.0
H H2 2 0.0605 0.7260 0.6533 1.0
H H3 2 0.0680 0.4933 0.3102 1.0
H H4 2 0.0732 0.2073 0.0108 1.0
H H5 2 0.0894 0.9274 0.8439 1.0
H H6 2 0.0943 0.6301 0.8650 1.0
H H7 2 0.0988 0.3119 0.2819 1.0
H H8 2 0.1365 0.4628 0.5827 1.0
H H9 2 0.1674 0.3624 0.7951 1.0
H H10 2 0.1678 0.0594 0.4531 1.0
H H11 2 0.2094 0.5833 0.5704 1.0
H H12 2 0.2380 0.2070 0.6214 1.0
H H13 2 0.2628 0.9530 0.6492 1.0
H H14 2 0.2669 0.9983 0.3066 1.0
H H15 2 0.3022 0.5846 0.7570 1.0
H H16 2 0.3045 0.1232 0.9643 1.0
H H17 2 0.3275 0.3977 0.7307 1.0
H H18 2 0.3360 0.3090 0.1560 1.0
H H19 2 0.3740 0.5830 0.3154 1.0
H H20 2 0.3752 0.9037 0.0590 1.0
H H21 2 0.4563 0.8285 0.3575 1.0
H H22 2 0.4610 0.6370 0.0071 1.0
H H23 2 0.4750 0.5356 0.1562 1.0
C C24 2 0.0034 0.6541 0.7051 1.0
C C25 2 0.0044 0.0385 0.1377 1.0
C C26 2 0.0448 0.1806 0.6968 1.0
C C27 2 0.0475 0.9066 0.1979 1.0
C C28 2 0.0833 0.5752 0.8275 1.0
C C29 2 0.1015 0.1190 0.0504 1.0
C C30 2 0.1476 0.5152 0.6230 1.0
C C31 2 0.1868 0.8546 0.1683 1.0
C C32 2 0.2263 0.4333 0.7443 1.0
C C33 2 0.2270 0.7118 0.2214 1.0
C C34 2 0.2394 0.0686 0.0223 1.0
C C35 2 0.2411 0.5148 0.8098 1.0
C C36 2 0.2454 0.9917 0.4733 1.0
C C37 2 0.2824 0.9370 0.0797 1.0
C C38 2 0.3023 0.9276 0.5908 1.0
C C39 2 0.3040 0.9547 0.3860 1.0
C C40 2 0.3262 0.4347 0.9284 1.0
C C41 2 0.4108 0.3307 0.4354 1.0
C C42 2 0.4173 0.8260 0.6227 1.0
C C43 2 0.4177 0.8530 0.4166 1.0
C C44 2 0.4755 0.7867 0.5347 1.0
C C45 2 0.4772 0.7666 0.7500 1.0
N N46 2 0.0068 0.4277 0.3565 1.0
N N47 2 0.4788 0.4199 0.9198 1.0
O O48 2 0.0150 0.7200 0.3842 1.0
O O49 2 0.1540 0.6461 0.1961 1.0
O O50 2 0.1920 0.1416 0.6982 1.0
O O51 2 0.2558 0.3837 0.0274 1.0
O O52 2 0.2918 0.3205 0.5007 1.0
O O53 2 0.3488 0.6674 0.2898 1.0
O O54 2 0.3748 0.2711 0.2407 1.0
O O55 2 0.3940 0.7576 0.8368 1.0
O O56 2 0.4454 0.4345 0.3488 1.0
]
|
[0.264,0.28,0.157,0.269,0.358,0.436,0.397,0.189,0.289,0.393,0.262,0.262,0.265,0.435,0.21,0.258,0.28,0.455,0.235,0.352,1.0,0.989,0.907,0.741,0.701,0.677,0.604,0.585,0.555,0.544,0.527,0.472,0.461,0.453,0.423,0.388,0.384,0.379,0.376,0.364]
|
COD
|
2225214
|
C26H25AgNO3P
|
data_[Ag4P4H100C104N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.8026]
_cell_length_b [13.2430]
_cell_length_c [12.5483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgPH25C26NO3]
_chemical_formula_sum '[Ag4 P4 H100 C104 N4 O12]'
_cell_volume [2448.4154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3853 0.5564 0.4358 1.0
P P1 4 0.2671 0.5059 0.4978 1.0
H H2 4 0.0422 0.2371 0.1832 1.0
H H3 4 0.0495 0.5821 0.1472 0.596
H H4 4 0.0508 0.5871 0.0230 0.596
H H5 4 0.0568 0.0678 0.1616 1.0
H H6 4 0.0604 0.6186 0.1602 0.404
H H7 4 0.0704 0.0324 0.9146 1.0
H H8 4 0.0747 0.6544 0.0488 0.404
H H9 4 0.0802 0.0122 0.5949 0.596
H H10 4 0.0985 0.6904 0.8757 1.0
H H11 4 0.1161 0.0134 0.5911 0.404
H H12 4 0.1449 0.6848 0.1690 0.404
H H13 4 0.1472 0.1817 0.5485 1.0
H H14 4 0.1786 0.1035 0.4045 1.0
H H15 4 0.1803 0.6707 0.1506 0.596
H H16 4 0.1830 0.1506 0.0893 1.0
H H17 4 0.1913 0.5221 0.2061 0.404
H H18 4 0.1960 0.6018 0.6606 1.0
H H19 4 0.2102 0.5700 0.2215 0.596
H H20 4 0.2264 0.7096 0.4452 1.0
H H21 4 0.2422 0.1935 0.2964 1.0
H H22 4 0.2462 0.6095 0.8587 1.0
H H23 4 0.2620 0.5270 0.1050 1.0
H H24 4 0.2768 0.1374 0.8328 1.0
H H25 4 0.3606 0.6723 0.2053 1.0
H H26 4 0.3738 0.5245 0.9680 1.0
H H27 4 0.3896 0.1590 0.5641 1.0
H H28 4 0.4077 0.0752 0.1863 1.0
H H29 4 0.4240 0.7083 0.6265 1.0
H H30 4 0.4543 0.0688 0.3835 1.0
H H31 4 0.4584 0.2208 0.9933 1.0
C C32 4 0.0006 0.5967 0.3607 1.0
C C33 4 0.0093 0.6973 0.3484 1.0
C C34 4 0.0770 0.5366 0.4062 1.0
C C35 4 0.0807 0.5602 0.0984 0.596
C C36 4 0.0927 0.7402 0.3819 1.0
C C37 4 0.1048 0.6326 0.1264 0.404
C C38 4 0.1567 0.5416 0.1279 0.404
C C39 4 0.1624 0.5781 0.4393 1.0
C C40 4 0.1693 0.6802 0.4252 1.0
C C41 4 0.1740 0.2180 0.5056 1.0
C C42 4 0.1784 0.5976 0.1459 0.596
C C43 4 0.1921 0.1716 0.4196 1.0
C C44 4 0.1952 0.1813 0.0298 1.0
C C45 4 0.2302 0.2253 0.3555 1.0
C C46 4 0.2342 0.1258 0.9660 1.0
C C47 4 0.2484 0.5677 0.7046 1.0
C C48 4 0.2513 0.1734 0.8774 1.0
C C49 4 0.2784 0.5719 0.8236 1.0
C C50 4 0.2969 0.5127 0.6525 1.0
C C51 4 0.3546 0.5213 0.8887 1.0
C C52 4 0.3744 0.0381 0.2204 1.0
C C53 4 0.4027 0.0339 0.3386 1.0
C C54 4 0.4113 0.7072 0.2527 1.0
C C55 4 0.4326 0.0860 0.7758 1.0
C C56 4 0.4410 0.1919 0.6129 1.0
C C57 4 0.4492 0.7210 0.7046 1.0
C C58 4 0.4757 0.1678 0.7281 1.0
C C59 4 0.4827 0.2354 0.0710 1.0
N N60 4 0.4439 0.6849 0.3642 1.0
O O61 4 0.2177 0.5626 0.0671 1.0
O O62 4 0.3661 0.0414 0.7092 1.0
O O63 4 0.4677 0.0701 0.8817 1.0
]
|
[0.329,0.1,0.427,0.251,0.294,0.148,0.202,0.295,0.25,0.39,0.447,0.25,0.367,0.361,0.4,0.239,0.438,0.45,0.228,0.182,1.0,0.666,0.502,0.498,0.491,0.483,0.468,0.442,0.408,0.407,0.396,0.385,0.382,0.375,0.355,0.337,0.332,0.328,0.327,0.316]
|
COD
|
1543888
|
C20H16N4O2S
|
data_[H32C40S2N8O4]
loop_
_atom_type_symbol
_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 [9.3289]
_cell_length_b [9.9031]
_cell_length_c [9.8984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C20S(N2O)2]
_chemical_formula_sum '[H32 C40 S2 N8 O4]'
_cell_volume [907.2111]
_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 0.0789 0.7184 0.3243 1.0
H H1 2 0.1113 0.4870 0.3395 1.0
H H2 2 0.1163 0.8489 0.5158 1.0
H H3 2 0.1365 0.0757 0.3875 1.0
H H4 2 0.1432 0.6485 0.8979 1.0
H H5 2 0.1871 0.3902 0.5459 1.0
H H6 2 0.2133 0.5198 0.7417 1.0
H H7 2 0.2587 0.8901 0.1744 1.0
H H8 2 0.2602 0.2304 0.7570 1.0
H H9 2 0.2947 0.0985 0.9578 1.0
H H10 2 0.3449 0.0342 0.5332 1.0
H H11 2 0.3509 0.4822 0.2145 1.0
H H12 2 0.3993 0.3788 0.1125 1.0
H H13 2 0.4492 0.6608 0.4933 1.0
H H14 2 0.4602 0.8260 0.6564 1.0
H H15 2 0.4781 0.3572 0.7180 1.0
C C16 2 0.0232 0.8999 0.0193 1.0
C C17 2 0.1068 0.6783 0.4085 1.0
C C18 2 0.1269 0.5402 0.4173 1.0
C C19 2 0.1276 0.7558 0.5228 1.0
C C20 2 0.1553 0.8205 0.0070 1.0
C C21 2 0.1650 0.6983 0.6482 1.0
C C22 2 0.1695 0.4826 0.5404 1.0
C C23 2 0.1783 0.7889 0.7692 1.0
C C24 2 0.1870 0.5601 0.6574 1.0
C C25 2 0.2185 0.1270 0.3791 1.0
C C26 2 0.2719 0.8345 0.1013 1.0
C C27 2 0.3214 0.4001 0.1653 1.0
C C28 2 0.3313 0.2957 0.2705 1.0
C C29 2 0.3428 0.1005 0.4664 1.0
C C30 2 0.3467 0.2271 0.8149 1.0
C C31 2 0.3663 0.1528 0.9289 1.0
C C32 2 0.4131 0.7766 0.1056 1.0
C C33 2 0.4587 0.2743 0.3537 1.0
C C34 2 0.4648 0.1767 0.4506 1.0
C C35 2 0.4727 0.3004 0.7921 1.0
S S36 2 0.4664 0.6671 0.9850 1.0
N N37 2 0.0902 0.3655 0.0744 1.0
N N38 2 0.1563 0.7341 0.8907 1.0
N N39 2 0.2102 0.2226 0.2834 1.0
N N40 2 0.2188 0.4370 0.0774 1.0
O O41 2 0.0179 0.9880 0.1073 1.0
O O42 2 0.2049 0.9099 0.7603 1.0
]
|
[0.312,0.294,0.247,0.224,0.321,0.391,0.253,0.201,0.242,0.369,0.46,0.319,0.301,0.215,0.239,0.267,0.245,0.293,0.444,0.224,1.0,0.911,0.447,0.443,0.404,0.401,0.394,0.392,0.392,0.39,0.385,0.378,0.372,0.341,0.333,0.328,0.327,0.313,0.282,0.269]
|
COD
|
2200933
|
C20H16N2O4
|
data_[H32C40N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2852]
_cell_length_b [9.5994]
_cell_length_c [10.6206]
_cell_angle_alpha [67.3230]
_cell_angle_beta [73.2870]
_cell_angle_gamma [84.7610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10NO2]
_chemical_formula_sum '[H32 C40 N4 O8]'
_cell_volume [836.3550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0230 0.9877 0.3568 1.0
H H1 2 0.0340 0.4335 0.1389 1.0
H H2 2 0.0688 0.2596 0.6733 1.0
H H3 2 0.0729 0.5147 0.6197 1.0
H H4 2 0.0990 0.7937 0.7401 1.0
H H5 2 0.1014 0.7521 0.0437 1.0
H H6 2 0.1813 0.8666 0.0757 1.0
H H7 2 0.2106 0.6933 0.1407 1.0
H H8 2 0.2242 0.2747 0.8535 1.0
H H9 2 0.2598 0.1490 0.5490 1.0
H H10 2 0.2694 0.6694 0.4430 1.0
H H11 2 0.2758 0.9954 0.3421 1.0
H H12 2 0.2876 0.4428 0.1218 1.0
H H13 2 0.2933 0.1163 0.9167 1.0
H H14 2 0.3024 0.2421 0.9743 1.0
H H15 2 0.4993 0.9975 0.6489 1.0
C C16 2 0.0033 0.2098 0.2516 1.0
C C17 2 0.0760 0.0794 0.3105 1.0
C C18 2 0.0826 0.3456 0.1801 1.0
C C19 2 0.1478 0.3191 0.6014 1.0
C C20 2 0.1508 0.4725 0.5693 1.0
C C21 2 0.1921 0.7741 0.0594 1.0
C C22 2 0.2277 0.0836 0.3011 1.0
C C23 2 0.2345 0.3512 0.1696 1.0
C C24 2 0.2614 0.2524 0.5277 1.0
C C25 2 0.2673 0.5662 0.4634 1.0
C C26 2 0.3048 0.2228 0.8915 1.0
C C27 2 0.3073 0.2197 0.2306 1.0
C C28 2 0.3201 0.7899 0.9327 1.0
C C29 2 0.3779 0.3446 0.4210 1.0
C C30 2 0.3804 0.4986 0.3896 1.0
C C31 2 0.3968 0.5497 0.7542 1.0
C C32 2 0.4409 0.9027 0.7037 1.0
C C33 2 0.4505 0.2776 0.7835 1.0
C C34 2 0.4711 0.2319 0.2206 1.0
C C35 2 0.4932 0.6943 0.6794 1.0
N N36 2 0.4350 0.7063 0.9267 1.0
N N37 2 0.4852 0.4338 0.7212 1.0
O O38 2 0.2684 0.5389 0.8257 1.0
O O39 2 0.3114 0.9100 0.8114 1.0
O O40 2 0.4097 0.8277 0.6199 1.0
O O41 2 0.4581 0.8073 0.2535 1.0
]
|
[0.26,0.312,0.281,0.252,0.179,0.358,0.209,0.207,0.292,0.333,0.475,0.554,0.466,0.363,0.515,0.223,0.291,0.556,0.332,0.218,1.0,0.919,0.743,0.392,0.351,0.253,0.242,0.24,0.221,0.209,0.203,0.192,0.192,0.182,0.178,0.175,0.168,0.168,0.162,0.161]
|
COD
|
2205112
|
C21H29NO
|
data_[H116C84N4O4]
loop_
_atom_type_symbol
_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 [19.4607]
_cell_length_b [10.5889]
_cell_length_c [9.0394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C21NO]
_chemical_formula_sum '[H116 C84 N4 O4]'
_cell_volume [1834.7195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2455 0.2890 1.0
H H1 4 0.0259 0.1026 0.0971 1.0
H H2 4 0.0439 0.5107 0.1552 1.0
H H3 4 0.0511 0.1487 0.4087 1.0
H H4 4 0.0541 0.6529 0.9610 1.0
H H5 4 0.0618 0.0055 0.2166 1.0
H H6 4 0.0802 0.6087 0.2732 1.0
H H7 4 0.0910 0.7499 0.0793 1.0
H H8 4 0.1213 0.2389 0.1555 1.0
H H9 4 0.1308 0.0879 0.9714 1.0
H H10 4 0.1488 0.5158 0.0177 1.0
H H11 4 0.1570 0.1452 0.2796 1.0
H H12 4 0.1603 0.6621 0.8301 1.0
H H13 4 0.1670 0.5045 0.5954 1.0
H H14 4 0.1855 0.6097 0.1402 1.0
H H15 4 0.1960 0.7426 0.4519 1.0
H H16 4 0.2319 0.1992 0.6455 1.0
H H17 4 0.2555 0.5267 0.8846 1.0
H H18 4 0.2588 0.5231 0.4389 1.0
H H19 4 0.2698 0.6738 0.7024 1.0
H H20 4 0.2909 0.6182 0.0111 1.0
H H21 4 0.3016 0.7294 0.3268 1.0
H H22 4 0.3365 0.1259 0.5926 1.0
H H23 4 0.3424 0.6468 0.8025 1.0
H H24 4 0.3627 0.0493 0.8818 1.0
H H25 4 0.3746 0.0680 0.3477 1.0
H H26 4 0.4194 0.7128 0.5730 1.0
H H27 4 0.4676 0.5201 0.7747 1.0
H H28 4 0.4850 0.1316 0.9984 1.0
C C29 4 0.0208 0.1563 0.3118 1.0
C C30 4 0.0498 0.6002 0.1767 1.0
C C31 4 0.0561 0.0948 0.1940 1.0
C C32 4 0.0849 0.6606 0.0572 1.0
C C33 4 0.1270 0.1504 0.1822 1.0
C C34 4 0.1551 0.6045 0.0433 1.0
C C35 4 0.1620 0.0839 0.0673 1.0
C C36 4 0.1905 0.6685 0.9271 1.0
C C37 4 0.2326 0.1321 0.0447 1.0
C C38 4 0.2577 0.2499 0.5912 1.0
C C39 4 0.2611 0.6148 0.9134 1.0
C C40 4 0.2738 0.0580 0.9680 1.0
C C41 4 0.2970 0.6827 0.8010 1.0
C C42 4 0.3202 0.2052 0.5590 1.0
C C43 4 0.3361 0.1007 0.9334 1.0
C C44 4 0.3583 0.2210 0.9769 1.0
C C45 4 0.4168 0.1115 0.3641 1.0
C C46 4 0.4606 0.7407 0.0897 1.0
C C47 4 0.4611 0.6190 0.1604 1.0
C C48 4 0.4725 0.0590 0.3201 1.0
C C49 4 0.4822 0.2107 0.9530 1.0
N N50 4 0.4200 0.2268 0.4322 1.0
O O51 4 0.4088 0.5718 0.2016 1.0
]
|
[0.277,0.26,0.302,0.227,0.193,0.188,0.218,0.802,0.102,0.254,0.186,0.18,0.513,0.376,0.248,0.321,0.368,0.843,0.393,0.213,1.0,0.648,0.566,0.473,0.237,0.235,0.159,0.156,0.124,0.117,0.101,0.1,0.097,0.09,0.089,0.076,0.076,0.074,0.074,0.074]
|
COD
|
2215380
|
C9H9Cl2I2N3
|
data_[H36C36I8N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4261]
_cell_length_b [8.0183]
_cell_length_c [21.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9I2N3Cl2]
_chemical_formula_sum '[H36 C36 I8 N12 Cl8]'
_cell_volume [1434.1992]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0087 0.0621 0.2771 1.0
H H1 4 0.0117 0.6099 0.7426 1.0
H H2 4 0.0336 0.0299 0.1091 1.0
H H3 4 0.1395 0.0270 0.2340 1.0
H H4 4 0.1585 0.0429 0.6339 1.0
H H5 4 0.2264 0.1396 0.5390 1.0
H H6 4 0.3397 0.0788 0.7246 1.0
H H7 4 0.4300 0.6930 0.7870 1.0
H H8 4 0.4704 0.2380 0.0363 1.0
C C9 4 0.0300 0.0078 0.2394 1.0
C C10 4 0.0554 0.5713 0.3750 1.0
C C11 4 0.1893 0.6399 0.4093 1.0
C C12 4 0.2569 0.0942 0.6326 1.0
C C13 4 0.2882 0.6816 0.3649 1.0
C C14 4 0.2985 0.1513 0.5760 1.0
C C15 4 0.3644 0.1154 0.6860 1.0
C C16 4 0.4438 0.2244 0.5744 1.0
C C17 4 0.4473 0.7428 0.8705 1.0
I I18 4 0.2233 0.6636 0.5066 1.0
I I19 4 0.3742 0.2320 0.3694 1.0
N N20 4 0.0759 0.5744 0.3143 1.0
N N21 4 0.2177 0.6413 0.3062 1.0
N N22 4 0.4948 0.6889 0.8169 1.0
Cl Cl23 4 0.1313 0.1161 0.4061 1.0
Cl Cl24 4 0.3701 0.6392 0.6690 1.0
]
|
[0.277,0.266,0.375,0.539,0.344,0.613,0.306,0.384,0.237,0.375,0.53,0.539,0.263,0.407,0.279,0.539,0.418,0.202,0.266,0.366,1.0,0.864,0.76,0.759,0.673,0.653,0.6,0.583,0.568,0.563,0.484,0.48,0.461,0.445,0.43,0.412,0.362,0.361,0.361,0.357]
|
COD
|
2234348
|
C42H38Cu2N2O8
|
data_[Cu2H38C42N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2490]
_cell_length_b [10.6190]
_cell_length_c [10.7520]
_cell_angle_alpha [64.1400]
_cell_angle_beta [67.3400]
_cell_angle_gamma [80.3600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH19C21NO4]
_chemical_formula_sum '[Cu2 H38 C42 N2 O8]'
_cell_volume [971.7206]
_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 0.4495 0.6149 0.4139 1.0
H H1 2 0.0297 0.2744 0.0143 1.0
H H2 2 0.0441 0.6472 0.1834 1.0
H H3 2 0.0834 0.4398 0.4379 1.0
H H4 2 0.0878 0.9317 0.4129 1.0
H H5 2 0.0884 0.9609 0.6813 1.0
H H6 2 0.0917 0.6934 0.5320 1.0
H H7 2 0.1093 0.6898 0.7777 1.0
H H8 2 0.1448 0.9509 0.0303 1.0
H H9 2 0.2206 0.0961 0.9269 1.0
H H10 2 0.2496 0.5188 0.1801 1.0
H H11 2 0.2623 0.0917 0.6544 1.0
H H12 2 0.2949 0.9600 0.9099 1.0
H H13 2 0.3126 0.1787 0.0477 1.0
H H14 2 0.3157 0.7691 0.1650 1.0
H H15 2 0.3711 0.1738 0.3350 1.0
H H16 2 0.3806 0.4685 0.9773 1.0
H H17 2 0.4002 0.2720 0.1680 1.0
H H18 2 0.4498 0.9119 0.3683 1.0
H H19 2 0.4766 0.8170 0.7818 1.0
C C20 2 0.0179 0.8780 0.4238 1.0
C C21 2 0.0199 0.7367 0.4949 1.0
C C22 2 0.0548 0.6765 0.9830 1.0
C C23 2 0.0844 0.3430 0.4877 1.0
C C24 2 0.0875 0.0579 0.6323 1.0
C C25 2 0.0977 0.6282 0.1015 1.0
C C26 2 0.1364 0.6526 0.8600 1.0
C C27 2 0.1904 0.2791 0.5442 1.0
C C28 2 0.1912 0.1358 0.6164 1.0
C C29 2 0.2201 0.5513 0.0997 1.0
C C30 2 0.2345 0.9980 0.9789 1.0
C C31 2 0.2579 0.5741 0.8573 1.0
C C32 2 0.2992 0.5227 0.9776 1.0
C C33 2 0.3019 0.9778 0.0880 1.0
C C34 2 0.3029 0.3663 0.5251 1.0
C C35 2 0.3314 0.0881 0.1066 1.0
C C36 2 0.3335 0.8451 0.1775 1.0
C C37 2 0.3451 0.5443 0.7258 1.0
C C38 2 0.3891 0.0667 0.2119 1.0
C C39 2 0.4131 0.9293 0.2955 1.0
C C40 2 0.4241 0.1845 0.2354 1.0
N N41 2 0.3873 0.8205 0.2789 1.0
O O42 2 0.3048 0.4950 0.4447 1.0
O O43 2 0.3341 0.6269 0.6031 1.0
O O44 2 0.3897 0.3033 0.5902 1.0
O O45 2 0.4237 0.4387 0.7466 1.0
]
|
[0.456,0.199,0.268,0.202,0.253,0.186,0.362,0.258,0.476,0.375,0.452,0.408,0.179,0.516,0.452,0.27,0.301,0.521,0.273,0.284,1.0,0.969,0.908,0.877,0.79,0.746,0.745,0.708,0.536,0.532,0.53,0.476,0.463,0.451,0.444,0.438,0.424,0.398,0.376,0.333]
|
COD
|
1529229
|
C8H10FeN4O6S2
|
data_[Fe1H10C8S2N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8761]
_cell_length_b [7.0862]
_cell_length_c [7.2772]
_cell_angle_alpha [91.1743]
_cell_angle_beta [102.6865]
_cell_angle_gamma [113.4713]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH10C8S2(N2O3)2]
_chemical_formula_sum '[Fe1 H10 C8 S2 N4 O6]'
_cell_volume [314.9887]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0947 0.9495 0.4240 1.0
H H2 2 0.1630 0.6250 0.8450 1.0
H H3 2 0.3012 0.3451 0.8924 1.0
H H4 2 0.3550 0.3680 0.0936 1.0
H H5 2 0.4158 0.6245 0.4073 1.0
C C6 2 0.1189 0.8068 0.6620 1.0
C C7 2 0.1876 0.6528 0.7320 1.0
C C8 2 0.2622 0.7949 0.3905 1.0
C C9 2 0.3165 0.5894 0.6420 1.0
S S10 2 0.3085 0.8771 0.1732 1.0
N N11 2 0.1515 0.8666 0.4756 1.0
N N12 2 0.3390 0.6656 0.4632 1.0
O O13 2 0.0026 0.1224 0.2796 1.0
O O14 2 0.2404 0.2769 0.9894 1.0
O O15 2 0.3972 0.4675 0.7040 1.0
]
|
[0.265,0.327,0.388,0.354,0.439,0.206,0.523,0.644,0.566,0.482,0.416,0.343,0.443,0.65,0.287,0.402,0.31,0.582,0.494,0.594,1.0,0.829,0.552,0.406,0.369,0.312,0.306,0.279,0.256,0.238,0.22,0.213,0.203,0.195,0.183,0.181,0.178,0.178,0.178,0.171]
|
COD
|
2220761
|
C23H24CuN2O2
|
data_[Cu4H96C92N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2047]
_cell_length_b [20.3200]
_cell_length_c [8.9992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH24C23(NO)2]
_chemical_formula_sum '[Cu4 H96 C92 N8 O8]'
_cell_volume [1981.3342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.2141 0.7500 1.0
H H1 8 0.0327 0.4100 0.6907 1.0
H H2 8 0.0465 0.0586 0.4802 1.0
H H3 8 0.0471 0.4578 0.4385 1.0
H H4 8 0.0853 0.3259 0.9689 1.0
H H5 8 0.1036 0.0284 0.8604 1.0
H H6 8 0.1046 0.6304 0.8233 1.0
H H7 8 0.1355 0.8232 0.7472 1.0
H H8 8 0.1402 0.8365 0.5750 1.0
H H9 8 0.1821 0.6341 0.4297 1.0
H H10 8 0.1940 0.5360 0.6023 1.0
H H11 8 0.1995 0.2772 0.3478 1.0
H H12 8 0.2342 0.8737 0.7420 1.0
C C13 8 0.1056 0.6607 0.3787 1.0
C C14 8 0.1286 0.0560 0.4951 1.0
C C15 8 0.1299 0.4540 0.4568 1.0
C C16 8 0.1628 0.0039 0.4245 1.0
C C17 8 0.1642 0.4017 0.3878 1.0
C C18 8 0.1761 0.1604 0.6607 1.0
C C19 8 0.1898 0.8325 0.6965 1.0
C C20 8 0.2145 0.8957 0.0879 1.0
C C21 8 0.2168 0.5009 0.5526 1.0
C C22 8 0.2183 0.2768 0.7641 1.0
C C23 8 0.2385 0.2198 0.6878 1.0
C C24 4 0.0000 0.3813 0.7500 1.0
N N25 8 0.1265 0.7195 0.3004 1.0
O O26 8 0.0857 0.1476 0.6937 1.0
]
|
[0.519,0.782,0.329,0.467,0.718,0.194,0.754,0.157,0.249,0.655,0.917,0.645,0.551,0.806,0.602,0.849,0.428,0.68,0.318,0.967,1.0,0.601,0.588,0.47,0.428,0.409,0.402,0.384,0.368,0.346,0.336,0.335,0.265,0.261,0.258,0.242,0.24,0.228,0.201,0.2]
|
COD
|
2215286
|
C15H9N4NiO4
|
data_[Ni8H72C120N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.4240]
_cell_length_b [9.6712]
_cell_length_c [14.7510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH9C15(NO)4]
_chemical_formula_sum '[Ni8 H72 C120 N32 O32]'
_cell_volume [2852.1322]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1006 0.0248 0.7856 1.0
Ni Ni1 4 0.4021 0.5958 0.6803 1.0
H H2 4 0.0252 0.1693 0.3622 1.0
H H3 4 0.0912 0.6830 0.7931 1.0
H H4 4 0.1335 0.6773 0.0924 1.0
H H5 4 0.1536 0.5881 0.5750 1.0
H H6 4 0.1557 0.0024 0.3566 1.0
H H7 4 0.1787 0.1206 0.0456 1.0
H H8 4 0.1892 0.2201 0.2801 1.0
H H9 4 0.2128 0.1542 0.5262 1.0
H H10 4 0.2235 0.5304 0.1435 1.0
H H11 4 0.2675 0.5346 0.9221 1.0
H H12 4 0.3000 0.1547 0.3102 1.0
H H13 4 0.3108 0.7432 0.4246 1.0
H H14 4 0.3261 0.1000 0.5665 1.0
H H15 4 0.3297 0.6205 0.1750 1.0
H H16 4 0.3478 0.5388 0.4041 1.0
H H17 4 0.3805 0.1844 0.8759 1.0
H H18 4 0.4008 0.2288 0.1257 1.0
H H19 4 0.4656 0.6318 0.3355 1.0
C C20 4 0.0029 0.6432 0.3475 1.0
C C21 4 0.0231 0.1785 0.2989 1.0
C C22 4 0.0409 0.2468 0.6690 1.0
C C23 4 0.0426 0.5862 0.4334 1.0
C C24 4 0.0673 0.1534 0.6059 1.0
C C25 4 0.1358 0.6979 0.8205 1.0
C C26 4 0.1742 0.5856 0.8579 1.0
C C27 4 0.1769 0.7115 0.1053 1.0
C C28 4 0.1890 0.6489 0.5944 1.0
C C29 4 0.2218 0.2153 0.8045 1.0
C C30 4 0.2237 0.1445 0.0621 1.0
C C31 4 0.2245 0.6524 0.3606 1.0
C C32 4 0.2303 0.6243 0.1356 1.0
C C33 4 0.2403 0.6079 0.8969 1.0
C C34 4 0.2440 0.2218 0.5502 1.0
C C35 4 0.2489 0.5085 0.3547 1.0
C C36 4 0.2542 0.6011 0.6126 1.0
C C37 4 0.2661 0.7401 0.8984 1.0
C C38 4 0.2713 0.0457 0.0992 1.0
C C39 4 0.2879 0.2442 0.3231 1.0
C C40 4 0.2937 0.6792 0.1540 1.0
C C41 4 0.3111 0.1893 0.5742 1.0
C C42 4 0.3161 0.0266 0.8778 1.0
C C43 4 0.3356 0.1598 0.8613 1.0
C C44 4 0.3556 0.2073 0.1099 1.0
C C45 4 0.4199 0.0070 0.3720 1.0
C C46 4 0.4702 0.0767 0.3299 1.0
C C47 4 0.4732 0.7341 0.5539 1.0
C C48 4 0.4789 0.6313 0.2788 1.0
C C49 4 0.4865 0.6846 0.1402 1.0
N N50 4 0.0141 0.5961 0.2645 1.0
N N51 4 0.0572 0.2240 0.7624 1.0
N N52 4 0.1600 0.6733 0.3220 1.0
N N53 4 0.2024 0.0865 0.8202 1.0
N N54 4 0.3059 0.6862 0.6430 1.0
N N55 4 0.3366 0.0777 0.1229 1.0
N N56 4 0.4542 0.7189 0.2096 1.0
N N57 4 0.4756 0.0429 0.2414 1.0
O O58 4 0.0329 0.6363 0.5107 1.0
O O59 4 0.0541 0.1819 0.5202 1.0
O O60 4 0.0855 0.0036 0.9287 1.0
O O61 4 0.1014 0.0516 0.6408 1.0
O O62 4 0.3817 0.5776 0.8245 1.0
O O63 4 0.4160 0.0419 0.4551 1.0
O O64 4 0.4321 0.6363 0.5474 1.0
O O65 4 0.4946 0.2331 0.5091 1.0
]
|
[0.285,0.224,0.597,0.224,0.222,0.486,0.585,0.673,0.436,0.419,0.327,0.443,0.227,0.443,0.652,0.362,0.656,0.886,0.913,0.098,1.0,0.382,0.299,0.292,0.272,0.27,0.258,0.247,0.242,0.242,0.234,0.219,0.205,0.202,0.198,0.194,0.192,0.19,0.187,0.181]
|
COD
|
2108021
|
HO4RbS
|
data_[Rb8H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3340]
_cell_length_b [4.6197]
_cell_length_c [14.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHSO4]
_chemical_formula_sum '[Rb8 H8 S8 O32]'
_cell_volume [832.2176]
_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
[
Rb Rb0 4 0.1233 0.6355 0.4153 1.0
Rb Rb1 4 0.3752 0.2021 0.3368 1.0
H H2 4 0.1363 0.1647 0.6067 1.0
H H3 4 0.3860 0.6606 0.1470 1.0
S S4 4 0.1247 0.7130 0.1733 1.0
S S5 4 0.3717 0.2371 0.5789 1.0
O O6 4 0.0311 0.6130 0.1775 1.0
O O7 4 0.1049 0.5060 0.6189 1.0
O O8 4 0.1415 0.5090 0.0980 1.0
O O9 4 0.2236 0.7060 0.2752 1.0
O O10 4 0.2865 0.1090 0.4833 1.0
O O11 4 0.3360 0.0270 0.1189 1.0
O O12 4 0.4112 0.0020 0.6686 1.0
O O13 4 0.4686 0.1900 0.0740 1.0
]
|
[0.483,0.934,0.361,0.93,0.716,0.517,0.207,0.731,0.632,0.561,0.827,0.745,0.442,0.157,0.266,0.745,0.609,0.495,0.343,0.689,1.0,0.566,0.557,0.419,0.322,0.278,0.217,0.185,0.161,0.161,0.155,0.144,0.134,0.128,0.128,0.127,0.121,0.099,0.096,0.085]
|
COD
|
2238195
|
C12H13N3O3
|
data_[H52C48N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3443]
_cell_length_b [16.4321]
_cell_length_c [10.8235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12(NO)3]
_chemical_formula_sum '[H52 C48 N12 O12]'
_cell_volume [1150.6235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1020 0.6576 0.3431 1.0
H H1 4 0.1159 0.7227 0.0867 1.0
H H2 4 0.1179 0.0394 0.6272 1.0
H H3 4 0.2072 0.1082 0.4250 1.0
H H4 4 0.2134 0.0109 0.4207 1.0
H H5 4 0.2210 0.0866 0.9947 1.0
H H6 4 0.2220 0.0633 0.2989 1.0
H H7 4 0.2297 0.2465 0.0693 1.0
H H8 4 0.2340 0.0071 0.0689 1.0
H H9 4 0.3598 0.2262 0.8080 1.0
H H10 4 0.4370 0.6415 0.9690 1.0
H H11 4 0.4581 0.6590 0.4655 1.0
H H12 4 0.4650 0.0389 0.7494 1.0
C C13 4 0.0605 0.7118 0.9893 1.0
C C14 4 0.0683 0.5583 0.2186 1.0
C C15 4 0.0935 0.6605 0.7919 1.0
C C16 4 0.1430 0.2298 0.6026 1.0
C C17 4 0.1638 0.0603 0.3637 1.0
C C18 4 0.1776 0.6173 0.3235 1.0
C C19 4 0.1839 0.6773 0.9367 1.0
C C20 4 0.1851 0.5013 0.1965 1.0
C C21 4 0.2167 0.6186 0.7312 1.0
C C22 4 0.2203 0.2127 0.7452 1.0
C C23 4 0.3886 0.6180 0.3972 1.0
C C24 4 0.4963 0.0571 0.1287 1.0
N N25 4 0.1060 0.1781 0.7971 1.0
N N26 4 0.2911 0.0524 0.0600 1.0
N N27 4 0.3960 0.5011 0.2714 1.0
O O28 4 0.1261 0.5940 0.6082 1.0
O O29 4 0.3840 0.6607 0.0257 1.0
O O30 4 0.4109 0.6099 0.8149 1.0
]
|
[0.334,0.519,0.487,0.582,0.424,0.286,0.428,0.415,0.361,0.236,0.533,0.884,0.412,0.605,0.12,0.574,0.419,0.94,0.567,0.37,1.0,0.525,0.51,0.45,0.437,0.418,0.368,0.337,0.271,0.27,0.258,0.248,0.244,0.237,0.219,0.211,0.209,0.203,0.202,0.196]
|
COD
|
2205614
|
H16N2NiO16P4
|
data_[Ni1P4H16N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [7.0344]
_cell_length_b [7.3214]
_cell_length_c [7.7920]
_cell_angle_alpha [81.5300]
_cell_angle_beta [70.9100]
_cell_angle_gamma [88.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiP4H16(NO8)2]
_chemical_formula_sum '[Ni1 P4 H16 N2 O16]'
_cell_volume [375.0340]
_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 0.0000 0.5000 0.0000 1.0
P P1 2 0.1529 0.7403 0.2583 1.0
P P2 2 0.2602 0.2116 0.7437 1.0
H H3 2 0.1070 0.6970 0.6740 1.0
H H4 2 0.1120 0.8090 0.7980 1.0
H H5 2 0.2290 0.9710 0.0610 1.0
H H6 2 0.3330 0.3720 0.1670 1.0
H H7 2 0.3820 0.1780 0.1940 1.0
H H8 2 0.4130 0.3010 0.3154 1.0
H H9 2 0.4450 0.7190 0.4200 1.0
H H10 2 0.4560 0.6810 0.8770 1.0
N N11 2 0.4186 0.2926 0.2002 1.0
O O12 2 0.0536 0.7156 0.7841 1.0
O O13 2 0.0844 0.2319 0.6517 1.0
O O14 2 0.1879 0.6180 0.1112 1.0
O O15 2 0.2250 0.6680 0.4168 1.0
O O16 2 0.2459 0.0167 0.8443 1.0
O O17 2 0.2485 0.9351 0.1698 1.0
O O18 2 0.2493 0.3609 0.8588 1.0
O O19 2 0.4451 0.2364 0.5639 1.0
]
|
[0.205,0.384,0.309,0.326,0.287,0.416,0.286,0.477,0.535,0.581,0.358,0.506,0.606,0.64,0.748,0.273,0.529,0.842,0.578,0.346,1.0,0.958,0.915,0.859,0.627,0.54,0.53,0.517,0.516,0.509,0.5,0.44,0.439,0.438,0.429,0.427,0.421,0.408,0.406,0.405]
|
COD
|
2236906
|
C23H27N3O4
|
data_[H54C46N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5905]
_cell_length_b [10.8253]
_cell_length_c [11.3702]
_cell_angle_alpha [91.0210]
_cell_angle_beta [97.9220]
_cell_angle_gamma [93.4450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C23N3O4]
_chemical_formula_sum '[H54 C46 N6 O8]'
_cell_volume [1045.0211]
_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 0.0117 0.7823 0.8422 1.0
H H1 2 0.0204 0.9640 0.1817 1.0
H H2 2 0.0216 0.8552 0.4528 1.0
H H3 2 0.0363 0.5174 0.6282 1.0
H H4 2 0.0770 0.5913 0.1912 1.0
H H5 2 0.0916 0.6477 0.9926 1.0
H H6 2 0.1019 0.9863 0.7371 1.0
H H7 2 0.1041 0.7298 0.4305 1.0
H H8 2 0.1319 0.1744 0.3764 1.0
H H9 2 0.1342 0.8479 0.3521 1.0
H H10 2 0.1535 0.1007 0.8281 1.0
H H11 2 0.1726 0.5759 0.7273 1.0
H H12 2 0.1865 0.5924 0.5894 1.0
H H13 2 0.2162 0.4218 0.4735 1.0
H H14 2 0.2425 0.8311 0.5990 1.0
H H15 2 0.2478 0.2810 0.3345 1.0
H H16 2 0.2562 0.3296 0.0866 1.0
H H17 2 0.3041 0.0551 0.0079 1.0
H H18 2 0.3115 0.1484 0.3679 1.0
H H19 2 0.3530 0.8342 0.4957 1.0
H H20 2 0.3589 0.4584 0.0837 1.0
H H21 2 0.3820 0.9240 0.1619 1.0
H H22 2 0.4082 0.6514 0.8816 1.0
H H23 2 0.4153 0.1989 0.7895 1.0
H H24 2 0.4527 0.5535 0.4098 1.0
H H25 2 0.4855 0.2238 0.1294 1.0
H H26 2 0.4903 0.3340 0.2258 1.0
C C27 2 0.0870 0.8116 0.9074 1.0
C C28 2 0.0906 0.0218 0.8152 1.0
C C29 2 0.1169 0.8203 0.4312 1.0
C C30 2 0.1340 0.7311 0.9972 1.0
C C31 2 0.1471 0.9337 0.9103 1.0
C C32 2 0.1500 0.5363 0.6480 1.0
C C33 2 0.2336 0.4189 0.6469 1.0
C C34 2 0.2403 0.2108 0.3872 1.0
C C35 2 0.2433 0.7724 0.0942 1.0
C C36 2 0.2546 0.8633 0.5195 1.0
C C37 2 0.2588 0.9727 0.0054 1.0
C C38 2 0.2647 0.3853 0.8620 1.0
C C39 2 0.2858 0.6899 0.1933 1.0
C C40 2 0.2859 0.2549 0.5139 1.0
C C41 2 0.2966 0.3556 0.7419 1.0
C C42 2 0.3064 0.8944 0.0971 1.0
C C43 2 0.3532 0.1911 0.6064 1.0
C C44 2 0.3571 0.3680 0.0679 1.0
C C45 2 0.3669 0.0562 0.6028 1.0
C C46 2 0.3819 0.5827 0.3463 1.0
C C47 2 0.4137 0.2592 0.7239 1.0
C C48 2 0.4227 0.6784 0.2724 1.0
C C49 2 0.4929 0.3140 0.1418 1.0
N N50 2 0.1777 0.6038 0.2237 1.0
N N51 2 0.2340 0.5373 0.3181 1.0
N N52 2 0.2515 0.3764 0.5348 1.0
O O53 2 0.1536 0.4402 0.8875 1.0
O O54 2 0.2587 0.9975 0.5219 1.0
O O55 2 0.3738 0.3428 0.9446 1.0
O O56 2 0.4591 0.0021 0.6694 1.0
]
|
[0.291,0.367,0.222,0.166,0.204,0.53,0.343,0.195,0.247,0.33,0.484,0.292,0.446,0.27,0.273,0.39,0.502,0.275,0.454,0.521,1.0,0.916,0.857,0.841,0.726,0.677,0.645,0.644,0.614,0.601,0.571,0.546,0.521,0.502,0.498,0.494,0.491,0.463,0.458,0.456]
|
COD
|
2312039
|
C29H18F4N4O4
|
data_[H72C116N16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [23.8353]
_cell_length_b [6.8067]
_cell_length_c [16.6103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C29N4(OF)4]
_chemical_formula_sum '[H72 C116 N16 O16 F16]'
_cell_volume [2546.4347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0370 0.6143 0.5999 1.0
H H1 4 0.0440 0.1489 0.4787 1.0
H H2 4 0.0452 0.2323 0.5693 1.0
H H3 4 0.0524 0.0016 0.5569 1.0
H H4 4 0.0918 0.1340 0.7004 1.0
H H5 4 0.1210 0.1553 0.4428 1.0
H H6 4 0.1339 0.6446 0.8516 1.0
H H7 4 0.1513 0.1250 0.8425 1.0
H H8 4 0.1712 0.0142 0.5024 1.0
H H9 4 0.1811 0.2470 0.5061 1.0
H H10 4 0.2172 0.6377 0.6730 1.0
H H11 4 0.2396 0.1405 0.6297 1.0
H H12 4 0.2969 0.0600 0.1332 1.0
H H13 4 0.2982 0.1334 0.7717 1.0
H H14 4 0.3729 0.0606 0.2626 1.0
H H15 4 0.4198 0.1788 0.0198 1.0
H H16 4 0.4778 0.6531 0.1620 1.0
H H17 4 0.4914 0.1726 0.1530 1.0
C C18 4 0.0616 0.1330 0.5405 1.0
C C19 4 0.0744 0.6221 0.6438 1.0
C C20 4 0.0789 0.6300 0.7286 1.0
C C21 4 0.1267 0.6259 0.6259 1.0
C C22 4 0.1326 0.6387 0.7938 1.0
C C23 4 0.1338 0.1354 0.7147 1.0
C C24 4 0.1517 0.1421 0.4987 1.0
C C25 4 0.1594 0.1428 0.6498 1.0
C C26 4 0.1693 0.1301 0.7992 1.0
C C27 4 0.1820 0.6346 0.6881 1.0
C C28 4 0.1850 0.6388 0.7732 1.0
C C29 4 0.2214 0.1395 0.6727 1.0
C C30 4 0.2313 0.1320 0.8221 1.0
C C31 4 0.2411 0.6424 0.8401 1.0
C C32 4 0.2562 0.1348 0.7574 1.0
C C33 4 0.2695 0.1291 0.9090 1.0
C C34 4 0.2868 0.6444 0.8979 1.0
C C35 4 0.3047 0.1265 0.9793 1.0
C C36 4 0.3365 0.0847 0.1353 1.0
C C37 4 0.3375 0.6259 0.0515 1.0
C C38 4 0.3397 0.6471 0.9697 1.0
C C39 4 0.3497 0.1218 0.0609 1.0
C C40 4 0.3825 0.0846 0.2123 1.0
C C41 4 0.3880 0.6271 0.1216 1.0
C C42 4 0.3954 0.6737 0.9622 1.0
C C43 4 0.4088 0.1541 0.0688 1.0
C C44 4 0.4428 0.6524 0.1135 1.0
C C45 4 0.4456 0.6766 0.0331 1.0
C C46 4 0.4512 0.1499 0.1487 1.0
N N47 4 0.0240 0.6280 0.7502 1.0
N N48 4 0.1237 0.6206 0.5362 1.0
N N49 4 0.1246 0.1567 0.5649 1.0
N N50 4 0.4389 0.1158 0.2204 1.0
O O51 4 0.0227 0.1437 0.8062 1.0
O O52 4 0.0276 0.6113 0.8241 1.0
O O53 4 0.0743 0.6111 0.4818 1.0
O O54 4 0.1699 0.6272 0.5201 1.0
F F55 4 0.2846 0.6048 0.0624 1.0
F F56 4 0.3828 0.6033 0.1992 1.0
F F57 4 0.4006 0.6986 0.8849 1.0
F F58 4 0.4985 0.7060 0.0223 1.0
]
|
[0.326,0.205,0.252,0.772,0.326,0.169,0.145,0.45,0.205,0.45,0.341,0.598,0.605,0.466,0.592,0.536,0.837,0.227,0.772,0.399,1.0,0.834,0.671,0.445,0.318,0.277,0.227,0.211,0.198,0.13,0.12,0.111,0.107,0.096,0.094,0.091,0.087,0.085,0.078,0.073]
|
COD
|
2226514
|
C34H30BN10PRu
|
data_[B4P4H120Ru4C136N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1888]
_cell_length_b [16.2588]
_cell_length_c [18.9944]
_cell_angle_alpha [109.5880]
_cell_angle_beta [91.9300]
_cell_angle_gamma [90.8230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BPH30Ru(C17N5)2]
_chemical_formula_sum '[B4 P4 H120 Ru4 C136 N40]'
_cell_volume [3252.3678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.1119 0.4717 0.2379 1.0
B B1 2 0.3758 0.4705 0.7378 1.0
P P2 2 0.2382 0.2142 0.5267 1.0
P P3 2 0.2465 0.2193 0.0310 1.0
H H4 2 0.0045 0.9203 0.7525 1.0
H H5 2 0.0124 0.8069 0.8727 1.0
H H6 2 0.0147 0.0398 0.7094 1.0
H H7 2 0.0184 0.7898 0.4840 1.0
H H8 2 0.0645 0.5246 0.2624 1.0
H H9 2 0.0686 0.9162 0.4217 1.0
H H10 2 0.0702 0.0673 0.4455 1.0
H H11 2 0.0734 0.8743 0.1611 1.0
H H12 2 0.0778 0.3552 0.0454 1.0
H H13 2 0.0835 0.3346 0.8175 1.0
H H14 2 0.0883 0.2967 0.3165 1.0
H H15 2 0.0936 0.6274 0.0203 1.0
H H16 2 0.0984 0.1072 0.9033 1.0
H H17 2 0.1038 0.0879 0.0575 1.0
H H18 2 0.1065 0.9379 0.0312 1.0
H H19 2 0.1076 0.4107 0.5432 1.0
H H20 2 0.1114 0.7182 0.6618 1.0
H H21 2 0.1411 0.5719 0.7657 1.0
H H22 2 0.1442 0.4613 0.9328 1.0
H H23 2 0.1452 0.6023 0.1647 1.0
H H24 2 0.1650 0.7633 0.5628 1.0
H H25 2 0.1707 0.7417 0.1231 1.0
H H26 2 0.1759 0.8660 0.7881 1.0
H H27 2 0.1799 0.5624 0.5609 1.0
H H28 2 0.1888 0.5487 0.3976 1.0
H H29 2 0.1898 0.0693 0.3026 1.0
H H30 2 0.2015 0.7294 0.8256 1.0
Ru Ru31 2 0.2230 0.2968 0.6511 1.0
H H32 2 0.2259 0.8523 0.4616 1.0
H H33 2 0.2356 0.9350 0.3168 1.0
H H34 2 0.2365 0.2642 0.3913 1.0
H H35 2 0.2443 0.2490 0.8864 1.0
Ru Ru36 2 0.2602 0.3029 0.1570 1.0
H H37 2 0.2647 0.8581 0.9671 1.0
H H38 2 0.2889 0.5662 0.0616 1.0
H H39 2 0.3091 0.5425 0.8943 1.0
H H40 2 0.3163 0.7219 0.3124 1.0
H H41 2 0.3328 0.6028 0.6664 1.0
H H42 2 0.3500 0.4698 0.4405 1.0
H H43 2 0.3563 0.7118 0.0316 1.0
H H44 2 0.3590 0.7308 0.6179 1.0
H H45 2 0.3595 0.9297 0.7841 1.0
H H46 2 0.3662 0.8438 0.2402 1.0
H H47 2 0.3685 0.4193 0.0517 1.0
H H48 2 0.3709 0.5655 0.2578 1.0
H H49 2 0.3730 0.0478 0.7429 1.0
H H50 2 0.3806 0.1072 0.4057 1.0
H H51 2 0.3848 0.9370 0.5294 1.0
H H52 2 0.3852 0.2916 0.8179 1.0
H H53 2 0.3893 0.0880 0.5563 1.0
H H54 2 0.4036 0.3447 0.3283 1.0
H H55 2 0.4089 0.3558 0.5480 1.0
H H56 2 0.4125 0.0813 0.9557 1.0
H H57 2 0.4164 0.0164 0.1327 1.0
H H58 2 0.4164 0.6872 0.1414 1.0
H H59 2 0.4169 0.9307 0.9285 1.0
H H60 2 0.4242 0.5250 0.7644 1.0
H H61 2 0.4242 0.6206 0.5149 1.0
H H62 2 0.4551 0.8670 0.6574 1.0
H H63 2 0.4608 0.8848 0.1498 1.0
H H64 2 0.4928 0.1940 0.6357 1.0
H H65 2 0.4959 0.7569 0.9623 1.0
C C66 2 0.0044 0.2262 0.4745 1.0
C C67 2 0.0176 0.7460 0.8471 1.0
C C68 2 0.0427 0.8275 0.1190 1.0
C C69 2 0.0474 0.3081 0.0034 1.0
C C70 2 0.0514 0.7305 0.6305 1.0
C C71 2 0.0545 0.6817 0.0357 1.0
C C72 2 0.0594 0.1615 0.9194 1.0
C C73 2 0.0664 0.2778 0.3566 1.0
C C74 2 0.0799 0.9467 0.7503 1.0
C C75 2 0.0829 0.7568 0.5716 1.0
C C76 2 0.0855 0.0181 0.7250 1.0
C C77 2 0.0891 0.6182 0.7887 1.0
C C78 2 0.1003 0.7491 0.0967 1.0
C C79 2 0.1058 0.2287 0.9812 1.0
C C80 2 0.1234 0.7041 0.8214 1.0
C C81 2 0.1251 0.2323 0.4611 1.0
C C82 2 0.1347 0.9513 0.4487 1.0
C C83 2 0.1353 0.0419 0.4634 1.0
C C84 2 0.1447 0.3770 0.8207 1.0
C C85 2 0.1548 0.2589 0.4015 1.0
C C86 2 0.1670 0.4428 0.5793 1.0
C C87 2 0.1679 0.0560 0.0306 1.0
C C88 2 0.1695 0.9666 0.0155 1.0
C C89 2 0.1770 0.4470 0.8848 1.0
C C90 2 0.1808 0.9149 0.7714 1.0
C C91 2 0.1887 0.5501 0.1470 1.0
C C92 2 0.1951 0.0565 0.7232 1.0
C C93 2 0.2052 0.1313 0.7001 1.0
C C94 2 0.2061 0.5268 0.5888 1.0
C C95 2 0.2266 0.4976 0.3676 1.0
C C96 2 0.2266 0.9138 0.4725 1.0
C C97 2 0.2296 0.0944 0.5035 1.0
C C98 2 0.2457 0.0322 0.2714 1.0
C C99 2 0.2564 0.1006 0.0079 1.0
C C100 2 0.2625 0.9194 0.9775 1.0
C C101 2 0.2675 0.4912 0.8631 1.0
C C102 2 0.2677 0.5312 0.0906 1.0
C C103 2 0.2725 0.9519 0.2793 1.0
C C104 2 0.2785 0.1372 0.2046 1.0
C C105 2 0.2890 0.9523 0.7690 1.0
C C106 2 0.2900 0.5485 0.6465 1.0
C C107 2 0.2968 0.0223 0.7449 1.0
C C108 2 0.3016 0.0567 0.2178 1.0
C C109 2 0.3101 0.4494 0.0853 1.0
C C110 2 0.3151 0.4549 0.3914 1.0
C C111 2 0.3203 0.9638 0.5123 1.0
C C112 2 0.3231 0.0539 0.5283 1.0
C C113 2 0.3255 0.2572 0.9040 1.0
C C114 2 0.3435 0.3856 0.3291 1.0
C C115 2 0.3491 0.0525 0.9709 1.0
C C116 2 0.3497 0.8985 0.2345 1.0
C C117 2 0.3523 0.9625 0.9550 1.0
C C118 2 0.3574 0.2436 0.9702 1.0
C C119 2 0.3777 0.2292 0.4832 1.0
C C120 2 0.3801 0.0008 0.1711 1.0
C C121 2 0.3939 0.6988 0.3114 1.0
C C122 2 0.4050 0.9225 0.1806 1.0
C C123 2 0.4096 0.2825 0.8631 1.0
C C124 2 0.4194 0.1631 0.4220 1.0
C C125 2 0.4244 0.6135 0.2816 1.0
C C126 2 0.4256 0.7412 0.5921 1.0
C C127 2 0.4361 0.3099 0.5064 1.0
C C128 2 0.4381 0.7198 0.0481 1.0
C C129 2 0.4647 0.6759 0.5314 1.0
C C130 2 0.4734 0.7054 0.1133 1.0
C C131 2 0.4787 0.2540 0.9935 1.0
C C132 2 0.4826 0.8216 0.6155 1.0
C C133 2 0.4996 0.2554 0.6601 1.0
N N134 2 0.0281 0.7336 0.3220 1.0
N N135 2 0.0299 0.3907 0.2060 1.0
N N136 2 0.0336 0.2953 0.6430 1.0
N N137 2 0.0758 0.3106 0.1688 1.0
N N138 2 0.0951 0.7611 0.2875 1.0
N N139 2 0.1825 0.4831 0.1733 1.0
N N140 2 0.2021 0.4547 0.2945 1.0
N N141 2 0.2125 0.3782 0.7643 1.0
N N142 2 0.2150 0.1914 0.6815 1.0
N N143 2 0.2252 0.4130 0.6284 1.0
N N144 2 0.2571 0.4191 0.1340 1.0
N N145 2 0.2666 0.1976 0.1874 1.0
N N146 2 0.2742 0.3844 0.2700 1.0
N N147 2 0.2868 0.4493 0.7905 1.0
N N148 2 0.3013 0.4793 0.6702 1.0
N N149 2 0.4079 0.3097 0.6717 1.0
N N150 2 0.4184 0.7681 0.7884 1.0
N N151 2 0.4487 0.3086 0.1603 1.0
N N152 2 0.4562 0.3911 0.7083 1.0
N N153 2 0.4879 0.7312 0.8136 1.0
]
|
[0.176,0.398,0.436,0.107,0.258,0.275,0.244,0.269,0.215,0.278,0.333,0.204,0.163,0.144,0.164,0.278,0.138,0.389,0.375,0.24,1.0,0.977,0.935,0.915,0.904,0.899,0.722,0.675,0.673,0.671,0.624,0.599,0.564,0.54,0.537,0.532,0.531,0.527,0.518,0.514]
|
COD
|
2215657
|
C10H22Cl2N2Zn
|
data_[Zn4H88C40N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2566]
_cell_length_b [14.1915]
_cell_length_c [13.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH22C10(NCl)2]
_chemical_formula_sum '[Zn4 H88 C40 N8 Cl8]'
_cell_volume [1448.0744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1860 0.6455 0.9339 1.0
H H1 4 0.0203 0.0629 0.3819 1.0
H H2 4 0.0626 0.0052 0.1175 1.0
H H3 4 0.0980 0.1189 0.7876 1.0
H H4 4 0.1141 0.6207 0.6783 0.5
H H5 4 0.1239 0.0095 0.8000 1.0
H H6 4 0.1275 0.0942 0.3089 1.0
H H7 4 0.1486 0.0613 0.7006 1.0
H H8 4 0.1630 0.7128 0.2630 1.0
H H9 4 0.1864 0.6744 0.6952 0.5
H H10 4 0.1936 0.5326 0.5007 0.5
H H11 4 0.2112 0.0760 0.1715 1.0
H H12 4 0.2204 0.0502 0.4233 1.0
H H13 4 0.2533 0.0213 0.0293 0.5
H H14 4 0.2951 0.6668 0.3659 1.0
H H15 4 0.3019 0.6282 0.5343 0.5
H H16 4 0.3299 0.5142 0.8142 0.5
H H17 4 0.3484 0.6876 0.2639 1.0
H H18 4 0.3504 0.0307 0.0617 0.5
H H19 4 0.3690 0.0770 0.1295 0.5
H H20 4 0.4075 0.2198 0.6176 1.0
H H21 4 0.4321 0.0322 0.8383 0.5
H H22 4 0.4348 0.5666 0.8263 0.5
H H23 4 0.4466 0.1444 0.5415 1.0
H H24 4 0.4560 0.5852 0.5572 0.5
H H25 4 0.4618 0.1121 0.7572 1.0
H H26 4 0.4621 0.5641 0.5708 0.5
H H27 4 0.4625 0.7047 0.6779 1.0
H H28 4 0.4742 0.2483 0.0241 1.0
C C29 4 0.0837 0.0601 0.7493 1.0
C C30 4 0.1183 0.0485 0.3608 1.0
C C31 4 0.1852 0.5717 0.7248 0.5
C C32 4 0.1855 0.0100 0.1544 1.0
C C33 4 0.2300 0.5454 0.7630 0.5
C C34 4 0.2814 0.5220 0.5704 0.5
C C35 4 0.2819 0.7096 0.3069 1.0
C C36 4 0.2855 0.6419 0.7458 0.5
C C37 4 0.3109 0.0172 0.1069 0.5
C C38 4 0.3608 0.6143 0.7794 0.5
C C39 4 0.3618 0.5825 0.5888 0.5
C C40 4 0.4352 0.6412 0.6940 1.0
C C41 4 0.4566 0.5612 0.6266 0.5
C C42 4 0.4816 0.2038 0.5772 1.0
N N43 4 0.0980 0.5459 0.8122 1.0
N N44 4 0.3416 0.6968 0.8495 1.0
Cl Cl45 4 0.0103 0.2442 0.5513 1.0
Cl Cl46 4 0.3469 0.5775 0.0865 1.0
]
|
[0.512,0.27,0.469,0.385,0.499,0.25,0.16,0.62,0.231,0.251,0.188,0.564,0.174,0.458,0.422,0.337,0.294,0.22,0.378,0.277,1.0,0.925,0.701,0.634,0.583,0.504,0.496,0.476,0.473,0.465,0.454,0.45,0.449,0.447,0.436,0.43,0.396,0.384,0.379,0.376]
|
COD
|
2210491
|
C20H18N4
|
data_[H72C80N16]
loop_
_atom_type_symbol
_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 [12.0225]
_cell_length_b [6.7301]
_cell_length_c [19.1118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9(C5N)2]
_chemical_formula_sum '[H72 C80 N16]'
_cell_volume [1542.6828]
_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 0.0149 0.3300 0.5765 1.0
H H1 8 0.0245 0.2250 0.1866 1.0
H H2 8 0.0286 0.0880 0.5751 1.0
H H3 8 0.0338 0.2080 0.9928 1.0
H H4 8 0.1021 0.2070 0.7521 1.0
H H5 8 0.1256 0.3870 0.4268 1.0
H H6 8 0.1623 0.4960 0.0013 1.0
H H7 8 0.2346 0.2820 0.3094 1.0
H H8 8 0.2454 0.1130 0.5417 1.0
C C9 8 0.0235 0.2015 0.9398 1.0
C C10 8 0.0486 0.4954 0.7279 1.0
C C11 8 0.0723 0.3389 0.1891 1.0
C C12 8 0.1192 0.3271 0.7259 1.0
C C13 8 0.1341 0.1817 0.9086 1.0
C C14 8 0.1692 0.3318 0.1517 1.0
C C15 8 0.1867 0.4712 0.4537 1.0
C C16 8 0.2125 0.3440 0.9144 1.0
C C17 8 0.2145 0.3316 0.6902 1.0
C C18 8 0.2430 0.4952 0.1541 1.0
N N19 8 0.1567 0.0151 0.8765 1.0
N N20 8 0.1917 0.1628 0.1151 1.0
]
|
[0.405,0.402,0.367,0.312,0.567,0.792,0.338,0.53,0.358,0.831,0.177,0.207,0.982,0.809,0.773,0.344,0.473,0.832,0.673,0.654,1.0,0.447,0.425,0.196,0.179,0.153,0.14,0.123,0.116,0.115,0.108,0.099,0.097,0.086,0.084,0.077,0.076,0.073,0.06,0.058]
|
COD
|
2015552
|
C10H6Cl2F12N4OPd
|
data_[H24Pd4C40N16Cl8O4F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5046]
_cell_length_b [8.1964]
_cell_length_c [20.9763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6PdC10N4Cl2OF12]
_chemical_formula_sum '[H24 Pd4 C40 N16 Cl8 O4 F48]'
_cell_volume [1864.8456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0075 0.5397 0.0831 1.0
H H1 4 0.0362 0.7030 0.0615 1.0
H H2 4 0.1120 0.1420 0.7831 1.0
H H3 4 0.1318 0.5744 0.4570 1.0
Pd Pd4 4 0.1508 0.1094 0.1177 1.0
H H5 4 0.1762 0.1408 0.5191 1.0
H H6 4 0.4606 0.6342 0.8610 1.0
C C7 4 0.0256 0.5616 0.6937 1.0
C C8 4 0.0913 0.0918 0.8163 1.0
C C9 4 0.1464 0.6029 0.7600 1.0
C C10 4 0.1697 0.0321 0.8854 1.0
C C11 4 0.3075 0.0223 0.9261 1.0
C C12 4 0.3444 0.5442 0.0110 1.0
C C13 4 0.3542 0.0908 0.5615 1.0
C C14 4 0.4054 0.2202 0.1447 1.0
C C15 4 0.4550 0.1609 0.6199 1.0
C C16 4 0.4740 0.1028 0.2072 1.0
N N17 4 0.0191 0.0105 0.1347 1.0
N N18 4 0.1015 0.5289 0.4133 1.0
N N19 4 0.2520 0.1653 0.5531 1.0
N N20 4 0.2823 0.2178 0.1040 1.0
Cl Cl21 4 0.1238 0.1487 0.6610 1.0
Cl Cl22 4 0.1811 0.6332 0.5738 1.0
O O23 4 0.0300 0.1408 0.4403 1.0
F F24 4 0.1297 0.6636 0.8124 1.0
F F25 4 0.2090 0.7115 0.7457 1.0
F F26 4 0.2203 0.0245 0.2872 1.0
F F27 4 0.2314 0.6098 0.9776 1.0
F F28 4 0.3478 0.6166 0.4132 1.0
F F29 4 0.3531 0.0300 0.9984 1.0
F F30 4 0.3549 0.1423 0.9062 1.0
F F31 4 0.3654 0.0075 0.4577 1.0
F F32 4 0.4148 0.6601 0.2462 1.0
F F33 4 0.4151 0.0777 0.2445 1.0
F F34 4 0.4254 0.6615 0.0476 1.0
F F35 4 0.4884 0.5414 0.6839 1.0
]
|
[0.342,0.326,0.368,0.541,0.506,0.319,0.504,0.298,0.695,0.307,0.235,0.529,0.401,0.292,0.479,0.316,0.773,0.675,0.433,0.35,1.0,0.996,0.697,0.686,0.685,0.682,0.662,0.564,0.556,0.556,0.542,0.526,0.52,0.519,0.515,0.51,0.491,0.488,0.483,0.483]
|
COD
|
2232188
|
C29H20O3
|
data_[H80C116O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3950]
_cell_length_b [8.9983]
_cell_length_c [28.7213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C29O3]
_chemical_formula_sum '[H80 C116 O12]'
_cell_volume [2138.8014]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0618 0.5597 0.7679 1.0
H H1 4 0.0912 0.5016 0.5553 1.0
H H2 4 0.0924 0.0621 0.6745 1.0
H H3 4 0.0950 0.0137 0.1863 1.0
H H4 4 0.1307 0.2251 0.4304 1.0
H H5 4 0.1386 0.7075 0.0606 1.0
H H6 4 0.1719 0.5084 0.4293 1.0
H H7 4 0.1721 0.6011 0.6555 1.0
H H8 4 0.2073 0.6129 0.7108 1.0
H H9 4 0.2319 0.2108 0.0499 1.0
H H10 4 0.2510 0.0184 0.5521 1.0
H H11 4 0.2960 0.7313 0.4232 1.0
H H12 4 0.3179 0.6329 0.2706 1.0
H H13 4 0.3522 0.1282 0.6463 1.0
H H14 4 0.3778 0.5505 0.5261 1.0
H H15 4 0.4033 0.7390 0.8402 1.0
H H16 4 0.4196 0.0660 0.8381 1.0
H H17 4 0.4299 0.0585 0.0995 1.0
H H18 4 0.4760 0.7151 0.0146 1.0
H H19 4 0.4786 0.6202 0.2138 1.0
C C20 4 0.0376 0.1081 0.7372 1.0
C C21 4 0.0429 0.0898 0.0587 1.0
C C22 4 0.0552 0.1434 0.5595 1.0
C C23 4 0.0773 0.6217 0.0613 1.0
C C24 4 0.0852 0.1318 0.4329 1.0
C C25 4 0.0919 0.1798 0.7805 1.0
C C26 4 0.1085 0.6359 0.9336 1.0
C C27 4 0.1162 0.5961 0.4326 1.0
C C28 4 0.1258 0.2162 0.0552 1.0
C C29 4 0.1274 0.5880 0.6839 1.0
C C30 4 0.1300 0.1097 0.7030 1.0
C C31 4 0.1444 0.0124 0.5569 1.0
C C32 4 0.1785 0.0081 0.4310 1.0
C C33 4 0.1902 0.7292 0.4289 1.0
C C34 4 0.2363 0.2457 0.2876 1.0
C C35 4 0.2810 0.1807 0.7089 1.0
C C36 4 0.2888 0.1658 0.3334 1.0
C C37 4 0.3348 0.2434 0.2521 1.0
C C38 4 0.3527 0.0295 0.4289 1.0
C C39 4 0.3792 0.2485 0.3740 1.0
C C40 4 0.3852 0.1775 0.6747 1.0
C C41 4 0.4104 0.1828 0.4186 1.0
C C42 4 0.4181 0.6795 0.2755 1.0
C C43 4 0.4388 0.6009 0.5513 1.0
C C44 4 0.4401 0.1105 0.8678 1.0
C C45 4 0.4698 0.5359 0.5950 1.0
C C46 4 0.4698 0.7440 0.8174 1.0
C C47 4 0.4861 0.1726 0.2585 1.0
C C48 4 0.4980 0.7413 0.5444 1.0
O O49 4 0.0088 0.1819 0.8174 1.0
O O50 4 0.2606 0.0344 0.3368 1.0
O O51 4 0.4539 0.5670 0.9393 1.0
]
|
[0.279,0.279,0.209,0.226,0.323,0.351,0.2,0.238,0.237,0.42,0.147,0.168,0.161,0.23,0.278,0.255,0.268,0.285,0.386,0.534,1.0,0.476,0.414,0.287,0.237,0.228,0.227,0.207,0.198,0.18,0.179,0.166,0.161,0.151,0.145,0.136,0.135,0.108,0.098,0.098]
|
COD
|
2243330
|
C11H14N2O
|
data_[H56C44N8O4]
loop_
_atom_type_symbol
_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 [9.4060]
_cell_length_b [8.8436]
_cell_length_c [12.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11N2O]
_chemical_formula_sum '[H56 C44 N8 O4]'
_cell_volume [992.9317]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0364 0.5132 0.2521 1.0
H H1 4 0.0505 0.5759 0.5936 1.0
H H2 4 0.0785 0.6318 0.9373 0.105
H H3 4 0.0791 0.2071 0.3562 1.0
H H4 4 0.0987 0.6501 0.0676 0.105
H H5 4 0.1338 0.7220 0.9114 0.895
H H6 4 0.1649 0.6326 0.0830 0.895
H H7 4 0.1650 0.5099 0.0163 0.105
H H8 4 0.2339 0.5171 0.0103 0.895
H H9 4 0.2497 0.5811 0.4981 1.0
H H10 4 0.2560 0.7030 0.5000 0.105
H H11 4 0.2889 0.7404 0.3017 0.895
H H12 4 0.2949 0.6551 0.8478 0.105
H H13 4 0.3168 0.1082 0.8745 1.0
H H14 4 0.3186 0.5952 0.8485 0.895
H H15 4 0.3325 0.6320 0.0877 0.895
H H16 4 0.4052 0.5634 0.9353 0.105
H H17 4 0.4307 0.6286 0.3843 0.105
H H18 4 0.4664 0.2065 0.0159 0.105
H H19 4 0.4784 0.6521 0.4455 0.895
H H20 4 0.4861 0.5673 0.7256 1.0
H H21 4 0.4874 0.1795 0.5189 0.895
C C22 4 0.0464 0.0564 0.2295 1.0
C C23 4 0.0992 0.0021 0.1361 1.0
C C24 4 0.1139 0.1715 0.2941 1.0
C C25 4 0.1430 0.6160 0.0070 0.105
C C26 4 0.2223 0.0622 0.1060 1.0
C C27 4 0.2374 0.2336 0.2628 1.0
C C28 4 0.2400 0.6178 0.0402 0.895
C C29 4 0.2941 0.1817 0.1695 1.0
C C30 4 0.3216 0.7012 0.8692 0.895
C C31 4 0.3608 0.6618 0.9191 0.105
C C32 4 0.4240 0.2331 0.6665 1.0
C C33 4 0.4385 0.1360 0.7552 1.0
C C34 4 0.4767 0.7449 0.9179 0.895
C C35 4 0.4770 0.7240 0.4100 0.105
N N36 4 0.2226 0.7272 0.9482 0.895
N N37 4 0.2784 0.7010 0.0074 0.105
N N38 4 0.3262 0.1538 0.8123 1.0
O O39 4 0.2782 0.0089 0.0174 1.0
]
|
[0.571,0.503,0.558,0.453,0.595,0.407,0.376,0.446,0.425,0.418,0.433,0.416,0.506,0.555,0.485,0.606,0.294,0.39,0.461,0.588,1.0,0.904,0.794,0.605,0.583,0.566,0.516,0.515,0.507,0.479,0.449,0.408,0.386,0.384,0.382,0.374,0.367,0.351,0.349,0.346]
|
COD
|
2019052
|
C15H12FN3O5
|
data_[H48C60N12O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5445]
_cell_length_b [16.5768]
_cell_length_c [20.1630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15N3O5F]
_chemical_formula_sum '[H48 C60 N12 O20 F4]'
_cell_volume [1491.4936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0369 0.6127 0.6763 1.0
H H1 4 0.0894 0.1462 0.1642 1.0
H H2 4 0.1381 0.0108 0.4132 1.0
H H3 4 0.2133 0.6217 0.3112 1.0
H H4 4 0.2139 0.6346 0.3899 1.0
H H5 4 0.2256 0.0589 0.3104 1.0
H H6 4 0.2487 0.1581 0.4821 1.0
H H7 4 0.2794 0.1396 0.7097 1.0
H H8 4 0.4206 0.5613 0.5163 1.0
H H9 4 0.4278 0.6472 0.1085 1.0
H H10 4 0.4425 0.1939 0.9915 1.0
H H11 4 0.4773 0.0144 0.7505 1.0
C C12 4 0.0965 0.6151 0.3471 1.0
C C13 4 0.1400 0.0137 0.0998 1.0
C C14 4 0.1447 0.6291 0.6425 1.0
C C15 4 0.2167 0.5732 0.5973 1.0
C C16 4 0.2302 0.7095 0.6387 1.0
C C17 4 0.2601 0.5194 0.8889 1.0
C C18 4 0.3108 0.0090 0.3276 1.0
C C19 4 0.3227 0.6200 0.9818 1.0
C C20 4 0.3716 0.5993 0.5478 1.0
C C21 4 0.3866 0.5923 0.9154 1.0
C C22 4 0.3901 0.7364 0.5892 1.0
C C23 4 0.3947 0.1084 0.6845 1.0
C C24 4 0.4456 0.1351 0.6232 1.0
C C25 4 0.4546 0.6782 0.5433 1.0
C C26 4 0.4852 0.5348 0.7912 1.0
N N27 4 0.1415 0.7354 0.1873 1.0
N N28 4 0.4568 0.1600 0.4777 1.0
N N29 4 0.4958 0.6859 0.0856 1.0
O O30 4 0.0219 0.2395 0.7751 1.0
O O31 4 0.0258 0.5306 0.3534 1.0
O O32 4 0.0818 0.6055 0.9986 1.0
O O33 4 0.2191 0.0644 0.0636 1.0
O O34 4 0.2300 0.6646 0.1892 1.0
F F35 4 0.3303 0.2082 0.6012 1.0
]
|
[0.296,0.259,0.286,0.204,0.225,0.348,0.199,0.258,0.505,0.501,0.256,0.337,0.332,0.297,0.461,0.229,0.185,0.386,0.453,0.456,1.0,0.937,0.768,0.383,0.352,0.345,0.291,0.268,0.26,0.242,0.232,0.221,0.214,0.212,0.2,0.198,0.195,0.186,0.18,0.177]
|
COD
|
2236079
|
C16H12N2OS2
|
data_[H48C64S8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9290]
_cell_length_b [5.9086]
_cell_length_c [17.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16S2N2O]
_chemical_formula_sum '[H48 C64 S8 N8 O4]'
_cell_volume [1460.9038]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0804 0.0226 0.6946 1.0
H H1 4 0.0982 0.0083 0.4690 0.862
H H2 4 0.0991 0.6700 0.5421 1.0
H H3 4 0.1106 0.7027 0.7777 1.0
H H4 4 0.1581 0.1730 0.9100 0.862
H H5 4 0.1627 0.1727 0.8903 0.138
H H6 4 0.2538 0.1094 0.1640 1.0
H H7 4 0.2571 0.6222 0.8508 1.0
H H8 4 0.3233 0.1342 0.9662 0.138
H H9 4 0.3235 0.1485 0.9504 0.862
H H10 4 0.3706 0.5174 0.0197 0.138
H H11 4 0.3709 0.1249 0.2358 1.0
H H12 4 0.4212 0.7259 0.8962 1.0
H H13 4 0.4587 0.0297 0.1060 1.0
H H14 4 0.4851 0.7044 0.1859 1.0
C C15 4 0.1273 0.0719 0.1216 1.0
C C16 4 0.1416 0.5074 0.2247 1.0
C C17 4 0.1599 0.6985 0.2745 1.0
C C18 4 0.1622 0.0413 0.4790 0.862
C C19 4 0.1930 0.2330 0.4340 0.138
C C20 4 0.1959 0.2228 0.4457 0.862
C C21 4 0.2121 0.1373 0.7191 1.0
C C22 4 0.2293 0.5902 0.0285 0.862
C C23 4 0.2304 0.7136 0.5797 1.0
C C24 4 0.2407 0.5510 0.0410 0.138
C C25 4 0.2463 0.7454 0.3183 1.0
C C26 4 0.2840 0.2420 0.4700 0.138
C C27 4 0.2886 0.2380 0.4691 0.862
C C28 4 0.3038 0.0969 0.7667 1.0
C C29 4 0.3105 0.0460 0.5120 0.138
C C30 4 0.3202 0.5997 0.3162 1.0
C C31 4 0.3800 0.2422 0.7681 1.0
C C32 4 0.4099 0.6427 0.3632 1.0
C C33 4 0.4653 0.1952 0.8143 1.0
C C34 4 0.4811 0.0019 0.8621 1.0
S S35 4 0.0167 0.1323 0.1132 0.977
S S36 4 0.0380 0.2320 0.0790 0.023
S S37 4 0.1388 0.0360 0.4761 0.138
S S38 4 0.3355 0.0348 0.5345 0.862
N N39 4 0.1468 0.6116 0.5768 1.0
N N40 4 0.2013 0.1726 0.1669 1.0
O O41 4 0.3028 0.6410 0.6231 1.0
]
|
[0.431,0.415,0.206,0.747,0.351,0.594,0.323,0.396,0.365,0.357,0.313,0.264,0.266,0.292,0.399,0.924,0.922,0.517,0.601,0.583,1.0,0.883,0.689,0.334,0.327,0.311,0.305,0.295,0.295,0.254,0.251,0.231,0.224,0.216,0.216,0.209,0.175,0.171,0.17,0.166]
|
COD
|
2214445
|
C48H54Cd2Cl4N6O2
|
data_[Cd4H108C96N12Cl8O4]
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 [12.6360]
_cell_length_b [13.3620]
_cell_length_c [17.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH27C24N3Cl2O]
_chemical_formula_sum '[Cd4 H108 C96 N12 Cl8 O4]'
_cell_volume [2481.0058]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4696 0.0897 0.0699 1.0
H H1 4 0.0080 0.1764 0.1974 1.0
H H2 4 0.0123 0.1173 0.8406 1.0
H H3 4 0.0156 0.1810 0.3487 1.0
H H4 4 0.0378 0.2095 0.4857 1.0
H H5 4 0.0664 0.5230 0.2936 1.0
H H6 4 0.1153 0.6045 0.6039 1.0
H H7 4 0.1164 0.1077 0.6340 1.0
H H8 4 0.1347 0.7105 0.0008 1.0
H H9 4 0.1366 0.1902 0.1427 1.0
H H10 4 0.1808 0.6579 0.2829 1.0
H H11 4 0.2010 0.0002 0.0360 1.0
H H12 4 0.2072 0.1162 0.0494 1.0
H H13 4 0.2090 0.0705 0.5546 1.0
H H14 4 0.2232 0.5380 0.8496 1.0
H H15 4 0.2327 0.5568 0.9415 1.0
H H16 4 0.2399 0.1384 0.7876 1.0
H H17 4 0.3091 0.6939 0.9056 1.0
H H18 4 0.3317 0.0120 0.4395 1.0
H H19 4 0.3540 0.6055 0.6423 1.0
H H20 4 0.3554 0.1862 0.1883 1.0
H H21 4 0.3678 0.5635 0.7308 1.0
H H22 4 0.3891 0.1059 0.2638 1.0
H H23 4 0.4034 0.6705 0.1120 1.0
H H24 4 0.4071 0.6253 0.9022 1.0
H H25 4 0.4244 0.0511 0.6315 1.0
H H26 4 0.4559 0.1204 0.8645 1.0
H H27 4 0.4862 0.1834 0.4641 1.0
C C28 4 0.0146 0.5283 0.3160 1.0
C C29 4 0.0178 0.5549 0.6562 1.0
C C30 4 0.0300 0.1193 0.1788 1.0
C C31 4 0.0424 0.6985 0.0655 1.0
C C32 4 0.0559 0.6820 0.1486 1.0
C C33 4 0.0947 0.5472 0.6233 1.0
C C34 4 0.1074 0.1275 0.1461 1.0
C C35 4 0.1418 0.0440 0.1186 1.0
C C36 4 0.1441 0.6992 0.0566 1.0
C C37 4 0.1721 0.6670 0.2271 1.0
C C38 4 0.2036 0.1027 0.6645 1.0
C C39 4 0.2248 0.0526 0.0808 1.0
C C40 4 0.2585 0.0787 0.6174 1.0
C C41 4 0.2613 0.6822 0.1351 1.0
C C42 4 0.2763 0.6659 0.2195 1.0
C C43 4 0.2769 0.1194 0.7562 1.0
C C44 4 0.2801 0.5467 0.9140 1.0
C C45 4 0.3616 0.6349 0.9318 1.0
C C46 4 0.3876 0.0669 0.6638 1.0
C C47 4 0.3975 0.5563 0.6904 1.0
C C48 4 0.4044 0.1263 0.2175 1.0
C C49 4 0.4064 0.1078 0.8023 1.0
C C50 4 0.4589 0.6487 0.2392 1.0
C C51 4 0.4635 0.0778 0.7572 1.0
N N52 4 0.3639 0.0457 0.1491 1.0
N N53 4 0.3805 0.6727 0.1511 1.0
N N54 4 0.4026 0.6462 0.2843 1.0
Cl Cl55 4 0.3382 0.2332 0.9809 1.0
Cl Cl56 4 0.3558 0.5613 0.4601 1.0
O O57 4 0.4496 0.6511 0.0264 1.0
]
|
[0.374,0.423,0.259,0.401,0.35,0.231,0.2,0.395,0.296,0.346,0.3,0.093,0.343,0.411,0.468,0.565,0.52,0.321,0.099,0.35,1.0,0.834,0.813,0.731,0.619,0.611,0.608,0.595,0.549,0.541,0.518,0.51,0.503,0.49,0.437,0.376,0.362,0.35,0.343,0.336]
|
COD
|
2242177
|
C14H14BrN3O3
|
data_[H28C28Br2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1123]
_cell_length_b [7.7841]
_cell_length_c [13.3011]
_cell_angle_alpha [87.6040]
_cell_angle_beta [84.2990]
_cell_angle_gamma [72.4470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C14Br(NO)3]
_chemical_formula_sum '[H28 C28 Br2 N6 O6]'
_cell_volume [698.5723]
_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 0.0259 0.4090 0.6240 1.0
H H1 2 0.0276 0.2844 0.2811 1.0
H H2 2 0.0662 0.5442 0.7884 1.0
H H3 2 0.0757 0.2738 0.1610 1.0
H H4 2 0.1169 0.3542 0.9668 1.0
H H5 2 0.1230 0.9889 0.1558 1.0
H H6 2 0.1535 0.9332 0.6051 1.0
H H7 2 0.1840 0.2860 0.5776 1.0
H H8 2 0.2207 0.6601 0.5237 1.0
H H9 2 0.3300 0.4570 0.6853 1.0
H H10 2 0.3692 0.1512 0.3666 1.0
H H11 2 0.4320 0.1492 0.9367 1.0
H H12 2 0.4604 0.8800 0.2806 1.0
H H13 2 0.4720 0.2230 0.1810 1.0
C C14 2 0.0088 0.9614 0.1388 1.0
C C15 2 0.0260 0.6761 0.7839 1.0
C C16 2 0.0282 0.7996 0.0944 1.0
C C17 2 0.1337 0.2432 0.9347 1.0
C C18 2 0.1803 0.9134 0.8411 1.0
C C19 2 0.2022 0.7409 0.7924 1.0
C C20 2 0.2137 0.9225 0.5377 1.0
C C21 2 0.2557 0.7580 0.4905 1.0
C C22 2 0.3202 0.1216 0.9163 1.0
C C23 2 0.3417 0.0494 0.3993 1.0
C C24 2 0.3461 0.9597 0.8686 1.0
C C25 2 0.3502 0.7405 0.3933 1.0
C C26 2 0.3915 0.5662 0.3393 1.0
C C27 2 0.3949 0.8886 0.3468 1.0
Br Br28 2 0.2843 0.6287 0.0716 1.0
N N29 2 0.2534 0.0677 0.4935 1.0
N N30 2 0.3809 0.6565 0.7572 1.0
N N31 2 0.4214 0.4971 0.7065 1.0
O O32 2 0.1501 0.3754 0.6161 1.0
O O33 2 0.2642 0.4902 0.3371 1.0
O O34 2 0.4648 0.1472 0.1497 1.0
]
|
[0.262,0.352,0.33,0.317,0.256,0.481,0.263,0.545,0.165,0.311,0.293,0.423,0.546,0.352,0.394,0.212,0.979,0.445,0.344,0.346,1.0,0.325,0.315,0.304,0.263,0.248,0.219,0.208,0.202,0.195,0.193,0.19,0.186,0.184,0.177,0.175,0.172,0.168,0.165,0.164]
|
COD
|
2220257
|
C11H8Br3O7Re
|
data_[Re2H16C22Br6O14]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0900]
_cell_length_b [9.3790]
_cell_length_c [10.0100]
_cell_angle_alpha [109.5690]
_cell_angle_beta [94.2850]
_cell_angle_gamma [102.1330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReH8C11Br3O7]
_chemical_formula_sum '[Re2 H16 C22 Br6 O14]'
_cell_volume [776.3323]
_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
[
Re Re0 2 0.4577 0.4890 0.2466 1.0
H H1 2 0.0347 0.9070 0.6543 1.0
H H2 2 0.0974 0.8365 0.9024 1.0
H H3 2 0.1438 0.5913 0.8449 1.0
H H4 2 0.2448 0.8330 0.9920 1.0
H H5 2 0.2554 0.8302 0.3217 1.0
H H6 2 0.2572 0.8837 0.8583 1.0
H H7 2 0.2950 0.5990 0.6810 1.0
H H8 2 0.4060 0.6400 0.5750 1.0
C C9 2 0.1120 0.9568 0.6174 1.0
C C10 2 0.1514 0.8632 0.4909 1.0
C C11 2 0.1735 0.1137 0.6939 1.0
C C12 2 0.1962 0.8155 0.8974 1.0
C C13 2 0.2524 0.9079 0.4077 1.0
C C14 2 0.2872 0.3611 0.2851 1.0
C C15 2 0.2988 0.2213 0.6772 1.0
C C16 2 0.3196 0.5474 0.1380 1.0
C C17 2 0.3491 0.0514 0.4343 1.0
C C18 2 0.3852 0.1903 0.5557 1.0
C C19 2 0.4498 0.3092 0.0836 1.0
Br Br20 2 0.0488 0.6477 0.4229 1.0
Br Br21 2 0.0829 0.1949 0.8583 1.0
Br Br22 2 0.4658 0.0551 0.2852 1.0
O O23 2 0.1793 0.6493 0.8032 1.0
O O24 2 0.1799 0.2807 0.3040 1.0
O O25 2 0.2322 0.5842 0.0728 1.0
O O26 2 0.3428 0.3587 0.7724 1.0
O O27 2 0.3692 0.5548 0.6216 1.0
O O28 2 0.4470 0.1994 0.9843 1.0
O O29 2 0.4976 0.3042 0.5642 1.0
]
|
[0.322,0.357,0.281,0.251,0.515,0.463,0.255,0.225,0.284,0.519,0.431,0.6,0.67,0.68,0.735,0.398,0.426,0.805,0.573,0.749,1.0,0.557,0.489,0.425,0.377,0.32,0.309,0.292,0.28,0.276,0.274,0.271,0.265,0.265,0.262,0.243,0.24,0.238,0.237,0.234]
|
COD
|
2218222
|
C14H12I2O2
|
data_[H24C28I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8616]
_cell_length_b [7.7386]
_cell_length_c [13.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7IO]
_chemical_formula_sum '[H24 C28 I4 O4]'
_cell_volume [696.6654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0122 0.2483 0.5475 1.0
H H1 4 0.2213 0.6116 0.3847 1.0
H H2 4 0.3603 0.1507 0.6783 1.0
H H3 4 0.4270 0.5005 0.3278 1.0
H H4 4 0.4596 0.5277 0.1668 1.0
H H5 4 0.4676 0.1248 0.5927 1.0
C C6 4 0.1081 0.7010 0.4974 1.0
C C7 4 0.1417 0.7112 0.6015 1.0
C C8 4 0.2469 0.6179 0.4573 1.0
C C9 4 0.3157 0.6359 0.6675 1.0
C C10 4 0.4239 0.5431 0.5213 1.0
C C11 4 0.4542 0.5521 0.6269 1.0
C C12 4 0.4713 0.0953 0.6613 1.0
I I13 4 0.0601 0.1467 0.3405 1.0
O O14 4 0.3403 0.6521 0.7701 1.0
]
|
[0.273,0.388,0.451,0.581,0.509,0.593,0.398,0.523,0.521,0.609,0.516,0.637,0.499,0.259,0.665,0.756,0.45,0.49,0.454,0.69,1.0,0.947,0.882,0.846,0.831,0.825,0.802,0.76,0.749,0.737,0.737,0.737,0.728,0.724,0.706,0.691,0.675,0.664,0.657,0.618]
|
COD
|
2230867
|
C16H12FNO3
|
data_[H96C128N8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1575]
_cell_length_b [21.3060]
_cell_length_c [17.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C16NO3F]
_chemical_formula_sum '[H96 C128 N8 O24 F8]'
_cell_volume [2711.2565]
_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 0.0202 0.0857 0.8458 1.0
H H1 8 0.0505 0.7236 0.0884 1.0
H H2 8 0.0675 0.7388 0.7866 1.0
H H3 8 0.0683 0.0709 0.9299 1.0
H H4 8 0.0732 0.5791 0.9607 1.0
H H5 8 0.0795 0.7043 0.5755 1.0
H H6 8 0.1337 0.0597 0.7177 1.0
H H7 8 0.1745 0.1482 0.5421 1.0
H H8 8 0.1840 0.0060 0.6048 1.0
H H9 8 0.1892 0.1687 0.7890 1.0
H H10 8 0.1979 0.7471 0.0296 1.0
H H11 8 0.2013 0.1536 0.2157 1.0
C C12 8 0.0678 0.7064 0.8217 1.0
C C13 8 0.0725 0.6111 0.9253 1.0
C C14 8 0.0766 0.1527 0.5760 1.0
C C15 8 0.0783 0.2005 0.6280 1.0
C C16 8 0.1181 0.0710 0.8791 1.0
C C17 8 0.1406 0.7444 0.5773 1.0
C C18 8 0.1671 0.0175 0.7175 1.0
C C19 8 0.1884 0.5156 0.2835 1.0
C C20 8 0.1975 0.5148 0.1505 1.0
C C21 8 0.2057 0.5400 0.4083 1.0
C C22 8 0.2139 0.6645 0.8235 1.0
C C23 8 0.2198 0.6160 0.8755 1.0
C C24 8 0.2329 0.1112 0.2164 1.0
C C25 8 0.2373 0.5790 0.2832 1.0
C C26 8 0.2476 0.5771 0.1514 1.0
C C27 8 0.2478 0.5995 0.3618 1.0
N N28 8 0.1683 0.0067 0.8582 1.0
O O29 8 0.2065 0.5358 0.4766 1.0
O O30 8 0.2185 0.1504 0.3882 1.0
O O31 8 0.2189 0.2436 0.6348 1.0
F F32 8 0.2181 0.1060 0.0849 1.0
]
|
[0.755,0.374,0.225,0.923,0.921,0.391,0.404,0.4,0.579,0.297,0.444,0.316,0.222,0.256,0.431,0.292,0.553,0.571,0.278,0.29,1.0,0.896,0.885,0.647,0.585,0.547,0.535,0.515,0.472,0.441,0.436,0.435,0.377,0.374,0.359,0.34,0.292,0.285,0.259,0.242]
|
COD
|
2232750
|
C29H21BrF2O3
|
data_[H84C116Br4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6902]
_cell_length_b [20.3345]
_cell_length_c [13.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C29BrO3F2]
_chemical_formula_sum '[H84 C116 Br4 O12 F8]'
_cell_volume [2389.0464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0069 0.0932 0.7317 1.0
H H1 4 0.0273 0.6490 0.6238 1.0
H H2 4 0.0965 0.6454 0.2265 1.0
H H3 4 0.1212 0.1290 0.0604 1.0
H H4 4 0.1293 0.1413 0.6305 1.0
H H5 4 0.1512 0.7414 0.3517 1.0
H H6 4 0.1697 0.5601 0.1436 1.0
H H7 4 0.2602 0.2078 0.9582 1.0
H H8 4 0.2840 0.1274 0.5415 1.0
H H9 4 0.2859 0.1982 0.8487 1.0
H H10 4 0.2970 0.5160 0.0435 1.0
H H11 4 0.2975 0.7385 0.0366 1.0
H H12 4 0.3523 0.6613 0.9128 1.0
H H13 4 0.3588 0.5882 0.3638 1.0
H H14 4 0.3606 0.0658 0.2469 1.0
H H15 4 0.4109 0.5475 0.7248 1.0
H H16 4 0.4182 0.1866 0.9629 1.0
H H17 4 0.4671 0.1303 0.8284 1.0
H H18 4 0.4765 0.6112 0.9154 1.0
H H19 4 0.4892 0.6617 0.3134 1.0
H H20 4 0.4946 0.6861 0.8953 1.0
C C21 4 0.0006 0.1831 0.1246 1.0
C C22 4 0.0058 0.6053 0.0181 1.0
C C23 4 0.0074 0.1475 0.3066 1.0
C C24 4 0.0285 0.5873 0.8442 1.0
C C25 4 0.0370 0.1557 0.0420 1.0
C C26 4 0.0450 0.1154 0.5952 1.0
C C27 4 0.0515 0.6677 0.5683 1.0
C C28 4 0.0782 0.1308 0.4170 1.0
C C29 4 0.0873 0.1673 0.2438 1.0
C C30 4 0.1249 0.7226 0.4060 1.0
C C31 4 0.1341 0.5674 0.0680 1.0
C C32 4 0.1544 0.5505 0.8978 1.0
C C33 4 0.1725 0.7065 0.5936 1.0
C C34 4 0.2101 0.5404 0.0087 1.0
C C35 4 0.2131 0.7347 0.5165 1.0
C C36 4 0.2342 0.1366 0.4669 1.0
C C37 4 0.2431 0.1701 0.2932 1.0
C C38 4 0.3079 0.0051 0.8881 1.0
C C39 4 0.3120 0.1824 0.9226 1.0
C C40 4 0.3138 0.1561 0.4051 1.0
C C41 4 0.3392 0.1929 0.2319 1.0
C C42 4 0.3436 0.0711 0.8808 1.0
C C43 4 0.3813 0.5444 0.3566 1.0
C C44 4 0.4280 0.0806 0.2174 1.0
C C45 4 0.4373 0.1453 0.2088 1.0
C C46 4 0.4459 0.0865 0.8367 1.0
C C47 4 0.4580 0.6550 0.9338 1.0
C C48 4 0.4813 0.5364 0.6958 1.0
C C49 4 0.4885 0.5291 0.3141 1.0
Br Br50 4 0.1589 0.5170 0.4406 1.0
O O51 4 0.2702 0.1152 0.9196 1.0
O O52 4 0.3339 0.2497 0.2014 1.0
O O53 4 0.4669 0.1649 0.4502 1.0
F F54 4 0.2276 0.5229 0.8378 1.0
F F55 4 0.2587 0.7180 0.7026 1.0
]
|
[0.181,0.223,0.389,0.217,0.453,0.338,0.464,0.415,0.181,0.498,0.316,0.301,0.4,0.344,0.458,0.403,0.225,0.348,0.377,0.553,1.0,0.653,0.482,0.463,0.357,0.354,0.34,0.296,0.268,0.222,0.214,0.206,0.196,0.186,0.179,0.173,0.17,0.15,0.146,0.144]
|
COD
|
2202478
|
C6H14N2O10
|
data_[H14C6N2O10]
loop_
_atom_type_symbol
_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 [4.7309]
_cell_length_b [7.8835]
_cell_length_c [8.0592]
_cell_angle_alpha [65.1800]
_cell_angle_beta [86.1430]
_cell_angle_gamma [85.9950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C3NO5]
_chemical_formula_sum '[H14 C6 N2 O10]'
_cell_volume [271.9070]
_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 0.0150 0.6090 0.6760 1.0
H H1 2 0.1210 0.2070 0.1670 1.0
H H2 2 0.1280 0.5240 0.8280 1.0
H H3 2 0.2113 0.8160 0.0666 1.0
H H4 2 0.2514 0.1426 0.8097 1.0
H H5 2 0.3740 0.5500 0.1460 1.0
H H6 2 0.4506 0.8718 0.7819 1.0
C C7 2 0.4232 0.8034 0.0627 1.0
C C8 2 0.4621 0.0855 0.1334 1.0
C C9 2 0.4625 0.1227 0.8103 1.0
N N10 2 0.4159 0.7744 0.3825 1.0
O O11 2 0.0215 0.4184 0.2150 1.0
O O12 2 0.1624 0.1077 0.1472 1.0
O O13 2 0.1944 0.6928 0.4063 1.0
O O14 2 0.4568 0.2175 0.4930 1.0
O O15 2 0.4895 0.3876 0.8834 1.0
]
|
[0.296,0.416,0.246,0.41,0.58,0.357,0.566,0.387,0.313,0.382,0.426,0.481,0.357,0.379,0.458,0.472,0.488,0.522,0.857,0.244,1.0,0.853,0.8,0.794,0.742,0.736,0.732,0.699,0.613,0.472,0.467,0.454,0.448,0.446,0.434,0.429,0.399,0.369,0.359,0.355]
|
COD
|
2010792
|
C14H19IN2O8
|
data_[H38C28I2N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.7480]
_cell_length_b [10.4660]
_cell_length_c [12.5550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C14I(NO4)2]
_chemical_formula_sum '[H38 C28 I2 N4 O16]'
_cell_volume [885.9394]
_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 0.0069 0.3605 0.9391 1.0
H H1 2 0.0094 0.1946 0.5517 1.0
H H2 2 0.0175 0.5950 0.0527 1.0
H H3 2 0.0449 0.2551 0.3577 1.0
H H4 2 0.0479 0.1638 0.7274 1.0
H H5 2 0.0817 0.9702 0.9055 1.0
H H6 2 0.0980 0.4560 0.6750 1.0
H H7 2 0.1066 0.4862 0.8970 1.0
H H8 2 0.1490 0.4766 0.0850 1.0
H H9 2 0.2286 0.1512 0.5302 1.0
H H10 2 0.2360 0.9330 0.3710 1.0
H H11 2 0.2672 0.3673 0.5306 1.0
H H12 2 0.3148 0.3235 0.2339 1.0
H H13 2 0.3230 0.7637 0.3099 1.0
H H14 2 0.3848 0.3855 0.7284 1.0
H H15 2 0.4020 0.1260 0.3550 1.0
H H16 2 0.4196 0.7379 0.4239 1.0
H H17 2 0.4827 0.9946 0.7326 1.0
H H18 2 0.4965 0.0908 0.1743 1.0
C C19 2 0.0022 0.4531 0.9401 1.0
C C20 2 0.0237 0.5033 0.0535 1.0
C C21 2 0.0271 0.9295 0.6669 1.0
C C22 2 0.1459 0.1965 0.5791 1.0
C C23 2 0.1645 0.1415 0.6873 1.0
C C24 2 0.1980 0.1229 0.1259 1.0
C C25 2 0.2170 0.3316 0.5964 1.0
C C26 2 0.2316 0.7403 0.6841 1.0
C C27 2 0.3735 0.9433 0.7151 1.0
C C28 2 0.3831 0.3133 0.6787 1.0
C C29 2 0.3966 0.8167 0.7163 1.0
C C30 2 0.4084 0.2547 0.2528 1.0
C C31 2 0.4137 0.1655 0.1570 1.0
C C32 2 0.4137 0.7976 0.3648 1.0
I I33 2 0.4821 0.7602 0.9807 1.0
N N34 2 0.0555 0.8015 0.6615 1.0
N N35 2 0.1948 0.0013 0.6890 1.0
O O36 2 0.0577 0.4034 0.6309 1.0
O O37 2 0.0584 0.1941 0.1303 1.0
O O38 2 0.1324 0.4784 0.3499 1.0
O O39 2 0.1990 0.0011 0.1003 1.0
O O40 2 0.2402 0.6216 0.6782 1.0
O O41 2 0.3284 0.1857 0.3382 1.0
O O42 2 0.3356 0.1983 0.7352 1.0
O O43 2 0.3449 0.9175 0.3996 1.0
]
|
[0.236,0.328,0.344,0.239,0.333,0.307,0.163,0.219,0.25,0.283,0.188,0.301,0.49,0.419,0.303,0.362,0.35,0.426,0.52,0.433,1.0,0.576,0.53,0.46,0.387,0.384,0.342,0.307,0.282,0.274,0.267,0.231,0.208,0.206,0.186,0.185,0.184,0.179,0.17,0.165]
|
COD
|
2104339
|
CaO3Te
|
data_[Ca18Te18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2491]
_cell_length_b [11.3482]
_cell_length_c [13.9980]
_cell_angle_alpha [78.4692]
_cell_angle_beta [85.9638]
_cell_angle_gamma [72.7620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca18 Te18 O54]'
_cell_volume [1523.4675]
_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
[
Ca Ca0 2 0.0672 0.1413 0.4062 1.0
Ca Ca1 2 0.0813 0.6304 0.4284 1.0
Ca Ca2 2 0.1182 0.0415 0.6770 1.0
Ca Ca3 2 0.1881 0.9625 0.9777 1.0
Ca Ca4 2 0.2448 0.4200 0.2582 1.0
Ca Ca5 2 0.2769 0.8810 0.2409 1.0
Ca Ca6 2 0.3957 0.6323 0.0772 1.0
Ca Ca7 2 0.4318 0.1321 0.0741 1.0
Ca Ca8 2 0.4617 0.0650 0.3509 1.0
Te Te9 2 0.0311 0.7365 0.1423 1.0
Te Te10 2 0.0580 0.1788 0.1358 1.0
Te Te11 2 0.1150 0.5574 0.6767 1.0
Te Te12 2 0.2171 0.4772 0.9734 1.0
Te Te13 2 0.2531 0.8467 0.4750 1.0
Te Te14 2 0.2944 0.2546 0.5240 1.0
Te Te15 2 0.3880 0.7403 0.8019 1.0
Te Te16 2 0.3947 0.1678 0.8333 1.0
Te Te17 2 0.4657 0.5397 0.3564 1.0
O O18 2 0.0045 0.8935 0.9525 1.0
O O19 2 0.0087 0.0953 0.2539 1.0
O O20 2 0.0495 0.3495 0.2794 1.0
O O21 2 0.0655 0.4898 0.5821 1.0
O O22 2 0.0743 0.6295 0.2621 1.0
O O23 2 0.0959 0.1227 0.8197 1.0
O O24 2 0.1216 0.9513 0.5431 1.0
O O25 2 0.1309 0.2151 0.5478 1.0
O O26 2 0.1356 0.8222 0.3876 1.0
O O27 2 0.1470 0.6919 0.5884 1.0
O O28 2 0.1872 0.7949 0.1252 1.0
O O29 2 0.2108 0.5215 0.0947 1.0
O O30 2 0.2339 0.0735 0.1325 1.0
O O31 2 0.2556 0.3055 0.9995 1.0
O O32 2 0.2790 0.9837 0.3811 1.0
O O33 2 0.3012 0.2538 0.3934 1.0
O O34 2 0.3086 0.5129 0.4160 1.0
O O35 2 0.3261 0.8934 0.7175 1.0
O O36 2 0.3524 0.7897 0.9235 1.0
O O37 2 0.3554 0.0994 0.5972 0.379
O O38 2 0.3662 0.0519 0.9412 1.0
O O39 2 0.3872 0.5019 0.9441 1.0
O O40 2 0.4271 0.5158 0.2368 1.0
O O41 2 0.4277 0.0940 0.5319 0.621
O O42 2 0.4310 0.2531 0.2042 1.0
O O43 2 0.4346 0.7122 0.3350 1.0
O O44 2 0.4695 0.7957 0.1069 1.0
O O45 2 0.4837 0.9556 0.2240 1.0
]
|
[0.643,0.63,0.323,0.335,0.443,0.185,0.98,0.971,0.494,0.409,0.716,0.428,0.679,0.652,0.374,0.597,0.949,0.44,0.392,0.43,1.0,0.996,0.962,0.789,0.7,0.664,0.647,0.578,0.557,0.499,0.476,0.465,0.46,0.411,0.403,0.392,0.352,0.316,0.245,0.243]
|
COD
|
2211236
|
C24H22BrClN4O3
|
data_[H88C96Br4N16Cl4O12]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [9.0680]
_cell_length_b [16.7840]
_cell_length_c [16.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C24BrN4ClO3]
_chemical_formula_sum '[H88 C96 Br4 N16 Cl4 O12]'
_cell_volume [2353.9848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0276 0.6474 0.1498 1.0
H H1 4 0.0456 0.6648 0.0582 1.0
H H2 4 0.1084 0.6734 0.4971 1.0
H H3 4 0.1301 0.5804 0.3468 1.0
H H4 4 0.1370 0.5829 0.5207 1.0
H H5 4 0.1489 0.2499 0.1403 1.0
H H6 4 0.1700 0.2397 0.8221 1.0
H H7 4 0.1854 0.6478 0.5934 1.0
H H8 4 0.1884 0.6730 0.1408 1.0
H H9 4 0.1902 0.1849 0.9603 1.0
H H10 4 0.2044 0.1797 0.2741 1.0
H H11 4 0.2046 0.0559 0.9158 1.0
H H12 4 0.2136 0.6078 0.2795 1.0
H H13 4 0.2209 0.5715 0.0051 1.0
H H14 4 0.2348 0.1297 0.0421 1.0
H H15 4 0.2731 0.2209 0.0517 1.0
H H16 4 0.3216 0.5261 0.6319 1.0
H H17 4 0.3455 0.7368 0.3962 1.0
H H18 4 0.3566 0.5469 0.8004 1.0
H H19 4 0.3702 0.1714 0.7819 1.0
H H20 4 0.4046 0.2481 0.2339 1.0
H H21 4 0.4857 0.6594 0.8687 1.0
C C22 4 0.0573 0.5165 0.7445 1.0
C C23 4 0.0690 0.6473 0.8234 1.0
C C24 4 0.0957 0.6434 0.1145 1.0
C C25 4 0.1086 0.0027 0.6605 1.0
C C26 4 0.1360 0.5565 0.1063 1.0
C C27 4 0.1380 0.0818 0.6435 1.0
C C28 4 0.1448 0.5825 0.7994 1.0
C C29 4 0.1711 0.2185 0.6934 1.0
C C30 4 0.1769 0.6359 0.5342 1.0
C C31 4 0.1787 0.5617 0.3045 1.0
C C32 4 0.2010 0.5339 0.0426 1.0
C C33 4 0.2053 0.2374 0.2763 1.0
C C34 4 0.2354 0.0449 0.5358 1.0
C C35 4 0.2655 0.1751 0.0151 1.0
C C36 4 0.2938 0.7168 0.8727 1.0
C C37 4 0.2998 0.0498 0.9058 1.0
C C38 4 0.3020 0.5884 0.8157 1.0
C C39 4 0.3164 0.5098 0.3490 1.0
C C40 4 0.3295 0.2200 0.7511 1.0
C C41 4 0.3788 0.6557 0.8548 1.0
C C42 4 0.4169 0.5327 0.6221 1.0
C C43 4 0.4187 0.1000 0.9476 1.0
C C44 4 0.4363 0.5904 0.5663 1.0
C C45 4 0.4587 0.5161 0.3360 1.0
Br Br46 4 0.4986 0.5942 0.2597 1.0
N N47 4 0.0640 0.5169 0.2355 1.0
N N48 4 0.0908 0.1439 0.6890 1.0
N N49 4 0.1413 0.7142 0.8584 1.0
N N50 4 0.2026 0.1033 0.5827 1.0
Cl Cl51 4 0.3234 0.0749 0.4587 1.0
O O52 4 0.0942 0.0047 0.1805 1.0
O O53 4 0.3243 0.6411 0.5215 1.0
O O54 4 0.4100 0.1601 0.0024 1.0
]
|
[0.255,0.261,0.229,0.361,0.304,0.261,0.312,0.244,0.462,0.389,0.569,0.2,0.274,0.217,0.312,0.262,0.449,0.533,0.344,0.433,1.0,0.675,0.486,0.409,0.36,0.359,0.306,0.272,0.253,0.23,0.23,0.217,0.2,0.197,0.184,0.181,0.179,0.172,0.171,0.165]
|
COD
|
2214153
|
C7H7Cl2NO2S
|
data_[H14C14S2N2Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1920]
_cell_length_b [8.4520]
_cell_length_c [11.0310]
_cell_angle_alpha [79.7200]
_cell_angle_beta [89.7200]
_cell_angle_gamma [84.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7SN(ClO)2]
_chemical_formula_sum '[H14 C14 S2 N2 Cl4 O4]'
_cell_volume [474.3774]
_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 0.1050 0.5810 0.0828 1.0
H H1 2 0.1626 0.5598 0.4008 1.0
H H2 2 0.1904 0.1333 0.2601 1.0
H H3 2 0.3441 0.2355 0.1562 1.0
H H4 2 0.3692 0.2599 0.2931 1.0
H H5 2 0.4258 0.7106 0.4933 1.0
H H6 2 0.4471 0.7416 0.0718 1.0
C C7 2 0.2536 0.2368 0.2322 1.0
C C8 2 0.2715 0.6270 0.3533 1.0
C C9 2 0.2776 0.6371 0.2260 1.0
C C10 2 0.4051 0.1721 0.7879 1.0
C C11 2 0.4103 0.1813 0.6608 1.0
C C12 2 0.4287 0.7178 0.4082 1.0
C C13 2 0.4409 0.7364 0.1567 1.0
S S14 2 0.0070 0.6143 0.7914 1.0
N N15 2 0.1139 0.5562 0.1604 1.0
Cl Cl16 2 0.2097 0.0457 0.8791 1.0
Cl Cl17 2 0.2231 0.0642 0.5896 1.0
O O18 2 0.1291 0.6106 0.6764 1.0
O O19 2 0.1591 0.6379 0.8937 1.0
]
|
[0.32,0.242,0.294,0.259,0.333,0.556,0.463,0.508,0.239,0.234,0.445,0.581,0.319,0.181,0.437,0.334,0.367,0.415,0.36,0.544,1.0,0.678,0.309,0.298,0.284,0.258,0.24,0.237,0.214,0.211,0.2,0.197,0.194,0.191,0.188,0.187,0.156,0.148,0.145,0.142]
|
COD
|
2206637
|
C20H16Br2
|
data_[H16C20Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4286]
_cell_length_b [7.4756]
_cell_length_c [12.4664]
_cell_angle_alpha [96.0320]
_cell_angle_beta [98.3470]
_cell_angle_gamma [96.1550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10Br]
_chemical_formula_sum '[H16 C20 Br2]'
_cell_volume [402.9272]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0179 0.0903 0.2912 1.0
H H1 2 0.0464 0.4039 0.8479 1.0
H H2 2 0.0685 0.5057 0.2593 1.0
H H3 2 0.0722 0.1029 0.5786 1.0
H H4 2 0.2835 0.9613 0.8824 1.0
H H5 2 0.3256 0.7964 0.0771 1.0
H H6 2 0.4333 0.6352 0.6716 1.0
H H7 2 0.4892 0.8124 0.5318 1.0
C C8 2 0.1314 0.5490 0.1925 1.0
C C9 2 0.1406 0.0091 0.7263 1.0
C C10 2 0.1943 0.1251 0.6490 1.0
C C11 2 0.3194 0.0393 0.8289 1.0
C C12 2 0.3932 0.6977 0.2237 1.0
C C13 2 0.4236 0.2732 0.6724 1.0
C C14 2 0.4493 0.8159 0.1472 1.0
C C15 2 0.4607 0.5797 0.6021 1.0
C C16 2 0.4676 0.3914 0.5853 1.0
C C17 2 0.4934 0.6853 0.5184 1.0
Br Br18 2 0.2511 0.3445 0.1002 1.0
]
|
[0.299,0.274,0.368,0.34,0.262,0.222,0.249,0.505,0.296,0.308,0.257,0.268,0.386,0.406,0.521,0.375,0.588,0.399,0.305,0.529,1.0,0.922,0.786,0.715,0.665,0.653,0.646,0.617,0.576,0.57,0.55,0.548,0.539,0.538,0.503,0.489,0.475,0.465,0.463,0.462]
|
COD
|
2213342
|
C24H20FN3O3
|
data_[H80C96N12O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1430]
_cell_length_b [8.1850]
_cell_length_c [24.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C24N3O3F]
_chemical_formula_sum '[H80 C96 N12 O12 F4]'
_cell_volume [2081.3492]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0073 0.5947 0.6890 1.0
H H1 4 0.0254 0.1287 0.3056 1.0
H H2 4 0.0505 0.0596 0.4727 1.0
H H3 4 0.0846 0.6041 0.5931 1.0
H H4 4 0.1210 0.7323 0.3718 1.0
H H5 4 0.1400 0.0643 0.0348 1.0
H H6 4 0.1421 0.0389 0.7581 1.0
H H7 4 0.1747 0.1450 0.2543 1.0
H H8 4 0.1887 0.6500 0.1328 1.0
H H9 4 0.1890 0.1082 0.1944 1.0
H H10 4 0.2256 0.2095 0.4893 1.0
H H11 4 0.2949 0.1363 0.6471 1.0
H H12 4 0.2982 0.6193 0.8888 1.0
H H13 4 0.3043 0.5058 0.5179 1.0
H H14 4 0.3086 0.1053 0.2629 1.0
H H15 4 0.3575 0.0866 0.8305 1.0
H H16 4 0.3589 0.5064 0.1966 1.0
H H17 4 0.4252 0.5630 0.3751 1.0
H H18 4 0.4411 0.5695 0.8454 1.0
H H19 4 0.4512 0.5215 0.3192 1.0
C C20 4 0.0561 0.6717 0.2171 1.0
C C21 4 0.0719 0.6158 0.9207 1.0
C C22 4 0.0761 0.6629 0.7129 1.0
C C23 4 0.1006 0.0246 0.4558 1.0
C C24 4 0.1428 0.6716 0.8955 1.0
C C25 4 0.1500 0.6344 0.5857 1.0
C C26 4 0.1567 0.5713 0.2548 1.0
C C27 4 0.1835 0.5332 0.5512 1.0
C C28 4 0.1982 0.5981 0.7441 1.0
C C29 4 0.2052 0.1133 0.4657 1.0
C C30 4 0.2125 0.7185 0.1098 1.0
C C31 4 0.2195 0.0814 0.2384 1.0
C C32 4 0.2484 0.5828 0.9057 1.0
C C33 4 0.2797 0.6313 0.2882 1.0
C C34 4 0.2799 0.0607 0.4410 1.0
C C35 4 0.2813 0.5755 0.5409 1.0
C C36 4 0.2979 0.7029 0.7812 1.0
C C37 4 0.3109 0.6751 0.0991 1.0
C C38 4 0.3462 0.7222 0.5646 1.0
C C39 4 0.3680 0.0645 0.6669 1.0
C C40 4 0.3882 0.5224 0.3322 1.0
C C41 4 0.3921 0.1553 0.4526 1.0
C C42 4 0.4498 0.7369 0.0529 1.0
C C43 4 0.4872 0.1637 0.7017 1.0
N N44 4 0.4227 0.6340 0.8138 1.0
N N45 4 0.4346 0.2251 0.9937 1.0
N N46 4 0.4611 0.1261 0.4224 1.0
O O47 4 0.3749 0.5311 0.1192 1.0
O O48 4 0.4592 0.6689 0.5096 1.0
O O49 4 0.4974 0.2368 0.2419 1.0
F F50 4 0.0317 0.2016 0.5888 1.0
]
|
[0.278,0.265,0.283,0.152,0.206,0.278,0.203,0.313,0.368,0.438,0.239,0.32,0.307,0.239,0.667,0.278,0.129,0.307,0.094,0.25,1.0,0.7,0.673,0.531,0.522,0.521,0.511,0.502,0.488,0.485,0.466,0.448,0.447,0.378,0.334,0.321,0.315,0.28,0.264,0.246]
|
COD
|
1549628
|
C14H16N2NaO10RbS2
|
data_[Rb4Na4H64C56S8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
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 [Pnma]
_cell_length_a [14.2754]
_cell_length_b [6.5831]
_cell_length_c [21.5365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNaH16C14S2(NO5)2]
_chemical_formula_sum '[Rb4 Na4 H64 C56 S8 N8 O40]'
_cell_volume [2023.9224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1166 0.7500 0.4642 1.0
Na Na1 4 0.0694 0.2500 0.9923 1.0
H H2 8 0.0133 0.5610 0.9024 1.0
H H3 8 0.0572 0.5630 0.0921 1.0
H H4 8 0.2002 0.5530 0.9515 1.0
H H5 8 0.2148 0.5580 0.0098 1.0
H H6 4 0.0133 0.2500 0.8007 1.0
H H7 4 0.0192 0.7500 0.3064 1.0
H H8 4 0.0825 0.7500 0.7056 1.0
H H9 4 0.0861 0.2500 0.2177 1.0
H H10 4 0.1632 0.2500 0.1211 1.0
H H11 4 0.1666 0.2500 0.8365 1.0
H H12 4 0.1746 0.7500 0.6152 1.0
H H13 4 0.2069 0.7500 0.2669 1.0
C C14 4 0.0434 0.2500 0.7085 1.0
C C15 4 0.0633 0.2500 0.7717 1.0
C C16 4 0.1186 0.2500 0.6685 1.0
C C17 4 0.1489 0.7500 0.7081 1.0
C C18 4 0.1523 0.7500 0.8284 1.0
C C19 4 0.1525 0.2500 0.2151 1.0
C C20 4 0.1551 0.2500 0.7931 1.0
C C21 4 0.1942 0.7500 0.7647 1.0
C C22 4 0.1989 0.2500 0.1583 1.0
C C23 4 0.2040 0.7500 0.6548 1.0
C C24 4 0.2085 0.2500 0.2676 1.0
C C25 4 0.2104 0.2500 0.6890 1.0
C C26 4 0.2218 0.7500 0.1360 1.0
C C27 4 0.2303 0.2500 0.7522 1.0
S S28 4 0.1223 0.2500 0.5864 1.0
S S29 4 0.1773 0.2500 0.3468 1.0
N N30 4 0.2162 0.7500 0.8744 1.0
N N31 4 0.2357 0.2500 0.5797 1.0
O O32 8 0.0151 0.5008 0.0726 1.0
O O33 8 0.0824 0.0667 0.5613 1.0
O O34 8 0.1300 0.0638 0.3633 1.0
O O35 8 0.1998 0.0208 0.9815 1.0
O O36 4 0.0661 0.7500 0.8372 1.0
O O37 4 0.1358 0.7500 0.1427 1.0
]
|
[0.277,0.138,0.239,0.797,0.42,0.521,0.215,0.62,0.491,0.638,0.4,0.541,0.153,0.459,0.165,0.598,0.42,0.508,0.568,0.559,1.0,0.987,0.424,0.321,0.275,0.249,0.208,0.202,0.181,0.172,0.158,0.136,0.132,0.131,0.126,0.125,0.115,0.114,0.113,0.112]
|
COD
|
2210012
|
C9H9NO3
|
data_[H72C72N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0840]
_cell_length_b [16.0590]
_cell_length_c [11.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C9NO3]
_chemical_formula_sum '[H72 C72 N8 O24]'
_cell_volume [1621.1640]
_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 0.0292 0.1075 0.3377 1.0
H H1 8 0.0322 0.1380 0.1229 1.0
H H2 8 0.0361 0.5940 0.0299 1.0
H H3 8 0.0435 0.6605 0.8190 1.0
H H4 8 0.0976 0.1573 0.4493 1.0
H H5 8 0.1112 0.0572 0.6984 1.0
H H6 8 0.1845 0.0477 0.0510 1.0
H H7 8 0.1940 0.7334 0.2610 1.0
H H8 8 0.2280 0.7162 0.1290 1.0
C C9 8 0.0180 0.6468 0.7385 1.0
C C10 8 0.0289 0.1330 0.0378 1.0
C C11 8 0.0536 0.1045 0.4235 1.0
C C12 8 0.0747 0.6872 0.5181 1.0
C C13 8 0.0831 0.0824 0.7722 1.0
C C14 8 0.0886 0.6947 0.6509 1.0
C C15 8 0.1252 0.0748 0.9924 1.0
C C16 8 0.1497 0.0491 0.8735 1.0
C C17 8 0.2477 0.0213 0.3503 1.0
N N18 8 0.1813 0.7459 0.1853 1.0
O O19 8 0.1568 0.7334 0.4566 1.0
O O20 8 0.1575 0.0374 0.4434 1.0
O O21 8 0.2437 0.0609 0.2576 1.0
]
|
[0.256,0.304,0.574,0.421,0.645,0.876,0.395,0.556,0.372,0.766,0.265,0.637,0.697,0.731,0.685,0.452,0.905,0.975,0.593,0.761,1.0,0.768,0.726,0.439,0.429,0.388,0.356,0.349,0.339,0.333,0.321,0.321,0.312,0.308,0.307,0.299,0.299,0.293,0.282,0.282]
|
COD
|
2202106
|
C12H11N5O6S
|
data_[H22C24S2N10O12]
loop_
_atom_type_symbol
_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 [5.4700]
_cell_length_b [11.4130]
_cell_length_c [12.1310]
_cell_angle_alpha [80.4930]
_cell_angle_beta [79.8390]
_cell_angle_gamma [76.8960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C12SN5O6]
_chemical_formula_sum '[H22 C24 S2 N10 O12]'
_cell_volume [719.8230]
_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 0.0619 0.5391 0.1273 1.0
H H1 2 0.0984 0.6391 0.8066 1.0
H H2 2 0.1735 0.3908 0.4644 1.0
H H3 2 0.1836 0.9384 0.4648 1.0
H H4 2 0.2100 0.0090 0.9271 1.0
H H5 2 0.2393 0.4595 0.2117 1.0
H H6 2 0.2720 0.8008 0.8183 1.0
H H7 2 0.2804 0.2399 0.3497 1.0
H H8 2 0.3405 0.5572 0.1191 1.0
H H9 2 0.3942 0.9226 0.6172 1.0
H H10 2 0.3955 0.8011 0.1250 1.0
C C11 2 0.0251 0.6925 0.8591 1.0
C C12 2 0.1255 0.7894 0.8671 1.0
C C13 2 0.1844 0.1528 0.9925 1.0
C C14 2 0.1927 0.3215 0.0661 1.0
C C15 2 0.2332 0.4988 0.1356 1.0
C C16 2 0.3024 0.3240 0.4790 1.0
C C17 2 0.3139 0.8719 0.4781 1.0
C C18 2 0.3674 0.2345 0.4103 1.0
C C19 2 0.3774 0.7845 0.4065 1.0
C C20 2 0.4288 0.3148 0.5701 1.0
C C21 2 0.4402 0.8628 0.5696 1.0
C C22 2 0.4946 0.0624 0.8340 1.0
S S23 2 0.1883 0.8093 0.2954 1.0
N N24 2 0.0272 0.8686 0.9404 1.0
N N25 2 0.2875 0.0683 0.9189 1.0
N N26 2 0.2984 0.2442 0.9913 1.0
N N27 2 0.3395 0.4132 0.6413 1.0
N N28 2 0.3760 0.8432 0.1796 1.0
O O29 2 0.0080 0.0882 0.6841 1.0
O O30 2 0.1231 0.6987 0.2833 1.0
O O31 2 0.2421 0.5133 0.5969 1.0
O O32 2 0.3197 0.4097 0.0586 1.0
O O33 2 0.3624 0.3911 0.7406 1.0
O O34 2 0.4484 0.0193 0.2228 1.0
]
|
[0.27,0.314,0.325,0.263,0.37,0.285,0.215,0.255,0.506,0.437,0.114,0.178,0.254,0.278,0.553,0.437,0.191,0.657,0.502,0.291,1.0,0.568,0.478,0.467,0.301,0.271,0.174,0.173,0.172,0.171,0.171,0.168,0.162,0.145,0.144,0.138,0.135,0.132,0.125,0.124]
|
COD
|
2235843
|
C64H48Cu3N6O14
|
data_[Cu3H48C64N6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9183]
_cell_length_b [11.3348]
_cell_length_c [15.5534]
_cell_angle_alpha [85.4710]
_cell_angle_beta [75.8040]
_cell_angle_gamma [75.0070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3H48C64(N3O7)2]
_chemical_formula_sum '[Cu3 H48 C64 N6 O14]'
_cell_volume [1472.1451]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3662 0.5460 0.5579 1.0
Cu Cu1 1 0.0000 0.5000 0.0000 1.0
H H2 2 0.0084 0.1350 0.7361 1.0
H H3 2 0.0235 0.5243 0.6608 1.0
H H4 2 0.0332 0.8336 0.5312 1.0
H H5 2 0.0392 0.8791 0.7798 1.0
H H6 2 0.0705 0.3246 0.4957 1.0
H H7 2 0.0927 0.7456 0.3743 1.0
H H8 2 0.1354 0.9838 0.4130 1.0
H H9 2 0.1630 0.9095 0.1337 1.0
H H10 2 0.1829 0.2163 0.7942 1.0
H H11 2 0.1962 0.1893 0.1786 1.0
H H12 2 0.2170 0.6245 0.0573 1.0
H H13 2 0.2240 0.5075 0.8247 1.0
H H14 2 0.2558 0.7681 0.6793 1.0
H H15 2 0.2980 0.0309 0.7207 1.0
H H16 2 0.3160 0.3390 0.1152 1.0
H H17 2 0.3169 0.0601 0.0145 1.0
H H18 2 0.4112 0.9581 0.3812 1.0
H H19 2 0.4193 0.8615 0.7947 1.0
H H20 2 0.4278 0.8756 0.9404 1.0
H H21 2 0.4369 0.8334 0.1147 1.0
H H22 2 0.4603 0.2916 0.7765 1.0
H H23 2 0.4645 0.6631 0.0041 1.0
H H24 2 0.4651 0.5529 0.7621 1.0
H H25 2 0.4848 0.8829 0.5935 1.0
C C26 2 0.0264 0.5974 0.6856 1.0
C C27 2 0.0331 0.8063 0.7560 1.0
C C28 2 0.0792 0.1559 0.4565 1.0
C C29 2 0.1037 0.8337 0.2558 1.0
C C30 2 0.1051 0.2344 0.2191 1.0
C C31 2 0.1086 0.3417 0.2539 1.0
C C32 2 0.1407 0.2500 0.4724 1.0
C C33 2 0.1613 0.7396 0.6962 1.0
C C34 2 0.1636 0.7625 0.3211 1.0
C C35 2 0.1744 0.2772 0.9573 1.0
C C36 2 0.1786 0.0483 0.4232 1.0
C C37 2 0.2048 0.8601 0.1787 1.0
C C38 2 0.2334 0.1471 0.8244 1.0
C C39 2 0.2388 0.1566 0.9115 1.0
C C40 2 0.2534 0.3919 0.2356 1.0
C C41 2 0.2702 0.6069 0.9972 1.0
C C42 2 0.2737 0.5403 0.8614 1.0
C C43 2 0.3013 0.0368 0.7808 1.0
C C44 2 0.3041 0.2358 0.4544 1.0
C C45 2 0.3120 0.0550 0.9546 1.0
C C46 2 0.3260 0.7154 0.3101 1.0
C C47 2 0.3415 0.0330 0.4045 1.0
C C48 2 0.3666 0.8144 0.1674 1.0
C C49 2 0.3711 0.3377 0.4714 1.0
C C50 2 0.3730 0.9370 0.8244 1.0
C C51 2 0.3782 0.9455 0.9104 1.0
C C52 2 0.3904 0.6365 0.3810 1.0
C C53 2 0.4028 0.1274 0.4199 1.0
C C54 2 0.4166 0.6317 0.9657 1.0
C C55 2 0.4182 0.5656 0.8235 1.0
C C56 2 0.4277 0.7411 0.2323 1.0
C C57 2 0.4948 0.6105 0.8769 1.0
N N58 2 0.1596 0.6361 0.6605 1.0
N N59 2 0.1981 0.5589 0.9471 1.0
N N60 2 0.3565 0.3633 0.1534 1.0
O O61 2 0.0790 0.3596 0.9223 1.0
O O62 2 0.2143 0.2919 0.0259 1.0
O O63 2 0.2757 0.4518 0.2897 1.0
O O64 2 0.2817 0.4166 0.5268 1.0
O O65 2 0.2994 0.6435 0.4577 1.0
O O66 2 0.4691 0.4301 0.6402 1.0
O O67 2 0.4882 0.6640 0.5696 1.0
]
|
[0.236,0.48,0.09,0.204,0.19,0.294,0.131,0.26,0.16,0.221,0.434,0.203,0.418,0.388,0.315,0.283,0.448,0.457,0.339,0.261,1.0,0.44,0.428,0.335,0.324,0.32,0.287,0.266,0.251,0.25,0.246,0.239,0.235,0.224,0.221,0.215,0.208,0.202,0.196,0.191]
|
COD
|
2013742
|
C18H20ClCoN3O6S
|
data_[Co4H80C72S4N12Cl4O24]
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 [7.0148]
_cell_length_b [15.8960]
_cell_length_c [19.1036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20C18SN3ClO6]
_chemical_formula_sum '[Co4 H80 C72 S4 N12 Cl4 O24]'
_cell_volume [2059.0653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2433 0.1878 0.4269 1.0
H H1 4 0.0235 0.6931 0.9961 1.0
H H2 4 0.0266 0.5621 0.3631 1.0
H H3 4 0.0600 0.1036 0.5128 1.0
H H4 4 0.0678 0.6485 0.2255 1.0
H H5 4 0.1101 0.0379 0.3920 1.0
H H6 4 0.1257 0.0035 0.2442 1.0
H H7 4 0.2245 0.6301 0.8205 1.0
H H8 4 0.2291 0.7260 0.3250 1.0
H H9 4 0.2293 0.5435 0.4953 1.0
H H10 4 0.2543 0.1933 0.6466 1.0
H H11 4 0.3301 0.0388 0.3860 1.0
H H12 4 0.3375 0.2033 0.2338 1.0
H H13 4 0.3863 0.0463 0.0848 1.0
H H14 4 0.3961 0.1878 0.0627 1.0
H H15 4 0.4019 0.6824 0.9745 1.0
H H16 4 0.4043 0.7332 0.0918 1.0
H H17 4 0.4439 0.6217 0.6160 1.0
H H18 4 0.4699 0.1144 0.5418 1.0
H H19 4 0.4773 0.0184 0.7969 1.0
H H20 4 0.4792 0.6695 0.1461 1.0
C C21 4 0.0282 0.5039 0.3581 1.0
C C22 4 0.0311 0.1717 0.8427 1.0
C C23 4 0.0634 0.5309 0.7057 1.0
C C24 4 0.0647 0.7069 0.2225 1.0
C C25 4 0.0662 0.6203 0.7153 1.0
C C26 4 0.1283 0.0463 0.9187 1.0
C C27 4 0.1340 0.1340 0.9096 1.0
C C28 4 0.1620 0.6613 0.7799 1.0
C C29 4 0.1629 0.7466 0.7828 1.0
C C30 4 0.2283 0.0140 0.9866 1.0
C C31 4 0.3158 0.1789 0.6942 1.0
C C32 4 0.3234 0.0673 0.0393 1.0
C C33 4 0.3276 0.1526 0.0259 1.0
C C34 4 0.3587 0.0954 0.7129 1.0
C C35 4 0.3647 0.2406 0.7465 1.0
C C36 4 0.4487 0.0743 0.7842 1.0
C C37 4 0.4543 0.2196 0.8181 1.0
C C38 4 0.4959 0.1361 0.8363 1.0
S S39 4 0.3065 0.0162 0.6458 1.0
N N40 4 0.0332 0.2429 0.3390 1.0
N N41 4 0.2370 0.1863 0.9622 1.0
N N42 4 0.4891 0.2175 0.3732 1.0
Cl Cl43 4 0.1987 0.7139 0.4710 1.0
O O44 4 0.0428 0.1489 0.4840 1.0
O O45 4 0.1058 0.0319 0.6025 1.0
O O46 4 0.2149 0.0671 0.3817 1.0
O O47 4 0.3343 0.5634 0.1832 1.0
O O48 4 0.4507 0.0286 0.6029 1.0
O O49 4 0.4767 0.1522 0.5116 1.0
]
|
[0.321,0.302,0.284,0.288,0.225,0.123,0.2,0.581,0.458,0.247,0.511,0.466,0.479,0.575,0.264,0.484,0.158,0.484,0.237,0.248,1.0,0.993,0.821,0.586,0.505,0.425,0.419,0.413,0.37,0.365,0.352,0.343,0.337,0.318,0.315,0.307,0.305,0.299,0.291,0.28]
|
COD
|
2207988
|
C29H40Br2
|
data_[H320C232Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [18.7019]
_cell_length_b [18.7019]
_cell_length_c [16.2506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [H40C29Br2]
_chemical_formula_sum '[H320 C232 Br16]'
_cell_volume [5683.8271]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0003 0.6110 0.7941 1.0
H H1 8 0.0017 0.6090 0.9600 1.0
H H2 8 0.0071 0.1960 0.8253 1.0
H H3 8 0.0081 0.2866 0.3214 1.0
H H4 8 0.0099 0.2010 0.9235 1.0
H H5 8 0.0199 0.2893 0.4189 1.0
H H6 8 0.0228 0.6244 0.6529 1.0
H H7 8 0.0250 0.6224 0.1010 1.0
H H8 8 0.0285 0.8283 0.4277 1.0
H H9 8 0.0322 0.8305 0.3295 1.0
H H10 8 0.0421 0.8250 0.0706 1.0
H H11 8 0.0433 0.8202 0.1689 1.0
H H12 8 0.0469 0.0600 0.3258 1.0
H H13 8 0.0491 0.0603 0.4241 1.0
H H14 8 0.0509 0.1219 0.5761 1.0
H H15 8 0.0524 0.0712 0.9233 1.0
H H16 8 0.0525 0.2580 0.8688 1.0
H H17 8 0.0527 0.1211 0.6744 1.0
H H18 8 0.0530 0.2489 0.5771 1.0
H H19 8 0.0542 0.2484 0.6756 1.0
H H20 8 0.0549 0.0694 0.8249 1.0
H H21 8 0.0559 0.1006 0.1755 1.0
H H22 8 0.0572 0.0960 0.0773 1.0
H H23 8 0.0593 0.7158 0.3820 1.0
H H24 8 0.0624 0.8272 0.6786 1.0
H H25 8 0.0643 0.8243 0.5802 1.0
H H26 8 0.0876 0.2231 0.1684 1.0
H H27 8 0.0891 0.2183 0.0701 1.0
H H28 8 0.0952 0.1772 0.3235 1.0
H H29 8 0.0982 0.1776 0.4219 1.0
H H30 8 0.1312 0.1714 0.9226 1.0
H H31 8 0.1313 0.1702 0.8242 1.0
H H32 8 0.1367 0.8141 0.9233 1.0
H H33 8 0.1396 0.8161 0.8249 1.0
H H34 8 0.1649 0.1889 0.5751 1.0
H H35 8 0.1662 0.1887 0.6732 1.0
H H36 8 0.1988 0.2776 0.7990 1.0
H H37 8 0.2005 0.2810 0.4497 1.0
H H38 8 0.2165 0.2612 0.1719 1.0
H H39 8 0.2166 0.2598 0.0738 1.0
C C40 8 0.0051 0.8110 0.3768 1.0
C C41 8 0.0095 0.7307 0.3746 1.0
C C42 8 0.0323 0.8519 0.1218 1.0
C C43 8 0.0350 0.1479 0.6260 1.0
C C44 8 0.0372 0.2080 0.8727 1.0
C C45 8 0.0450 0.6289 0.7755 1.0
C C46 8 0.0462 0.8518 0.6280 1.0
C C47 8 0.0464 0.6274 0.9782 1.0
C C48 8 0.0467 0.1279 0.1244 1.0
C C49 8 0.0579 0.6370 0.6926 1.0
C C50 8 0.0599 0.6354 0.0613 1.0
C C51 8 0.0695 0.2219 0.6259 1.0
C C52 8 0.0712 0.1594 0.3738 1.0
C C53 8 0.0738 0.0778 0.3741 1.0
C C54 8 0.0809 0.9170 0.1252 1.0
C C55 8 0.0976 0.1910 0.1214 1.0
C C56 8 0.0981 0.6473 0.8321 1.0
C C57 8 0.0989 0.6464 0.9215 1.0
C C58 8 0.1019 0.1601 0.8736 1.0
C C59 8 0.1235 0.6640 0.6689 1.0
C C60 8 0.1256 0.6627 0.0857 1.0
C C61 8 0.1509 0.2165 0.6245 1.0
C C62 8 0.1640 0.6739 0.8051 1.0
C C63 8 0.1649 0.6736 0.9499 1.0
C C64 8 0.1679 0.8243 0.8755 1.0
C C65 8 0.1750 0.6812 0.0312 1.0
C C66 8 0.1777 0.6818 0.7208 1.0
C C67 8 0.1929 0.2878 0.6239 1.0
C C68 8 0.2267 0.2309 0.1234 1.0
Br Br69 8 0.1394 0.6728 0.5516 1.0
Br Br70 8 0.1416 0.6749 0.2005 1.0
]
|
[0.433,0.323,0.299,0.404,0.492,0.54,0.341,0.266,0.44,0.534,0.206,0.333,0.734,0.844,0.461,0.55,0.396,0.671,0.309,0.48,1.0,0.731,0.658,0.623,0.569,0.559,0.553,0.488,0.457,0.414,0.398,0.326,0.321,0.314,0.304,0.304,0.255,0.255,0.253,0.251]
|
COD
|
2218398
|
H8Na2O12S2Zn
|
data_[Na4Zn2H16S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5075]
_cell_length_b [8.2127]
_cell_length_c [11.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnH8(SO6)2]
_chemical_formula_sum '[Na4 Zn2 H16 S4 O24]'
_cell_volume [492.5406]
_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 4 0.1261 0.0717 0.3622 1.0
Zn Zn1 2 0.0000 0.0000 0.0000 1.0
H H2 4 0.2070 0.6230 0.3440 1.0
H H3 4 0.2130 0.7220 0.0320 1.0
H H4 4 0.2150 0.0320 0.8210 1.0
H H5 4 0.2990 0.7030 0.6341 1.0
S S6 4 0.3740 0.2116 0.6361 1.0
O O7 4 0.1247 0.5381 0.3367 1.0
O O8 4 0.1753 0.7144 0.5806 1.0
O O9 4 0.2085 0.0837 0.5787 1.0
O O10 4 0.3186 0.1313 0.0717 1.0
O O11 4 0.3516 0.2288 0.7677 1.0
O O12 4 0.3650 0.6704 0.8694 1.0
]
|
[0.302,0.38,0.62,0.678,0.665,0.233,0.475,0.613,0.515,0.802,0.947,0.44,0.945,0.304,0.876,0.772,0.499,0.967,0.674,0.477,1.0,0.978,0.866,0.585,0.585,0.584,0.547,0.542,0.465,0.445,0.439,0.437,0.431,0.429,0.425,0.424,0.392,0.376,0.374,0.365]
|
COD
|
2203849
|
C36H45Br3O6
|
data_[H90C72Br6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3280]
_cell_length_b [13.3930]
_cell_length_c [15.6940]
_cell_angle_alpha [76.9510]
_cell_angle_beta [75.1620]
_cell_angle_gamma [72.8940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C12BrO2]
_chemical_formula_sum '[H90 C72 Br6 O12]'
_cell_volume [1787.2451]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0045 0.8199 0.1402 0.805
H H1 2 0.0061 0.7050 0.5976 1.0
H H2 2 0.0138 0.6614 0.2466 1.0
H H3 2 0.0241 0.3620 0.5503 1.0
H H4 2 0.0248 0.9084 0.2810 1.0
H H5 2 0.0441 0.0493 0.3426 1.0
H H6 2 0.0481 0.7588 0.0592 0.805
H H7 2 0.0572 0.5905 0.1724 1.0
H H8 2 0.0671 0.7916 0.3310 1.0
H H9 2 0.1087 0.7387 0.0291 0.195
H H10 2 0.1175 0.2032 0.3587 1.0
H H11 2 0.1208 0.4889 0.3033 1.0
H H12 2 0.1336 0.8777 0.3492 1.0
H H13 2 0.1367 0.1862 0.2082 1.0
H H14 2 0.1536 0.5587 0.6200 1.0
H H15 2 0.1672 0.3567 0.5877 1.0
H H16 2 0.1775 0.7481 0.1823 0.195
H H17 2 0.1815 0.2833 0.5195 1.0
H H18 2 0.2027 0.4313 0.9811 1.0
H H19 2 0.2072 0.6651 0.5069 1.0
H H20 2 0.2077 0.0977 0.0857 1.0
H H21 2 0.2184 0.4648 0.6909 1.0
H H22 2 0.2218 0.4988 0.8368 1.0
H H23 2 0.2300 0.4736 0.0594 1.0
H H24 2 0.2399 0.7193 0.1831 0.805
H H25 2 0.2442 0.1212 0.9278 1.0
H H26 2 0.2520 0.7807 0.8284 1.0
H H27 2 0.2700 0.4885 0.2287 1.0
H H28 2 0.2716 0.6540 0.1058 0.805
H H29 2 0.2853 0.7352 0.0126 0.195
H H30 2 0.2970 0.6521 0.1457 0.195
H H31 2 0.3018 0.9075 0.7127 1.0
H H32 2 0.3090 0.2832 0.8856 1.0
H H33 2 0.3139 0.1738 0.0751 1.0
H H34 2 0.3180 0.5024 0.9615 1.0
H H35 2 0.3370 0.7073 0.4360 1.0
H H36 2 0.3483 0.7190 0.7501 1.0
H H37 2 0.3854 0.2029 0.3195 1.0
H H38 2 0.3874 0.8705 0.4406 1.0
H H39 2 0.3980 0.0240 0.3451 1.0
H H40 2 0.3988 0.0670 0.9600 1.0
H H41 2 0.4115 0.9015 0.7753 1.0
H H42 2 0.4161 0.3187 0.5295 1.0
H H43 2 0.4512 0.8802 0.1880 1.0
H H44 2 0.4592 0.2343 0.9237 1.0
H H45 2 0.4636 0.7603 0.2281 1.0
H H46 2 0.4670 0.4410 0.7196 1.0
H H47 2 0.4768 0.0002 0.5974 1.0
H H48 2 0.4969 0.1851 0.3845 1.0
C C49 2 0.0111 0.2427 0.3646 1.0
C C50 2 0.0176 0.7003 0.7273 1.0
C C51 2 0.0370 0.2907 0.1144 1.0
C C52 2 0.0433 0.9342 0.6134 1.0
C C53 2 0.0462 0.8648 0.3362 1.0
C C54 2 0.0629 0.2496 0.1993 1.0
C C55 2 0.0778 0.6150 0.8986 1.0
C C56 2 0.0892 0.8322 0.5904 1.0
C C57 2 0.0896 0.7852 0.0978 0.805
C C58 2 0.0992 0.6202 0.2086 1.0
C C59 2 0.1212 0.0097 0.5742 1.0
C C60 2 0.1229 0.6037 0.7414 1.0
C C61 2 0.1333 0.3519 0.5363 1.0
C C62 2 0.1507 0.5634 0.8275 1.0
C C63 2 0.1870 0.7515 0.0529 0.195
C C64 2 0.1871 0.5325 0.2657 1.0
C C65 2 0.1916 0.6928 0.1481 1.0
C C66 2 0.2112 0.5392 0.6673 1.0
C C67 2 0.2225 0.8072 0.5264 1.0
C C68 2 0.2230 0.4898 0.9976 1.0
C C69 2 0.2423 0.1578 0.0480 1.0
C C70 2 0.2504 0.9875 0.5056 1.0
C C71 2 0.2897 0.6987 0.4990 1.0
C C72 2 0.2996 0.8865 0.4845 1.0
C C73 2 0.3192 0.1324 0.9551 1.0
C C74 2 0.3243 0.4307 0.4371 1.0
C C75 2 0.3524 0.7633 0.7901 1.0
C C76 2 0.3601 0.5039 0.3613 1.0
C C77 2 0.3716 0.5536 0.6272 1.0
C C78 2 0.3897 0.2192 0.8945 1.0
C C79 2 0.3906 0.8633 0.7361 1.0
C C80 2 0.4077 0.6264 0.5511 1.0
C C81 2 0.4332 0.0515 0.3860 1.0
C C82 2 0.4400 0.3674 0.4791 1.0
C C83 2 0.4729 0.1540 0.3414 1.0
C C84 2 0.4775 0.1886 0.8030 1.0
C C85 2 0.4901 0.4898 0.6691 1.0
Br Br86 2 0.1332 0.8922 0.0808 0.195
Br Br87 2 0.2012 0.8875 0.0263 0.805
Br Br88 2 0.3446 0.1838 0.7313 1.0
Br Br89 2 0.4990 0.3146 0.1375 1.0
O O90 2 0.0820 0.1105 0.5941 1.0
O O91 2 0.1023 0.5818 0.9841 1.0
O O92 2 0.1151 0.2473 0.0391 1.0
O O93 2 0.1733 0.4311 0.4645 1.0
O O94 2 0.2478 0.5757 0.3202 1.0
O O95 2 0.3157 0.0687 0.4637 1.0
]
|
[0.312,0.27,0.264,0.224,0.237,0.251,0.179,0.332,0.282,0.282,0.296,0.268,0.187,0.461,0.255,0.307,0.247,0.236,0.231,0.212,1.0,0.807,0.584,0.584,0.559,0.53,0.495,0.441,0.437,0.435,0.407,0.382,0.339,0.338,0.334,0.331,0.327,0.319,0.316,0.291]
|
COD
|
2237707
|
C40H46N8NiO20
|
data_[Ni4H184C160N32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6230]
_cell_length_b [14.6260]
_cell_length_c [15.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH46C40(N2O5)4]
_chemical_formula_sum '[Ni4 H184 C160 N32 O80]'
_cell_volume [4527.3405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.4460 0.7500 1.0
H H1 8 0.0044 0.2120 0.6584 1.0
H H2 8 0.0218 0.3006 0.0367 1.0
H H3 8 0.0272 0.1284 0.1310 1.0
H H4 8 0.0366 0.0989 0.4224 1.0
H H5 8 0.0418 0.1441 0.7013 1.0
H H6 8 0.0564 0.3669 0.6109 1.0
H H7 8 0.0605 0.3667 0.1860 1.0
H H8 8 0.0606 0.0153 0.3020 1.0
H H9 8 0.0910 0.4852 0.9428 1.0
H H10 8 0.0991 0.4535 0.6023 1.0
H H11 8 0.1043 0.2989 0.3524 1.0
H H12 8 0.1132 0.0263 0.8213 1.0
H H13 8 0.1154 0.0233 0.5676 1.0
H H14 8 0.1175 0.2144 0.6217 1.0
H H15 8 0.1289 0.0602 0.2098 1.0
H H16 8 0.1324 0.0522 0.5005 1.0
H H17 8 0.1325 0.1892 0.8900 1.0
H H18 8 0.1568 0.1618 0.3999 1.0
H H19 8 0.1633 0.4238 0.3227 1.0
H H20 8 0.1700 0.3148 0.0923 1.0
H H21 8 0.2109 0.4824 0.5569 1.0
H H22 8 0.2213 0.4057 0.8096 1.0
H H23 8 0.2231 0.0845 0.6649 1.0
C C24 8 0.0040 0.3512 0.0591 1.0
C C25 8 0.0252 0.3883 0.1413 1.0
C C26 8 0.0582 0.4700 0.4289 1.0
C C27 8 0.0861 0.3934 0.5776 1.0
C C28 8 0.1018 0.3542 0.8169 1.0
C C29 8 0.1469 0.3352 0.5901 1.0
C C30 8 0.1502 0.2936 0.3589 1.0
C C31 8 0.1542 0.1473 0.1539 1.0
C C32 8 0.1667 0.3053 0.8460 1.0
C C33 8 0.1708 0.2173 0.8811 1.0
C C34 8 0.1807 0.2116 0.3865 1.0
C C35 8 0.1858 0.3693 0.3403 1.0
C C36 8 0.2110 0.2849 0.1080 1.0
C C37 8 0.2144 0.1966 0.1419 1.0
C C38 8 0.2161 0.2178 0.6260 1.0
C C39 8 0.2240 0.3473 0.8340 1.0
C C40 8 0.2315 0.1708 0.9029 1.0
C C41 8 0.2350 0.0732 0.9334 1.0
C C42 8 0.2470 0.1348 0.6525 1.0
C C43 8 0.2486 0.2070 0.3934 1.0
N N44 8 0.0139 0.4632 0.3516 1.0
N N45 8 0.0493 0.4038 0.4845 1.0
N N46 8 0.1504 0.2472 0.6144 1.0
N N47 8 0.2062 0.3653 0.5837 1.0
O O48 8 0.0070 0.0946 0.3736 1.0
O O49 8 0.0360 0.1763 0.6542 1.0
O O50 8 0.0503 0.3288 0.8409 1.0
O O51 8 0.0796 0.0247 0.7768 1.0
O O52 8 0.0984 0.1905 0.1294 1.0
O O53 8 0.0989 0.4227 0.7661 1.0
O O54 8 0.0992 0.0579 0.5235 1.0
O O55 8 0.1596 0.0697 0.1857 1.0
O O56 8 0.1820 0.0332 0.9333 1.0
O O57 8 0.2078 0.4629 0.0447 1.0
]
|
[0.291,0.263,0.333,0.296,0.457,0.197,0.479,0.365,0.596,0.611,0.511,0.258,0.366,0.376,0.951,0.647,0.633,0.336,0.423,0.337,1.0,0.832,0.707,0.529,0.425,0.416,0.377,0.293,0.286,0.275,0.264,0.219,0.215,0.212,0.208,0.204,0.203,0.186,0.181,0.174]
|
COD
|
2238485
|
C14H14INO4
|
data_[H28C28I2N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7994]
_cell_length_b [10.2797]
_cell_length_c [10.8056]
_cell_angle_alpha [116.8620]
_cell_angle_beta [103.9560]
_cell_angle_gamma [96.7800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C14INO4]
_chemical_formula_sum '[H28 C28 I2 N2 O8]'
_cell_volume [723.8013]
_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 0.0110 0.8854 0.0343 1.0
H H1 2 0.0385 0.1924 0.1403 1.0
H H2 2 0.0454 0.7234 0.9438 1.0
H H3 2 0.0636 0.9073 0.5310 1.0
H H4 2 0.1851 0.9481 0.7693 1.0
H H5 2 0.1942 0.5060 0.3664 1.0
H H6 2 0.2297 0.0621 0.3674 1.0
H H7 2 0.3350 0.8580 0.9200 1.0
H H8 2 0.3511 0.6496 0.0199 1.0
H H9 2 0.3710 0.0458 0.4910 1.0
H H10 2 0.4344 0.3393 0.9401 1.0
H H11 2 0.4454 0.1193 0.4050 1.0
H H12 2 0.4720 0.4750 0.7870 1.0
H H13 2 0.4966 0.8115 0.1121 1.0
C C14 2 0.0353 0.2110 0.0586 1.0
C C15 2 0.1156 0.8347 0.5466 1.0
C C16 2 0.1203 0.7038 0.4283 1.0
C C17 2 0.1876 0.8585 0.6879 1.0
C C18 2 0.1931 0.5952 0.4488 1.0
C C19 2 0.2638 0.7519 0.7119 1.0
C C20 2 0.2647 0.6170 0.5907 1.0
C C21 2 0.3198 0.3522 0.5056 1.0
C C22 2 0.3368 0.5066 0.6248 1.0
C C23 2 0.3418 0.2061 0.0836 1.0
C C24 2 0.3488 0.1091 0.4461 1.0
C C25 2 0.4269 0.5460 0.7645 1.0
C C26 2 0.4668 0.7043 0.8894 1.0
C C27 2 0.4703 0.7067 0.0334 1.0
I I28 2 0.0173 0.6705 0.2158 1.0
N N29 2 0.3278 0.7744 0.8528 1.0
O O30 2 0.2186 0.2838 0.0785 1.0
O O31 2 0.2882 0.3150 0.3777 1.0
O O32 2 0.3084 0.0793 0.0643 1.0
O O33 2 0.3491 0.2562 0.5560 1.0
]
|
[0.223,0.288,0.168,0.293,0.373,0.456,0.273,0.292,0.282,0.222,0.41,0.33,0.462,0.256,0.483,0.444,0.179,0.264,0.192,0.51,1.0,0.884,0.753,0.737,0.735,0.69,0.673,0.663,0.606,0.572,0.564,0.55,0.542,0.532,0.509,0.504,0.499,0.473,0.466,0.465]
|
COD
|
2108568
|
C11H9NOS
|
data_[H72C88S8.0N8O8]
loop_
_atom_type_symbol
_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 [15.0288]
_cell_length_b [5.3086]
_cell_length_c [24.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C11SNO]
_chemical_formula_sum '[H72 C88 S8.0 N8 O8]'
_cell_volume [1925.4650]
_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 0.0485 0.1510 0.5427 1.0
H H1 4 0.0500 0.2093 0.7328 0.922
H H2 4 0.0631 0.2167 0.3403 0.922
H H3 4 0.0665 0.2133 0.3382 0.078
H H4 4 0.1004 0.5755 0.1655 0.922
H H5 4 0.1060 0.1481 0.1272 1.0
H H6 4 0.1071 0.6884 0.1677 0.078
H H7 4 0.1450 0.6022 0.4074 1.0
H H8 4 0.1885 0.5745 0.7099 0.922
H H9 4 0.1917 0.7134 0.4994 1.0
H H10 4 0.1991 0.7140 0.6035 1.0
H H11 4 0.2005 0.5736 0.7374 0.078
H H12 4 0.2082 0.7014 0.8345 0.078
H H13 4 0.2934 0.2063 0.5623 1.0
H H14 4 0.3016 0.0345 0.7027 0.116
H H15 4 0.3037 0.0662 0.6759 0.884
H H16 4 0.3063 0.2096 0.4605 1.0
H H17 4 0.3131 0.1578 0.8010 0.116
H H18 4 0.3621 0.1124 0.3800 1.0
H H19 4 0.3675 0.1783 0.1447 0.116
H H20 4 0.3869 0.6525 0.1056 1.0
H H21 4 0.3875 0.0838 0.1447 0.884
H H22 4 0.4444 0.7309 0.3258 0.116
H H23 4 0.4462 0.7322 0.3285 0.884
H H24 4 0.4466 0.6998 0.7210 0.884
H H25 4 0.4487 0.6450 0.5323 1.0
C C26 4 0.0854 0.0639 0.7433 0.922
C C27 4 0.0857 0.2025 0.9440 1.0
C C28 4 0.0933 0.1262 0.8463 1.0
C C29 4 0.1111 0.1088 0.9997 1.0
C C30 4 0.1120 0.5320 0.3014 0.078
C C31 4 0.1124 0.5018 0.2973 0.922
C C32 4 0.1130 0.0508 0.8989 1.0
C C33 4 0.1139 0.5989 0.2045 0.922
C C34 4 0.1163 0.1041 0.0911 1.0
C C35 4 0.1170 0.6500 0.2062 0.078
C C36 4 0.1634 0.7044 0.7294 0.922
C C37 4 0.1636 0.5959 0.5205 1.0
C C38 4 0.1670 0.7140 0.7472 0.078
C C39 4 0.1674 0.5971 0.5781 1.0
C C40 4 0.1720 0.7250 0.3032 0.078
C C41 4 0.3271 0.0917 0.5438 1.0
C C42 4 0.3310 0.1840 0.7170 0.116
C C43 4 0.3314 0.1955 0.6995 0.884
C C44 4 0.3340 0.0927 0.4874 1.0
C C45 4 0.3380 0.2470 0.7734 0.116
C C46 4 0.3690 0.1560 0.1834 0.116
C C47 4 0.3785 0.6074 0.0675 1.0
C C48 4 0.3785 0.1078 0.1820 0.884
C C49 4 0.3880 0.0400 0.2802 0.116
C C50 4 0.3887 0.6086 0.9777 1.0
C C51 4 0.3908 0.0127 0.2761 0.884
C C52 4 0.3933 0.5418 0.8775 1.0
C C53 4 0.4119 0.5544 0.7259 0.884
C C54 4 0.4134 0.6150 0.8287 1.0
C C55 4 0.4187 0.6960 0.9278 1.0
S S56 4 0.0741 0.1030 0.7375 0.078
S S57 4 0.1744 0.7217 0.8005 0.922
S S58 4 0.3285 0.2104 0.7695 0.884
S S59 4 0.4196 0.5930 0.7215 0.116
N N60 4 0.0834 0.2276 0.0441 1.0
N N61 4 0.4148 0.7276 0.0276 1.0
O O62 4 0.0424 0.0996 0.4342 1.0
O O63 4 0.4635 0.6081 0.4268 1.0
]
|
[0.788,0.792,0.163,0.392,0.392,0.58,0.726,0.471,0.58,0.58,0.568,0.922,0.58,0.715,0.909,0.81,0.794,0.817,0.817,0.794,1.0,0.751,0.246,0.224,0.196,0.185,0.174,0.168,0.162,0.154,0.154,0.145,0.127,0.104,0.098,0.097,0.092,0.091,0.087,0.083]
|
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