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
|
2015339
|
C16H14N4S2
|
data_[H56C64S8N16]
loop_
_atom_type_symbol
_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]
_cell_length_a [16.0038]
_cell_length_b [5.8679]
_cell_length_c [15.9529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H7C8SN2]
_chemical_formula_sum '[H56 C64 S8 N16]'
_cell_volume [1452.1169]
_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 0.0171 0.5174 0.4105 1.0
H H1 4 0.0193 0.3634 0.3283 1.0
H H2 4 0.0305 0.6633 0.0813 1.0
H H3 4 0.0378 0.2933 0.9024 1.0
H H4 4 0.0603 0.1556 0.5743 1.0
H H5 4 0.0665 0.4842 0.8435 1.0
H H6 4 0.0892 0.3246 0.4180 1.0
H H7 4 0.0899 0.9665 0.0215 1.0
H H8 4 0.1195 0.3761 0.1595 1.0
H H9 4 0.1200 0.4499 0.9415 1.0
H H10 4 0.1226 0.8466 0.5205 1.0
H H11 4 0.1476 0.4379 0.6571 1.0
H H12 4 0.2272 0.3092 0.4517 1.0
H H13 4 0.2400 0.0018 0.0445 1.0
C C14 4 0.0547 0.4387 0.3798 1.0
C C15 4 0.0769 0.7867 0.3023 1.0
C C16 4 0.0871 0.3721 0.8894 1.0
C C17 4 0.0912 0.6730 0.0898 1.0
C C18 4 0.1067 0.0277 0.8084 1.0
C C19 4 0.1213 0.1435 0.5863 1.0
C C20 4 0.1268 0.8554 0.0549 1.0
C C21 4 0.1439 0.5034 0.1374 1.0
C C22 4 0.1587 0.9585 0.5543 1.0
C C23 4 0.1727 0.3108 0.6358 1.0
C C24 4 0.2014 0.5985 0.3789 1.0
C C25 4 0.2158 0.8770 0.0683 1.0
C C26 4 0.2316 0.2119 0.8827 1.0
C C27 4 0.2319 0.5261 0.1512 1.0
C C28 4 0.2385 0.7869 0.3471 1.0
C C29 4 0.2477 0.9345 0.5708 1.0
S S30 4 0.1593 0.9696 0.2865 1.0
S S31 4 0.1873 0.8456 0.7887 1.0
N N32 4 0.0049 0.8088 0.7282 1.0
N N33 4 0.0241 0.0063 0.7795 1.0
N N34 4 0.1116 0.6034 0.3538 1.0
N N35 4 0.1425 0.2063 0.8609 1.0
]
|
[0.327,0.326,0.428,0.274,0.289,0.677,0.679,0.127,0.466,0.707,0.931,0.634,0.618,0.373,0.383,0.255,0.255,0.255,0.362,0.196,1.0,0.986,0.577,0.315,0.31,0.194,0.192,0.168,0.15,0.149,0.145,0.137,0.137,0.134,0.131,0.131,0.13,0.128,0.118,0.116]
|
COD
|
2218165
|
C20H26O4
|
data_[H104C80O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3996]
_cell_length_b [13.1759]
_cell_length_c [20.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13(C5O)2]
_chemical_formula_sum '[H104 C80 O16]'
_cell_volume [1758.4195]
_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 0.0037 0.9639 0.6547 1.0
H H1 4 0.0265 0.2365 0.2372 1.0
H H2 4 0.0316 0.1551 0.7343 1.0
H H3 4 0.0347 0.8324 0.7288 1.0
H H4 4 0.0455 0.3566 0.0473 1.0
H H5 4 0.0511 0.2524 0.8204 1.0
H H6 4 0.0551 0.0139 0.5457 1.0
H H7 4 0.0597 0.8427 0.1317 1.0
H H8 4 0.0665 0.6741 0.3201 1.0
H H9 4 0.0679 0.3157 0.4301 1.0
H H10 4 0.0684 0.5032 0.3867 1.0
H H11 4 0.0686 0.1058 0.5932 1.0
H H12 4 0.0857 0.1218 0.2286 1.0
H H13 4 0.1030 0.7860 0.9727 1.0
H H14 4 0.1100 0.8397 0.5846 1.0
H H15 4 0.1109 0.4939 0.6409 1.0
H H16 4 0.1220 0.8570 0.9045 1.0
H H17 4 0.1235 0.5161 0.4594 1.0
H H18 4 0.1551 0.7159 0.7947 1.0
H H19 4 0.1637 0.7787 0.0770 1.0
H H20 4 0.1673 0.6716 0.6024 1.0
H H21 4 0.1861 0.5124 0.0990 1.0
H H22 4 0.1901 0.5611 0.1675 1.0
H H23 4 0.1930 0.9822 0.9619 1.0
H H24 4 0.1937 0.6972 0.4463 1.0
H H25 4 0.2354 0.9960 0.6694 1.0
C C26 4 0.0096 0.5168 0.4287 1.0
C C27 4 0.0195 0.3115 0.0838 1.0
C C28 4 0.0436 0.7093 0.4410 1.0
C C29 4 0.0542 0.1839 0.2065 1.0
C C30 4 0.0673 0.7697 0.7065 1.0
C C31 4 0.0679 0.8328 0.0862 1.0
C C32 4 0.0739 0.9077 0.3285 1.0
C C33 4 0.0860 0.1206 0.0718 1.0
C C34 4 0.1031 0.6849 0.7557 1.0
C C35 4 0.1284 0.8464 0.9474 1.0
C C36 4 0.1373 0.0436 0.5799 1.0
C C37 4 0.1424 0.9704 0.6364 1.0
C C38 4 0.1448 0.9307 0.0542 1.0
C C39 4 0.1579 0.9225 0.9831 1.0
C C40 4 0.1626 0.4052 0.1708 1.0
C C41 4 0.2077 0.3141 0.1280 1.0
C C42 4 0.2192 0.8667 0.6128 1.0
C C43 4 0.2391 0.5056 0.1418 1.0
C C44 4 0.2410 0.2144 0.1647 1.0
C C45 4 0.2466 0.6019 0.7383 1.0
O O46 4 0.0899 0.1714 0.0096 1.0
O O47 4 0.1511 0.8530 0.3780 1.0
O O48 4 0.1901 0.9518 0.2932 1.0
O O49 4 0.2099 0.4616 0.2774 1.0
]
|
[0.16,0.195,0.18,0.203,0.209,0.157,0.222,0.177,0.342,0.258,0.453,0.287,0.345,0.161,0.171,0.325,0.324,0.456,0.447,0.285,1.0,0.835,0.828,0.705,0.652,0.562,0.548,0.547,0.462,0.449,0.442,0.426,0.397,0.384,0.376,0.35,0.299,0.295,0.279,0.276]
|
COD
|
2013204
|
C26H26FeO3
|
data_[Fe2H52C52O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5997]
_cell_length_b [10.4336]
_cell_length_c [10.6348]
_cell_angle_alpha [72.0422]
_cell_angle_beta [85.3458]
_cell_angle_gamma [80.8752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH26C26O3]
_chemical_formula_sum '[Fe2 H52 C52 O6]'
_cell_volume [999.8716]
_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 0.3266 0.1111 0.2792 1.0
H H1 2 0.0041 0.5814 0.6614 1.0
H H2 2 0.0345 0.1388 0.6514 1.0
H H3 2 0.0644 0.4167 0.8828 1.0
H H4 2 0.0882 0.8653 0.2368 1.0
H H5 2 0.1101 0.5836 0.5363 1.0
H H6 2 0.1169 0.3561 0.6830 1.0
H H7 2 0.1228 0.8731 0.3788 1.0
H H8 2 0.1298 0.3059 0.1373 1.0
H H9 2 0.1417 0.7636 0.6251 1.0
H H10 2 0.1700 0.0122 0.4998 1.0
H H11 2 0.2020 0.3044 0.8990 1.0
H H12 2 0.2470 0.4812 0.9843 1.0
H H13 2 0.2911 0.3764 0.2741 1.0
H H14 2 0.3121 0.1976 0.4981 1.0
H H15 2 0.3282 0.4133 0.5579 1.0
H H16 2 0.3414 0.8941 0.1831 1.0
H H17 2 0.3444 0.6627 0.5224 1.0
H H18 2 0.3666 0.3038 0.6982 1.0
H H19 2 0.3893 0.1206 0.0226 1.0
H H20 2 0.3942 0.7089 0.6402 1.0
H H21 2 0.4059 0.9380 0.6363 1.0
H H22 2 0.4464 0.3782 0.8799 1.0
H H23 2 0.4540 0.7763 0.8659 1.0
H H24 2 0.4597 0.5352 0.8567 1.0
H H25 2 0.4661 0.8594 0.3947 1.0
H H26 2 0.4923 0.5161 0.3467 1.0
C C27 2 0.0190 0.0531 0.2619 1.0
C C28 2 0.0518 0.8997 0.3108 1.0
C C29 2 0.0873 0.8835 0.8226 1.0
C C30 2 0.1048 0.5674 0.6332 1.0
C C31 2 0.1102 0.1313 0.3041 1.0
C C32 2 0.1431 0.9548 0.9036 1.0
C C33 2 0.1450 0.7381 0.8778 1.0
C C34 2 0.1558 0.2572 0.2254 1.0
C C35 2 0.1640 0.3998 0.8524 1.0
C C36 2 0.1708 0.4216 0.7031 1.0
C C37 2 0.1779 0.0928 0.4287 1.0
C C38 2 0.1850 0.6679 0.6687 1.0
C C39 2 0.1860 0.6413 0.8165 1.0
C C40 2 0.1925 0.7251 0.0112 1.0
C C41 2 0.2465 0.2967 0.3020 1.0
C C42 2 0.2502 0.4969 0.8865 1.0
C C43 2 0.2588 0.1961 0.4273 1.0
C C44 2 0.3242 0.3987 0.6545 1.0
C C45 2 0.3405 0.6448 0.6196 1.0
C C46 2 0.3967 0.9549 0.1993 1.0
C C47 2 0.4039 0.4728 0.8356 1.0
C C48 2 0.4076 0.4979 0.6864 1.0
C C49 2 0.4238 0.0814 0.1094 1.0
C C50 2 0.4619 0.9512 0.6998 1.0
C C51 2 0.4668 0.9354 0.3174 1.0
C C52 2 0.4886 0.8608 0.8282 1.0
O O53 2 0.1431 0.0718 0.8929 1.0
O O54 2 0.1977 0.8556 0.0172 1.0
O O55 2 0.2287 0.6297 0.1044 1.0
]
|
[0.592,0.395,0.332,0.663,0.58,0.393,0.406,0.513,0.615,0.291,0.659,0.552,0.571,0.521,0.433,0.419,0.513,0.48,0.208,0.597,1.0,0.95,0.888,0.873,0.78,0.778,0.766,0.735,0.716,0.714,0.671,0.67,0.641,0.633,0.617,0.608,0.604,0.604,0.602,0.6]
|
COD
|
2225837
|
C21H15ClN4S
|
data_[H30C42S2N8Cl2]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8286]
_cell_length_b [8.1754]
_cell_length_c [15.1264]
_cell_angle_alpha [93.5140]
_cell_angle_beta [94.8050]
_cell_angle_gamma [105.9630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C21SN4Cl]
_chemical_formula_sum '[H30 C42 S2 N8 Cl2]'
_cell_volume [923.9165]
_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 0.0532 0.2853 0.2412 1.0
H H1 2 0.0610 0.6947 0.5316 1.0
H H2 2 0.0870 0.5347 0.3299 1.0
H H3 2 0.1224 0.2689 0.8738 1.0
H H4 2 0.1567 0.5180 0.9629 1.0
H H5 2 0.2103 0.4503 0.5452 1.0
H H6 2 0.2505 0.1137 0.1641 1.0
H H7 2 0.2558 0.8710 0.3341 1.0
H H8 2 0.3563 0.7645 0.0884 1.0
H H9 2 0.4023 0.1173 0.1023 1.0
H H10 2 0.4382 0.1043 0.2048 1.0
H H11 2 0.4388 0.1150 0.4390 1.0
H H12 2 0.4395 0.1456 0.8868 1.0
H H13 2 0.4581 0.3545 0.5313 1.0
H H14 2 0.4969 0.7176 0.0312 1.0
C C15 2 0.0029 0.1883 0.7022 1.0
C C16 2 0.0157 0.3744 0.2185 1.0
C C17 2 0.0206 0.3436 0.7614 1.0
C C18 2 0.0238 0.1181 0.4078 1.0
C C19 2 0.0353 0.5235 0.2714 1.0
C C20 2 0.0384 0.2657 0.4626 1.0
C C21 2 0.0602 0.6408 0.8683 1.0
C C22 2 0.0895 0.3595 0.8501 1.0
C C23 2 0.1098 0.5081 0.9036 1.0
C C24 2 0.1438 0.9818 0.6392 1.0
C C25 2 0.1543 0.9065 0.3414 1.0
C C26 2 0.1733 0.0589 0.3982 1.0
C C27 2 0.2006 0.3523 0.5082 1.0
C C28 2 0.3366 0.1991 0.7170 1.0
C C29 2 0.3375 0.1514 0.4451 1.0
C C30 2 0.3493 0.2952 0.4997 1.0
C C31 2 0.3769 0.1526 0.1602 1.0
C C32 2 0.4268 0.3624 0.7676 1.0
C C33 2 0.4383 0.3425 0.1751 1.0
C C34 2 0.4738 0.7494 0.0903 1.0
C C35 2 0.4858 0.6136 0.1486 1.0
S S36 2 0.4423 0.5562 0.7265 1.0
N N37 2 0.1551 0.1324 0.6892 1.0
N N38 2 0.3010 0.9544 0.6397 1.0
N N39 2 0.4093 0.4452 0.1172 1.0
N N40 2 0.4216 0.0921 0.6880 1.0
Cl Cl41 2 0.0917 0.8306 0.9343 1.0
]
|
[0.224,0.283,0.258,0.307,0.268,0.264,0.313,0.282,0.33,0.419,0.35,0.154,0.282,0.295,0.335,0.54,0.248,0.586,0.173,0.446,1.0,0.953,0.62,0.572,0.518,0.5,0.482,0.477,0.287,0.274,0.272,0.269,0.213,0.209,0.209,0.197,0.18,0.178,0.177,0.176]
|
COD
|
2240446
|
C16H13N5
|
data_[H104C128N40]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [12.6931]
_cell_length_b [10.9284]
_cell_length_c [18.8915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H13C16N5]
_chemical_formula_sum '[H104 C128 N40]'
_cell_volume [2620.5396]
_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 0.0264 0.0580 0.9097 1.0
H H1 8 0.0466 0.3706 0.6936 1.0
H H2 8 0.0579 0.1955 0.8173 1.0
H H3 8 0.0868 0.4922 0.9444 1.0
H H4 8 0.0877 0.4597 0.3422 1.0
H H5 8 0.1018 0.0259 0.2157 1.0
H H6 8 0.1079 0.0963 0.5086 1.0
H H7 8 0.1177 0.3546 0.2367 1.0
H H8 8 0.1285 0.1263 0.3227 1.0
H H9 8 0.1786 0.4111 0.6109 1.0
H H10 8 0.1897 0.2548 0.3963 1.0
H H11 8 0.2267 0.1137 0.6734 1.0
H H12 8 0.2492 0.1259 0.9925 1.0
C C13 8 0.0032 0.2111 0.8505 1.0
C C14 8 0.0155 0.1297 0.5946 1.0
C C15 8 0.0584 0.3152 0.6557 1.0
C C16 8 0.0951 0.1526 0.5459 1.0
C C17 8 0.1022 0.3605 0.0134 1.0
C C18 8 0.1373 0.3389 0.6067 1.0
C C19 8 0.1516 0.4727 0.3170 1.0
C C20 8 0.1561 0.2578 0.5516 1.0
C C21 8 0.1644 0.0113 0.2419 1.0
C C22 8 0.1691 0.4103 0.2540 1.0
C C23 8 0.1808 0.0719 0.3052 1.0
C C24 8 0.2096 0.3802 0.9117 1.0
C C25 8 0.2263 0.4461 0.8440 1.0
C C26 8 0.2368 0.2208 0.4300 1.0
C C27 8 0.2389 0.0708 0.7164 1.0
C C28 8 0.2464 0.2838 0.5005 1.0
N N29 8 0.0221 0.3767 0.0576 1.0
N N30 8 0.0268 0.2789 0.1031 1.0
N N31 8 0.1052 0.2076 0.0886 1.0
N N32 8 0.1332 0.4295 0.9576 1.0
N N33 8 0.1540 0.2585 0.0315 1.0
]
|
[0.187,0.291,0.286,0.352,0.104,0.277,0.26,0.344,0.155,0.208,0.422,0.588,0.331,0.238,0.543,0.296,0.305,0.879,0.763,0.861,1.0,0.584,0.485,0.395,0.391,0.376,0.345,0.293,0.25,0.22,0.201,0.188,0.183,0.182,0.172,0.165,0.157,0.15,0.15,0.148]
|
COD
|
2222068
|
C34H30Ag4Er2N6O26
|
data_[Er2Ag4H30C34N6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8561]
_cell_length_b [11.6428]
_cell_length_c [11.9597]
_cell_angle_alpha [76.9400]
_cell_angle_beta [76.6120]
_cell_angle_gamma [76.0350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErAg2H15C17N3O13]
_chemical_formula_sum '[Er2 Ag4 H30 C34 N6 O26]'
_cell_volume [1145.1413]
_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
[
Er Er0 2 0.2437 0.1552 0.8647 1.0
Ag Ag1 2 0.0306 0.7358 0.8311 1.0
Ag Ag2 2 0.3466 0.2099 0.2273 1.0
H H3 2 0.0054 0.3224 0.7566 0.5
H H4 2 0.0088 0.0890 0.6271 0.5
H H5 2 0.0092 0.0935 0.6157 0.5
H H6 2 0.0173 0.4989 0.2315 0.5
H H7 2 0.0281 0.7809 0.2572 0.5
H H8 2 0.1234 0.4801 0.3018 0.5
H H9 2 0.1251 0.3651 0.4575 0.5
H H10 2 0.1616 0.6370 0.5969 1.0
H H11 2 0.1631 0.0135 0.2482 0.5
H H12 2 0.1777 0.8186 0.1716 1.0
H H13 2 0.1812 0.1960 0.4910 0.5
H H14 2 0.1868 0.4304 0.5088 0.5
H H15 2 0.1977 0.6149 0.0468 1.0
H H16 2 0.2931 0.8834 0.7031 1.0
H H17 2 0.3202 0.8169 0.1955 1.0
H H18 2 0.3407 0.6585 0.4232 1.0
H H19 2 0.3709 0.7387 0.9736 1.0
H H20 2 0.4161 0.4265 0.7918 1.0
H H21 2 0.4167 0.4421 0.2769 1.0
H H22 2 0.4845 0.9070 0.5338 1.0
C C23 2 0.0173 0.0129 0.4808 0.5
C C24 2 0.0226 0.9620 0.9516 1.0
C C25 2 0.0290 0.9645 0.4057 0.5
C C26 2 0.0398 0.0739 0.5512 0.5
C C27 2 0.1322 0.0286 0.3241 0.5
C C28 2 0.1360 0.0870 0.3930 0.5
C C29 2 0.1430 0.1380 0.4696 0.5
C C30 2 0.1879 0.4055 0.9817 1.0
C C31 2 0.2262 0.6927 0.5844 1.0
C C32 2 0.2768 0.5997 0.9825 1.0
C C33 2 0.2907 0.4981 0.9318 1.0
C C34 2 0.3046 0.8368 0.6469 1.0
C C35 2 0.3334 0.7052 0.4786 1.0
C C36 2 0.3795 0.6745 0.9367 1.0
C C37 2 0.4063 0.4889 0.8314 1.0
C C38 2 0.4180 0.8533 0.5437 1.0
C C39 2 0.4291 0.7896 0.4583 1.0
C C40 2 0.4553 0.1875 0.6561 1.0
C C41 2 0.4797 0.0449 0.0425 1.0
C C42 2 0.4945 0.4316 0.2108 1.0
N N43 2 0.0050 0.3490 0.7190 0.5
N N44 2 0.1892 0.1154 0.3561 0.5
N N45 2 0.2105 0.7535 0.6665 1.0
N N46 2 0.4924 0.6628 0.8423 1.0
O O47 2 0.0166 0.2440 0.7846 1.0
O O48 2 0.0350 0.5205 0.2890 0.5
O O49 2 0.0442 0.1248 0.0342 1.0
O O50 2 0.1210 0.4034 0.0857 1.0
O O51 2 0.1250 0.5950 0.3130 0.5
O O52 2 0.1251 0.9947 0.8621 1.0
O O53 2 0.1400 0.3880 0.6820 0.5
O O54 2 0.1700 0.0606 0.2936 0.5
O O55 2 0.1800 0.1620 0.4270 0.5
O O56 2 0.1812 0.3376 0.9171 1.0
O O57 2 0.2090 0.3871 0.4571 0.5
O O58 2 0.2512 0.8565 0.1561 1.0
O O59 2 0.3516 0.1284 0.6646 1.0
O O60 2 0.3750 0.1387 0.0208 1.0
O O61 2 0.4433 0.9781 0.8760 1.0
O O62 2 0.4699 0.2282 0.7431 1.0
]
|
[0.303,0.224,0.434,0.44,0.392,0.577,0.287,0.377,0.442,0.387,0.453,0.301,0.366,0.252,0.369,0.495,0.624,0.177,0.445,0.446,1.0,0.32,0.303,0.276,0.242,0.204,0.197,0.193,0.19,0.188,0.186,0.17,0.165,0.163,0.161,0.161,0.159,0.158,0.158,0.157]
|
COD
|
2200742
|
C17H25BrN2O2Si
|
data_[Si4H100C68Br4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [11.7560]
_cell_length_b [12.7720]
_cell_length_c [17.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH25C17Br(NO)2]
_chemical_formula_sum '[Si4 H100 C68 Br4 N8 O8]'
_cell_volume [1928.8290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1838 0.2069 0.4259 1.0
H H1 4 0.0092 0.6261 0.0355 1.0
H H2 4 0.0418 0.1825 0.5645 1.0
H H3 4 0.0686 0.5113 0.8468 1.0
H H4 4 0.0805 0.2000 0.9858 1.0
H H5 4 0.1192 0.5674 0.7051 1.0
H H6 4 0.1385 0.5172 0.9625 1.0
H H7 4 0.1481 0.0993 0.5736 1.0
H H8 4 0.1568 0.0741 0.8450 1.0
H H9 4 0.2029 0.0054 0.1265 1.0
H H10 4 0.2096 0.5831 0.9268 1.0
H H11 4 0.2189 0.0664 0.9587 1.0
H H12 4 0.2706 0.2159 0.8048 1.0
H H13 4 0.2706 0.2008 0.1642 1.0
H H14 4 0.2874 0.0684 0.3995 1.0
H H15 4 0.3198 0.0295 0.9344 1.0
H H16 4 0.3225 0.5965 0.5902 1.0
H H17 4 0.3396 0.1673 0.1150 1.0
H H18 4 0.3650 0.2188 0.6579 1.0
H H19 4 0.3719 0.7290 0.1370 1.0
H H20 4 0.4051 0.1908 0.0137 1.0
H H21 4 0.4062 0.0604 0.6060 1.0
H H22 4 0.4134 0.2230 0.3996 1.0
H H23 4 0.4236 0.1563 0.8886 1.0
H H24 4 0.4640 0.5073 0.0620 1.0
H H25 4 0.4881 0.1143 0.5726 1.0
C C26 4 0.0004 0.2063 0.2844 1.0
C C27 4 0.0139 0.6668 0.2991 1.0
C C28 4 0.0759 0.1541 0.5312 1.0
C C29 4 0.1503 0.2403 0.5168 1.0
C C30 4 0.1611 0.5182 0.9180 1.0
C C31 4 0.1697 0.6081 0.6913 1.0
C C32 4 0.1977 0.7135 0.7175 1.0
C C33 4 0.2193 0.5652 0.6442 1.0
C C34 4 0.2457 0.0798 0.9175 1.0
C C35 4 0.2672 0.0731 0.4464 1.0
C C36 4 0.2750 0.7262 0.1995 1.0
C C37 4 0.2921 0.6260 0.6235 1.0
C C38 4 0.2947 0.2240 0.1233 1.0
C C39 4 0.3117 0.1903 0.9403 1.0
C C40 4 0.3215 0.7305 0.6510 1.0
C C41 4 0.3593 0.2119 0.8775 1.0
C C42 4 0.4207 0.0588 0.5571 1.0
Br Br43 4 0.3164 0.5837 0.2399 1.0
N N44 4 0.1421 0.7411 0.2642 1.0
N N45 4 0.2445 0.7300 0.3649 1.0
O O46 4 0.0696 0.1243 0.1930 1.0
O O47 4 0.1672 0.6841 0.3898 1.0
]
|
[0.224,0.287,0.255,0.266,0.138,0.248,0.154,0.394,0.278,0.471,0.362,0.292,0.438,0.435,0.389,0.408,0.357,0.301,0.172,0.296,1.0,0.784,0.665,0.504,0.434,0.382,0.346,0.314,0.307,0.305,0.301,0.289,0.287,0.278,0.252,0.246,0.243,0.231,0.228,0.218]
|
COD
|
2209068
|
C21H16ClN3
|
data_[H256C336N48Cl16]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [8.0836]
_cell_length_b [30.4830]
_cell_length_c [27.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C21N3Cl]
_chemical_formula_sum '[H256 C336 N48 Cl16]'
_cell_volume [6887.7188]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0170 0.0915 0.6755 1.0
H H1 8 0.0200 0.7390 0.8889 1.0
H H2 8 0.0210 0.0763 0.3314 1.0
H H3 8 0.0276 0.6734 0.0709 1.0
H H4 8 0.0290 0.6052 0.0180 1.0
H H5 8 0.0336 0.0637 0.9794 1.0
H H6 8 0.0340 0.7464 0.8057 1.0
H H7 8 0.0400 0.1806 0.1434 1.0
H H8 8 0.0400 0.5495 0.3664 1.0
H H9 8 0.0430 0.5745 0.9439 1.0
H H10 8 0.0469 0.7147 0.0379 1.0
H H11 8 0.0560 0.1043 0.7578 1.0
H H12 8 0.0590 0.1121 0.1769 1.0
H H13 8 0.0820 0.2218 0.9757 1.0
H H14 8 0.0908 0.5517 0.5616 1.0
H H15 8 0.0940 0.1419 0.3681 1.0
H H16 8 0.1000 0.6885 0.4319 1.0
H H17 8 0.1211 0.5935 0.5301 1.0
H H18 8 0.1370 0.5784 0.2361 1.0
H H19 8 0.1490 0.5756 0.0869 1.0
H H20 8 0.1820 0.1515 0.9772 1.0
H H21 8 0.1830 0.0094 0.2112 1.0
H H22 8 0.1850 0.7084 0.2269 1.0
H H23 8 0.1856 0.7030 0.0749 1.0
H H24 8 0.1880 0.6438 0.6220 1.0
H H25 8 0.1990 0.6276 0.4711 1.0
H H26 8 0.2000 0.6521 0.7058 1.0
H H27 8 0.2070 0.0228 0.2966 1.0
H H28 8 0.2100 0.0073 0.0801 1.0
H H29 8 0.2140 0.1524 0.8323 1.0
H H30 8 0.2430 0.6439 0.2656 1.0
H H31 8 0.2500 0.1167 0.9065 1.0
C C32 8 0.0022 0.0779 0.7479 1.0
C C33 8 0.0055 0.1143 0.1451 1.0
C C34 8 0.0100 0.6555 0.3745 1.0
C C35 8 0.0123 0.2233 0.3465 1.0
C C36 8 0.0175 0.5705 0.8008 1.0
C C37 8 0.0191 0.1416 0.3418 1.0
C C38 8 0.0202 0.6029 0.1811 1.0
C C39 8 0.0391 0.6817 0.1757 1.0
C C40 8 0.0426 0.2273 0.6791 1.0
C C41 8 0.0462 0.2226 0.6301 1.0
C C42 8 0.0537 0.5781 0.3786 1.0
C C43 8 0.0582 0.5474 0.7204 1.0
C C44 8 0.0686 0.7030 0.0691 1.0
C C45 8 0.0757 0.2395 0.8243 1.0
C C46 8 0.0788 0.2287 0.9045 1.0
C C47 8 0.0806 0.5638 0.5301 1.0
C C48 8 0.0857 0.6604 0.4179 1.0
C C49 8 0.0863 0.5801 0.0170 1.0
C C50 8 0.0922 0.5607 0.9725 1.0
C C51 8 0.0960 0.5330 0.8173 1.0
C C52 8 0.1031 0.2082 0.9483 1.0
C C53 8 0.1173 0.6038 0.2214 1.0
C C54 8 0.1189 0.2084 0.8610 1.0
C C55 8 0.1316 0.5828 0.4231 1.0
C C56 8 0.1373 0.5100 0.7360 1.0
C C57 8 0.1404 0.6817 0.2158 1.0
C C58 8 0.1409 0.2003 0.7074 1.0
C C59 8 0.1469 0.1918 0.6093 1.0
C C60 8 0.1475 0.6245 0.4421 1.0
C C61 8 0.1569 0.5030 0.7844 1.0
C C62 8 0.1592 0.5612 0.0569 1.0
C C63 8 0.1675 0.1664 0.9477 1.0
C C64 8 0.1773 0.5208 0.9680 1.0
C C65 8 0.1782 0.6428 0.2386 1.0
C C66 8 0.1843 0.1661 0.8618 1.0
C C67 8 0.1953 0.5439 0.4480 1.0
C C68 8 0.2066 0.1456 0.9050 1.0
C C69 8 0.2168 0.0086 0.4293 1.0
C C70 8 0.2384 0.5214 0.0542 1.0
C C71 8 0.2387 0.1690 0.6859 1.0
C C72 8 0.2441 0.1650 0.6366 1.0
C C73 8 0.2469 0.5017 0.0092 1.0
N N74 8 0.0139 0.2298 0.3951 1.0
N N75 8 0.0869 0.2376 0.7749 1.0
N N76 8 0.1155 0.5299 0.8678 1.0
N N77 8 0.1404 0.2014 0.7584 1.0
N N78 8 0.1772 0.5376 0.4964 1.0
N N79 8 0.1847 0.0058 0.3808 1.0
Cl Cl80 8 0.0375 0.5565 0.6594 1.0
Cl Cl81 8 0.1488 0.1867 0.5473 1.0
]
|
[0.673,0.263,0.809,0.313,0.197,0.265,0.29,0.844,0.887,0.56,0.87,0.167,0.244,0.259,0.129,0.355,0.294,0.552,0.254,0.521,1.0,0.509,0.467,0.273,0.205,0.155,0.15,0.14,0.106,0.106,0.103,0.102,0.102,0.096,0.094,0.089,0.086,0.084,0.077,0.075]
|
COD
|
2215444
|
C34H28O3S2
|
data_[H224C272S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.1666]
_cell_length_b [23.9700]
_cell_length_c [19.4770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H28C34S2O3]
_chemical_formula_sum '[H224 C272 S16 O24]'
_cell_volume [5680.1438]
_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 0.0019 0.5786 0.0682 1.0
H H1 8 0.0111 0.0007 0.1228 1.0
H H2 8 0.0302 0.2245 0.4458 1.0
H H3 8 0.0425 0.6774 0.1858 1.0
H H4 8 0.0633 0.7254 0.8082 1.0
H H5 8 0.0643 0.6373 0.7322 1.0
H H6 8 0.0687 0.2135 0.1347 1.0
H H7 8 0.0727 0.5920 0.6158 1.0
H H8 8 0.0864 0.1108 0.1228 1.0
H H9 8 0.0962 0.5857 0.9661 1.0
H H10 8 0.1007 0.0198 0.8462 1.0
H H11 8 0.1042 0.0625 0.7255 1.0
H H12 8 0.1102 0.7145 0.9461 1.0
H H13 8 0.1292 0.1482 0.2992 1.0
H H14 8 0.1402 0.1223 0.8345 1.0
H H15 8 0.1608 0.7121 0.5139 1.0
H H16 8 0.1612 0.5314 0.2420 1.0
H H17 8 0.1623 0.1797 0.5108 1.0
H H18 8 0.1641 0.0594 0.2659 1.0
H H19 8 0.1726 0.5334 0.7535 1.0
H H20 8 0.1816 0.0569 0.4299 1.0
H H21 8 0.1852 0.0499 0.6334 1.0
H H22 8 0.1865 0.6218 0.2057 1.0
H H23 8 0.2093 0.0498 0.9477 1.0
H H24 8 0.2270 0.5431 0.5296 1.0
H H25 8 0.2411 0.6660 0.8836 1.0
H H26 8 0.2424 0.0746 0.0686 1.0
H H27 8 0.2473 0.7437 0.1429 1.0
C C28 8 0.0062 0.0332 0.2538 1.0
C C29 8 0.0063 0.0843 0.8822 1.0
C C30 8 0.0122 0.2192 0.6907 1.0
C C31 8 0.0145 0.1293 0.7641 1.0
C C32 8 0.0217 0.5771 0.9662 1.0
C C33 8 0.0226 0.0277 0.8487 1.0
C C34 8 0.0259 0.0707 0.7313 1.0
C C35 8 0.0261 0.5243 0.7235 1.0
C C36 8 0.0287 0.5718 0.8402 1.0
C C37 8 0.0302 0.6410 0.2006 1.0
C C38 8 0.0350 0.0727 0.4729 1.0
C C39 8 0.0354 0.0683 0.5959 1.0
C C40 8 0.0424 0.1866 0.8696 1.0
C C41 8 0.0510 0.0861 0.9541 1.0
C C42 8 0.0610 0.1296 0.8367 1.0
C C43 8 0.0643 0.1745 0.7211 1.0
C C44 8 0.0711 0.1239 0.2908 1.0
C C45 8 0.0892 0.2458 0.1577 1.0
C C46 8 0.0896 0.1017 0.0765 1.0
C C47 8 0.0915 0.0712 0.2699 1.0
C C48 8 0.1005 0.5542 0.2346 1.0
C C49 8 0.1022 0.2376 0.4461 1.0
C C50 8 0.1157 0.6082 0.2124 1.0
C C51 8 0.1313 0.2159 0.9073 1.0
C C52 8 0.1448 0.0599 0.4716 1.0
C C53 8 0.1460 0.0557 0.5930 1.0
C C54 8 0.1585 0.0676 0.9758 1.0
C C55 8 0.1759 0.0806 0.0462 1.0
C C56 8 0.1815 0.2109 0.4850 1.0
C C57 8 0.1832 0.7260 0.9472 1.0
C C58 8 0.1934 0.2374 0.6620 1.0
C C59 8 0.1985 0.0517 0.5307 1.0
C C60 8 0.2127 0.7297 0.4863 1.0
C C61 8 0.2387 0.1975 0.9086 1.0
S S62 8 0.0147 0.6103 0.4785 1.0
S S63 8 0.2035 0.1779 0.7061 1.0
O O64 8 0.0494 0.7075 0.6343 1.0
O O65 8 0.1294 0.5768 0.8422 1.0
O O66 8 0.1427 0.5350 0.7158 1.0
]
|
[0.247,0.101,0.296,0.326,0.26,0.115,0.109,0.331,0.13,0.33,0.193,0.341,0.353,0.191,0.282,0.227,0.337,0.419,0.324,0.697,1.0,0.989,0.477,0.391,0.384,0.352,0.331,0.318,0.271,0.234,0.217,0.213,0.201,0.195,0.182,0.178,0.17,0.151,0.142,0.119]
|
COD
|
2241568
|
C22H23NO
|
data_[H92C88N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3587]
_cell_length_b [13.2250]
_cell_length_c [17.5445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H23C22NO]
_chemical_formula_sum '[H92 C88 N4 O4]'
_cell_volume [1707.4098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0074 0.7630 0.4745 1.0
H H1 4 0.0086 0.8206 0.2444 1.0
H H2 4 0.0566 0.6578 0.6321 1.0
H H3 4 0.0589 0.1640 0.7443 1.0
H H4 4 0.0655 0.5890 0.4497 1.0
H H5 4 0.0699 0.3712 0.1294 1.0
H H6 4 0.0704 0.0712 0.1710 1.0
H H7 4 0.0704 0.8591 0.7367 1.0
H H8 4 0.0715 0.4505 0.0059 1.0
H H9 4 0.0795 0.1054 0.3128 1.0
H H10 4 0.0944 0.9067 0.0377 1.0
H H11 4 0.1138 0.5017 0.5743 1.0
H H12 4 0.1214 0.0150 0.6786 1.0
H H13 4 0.1269 0.5675 0.1815 1.0
H H14 4 0.1378 0.5368 0.3232 1.0
H H15 4 0.1384 0.8366 0.3656 1.0
H H16 4 0.1527 0.2148 0.0757 1.0
H H17 4 0.1537 0.2533 0.2223 1.0
H H18 4 0.1960 0.7707 0.8912 1.0
H H19 4 0.2197 0.6927 0.2698 1.0
H H20 4 0.2231 0.6583 0.4146 1.0
H H21 4 0.2374 0.5850 0.9532 1.0
H H22 4 0.2443 0.9569 0.4882 1.0
C C23 4 0.0096 0.5080 0.9863 1.0
C C24 4 0.0112 0.8125 0.3622 1.0
C C25 4 0.0113 0.6685 0.9272 1.0
C C26 4 0.0226 0.2338 0.0760 1.0
C C27 4 0.0229 0.2692 0.2168 1.0
C C28 4 0.0300 0.4148 0.6635 1.0
C C29 4 0.0322 0.5969 0.6589 1.0
C C30 4 0.0369 0.1005 0.7679 1.0
C C31 4 0.0425 0.9197 0.7633 1.0
C C32 4 0.0489 0.6276 0.1894 1.0
C C33 4 0.0567 0.5955 0.3315 1.0
C C34 4 0.0660 0.5041 0.6246 1.0
C C35 4 0.0673 0.3151 0.6273 1.0
C C36 4 0.0741 0.0122 0.7290 1.0
C C37 4 0.0841 0.7035 0.1269 1.0
C C38 4 0.0883 0.6735 0.2685 1.0
C C39 4 0.0930 0.6402 0.4103 1.0
C C40 4 0.1084 0.5868 0.9553 1.0
C C41 4 0.1792 0.1733 0.5715 1.0
C C42 4 0.1801 0.0116 0.5107 1.0
C C43 4 0.2234 0.9076 0.0395 1.0
C C44 4 0.2293 0.2675 0.6082 1.0
N N45 4 0.0754 0.7559 0.8934 1.0
O O46 4 0.0440 0.2480 0.4029 1.0
]
|
[0.269,0.27,0.372,0.208,0.208,0.362,0.237,0.2,0.19,0.19,0.292,0.292,0.228,0.228,0.348,0.319,0.985,0.339,0.554,0.514,1.0,0.313,0.251,0.219,0.211,0.18,0.173,0.17,0.139,0.136,0.134,0.133,0.131,0.131,0.124,0.102,0.08,0.075,0.074,0.073]
|
COD
|
2300505
|
C28H26N2O4
|
data_[H52C56N4O8]
loop_
_atom_type_symbol
_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 [5.9038]
_cell_length_b [10.7455]
_cell_length_c [20.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14NO2]
_chemical_formula_sum '[H52 C56 N4 O8]'
_cell_volume [1236.3869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0174 0.5556 0.3524 1.0
H H1 4 0.0240 0.6004 0.7340 1.0
H H2 4 0.1151 0.6930 0.5601 1.0
H H3 4 0.1295 0.5455 0.9255 1.0
H H4 4 0.1616 0.0948 0.5156 1.0
H H5 4 0.1923 0.7353 0.4073 1.0
H H6 4 0.2441 0.1868 0.2841 1.0
H H7 4 0.3010 0.1510 0.0100 1.0
H H8 4 0.3122 0.1141 0.6542 1.0
H H9 4 0.3152 0.1681 0.3672 1.0
H H10 4 0.3767 0.5360 0.5637 1.0
H H11 4 0.4743 0.2405 0.8333 1.0
H H12 4 0.4899 0.2295 0.2229 1.0
C C13 4 0.0652 0.6122 0.5333 1.0
C C14 4 0.0866 0.0321 0.7686 1.0
C C15 4 0.1130 0.5584 0.3191 1.0
C C16 4 0.1637 0.0910 0.0045 1.0
C C17 4 0.2164 0.0257 0.7220 1.0
C C18 4 0.2286 0.5187 0.5374 1.0
C C19 4 0.2723 0.6561 0.3238 1.0
C C20 4 0.2789 0.5283 0.9563 1.0
C C21 4 0.3004 0.0556 0.5096 1.0
C C22 4 0.3054 0.7462 0.3792 1.0
C C23 4 0.3702 0.5756 0.2247 1.0
C C24 4 0.3764 0.1821 0.3291 1.0
C C25 4 0.3998 0.6642 0.2754 1.0
C C26 4 0.4784 0.5859 0.9469 1.0
N N27 4 0.4672 0.6702 0.8922 1.0
O O28 4 0.1910 0.1165 0.6740 1.0
O O29 4 0.4808 0.5761 0.1741 1.0
]
|
[0.279,0.136,0.684,0.415,0.788,0.238,0.274,0.79,0.92,0.483,0.411,0.269,0.484,0.859,0.575,0.319,0.943,0.358,0.453,0.215,1.0,0.871,0.815,0.784,0.631,0.627,0.619,0.589,0.516,0.495,0.488,0.475,0.472,0.459,0.453,0.451,0.446,0.445,0.444,0.443]
|
COD
|
2202432
|
C4H18Cl4MnN8O4
|
data_[Mn2H36C8N16Cl8O8]
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/c]
_cell_length_a [6.4106]
_cell_length_b [11.4036]
_cell_length_c [11.8376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH18C4N8(ClO)4]
_chemical_formula_sum '[Mn2 H36 C8 N16 Cl8 O8]'
_cell_volume [822.4904]
_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 0.0000 0.0000 0.5000 1.0
H H1 4 0.1769 0.0044 0.2465 1.0
H H2 4 0.1816 0.6777 0.7910 1.0
H H3 4 0.2077 0.7023 0.9907 1.0
H H4 4 0.2078 0.7262 0.2113 1.0
H H5 4 0.2171 0.1942 0.2438 1.0
H H6 4 0.2637 0.2448 0.6430 1.0
H H7 4 0.2948 0.0150 0.9932 1.0
H H8 4 0.3113 0.1452 0.9895 1.0
H H9 4 0.3545 0.6191 0.9955 1.0
C C10 4 0.2264 0.6220 0.6491 1.0
C C11 4 0.2512 0.0897 0.1261 1.0
N N12 4 0.2024 0.7002 0.7260 1.0
N N13 4 0.2130 0.5069 0.6832 1.0
N N14 4 0.2430 0.1914 0.1768 1.0
N N15 4 0.2902 0.0825 0.0249 1.0
Cl Cl16 4 0.2124 0.0038 0.7167 1.0
Cl Cl17 4 0.2716 0.1402 0.4525 1.0
O O18 4 0.2161 0.6376 0.9693 1.0
O O19 4 0.2568 0.6458 0.5545 1.0
]
|
[0.325,0.477,0.305,0.436,0.362,0.675,0.353,0.502,0.531,0.553,0.582,0.392,0.198,0.63,0.557,0.514,0.173,0.492,0.364,0.727,1.0,0.502,0.496,0.478,0.368,0.324,0.319,0.313,0.291,0.283,0.265,0.249,0.224,0.216,0.214,0.196,0.193,0.169,0.167,0.153]
|
COD
|
2234696
|
C27H30N4OS
|
data_[H120C108S4.0N16O4.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9409]
_cell_length_b [9.5478]
_cell_length_c [22.0034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H30C27SN4O]
_chemical_formula_sum '[H120 C108 S4.0 N16 O4.0]'
_cell_volume [2438.1514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0118 0.6310 0.5989 0.763
H H1 4 0.0124 0.7245 0.9384 0.237
H H2 4 0.0234 0.1613 0.6795 0.763
H H3 4 0.0237 0.5871 0.4730 0.763
H H4 4 0.0283 0.5077 0.2577 0.763
H H5 4 0.0304 0.7288 0.2564 0.237
H H6 4 0.0377 0.1250 0.9071 0.237
H H7 4 0.0429 0.6443 0.0605 1.0
H H8 4 0.0440 0.1538 0.8377 0.237
H H9 4 0.0447 0.1564 0.6675 0.237
H H10 4 0.0611 0.1484 0.8508 0.763
H H11 4 0.0625 0.1296 0.2506 0.763
H H12 4 0.0638 0.0127 0.2487 0.237
H H13 4 0.0648 0.2172 0.5834 0.763
H H14 4 0.0884 0.0630 0.0680 0.237
H H15 4 0.0905 0.6534 0.8538 0.237
H H16 4 0.0906 0.6547 0.8734 0.763
H H17 4 0.1136 0.6337 0.1664 1.0
H H18 4 0.1187 0.6948 0.4652 0.763
H H19 4 0.1243 0.7225 0.2863 0.763
H H20 4 0.1256 0.5601 0.6973 0.763
H H21 4 0.1258 0.5676 0.4648 0.237
H H22 4 0.1394 0.5373 0.9946 1.0
H H23 4 0.1414 0.1324 0.2317 0.237
H H24 4 0.1415 0.5609 0.6638 0.237
H H25 4 0.1508 0.5347 0.2820 0.237
H H26 4 0.1551 0.1645 0.1203 0.237
H H27 4 0.1581 0.0670 0.1104 0.763
H H28 4 0.1788 0.1653 0.1693 0.763
H H29 4 0.1957 0.6804 0.4372 0.237
H H30 4 0.2071 0.6638 0.3222 0.237
H H31 4 0.2095 0.5185 0.3416 0.763
H H32 4 0.2365 0.6503 0.3853 0.763
H H33 4 0.2490 0.0465 0.4326 1.0
H H34 4 0.2792 0.5100 0.2072 1.0
H H35 4 0.3287 0.6325 0.8603 1.0
H H36 4 0.3295 0.7048 0.7603 1.0
H H37 4 0.3335 0.6741 0.5433 0.763
H H38 4 0.3482 0.5569 0.9633 1.0
H H39 4 0.3771 0.1000 0.6417 1.0
H H40 4 0.3855 0.5568 0.6918 1.0
H H41 4 0.3881 0.6217 0.4890 0.763
H H42 4 0.4191 0.1117 0.5416 0.763
H H43 4 0.4387 0.6566 0.4460 0.237
H H44 4 0.4491 0.1642 0.2230 1.0
H H45 4 0.4571 0.2377 0.3240 1.0
H H46 4 0.4606 0.6375 0.3957 0.237
H H47 4 0.4864 0.1009 0.4420 0.237
C C48 4 0.0063 0.0770 0.2201 0.763
C C49 4 0.0182 0.7081 0.4057 0.237
C C50 4 0.0235 0.7140 0.8461 0.237
C C51 4 0.0251 0.0805 0.8729 0.763
C C52 4 0.0292 0.2118 0.1049 0.763
C C53 4 0.0307 0.6783 0.2952 0.237
C C54 4 0.0316 0.7170 0.8503 0.763
C C55 4 0.0383 0.0810 0.8675 0.237
C C56 4 0.0603 0.6307 0.4429 0.763
C C57 4 0.0660 0.0035 0.1744 0.763
C C58 4 0.0707 0.0799 0.2168 0.237
C C59 4 0.0752 0.0030 0.1563 0.237
C C60 4 0.0848 0.1107 0.1064 0.237
C C61 4 0.0862 0.6753 0.3155 0.763
C C62 4 0.1108 0.5959 0.0770 1.0
C C63 4 0.1173 0.5177 0.4107 0.763
C C64 4 0.1208 0.1131 0.1397 0.763
C C65 4 0.1291 0.6192 0.4272 0.237
C C66 4 0.1418 0.5163 0.3758 0.237
C C67 4 0.1427 0.5991 0.3148 0.237
C C68 4 0.1523 0.5889 0.1399 1.0
C C69 4 0.1688 0.5316 0.0376 1.0
C C70 4 0.1754 0.5891 0.3634 0.763
C C71 4 0.2039 0.0662 0.9562 0.763
C C72 4 0.2513 0.5157 0.1641 1.0
C C73 4 0.2531 0.0672 0.8931 0.237
C C74 4 0.2699 0.0415 0.5607 1.0
C C75 4 0.3101 0.0500 0.6248 1.0
C C76 4 0.3283 0.0413 0.4566 1.0
C C77 4 0.3377 0.1114 0.5193 1.0
C C78 4 0.3538 0.6147 0.7731 1.0
C C79 4 0.3543 0.5722 0.8333 1.0
C C80 4 0.3590 0.1218 0.0318 0.763
C C81 4 0.3879 0.5273 0.7323 1.0
C C82 4 0.3932 0.0602 0.3530 1.0
C C83 4 0.4056 0.1070 0.4190 1.0
C C84 4 0.4258 0.1041 0.2510 1.0
C C85 4 0.4298 0.1486 0.3113 1.0
C C86 4 0.4399 0.1307 0.9194 0.237
S S87 4 0.4172 0.6225 0.5645 0.237
S S88 4 0.4787 0.1082 0.0886 0.763
N N89 4 0.2518 0.2061 0.8952 0.237
N N90 4 0.3626 0.0187 0.9064 0.237
N N91 4 0.3677 0.2398 0.9109 0.237
N N92 4 0.3967 0.6229 0.4096 0.237
N N93 4 0.2029 0.2023 0.9603 0.763
N N94 4 0.2972 0.0138 0.9991 0.763
N N95 4 0.2986 0.2355 0.0071 0.763
N N96 4 0.3281 0.6284 0.5070 0.763
O O97 4 0.4322 0.1617 0.5404 0.237
O O98 4 0.4808 0.1892 0.4442 0.763
]
|
[0.206,0.232,0.17,0.279,0.348,0.226,0.329,0.092,0.173,0.364,0.274,0.365,0.337,0.211,0.186,0.382,0.211,0.223,0.651,0.311,1.0,0.879,0.711,0.592,0.547,0.48,0.457,0.44,0.432,0.344,0.337,0.29,0.278,0.275,0.262,0.252,0.243,0.238,0.216,0.208]
|
COD
|
4117533
|
data_[Fe3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.2025]
_cell_length_b [5.2025]
_cell_length_c [7.0072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe3]'
_cell_volume [164.2485]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 3 0.0000 0.0000 0.0954 0.54
Fe Fe1 3 0.0000 0.0000 0.5158 0.46
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2206532
|
C18H24N10NiS2
|
data_[Ni4H96C72S8N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0020]
_cell_length_b [15.3000]
_cell_length_c [14.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH24C18(SN5)2]
_chemical_formula_sum '[Ni4 H96 C72 S8 N40]'
_cell_volume [2401.9254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2411 0.1273 0.2437 1.0
H H1 4 0.0189 0.5837 0.6425 1.0
H H2 4 0.0516 0.5865 0.3128 1.0
H H3 4 0.0654 0.6791 0.6270 1.0
H H4 4 0.0740 0.1615 0.8655 1.0
H H5 4 0.1092 0.2002 0.6312 1.0
H H6 4 0.1400 0.7408 0.2784 1.0
H H7 4 0.1501 0.7108 0.8752 1.0
H H8 4 0.1526 0.0471 0.6703 1.0
H H9 4 0.1532 0.5983 0.4699 1.0
H H10 4 0.1540 0.5521 0.8498 1.0
H H11 4 0.1949 0.1466 0.0193 1.0
H H12 4 0.2620 0.7372 0.3424 1.0
H H13 4 0.2709 0.5288 0.3212 1.0
H H14 4 0.2850 0.1249 0.4703 1.0
H H15 4 0.3405 0.6950 0.6770 1.0
H H16 4 0.3462 0.0340 0.8902 1.0
H H17 4 0.3524 0.1973 0.8446 1.0
H H18 4 0.3593 0.5395 0.6396 1.0
H H19 4 0.3605 0.6177 0.0462 1.0
H H20 4 0.4008 0.0026 0.7978 1.0
H H21 4 0.4050 0.1098 0.6247 1.0
H H22 4 0.4601 0.6337 0.2047 1.0
H H23 4 0.4650 0.5691 0.8810 1.0
H H24 4 0.4808 0.6708 0.8781 1.0
C C25 4 -0.0000 0.1386 0.8876 1.0
C C26 4 0.0136 0.6009 0.3666 1.0
C C27 4 0.0218 0.1250 0.3801 1.0
C C28 4 0.0706 0.6064 0.4534 1.0
C C29 4 0.1205 0.1331 0.0426 1.0
C C30 4 0.1639 0.1808 0.6794 1.0
C C31 4 0.1875 0.0957 0.7007 1.0
C C32 4 0.1933 0.7271 0.8221 1.0
C C33 4 0.2028 0.5665 0.8017 1.0
C C34 4 0.2969 0.1793 0.7962 1.0
C C35 4 0.3058 0.6481 0.7065 1.0
C C36 4 0.3151 0.5617 0.6872 1.0
C C37 4 0.3274 0.0191 0.8255 1.0
C C38 4 0.3608 0.1248 0.4456 1.0
C C39 4 0.4439 0.6212 0.0620 1.0
C C40 4 0.4460 0.1399 0.0939 1.0
C C41 4 0.4829 0.1170 0.5995 1.0
C C42 4 0.4998 0.6293 0.1498 1.0
S S43 4 0.1004 0.6259 0.0614 1.0
S S44 4 0.4528 0.6505 0.4831 1.0
N N45 4 0.0160 0.1258 0.9894 1.0
N N46 4 0.1053 0.1245 0.3384 1.0
N N47 4 0.1062 0.1191 0.1311 1.0
N N48 4 0.2328 0.2337 0.7396 1.0
N N49 4 0.2354 0.6493 0.7771 1.0
N N50 4 0.2524 0.5108 0.7457 1.0
N N51 4 0.2726 0.0953 0.7754 1.0
N N52 4 0.3747 0.1329 0.1481 1.0
N N53 4 0.3764 0.1302 0.3556 1.0
N N54 4 0.4667 0.1190 0.4974 1.0
]
|
[0.277,0.221,0.221,0.316,0.569,0.425,0.346,0.449,0.428,0.379,0.435,0.345,0.432,0.126,0.386,0.244,0.359,0.238,0.449,0.653,1.0,0.805,0.564,0.256,0.247,0.219,0.161,0.143,0.131,0.128,0.126,0.118,0.118,0.116,0.112,0.107,0.105,0.103,0.103,0.098]
|
COD
|
2108304
|
C14H9ClF3NO
|
data_[H36C56N4Cl4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.7658]
_cell_length_b [19.1333]
_cell_length_c [8.8369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H9C14NClOF3]
_chemical_formula_sum '[H36 C56 N4 Cl4 O4 F12]'
_cell_volume [1313.0342]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0546 0.0355 0.8554 1.0
H H1 4 0.0756 0.2760 0.7716 1.0
H H2 4 0.0822 0.2985 0.3523 1.0
H H3 4 0.2022 0.3672 0.9614 1.0
H H4 4 0.2170 0.7242 0.8320 1.0
H H5 4 0.2320 0.6210 0.6477 1.0
H H6 4 0.2358 0.4388 0.6704 1.0
H H7 4 0.2411 0.2018 0.1370 1.0
H H8 4 0.2497 0.0812 0.6811 1.0
C C9 4 0.0194 0.5856 0.1759 1.0
C C10 4 0.0375 0.7990 0.3995 1.0
C C11 4 0.0443 0.8712 0.4239 1.0
C C12 4 0.0558 0.3282 0.4353 1.0
C C13 4 0.0610 0.0846 0.8404 1.0
C C14 4 0.0733 0.2271 0.7909 1.0
C C15 4 0.1112 0.6690 0.9917 1.0
C C16 4 0.1405 0.7488 0.4965 1.0
C C17 4 0.1477 0.4119 0.6238 1.0
C C18 4 0.1532 0.6246 0.1114 1.0
C C19 4 0.1664 0.9019 0.5372 1.0
C C20 4 0.1754 0.1116 0.7355 1.0
C C21 4 0.1814 0.1831 0.7097 1.0
C C22 4 0.1841 0.3688 0.5009 1.0
N N23 4 0.2370 0.7128 0.9226 1.0
Cl Cl24 4 0.0672 0.5332 0.3320 1.0
O O25 4 0.1058 0.7425 0.6312 1.0
F F26 4 0.1053 0.9009 0.6792 1.0
F F27 4 0.1813 0.8687 0.0409 1.0
F F28 4 0.2021 0.9694 0.5070 1.0
]
|
[0.353,0.353,0.275,0.275,0.26,0.26,0.593,0.262,0.262,0.593,0.475,0.475,0.277,0.71,0.71,0.277,0.466,0.466,0.283,0.283,1.0,0.995,0.934,0.928,0.808,0.798,0.784,0.782,0.782,0.774,0.768,0.766,0.683,0.675,0.675,0.67,0.667,0.657,0.531,0.527]
|
COD
|
2232954
|
C19H12N2O3
|
data_[H48C76N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1530]
_cell_length_b [15.5030]
_cell_length_c [13.4460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C19N2O3]
_chemical_formula_sum '[H48 C76 N8 O12]'
_cell_volume [1464.8360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0279 0.5997 0.1013 1.0
H H1 2 0.0442 0.8234 0.6752 1.0
H H2 2 0.0498 0.5682 0.9361 1.0
H H3 2 0.0653 0.8375 0.5088 1.0
H H4 2 0.0771 0.9412 0.7824 1.0
H H5 2 0.0867 0.8545 0.3583 1.0
H H6 2 0.1244 0.6711 0.8293 1.0
H H7 2 0.1274 0.0747 0.7212 1.0
H H8 2 0.1718 0.1692 0.5818 1.0
H H9 2 0.1740 0.8137 0.8846 1.0
H H10 2 0.1818 0.0367 0.2479 1.0
H H11 2 0.2052 0.1884 0.4189 1.0
H H12 2 0.2992 0.6864 0.6097 1.0
H H13 2 0.3149 0.7217 0.4440 1.0
H H14 2 0.3384 0.4594 0.1769 1.0
H H15 2 0.3442 0.4448 0.0091 1.0
H H16 2 0.3553 0.4294 0.8580 1.0
H H17 2 0.3577 0.3400 0.2816 1.0
H H18 2 0.3624 0.6173 0.3311 1.0
H H19 2 0.3825 0.2384 0.7356 1.0
H H20 2 0.3857 0.2055 0.2172 1.0
H H21 2 0.4088 0.4760 0.3803 1.0
H H22 2 0.4132 0.1114 0.0747 1.0
H H23 2 0.4386 0.0927 0.9110 1.0
C C24 2 0.0560 0.6426 0.0581 1.0
C C25 2 0.0660 0.8776 0.6500 1.0
C C26 2 0.0706 0.6244 0.9595 1.0
C C27 2 0.0763 0.7665 0.1887 1.0
C C28 2 0.0786 0.8859 0.5504 1.0
C C29 2 0.0850 0.7274 0.0903 1.0
C C30 2 0.0851 0.9482 0.7147 1.0
C C31 2 0.1118 0.9677 0.5098 1.0
C C32 2 0.1131 0.9094 0.3367 1.0
C C33 2 0.1145 0.6860 0.8952 1.0
C C34 2 0.1157 0.0274 0.6779 1.0
C C35 2 0.1294 0.7899 0.0249 1.0
C C36 2 0.1297 0.9805 0.4066 1.0
C C37 2 0.1299 0.0395 0.5766 1.0
C C38 2 0.1445 0.7711 0.9279 1.0
C C39 2 0.1526 0.8722 0.0797 1.0
C C40 2 0.1629 0.1218 0.5388 1.0
C C41 2 0.1675 0.0640 0.3758 1.0
C C42 2 0.1821 0.1335 0.4416 1.0
C C43 2 0.3197 0.6441 0.5638 1.0
C C44 2 0.3291 0.6646 0.4651 1.0
C C45 2 0.3393 0.5188 0.6904 1.0
C C46 2 0.3413 0.5595 0.5920 1.0
C C47 2 0.3496 0.4047 0.1502 1.0
C C48 2 0.3542 0.3960 0.0499 1.0
C C49 2 0.3593 0.6019 0.3976 1.0
C C50 2 0.3615 0.3332 0.2133 1.0
C C51 2 0.3724 0.3741 0.8346 1.0
C C52 2 0.3735 0.4963 0.5237 1.0
C C53 2 0.3737 0.3145 0.0070 1.0
C C54 2 0.3785 0.2534 0.1750 1.0
C C55 2 0.3846 0.5177 0.4259 1.0
C C56 2 0.3849 0.3017 0.9029 1.0
C C57 2 0.3854 0.2425 0.0723 1.0
C C58 2 0.3951 0.4126 0.5758 1.0
C C59 2 0.4081 0.1592 0.0325 1.0
C C60 2 0.4123 0.2193 0.8697 1.0
C C61 2 0.4222 0.1479 0.9352 1.0
N N62 2 0.1193 0.8543 0.1776 1.0
N N63 2 0.1344 0.9208 0.2452 1.0
N N64 2 0.3725 0.4302 0.6756 1.0
N N65 2 0.3847 0.3625 0.7421 1.0
O O66 2 0.0403 0.7341 0.2640 1.0
O O67 2 0.1927 0.0814 0.2813 1.0
O O68 2 0.1942 0.9425 0.0526 1.0
O O69 2 0.3137 0.5503 0.7685 1.0
O O70 2 0.4235 0.3424 0.5455 1.0
O O71 2 0.4345 0.2010 0.7743 1.0
]
|
[0.277,0.285,0.162,0.578,0.285,0.312,0.289,0.3,0.474,0.573,0.474,0.098,0.568,0.35,0.571,0.523,0.3,0.224,0.193,0.257,1.0,0.494,0.258,0.238,0.137,0.137,0.137,0.135,0.104,0.104,0.103,0.093,0.078,0.051,0.051,0.051,0.05,0.047,0.046,0.046]
|
COD
|
2241497
|
C50H46N2NiO4
|
data_[Ni4H184C200N8O16]
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 [P-1]
_cell_length_a [12.4401]
_cell_length_b [16.8987]
_cell_length_c [21.5185]
_cell_angle_alpha [100.8430]
_cell_angle_beta [100.0290]
_cell_angle_gamma [99.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH46C50(NO2)2]
_chemical_formula_sum '[Ni4 H184 C200 N8 O16]'
_cell_volume [4276.0601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1628 0.5328 0.5579 1.0
Ni Ni1 2 0.3558 0.9762 0.9685 1.0
H H2 2 0.0024 0.4926 0.1467 1.0
H H3 2 0.0073 0.1317 0.3431 1.0
H H4 2 0.0119 0.7552 0.8809 1.0
H H5 2 0.0150 0.6590 0.4538 1.0
H H6 2 0.0163 0.5646 0.9242 1.0
H H7 2 0.0163 0.7102 0.9402 1.0
H H8 2 0.0167 0.4969 0.2459 1.0
H H9 2 0.0208 0.3770 0.4585 1.0
H H10 2 0.0257 0.2426 0.7293 1.0
H H11 2 0.0270 0.0804 0.1985 1.0
H H12 2 0.0430 0.8775 0.4780 1.0
H H13 2 0.0482 0.0864 0.4382 1.0
H H14 2 0.0543 0.0638 0.7118 1.0
H H15 2 0.0545 0.8599 0.1246 1.0
H H16 2 0.0549 0.1219 0.9921 1.0
H H17 2 0.0695 0.7502 0.7947 1.0
H H18 2 0.0767 0.3058 0.8628 1.0
H H19 2 0.0906 0.1366 0.8188 1.0
H H20 2 0.0941 0.5843 0.0502 1.0
H H21 2 0.1040 0.3558 0.9366 1.0
H H22 2 0.1111 0.4043 0.8798 1.0
H H23 2 0.1132 0.3232 0.4719 1.0
H H24 2 0.1134 0.3425 0.5752 1.0
H H25 2 0.1142 0.9448 0.9915 1.0
H H26 2 0.1146 0.5701 0.8851 1.0
H H27 2 0.1167 0.3630 0.7054 1.0
H H28 2 0.1209 0.7222 0.9063 1.0
H H29 2 0.1260 0.0052 0.3396 1.0
H H30 2 0.1288 0.9653 0.8880 1.0
H H31 2 0.1433 0.6542 0.1669 1.0
H H32 2 0.1600 0.2598 0.2621 1.0
H H33 2 0.1616 0.3939 0.1188 1.0
H H34 2 0.1643 0.3874 0.3284 1.0
H H35 2 0.1648 0.5157 0.0617 1.0
H H36 2 0.1664 0.3432 0.1747 1.0
H H37 2 0.1688 0.8015 0.3049 1.0
H H38 2 0.1707 0.4402 0.1922 1.0
H H39 2 0.1737 0.7942 0.4890 1.0
H H40 2 0.1805 0.5987 0.3785 1.0
H H41 2 0.1900 0.5708 0.0109 1.0
H H42 2 0.1973 0.1464 0.1809 1.0
H H43 2 0.2071 0.5825 0.1802 1.0
H H44 2 0.2107 0.7447 0.5833 1.0
H H45 2 0.2241 0.7860 0.1651 1.0
H H46 2 0.2260 0.3100 0.0110 1.0
H H47 2 0.2322 0.2989 0.8024 1.0
H H48 2 0.2326 0.1597 0.3044 1.0
H H49 2 0.2327 0.9976 0.7554 1.0
H H50 2 0.2588 0.0099 0.6525 1.0
H H51 2 0.2599 0.3976 0.8188 1.0
H H52 2 0.2694 0.0084 0.2835 1.0
H H53 2 0.2707 0.7203 0.3563 1.0
H H54 2 0.2707 0.6770 0.2053 1.0
H H55 2 0.2779 0.7311 0.8391 1.0
H H56 2 0.2968 0.6076 0.7756 1.0
H H57 2 0.3025 0.4305 0.9903 1.0
H H58 2 0.3054 0.3793 0.6573 0.293
H H59 2 0.3056 0.4766 0.9319 1.0
H H60 2 0.3135 0.6808 0.0039 1.0
H H61 2 0.3157 0.1871 0.4147 1.0
H H62 2 0.3198 0.2141 0.8489 1.0
H H63 2 0.3236 0.3156 0.4821 1.0
H H64 2 0.3274 0.3610 0.5854 0.293
H H65 2 0.3378 0.9047 0.8151 1.0
H H66 2 0.3475 0.4612 0.6091 0.707
H H67 2 0.3561 0.3489 0.8370 1.0
H H68 2 0.3580 0.5539 0.1258 1.0
H H69 2 0.3586 0.4864 0.6858 0.707
H H70 2 0.3649 0.3537 0.6945 0.707
H H71 2 0.3685 0.3161 0.6210 0.707
H H72 2 0.3707 0.3086 0.6356 0.293
H H73 2 0.3745 0.5098 0.6291 0.293
H H74 2 0.3805 0.5753 0.2713 0.707
H H75 2 0.3913 0.6029 0.0728 1.0
H H76 2 0.3914 0.4606 0.3825 1.0
H H77 2 0.3917 0.4842 0.2779 0.707
H H78 2 0.3992 0.4258 0.9503 1.0
H H79 2 0.4062 0.5170 0.7056 0.293
H H80 2 0.4130 0.5445 0.2614 0.293
H H81 2 0.4138 0.1012 0.6417 1.0
H H82 2 0.4223 0.6485 0.1478 1.0
H H83 2 0.4240 0.5345 0.8181 1.0
H H84 2 0.4355 0.8946 0.6018 1.0
H H85 2 0.4417 0.5382 0.6519 0.707
H H86 2 0.4469 0.6415 0.2922 0.293
H H87 2 0.4504 0.1631 0.2288 1.0
H H88 2 0.4505 0.6578 0.6060 1.0
H H89 2 0.4572 0.9636 0.8219 1.0
H H90 2 0.4582 0.8336 0.8597 1.0
H H91 2 0.4584 0.8175 0.2658 1.0
H H92 2 0.4615 0.0842 0.0938 1.0
H H93 2 0.4630 0.4127 0.0789 1.0
H H94 2 0.4644 0.3097 0.6789 0.707
H H95 2 0.4709 0.4029 0.7446 0.293
H H96 2 0.4709 0.5334 0.2405 0.707
H H97 2 0.4834 0.2908 0.0147 1.0
H H98 2 0.4843 0.8298 0.1632 1.0
H H99 2 0.4850 0.3028 0.2816 1.0
H H100 2 0.4967 0.0664 0.2869 1.0
H H101 2 0.4978 0.2937 0.5718 1.0
H H102 2 0.4984 0.5529 0.6690 0.293
C C103 2 0.0045 0.9352 0.2654 1.0
C C104 2 0.0050 0.8798 0.5663 1.0
C C105 2 0.0098 0.3714 0.1484 1.0
C C106 2 0.0141 0.5526 0.7430 1.0
C C107 2 0.0164 0.7258 0.2934 1.0
C C108 2 0.0168 0.1078 0.7979 1.0
C C109 2 0.0233 0.6274 0.7857 1.0
C C110 2 0.0236 0.6066 0.3388 1.0
C C111 2 0.0286 0.8522 0.6225 1.0
C C112 2 0.0327 0.0889 0.1567 1.0
C C113 2 0.0336 0.5617 0.8812 1.0
C C114 2 0.0368 0.4673 0.6423 1.0
C C115 2 0.0376 0.3463 0.6929 1.0
C C116 2 0.0392 0.7115 0.8990 1.0
C C117 2 0.0491 0.5477 0.6835 1.0
C C118 2 0.0492 0.1140 0.0341 1.0
C C119 2 0.0513 0.9259 0.9564 1.0
C C120 2 0.0589 0.8582 0.5166 1.0
C C121 2 0.0597 0.9382 0.8948 1.0
C C122 2 0.0627 0.3715 0.5518 1.0
C C123 2 0.0646 0.6985 0.7666 1.0
C C124 2 0.0693 0.8904 0.1682 1.0
C C125 2 0.0885 0.3741 0.4891 1.0
C C126 2 0.0986 0.6209 0.6667 1.0
C C127 2 0.0994 0.6980 0.7083 1.0
C C128 2 0.1044 0.8011 0.6294 1.0
C C129 2 0.1110 0.9767 0.2955 1.0
C C130 2 0.1235 0.3543 0.8943 1.0
C C131 2 0.1318 0.7516 0.3128 1.0
C C132 2 0.1318 0.7815 0.6954 1.0
C C133 2 0.1336 0.1287 0.1462 1.0
C C134 2 0.1361 0.8084 0.5230 1.0
C C135 2 0.1381 0.6312 0.3570 1.0
C C136 2 0.1390 0.3888 0.1596 1.0
C C137 2 0.1418 0.1429 0.0849 1.0
C C138 2 0.1585 0.7794 0.5792 1.0
C C139 2 0.1678 0.5705 0.0524 1.0
C C140 2 0.1764 0.9337 0.1987 1.0
C C141 2 0.1917 0.7037 0.3438 1.0
C C142 2 0.1928 0.2708 0.3069 1.0
C C143 2 0.1958 0.3471 0.3463 1.0
C C144 2 0.1965 0.9777 0.2626 1.0
C C145 2 0.2152 0.6373 0.1705 1.0
C C146 2 0.2361 0.2116 0.3317 1.0
C C147 2 0.2448 0.3639 0.4114 1.0
C C148 2 0.2451 0.4445 0.4557 1.0
C C149 2 0.2473 0.3498 0.8999 1.0
C C150 2 0.2475 0.2653 0.9861 1.0
C C151 2 0.2477 0.1913 0.0778 1.0
C C152 2 0.2529 0.7905 0.1276 1.0
C C153 2 0.2536 0.6347 0.1065 1.0
C C154 2 0.2633 0.1976 0.0102 1.0
C C155 2 0.2674 0.2740 0.9241 1.0
C C156 2 0.2695 0.7188 0.0891 1.0
C C157 2 0.2716 0.9410 0.1631 1.0
C C158 2 0.2762 0.8669 0.1139 1.0
C C159 2 0.2765 0.3487 0.8336 1.0
C C160 2 0.2852 0.2280 0.3971 1.0
C C161 2 0.2898 0.3044 0.4373 1.0
C C162 2 0.2959 0.0350 0.7511 1.0
C C163 2 0.2992 0.1311 0.9740 1.0
C C164 2 0.3046 0.2098 0.8900 1.0
C C165 2 0.3056 0.7286 0.0324 1.0
C C166 2 0.3112 0.0423 0.6899 1.0
C C167 2 0.3164 0.8771 0.0565 1.0
C C168 2 0.3203 0.4277 0.9474 1.0
C C169 2 0.3210 0.5966 0.4905 1.0
C C170 2 0.3216 0.1384 0.9123 1.0
C C171 2 0.3216 0.5177 0.4523 1.0
C C172 2 0.3300 0.7014 0.8560 1.0
C C173 2 0.3309 0.8043 0.0150 1.0
C C174 2 0.3410 0.6281 0.8182 1.0
C C175 2 0.3571 0.0722 0.8723 1.0
C C176 2 0.3582 0.3631 0.6310 0.293
C C177 2 0.3666 0.6075 0.1139 1.0
C C178 2 0.3719 0.0819 0.8061 1.0
C C179 2 0.3763 0.8099 0.9574 1.0
C C180 2 0.3908 0.5133 0.4072 1.0
C C181 2 0.3944 0.7315 0.9183 1.0
C C182 2 0.3950 0.6660 0.4825 1.0
C C183 2 0.4000 0.4831 0.6509 0.707
C C184 2 0.4027 0.0966 0.6835 1.0
C C185 2 0.4049 0.7520 0.5206 1.0
C C186 2 0.4049 0.9393 0.8464 1.0
C C187 2 0.4139 0.3441 0.6640 0.707
C C188 2 0.4171 0.5852 0.8432 1.0
C C189 2 0.4328 0.5386 0.2768 0.707
C C190 2 0.4340 0.5088 0.6654 0.293
C C191 2 0.4380 0.7723 0.5925 1.0
C C192 2 0.4531 0.8544 0.6252 1.0
C C193 2 0.4581 0.6580 0.4348 1.0
C C194 2 0.4585 0.5820 0.3967 1.0
C C195 2 0.4596 0.8882 0.8869 1.0
C C196 2 0.4614 0.7139 0.6276 1.0
C C197 2 0.4636 0.1373 0.7994 1.0
C C198 2 0.4680 0.4256 0.6536 0.293
C C199 2 0.4718 0.6887 0.9428 1.0
C C200 2 0.4750 0.5908 0.2833 0.293
C C201 2 0.4790 0.1447 0.7386 1.0
C C202 2 0.4808 0.1798 0.2741 1.0
C C203 2 0.4817 0.4258 0.6603 0.707
C C204 2 0.4832 0.6162 0.9048 1.0
C C205 2 0.4933 0.8776 0.6913 1.0
C C206 2 0.4993 0.2626 0.3056 1.0
N N207 2 0.0763 0.4566 0.5896 1.0
N N208 2 0.1763 0.4456 0.4950 1.0
N N209 2 0.3728 0.0055 0.8906 1.0
N N210 2 0.3973 0.8782 0.9385 1.0
O O211 2 0.1455 0.6218 0.6170 1.0
O O212 2 0.1684 0.8407 0.7413 1.0
O O213 2 0.2542 0.6093 0.5305 1.0
O O214 2 0.3096 0.0696 0.0005 1.0
O O215 2 0.3214 0.2282 0.1242 1.0
O O216 2 0.3346 0.9502 0.0449 1.0
O O217 2 0.3426 0.0041 0.1776 1.0
O O218 2 0.3979 0.8066 0.4913 1.0
]
|
[0.262,0.068,0.267,0.207,0.199,0.441,0.237,0.205,0.236,0.085,0.202,0.474,0.21,0.306,0.271,0.336,0.217,0.091,0.198,0.237,1.0,0.978,0.628,0.624,0.615,0.515,0.457,0.446,0.43,0.363,0.309,0.288,0.286,0.279,0.254,0.251,0.251,0.234,0.231,0.224]
|
COD
|
2018537
|
C13H10ClN3O2
|
data_[H40C52N12Cl4O8]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [9.7426]
_cell_length_b [6.1015]
_cell_length_c [22.8233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H10C13N3ClO2]
_chemical_formula_sum '[H40 C52 N12 Cl4 O8]'
_cell_volume [1283.2823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0295 0.3147 0.7553 1.0
H H1 2 0.0327 0.3741 0.1941 1.0
H H2 2 0.0876 0.0520 0.4983 1.0
H H3 2 0.1495 0.3543 0.4257 1.0
H H4 2 0.2706 0.4756 0.1299 1.0
H H5 2 0.2958 0.0313 0.8747 1.0
H H6 2 0.3361 0.4874 0.0073 1.0
H H7 2 0.3403 0.0111 0.2408 1.0
H H8 2 0.4856 0.1807 0.9555 1.0
H H9 2 0.4942 0.3271 0.1926 1.0
H H10 2 0.5335 0.4849 0.8799 1.0
H H11 2 0.5623 0.1352 0.8032 1.0
H H12 2 0.6322 0.4636 0.5773 1.0
H H13 2 0.6325 0.1520 0.6386 1.0
H H14 2 0.7133 0.3750 0.2753 1.0
H H15 2 0.7254 0.3656 0.4609 1.0
H H16 2 0.8298 0.0699 0.5346 1.0
H H17 2 0.9022 0.1067 0.9171 1.0
H H18 2 0.9132 0.3688 0.3464 1.0
H H19 2 0.9173 0.1730 0.1053 1.0
C C20 2 0.0069 0.3903 0.9130 1.0
C C21 2 0.0995 0.0896 0.9833 1.0
C C22 2 0.1368 0.4961 0.4403 1.0
C C23 2 0.2271 0.2072 0.0092 1.0
C C24 2 0.2477 0.4106 0.9888 1.0
C C25 2 0.2893 0.2450 0.6805 1.0
C C26 2 0.3305 0.4464 0.6649 1.0
C C27 2 0.3726 0.1271 0.7312 1.0
C C28 2 0.3831 0.0488 0.3925 1.0
C C29 2 0.3998 0.2574 0.3708 1.0
C C30 2 0.4631 0.4665 0.2020 1.0
C C31 2 0.4960 0.0389 0.9403 1.0
C C32 2 0.5038 0.2132 0.7679 1.0
C C33 2 0.5242 0.3734 0.3955 1.0
C C34 2 0.5490 0.4145 0.7526 1.0
C C35 2 0.6237 0.0758 0.4665 1.0
C C36 2 0.6383 0.2847 0.4437 1.0
C C37 2 0.7133 0.4326 0.6129 1.0
C C38 2 0.7134 0.2485 0.6492 1.0
C C39 2 0.7413 0.0093 0.0192 1.0
C C40 2 0.8320 0.2087 0.7004 1.0
C C41 2 0.8339 0.4298 0.1295 1.0
C C42 2 0.8953 0.4919 0.8611 1.0
C C43 2 0.9504 0.3449 0.7188 1.0
C C44 2 0.9519 0.4708 0.1826 1.0
C C45 2 0.9903 0.1845 0.9352 1.0
N N46 2 0.1536 0.1509 0.6407 1.0
N N47 2 0.6800 0.4937 0.2865 1.0
N N48 2 0.7258 0.1901 0.0448 1.0
N N49 2 0.7736 0.3964 0.8350 1.0
N N50 2 0.8306 0.0165 0.7382 1.0
N N51 2 0.8409 0.2485 0.0950 1.0
Cl Cl52 2 0.2568 0.3693 0.3112 1.0
Cl Cl53 2 0.3664 0.0838 0.0687 1.0
O O54 2 0.0814 0.2538 0.5954 1.0
O O55 2 0.1194 0.0315 0.1549 1.0
O O56 2 0.7216 0.1004 0.2220 1.0
O O57 2 0.9367 0.0176 0.2841 1.0
]
|
[0.394,0.383,0.375,0.375,0.373,0.364,0.207,0.216,0.325,0.325,0.338,0.338,0.351,0.179,0.161,0.357,0.343,0.346,0.229,0.242,1.0,0.999,0.913,0.895,0.458,0.455,0.381,0.38,0.306,0.304,0.264,0.262,0.231,0.229,0.229,0.229,0.215,0.212,0.196,0.194]
|
COD
|
2236067
|
C21H14ClNO2S
|
data_[H112C168S8N8Cl8O16]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.4598]
_cell_length_b [19.3131]
_cell_length_c [24.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C21SNClO2]
_chemical_formula_sum '[H112 C168 S8 N8 Cl8 O16]'
_cell_volume [3515.3823]
_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 0.0113 0.1271 0.6137 1.0
H H1 8 0.0138 0.6477 0.6803 1.0
H H2 8 0.0177 0.1357 0.7093 1.0
H H3 8 0.0647 0.2460 0.6265 1.0
H H4 8 0.0964 0.5562 0.0905 1.0
H H5 8 0.1265 0.5837 0.6068 1.0
H H6 8 0.1340 0.5562 0.7364 1.0
H H7 8 0.1463 0.5187 0.5319 1.0
H H8 8 0.1499 0.5899 0.1805 1.0
H H9 8 0.1730 0.1878 0.1984 1.0
H H10 8 0.1825 0.0688 0.5268 1.0
H H11 8 0.1917 0.2115 0.4247 1.0
H H12 8 0.2039 0.5341 0.2754 1.0
H H13 8 0.2128 0.6203 0.0180 1.0
C C14 8 0.0061 0.1629 0.8562 1.0
C C15 8 0.0281 0.6466 0.5468 1.0
C C16 8 0.0477 0.5993 0.8076 1.0
C C17 8 0.0510 0.5945 0.8643 1.0
C C18 8 0.0597 0.6248 0.6002 1.0
C C19 8 0.0686 0.2081 0.9632 1.0
C C20 8 0.0962 0.2376 0.0195 1.0
C C21 8 0.1004 0.2229 0.8660 1.0
C C22 8 0.1296 0.2462 0.9188 1.0
C C23 8 0.1322 0.2134 0.1191 1.0
C C24 8 0.1385 0.5517 0.7751 1.0
C C25 8 0.1481 0.5405 0.8881 1.0
C C26 8 0.1632 0.1936 0.0648 1.0
C C27 8 0.1662 0.5963 0.0978 1.0
C C28 8 0.1980 0.1747 0.1617 1.0
C C29 8 0.1982 0.6161 0.1511 1.0
C C30 8 0.2047 0.5542 0.5088 1.0
C C31 8 0.2347 0.0017 0.2978 1.0
C C32 8 0.2350 0.6344 0.0546 1.0
C C33 8 0.2398 0.0070 0.3549 1.0
C C34 8 0.2423 0.5259 0.4530 1.0
S S35 8 0.1540 0.5680 0.3955 1.0
N N36 8 0.1614 0.5283 0.9441 1.0
Cl Cl37 8 0.1853 0.2300 0.3106 1.0
O O38 8 0.0685 0.2007 0.5265 1.0
O O39 8 0.0890 0.6120 0.5015 1.0
]
|
[0.257,0.519,0.287,0.336,0.154,0.265,0.554,0.161,0.284,0.308,0.296,0.485,0.31,0.608,0.352,0.185,0.634,0.518,0.206,0.238,1.0,0.751,0.558,0.487,0.389,0.36,0.359,0.358,0.336,0.318,0.307,0.298,0.294,0.292,0.286,0.28,0.261,0.259,0.255,0.251]
|
COD
|
2234722
|
C17H14N2OS
|
data_[H56C68S4N8O4]
loop_
_atom_type_symbol
_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 [5.6915]
_cell_length_b [15.1889]
_cell_length_c [16.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17SN2O]
_chemical_formula_sum '[H56 C68 S4 N8 O4]'
_cell_volume [1421.3174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0244 0.1521 0.4553 1.0
H H1 4 0.0555 0.6388 0.8055 1.0
H H2 4 0.0663 0.6684 0.4212 1.0
H H3 4 0.1911 0.6059 0.9420 1.0
H H4 4 0.1937 0.6661 0.2506 1.0
H H5 4 0.2576 0.1002 0.1643 1.0
H H6 4 0.2682 0.5153 0.2398 1.0
H H7 4 0.3011 0.2155 0.7281 1.0
H H8 4 0.3371 0.7346 0.6617 1.0
H H9 4 0.3778 0.0639 0.4519 1.0
H H10 4 0.4160 0.7287 0.5087 1.0
H H11 4 0.4520 0.0890 0.9793 1.0
H H12 4 0.4761 0.7421 0.3741 1.0
H H13 4 0.4833 0.0356 0.6384 1.0
C C14 4 0.0339 0.1566 0.6530 1.0
C C15 4 0.0471 0.6375 0.9283 1.0
C C16 4 0.0612 0.6070 0.4099 1.0
C C17 4 0.0823 0.1644 0.5106 1.0
C C18 4 0.1226 0.0694 0.1385 1.0
C C19 4 0.1890 0.0302 0.9174 1.0
C C20 4 0.2458 0.2019 0.6729 1.0
C C21 4 0.2815 0.6452 0.2098 1.0
C C22 4 0.2839 0.1847 0.9181 1.0
C C23 4 0.2971 0.2096 0.5301 1.0
C C24 4 0.3251 0.5557 0.2033 1.0
C C25 4 0.3664 0.7042 0.1566 1.0
C C26 4 0.3778 0.2277 0.6118 1.0
C C27 4 0.4353 0.2432 0.4639 1.0
C C28 4 0.4528 0.5256 0.1430 1.0
C C29 4 0.4639 0.0849 0.4107 1.0
C C30 4 0.4940 0.6748 0.0956 1.0
S S31 4 0.0765 0.5420 0.6466 1.0
N N32 4 0.2410 0.5505 0.4420 1.0
N N33 4 0.3350 0.1004 0.9434 1.0
O O34 4 0.1201 0.2014 0.8646 1.0
]
|
[0.278,0.24,0.242,0.203,0.334,0.234,0.264,0.317,0.204,0.57,0.372,0.411,0.381,0.566,0.219,0.119,0.441,0.479,0.479,0.675,1.0,0.593,0.443,0.371,0.323,0.316,0.297,0.29,0.282,0.276,0.255,0.215,0.194,0.175,0.166,0.16,0.159,0.158,0.156,0.145]
|
COD
|
2216283
|
C42H28Ag2N6O12
|
data_[Ag4H56C84N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5730]
_cell_length_b [7.7160]
_cell_length_c [16.6620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH14C21(NO2)3]
_chemical_formula_sum '[Ag4 H56 C84 N12 O24]'
_cell_volume [1809.4009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3830 0.2073 0.5375 1.0
H H1 4 0.0120 0.5760 0.1850 1.0
H H2 4 0.0616 0.1293 0.2037 1.0
H H3 4 0.1229 0.1514 0.5051 1.0
H H4 4 0.1270 0.0840 0.7720 1.0
H H5 4 0.1354 0.6415 0.5150 1.0
H H6 4 0.1627 0.5823 0.7839 1.0
H H7 4 0.2126 0.1219 0.3860 1.0
H H8 4 0.2573 0.6799 0.2776 1.0
H H9 4 0.2948 0.6477 0.1254 1.0
H H10 4 0.3076 0.5719 0.5802 1.0
H H11 4 0.3314 0.0873 0.8249 1.0
H H12 4 0.4199 0.0997 0.2936 1.0
H H13 4 0.4282 0.0142 0.6869 1.0
H H14 4 0.4417 0.6462 0.9839 1.0
C C15 4 0.0123 0.7419 0.0178 1.0
C C16 4 0.0438 0.1585 0.1476 1.0
C C17 4 0.0466 0.6142 0.4004 1.0
C C18 4 0.0477 0.6871 0.1063 1.0
C C19 4 0.0746 0.6672 0.4829 1.0
C C20 4 0.0801 0.2066 0.5293 1.0
C C21 4 0.1078 0.2457 0.1128 1.0
C C22 4 0.1137 0.5066 0.3666 1.0
C C23 4 0.2066 0.2106 0.6646 1.0
C C24 4 0.2204 0.5966 0.8233 1.0
C C25 4 0.2502 0.0248 0.3853 1.0
C C26 4 0.2762 0.7386 0.8198 1.0
C C27 4 0.3546 0.6966 0.1319 1.0
C C28 4 0.3615 0.6367 0.6045 1.0
C C29 4 0.3618 0.7416 0.3808 1.0
C C30 4 0.3856 0.6326 0.9423 1.0
C C31 4 0.4241 0.5933 0.3783 1.0
C C32 4 0.4358 0.5982 0.1694 1.0
C C33 4 0.4529 0.5690 0.6150 1.0
C C34 4 0.4669 0.1673 0.8472 1.0
C C35 4 0.4735 0.1642 0.3189 1.0
N N36 4 0.3320 0.0074 0.4449 1.0
N N37 4 0.3902 0.0606 0.8445 1.0
N N38 4 0.4815 0.0938 0.0955 1.0
O O39 4 0.0167 0.1063 0.3636 1.0
O O40 4 0.0832 0.0325 0.7873 1.0
O O41 4 0.1281 0.7121 0.1465 1.0
O O42 4 0.1900 0.0415 0.9103 1.0
O O43 4 0.2144 0.1743 0.7416 1.0
O O44 4 0.2735 0.2140 0.6332 1.0
]
|
[0.407,0.377,0.302,0.301,0.14,0.245,0.518,0.539,0.289,0.598,0.463,0.245,0.455,0.667,0.443,0.307,0.568,0.402,0.671,0.539,1.0,0.921,0.912,0.767,0.72,0.716,0.626,0.603,0.553,0.514,0.511,0.509,0.505,0.502,0.491,0.49,0.47,0.467,0.466,0.466]
|
COD
|
2004998
|
C6H13NO2
|
data_[H52C24N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.6810]
_cell_length_b [5.3010]
_cell_length_c [13.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H13C6NO2]
_chemical_formula_sum '[H52 C24 N4 O8]'
_cell_volume [712.0724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0041 0.0130 0.8062 1.0
H H1 2 0.0300 0.8350 0.6180 1.0
H H2 2 0.0442 0.7250 0.9400 1.0
H H3 2 0.0588 0.7490 0.7787 1.0
H H4 2 0.0840 0.2320 0.6605 1.0
H H5 2 0.1080 0.9030 0.5454 1.0
H H6 2 0.1180 0.9920 0.9585 1.0
H H7 2 0.1627 0.9970 0.1956 1.0
H H8 2 0.1700 0.7390 0.6180 1.0
H H9 2 0.1863 0.3610 0.8358 1.0
H H10 2 0.1981 0.7390 0.2391 1.0
H H11 2 0.2058 0.7540 0.9309 1.0
H H12 2 0.2501 0.8140 0.1440 1.0
H H13 2 0.2750 0.9120 0.7699 1.0
H H14 2 0.3000 0.2060 0.8845 1.0
H H15 2 0.3030 0.6520 0.3960 1.0
H H16 2 0.3200 0.3400 0.7940 1.0
H H17 2 0.3369 0.3570 0.2233 1.0
H H18 2 0.3425 0.1770 0.0704 1.0
H H19 2 0.3590 0.8030 0.4801 1.0
H H20 2 0.4189 0.1330 0.3935 1.0
H H21 2 0.4380 0.8580 0.2539 1.0
H H22 2 0.4520 0.7140 0.4151 1.0
H H23 2 0.4660 0.3800 0.0883 1.0
H H24 2 0.4930 0.2873 0.2522 1.0
H H25 2 0.4990 0.0850 0.0998 1.0
C C26 2 0.0837 0.9018 0.8138 1.0
C C27 2 0.1158 0.8372 0.9204 1.0
C C28 2 0.1615 0.1041 0.6630 1.0
C C29 2 0.2033 0.0281 0.7690 1.0
C C30 2 0.2055 0.1312 0.3836 1.0
C C31 2 0.2304 0.8721 0.2040 1.0
C C32 2 0.2579 0.2567 0.8266 1.0
C C33 2 0.2857 0.2198 0.6183 1.0
C C34 2 0.3471 0.0176 0.3670 1.0
C C35 2 0.3628 0.9810 0.2587 1.0
C C36 2 0.4075 0.2312 0.2157 1.0
C C37 2 0.4308 0.2170 0.1090 1.0
N N38 2 0.1113 0.8764 0.6057 1.0
N N39 2 0.3662 0.7725 0.4199 1.0
O O40 2 0.1163 0.9833 0.4126 1.0
O O41 2 0.1851 0.3602 0.3635 1.0
O O42 2 0.2957 0.4557 0.6154 1.0
O O43 2 0.3729 0.0636 0.5912 1.0
]
|
[0.358,0.285,0.212,0.382,0.591,0.375,0.794,0.399,0.403,0.585,0.527,0.666,0.432,0.262,0.79,0.607,0.495,0.935,0.632,0.227,1.0,0.753,0.64,0.596,0.456,0.446,0.444,0.411,0.346,0.325,0.306,0.302,0.292,0.272,0.265,0.259,0.239,0.239,0.234,0.23]
|
COD
|
2232736
|
C21H16F2O3
|
data_[H64C84O12F8]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [8.1270]
_cell_length_b [9.4681]
_cell_length_c [22.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C21O3F2]
_chemical_formula_sum '[H64 C84 O12 F8]'
_cell_volume [1718.2090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0018 0.0745 0.2076 1.0
H H1 4 0.0357 0.9185 0.9300 1.0
H H2 4 0.0686 0.7746 0.4373 1.0
H H3 4 0.0864 0.6713 0.1022 1.0
H H4 4 0.0873 0.6991 0.7990 1.0
H H5 4 0.0891 0.1010 0.9987 1.0
H H6 4 0.0913 0.6010 0.1934 1.0
H H7 4 0.1068 0.8860 0.6164 1.0
H H8 4 0.1279 0.8697 0.0539 1.0
H H9 4 0.1665 0.7034 0.6840 1.0
H H10 4 0.1820 0.2301 0.7621 1.0
H H11 4 0.1932 0.1906 0.5695 1.0
H H12 4 0.2085 0.5664 0.8040 1.0
H H13 4 0.2153 0.0784 0.5165 1.0
H H14 4 0.2260 0.7978 0.3609 1.0
H H15 4 0.2347 0.2825 0.3286 1.0
C C16 4 0.0003 0.4690 0.0927 1.0
C C17 4 0.0005 0.2623 0.9475 1.0
C C18 4 0.0067 0.0134 0.9210 1.0
C C19 4 0.0079 0.5339 0.2021 1.0
C C20 4 0.0185 0.8608 0.4492 1.0
C C21 4 0.0347 0.3766 0.9916 1.0
C C22 4 0.0395 0.1223 0.9613 1.0
C C23 4 0.0468 0.0188 0.2389 1.0
C C24 4 0.0580 0.9519 0.3444 1.0
C C25 4 0.0690 0.5479 0.6322 1.0
C C26 4 0.0749 0.5956 0.0746 1.0
C C27 4 0.0776 0.7915 0.6069 1.0
C C28 4 0.1130 0.5015 0.9747 1.0
C C29 4 0.1131 0.6837 0.6471 1.0
C C30 4 0.1318 0.6104 0.0163 1.0
C C31 4 0.1670 0.9213 0.2278 1.0
C C32 4 0.1716 0.6534 0.8236 1.0
C C33 4 0.1798 0.8543 0.3300 1.0
C C34 4 0.1854 0.5224 0.9133 1.0
C C35 4 0.2343 0.8411 0.0371 1.0
C C36 4 0.2354 0.8373 0.2716 1.0
O O37 4 0.1030 0.6194 0.8820 1.0
O O38 4 0.1948 0.5402 0.3948 1.0
O O39 4 0.2100 0.7280 0.9954 1.0
F F40 4 0.0985 0.4423 0.6724 1.0
F F41 4 0.2209 0.9049 0.1702 1.0
]
|
[0.268,0.279,0.265,0.213,0.208,0.277,0.179,0.583,0.3,0.382,0.321,0.34,0.342,0.238,0.165,0.63,0.427,0.182,0.297,0.507,1.0,0.931,0.818,0.648,0.637,0.588,0.416,0.321,0.271,0.27,0.261,0.26,0.253,0.241,0.235,0.233,0.222,0.221,0.207,0.203]
|
COD
|
2214660
|
C14H18N4O6
|
data_[H36C28N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5365]
_cell_length_b [10.1199]
_cell_length_c [14.2916]
_cell_angle_alpha [87.1820]
_cell_angle_beta [88.0230]
_cell_angle_gamma [80.5780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7N2O3]
_chemical_formula_sum '[H36 C28 N8 O12]'
_cell_volume [788.6995]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0649 0.2828 0.9232 1.0
H H1 2 0.1271 0.3435 0.0173 1.0
H H2 2 0.1805 0.6493 0.4836 1.0
H H3 2 0.1959 0.2954 0.6599 1.0
H H4 2 0.2199 0.7000 0.1226 0.241
H H5 2 0.2343 0.9049 0.0370 1.0
H H6 2 0.2372 0.0118 0.8889 1.0
H H7 2 0.2541 0.4491 0.3248 1.0
H H8 2 0.2571 0.5681 0.9542 0.759
H H9 2 0.2707 0.5688 0.0644 0.759
H H10 2 0.2765 0.5678 0.0656 0.241
H H11 2 0.3105 0.5649 0.5679 1.0
H H12 2 0.3206 0.9254 0.4428 1.0
H H13 2 0.3259 0.2755 0.1728 1.0
H H14 2 0.3993 0.9120 0.3369 1.0
H H15 2 0.4119 0.3776 0.8127 1.0
H H16 2 0.4423 0.6706 0.5115 1.0
H H17 2 0.4789 0.7485 0.2491 1.0
H H18 2 0.4807 0.0246 0.3941 1.0
H H19 2 0.4966 0.0567 0.0861 1.0
C C20 2 0.0116 0.2974 0.9877 1.0
C C21 2 0.0133 0.4639 0.7279 1.0
C C22 2 0.0279 0.0438 0.2732 1.0
C C23 2 0.0371 0.1622 0.4234 1.0
C C24 2 0.1916 0.8642 0.7430 1.0
C C25 2 0.2085 0.3495 0.7096 1.0
C C26 2 0.2275 0.6640 0.0606 0.241
C C27 2 0.2359 0.6245 0.0077 0.759
C C28 2 0.2412 0.8517 0.9812 1.0
C C29 2 0.2871 0.6508 0.5350 1.0
C C30 2 0.2886 0.7699 0.6811 1.0
C C31 2 0.3419 0.9260 0.8993 1.0
C C32 2 0.3516 0.9740 0.3855 1.0
C C33 2 0.3987 0.3237 0.7628 1.0
C C34 2 0.4617 0.2469 0.2095 1.0
N N35 2 0.1292 0.0652 0.3588 1.0
N N36 2 0.1766 0.7543 0.5992 1.0
N N37 2 0.3591 0.8519 0.8137 1.0
N N38 2 0.4959 0.3004 0.2899 1.0
O O39 2 0.0023 0.5298 0.7957 1.0
O O40 2 0.0059 0.8262 0.9633 1.0
O O41 2 0.1246 0.9556 0.2229 1.0
O O42 2 0.1415 0.1706 0.4955 1.0
O O43 2 0.1489 0.5126 0.3384 1.0
O O44 2 0.3894 0.7265 0.9983 1.0
]
|
[0.259,0.277,0.231,0.206,0.245,0.335,0.594,0.383,0.236,0.207,0.451,0.299,0.118,0.334,0.494,0.421,0.475,0.18,0.375,0.558,1.0,0.928,0.728,0.672,0.658,0.653,0.587,0.569,0.554,0.547,0.468,0.467,0.45,0.44,0.422,0.421,0.407,0.396,0.396,0.389]
|
COD
|
2243719
|
C18H16IN3
|
data_[H64C72I4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8821]
_cell_length_b [9.7125]
_cell_length_c [18.3587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C18IN3]
_chemical_formula_sum '[H64 C72 I4 N12]'
_cell_volume [1677.1551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0100 0.6280 0.4623 1.0
H H1 4 0.0416 0.5561 0.1929 1.0
H H2 4 0.0806 0.7275 0.9913 1.0
H H3 4 0.0971 0.0308 0.8952 1.0
H H4 4 0.1069 0.7010 0.4192 1.0
H H5 4 0.1162 0.7286 0.6631 1.0
H H6 4 0.1340 0.1411 0.6539 1.0
H H7 4 0.1748 0.2389 0.8576 1.0
H H8 4 0.2941 0.7495 0.3334 1.0
H H9 4 0.2965 0.1181 0.5888 1.0
H H10 4 0.3647 0.5370 0.2966 1.0
H H11 4 0.3753 0.1559 0.4305 1.0
H H12 4 0.4062 0.1846 0.7942 1.0
H H13 4 0.4148 0.6508 0.9467 1.0
H H14 4 0.4564 0.7324 0.2068 1.0
H H15 4 0.4859 0.6196 0.7446 1.0
C C16 4 0.0935 0.6850 0.4687 1.0
C C17 4 0.1077 0.5629 0.1656 1.0
C C18 4 0.1512 0.6899 0.1479 1.0
C C19 4 0.1622 0.0531 0.6428 1.0
C C20 4 0.1807 0.0729 0.9262 1.0
C C21 4 0.2278 0.1980 0.9040 1.0
C C22 4 0.2477 0.6940 0.1073 1.0
C C23 4 0.2588 0.0379 0.6036 1.0
C C24 4 0.2588 0.0131 0.9937 1.0
C C25 4 0.2966 0.6712 0.5847 1.0
C C26 4 0.3465 0.2393 0.4472 1.0
C C27 4 0.3748 0.7052 0.3657 1.0
C C28 4 0.3833 0.0760 0.0409 1.0
C C29 4 0.4175 0.5780 0.3430 1.0
C C30 4 0.4290 0.2029 0.0177 1.0
C C31 4 0.4470 0.7348 0.9327 1.0
C C32 4 0.4633 0.0149 0.1106 1.0
C C33 4 0.4944 0.6767 0.7029 1.0
I I34 4 0.1870 0.0608 0.2239 1.0
N N35 4 0.2195 0.6145 0.5193 1.0
N N36 4 0.3031 0.5836 0.0849 1.0
N N37 4 0.4143 0.6138 0.6294 1.0
]
|
[0.534,0.427,0.523,0.72,0.494,0.531,0.513,0.469,0.556,0.695,0.571,0.411,0.552,0.976,0.453,0.482,0.606,0.453,0.411,0.563,1.0,0.791,0.636,0.613,0.589,0.588,0.587,0.584,0.56,0.554,0.551,0.539,0.536,0.533,0.5,0.496,0.494,0.491,0.48,0.478]
|
COD
|
2237801
|
C32H28Cl2N2O2
|
data_[H56C64N4Cl4O4]
loop_
_atom_type_symbol
_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 [9.5590]
_cell_length_b [9.6560]
_cell_length_c [16.3920]
_cell_angle_alpha [78.5840]
_cell_angle_beta [82.0560]
_cell_angle_gamma [68.3900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C16NClO]
_chemical_formula_sum '[H56 C64 N4 Cl4 O4]'
_cell_volume [1375.2886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0037 0.6157 0.0390 1.0
H H1 2 0.0187 0.0347 0.7770 1.0
H H2 2 0.0386 0.1794 0.1675 1.0
H H3 2 0.0886 0.1953 0.3223 1.0
H H4 2 0.1007 0.5850 0.3098 1.0
H H5 2 0.1118 0.1690 0.6848 1.0
H H6 2 0.1430 0.6020 0.8854 1.0
H H7 2 0.1676 0.9458 0.5528 1.0
H H8 2 0.1733 0.2269 0.8765 1.0
H H9 2 0.1788 0.3830 0.6246 1.0
H H10 2 0.1830 0.8830 0.4236 1.0
H H11 2 0.1894 0.0437 0.0483 1.0
H H12 2 0.2042 0.9438 0.9807 1.0
H H13 2 0.2309 0.8039 0.1148 1.0
H H14 2 0.2362 0.7611 0.6670 1.0
H H15 2 0.2691 0.4253 0.2267 1.0
H H16 2 0.2705 0.0466 0.2379 1.0
H H17 2 0.2923 0.6309 0.4055 1.0
H H18 2 0.3080 0.2307 0.6098 1.0
H H19 2 0.3399 0.9908 0.9921 1.0
H H20 2 0.3621 0.4447 0.5196 1.0
H H21 2 0.3736 0.7420 0.0538 1.0
H H22 2 0.3852 0.5964 0.8849 1.0
H H23 2 0.3973 0.5023 0.7111 1.0
H H24 2 0.4060 0.9562 0.6317 1.0
H H25 2 0.4137 0.1895 0.4552 1.0
H H26 2 0.4481 0.8041 0.8269 1.0
H H27 2 0.4590 0.0199 0.8225 1.0
C C28 2 0.0212 0.6088 0.0943 1.0
C C29 2 0.0571 0.3042 0.7734 1.0
C C30 2 0.0601 0.8174 0.8316 1.0
C C31 2 0.0788 0.5906 0.2554 1.0
C C32 2 0.0842 0.2961 0.8552 1.0
C C33 2 0.0946 0.9466 0.7977 1.0
C C34 2 0.1500 0.5056 0.1261 1.0
C C35 2 0.1672 0.6874 0.8633 1.0
C C36 2 0.1692 0.2040 0.7160 1.0
C C37 2 0.1801 0.4959 0.2059 1.0
C C38 2 0.1902 0.1639 0.3319 1.0
C C39 2 0.2049 0.8448 0.5462 1.0
C C40 2 0.2166 0.8079 0.4690 1.0
C C41 2 0.2356 0.2047 0.3973 1.0
C C42 2 0.2403 0.9444 0.7947 1.0
C C43 2 0.2475 0.7347 0.6143 1.0
C C44 2 0.2518 0.2918 0.6520 1.0
C C45 2 0.2570 0.9630 0.0205 1.0
C C46 2 0.2796 0.6565 0.4585 1.0
C C47 2 0.2995 0.0758 0.2818 1.0
C C48 2 0.3074 0.5837 0.6047 1.0
C C49 2 0.3112 0.6843 0.8622 1.0
C C50 2 0.3141 0.8271 0.0817 1.0
C C51 2 0.3226 0.5456 0.5264 1.0
C C52 2 0.3487 0.8096 0.8279 1.0
C C53 2 0.3575 0.3321 0.6943 1.0
C C54 2 0.3851 0.1606 0.4112 1.0
C C55 2 0.4311 0.0675 0.7656 1.0
C C56 2 0.4362 0.2251 0.7535 1.0
C C57 2 0.4517 0.0286 0.2940 1.0
C C58 2 0.4708 0.7404 0.1958 1.0
C C59 2 0.4924 0.0732 0.3592 1.0
N N60 2 0.2785 0.0706 0.7599 1.0
N N61 2 0.3593 0.4747 0.6753 1.0
Cl Cl62 2 0.0980 0.3195 0.4608 1.0
Cl Cl63 2 0.2780 0.3829 0.0626 1.0
O O64 2 0.4070 0.8552 0.1351 1.0
O O65 2 0.4493 0.6217 0.2051 1.0
]
|
[0.249,0.266,0.262,0.208,0.23,0.229,0.253,0.21,0.3,0.471,0.201,0.157,0.312,0.178,0.328,0.321,0.368,0.322,0.436,0.24,1.0,0.583,0.503,0.473,0.423,0.411,0.39,0.365,0.347,0.335,0.318,0.296,0.291,0.28,0.27,0.261,0.26,0.259,0.243,0.228]
|
COD
|
2219833
|
C14H23F3MoO5P2S
|
data_[Mo4P8H92C56S4O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8919]
_cell_length_b [8.0864]
_cell_length_c [24.8646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3887]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoP2H23C14SO5F3]
_chemical_formula_sum '[Mo4 P8 H92 C56 S4 O20 F12]'
_cell_volume [2052.7772]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.2203 0.0848 0.1350 1.0
P P1 4 0.0320 0.5477 0.6518 1.0
P P2 4 0.4188 0.5389 0.6249 1.0
H H3 4 0.0126 0.1758 0.6277 1.0
H H4 4 0.0276 0.6443 0.2918 1.0
H H5 4 0.0282 0.1849 0.3329 1.0
H H6 4 0.0702 0.6793 0.1321 1.0
H H7 4 0.0745 0.0368 0.7816 1.0
H H8 4 0.0758 0.0154 0.2482 1.0
H H9 4 0.0874 0.1741 0.5423 1.0
H H10 4 0.1180 0.0742 0.9413 1.0
H H11 4 0.1256 0.7110 0.1999 1.0
H H12 4 0.1516 0.5858 0.4111 1.0
H H13 4 0.1909 0.0942 0.8958 1.0
H H14 4 0.2125 0.1637 0.7174 1.0
H H15 4 0.3348 0.1676 0.5801 1.0
H H16 4 0.3471 0.6915 0.1011 1.0
H H17 4 0.3556 0.0430 0.8263 1.0
H H18 4 0.3664 0.5378 0.5256 1.0
H H19 4 0.4093 0.6425 0.3306 1.0
H H20 4 0.4111 0.1584 0.6878 1.0
H H21 4 0.4204 0.7076 0.1690 1.0
H H22 4 0.4295 0.5181 0.2844 1.0
H H23 4 0.4604 0.1148 0.0537 1.0
H H24 4 0.4798 0.0671 0.9432 1.0
H H25 4 0.4963 0.1967 0.3727 1.0
C C26 4 0.0026 0.5275 0.2862 1.0
C C27 4 0.0522 0.7316 0.1641 1.0
C C28 4 0.1008 0.1720 0.6291 1.0
C C29 4 0.1251 0.0306 0.9057 1.0
C C30 4 0.1423 0.1718 0.5815 1.0
C C31 4 0.1519 0.5733 0.5713 1.0
C C32 4 0.2121 0.1657 0.6791 1.0
C C33 4 0.2801 0.1674 0.6026 1.0
C C34 4 0.2872 0.0001 0.4502 1.0
C C35 4 0.3017 0.5397 0.7061 1.0
C C36 4 0.3225 0.1628 0.6626 1.0
C C37 4 0.4230 0.7388 0.1313 1.0
C C38 4 0.4261 0.5273 0.3231 1.0
C C39 4 0.4444 0.5031 0.5575 1.0
S S40 4 0.2900 0.5341 0.8780 1.0
O O41 4 0.1100 0.6616 0.5329 1.0
O O42 4 0.1845 0.6492 0.8537 1.0
O O43 4 0.2666 0.1288 0.3530 1.0
O O44 4 0.3526 0.6046 0.7494 1.0
O O45 4 0.4194 0.5990 0.8889 1.0
F F46 4 0.1692 0.0521 0.4487 1.0
F F47 4 0.3144 0.6369 0.9811 1.0
F F48 4 0.3730 0.1141 0.4779 1.0
]
|
[0.169,0.383,0.152,0.182,0.673,0.64,0.341,0.351,0.745,0.565,0.506,0.498,0.392,0.234,0.775,0.574,0.259,0.466,0.163,0.419,1.0,0.598,0.57,0.506,0.398,0.373,0.338,0.332,0.326,0.315,0.314,0.308,0.289,0.274,0.272,0.271,0.264,0.264,0.247,0.242]
|
COD
|
2233922
|
C4H10ClNO2
|
data_[H40C16N4Cl4O8]
loop_
_atom_type_symbol
_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 [9.8469]
_cell_length_b [5.3263]
_cell_length_c [13.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C4NClO2]
_chemical_formula_sum '[H40 C16 N4 Cl4 O8]'
_cell_volume [687.0444]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0483 0.1506 0.1274 1.0
H H1 4 0.0494 0.0763 0.6406 1.0
H H2 4 0.0839 0.2420 0.7310 1.0
H H3 4 0.2431 0.5756 0.6005 1.0
H H4 4 0.2449 0.1399 0.5888 1.0
H H5 4 0.2597 0.6944 0.9303 1.0
H H6 4 0.2864 0.1156 0.7091 1.0
H H7 4 0.3578 0.6028 0.3997 1.0
H H8 4 0.3933 0.0251 0.1477 1.0
H H9 4 0.4158 0.6883 0.9776 1.0
C C10 4 0.2381 0.2166 0.6533 1.0
C C11 4 0.2951 0.0211 0.1555 1.0
C C12 4 0.3501 0.7257 0.9182 1.0
C C13 4 0.3742 0.5662 0.8306 1.0
N N14 4 0.0898 0.2208 0.6635 1.0
Cl Cl15 4 0.0759 0.2260 0.9018 1.0
O O16 4 0.2783 0.6117 0.7476 1.0
O O17 4 0.4662 0.0835 0.3313 1.0
]
|
[0.385,0.594,0.356,0.486,0.594,0.275,0.438,0.859,0.582,0.424,0.399,0.203,0.655,0.612,0.509,0.745,0.997,0.764,0.682,0.845,1.0,0.737,0.712,0.637,0.593,0.547,0.54,0.521,0.454,0.391,0.377,0.306,0.262,0.252,0.249,0.237,0.218,0.216,0.21,0.204]
|
COD
|
2243942
|
C16H20CoN6S2
|
data_[Co4H80C64S8N24]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9171]
_cell_length_b [9.5114]
_cell_length_c [14.4487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20C16(SN3)2]
_chemical_formula_sum '[Co4 H80 C64 S8 N24]'
_cell_volume [1912.5207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2267 0.6326 0.2100 1.0
H H1 4 0.0038 0.5069 0.3105 1.0
H H2 4 0.0105 0.6134 0.6134 1.0
H H3 4 0.0722 0.2387 0.5805 1.0
H H4 4 0.0725 0.2100 0.1860 1.0
H H5 4 0.0884 0.5935 0.6945 1.0
H H6 4 0.1084 0.7009 0.5247 1.0
H H7 4 0.1659 0.7389 0.8818 1.0
H H8 4 0.1717 0.2262 0.1318 1.0
H H9 4 0.1950 0.2014 0.9749 1.0
H H10 4 0.2407 0.0066 0.5296 1.0
H H11 4 0.2469 0.1290 0.8325 1.0
H H12 4 0.3439 0.1394 0.4427 1.0
H H13 4 0.3607 0.7116 0.9434 1.0
H H14 4 0.3650 0.6509 0.5071 1.0
H H15 4 0.4165 0.6513 0.4085 1.0
H H16 4 0.4227 0.1405 0.9164 1.0
H H17 4 0.4260 0.5109 0.2366 1.0
H H18 4 0.4655 0.6257 0.8414 1.0
H H19 4 0.4666 0.2286 0.3615 1.0
H H20 4 0.4680 0.6366 0.6172 1.0
C C21 4 0.0227 0.5748 0.1297 1.0
C C22 4 0.0436 0.5446 0.6529 1.0
C C23 4 0.1038 0.1999 0.1259 1.0
C C24 4 0.1350 0.6305 0.4860 1.0
C C25 4 0.1383 0.0110 0.0162 1.0
C C26 4 0.1702 0.6656 0.4007 1.0
C C27 4 0.1856 0.1065 0.9564 1.0
C C28 4 0.2179 0.0618 0.8720 1.0
C C29 4 0.3010 0.0320 0.5558 1.0
C C30 4 0.3053 0.5605 0.7098 1.0
C C31 4 0.3619 0.1125 0.5037 1.0
C C32 4 0.4005 0.7084 0.4627 1.0
C C33 4 0.4089 0.0224 0.6767 1.0
C C34 4 0.4514 0.1553 0.5410 1.0
C C35 4 0.4743 0.1039 0.6307 1.0
C C36 4 0.4806 0.1969 0.9065 1.0
S S37 4 0.0887 0.0456 0.3967 1.0
S S38 4 0.3522 0.0956 0.2032 1.0
N N39 4 0.0966 0.0539 0.0951 1.0
N N40 4 0.1027 0.5973 0.1503 1.0
N N41 4 0.2108 0.5723 0.3417 1.0
N N42 4 0.2736 0.6738 0.7131 1.0
N N43 4 0.3219 0.5133 0.1423 1.0
N N44 4 0.4886 0.7402 0.0061 1.0
]
|
[0.293,0.248,0.275,0.443,0.271,0.428,0.328,0.432,0.653,0.157,0.287,0.301,0.141,0.436,0.767,0.342,0.345,0.383,0.432,0.541,1.0,0.438,0.363,0.358,0.339,0.302,0.295,0.254,0.225,0.205,0.201,0.195,0.191,0.166,0.164,0.156,0.153,0.146,0.143,0.134]
|
COD
|
2015076
|
C22H46Cl2HfN4
|
data_[Hf2H92C44N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4969]
_cell_length_b [12.6309]
_cell_length_c [13.5716]
_cell_angle_alpha [76.5370]
_cell_angle_beta [76.1060]
_cell_angle_gamma [82.1910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfH46C22(N2Cl)2]
_chemical_formula_sum '[Hf2 H92 C44 N8 Cl4]'
_cell_volume [1370.1392]
_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
[
Hf Hf0 2 0.4727 0.2537 0.7443 1.0
H H1 2 0.0056 0.7880 0.8264 1.0
H H2 2 0.0086 0.9067 0.2086 1.0
H H3 2 0.0126 0.9737 0.2949 1.0
H H4 2 0.0150 0.3559 0.5642 1.0
H H5 2 0.0408 0.5353 0.8477 1.0
H H6 2 0.0563 0.9137 0.9049 1.0
H H7 2 0.0664 0.6617 0.3146 1.0
H H8 2 0.0730 0.3162 0.3550 1.0
H H9 2 0.0843 0.4201 0.8132 1.0
H H10 2 0.1076 0.7372 0.3832 1.0
H H11 2 0.1235 0.8383 0.7194 1.0
H H12 2 0.1349 0.1895 0.3657 1.0
H H13 2 0.1496 0.8748 0.4768 1.0
H H14 2 0.1509 0.4586 0.0032 1.0
H H15 2 0.1509 0.5285 0.7354 1.0
H H16 2 0.1534 0.5516 0.5661 1.0
H H17 2 0.1861 0.6737 0.1273 1.0
H H18 2 0.1981 0.7775 0.8175 1.0
H H19 2 0.2014 0.9550 0.8101 1.0
H H20 2 0.2022 0.5078 0.4033 1.0
H H21 2 0.2042 0.8598 0.0583 1.0
H H22 2 0.2043 0.3430 0.9704 1.0
H H23 2 0.2106 0.0161 0.0918 1.0
H H24 2 0.2194 0.2670 0.4119 1.0
H H25 2 0.2242 0.0672 0.1875 1.0
H H26 2 0.2268 0.9594 0.5192 1.0
H H27 2 0.2397 0.0199 0.3393 1.0
H H28 2 0.2397 0.2801 0.1967 1.0
H H29 2 0.2437 0.4568 0.2339 1.0
H H30 2 0.2460 0.6916 0.0039 1.0
H H31 2 0.2690 0.6497 0.5211 1.0
H H32 2 0.3120 0.5455 0.8473 1.0
H H33 2 0.3287 0.8472 0.4994 1.0
H H34 2 0.3363 0.4088 0.9921 1.0
H H35 2 0.3451 0.5259 0.5271 1.0
H H36 2 0.3738 0.6476 0.0767 1.0
H H37 2 0.3865 0.2366 0.2545 1.0
H H38 2 0.3919 0.3969 0.3735 1.0
H H39 2 0.4043 0.4209 0.1555 1.0
H H40 2 0.4054 0.8460 0.9053 1.0
H H41 2 0.4465 0.0425 0.6147 1.0
H H42 2 0.4468 0.6215 0.7128 1.0
H H43 2 0.4470 0.0696 0.4001 1.0
H H44 2 0.4493 0.9308 0.9637 1.0
H H45 2 0.4586 0.1892 0.0269 1.0
H H46 2 0.4806 0.9533 0.7140 1.0
C C47 2 0.0294 0.9780 0.2194 1.0
C C48 2 0.0835 0.6635 0.3830 1.0
C C49 2 0.0919 0.9279 0.8283 1.0
C C50 2 0.1059 0.8244 0.7951 1.0
C C51 2 0.1247 0.4907 0.8083 1.0
C C52 2 0.1685 0.2632 0.3554 1.0
C C53 2 0.1954 0.0026 0.1682 1.0
C C54 2 0.2265 0.5818 0.4071 1.0
C C55 2 0.2384 0.4158 0.9641 1.0
C C56 2 0.2504 0.9058 0.4746 1.0
C C57 2 0.2506 0.5768 0.5148 1.0
C C58 2 0.2745 0.4724 0.8519 1.0
C C59 2 0.2755 0.6961 0.0682 1.0
C C60 2 0.2893 0.2893 0.2528 1.0
C C61 2 0.2993 0.8971 0.2095 1.0
C C62 2 0.3075 0.8123 0.0632 1.0
C C63 2 0.3218 0.9613 0.3638 1.0
C C64 2 0.3419 0.4045 0.2282 1.0
C C65 2 0.4375 0.8537 0.9678 1.0
C C66 2 0.4471 0.4219 0.3001 1.0
C C67 2 0.4735 0.5406 0.2804 1.0
C C68 2 0.4737 0.0133 0.3583 1.0
N N69 2 0.3543 0.8199 0.1579 1.0
N N70 2 0.3575 0.8828 0.2955 1.0
N N71 2 0.3726 0.6116 0.3288 1.0
N N72 2 0.4046 0.4112 0.7907 1.0
Cl Cl73 2 0.2451 0.1692 0.8662 1.0
Cl Cl74 2 0.3598 0.2725 0.5936 1.0
]
|
[0.283,0.309,0.324,0.313,0.36,0.329,0.359,0.178,0.53,0.305,0.398,0.281,0.348,0.238,0.287,0.489,0.461,0.312,0.298,0.582,1.0,0.589,0.501,0.497,0.48,0.446,0.443,0.424,0.415,0.402,0.354,0.336,0.317,0.316,0.306,0.293,0.287,0.283,0.28,0.28]
|
COD
|
2012876
|
C15H20N4O5
|
data_[H160C120N32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5550]
_cell_length_b [11.7080]
_cell_length_c [16.6960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H20C15N4O5]
_chemical_formula_sum '[H160 C120 N32 O40]'
_cell_volume [3428.5089]
_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 0.3178 0.8849 1.0
H H1 8 0.0548 0.1098 0.3383 1.0
H H2 8 0.0622 0.0987 0.6790 1.0
H H3 8 0.0690 0.2152 0.2830 1.0
H H4 8 0.0760 0.0890 0.9922 1.0
H H5 8 0.0763 0.0941 0.7675 1.0
H H6 8 0.0821 0.2689 0.5173 1.0
H H7 8 0.1046 0.3943 0.3183 1.0
H H8 8 0.1073 0.3511 0.7607 1.0
H H9 8 0.1113 0.2064 0.3673 1.0
H H10 8 0.1255 0.2617 0.6012 1.0
H H11 8 0.1332 0.3127 0.8474 1.0
H H12 8 0.1350 0.2199 0.1200 1.0
H H13 8 0.1692 0.3309 0.1600 1.0
H H14 8 0.1714 0.2761 0.5233 1.0
H H15 8 0.1846 0.4219 0.9548 1.0
H H16 8 0.1851 0.0250 0.8274 1.0
H H17 8 0.1986 0.4435 0.6860 1.0
H H18 8 0.2075 0.2770 0.0857 1.0
H H19 8 0.2412 0.0307 0.0138 1.0
C C20 8 0.0014 0.3970 0.8813 1.0
C C21 8 0.0056 0.3659 0.3725 1.0
C C22 8 0.0558 0.4199 0.0936 1.0
C C23 8 0.0577 0.4612 0.5900 1.0
C C24 8 0.0625 0.4514 0.8472 1.0
C C25 8 0.0642 0.4304 0.3421 1.0
C C26 8 0.0646 0.1904 0.3374 1.0
C C27 8 0.0933 0.0852 0.9346 1.0
C C28 8 0.1251 0.3787 0.8130 1.0
C C29 8 0.1253 0.2961 0.5490 1.0
C C30 8 0.1588 0.0349 0.7097 1.0
C C31 8 0.1599 0.2913 0.1102 1.0
C C32 8 0.2002 0.4372 0.8042 1.0
C C33 8 0.2280 0.4613 0.7320 1.0
C C34 8 0.2492 0.4690 0.8723 1.0
N N35 8 0.0912 0.0813 0.7199 1.0
N N36 8 0.1817 0.0151 0.6358 1.0
N N37 8 0.2028 0.0104 0.7759 1.0
N N38 8 0.2284 0.4513 0.9464 1.0
O O39 8 0.0036 0.2496 0.3723 1.0
O O40 8 0.0443 0.1074 0.8821 1.0
O O41 8 0.1125 0.3593 0.0579 1.0
O O42 8 0.1209 0.4163 0.5567 1.0
O O43 8 0.1598 0.0535 0.9239 1.0
]
|
[0.309,0.364,0.639,0.472,0.258,0.237,0.56,0.435,0.43,0.302,0.225,0.34,0.684,0.313,0.686,0.384,0.546,0.903,0.605,0.522,1.0,0.809,0.758,0.466,0.429,0.388,0.362,0.282,0.253,0.249,0.212,0.209,0.175,0.173,0.165,0.148,0.147,0.141,0.139,0.136]
|
COD
|
2220074
|
C41H44BNO2RuS
|
data_[B4H176Ru4C164S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [12.2254]
_cell_length_b [13.4685]
_cell_length_c [23.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH44RuC41SNO2]
_chemical_formula_sum '[B4 H176 Ru4 C164 S4 N4 O8]'
_cell_volume [3661.9180]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4351 0.2436 0.1133 1.0
H H1 4 0.0113 0.2339 0.9055 1.0
H H2 4 0.0174 0.7454 0.8438 1.0
H H3 4 0.0337 0.1440 0.6847 1.0
H H4 4 0.0490 0.6641 0.1154 1.0
H H5 4 0.0519 0.5978 0.7390 1.0
H H6 4 0.0568 0.1371 0.0271 1.0
H H7 4 0.0766 0.6366 0.6803 1.0
H H8 4 0.0783 0.1666 0.4248 1.0
H H9 4 0.0917 0.5293 0.5498 1.0
H H10 4 0.1127 0.2228 0.6669 1.0
H H11 4 0.1429 0.6814 0.7430 1.0
H H12 4 0.1528 0.5069 0.8515 1.0
H H13 4 0.1737 0.0549 0.2081 1.0
H H14 4 0.1926 0.0005 0.6345 1.0
H H15 4 0.2022 0.2478 0.5517 1.0
H H16 4 0.2034 0.0560 0.9121 1.0
Ru Ru17 4 0.2054 0.2117 0.8253 1.0
H H18 4 0.2122 0.6828 0.4822 1.0
H H19 4 0.2137 0.0668 0.4030 1.0
H H20 4 0.2148 0.5954 0.0538 1.0
H H21 4 0.2226 0.6728 0.9286 1.0
H H22 4 0.2381 0.1539 0.2033 1.0
H H23 4 0.2530 0.6572 0.3459 1.0
H H24 4 0.2724 0.0376 0.3536 1.0
H H25 4 0.2780 0.5809 0.5956 1.0
H H26 4 0.2786 0.6398 0.2915 1.0
H H27 4 0.2865 0.0823 0.2579 1.0
H H28 4 0.2927 0.1466 0.6602 1.0
H H29 4 0.3038 0.7402 0.1532 1.0
H H30 4 0.3095 0.0730 0.7602 1.0
H H31 4 0.3226 0.1910 0.9533 1.0
H H32 4 0.3344 0.6143 0.7093 1.0
H H33 4 0.3424 0.5415 0.0029 1.0
H H34 4 0.3569 0.5652 0.4966 1.0
H H35 4 0.3756 0.6460 0.8909 1.0
H H36 4 0.4016 0.5968 0.1954 1.0
H H37 4 0.4255 0.0339 0.1218 1.0
H H38 4 0.4262 0.1598 0.4318 1.0
H H39 4 0.4271 0.2089 0.8019 1.0
H H40 4 0.4391 0.1068 0.5278 1.0
H H41 4 0.4531 0.6132 0.8068 1.0
H H42 4 0.4656 0.7238 0.0660 1.0
H H43 4 0.4762 0.1603 0.3768 1.0
H H44 4 0.4786 0.0977 0.2067 1.0
H H45 4 0.4882 0.0919 0.0404 1.0
C C46 4 0.0209 0.2331 0.7875 1.0
C C47 4 0.0219 0.1997 0.3931 1.0
C C48 4 0.0485 0.2137 0.6824 1.0
C C49 4 0.0620 0.2031 0.3370 1.0
C C50 4 0.0710 0.6551 0.7193 1.0
C C51 4 0.0743 0.2416 0.2435 1.0
C C52 4 0.1316 0.1154 0.0464 1.0
C C53 4 0.1433 0.1363 0.3235 1.0
C C54 4 0.1500 0.1615 0.2649 1.0
C C55 4 0.1523 0.0175 0.0594 1.0
C C56 4 0.2007 0.0508 0.3613 1.0
C C57 4 0.2182 0.1084 0.2305 1.0
C C58 4 0.2200 0.1854 0.0620 1.0
C C59 4 0.2427 0.0215 0.6123 1.0
C C60 4 0.2438 0.0524 0.8321 1.0
C C61 4 0.2482 0.0868 0.8897 1.0
C C62 4 0.2558 0.5350 0.0654 1.0
C C63 4 0.2609 0.5124 0.5871 1.0
C C64 4 0.2747 0.6934 0.4664 1.0
C C65 4 0.2817 0.7207 0.9350 1.0
C C66 4 0.3020 0.1093 0.6273 1.0
C C67 4 0.3114 0.0974 0.7988 1.0
C C68 4 0.3204 0.1674 0.9145 1.0
C C69 4 0.3306 0.5030 0.0342 1.0
C C70 4 0.3327 0.1591 0.0921 1.0
C C71 4 0.3501 0.0572 0.1031 1.0
C C72 4 0.3540 0.7409 0.1931 1.0
C C73 4 0.3607 0.6250 0.4750 1.0
C C74 4 0.3711 0.6742 0.7264 1.0
C C75 4 0.3729 0.7060 0.9122 1.0
C C76 4 0.3767 0.1461 0.5965 1.0
C C77 4 0.3824 0.1779 0.8242 1.0
C C78 4 0.3877 0.2140 0.8822 1.0
C C79 4 0.3886 0.0860 0.5495 1.0
C C80 4 0.4112 0.6559 0.2184 1.0
C C81 4 0.4419 0.6743 0.7850 1.0
C C82 4 0.4530 0.6407 0.4524 1.0
C C83 4 0.4629 0.7254 0.4194 1.0
C C84 4 0.4629 0.1997 0.4086 1.0
C C85 4 0.4821 0.6566 0.2771 1.0
C C86 4 0.4983 0.7418 0.3138 1.0
S S87 4 0.1500 0.5463 0.2984 1.0
N N88 4 0.2243 0.6460 0.3080 1.0
O O89 4 0.0701 0.5554 0.3317 1.0
O O90 4 0.1128 0.5279 0.2356 1.0
]
|
[0.173,0.206,0.192,0.219,0.217,0.168,0.156,0.289,0.307,0.375,0.284,0.181,0.179,0.277,0.297,0.324,0.201,0.196,0.166,0.419,1.0,0.792,0.688,0.613,0.52,0.459,0.344,0.332,0.309,0.298,0.295,0.269,0.267,0.258,0.247,0.236,0.235,0.222,0.221,0.22]
|
COD
|
2212605
|
C24H18CuO4
|
data_[Cu4H72C96O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1442]
_cell_length_b [21.1340]
_cell_length_c [14.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH18(C6O)4]
_chemical_formula_sum '[Cu4 H72 C96 O16]'
_cell_volume [1852.2021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 1.0
H H1 8 0.0149 0.1364 0.6097 1.0
H H2 8 0.0924 0.5774 0.2994 1.0
H H3 8 0.1012 0.5925 0.8172 1.0
H H4 8 0.1096 0.6964 0.3082 1.0
H H5 8 0.1268 0.7196 0.5721 1.0
H H6 8 0.1286 0.1209 0.7054 1.0
H H7 8 0.2074 0.2133 0.8498 1.0
H H8 8 0.2196 0.1836 0.0401 1.0
H H9 8 0.2437 0.5172 0.8205 1.0
C C10 8 0.0367 0.1045 0.6567 1.0
C C11 8 0.0392 0.5130 0.1163 1.0
C C12 8 0.0404 0.6295 0.0980 1.0
C C13 8 0.0554 0.7435 0.0900 1.0
C C14 8 0.1409 0.5682 0.0799 1.0
C C15 8 0.1429 0.0476 0.6129 1.0
C C16 8 0.1472 0.6858 0.0710 1.0
C C17 8 0.1474 0.2473 0.3632 1.0
C C18 8 0.1654 0.1330 0.3557 1.0
C C19 8 0.1723 0.0192 0.3402 1.0
C C20 8 0.2293 0.5757 0.3271 1.0
C C21 8 0.2442 0.6933 0.3377 1.0
O O22 8 0.1729 0.5578 0.5754 1.0
O O23 8 0.1815 0.0692 0.0312 1.0
]
|
[0.093,0.403,0.669,0.323,0.793,0.868,0.506,0.224,0.186,0.336,0.523,0.354,0.386,0.401,0.455,0.375,0.518,0.314,0.67,0.605,1.0,0.903,0.526,0.503,0.479,0.412,0.36,0.357,0.324,0.322,0.269,0.262,0.254,0.254,0.254,0.24,0.229,0.227,0.226,0.224]
|
COD
|
2219557
|
C16H16N4O4Zn
|
data_[Zn8H128C128N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.6820]
_cell_length_b [13.2240]
_cell_length_c [26.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH16C16(NO)4]
_chemical_formula_sum '[Zn8 H128 C128 N32 O32]'
_cell_volume [3454.7621]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1840 0.1267 0.1205 1.0
H H1 8 0.0229 0.1399 0.2267 1.0
H H2 8 0.0326 0.1849 0.0175 1.0
H H3 8 0.0428 0.1318 0.6121 1.0
H H4 8 0.0483 0.2202 0.7833 1.0
H H5 8 0.0835 0.1651 0.4685 1.0
H H6 8 0.1273 0.5255 0.5288 1.0
H H7 8 0.1356 0.7443 0.8874 1.0
H H8 8 0.1392 0.1907 0.8810 1.0
H H9 8 0.1573 0.6782 0.5809 1.0
H H10 8 0.1581 0.0224 0.7539 1.0
H H11 8 0.1674 0.5440 0.4732 1.0
H H12 8 0.1983 0.5395 0.7284 1.0
H H13 8 0.2024 0.6819 0.6703 1.0
H H14 8 0.2223 0.5761 0.7830 1.0
H H15 8 0.2265 0.0975 0.3758 1.0
H H16 8 0.2287 0.5104 0.0089 1.0
C C17 8 0.0359 0.0064 0.8719 1.0
C C18 8 0.0455 0.5702 0.1210 1.0
C C19 8 0.0473 0.6080 0.8849 1.0
C C20 8 0.0702 0.5054 0.8805 1.0
C C21 8 0.0821 0.1945 0.2223 1.0
C C22 8 0.0944 0.2289 0.7534 1.0
C C23 8 0.1029 0.2310 0.0239 1.0
C C24 8 0.1294 0.1863 0.4970 1.0
C C25 8 0.1544 0.6755 0.8849 1.0
C C26 8 0.1828 0.0403 0.8781 1.0
C C27 8 0.2018 0.5411 0.5065 1.0
C C28 8 0.2082 0.0286 0.3778 1.0
C C29 8 0.2109 0.1438 0.8813 1.0
C C30 8 0.2277 0.6946 0.5588 1.0
C C31 8 0.2306 0.2090 0.6911 1.0
C C32 8 0.2355 0.0674 0.7511 1.0
N N33 8 0.1689 0.2071 0.1829 1.0
N N34 8 0.1883 0.1652 0.7326 1.0
N N35 8 0.1948 0.2244 0.0625 1.0
N N36 8 0.2381 0.1392 0.5199 1.0
O O37 8 0.0041 0.5763 0.3934 1.0
O O38 8 0.0252 0.6603 0.1227 1.0
O O39 8 0.0442 0.5567 0.6520 1.0
O O40 8 0.1674 0.5294 0.1187 1.0
]
|
[0.293,0.146,0.604,0.445,0.257,0.209,0.125,0.217,0.211,0.203,0.33,0.653,0.419,0.446,0.435,0.52,0.325,0.564,0.236,0.473,1.0,0.571,0.309,0.269,0.25,0.235,0.212,0.205,0.198,0.179,0.173,0.142,0.137,0.121,0.118,0.116,0.112,0.111,0.11,0.11]
|
COD
|
2221892
|
C36H30CdN8O9
|
data_[Cd2H60C72N16O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6180]
_cell_length_b [11.6870]
_cell_length_c [15.2790]
_cell_angle_alpha [101.2630]
_cell_angle_beta [100.1660]
_cell_angle_gamma [101.8070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH30C36N8O9]
_chemical_formula_sum '[Cd2 H60 C72 N16 O18]'
_cell_volume [1773.2770]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.3993 0.3178 0.2417 1.0
H H1 2 0.0164 0.6098 0.6285 1.0
H H2 2 0.0527 0.0125 0.8615 1.0
H H3 2 0.0635 0.1083 0.4118 1.0
H H4 2 0.0691 0.5641 0.1903 1.0
H H5 2 0.0828 0.2447 0.6280 1.0
H H6 2 0.0886 0.2782 0.1498 1.0
H H7 2 0.0921 0.3404 0.7754 1.0
H H8 2 0.0940 0.7627 0.4859 1.0
H H9 2 0.0964 0.6475 0.0404 1.0
H H10 2 0.1123 0.8436 0.1101 1.0
H H11 2 0.1249 0.7161 0.7758 1.0
H H12 2 0.1300 0.5092 0.5354 1.0
H H13 2 0.1416 0.9926 0.5744 1.0
H H14 2 0.1843 0.9346 0.3405 1.0
H H15 2 0.2099 0.6026 0.9277 1.0
H H16 2 0.2473 0.9966 0.0720 1.0
H H17 2 0.2538 0.1182 0.8453 1.0
H H18 2 0.2595 0.6719 0.4536 1.0
H H19 2 0.2688 0.3854 0.4232 1.0
H H20 2 0.2964 0.1086 0.7018 1.0
H H21 2 0.3262 0.7408 0.2349 1.0
H H22 2 0.3531 0.5315 0.5897 1.0
H H23 2 0.3608 0.1964 0.0215 1.0
H H24 2 0.3643 0.9559 0.9615 1.0
H H25 2 0.3735 0.8842 0.4024 1.0
H H26 2 0.4148 0.8338 0.6576 1.0
H H27 2 0.4225 0.0001 0.5986 1.0
H H28 2 0.4235 0.3409 0.9194 1.0
H H29 2 0.4528 0.5236 0.8832 1.0
H H30 2 0.4614 0.7931 0.1385 1.0
C C31 2 0.0003 0.9365 0.6401 1.0
C C32 2 0.0163 0.2812 0.6416 1.0
C C33 2 0.0220 0.3391 0.7288 1.0
C C34 2 0.0258 0.0574 0.2733 1.0
C C35 2 0.0694 0.0095 0.8035 1.0
C C36 2 0.0747 0.6039 0.2504 1.0
C C37 2 0.0890 0.7224 0.4261 1.0
C C38 2 0.1052 0.6136 0.6497 1.0
C C39 2 0.1227 0.9979 0.6320 1.0
C C40 2 0.1499 0.7095 0.0238 1.0
C C41 2 0.1588 0.1179 0.2634 1.0
C C42 2 0.1599 0.8261 0.0658 1.0
C C43 2 0.1700 0.6774 0.7372 1.0
C C44 2 0.1726 0.5556 0.5939 1.0
C C45 2 0.1797 0.6062 0.3191 1.0
C C46 2 0.1879 0.6674 0.4070 1.0
C C47 2 0.1901 0.0721 0.7937 1.0
C C48 2 0.2156 0.0661 0.7081 1.0
C C49 2 0.2184 0.6824 0.9569 1.0
C C50 2 0.2401 0.9172 0.0427 1.0
C C51 2 0.2668 0.9813 0.3412 1.0
C C52 2 0.2771 0.0812 0.3057 1.0
C C53 2 0.2810 0.5415 0.2966 1.0
C C54 2 0.2999 0.7749 0.9335 1.0
C C55 2 0.3021 0.6837 0.7675 1.0
C C56 2 0.3062 0.5686 0.6277 1.0
C C57 2 0.3102 0.8931 0.9769 1.0
C C58 2 0.3608 0.5765 0.2320 1.0
C C59 2 0.3725 0.6877 0.2106 1.0
C C60 2 0.3745 0.7448 0.8618 1.0
C C61 2 0.3793 0.9513 0.3776 1.0
C C62 2 0.4529 0.7188 0.1534 1.0
C C63 2 0.4799 0.3604 0.8814 1.0
C C64 2 0.4969 0.8818 0.6586 1.0
C C65 2 0.4980 0.4693 0.8589 1.0
C C66 2 0.4999 0.9804 0.6223 1.0
N N67 2 0.1810 0.1985 0.2194 1.0
N N68 2 0.1902 0.3451 0.0246 1.0
N N69 2 0.3093 0.4563 0.3321 1.0
N N70 2 0.3705 0.6315 0.7114 1.0
N N71 2 0.3849 0.2736 0.5251 1.0
N N72 2 0.3952 0.1499 0.3045 1.0
N N73 2 0.4239 0.4973 0.1957 1.0
N N74 2 0.5000 0.2396 0.1219 1.0
O O75 2 0.0693 0.2320 0.1822 1.0
O O76 2 0.1362 0.3998 0.0776 1.0
O O77 2 0.2140 0.3763 0.9572 1.0
O O78 2 0.2210 0.2537 0.0439 1.0
O O79 2 0.2339 0.4255 0.3926 1.0
O O80 2 0.2671 0.2615 0.5008 1.0
O O81 2 0.4367 0.2216 0.5717 1.0
O O82 2 0.4373 0.1901 0.0299 1.0
O O83 2 0.4502 0.3435 0.4894 1.0
]
|
[0.313,0.269,0.367,0.294,0.267,0.306,0.302,0.351,0.179,0.123,0.316,0.256,0.315,0.24,0.352,0.433,0.389,0.199,0.135,0.191,1.0,0.98,0.905,0.727,0.655,0.529,0.509,0.475,0.463,0.448,0.443,0.437,0.4,0.396,0.394,0.39,0.381,0.375,0.371,0.369]
|
COD
|
2213275
|
C8H14CuO12
|
data_[Cu2H28C16O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4762]
_cell_length_b [7.4377]
_cell_length_c [10.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH14(C2O3)4]
_chemical_formula_sum '[Cu2 H28 C16 O24]'
_cell_volume [634.2302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0685 0.2210 0.9128 1.0
H H2 4 0.0904 0.0700 0.4224 1.0
H H3 4 0.1505 0.7041 0.3757 1.0
H H4 4 0.2236 0.6168 0.5939 1.0
H H5 4 0.2896 0.7141 0.0833 1.0
H H6 4 0.3401 0.1115 0.7860 1.0
H H7 4 0.3451 0.1084 0.3575 1.0
C C8 4 0.0392 0.1600 0.2309 1.0
C C9 4 0.1157 0.1767 0.3769 1.0
C C10 4 0.2973 0.2000 0.4054 1.0
C C11 4 0.3684 0.1839 0.5553 1.0
O O12 4 0.1054 0.0998 0.1486 1.0
O O13 4 0.1119 0.7155 0.2959 1.0
O O14 4 0.2717 0.6836 0.5505 1.0
O O15 4 0.3299 0.0517 0.6154 1.0
O O16 4 0.3385 0.1242 0.8660 1.0
O O17 4 0.4624 0.1941 0.1112 1.0
]
|
[0.237,0.237,0.317,0.693,0.438,0.462,0.308,0.541,0.531,0.439,0.482,0.667,0.749,0.522,0.582,0.369,0.17,0.713,0.689,0.438,1.0,0.833,0.831,0.627,0.571,0.529,0.501,0.449,0.424,0.4,0.394,0.376,0.362,0.336,0.331,0.324,0.318,0.305,0.294,0.291]
|
COD
|
2227761
|
C13H10ClN3O2
|
data_[H40C52N12Cl4O8]
loop_
_atom_type_symbol
_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 [16.9690]
_cell_length_b [3.7852]
_cell_length_c [19.9860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N3ClO2]
_chemical_formula_sum '[H40 C52 N12 Cl4 O8]'
_cell_volume [1187.0904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0144 0.5231 0.2055 1.0
H H1 4 0.1074 0.5568 0.3251 1.0
H H2 4 0.1659 0.6540 0.9818 1.0
H H3 4 0.1810 0.5200 0.0534 1.0
H H4 4 0.1956 0.0378 0.1546 1.0
H H5 4 0.2887 0.0703 0.2750 1.0
H H6 4 0.3139 0.6165 0.1593 1.0
H H7 4 0.3208 0.2296 0.4014 1.0
H H8 4 0.4150 0.1863 0.0016 1.0
H H9 4 0.4534 0.6898 0.7004 1.0
C C10 4 0.0694 0.0672 0.7197 1.0
C C11 4 0.0967 0.2246 0.6695 1.0
C C12 4 0.1251 0.0471 0.7910 1.0
C C13 4 0.1783 0.1407 0.1890 1.0
C C14 4 0.2081 0.1812 0.8127 1.0
C C15 4 0.2339 0.1616 0.2611 1.0
C C16 4 0.2683 0.1573 0.8878 1.0
C C17 4 0.2791 0.7203 0.5552 1.0
C C18 4 0.3100 0.5466 0.5069 1.0
C C19 4 0.3340 0.7294 0.1277 1.0
C C20 4 0.3940 0.0710 0.0325 1.0
C C21 4 0.4172 0.6551 0.6524 1.0
C C22 4 0.4459 0.0148 0.1042 1.0
N N23 4 0.1960 0.6771 0.0308 1.0
N N24 4 0.2505 0.5157 0.4350 1.0
N N25 4 0.4672 0.6433 0.3699 1.0
Cl Cl26 4 0.0264 0.2421 0.0799 1.0
O O27 4 0.4201 0.5836 0.3064 1.0
O O28 4 0.4434 0.6900 0.9117 1.0
]
|
[0.511,0.594,0.538,0.298,0.58,0.096,0.339,0.901,0.279,0.555,0.58,0.853,0.792,0.917,0.577,0.634,0.642,0.726,0.953,0.884,1.0,0.844,0.757,0.75,0.612,0.547,0.476,0.446,0.342,0.338,0.331,0.305,0.3,0.276,0.265,0.245,0.245,0.232,0.229,0.215]
|
COD
|
2013113
|
C2H10B10I2
|
data_[B40H40C8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1260]
_cell_length_b [12.3200]
_cell_length_c [13.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B5H5CI]
_chemical_formula_sum '[B40 H40 C8 I8]'
_cell_volume [1220.7522]
_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
[
B B0 4 0.0094 0.4729 0.2217 1.0
B B1 4 0.0428 0.1141 0.2777 1.0
B B2 4 0.0429 0.5524 0.1152 1.0
B B3 4 0.0755 0.5530 0.3205 1.0
B B4 4 0.0955 0.4773 0.7029 1.0
B B5 4 0.1270 0.6823 0.1492 1.0
B B6 4 0.1473 0.3359 0.7028 1.0
B B7 4 0.2124 0.4159 0.6030 1.0
B B8 4 0.2135 0.4544 0.1479 1.0
B B9 4 0.2339 0.4544 0.2755 1.0
H H10 4 0.0086 0.5447 0.3931 1.0
H H11 4 0.0352 0.2723 0.6988 1.0
H H12 4 0.0525 0.0075 0.8017 1.0
H H13 4 0.0907 0.7581 0.1088 1.0
H H14 4 0.1035 0.9099 0.2725 1.0
H H15 4 0.1114 0.4068 0.8584 1.0
H H16 4 0.1317 0.7391 0.3106 1.0
H H17 4 0.1428 0.4058 0.5313 1.0
H H18 4 0.1895 0.1458 0.2706 1.0
H H19 4 0.2295 0.6200 0.8178 1.0
C C20 4 0.1499 0.6720 0.2712 1.0
C C21 4 0.1928 0.4176 0.8006 1.0
I I22 4 0.1456 0.0331 0.5066 1.0
I I23 4 0.2368 0.6960 0.5690 1.0
]
|
[0.278,0.462,0.277,0.317,0.516,0.516,0.313,0.629,0.313,0.629,0.267,0.609,0.287,0.267,0.251,0.198,0.734,0.141,0.482,0.388,1.0,0.752,0.74,0.701,0.64,0.633,0.596,0.582,0.577,0.564,0.562,0.56,0.555,0.548,0.547,0.503,0.502,0.469,0.443,0.44]
|
COD
|
2018465
|
C14H19NO2
|
data_[H152C112N8O16]
loop_
_atom_type_symbol
_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 [8.2523]
_cell_length_b [11.1475]
_cell_length_c [27.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H19C14NO2]
_chemical_formula_sum '[H152 C112 N8 O16]'
_cell_volume [2558.9558]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0014 0.0401 0.7910 1.0
H H1 8 0.0020 0.0434 0.2859 1.0
H H2 8 0.0339 0.0475 0.5429 1.0
H H3 8 0.0365 0.0105 0.3811 1.0
H H4 8 0.0700 0.6355 0.5116 1.0
H H5 8 0.1005 0.5691 0.3558 1.0
H H6 8 0.1040 0.7341 0.2017 1.0
H H7 8 0.1053 0.1390 0.6516 1.0
H H8 8 0.1106 0.5855 0.0418 1.0
H H9 8 0.1108 0.6575 0.6086 1.0
H H10 8 0.1160 0.5997 0.1236 1.0
H H11 8 0.1373 0.0171 0.0653 1.0
H H12 8 0.1743 0.5423 0.4854 1.0
H H13 8 0.2039 0.6559 0.7662 1.0
H H14 8 0.2265 0.2145 0.5861 1.0
H H15 8 0.2288 0.6753 0.4112 1.0
H H16 8 0.2440 0.6603 0.5014 1.0
H H17 8 0.2495 0.6277 0.8506 1.0
H H18 8 0.2496 0.5459 0.6614 1.0
C C19 8 0.0410 0.5877 0.2403 1.0
C C20 8 0.0420 0.5387 0.2860 1.0
C C21 8 0.0806 0.5200 0.1120 1.0
C C22 8 0.1016 0.6034 0.3245 1.0
C C23 8 0.1026 0.7006 0.2331 1.0
C C24 8 0.1137 0.5067 0.0582 1.0
C C25 8 0.1625 0.7344 0.7715 1.0
C C26 8 0.1631 0.7180 0.3178 1.0
C C27 8 0.1787 0.0799 0.6364 1.0
C C28 8 0.1832 0.1618 0.9402 1.0
C C29 8 0.2178 0.5466 0.5569 1.0
C C30 8 0.2216 0.6392 0.5971 1.0
C C31 8 0.2255 0.7091 0.8578 1.0
C C32 8 0.2480 0.2440 0.9027 1.0
N N33 8 0.1738 0.5995 0.5097 1.0
O O34 8 0.1358 0.2088 0.9794 1.0
O O35 8 0.1756 0.0519 0.9315 1.0
]
|
[0.206,0.239,0.265,0.225,0.258,0.25,0.301,0.4,0.298,0.213,0.279,0.255,0.205,0.374,0.542,0.357,0.231,0.926,0.452,0.367,1.0,0.723,0.496,0.433,0.392,0.389,0.344,0.299,0.295,0.218,0.216,0.199,0.181,0.178,0.17,0.167,0.16,0.16,0.143,0.137]
|
COD
|
2232664
|
C18H20N2O8S4Zn
|
data_[Zn4H80C72S16N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.2506]
_cell_length_b [8.2855]
_cell_length_c [14.8880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH20C18S4(NO4)2]
_chemical_formula_sum '[Zn4 H80 C72 S16 N8 O32]'
_cell_volume [2309.4233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2624 0.6040 0.4009 1.0
H H1 4 0.0048 0.7282 0.8751 1.0
H H2 4 0.0105 0.6886 0.1490 1.0
H H3 4 0.0546 0.6201 0.0192 1.0
H H4 4 0.0889 0.0844 0.1440 1.0
H H5 4 0.1146 0.5015 0.7945 1.0
H H6 4 0.1221 0.6476 0.8663 1.0
H H7 4 0.1487 0.0470 0.6314 1.0
H H8 4 0.1513 0.6669 0.7746 1.0
H H9 4 0.1843 0.5957 0.0851 1.0
H H10 4 0.1985 0.0884 0.5622 1.0
H H11 4 0.2370 0.1104 0.2481 1.0
H H12 4 0.2675 0.5696 0.7504 1.0
H H13 4 0.3128 0.6796 0.1267 1.0
H H14 4 0.3152 0.0698 0.3089 1.0
H H15 4 0.3381 0.5052 0.1008 1.0
H H16 4 0.3760 0.5877 0.1969 1.0
H H17 4 0.4028 0.6134 0.9497 1.0
H H18 4 0.4344 0.5933 0.8083 1.0
H H19 4 0.4602 0.2140 0.7134 1.0
H H20 4 0.4749 0.7448 0.5729 1.0
C C21 4 0.0097 0.2333 0.4101 1.0
C C22 4 0.0134 0.2408 0.0733 1.0
C C23 4 0.0160 0.6938 0.0127 1.0
C C24 4 0.0660 0.1589 0.9239 1.0
C C25 4 0.0692 0.1305 0.0852 1.0
C C26 4 0.0951 0.0897 0.0092 1.0
C C27 4 0.1449 0.5916 0.8228 1.0
C C28 4 0.1538 0.5259 0.5051 1.0
C C29 4 0.1911 0.0140 0.6103 1.0
C C30 4 0.2665 0.0286 0.2868 1.0
C C31 4 0.3306 0.5740 0.1513 1.0
C C32 4 0.3969 0.0840 0.9299 1.0
C C33 4 0.4319 0.1955 0.0819 1.0
C C34 4 0.4455 0.6632 0.9421 1.0
C C35 4 0.4501 0.1820 0.9976 1.0
C C36 4 0.4645 0.6510 0.8575 1.0
C C37 4 0.4736 0.2218 0.6560 1.0
C C38 4 0.4880 0.7470 0.0154 1.0
S S39 4 0.1108 0.0780 0.8433 1.0
S S40 4 0.2297 0.5164 0.8827 1.0
S S41 4 0.2672 0.0182 0.7050 1.0
S S42 4 0.3524 0.0878 0.0760 1.0
N N43 4 0.1671 0.5304 0.4176 1.0
N N44 4 0.3432 0.0271 0.9691 1.0
O O45 4 0.0626 0.5213 0.2774 1.0
O O46 4 0.1474 0.2010 0.8038 1.0
O O47 4 0.1868 0.6052 0.5699 1.0
O O48 4 0.2495 0.6172 0.2675 1.0
O O49 4 0.2713 0.6627 0.9304 1.0
O O50 4 0.2950 0.1945 0.0831 1.0
O O51 4 0.3650 0.5461 0.6390 1.0
O O52 4 0.4003 0.0588 0.8506 1.0
]
|
[0.394,0.275,0.32,0.136,0.486,0.911,0.626,0.095,0.495,0.261,0.211,0.238,0.367,0.763,0.911,0.158,0.657,0.4,0.589,0.834,1.0,0.766,0.488,0.464,0.46,0.456,0.453,0.446,0.444,0.421,0.392,0.391,0.388,0.376,0.346,0.346,0.333,0.329,0.328,0.29]
|
COD
|
2222339
|
C24H16O2S
|
data_[H64C96S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1230]
_cell_length_b [14.1090]
_cell_length_c [14.6275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2627]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C24SO2]
_chemical_formula_sum '[H64 C96 S4 O8]'
_cell_volume [1746.8986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0375 0.1390 0.3257 1.0
H H1 4 0.0764 0.0336 0.0837 1.0
H H2 4 0.1907 0.1580 0.5395 1.0
H H3 4 0.1983 0.7020 0.5812 1.0
H H4 4 0.2055 0.6244 0.7261 1.0
H H5 4 0.2231 0.5741 0.2139 1.0
H H6 4 0.2299 0.2479 0.8649 1.0
H H7 4 0.2663 0.1486 0.1222 1.0
H H8 4 0.3449 0.2440 0.7636 1.0
H H9 4 0.3863 0.5837 0.6631 1.0
H H10 4 0.3900 0.0976 0.5227 1.0
H H11 4 0.3956 0.7396 0.8146 1.0
H H12 4 0.4267 0.6318 0.1999 1.0
H H13 4 0.4456 0.0520 0.8975 1.0
H H14 4 0.4680 0.1364 0.0400 1.0
H H15 4 0.4863 0.0449 0.3927 1.0
C C16 4 0.0136 0.0738 0.7094 1.0
C C17 4 0.0421 0.0748 0.2024 1.0
C C18 4 0.0614 0.0875 0.6396 1.0
C C19 4 0.0854 0.1404 0.2852 1.0
C C20 4 0.1080 0.0779 0.1411 1.0
C C21 4 0.1172 0.6371 0.8244 1.0
C C22 4 0.1378 0.6856 0.9126 1.0
C C23 4 0.1863 0.0486 0.6290 1.0
C C24 4 0.1985 0.2075 0.3078 1.0
C C25 4 0.2167 0.6575 0.7865 1.0
C C26 4 0.2206 0.1460 0.1641 1.0
C C27 4 0.2379 0.0989 0.5721 1.0
C C28 4 0.2492 0.7422 0.4690 1.0
C C29 4 0.2578 0.5383 0.1758 1.0
C C30 4 0.2653 0.6892 0.5560 1.0
C C31 4 0.2664 0.2100 0.2474 1.0
C C32 4 0.3284 0.7256 0.8393 1.0
C C33 4 0.3491 0.7226 0.4303 1.0
C C34 4 0.3573 0.0634 0.5629 1.0
C C35 4 0.3765 0.6194 0.6046 1.0
C C36 4 0.3786 0.5728 0.1674 1.0
C C37 4 0.4294 0.5217 0.1119 1.0
C C38 4 0.4633 0.6504 0.4835 1.0
C C39 4 0.4767 0.6003 0.5680 1.0
S S40 4 0.1136 0.0080 0.8327 1.0
O O41 4 0.0313 0.6557 0.9370 1.0
O O42 4 0.1286 0.0714 0.9196 1.0
]
|
[0.283,0.324,0.265,0.154,0.232,0.196,0.273,0.345,0.612,0.357,0.535,0.272,0.324,0.582,0.121,0.331,0.276,0.243,0.28,0.371,1.0,0.384,0.255,0.208,0.184,0.182,0.178,0.157,0.142,0.128,0.126,0.126,0.125,0.123,0.122,0.116,0.116,0.113,0.112,0.107]
|
COD
|
2211816
|
C12H9F3N2O2
|
data_[H36C48N8O8F12]
loop_
_atom_type_symbol
_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 [10.2636]
_cell_length_b [11.5179]
_cell_length_c [12.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9901]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12N2O2F3]
_chemical_formula_sum '[H36 C48 N8 O8 F12]'
_cell_volume [1200.2934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1609 0.6147 1.0
H H1 4 0.0676 0.1383 0.5284 1.0
H H2 4 0.1375 0.0056 0.1659 1.0
H H3 4 0.1705 0.6851 0.7208 1.0
H H4 4 0.1928 0.1229 0.6816 1.0
H H5 4 0.2344 0.2169 0.0128 1.0
H H6 4 0.3007 0.1015 0.1066 1.0
H H7 4 0.3248 0.0594 0.4968 1.0
H H8 4 0.4105 0.5844 0.1503 1.0
C C9 4 0.1008 0.1674 0.6113 1.0
C C10 4 0.1503 0.2080 0.1256 1.0
C C11 4 0.2034 0.1494 0.2512 1.0
C C12 4 0.2189 0.1628 0.0621 1.0
C C13 4 0.2206 0.6649 0.8078 1.0
C C14 4 0.2396 0.5482 0.8424 1.0
C C15 4 0.2580 0.6253 0.3567 1.0
C C16 4 0.2747 0.7490 0.4001 1.0
C C17 4 0.3118 0.5182 0.9723 1.0
C C18 4 0.3481 0.7212 0.0310 1.0
C C19 4 0.3637 0.6047 0.0639 1.0
C C20 4 0.4089 0.6927 0.6325 1.0
N N21 4 0.1858 0.0320 0.2420 1.0
N N22 4 0.4581 0.6273 0.7150 1.0
O O23 4 0.0512 0.1359 0.0109 1.0
O O24 4 0.2609 0.2051 0.3503 1.0
F F25 4 0.1836 0.6131 0.2308 0.54
F F26 4 0.1846 0.5646 0.3930 0.54
F F27 4 0.4058 0.5806 0.4202 0.54
F F28 4 0.1252 0.6118 0.2348 0.46
F F29 4 0.2354 0.5466 0.4173 0.46
F F30 4 0.3830 0.5867 0.3638 0.46
]
|
[0.263,0.239,0.293,0.259,0.529,0.3,0.639,0.367,0.212,0.398,0.572,0.197,0.393,0.515,0.353,0.339,0.373,0.276,0.588,0.197,1.0,0.85,0.828,0.629,0.617,0.542,0.521,0.5,0.483,0.455,0.432,0.431,0.42,0.41,0.369,0.356,0.343,0.331,0.331,0.322]
|
COD
|
2219831
|
C14H8N2O8S2
|
data_[H32C56S8N8O32]
loop_
_atom_type_symbol
_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 [7.8750]
_cell_length_b [14.6950]
_cell_length_c [15.1160]
_cell_angle_alpha [111.4800]
_cell_angle_beta [101.1820]
_cell_angle_gamma [90.5720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C7SNO4]
_chemical_formula_sum '[H32 C56 S8 N8 O32]'
_cell_volume [1590.5768]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0154 0.4094 0.3831 1.0
H H1 2 0.0591 0.8927 0.3617 1.0
H H2 2 0.1002 0.4925 0.0981 1.0
H H3 2 0.1308 0.1771 0.3597 1.0
H H4 2 0.1596 0.7166 0.9606 1.0
H H5 2 0.1671 0.9959 0.1441 1.0
H H6 2 0.1969 0.7413 0.5342 1.0
H H7 2 0.2036 0.2030 0.1186 1.0
H H8 2 0.2338 0.7712 0.8460 1.0
H H9 2 0.3041 0.6282 0.3660 1.0
H H10 2 0.3428 0.1749 0.4984 1.0
H H11 2 0.3516 0.3479 0.8335 1.0
H H12 2 0.3536 0.8807 0.6521 1.0
H H13 2 0.3956 0.2535 0.0265 1.0
H H14 2 0.4023 0.7372 0.1552 1.0
H H15 2 0.4612 0.4638 0.6411 1.0
C C16 2 0.1118 0.8035 0.4363 1.0
C C17 2 0.1199 0.8905 0.4200 1.0
C C18 2 0.1208 0.4352 0.3793 1.0
C C19 2 0.1340 0.5290 0.3762 1.0
C C20 2 0.1522 0.8507 0.0627 1.0
C C21 2 0.1747 0.7836 0.9741 1.0
C C22 2 0.1794 0.9510 0.0841 1.0
C C23 2 0.2006 0.7996 0.5234 1.0
C C24 2 0.2104 0.5236 0.1103 1.0
C C25 2 0.2177 0.9741 0.4898 1.0
C C26 2 0.2196 0.8161 0.9056 1.0
C C27 2 0.2250 0.9841 0.0158 1.0
C C28 2 0.2267 0.6214 0.1214 1.0
C C29 2 0.2281 0.0620 0.4637 1.0
C C30 2 0.2427 0.9141 0.9264 1.0
C C31 2 0.2520 0.2874 0.3953 1.0
C C32 2 0.2575 0.0908 0.0403 1.0
C C33 2 0.2633 0.3803 0.3768 1.0
C C34 2 0.2938 0.5661 0.3684 1.0
C C35 2 0.2940 0.8827 0.5935 1.0
C C36 2 0.2998 0.9692 0.5775 1.0
C C37 2 0.3248 0.3645 0.0970 1.0
C C38 2 0.3533 0.4716 0.1167 1.0
C C39 2 0.3911 0.6708 0.1446 1.0
C C40 2 0.4171 0.4200 0.3685 1.0
C C41 2 0.4336 0.5117 0.3644 1.0
C C42 2 0.4619 0.3798 0.8482 1.0
C C43 2 0.4823 0.4787 0.8632 1.0
S S44 2 0.0173 0.2970 0.6609 1.0
S S45 2 0.0299 0.6744 0.0993 1.0
S S46 2 0.0493 0.4031 0.6087 1.0
S S47 2 0.0889 0.8207 0.1558 1.0
N N48 2 0.2790 0.9447 0.8497 1.0
N N49 2 0.3295 0.5282 0.8493 1.0
N N50 2 0.3900 0.0562 0.6593 1.0
N N51 2 0.4352 0.6390 0.6433 1.0
O O52 2 0.1174 0.0668 0.3939 1.0
O O53 2 0.1194 0.2278 0.3491 1.0
O O54 2 0.1633 0.9729 0.8039 1.0
O O55 2 0.2005 0.5077 0.8759 1.0
O O56 2 0.2018 0.1464 0.1163 1.0
O O57 2 0.2379 0.3353 0.1412 1.0
O O58 2 0.2892 0.5965 0.6027 1.0
O O59 2 0.3084 0.1242 0.6944 1.0
O O60 2 0.3320 0.5896 0.8117 1.0
O O61 2 0.3339 0.1224 0.9916 1.0
O O62 2 0.3554 0.1261 0.5124 1.0
O O63 2 0.3681 0.2775 0.4591 1.0
O O64 2 0.3935 0.3091 0.0261 1.0
O O65 2 0.4258 0.9351 0.8319 1.0
O O66 2 0.4572 0.9471 0.3100 1.0
O O67 2 0.4615 0.7256 0.6936 1.0
]
|
[0.288,0.19,0.321,0.215,0.277,0.323,0.278,0.292,0.269,0.284,0.284,0.418,0.26,0.426,0.281,0.357,0.207,0.311,0.397,0.495,1.0,0.47,0.464,0.44,0.435,0.399,0.39,0.358,0.344,0.328,0.287,0.286,0.278,0.278,0.269,0.268,0.258,0.249,0.247,0.236]
|
COD
|
2227966
|
C15H13N3O3
|
data_[H52C60N12O12]
loop_
_atom_type_symbol
_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 [7.4160]
_cell_length_b [26.1980]
_cell_length_c [8.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15(NO)3]
_chemical_formula_sum '[H52 C60 N12 O12]'
_cell_volume [1392.8104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0237 0.0660 0.7065 1.0
H H1 4 0.0240 0.2331 0.1510 1.0
H H2 4 0.0252 0.5970 0.6585 1.0
H H3 4 0.1167 0.1564 0.2542 1.0
H H4 4 0.1520 0.1154 0.8046 1.0
H H5 4 0.2014 0.0674 0.3698 1.0
H H6 4 0.2515 0.5738 0.0981 1.0
H H7 4 0.3164 0.6253 0.5401 1.0
H H8 4 0.3282 0.7458 0.0437 1.0
H H9 4 0.4074 0.0098 0.6019 1.0
H H10 4 0.4575 0.2052 0.1774 1.0
H H11 4 0.4721 0.1826 0.7301 1.0
H H12 4 0.4994 0.1188 0.1534 1.0
C C13 4 0.0169 0.0996 0.7498 1.0
C C14 4 0.0356 0.7118 0.7194 1.0
C C15 4 0.1392 0.6313 0.9118 1.0
C C16 4 0.1635 0.6839 0.8991 1.0
C C17 4 0.1824 0.1669 0.3780 1.0
C C18 4 0.2671 0.6085 0.0841 1.0
C C19 4 0.2968 0.0791 0.4887 1.0
C C20 4 0.3134 0.1311 0.5257 1.0
C C21 4 0.3140 0.7109 0.0539 1.0
C C22 4 0.4147 0.6139 0.6585 1.0
C C23 4 0.4159 0.6355 0.2343 1.0
C C24 4 0.4204 0.0446 0.6266 1.0
C C25 4 0.4373 0.5626 0.6996 1.0
C C26 4 0.4413 0.6870 0.2209 1.0
C C27 4 0.4594 0.1479 0.7037 1.0
N N28 4 0.0392 0.2430 0.2612 1.0
N N29 4 0.1566 0.2126 0.4158 1.0
N N30 4 0.3040 0.5260 0.5537 1.0
O O31 4 0.0057 0.6957 0.5688 1.0
O O32 4 0.1719 0.5423 0.4031 1.0
O O33 4 0.3332 0.0192 0.0907 1.0
]
|
[0.293,0.402,0.42,0.602,0.256,0.649,0.312,0.577,0.615,0.319,0.813,0.548,0.617,0.156,0.841,0.446,0.519,0.808,0.85,0.694,1.0,0.35,0.17,0.119,0.117,0.111,0.103,0.056,0.048,0.047,0.039,0.039,0.038,0.038,0.036,0.033,0.031,0.029,0.029,0.028]
|
COD
|
2201480
|
C22H26N2O7S
|
data_[H104C88S4N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1205]
_cell_length_b [16.1195]
_cell_length_c [22.9272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H26C22SN2O7]
_chemical_formula_sum '[H104 C88 S4 N8 O28]'
_cell_volume [2261.9838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0128 0.0718 0.0045 1.0
H H1 4 0.0225 0.4526 0.7973 1.0
H H2 4 0.0569 0.0911 0.4521 1.0
H H3 4 0.0659 0.4210 0.3560 1.0
H H4 4 0.0717 0.9514 0.0529 1.0
H H5 4 0.0956 0.2369 0.8488 1.0
H H6 4 0.0989 0.0885 0.0694 1.0
H H7 4 0.1100 0.6717 0.3640 1.0
H H8 4 0.1104 0.7172 0.0174 1.0
H H9 4 0.1156 0.1552 0.7246 1.0
H H10 4 0.1232 0.3992 0.0198 1.0
H H11 4 0.1362 0.9001 0.3906 1.0
H H12 4 0.1376 0.5163 0.3528 1.0
H H13 4 0.1410 0.5298 0.6662 1.0
H H14 4 0.1593 0.4462 0.2068 1.0
H H15 4 0.1686 0.8066 0.4950 1.0
H H16 4 0.1723 0.9007 0.6755 1.0
H H17 4 0.1848 0.7263 0.5818 1.0
H H18 4 0.1978 0.8104 0.1832 1.0
H H19 4 0.2047 0.9554 0.3365 1.0
H H20 4 0.2087 0.9947 0.6933 1.0
H H21 4 0.2180 0.7231 0.0809 1.0
H H22 4 0.2247 0.3880 0.1539 1.0
H H23 4 0.2327 0.2403 0.7395 1.0
H H24 4 0.2363 0.5922 0.1454 1.0
H H25 4 0.2382 0.9893 0.4008 1.0
C C26 4 0.0247 0.5688 0.4539 1.0
C C27 4 0.0533 0.8115 0.5244 1.0
C C28 4 0.0623 0.7642 0.5749 1.0
C C29 4 0.0686 0.4780 0.4383 1.0
C C30 4 0.0706 0.1256 0.3341 1.0
C C31 4 0.0736 0.5785 0.9355 1.0
C C32 4 0.0821 0.6108 0.0641 1.0
C C33 4 0.0885 0.7056 0.0589 1.0
C C34 4 0.0947 0.5807 0.1273 1.0
C C35 4 0.1004 0.0921 0.2740 1.0
C C36 4 0.1017 0.2706 0.8842 1.0
C C37 4 0.1195 0.3655 0.9843 1.0
C C38 4 0.1339 0.9437 0.7034 1.0
C C39 4 0.1446 0.9564 0.3757 1.0
C C40 4 0.1481 0.4652 0.3756 1.0
C C41 4 0.1689 0.7630 0.8053 1.0
C C42 4 0.1805 0.2048 0.7081 1.0
C C43 4 0.1838 0.1940 0.3482 1.0
C C44 4 0.2129 0.6271 0.4436 1.0
C C45 4 0.2150 0.4450 0.1672 1.0
C C46 4 0.2249 0.6756 0.3935 1.0
C C47 4 0.2254 0.4234 0.5306 1.0
S S48 4 0.1598 0.2505 0.4131 1.0
N N49 4 0.0760 0.4894 0.1265 1.0
N N50 4 0.2484 0.5582 0.9714 1.0
O O51 4 0.0275 0.2494 0.6716 1.0
O O52 4 0.0448 0.5790 0.2596 1.0
O O53 4 0.0474 0.4335 0.5526 1.0
O O54 4 0.0974 0.1094 0.5516 1.0
O O55 4 0.1248 0.5591 0.8802 1.0
O O56 4 0.1880 0.9207 0.7624 1.0
O O57 4 0.2236 0.7415 0.7574 1.0
]
|
[0.37,0.277,0.3,0.3,0.31,0.192,0.192,0.544,0.3,0.519,0.328,0.297,0.297,0.436,0.182,0.172,0.248,0.224,0.456,0.351,1.0,0.508,0.435,0.433,0.279,0.256,0.255,0.237,0.207,0.206,0.201,0.193,0.192,0.182,0.18,0.178,0.177,0.176,0.172,0.17]
|
COD
|
2005065
|
C21H22N2O8Si
|
data_[Si8H176C168N16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.2309]
_cell_length_b [29.5170]
_cell_length_c [20.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SiH22C21(NO4)2]
_chemical_formula_sum '[Si8 H176 C168 N16 O64]'
_cell_volume [4325.4174]
_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
[
Si Si0 2 0.4006 0.2030 0.9905 1.0
Si Si1 2 0.4164 0.2986 0.4877 1.0
Si Si2 2 0.9111 0.0418 0.9981 1.0
Si Si3 2 0.9239 0.4574 0.4813 1.0
H H4 2 0.0048 0.0890 0.8817 1.0
H H5 2 0.0122 0.4728 0.3753 1.0
H H6 2 0.0186 0.2841 0.3216 1.0
H H7 2 0.0271 0.2020 0.5785 1.0
H H8 2 0.0366 0.4198 0.3913 1.0
H H9 2 0.0606 0.0283 0.4791 1.0
H H10 2 0.0652 0.1136 0.9999 1.0
H H11 2 0.0947 0.0922 0.0725 1.0
H H12 2 0.1268 0.4870 0.5727 1.0
H H13 2 0.1348 0.2044 0.0469 1.0
H H14 2 0.1425 0.0689 0.7029 1.0
H H15 2 0.1488 0.2645 0.5230 1.0
H H16 2 0.1611 0.0315 0.8280 1.0
H H17 2 0.1651 0.4881 0.0065 1.0
H H18 2 0.1828 0.2548 0.0259 1.0
H H19 2 0.1849 0.2055 0.6864 1.0
H H20 2 0.1921 0.1701 0.9014 1.0
H H21 2 0.1955 0.3980 0.6554 1.0
H H22 2 0.2005 0.0025 0.0279 1.0
H H23 2 0.2102 0.2235 0.8890 1.0
H H24 2 0.2165 0.3432 0.3736 1.0
H H25 2 0.2427 0.2297 0.4777 1.0
H H26 2 0.2447 0.1773 0.1739 1.0
H H27 2 0.2469 0.4622 0.5234 1.0
H H28 2 0.2766 0.0460 0.9404 1.0
H H29 2 0.2792 0.4180 0.8542 1.0
H H30 2 0.2890 0.3515 0.5573 1.0
H H31 2 0.2926 0.3736 0.4862 1.0
H H32 2 0.3009 0.1550 0.3715 1.0
H H33 2 0.3030 0.2316 0.0888 1.0
H H34 2 0.3051 0.0060 0.4228 1.0
H H35 2 0.3143 0.3250 0.6714 1.0
H H36 2 0.3485 0.4391 0.2039 1.0
H H37 2 0.3592 0.1045 0.1582 1.0
H H38 2 0.3907 0.1250 0.0201 1.0
H H39 2 0.3961 0.3447 0.8698 1.0
H H40 2 0.4036 0.0813 0.3553 1.0
H H41 2 0.4091 0.4492 0.0947 1.0
H H42 2 0.4121 0.3029 0.1853 1.0
H H43 2 0.4603 0.4955 0.9149 1.0
H H44 2 0.4727 0.0516 0.5945 1.0
H H45 2 0.4783 0.3135 0.0774 1.0
H H46 2 0.4804 0.3710 0.5379 1.0
H H47 2 0.4939 0.1579 0.8735 1.0
H H48 2 0.5070 0.4526 0.4325 1.0
H H49 2 0.5112 0.4673 0.3182 1.0
H H50 2 0.5131 0.2777 0.3847 1.0
H H51 2 0.5434 0.3311 0.3965 1.0
H H52 2 0.5496 0.2736 0.9747 1.0
H H53 2 0.5533 0.1500 0.0680 1.0
H H54 2 0.5572 0.1877 0.6006 1.0
H H55 2 0.5856 0.1359 0.9950 1.0
H H56 2 0.6011 0.2700 0.5839 1.0
H H57 2 0.6330 0.0452 0.7024 1.0
H H58 2 0.6422 0.0381 0.0524 1.0
H H59 2 0.6485 0.2166 0.8213 1.0
H H60 2 0.6514 0.2438 0.5203 1.0
H H61 2 0.6622 0.4189 0.6654 1.0
H H62 2 0.6679 0.4972 0.5164 1.0
H H63 2 0.6896 0.2418 0.0220 1.0
H H64 2 0.6984 0.0118 0.5319 1.0
H H65 2 0.7029 0.0759 0.9102 1.0
H H66 2 0.7069 0.1819 0.7105 1.0
H H67 2 0.7125 0.4089 0.3699 1.0
H H68 2 0.7211 0.0227 0.8962 1.0
H H69 2 0.7330 0.2935 0.5373 1.0
H H70 2 0.7580 0.4727 0.9642 1.0
H H71 2 0.7618 0.1694 0.3493 1.0
H H72 2 0.7624 0.3883 0.4943 1.0
H H73 2 0.7663 0.2006 0.9328 1.0
H H74 2 0.7721 0.3460 0.6495 1.0
H H75 2 0.7908 0.1532 0.1538 1.0
H H76 2 0.7923 0.2530 0.9170 1.0
H H77 2 0.8099 0.4060 0.8633 1.0
H H78 2 0.8121 0.0122 0.0953 1.0
H H79 2 0.8299 0.4102 0.5651 1.0
H H80 2 0.8632 0.4481 0.1757 1.0
H H81 2 0.8720 0.0957 0.3694 1.0
H H82 2 0.8917 0.3122 0.2056 1.0
H H83 2 0.9006 0.1159 0.0444 1.0
H H84 2 0.9007 0.0798 0.1738 1.0
H H85 2 0.9138 0.3322 0.8485 1.0
H H86 2 0.9313 0.4374 0.0677 1.0
H H87 2 0.9568 0.3014 0.0972 1.0
H H88 2 0.9573 0.2498 0.4193 1.0
H H89 2 0.9757 0.3835 0.5274 1.0
H H90 2 0.9850 0.0653 0.5942 1.0
H H91 2 0.9962 0.3024 0.4326 1.0
C C92 2 0.0040 0.0975 0.0329 1.0
C C93 2 0.0268 0.0935 0.6134 1.0
C C94 2 0.0521 0.1753 0.6039 1.0
C C95 2 0.0554 0.2734 0.4230 1.0
C C96 2 0.0828 0.0235 0.8628 1.0
C C97 2 0.1095 0.0028 0.9869 1.0
C C98 2 0.1193 0.0958 0.6775 1.0
C C99 2 0.1264 0.2775 0.3566 1.0
C C100 2 0.1414 0.4826 0.5263 1.0
C C101 2 0.1442 0.1772 0.6676 1.0
C C102 2 0.1779 0.1374 0.7045 1.0
C C103 2 0.1785 0.2189 0.2804 1.0
C C104 2 0.2043 0.2617 0.4817 1.0
C C105 2 0.2099 0.0172 0.9287 1.0
C C106 2 0.2247 0.4139 0.7539 1.0
C C107 2 0.2357 0.2262 0.0444 1.0
C C108 2 0.2362 0.3869 0.6987 1.0
C C109 2 0.2604 0.1729 0.2741 1.0
C C110 2 0.2703 0.3149 0.3572 1.0
C C111 2 0.2760 0.1389 0.7742 1.0
C C112 2 0.2782 0.1578 0.2107 1.0
C C113 2 0.2811 0.1957 0.9036 1.0
C C114 2 0.2859 0.3988 0.8174 1.0
C C115 2 0.3074 0.3441 0.7084 1.0
C C116 2 0.3101 0.1445 0.3283 1.0
C C117 2 0.3340 0.3652 0.2737 1.0
C C118 2 0.3444 0.1147 0.2011 1.0
C C119 2 0.3565 0.3557 0.8265 1.0
C C120 2 0.3633 0.3555 0.5213 1.0
C C121 2 0.3703 0.3278 0.7719 1.0
C C122 2 0.3724 0.1011 0.3188 1.0
C C123 2 0.3731 0.4137 0.1779 1.0
C C124 2 0.3732 0.3700 0.2043 1.0
C C125 2 0.3889 0.0869 0.2555 1.0
C C126 2 0.4095 0.4198 0.1136 1.0
C C127 2 0.4119 0.3324 0.1670 1.0
C C128 2 0.4268 0.1865 0.8588 1.0
C C129 2 0.4460 0.3820 0.0780 1.0
C C130 2 0.4501 0.3386 0.1033 1.0
C C131 2 0.4561 0.2819 0.7785 1.0
C C132 2 0.4564 0.3056 0.4000 1.0
C C133 2 0.4936 0.1468 0.0222 1.0
C C134 2 0.5097 0.1198 0.5891 1.0
C C135 2 0.5244 0.0776 0.6178 1.0
C C136 2 0.5607 0.4814 0.4190 1.0
C C137 2 0.5706 0.2238 0.8565 1.0
C C138 2 0.5736 0.1590 0.6218 1.0
C C139 2 0.5984 0.2424 0.9810 1.0
C C140 2 0.6167 0.0741 0.6817 1.0
C C141 2 0.6225 0.4747 0.3513 1.0
C C142 2 0.6252 0.2735 0.5383 1.0
C C143 2 0.6509 0.4661 0.7730 1.0
C C144 2 0.6625 0.1556 0.6865 1.0
C C145 2 0.6857 0.1128 0.7157 1.0
C C146 2 0.6984 0.2294 0.9223 1.0
C C147 2 0.7146 0.4013 0.7023 1.0
C C148 2 0.7174 0.4963 0.4738 1.0
C C149 2 0.7265 0.4195 0.7658 1.0
C C150 2 0.7465 0.0172 0.0507 1.0
C C151 2 0.7641 0.1674 0.2494 1.0
C C152 2 0.7659 0.4369 0.3523 1.0
C C153 2 0.7780 0.3582 0.6927 1.0
C C154 2 0.7880 0.1096 0.7840 1.0
C C155 2 0.7898 0.1509 0.3140 1.0
C C156 2 0.7922 0.0503 0.9116 1.0
C C157 2 0.8014 0.3936 0.8202 1.0
C C158 2 0.8070 0.1413 0.1973 1.0
C C159 2 0.8326 0.3862 0.2699 1.0
C C160 2 0.8511 0.3329 0.7480 1.0
C C161 2 0.8561 0.1075 0.3258 1.0
C C162 2 0.8636 0.3501 0.8116 1.0
C C163 2 0.8661 0.4034 0.5219 1.0
C C164 2 0.8717 0.3810 0.2002 1.0
C C165 2 0.8730 0.0980 0.2093 1.0
C C166 2 0.8826 0.4185 0.1598 1.0
C C167 2 0.8992 0.3375 0.1774 1.0
C C168 2 0.9000 0.0806 0.2738 1.0
C C169 2 0.9222 0.4123 0.0960 1.0
C C170 2 0.9380 0.3309 0.1135 1.0
C C171 2 0.9382 0.0604 0.8663 1.0
C C172 2 0.9479 0.3687 0.0747 1.0
C C173 2 0.9533 0.4462 0.3934 1.0
C C174 2 0.9814 0.0343 0.2830 1.0
C C175 2 0.9974 0.1335 0.5783 1.0
N N176 2 0.1519 0.4600 0.7440 1.0
N N177 2 0.4204 0.1235 0.5194 1.0
N N178 2 0.4549 0.0410 0.2445 1.0
N N179 2 0.4824 0.3885 0.0097 1.0
N N180 2 0.6901 0.2130 0.2362 1.0
N N181 2 0.8959 0.1316 0.5099 1.0
N N182 2 0.9209 0.2871 0.7381 1.0
N N183 2 0.9905 0.3624 0.0065 1.0
O O184 2 0.0006 0.3240 0.9857 1.0
O O185 2 0.0132 0.3964 0.9745 1.0
O O186 2 0.0389 0.0133 0.2397 1.0
O O187 2 0.0733 0.4706 0.6886 1.0
O O188 2 0.0940 0.2389 0.2341 1.0
O O189 2 0.1701 0.4858 0.7912 1.0
O O190 2 0.2077 0.2338 0.3429 1.0
O O191 2 0.2977 0.1061 0.8099 1.0
O O192 2 0.3010 0.3226 0.2886 1.0
O O193 2 0.3326 0.3969 0.3109 1.0
O O194 2 0.3364 0.1805 0.7906 1.0
O O195 2 0.3472 0.0904 0.4926 1.0
O O196 2 0.4305 0.1600 0.4925 1.0
O O197 2 0.4338 0.4240 0.9822 1.0
O O198 2 0.4657 0.0294 0.1876 1.0
O O199 2 0.4766 0.2672 0.8415 1.0
O O200 2 0.4959 0.0163 0.2926 1.0
O O201 2 0.5062 0.2617 0.7329 1.0
O O202 2 0.5554 0.4856 0.7289 1.0
O O203 2 0.5616 0.3579 0.9840 1.0
O O204 2 0.6446 0.2243 0.1780 1.0
O O205 2 0.6721 0.2376 0.2830 1.0
O O206 2 0.7029 0.4823 0.8339 1.0
O O207 2 0.7907 0.4285 0.2835 1.0
O O208 2 0.8175 0.1419 0.8208 1.0
O O209 2 0.8215 0.0959 0.4909 1.0
O O210 2 0.8405 0.3548 0.3085 1.0
O O211 2 0.8448 0.0674 0.7990 1.0
O O212 2 0.8930 0.1657 0.4765 1.0
O O213 2 0.9325 0.2752 0.6814 1.0
O O214 2 0.9642 0.2631 0.7867 1.0
O O215 2 0.9889 0.0199 0.3460 1.0
]
|
[0.133,0.133,0.362,0.276,0.369,0.334,0.295,0.295,0.347,0.066,0.066,0.284,0.332,0.2,0.387,0.254,0.2,0.334,0.336,0.31,1.0,0.949,0.832,0.694,0.661,0.554,0.508,0.507,0.451,0.423,0.42,0.407,0.407,0.406,0.396,0.396,0.379,0.366,0.33,0.324]
|
COD
|
2243564
|
C13H18O3Si
|
data_[Si4H72C52O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9801]
_cell_length_b [12.2381]
_cell_length_c [15.5554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH18C13O3]
_chemical_formula_sum '[Si4 H72 C52 O12]'
_cell_volume [1305.8447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0729 0.5941 0.2564 1.0
H H1 4 0.0618 0.2358 0.5788 1.0
H H2 4 0.0981 0.1323 0.5135 1.0
H H3 4 0.1448 0.7470 0.6851 1.0
H H4 4 0.1552 0.5623 0.9271 1.0
H H5 4 0.1694 0.7143 0.7996 1.0
H H6 4 0.1716 0.1013 0.0462 1.0
H H7 4 0.1859 0.5861 0.5874 1.0
H H8 4 0.2012 0.1263 0.8807 1.0
H H9 4 0.3158 0.0495 0.2314 1.0
H H10 4 0.3518 0.7113 0.2949 1.0
H H11 4 0.3555 0.5667 0.0885 1.0
H H12 4 0.3638 0.2101 0.7200 1.0
H H13 4 0.4120 0.6974 0.1396 1.0
H H14 4 0.4143 0.5983 0.5968 1.0
H H15 4 0.4164 0.0881 0.0786 1.0
H H16 4 0.4178 0.1215 0.6467 1.0
H H17 4 0.4719 0.7450 0.0115 1.0
H H18 4 0.4733 0.6060 0.9770 1.0
C C19 4 0.0018 0.0743 0.6119 1.0
C C20 4 0.1091 0.1528 0.5831 1.0
C C21 4 0.1264 0.0166 0.6917 1.0
C C22 4 0.1552 0.5450 0.3854 1.0
C C23 4 0.1964 0.1158 0.3167 1.0
C C24 4 0.1980 0.7234 0.2597 1.0
C C25 4 0.2066 0.0558 0.9227 1.0
C C26 4 0.2690 0.5661 0.5525 1.0
C C27 4 0.2718 0.0557 0.0323 1.0
C C28 4 0.3172 0.1386 0.6701 1.0
C C29 4 0.3379 0.0898 0.2985 1.0
C C30 4 0.4688 0.6286 0.1170 1.0
C C31 4 0.4770 0.1658 0.4592 1.0
O O32 4 0.1773 0.6209 0.4564 1.0
O O33 4 0.2663 0.1690 0.4072 1.0
O O34 4 0.3178 0.0447 0.7273 1.0
]
|
[0.999,0.999,0.999,0.995,0.993,0.997,0.992,0.995,0.995,0.992,0.991,0.992,0.991,0.991,0.991,0.99,0.99,0.99,0.989,0.987,1.0,1.0,0.999,0.997,0.995,0.995,0.995,0.994,0.994,0.993,0.993,0.993,0.992,0.992,0.992,0.992,0.991,0.991,0.991,0.991]
|
COD
|
1542472
|
C16H20N2O8
|
data_[H20C16N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4194]
_cell_length_b [9.0619]
_cell_length_c [9.4607]
_cell_angle_alpha [81.2850]
_cell_angle_beta [82.7710]
_cell_angle_gamma [77.2080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C8NO4]
_chemical_formula_sum '[H20 C16 N2 O8]'
_cell_volume [445.7954]
_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 0.0379 0.3691 0.9466 1.0
H H1 2 0.0975 0.2855 0.0999 1.0
H H2 2 0.1260 0.7463 0.9734 1.0
H H3 2 0.1485 0.5865 0.3092 1.0
H H4 2 0.2333 0.0552 0.0100 1.0
H H5 2 0.3113 0.5185 0.4388 1.0
H H6 2 0.3718 0.6080 0.7116 1.0
H H7 2 0.3871 0.1728 0.9215 1.0
H H8 2 0.4304 0.4345 0.7730 1.0
H H9 2 0.4633 0.4482 0.1583 1.0
C C10 2 0.0414 0.2756 0.0102 1.0
C C11 2 0.1086 0.1208 0.4862 1.0
C C12 2 0.1213 0.0146 0.6089 1.0
C C13 2 0.2194 0.1491 0.9441 1.0
C C14 2 0.2424 0.2520 0.4708 1.0
C C15 2 0.2530 0.0242 0.7380 1.0
C C16 2 0.2689 0.4982 0.3480 1.0
C C17 2 0.4966 0.5262 0.7536 1.0
N N18 2 0.0156 0.8926 0.6232 1.0
O O19 2 0.1176 0.1316 0.8128 1.0
O O20 2 0.1520 0.3643 0.3723 1.0
O O21 2 0.4091 0.2512 0.5438 1.0
O O22 2 0.4462 0.9383 0.7703 1.0
]
|
[0.238,0.262,0.33,0.27,0.3,0.322,0.489,0.29,0.594,0.208,0.464,0.239,0.105,0.404,0.382,0.112,0.458,0.457,0.56,0.454,1.0,0.876,0.644,0.464,0.463,0.452,0.354,0.32,0.314,0.31,0.27,0.252,0.227,0.188,0.175,0.161,0.155,0.144,0.135,0.126]
|
COD
|
2222330
|
C14H13NO2
|
data_[H52C56N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5736]
_cell_length_b [18.5414]
_cell_length_c [5.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C14NO2]
_chemical_formula_sum '[H52 C56 N4 O8]'
_cell_volume [1170.0421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0191 0.4420 0.9710 1.0
H H1 4 0.0205 0.3297 0.5411 1.0
H H2 4 0.0471 0.9174 0.8203 1.0
H H3 4 0.0943 0.8272 0.5679 1.0
H H4 4 0.1094 0.0346 0.7509 1.0
H H5 4 0.1143 0.4117 0.3039 1.0
H H6 4 0.1230 0.1937 0.1945 1.0
H H7 4 0.1570 0.1860 0.9399 1.0
H H8 4 0.1700 0.6099 0.3745 1.0
H H9 4 0.1925 0.2566 0.0696 1.0
H H10 4 0.2192 0.0610 0.4287 1.0
H H11 4 0.2330 0.2453 0.4860 1.0
H H12 4 0.2364 0.4717 0.6714 1.0
C C13 4 0.0176 0.6587 0.9054 1.0
C C14 4 0.0186 0.5913 0.5662 1.0
C C15 4 0.0378 0.3905 0.2643 1.0
C C16 4 0.0911 0.9283 0.6897 1.0
C C17 4 0.1187 0.8745 0.5394 1.0
C C18 4 0.1282 0.9983 0.6487 1.0
C C19 4 0.1306 0.6909 0.8442 1.0
C C20 4 0.1309 0.7946 0.1005 1.0
C C21 4 0.1318 0.6229 0.5089 1.0
C C22 4 0.1827 0.8916 0.3463 1.0
C C23 4 0.1842 0.2052 0.0812 1.0
C C24 4 0.1903 0.6729 0.6431 1.0
C C25 4 0.1932 0.0139 0.4561 1.0
C C26 4 0.2203 0.9608 0.3027 1.0
N N27 4 0.1902 0.7416 0.9867 1.0
O O28 4 0.0196 0.8046 0.1133 1.0
O O29 4 0.2212 0.8374 0.1965 1.0
]
|
[0.346,0.286,0.331,0.387,0.516,0.443,0.505,0.106,0.519,0.255,0.509,0.512,0.215,0.197,0.517,0.684,0.923,0.413,0.508,0.417,1.0,0.665,0.54,0.516,0.494,0.337,0.302,0.285,0.275,0.243,0.225,0.189,0.184,0.184,0.171,0.159,0.153,0.149,0.139,0.131]
|
COD
|
2014991
|
C10H13NO4
|
data_[H52C40N4O16]
loop_
_atom_type_symbol
_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 [8.1500]
_cell_length_b [16.0400]
_cell_length_c [7.9080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C10NO4]
_chemical_formula_sum '[H52 C40 N4 O16]'
_cell_volume [1029.3448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0259 0.1012 0.3880 1.0
H H1 4 0.0308 0.2434 0.7254 1.0
H H2 4 0.0880 0.6196 0.2838 1.0
H H3 4 0.1120 0.2210 0.9119 1.0
H H4 4 0.1635 0.6258 0.1044 1.0
H H5 4 0.2242 0.2433 0.2727 1.0
H H6 4 0.3013 0.7376 0.8740 1.0
H H7 4 0.3206 0.5004 0.4937 1.0
H H8 4 0.3390 0.5107 0.0690 1.0
H H9 4 0.3676 0.0756 0.1201 1.0
H H10 4 0.3973 0.6752 0.3776 1.0
H H11 4 0.4067 0.5182 0.6804 1.0
H H12 4 0.4076 0.7327 0.5437 1.0
C C13 4 0.0581 0.0634 0.7519 1.0
C C14 4 0.0854 0.5959 0.1694 1.0
C C15 4 0.1001 0.5642 0.6740 1.0
C C16 4 0.1293 0.2214 0.7909 1.0
C C17 4 0.1322 0.5058 0.1815 1.0
C C18 4 0.1611 0.1344 0.7340 1.0
C C19 4 0.2935 0.1060 0.6518 1.0
C C20 4 0.3288 0.0178 0.1125 1.0
C C21 4 0.4011 0.7328 0.4193 1.0
C C22 4 0.4382 0.1452 0.5922 1.0
N N23 4 0.2720 0.0212 0.6216 1.0
O O24 4 0.1655 0.6248 0.6179 1.0
O O25 4 0.1691 0.0123 0.1761 1.0
O O26 4 0.4552 0.2256 0.6360 1.0
O O27 4 0.4639 0.6088 0.9891 1.0
]
|
[0.22,0.31,0.251,0.447,0.406,0.379,0.284,0.122,0.291,0.243,0.469,0.192,0.368,0.798,0.34,0.52,0.85,0.277,0.609,0.207,1.0,0.795,0.433,0.375,0.319,0.318,0.293,0.257,0.25,0.245,0.22,0.216,0.197,0.193,0.185,0.182,0.177,0.162,0.151,0.148]
|
COD
|
2234047
|
C21H20BrNO2
|
data_[H160C168Br8N8O16]
loop_
_atom_type_symbol
_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 [10.5140]
_cell_length_b [10.7000]
_cell_length_c [34.0020]
_cell_angle_alpha [82.3200]
_cell_angle_beta [89.4300]
_cell_angle_gamma [88.6700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C21BrNO2]
_chemical_formula_sum '[H160 C168 Br8 N8 O16]'
_cell_volume [3789.7939]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0014 0.7179 0.7688 1.0
H H1 2 0.0136 0.0184 0.5405 1.0
H H2 2 0.0191 0.7241 0.5268 1.0
H H3 2 0.0253 0.9664 0.0390 1.0
H H4 2 0.0308 0.9506 0.8700 1.0
H H5 2 0.0497 0.1828 0.8937 1.0
H H6 2 0.0512 0.4217 0.6666 1.0
H H7 2 0.0522 0.9227 0.7666 1.0
H H8 2 0.0542 0.3926 0.4522 1.0
H H9 2 0.0562 0.4877 0.7874 1.0
H H10 2 0.0580 0.6566 0.2766 1.0
H H11 2 0.0613 0.5285 0.8887 1.0
H H12 2 0.0657 0.7963 0.6295 1.0
H H13 2 0.0919 0.7416 0.8694 1.0
H H14 2 0.0987 0.3433 0.3029 1.0
H H15 2 0.1027 0.0786 0.1702 1.0
H H16 2 0.1073 0.5881 0.1486 1.0
H H17 2 0.1074 0.0715 0.3697 1.0
H H18 2 0.1188 0.1769 0.0384 1.0
H H19 2 0.1252 0.4035 0.5987 1.0
H H20 2 0.1253 0.2747 0.4021 1.0
H H21 2 0.1312 0.2966 0.5452 1.0
H H22 2 0.1400 0.9113 0.6076 1.0
H H23 2 0.1494 0.3889 0.0197 1.0
H H24 2 0.1518 0.9588 0.3266 1.0
H H25 2 0.1585 0.1542 0.2809 1.0
H H26 2 0.1607 0.8475 0.2743 1.0
H H27 2 0.1621 0.1201 0.8720 1.0
H H28 2 0.1671 0.2042 0.4436 1.0
H H29 2 0.1807 0.6600 0.4287 1.0
H H30 2 0.1848 0.2172 0.9452 1.0
H H31 2 0.1892 0.3324 0.8131 1.0
H H32 2 0.1959 0.8793 0.4602 1.0
H H33 2 0.1986 0.7942 0.5569 1.0
H H34 2 0.1988 0.8557 0.9443 1.0
H H35 2 0.2235 0.6772 0.1484 1.0
H H36 2 0.2338 0.2406 0.7178 1.0
H H37 2 0.2393 0.4126 0.1620 1.0
H H38 2 0.2416 0.0771 0.2202 1.0
H H39 2 0.2424 0.2799 0.9047 1.0
H H40 2 0.2455 0.7233 0.5977 1.0
H H41 2 0.2481 0.9744 0.7890 1.0
H H42 2 0.2495 0.4722 0.3234 1.0
H H43 2 0.2534 0.7333 0.6923 1.0
H H44 2 0.2543 0.9171 0.9034 1.0
H H45 2 0.2573 0.6673 0.3642 1.0
H H46 2 0.2664 0.1627 0.6580 1.0
H H47 2 0.2714 0.0207 0.9750 1.0
H H48 2 0.2776 0.6149 0.2481 1.0
H H49 2 0.2875 0.4960 0.1235 1.0
H H50 2 0.3007 0.4595 0.6603 1.0
H H51 2 0.3080 0.1799 0.7556 1.0
H H52 2 0.3140 0.8400 0.0447 1.0
H H53 2 0.3175 0.1313 0.3705 1.0
H H54 2 0.3278 0.6921 0.2087 1.0
H H55 2 0.3401 0.4267 0.2248 1.0
H H56 2 0.3616 0.0488 0.6559 1.0
H H57 2 0.3670 0.0945 0.2795 1.0
H H58 2 0.3697 0.1552 0.0742 1.0
H H59 2 0.3846 0.2110 0.1371 1.0
H H60 2 0.3861 0.9595 0.9541 1.0
H H61 2 0.3922 0.8200 0.8150 1.0
H H62 2 0.3944 0.6086 0.3176 1.0
H H63 2 0.3979 0.3713 0.7302 1.0
H H64 2 0.3992 0.4968 0.9036 1.0
H H65 2 0.4033 0.8401 0.4804 1.0
H H66 2 0.4052 0.8592 0.7106 1.0
H H67 2 0.4160 0.5518 0.9670 1.0
H H68 2 0.4439 0.9782 0.2183 1.0
H H69 2 0.4455 0.5487 0.5971 1.0
H H70 2 0.4502 0.8353 0.0955 1.0
H H71 2 0.4538 0.2354 0.6273 1.0
H H72 2 0.4576 0.5137 0.2266 1.0
H H73 2 0.4660 0.3252 0.1835 1.0
H H74 2 0.4673 0.8233 0.3355 1.0
H H75 2 0.4748 0.4355 0.4669 1.0
H H76 2 0.4773 0.8990 0.6058 1.0
H H77 2 0.4775 0.3679 0.8456 1.0
H H78 2 0.4978 0.2607 0.7284 1.0
H H79 2 0.4991 0.1073 0.8377 1.0
C C80 2 0.0022 0.9438 0.8977 1.0
C C81 2 0.0072 0.3189 0.4476 1.0
C C82 2 0.0106 0.3450 0.6677 1.0
C C83 2 0.0118 0.1946 0.0873 1.0
C C84 2 0.0175 0.2786 0.6341 1.0
C C85 2 0.0241 0.5884 0.9029 1.0
C C86 2 0.0316 0.9085 0.3972 1.0
C C87 2 0.0357 0.1441 0.5701 1.0
C C88 2 0.0401 0.8411 0.3638 1.0
C C89 2 0.0422 0.7158 0.8917 1.0
C C90 2 0.0500 0.4470 0.0644 1.0
C C91 2 0.0547 0.7013 0.2983 1.0
C C92 2 0.0802 0.7374 0.7783 1.0
C C93 2 0.0834 0.2355 0.0534 1.0
C C94 2 0.0846 0.3268 0.5998 1.0
C C95 2 0.0902 0.2619 0.5684 1.0
C C96 2 0.0906 0.8387 0.6036 1.0
C C97 2 0.0943 0.2306 0.4270 1.0
C C98 2 0.1006 0.0318 0.3973 1.0
C C99 2 0.1017 0.3617 0.0423 1.0
C C100 2 0.1093 0.8830 0.3283 1.0
C C101 2 0.1099 0.8595 0.7767 1.0
C C102 2 0.1154 0.8161 0.2969 1.0
C C103 2 0.1265 0.9874 0.1016 1.0
C C104 2 0.1271 0.1319 0.8978 1.0
C C105 2 0.1348 0.5093 0.7964 1.0
C C106 2 0.1623 0.6384 0.7935 1.0
C C107 2 0.1669 0.9322 0.0680 1.0
C C108 2 0.1706 0.7499 0.5821 1.0
C C109 2 0.1825 0.0405 0.1682 1.0
C C110 2 0.1843 0.3199 0.3020 1.0
C C111 2 0.1892 0.5978 0.1606 1.0
C C112 2 0.2137 0.4159 0.8112 1.0
C C113 2 0.2143 0.9854 0.1338 1.0
C C114 2 0.2165 0.9352 0.9282 1.0
C C115 2 0.2202 0.2063 0.2889 1.0
C C116 2 0.2223 0.1999 0.9202 1.0
C C117 2 0.2272 0.8900 0.7902 1.0
C C118 2 0.2342 0.0095 0.4130 1.0
C C119 2 0.2545 0.6157 0.4233 1.0
C C120 2 0.2616 0.9222 0.4462 1.0
C C121 2 0.2653 0.0389 0.1982 1.0
C C122 2 0.2752 0.3982 0.3138 1.0
C C123 2 0.2763 0.4929 0.1519 1.0
C C124 2 0.2870 0.6678 0.8067 1.0
C C125 2 0.2890 0.8762 0.0670 1.0
C C126 2 0.2896 0.6134 0.2198 1.0
C C127 2 0.3029 0.6223 0.3850 1.0
C C128 2 0.3074 0.0082 0.9494 1.0
C C129 2 0.3144 0.2023 0.7271 1.0
C C130 2 0.3147 0.7970 0.8055 1.0
C C131 2 0.3187 0.5419 0.4528 1.0
C C132 2 0.3337 0.0740 0.3931 1.0
C C133 2 0.3353 0.9282 0.1316 1.0
C C134 2 0.3359 0.4461 0.8242 1.0
C C135 2 0.3385 0.7081 0.6913 1.0
C C136 2 0.3445 0.1716 0.2876 1.0
C C137 2 0.3465 0.1249 0.6680 1.0
C C138 2 0.3703 0.8734 0.0971 1.0
C C139 2 0.3719 0.5925 0.6785 1.0
C C140 2 0.3726 0.5702 0.8216 1.0
C C141 2 0.3775 0.5055 0.2134 1.0
C C142 2 0.3859 0.8993 0.4584 1.0
C C143 2 0.3881 0.9807 0.1972 1.0
C C144 2 0.4060 0.3679 0.3116 1.0
C C145 2 0.4151 0.2255 0.0786 1.0
C C146 2 0.4161 0.5644 0.3770 1.0
C C147 2 0.4178 0.2967 0.7178 1.0
C C148 2 0.4202 0.9291 0.1640 1.0
C C149 2 0.4245 0.2598 0.1160 1.0
C C150 2 0.4293 0.7827 0.7022 1.0
C C151 2 0.4310 0.4825 0.4461 1.0
C C152 2 0.4414 0.2508 0.2985 1.0
C C153 2 0.4468 0.5657 0.9079 1.0
C C154 2 0.4515 0.2154 0.6559 1.0
C C155 2 0.4564 0.5992 0.9458 1.0
C C156 2 0.4572 0.0534 0.4067 1.0
C C157 2 0.4658 0.5755 0.3345 1.0
C C158 2 0.4755 0.2990 0.0480 1.0
C C159 2 0.4787 0.4931 0.4079 1.0
C C160 2 0.4839 0.9628 0.4385 1.0
C C161 2 0.4906 0.3634 0.1235 1.0
C C162 2 0.4933 0.3993 0.1655 1.0
C C163 2 0.4977 0.5507 0.6780 1.0
Br Br164 2 0.0824 0.6241 0.0497 1.0
Br Br165 2 0.2509 0.5374 0.5053 1.0
Br Br166 2 0.3465 0.0700 0.5454 1.0
Br Br167 2 0.4525 0.2571 0.9956 1.0
N N168 2 0.0234 0.1195 0.4194 1.0
N N169 2 0.0974 0.0084 0.9201 1.0
N N170 2 0.4010 0.5035 0.1707 1.0
N N171 2 0.4301 0.3323 0.6742 1.0
O O172 2 0.0484 0.0868 0.5369 1.0
O O173 2 0.0940 0.9314 0.0356 1.0
O O174 2 0.1023 0.6419 0.5753 1.0
O O175 2 0.1710 0.6028 0.2020 1.0
O O176 2 0.2734 0.5256 0.6673 1.0
O O177 2 0.3346 0.1270 0.9277 1.0
O O178 2 0.3368 0.0926 0.7095 1.0
O O179 2 0.4085 0.3444 0.8387 1.0
]
|
[0.216,0.212,0.279,0.234,0.22,0.198,0.209,0.273,0.296,0.268,0.424,0.263,0.234,0.208,0.184,0.252,0.222,0.484,0.224,0.189,1.0,0.959,0.827,0.743,0.576,0.538,0.437,0.427,0.364,0.36,0.357,0.356,0.345,0.344,0.341,0.338,0.336,0.335,0.328,0.321]
|
COD
|
2200153
|
C15H14N2OS
|
data_[H112C120S8N16O8]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.4840]
_cell_length_b [34.1150]
_cell_length_c [10.4377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C15SN2O]
_chemical_formula_sum '[H112 C120 S8 N16 O8]'
_cell_volume [2664.9187]
_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 0.0205 0.6731 0.0477 1.0
H H1 8 0.0264 0.1855 0.1837 1.0
H H2 8 0.0338 0.7430 0.1218 1.0
H H3 8 0.0784 0.7438 0.4057 1.0
H H4 8 0.0801 0.0696 0.3054 1.0
H H5 8 0.1119 0.1709 0.5725 1.0
H H6 8 0.1198 0.2123 0.7497 1.0
H H7 8 0.1199 0.5992 0.5599 1.0
H H8 8 0.1423 0.0210 0.9617 1.0
H H9 8 0.1647 0.5666 0.6654 1.0
H H10 8 0.1777 0.1563 0.4347 1.0
H H11 8 0.1958 0.6120 0.6970 1.0
H H12 8 0.2256 0.1536 0.8382 1.0
H H13 8 0.2303 0.5717 0.2338 1.0
C C14 8 0.0089 0.1172 0.5227 1.0
C C15 8 0.0099 0.2333 0.9141 1.0
C C16 8 0.0170 0.7253 0.4579 1.0
C C17 8 0.0451 0.1906 0.0953 1.0
C C18 8 0.0753 0.1579 0.4930 1.0
C C19 8 0.0795 0.0411 0.1303 1.0
C C20 8 0.1004 0.2068 0.8378 1.0
C C21 8 0.1114 0.0891 0.5793 1.0
C C22 8 0.1352 0.1631 0.0197 1.0
C C23 8 0.1387 0.0731 0.2212 1.0
C C24 8 0.1632 0.1717 0.8907 1.0
C C25 8 0.1638 0.6024 0.0169 1.0
C C26 8 0.1809 0.5629 0.9907 1.0
C C27 8 0.1876 0.1244 0.0755 1.0
C C28 8 0.2009 0.5920 0.6298 1.0
S S29 8 0.0053 0.0441 0.5846 1.0
N N30 8 0.0892 0.1114 0.1661 1.0
N N31 8 0.1742 0.0387 0.0187 1.0
O O32 8 0.0480 0.5194 0.3487 1.0
]
|
[0.189,0.058,0.446,0.143,0.697,0.544,0.619,0.315,0.282,0.72,0.877,0.699,0.184,0.577,0.191,0.62,0.386,0.622,0.679,0.848,1.0,0.474,0.363,0.354,0.277,0.239,0.237,0.234,0.156,0.14,0.116,0.115,0.104,0.096,0.093,0.091,0.086,0.081,0.081,0.078]
|
COD
|
2020003
|
C46H30N4O12Zn2
|
data_[Zn8H120C184N16O48]
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 [C2/c]
_cell_length_a [23.1681]
_cell_length_b [13.0753]
_cell_length_c [13.2643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH15C23(NO3)2]
_chemical_formula_sum '[Zn8 H120 C184 N16 O48]'
_cell_volume [3986.0183]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1864 0.1659 0.5128 1.0
H H1 8 0.0060 0.1311 0.3849 1.0
H H2 8 0.0097 0.3423 0.1643 1.0
H H3 8 0.0325 0.4006 0.8294 1.0
H H4 8 0.0464 0.1540 0.9803 1.0
H H5 8 0.0527 0.3284 0.6299 1.0
H H6 8 0.0784 0.1096 0.3114 1.0
H H7 8 0.0950 0.4142 0.1232 1.0
H H8 8 0.1187 0.0975 0.6721 1.0
H H9 8 0.1332 0.2778 0.8877 1.0
H H10 8 0.1346 0.2052 0.2117 1.0
H H11 8 0.1762 0.4313 0.3350 1.0
H H12 8 0.1852 0.2237 0.7606 1.0
H H13 8 0.1871 0.2107 0.0743 1.0
H H14 8 0.2069 0.0622 0.9937 1.0
H H15 8 0.2282 0.4864 0.2080 1.0
C C16 8 0.0038 0.0784 0.4314 1.0
C C17 8 0.0140 0.3542 0.0965 1.0
C C18 8 0.0232 0.3458 0.5786 1.0
C C19 8 0.0277 0.3889 0.8970 1.0
C C20 8 0.0280 0.0919 0.9883 1.0
C C21 8 0.0305 0.3286 0.4781 1.0
C C22 8 0.0326 0.0129 0.9193 1.0
C C23 8 0.0652 0.3972 0.0724 1.0
C C24 8 0.0689 0.0329 0.8352 1.0
C C25 8 0.0710 0.4144 0.9723 1.0
C C26 8 0.0844 0.2778 0.4510 1.0
C C27 8 0.1212 0.0522 0.2074 1.0
C C28 8 0.1331 0.0348 0.6537 1.0
C C29 8 0.1419 0.1455 0.1774 1.0
C C30 8 0.1496 0.4283 0.8729 1.0
C C31 8 0.1523 0.3251 0.8512 1.0
C C32 8 0.1735 0.1486 0.0961 1.0
C C33 8 0.1780 0.4994 0.8198 1.0
C C34 8 0.1833 0.2931 0.7753 1.0
C C35 8 0.1849 0.0597 0.0476 1.0
C C36 8 0.2089 0.4662 0.7439 1.0
C C37 8 0.2118 0.3631 0.7202 1.0
C C38 8 0.2454 0.3262 0.6392 1.0
N N39 8 0.0878 0.0511 0.2887 1.0
N N40 8 0.1650 0.0308 0.5759 1.0
O O41 8 0.0808 0.1197 0.8123 1.0
O O42 8 0.0891 0.2574 0.3612 1.0
O O43 8 0.1213 0.4646 0.9514 1.0
O O44 8 0.1223 0.2549 0.5257 1.0
O O45 8 0.2247 0.1093 0.4026 1.0
O O46 8 0.2450 0.2324 0.6156 1.0
]
|
[0.567,0.465,0.171,0.357,0.286,0.465,0.832,0.465,0.698,0.174,0.625,0.118,0.32,0.469,0.448,0.639,0.648,0.432,0.747,0.717,1.0,0.308,0.264,0.255,0.195,0.19,0.181,0.158,0.158,0.145,0.142,0.142,0.14,0.132,0.132,0.131,0.131,0.127,0.126,0.126]
|
COD
|
2209683
|
C22H14Cl3N3O3
|
data_[H112C176N24Cl24O24]
loop_
_atom_type_symbol
_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 [11.9410]
_cell_length_b [25.5880]
_cell_length_c [13.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C22N3(ClO)3]
_chemical_formula_sum '[H112 C176 N24 Cl24 O24]'
_cell_volume [4139.8169]
_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 0.0034 0.7101 0.7993 1.0
H H1 4 0.0087 0.0341 0.8864 1.0
H H2 4 0.0451 0.5520 0.3593 1.0
H H3 4 0.0633 0.6245 0.8145 1.0
H H4 4 0.0655 0.2426 0.9088 1.0
H H5 4 0.0849 0.6965 0.5476 1.0
H H6 4 0.1724 0.7053 0.3159 1.0
H H7 4 0.1986 0.1157 0.3713 1.0
H H8 4 0.2081 0.1747 0.4017 1.0
H H9 4 0.2120 0.6171 0.3264 1.0
H H10 4 0.2195 0.0204 0.4205 1.0
H H11 4 0.2285 0.0857 0.5990 1.0
H H12 4 0.2336 0.5689 0.9291 1.0
H H13 4 0.2491 0.1585 0.2410 1.0
H H14 4 0.2530 0.7387 0.5310 1.0
H H15 4 0.2545 0.5365 0.2851 1.0
H H16 4 0.2751 0.6737 0.0537 1.0
H H17 4 0.2800 0.2188 0.9284 1.0
H H18 4 0.2859 0.0845 0.1720 1.0
H H19 4 0.2993 0.5169 0.1275 1.0
H H20 4 0.3059 0.5767 0.1517 1.0
H H21 4 0.3224 0.5010 0.6382 1.0
H H22 4 0.3965 0.6115 0.9017 1.0
H H23 4 0.4240 0.6744 0.6441 1.0
H H24 4 0.4517 0.0654 0.6385 1.0
H H25 4 0.4547 0.1483 0.1292 1.0
H H26 4 0.4880 0.5895 0.6570 1.0
H H27 4 0.4939 0.2356 0.1447 1.0
C C28 4 0.0018 0.7408 0.0838 1.0
C C29 4 0.0072 0.1339 0.6714 1.0
C C30 4 0.0177 0.6872 0.0981 1.0
C C31 4 0.0296 0.0413 0.1418 1.0
C C32 4 0.0435 0.1851 0.6799 1.0
C C33 4 0.0506 0.5101 0.6252 1.0
C C34 4 0.0777 0.0970 0.6412 1.0
C C35 4 0.0878 0.1330 0.1781 1.0
C C36 4 0.0913 0.7323 0.5582 1.0
C C37 4 0.1162 0.0779 0.1604 1.0
C C38 4 0.1170 0.6614 0.0855 1.0
C C39 4 0.1478 0.2005 0.6587 1.0
C C40 4 0.1612 0.5258 0.6257 1.0
C C41 4 0.1640 0.1498 0.3572 1.0
C C42 4 0.1714 0.1647 0.2522 1.0
C C43 4 0.1817 0.1108 0.6194 1.0
C C44 4 0.1829 0.2437 0.1659 1.0
C C45 4 0.1936 0.7417 0.0476 1.0
C C46 4 0.2075 0.6900 0.0608 1.0
C C47 4 0.2157 0.1623 0.6281 1.0
C C48 4 0.2261 0.0607 0.1595 1.0
C C49 4 0.2473 0.6936 0.3251 1.0
C C50 4 0.2485 0.0095 0.1407 1.0
C C51 4 0.2714 0.6410 0.3319 1.0
C C52 4 0.2847 0.0034 0.4092 1.0
C C53 4 0.2895 0.1414 0.9027 1.0
C C54 4 0.2938 0.5493 0.9141 1.0
C C55 4 0.3182 0.0469 0.8655 1.0
C C56 4 0.3262 0.1928 0.9100 1.0
C C57 4 0.3334 0.5313 0.2762 1.0
C C58 4 0.3352 0.7284 0.3318 1.0
C C59 4 0.3419 0.5433 0.1696 1.0
C C60 4 0.3575 0.1016 0.8768 1.0
C C61 4 0.3771 0.0312 0.3864 1.0
C C62 4 0.3827 0.6232 0.3469 1.0
C C63 4 0.3927 0.5752 0.8970 1.0
C C64 4 0.4116 0.5667 0.3480 1.0
C C65 4 0.4318 0.2049 0.8898 1.0
C C66 4 0.4469 0.7116 0.3493 1.0
C C67 4 0.4645 0.1155 0.8597 1.0
C C68 4 0.4700 0.6596 0.3577 1.0
C C69 4 0.4731 0.0056 0.3685 1.0
C C70 4 0.4833 0.5483 0.8735 1.0
C C71 4 0.4967 0.6663 0.6334 1.0
N N72 4 0.0050 0.6020 0.1240 1.0
N N73 4 0.0496 0.1483 0.3775 1.0
N N74 4 0.1045 0.6094 0.1024 1.0
N N75 4 0.3925 0.0842 0.3788 1.0
N N76 4 0.4568 0.5448 0.1501 1.0
N N77 4 0.4925 0.0922 0.3571 1.0
Cl Cl78 4 0.0379 0.0317 0.6310 1.0
Cl Cl79 4 0.1532 0.1295 0.9251 1.0
Cl Cl80 4 0.1888 0.5910 0.6053 1.0
Cl Cl81 4 0.3041 0.7055 0.8173 1.0
Cl Cl82 4 0.3496 0.1757 0.6019 1.0
Cl Cl83 4 0.4742 0.2302 0.3945 1.0
O O84 4 0.0020 0.6524 0.3601 1.0
O O85 4 0.1456 0.2196 0.2415 1.0
O O86 4 0.2353 0.2215 0.1129 1.0
O O87 4 0.2542 0.0248 0.9087 1.0
O O88 4 0.3632 0.0227 0.7932 1.0
O O89 4 0.4989 0.5494 0.3965 1.0
]
|
[0.154,0.184,0.184,0.17,0.274,0.209,0.228,0.559,0.31,0.198,0.268,0.218,0.261,0.196,0.957,0.515,0.486,0.527,0.222,0.227,1.0,0.296,0.278,0.181,0.17,0.125,0.109,0.092,0.092,0.071,0.063,0.061,0.057,0.057,0.051,0.05,0.047,0.046,0.044,0.042]
|
COD
|
2232451
|
C22H22O3
|
data_[H88C88O12]
loop_
_atom_type_symbol
_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 [15.4205]
_cell_length_b [8.2370]
_cell_length_c [15.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C22O3]
_chemical_formula_sum '[H88 C88 O12]'
_cell_volume [1820.4857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0381 0.0166 0.1257 1.0
H H1 4 0.0389 0.1665 0.6429 1.0
H H2 4 0.0511 0.6362 0.8308 1.0
H H3 4 0.0609 0.6438 0.9379 1.0
H H4 4 0.1136 0.5786 0.3857 1.0
H H5 4 0.1293 0.5576 0.1328 1.0
H H6 4 0.1435 0.0376 0.8180 1.0
H H7 4 0.1812 0.2009 0.5431 1.0
H H8 4 0.1834 0.5528 0.5902 1.0
H H9 4 0.1914 0.0578 0.9287 1.0
H H10 4 0.2263 0.5997 0.6985 1.0
H H11 4 0.2273 0.7291 0.6212 1.0
H H12 4 0.2481 0.2481 0.2130 1.0
H H13 4 0.3667 0.2145 0.8550 1.0
H H14 4 0.3696 0.0496 0.0256 1.0
H H15 4 0.3756 0.0067 0.1290 1.0
H H16 4 0.3793 0.7396 0.8328 1.0
H H17 4 0.3878 0.7011 0.4346 1.0
H H18 4 0.4304 0.1606 0.1115 1.0
H H19 4 0.4328 0.6328 0.0633 1.0
H H20 4 0.4468 0.6460 0.9232 1.0
H H21 4 0.4964 0.0793 0.2643 1.0
C C22 4 0.0048 0.0706 0.3744 1.0
C C23 4 0.0209 0.6097 0.8751 1.0
C C24 4 0.0274 0.5968 0.6265 1.0
C C25 4 0.0587 0.1512 0.8760 1.0
C C26 4 0.0740 0.1811 0.3764 1.0
C C27 4 0.0811 0.6316 0.1300 1.0
C C28 4 0.0982 0.7033 0.6302 1.0
C C29 4 0.1333 0.0315 0.8772 1.0
C C30 4 0.1656 0.1189 0.3755 1.0
C C31 4 0.1920 0.6408 0.6355 1.0
C C32 4 0.2334 0.1361 0.5471 1.0
C C33 4 0.2377 0.0708 0.4664 1.0
C C34 4 0.2997 0.1854 0.7168 1.0
C C35 4 0.3030 0.1110 0.6352 1.0
C C36 4 0.3149 0.5328 0.9740 1.0
C C37 4 0.3695 0.1631 0.8008 1.0
C C38 4 0.3800 0.0107 0.6418 1.0
C C39 4 0.3828 0.5622 0.0593 1.0
C C40 4 0.3876 0.7040 0.8961 1.0
C C41 4 0.4101 0.0495 0.0916 1.0
C C42 4 0.4464 0.0632 0.8073 1.0
C C43 4 0.4518 0.5120 0.2301 1.0
O O44 4 0.1790 0.1152 0.3025 1.0
O O45 4 0.3135 0.5994 0.8927 1.0
O O46 4 0.4893 0.5503 0.6043 1.0
]
|
[0.275,0.404,0.265,0.38,0.211,0.332,0.137,0.367,0.301,0.301,0.431,0.404,0.297,0.568,0.367,0.113,0.277,0.875,0.467,0.174,1.0,0.328,0.313,0.292,0.249,0.239,0.203,0.19,0.181,0.175,0.166,0.154,0.139,0.107,0.103,0.102,0.101,0.099,0.098,0.097]
|
COD
|
2239880
|
C28H21Cl2N3O
|
data_[H84C112N12Cl8O4]
loop_
_atom_type_symbol
_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 [11.4621]
_cell_length_b [16.9351]
_cell_length_c [15.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C28N3Cl2O]
_chemical_formula_sum '[H84 C112 N12 Cl8 O4]'
_cell_volume [2361.5719]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0129 0.0905 0.1673 1.0
H H1 4 0.0553 0.6310 0.7815 1.0
H H2 4 0.0759 0.0967 0.3470 1.0
H H3 4 0.1113 0.5836 0.5604 1.0
H H4 4 0.1566 0.7458 0.3079 1.0
H H5 4 0.1682 0.1414 0.5154 1.0
H H6 4 0.1857 0.6392 0.1692 1.0
H H7 4 0.1956 0.1696 0.0268 1.0
H H8 4 0.2163 0.7064 0.5898 1.0
H H9 4 0.2193 0.1848 0.9399 1.0
H H10 4 0.2858 0.0294 0.1835 1.0
H H11 4 0.3144 0.6590 0.2933 1.0
H H12 4 0.3355 0.6774 0.2057 1.0
H H13 4 0.3366 0.5025 0.2925 1.0
H H14 4 0.3579 0.1834 0.0656 1.0
H H15 4 0.3679 0.5922 0.0113 1.0
H H16 4 0.3682 0.2313 0.3282 1.0
H H17 4 0.4153 0.6352 0.8818 1.0
H H18 4 0.4227 0.1603 0.6520 1.0
H H19 4 0.4242 0.6926 0.5458 1.0
H H20 4 0.4591 0.5510 0.1810 1.0
C C21 4 0.0101 0.0182 0.8584 1.0
C C22 4 0.0702 0.5945 0.6668 1.0
C C23 4 0.0865 0.6461 0.7416 1.0
C C24 4 0.1201 0.6177 0.6107 1.0
C C25 4 0.1486 0.7198 0.7581 1.0
C C26 4 0.1668 0.0151 0.9341 1.0
C C27 4 0.1789 0.1039 0.4008 1.0
C C28 4 0.1835 0.6916 0.6288 1.0
C C29 4 0.1990 0.7435 0.7022 1.0
C C30 4 0.2198 0.0982 0.7258 1.0
C C31 4 0.2245 0.0585 0.2735 1.0
C C32 4 0.2280 0.1799 0.7359 1.0
C C33 4 0.2340 0.1306 0.5011 1.0
C C34 4 0.2480 0.5583 0.4631 1.0
C C35 4 0.2612 0.1607 0.0094 1.0
C C36 4 0.2645 0.6757 0.2191 1.0
C C37 4 0.2761 0.0869 0.3767 1.0
C C38 4 0.2780 0.0740 0.0027 1.0
C C39 4 0.3219 0.0465 0.2527 1.0
C C40 4 0.3434 0.0522 0.7997 1.0
C C41 4 0.3617 0.2141 0.8211 1.0
C C42 4 0.3866 0.1422 0.5832 1.0
C C43 4 0.4322 0.0998 0.4592 1.0
C C44 4 0.4708 0.5847 0.0654 1.0
C C45 4 0.4754 0.0596 0.3341 1.0
C C46 4 0.4781 0.0871 0.8848 1.0
C C47 4 0.4824 0.1272 0.5626 1.0
C C48 4 0.4866 0.1687 0.8963 1.0
N N49 4 0.0659 0.0481 0.1896 1.0
N N50 4 0.3956 0.5381 0.5447 1.0
N N51 4 0.4123 0.0436 0.0679 1.0
Cl Cl52 4 0.0549 0.0519 0.6201 1.0
Cl Cl53 4 0.0756 0.2394 0.6419 1.0
O O54 4 0.1989 0.6258 0.4261 1.0
]
|
[0.209,0.435,0.307,0.259,0.195,0.209,0.395,0.289,0.209,0.173,0.195,0.369,0.283,0.267,0.254,0.496,0.207,0.565,0.476,0.494,1.0,0.289,0.228,0.164,0.153,0.153,0.148,0.138,0.128,0.123,0.105,0.099,0.098,0.095,0.094,0.092,0.08,0.073,0.068,0.066]
|
COD
|
2011141
|
C12H13N5O4
|
data_[H52C48N20O16]
loop_
_atom_type_symbol
_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 [11.1270]
_cell_length_b [9.1950]
_cell_length_c [13.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12N5O4]
_chemical_formula_sum '[H52 C48 N20 O16]'
_cell_volume [1313.8778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0490 0.7320 0.5180 1.0
H H1 4 0.0620 0.0570 0.8910 1.0
H H2 4 0.0930 0.5580 0.3130 1.0
H H3 4 0.1360 0.6670 0.6891 1.0
H H4 4 0.1480 0.0910 0.8140 1.0
H H5 4 0.2560 0.0880 0.5330 1.0
H H6 4 0.2980 0.1200 0.2070 1.0
H H7 4 0.3400 0.0380 0.7090 1.0
H H8 4 0.3560 0.5200 0.7580 1.0
H H9 4 0.4260 0.6120 0.9470 1.0
H H10 4 0.4380 0.1010 0.2230 1.0
H H11 4 0.4610 0.1830 0.4640 1.0
H H12 4 0.4900 0.2180 0.5920 1.0
C C13 4 0.1117 0.7097 0.0558 1.0
C C14 4 0.1216 0.0219 0.8542 1.0
C C15 4 0.1508 0.5877 0.0116 1.0
C C16 4 0.1611 0.7414 0.1585 1.0
C C17 4 0.2346 0.0062 0.5680 1.0
C C18 4 0.2468 0.6488 0.2171 1.0
C C19 4 0.2480 0.0428 0.0261 1.0
C C20 4 0.2826 0.5246 0.1702 1.0
C C21 4 0.3094 0.6280 0.4036 1.0
C C22 4 0.3638 0.0607 0.2049 1.0
C C23 4 0.4225 0.6142 0.5835 1.0
C C24 4 0.4765 0.7012 0.9680 1.0
N N25 4 0.1031 0.5582 0.9013 1.0
N N26 4 0.2339 0.5199 0.4287 1.0
N N27 4 0.3049 0.6909 0.3170 1.0
N N28 4 0.3468 0.5022 0.5997 1.0
N N29 4 0.3991 0.6763 0.4865 1.0
O O30 4 0.0282 0.6423 0.8536 1.0
O O31 4 0.1423 0.0474 0.3619 1.0
O O32 4 0.1772 0.1333 0.0461 1.0
O O33 4 0.4941 0.1554 0.8484 1.0
]
|
[0.379,0.359,0.349,0.14,0.692,0.281,0.52,0.168,0.214,0.18,0.389,0.482,0.679,0.512,0.621,0.597,0.264,0.474,0.507,0.378,1.0,0.473,0.426,0.39,0.358,0.35,0.347,0.341,0.287,0.265,0.229,0.224,0.222,0.164,0.161,0.156,0.153,0.148,0.148,0.146]
|
COD
|
2209210
|
C31H27NO2
|
data_[H108C124N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7830]
_cell_length_b [9.4408]
_cell_length_c [20.6839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27C31NO2]
_chemical_formula_sum '[H108 C124 N4 O8]'
_cell_volume [2264.7463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.5150 0.7148 1.0
H H1 4 0.0195 0.1750 0.0425 1.0
H H2 4 0.0207 0.1166 0.4376 1.0
H H3 4 0.0348 0.7369 0.9229 1.0
H H4 4 0.0722 0.6457 0.6527 1.0
H H5 4 0.0772 0.5778 0.5841 1.0
H H6 4 0.0801 0.0480 0.3615 1.0
H H7 4 0.0864 0.1207 0.2366 1.0
H H8 4 0.0999 0.2268 0.1364 1.0
H H9 4 0.1301 0.0985 0.9406 1.0
H H10 4 0.1338 0.0967 0.7618 1.0
H H11 4 0.1354 0.0693 0.5779 1.0
H H12 4 0.1381 0.5049 0.5051 1.0
H H13 4 0.1642 0.5242 0.6775 1.0
H H14 4 0.2142 0.5477 0.8492 1.0
H H15 4 0.2274 0.5378 0.2258 1.0
H H16 4 0.2406 0.2256 0.8857 1.0
H H17 4 0.2839 0.7352 0.3559 1.0
H H18 4 0.3157 0.5365 0.1435 1.0
H H19 4 0.3275 0.1981 0.0752 1.0
H H20 4 0.3459 0.5330 0.9288 1.0
H H21 4 0.3635 0.2198 0.6960 1.0
H H22 4 0.3786 0.5970 0.0684 1.0
H H23 4 0.3815 0.7031 0.6613 1.0
H H24 4 0.4116 0.1241 0.2994 1.0
H H25 4 0.4234 0.6185 0.7836 1.0
H H26 4 0.4303 0.5387 0.3084 1.0
C C27 4 0.0012 0.5540 0.3838 1.0
C C28 4 0.0101 0.0779 0.1939 1.0
C C29 4 0.0230 0.1921 0.0908 1.0
C C30 4 0.0813 0.6712 0.3187 1.0
C C31 4 0.0858 0.5585 0.6342 1.0
C C32 4 0.0929 0.0707 0.4642 1.0
C C33 4 0.1242 0.5017 0.4517 1.0
C C34 4 0.1288 0.0306 0.4192 1.0
C C35 4 0.1611 0.0444 0.5472 1.0
C C36 4 0.1971 0.6680 0.3982 1.0
C C37 4 0.2156 0.0954 0.7967 1.0
C C38 4 0.2173 0.5851 0.4597 1.0
C C39 4 0.2348 0.5347 0.9565 1.0
C C40 4 0.2677 0.5187 0.0859 1.0
C C41 4 0.2716 0.0168 0.7750 1.0
C C42 4 0.2722 0.5806 0.9066 1.0
C C43 4 0.2786 0.1730 0.8697 1.0
C C44 4 0.2887 0.7438 0.9053 1.0
C C45 4 0.3044 0.5560 0.0410 1.0
C C46 4 0.3456 0.1334 0.1169 1.0
C C47 4 0.3502 0.5104 0.6072 1.0
C C48 4 0.3679 0.1816 0.1890 1.0
C C49 4 0.3785 0.6043 0.6686 1.0
C C50 4 0.3925 0.0157 0.8239 1.0
C C51 4 0.3963 0.0892 0.2504 1.0
C C52 4 0.3965 0.1719 0.9179 1.0
C C53 4 0.4027 0.5544 0.7410 1.0
C C54 4 0.4031 0.7058 0.4790 1.0
C C55 4 0.4199 0.6221 0.5387 1.0
C C56 4 0.4546 0.0955 0.8950 1.0
C C57 4 0.4849 0.2402 0.9997 1.0
N N58 4 0.3295 0.5661 0.5339 1.0
O O59 4 0.0610 0.7446 0.2618 1.0
O O60 4 0.4660 0.1908 0.5403 1.0
]
|
[0.284,0.186,0.569,0.201,0.348,0.134,0.218,0.326,0.443,0.291,0.366,0.371,0.291,0.284,0.429,0.217,0.552,0.442,0.26,0.321,1.0,0.521,0.491,0.488,0.482,0.403,0.361,0.319,0.291,0.284,0.266,0.233,0.23,0.217,0.208,0.202,0.202,0.201,0.2,0.197]
|
COD
|
2215972
|
C22H24Cl2Cu2F2N4O12
|
data_[Cu2H24C22N4Cl2O12F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8124]
_cell_length_b [8.4132]
_cell_length_c [10.8144]
_cell_angle_alpha [103.1270]
_cell_angle_beta [96.2720]
_cell_angle_gamma [97.5690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH12C11N2ClO6F]
_chemical_formula_sum '[Cu2 H24 C22 N4 Cl2 O12 F2]'
_cell_volume [679.0287]
_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 0.0149 0.9067 0.3723 1.0
H H1 2 0.0062 0.7136 0.6790 1.0
H H2 2 0.0391 0.1924 0.1891 1.0
H H3 2 0.0661 0.4279 0.9054 1.0
H H4 2 0.0694 0.5502 0.2056 1.0
H H5 2 0.0860 0.8177 0.0869 1.0
H H6 2 0.1355 0.7351 0.8053 1.0
H H7 2 0.1780 0.9930 0.8150 1.0
H H8 2 0.2396 0.7240 0.1197 1.0
H H9 2 0.3024 0.4645 0.7821 1.0
H H10 2 0.3579 0.8117 0.6300 1.0
H H11 2 0.4248 0.9735 0.2412 1.0
H H12 2 0.4281 0.5201 0.2997 1.0
C C13 2 0.0077 0.6295 0.1745 1.0
C C14 2 0.0536 0.7862 0.7611 1.0
C C15 2 0.1400 0.7689 0.1512 1.0
C C16 2 0.2534 0.3680 0.7206 1.0
C C17 2 0.2955 0.1735 0.5123 1.0
C C18 2 0.3459 0.9911 0.2995 1.0
C C19 2 0.3570 0.3063 0.6204 1.0
C C20 2 0.3728 0.6586 0.4626 1.0
C C21 2 0.4006 0.1256 0.4157 1.0
C C22 2 0.4304 0.7847 0.5683 1.0
C C23 2 0.4725 0.6090 0.3693 1.0
N N24 2 0.1008 0.2997 0.7300 1.0
N N25 2 0.1980 0.8963 0.2721 1.0
Cl Cl26 2 0.3772 0.2352 0.0350 1.0
O O27 2 0.1343 0.0926 0.4999 1.0
O O28 2 0.1394 0.9372 0.7437 1.0
O O29 2 0.2525 0.0916 0.0236 1.0
O O30 2 0.2965 0.3775 0.0673 1.0
O O31 2 0.4365 0.2247 0.9146 1.0
O O32 2 0.4826 0.7572 0.8687 1.0
F F33 2 0.2068 0.5749 0.4510 1.0
]
|
[0.294,0.432,0.19,0.162,0.303,0.281,0.468,0.472,0.788,0.244,0.459,0.471,0.339,0.532,0.134,0.121,0.286,0.606,0.353,0.582,1.0,0.264,0.211,0.174,0.165,0.158,0.151,0.144,0.143,0.139,0.138,0.134,0.134,0.126,0.122,0.119,0.117,0.109,0.108,0.107]
|
COD
|
2011929
|
C17H25NO10S
|
data_[H50C34S2N2O20]
loop_
_atom_type_symbol
_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 [7.7492]
_cell_length_b [10.4470]
_cell_length_c [14.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H25C17SNO10]
_chemical_formula_sum '[H50 C34 S2 N2 O20]'
_cell_volume [1143.9009]
_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 0.0149 0.4865 0.9723 1.0
H H1 2 0.0892 0.5714 0.0606 1.0
H H2 2 0.1001 0.8659 0.3084 1.0
H H3 2 0.1012 0.8372 0.5083 1.0
H H4 2 0.1075 0.8174 0.2056 1.0
H H5 2 0.1140 0.0639 0.9770 1.0
H H6 2 0.1282 0.7372 0.8070 1.0
H H7 2 0.1584 0.4196 0.8517 1.0
H H8 2 0.1655 0.4687 0.7496 1.0
H H9 2 0.1763 0.6985 0.6336 1.0
H H10 2 0.1832 0.3221 0.7725 1.0
H H11 2 0.2194 0.2507 0.5206 1.0
H H12 2 0.2381 0.9526 0.7102 1.0
H H13 2 0.2846 0.7794 0.4998 1.0
H H14 2 0.2890 0.1950 0.1930 1.0
H H15 2 0.2998 0.4483 0.4106 1.0
H H16 2 0.2999 0.5967 0.3945 1.0
H H17 2 0.3290 0.2009 0.4468 1.0
H H18 2 0.3302 0.5035 0.3136 1.0
H H19 2 0.3712 0.6041 0.7513 1.0
H H20 2 0.3952 0.1628 0.8651 1.0
H H21 2 0.3959 0.1769 0.5552 1.0
H H22 2 0.4005 0.6809 0.1175 1.0
H H23 2 0.4778 0.8394 0.8488 1.0
H H24 2 0.4821 0.5678 0.0686 1.0
C C25 2 0.0058 0.0167 0.9677 1.0
C C26 2 0.0176 0.9053 0.9042 1.0
C C27 2 0.0670 0.8859 0.2416 1.0
C C28 2 0.0754 0.5119 0.3279 1.0
C C29 2 0.1273 0.4004 0.7855 1.0
C C30 2 0.1765 0.8705 0.7081 1.0
C C31 2 0.1950 0.0590 0.4987 1.0
C C32 2 0.2075 0.8103 0.8068 1.0
C C33 2 0.2244 0.8342 0.5378 1.0
C C34 2 0.2428 0.7787 0.6370 1.0
C C35 2 0.2685 0.5154 0.3649 1.0
C C36 2 0.2937 0.1830 0.5060 1.0
C C37 2 0.3181 0.0210 0.2481 1.0
C C38 2 0.3987 0.7655 0.8376 1.0
C C39 2 0.4486 0.6790 0.7602 1.0
C C40 2 0.4927 0.2404 0.9951 1.0
C C41 2 0.4978 0.6552 0.0893 1.0
S S42 2 0.4511 0.9140 0.3109 1.0
N N43 2 0.3709 0.1375 0.2169 1.0
O O44 2 0.0114 0.3894 0.3262 1.0
O O45 2 0.0183 0.1020 0.6976 1.0
O O46 2 0.0417 0.0440 0.4639 1.0
O O47 2 0.0952 0.3271 0.1219 1.0
O O48 2 0.1454 0.0099 0.2205 1.0
O O49 2 0.1738 0.9040 0.8753 1.0
O O50 2 0.2991 0.9635 0.5413 1.0
O O51 2 0.4085 0.6917 0.9241 1.0
O O52 2 0.4145 0.3385 0.9930 1.0
O O53 2 0.4248 0.7520 0.6731 1.0
]
|
[0.301,0.301,0.302,0.23,0.23,0.229,0.229,0.184,0.232,0.184,0.232,0.16,0.16,0.117,0.247,0.117,0.247,0.244,0.244,0.225,1.0,0.978,0.797,0.622,0.607,0.546,0.534,0.488,0.477,0.477,0.47,0.47,0.418,0.395,0.391,0.388,0.351,0.332,0.328,0.309]
|
COD
|
2104957
|
C28H16O2
|
data_[H32C56O4]
loop_
_atom_type_symbol
_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 [9.7854]
_cell_length_b [7.2988]
_cell_length_c [12.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C14O]
_chemical_formula_sum '[H32 C56 O4]'
_cell_volume [758.7546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0179 0.1698 0.5868 1.0
H H1 4 0.0497 0.1461 0.4103 1.0
H H2 4 0.0915 0.6790 0.3078 1.0
H H3 4 0.1141 0.6077 0.6244 1.0
H H4 4 0.2293 0.6104 0.4973 1.0
H H5 4 0.2622 0.5525 0.8396 1.0
H H6 4 0.3011 0.2418 0.0224 1.0
H H7 4 0.4730 0.5085 0.0733 1.0
C C8 4 0.0108 0.2287 0.2378 1.0
C C9 4 0.0746 0.1805 0.6759 1.0
C C10 4 0.0951 0.2084 0.3674 1.0
C C11 4 0.2230 0.5845 0.6604 1.0
C C12 4 0.2230 0.1035 0.7435 1.0
C C13 4 0.2431 0.2221 0.9342 1.0
C C14 4 0.2911 0.5848 0.5845 1.0
C C15 4 0.2912 0.0106 0.6749 1.0
C C16 4 0.3096 0.1232 0.8747 1.0
C C17 4 0.3103 0.5514 0.7880 1.0
C C18 4 0.4493 0.5482 0.6342 1.0
C C19 4 0.4627 0.0187 0.7361 1.0
C C20 4 0.4664 0.5170 0.8393 1.0
C C21 4 0.4692 0.0384 0.9421 1.0
O O22 4 0.2103 0.5482 0.0683 1.0
]
|
[0.523,0.771,0.844,0.613,0.72,0.518,0.333,0.845,0.718,0.425,0.492,0.605,0.492,0.816,0.845,0.664,0.624,0.596,0.654,0.92,1.0,0.787,0.673,0.648,0.6,0.561,0.56,0.528,0.517,0.502,0.481,0.472,0.466,0.454,0.429,0.4,0.399,0.396,0.369,0.366]
|
COD
|
2225557
|
C14H9Cl3N2O
|
data_[H36C56N8Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4737]
_cell_length_b [25.8770]
_cell_length_c [8.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C14N2Cl3O]
_chemical_formula_sum '[H36 C56 N8 Cl12 O4]'
_cell_volume [1422.2966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0760 0.7358 0.2090 1.0
H H1 4 0.1777 0.6593 0.3102 1.0
H H2 4 0.1944 0.0669 0.0191 1.0
H H3 4 0.2663 0.2441 0.9789 1.0
H H4 4 0.3105 0.1339 0.5039 1.0
H H5 4 0.4230 0.1121 0.2606 1.0
H H6 4 0.4554 0.5129 0.6648 1.0
H H7 4 0.4571 0.1997 0.2454 1.0
H H8 4 0.4874 0.6887 0.7707 1.0
C C9 4 0.0076 0.7095 0.8394 1.0
C C10 4 0.0930 0.1281 0.8480 1.0
C C11 4 0.1100 0.1809 0.8342 1.0
C C12 4 0.2088 0.1023 0.0095 1.0
C C13 4 0.2298 0.6702 0.4305 1.0
C C14 4 0.2510 0.2086 0.9860 1.0
C C15 4 0.3438 0.1295 0.1536 1.0
C C16 4 0.3470 0.5820 0.5493 1.0
C C17 4 0.3509 0.6351 0.5759 1.0
C C18 4 0.3653 0.1820 0.1446 1.0
C C19 4 0.3988 0.1208 0.6164 1.0
C C20 4 0.4105 0.0685 0.6478 1.0
C C21 4 0.4627 0.5484 0.6852 1.0
C C22 4 0.4815 0.6533 0.7478 1.0
N N23 4 0.0880 0.7464 0.3170 1.0
N N24 4 0.1947 0.7159 0.4668 1.0
Cl Cl25 4 0.0721 0.5921 0.8303 1.0
Cl Cl26 4 0.1929 0.5558 0.3399 1.0
Cl Cl27 4 0.2640 0.0263 0.4784 1.0
O O28 4 0.0219 0.6943 0.9865 1.0
]
|
[0.305,0.302,0.386,0.798,0.629,0.502,0.555,0.409,0.8,0.154,0.665,0.271,0.497,0.63,0.401,0.804,0.376,0.229,0.713,0.392,1.0,0.263,0.192,0.135,0.109,0.099,0.094,0.08,0.079,0.076,0.067,0.06,0.052,0.051,0.048,0.046,0.044,0.042,0.042,0.042]
|
COD
|
2200775
|
C12H21Cl2N3O4
|
data_[H42C24N6Cl4O8]
loop_
_atom_type_symbol
_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 [7.3240]
_cell_length_b [7.3420]
_cell_length_c [15.5590]
_cell_angle_alpha [77.9500]
_cell_angle_beta [86.4300]
_cell_angle_gamma [78.0900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C12N3(ClO2)2]
_chemical_formula_sum '[H42 C24 N6 Cl4 O8]'
_cell_volume [800.4415]
_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 0.0464 0.9941 0.7350 1.0
H H1 2 0.0609 0.2364 0.6169 1.0
H H2 2 0.0654 0.6469 0.9286 1.0
H H3 2 0.0810 0.6484 0.1434 1.0
H H4 2 0.0925 0.3350 0.4687 1.0
H H5 2 0.1000 0.8439 0.0741 1.0
H H6 2 0.1611 0.7884 0.7357 1.0
H H7 2 0.1783 0.9445 0.8878 1.0
H H8 2 0.1849 0.3265 0.9513 1.0
H H9 2 0.2031 0.2326 0.3395 1.0
H H10 2 0.2646 0.7191 0.2765 1.0
H H11 2 0.2732 0.5904 0.6545 1.0
H H12 2 0.2996 0.8842 0.2343 1.0
H H13 2 0.3118 0.0978 0.7581 1.0
H H14 2 0.3784 0.7966 0.3911 1.0
H H15 2 0.3936 0.9291 0.8965 1.0
H H16 2 0.3956 0.4109 0.1262 1.0
H H17 2 0.4279 0.5741 0.5807 1.0
H H18 2 0.4375 0.9026 0.7482 1.0
H H19 2 0.4630 0.6510 0.6637 1.0
H H20 2 0.4705 0.7515 0.0850 1.0
C C21 2 0.1240 0.1511 0.5834 1.0
C C22 2 0.1423 0.2102 0.4951 1.0
C C23 2 0.1657 0.9223 0.7191 1.0
C C24 2 0.1947 0.5868 0.9116 1.0
C C25 2 0.2351 0.0844 0.4449 1.0
C C26 2 0.2911 0.8444 0.5772 1.0
C C27 2 0.3005 0.8897 0.8667 1.0
C C28 2 0.3096 0.8997 0.4874 1.0
C C29 2 0.3171 0.9619 0.7693 1.0
C C30 2 0.3708 0.6475 0.6231 1.0
C C31 2 0.4545 0.3836 0.9082 1.0
C C32 2 0.4912 0.5563 0.8848 1.0
N N33 2 0.1950 0.9724 0.6231 1.0
N N34 2 0.2690 0.4043 0.9244 1.0
N N35 2 0.3266 0.6828 0.8874 1.0
Cl Cl36 2 0.0641 0.5090 0.2814 1.0
Cl Cl37 2 0.2297 0.0729 0.1046 1.0
O O38 2 0.0574 0.7271 0.0841 1.0
O O39 2 0.2586 0.1241 0.3589 1.0
O O40 2 0.3514 0.7758 0.2802 1.0
O O41 2 0.4025 0.7712 0.4433 1.0
]
|
[0.284,0.284,0.326,0.238,0.374,0.445,0.308,0.393,0.328,0.273,0.276,0.359,0.142,0.303,0.351,0.326,0.285,0.504,0.238,0.413,1.0,0.664,0.458,0.453,0.446,0.343,0.335,0.314,0.265,0.248,0.231,0.215,0.192,0.191,0.187,0.179,0.174,0.167,0.164,0.161]
|
COD
|
2241987
|
C13H12ClN5
|
data_[H48C52N20Cl4]
loop_
_atom_type_symbol
_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 [7.0640]
_cell_length_b [25.2362]
_cell_length_c [8.1096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13N5Cl]
_chemical_formula_sum '[H48 C52 N20 Cl4]'
_cell_volume [1252.9728]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.5542 0.9051 1.0
H H1 4 0.0148 0.0613 0.1738 1.0
H H2 4 0.0619 0.2031 0.8215 1.0
H H3 4 0.0944 0.5931 0.0847 1.0
H H4 4 0.1824 0.1962 0.4637 1.0
H H5 4 0.1927 0.5347 0.1081 1.0
H H6 4 0.2043 0.6366 0.3871 1.0
H H7 4 0.2778 0.2050 0.3235 1.0
H H8 4 0.2800 0.1281 0.8792 1.0
H H9 4 0.3720 0.0447 0.9940 1.0
H H10 4 0.3911 0.6544 0.1214 1.0
H H11 4 0.4081 0.2272 0.5366 1.0
C C12 4 0.0254 0.0900 0.1029 1.0
C C13 4 0.0538 0.1745 0.8937 1.0
C C14 4 0.0872 0.6767 0.5340 1.0
C C15 4 0.1039 0.6348 0.4327 1.0
C C16 4 0.1324 0.5652 0.0224 1.0
C C17 4 0.1711 0.0874 0.0338 1.0
C C18 4 0.1826 0.1299 0.9280 1.0
C C19 4 0.2975 0.5856 0.9758 1.0
C C20 4 0.3161 0.1983 0.4556 1.0
C C21 4 0.3443 0.0008 0.1730 1.0
C C22 4 0.4123 0.6320 0.0378 1.0
C C23 4 0.4380 0.1470 0.5212 1.0
C C24 4 0.4857 0.5724 0.8014 1.0
N N25 4 0.2492 0.5083 0.7775 1.0
N N26 4 0.3086 0.0444 0.0625 1.0
N N27 4 0.3415 0.5561 0.8589 1.0
N N28 4 0.4015 0.1177 0.6390 1.0
N N29 4 0.4893 0.5365 0.6823 1.0
Cl Cl30 4 0.2405 0.7338 0.5664 1.0
]
|
[0.539,0.399,0.078,0.244,0.434,0.305,0.156,0.846,0.691,0.541,0.292,0.273,0.494,0.687,0.385,0.465,0.584,0.675,0.775,0.281,1.0,0.817,0.584,0.456,0.387,0.237,0.235,0.235,0.232,0.224,0.195,0.193,0.184,0.164,0.148,0.144,0.125,0.114,0.111,0.11]
|
COD
|
2228395
|
C56H32N8O12Pb2
|
data_[H32Pb2C56N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
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 [9.2776]
_cell_length_b [11.4409]
_cell_length_c [12.2764]
_cell_angle_alpha [73.8200]
_cell_angle_beta [72.7540]
_cell_angle_gamma [68.6800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16PbC28(N2O3)2]
_chemical_formula_sum '[H32 Pb2 C56 N8 O12]'
_cell_volume [1137.7346]
_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 0.0129 0.1848 0.4357 1.0
H H1 2 0.0473 0.1940 0.9048 1.0
H H2 2 0.0590 0.3941 0.1462 1.0
H H3 2 0.0784 0.2638 0.6764 1.0
H H4 2 0.0948 0.6194 0.6255 1.0
H H5 2 0.1702 0.4651 0.9548 1.0
H H6 2 0.1921 0.7942 0.4036 1.0
H H7 2 0.1926 0.2031 0.2483 1.0
H H8 2 0.1976 0.6545 0.0862 1.0
H H9 2 0.2552 0.0361 0.4509 1.0
H H10 2 0.2815 0.5439 0.3245 1.0
H H11 2 0.3037 0.0068 0.9261 1.0
H H12 2 0.3792 0.6472 0.9108 1.0
H H13 2 0.4166 0.3462 0.8670 1.0
H H14 2 0.4369 0.0815 0.1614 1.0
H H15 2 0.4901 0.3226 0.6472 1.0
Pb Pb16 2 0.4628 0.8116 0.6285 1.0
C C17 2 0.0091 0.1086 0.0756 1.0
C C18 2 0.0273 0.1323 0.5071 1.0
C C19 2 0.0273 0.8030 0.0252 1.0
C C20 2 0.0600 0.4498 0.6502 1.0
C C21 2 0.0700 0.9363 0.2914 1.0
C C22 2 0.0800 0.9704 0.7116 1.0
C C23 2 0.0944 0.8553 0.3980 1.0
C C24 2 0.1083 0.8820 0.8205 1.0
C C25 2 0.1124 0.4928 0.3519 1.0
C C26 2 0.1360 0.3197 0.6642 1.0
C C27 2 0.1453 0.5317 0.6363 1.0
C C28 2 0.1546 0.0094 0.0827 1.0
C C29 2 0.1577 0.3458 0.1105 1.0
C C30 2 0.1718 0.7132 0.0199 1.0
C C31 2 0.1728 0.0415 0.5165 1.0
C C32 2 0.1849 0.9283 0.1856 1.0
C C33 2 0.2245 0.3883 0.9962 1.0
C C34 2 0.2378 0.2314 0.1714 1.0
C C35 2 0.2811 0.7100 0.9137 1.0
C C36 2 0.2977 0.2718 0.6601 1.0
C C37 2 0.3059 0.4849 0.6381 1.0
C C38 2 0.3715 0.3171 0.9436 1.0
C C39 2 0.3789 0.1300 0.6694 1.0
C C40 2 0.3821 0.3546 0.6483 1.0
C C41 2 0.3839 0.1588 0.1198 1.0
C C42 2 0.3893 0.5775 0.6332 1.0
C C43 2 0.3926 0.8705 0.0540 1.0
C C44 2 0.4518 0.2019 0.0049 1.0
N N45 2 0.1990 0.9622 0.6153 1.0
N N46 2 0.2518 0.7926 0.8167 1.0
N N47 2 0.2883 0.9727 0.9988 1.0
N N48 2 0.3343 0.8416 0.1674 1.0
O O49 2 0.1757 0.3803 0.3759 1.0
O O50 2 0.1880 0.5796 0.3220 1.0
O O51 2 0.3312 0.0561 0.7562 1.0
O O52 2 0.3317 0.6937 0.5876 1.0
O O53 2 0.4905 0.0925 0.5863 1.0
O O54 2 0.4926 0.4611 0.3220 1.0
]
|
[0.297,0.363,0.257,0.345,0.424,0.245,0.441,0.417,0.477,0.345,0.433,0.487,0.28,0.385,0.387,0.335,0.301,0.508,0.236,0.431,1.0,0.742,0.561,0.47,0.464,0.37,0.368,0.341,0.339,0.338,0.337,0.334,0.333,0.313,0.303,0.299,0.295,0.279,0.271,0.267]
|
COD
|
2209051
|
C18H13CuN3O4
|
data_[Cu4H52C72N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6403]
_cell_length_b [21.1030]
_cell_length_c [9.8015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH13C18N3O4]
_chemical_formula_sum '[Cu4 H52 C72 N12 O16]'
_cell_volume [1571.4792]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2557 0.1165 0.3892 1.0
H H1 4 0.0297 0.2311 0.0173 1.0
H H2 4 0.1441 0.0620 0.9478 1.0
H H3 4 0.1532 0.5207 0.2951 1.0
H H4 4 0.1701 0.5525 0.0788 1.0
H H5 4 0.1922 0.7058 0.0898 1.0
H H6 4 0.2095 0.1632 0.8792 1.0
H H7 4 0.2152 0.6209 0.9103 1.0
H H8 4 0.2571 0.1806 0.6558 1.0
H H9 4 0.2950 0.6369 0.6927 1.0
H H10 4 0.3293 0.6307 0.3050 1.0
H H11 4 0.3767 0.0485 0.1623 1.0
H H12 4 0.3862 0.5503 0.5688 1.0
H H13 4 0.4465 0.1916 0.0836 1.0
C C14 4 0.0183 0.1451 0.2116 1.0
C C15 4 0.0867 0.7243 0.4667 1.0
C C16 4 0.1278 0.6767 0.3778 1.0
C C17 4 0.1702 0.0695 0.8587 1.0
C C18 4 0.1734 0.0206 0.7677 1.0
C C19 4 0.2058 0.1296 0.8176 1.0
C C20 4 0.2075 0.0333 0.6320 1.0
C C21 4 0.2198 0.7383 0.0317 1.0
C C22 4 0.2359 0.1395 0.6836 1.0
C C23 4 0.2490 0.5869 0.8588 1.0
C C24 4 0.2513 0.5253 0.9125 1.0
C C25 4 0.2970 0.5963 0.7302 1.0
C C26 4 0.3020 0.6640 0.3611 1.0
C C27 4 0.3437 0.0140 0.2128 1.0
C C28 4 0.3490 0.5448 0.6554 1.0
C C29 4 0.3949 0.7492 0.0102 1.0
C C30 4 0.4366 0.7006 0.4273 1.0
C C31 4 0.4652 0.2023 0.4381 1.0
N N32 4 0.2063 0.5181 0.0442 1.0
N N33 4 0.2364 0.0921 0.5893 1.0
N N34 4 0.2932 0.0249 0.3389 1.0
O O35 4 0.0157 0.6201 0.1757 1.0
O O36 4 0.1738 0.1467 0.1808 1.0
O O37 4 0.3046 0.2160 0.4348 1.0
O O38 4 0.4875 0.6472 0.0934 1.0
]
|
[0.26,0.293,0.159,0.556,0.871,0.532,0.187,0.345,0.322,0.453,0.31,0.412,0.773,0.348,0.233,0.726,0.428,0.567,0.223,0.405,1.0,0.516,0.499,0.393,0.353,0.337,0.303,0.298,0.278,0.272,0.254,0.243,0.233,0.232,0.228,0.222,0.218,0.214,0.211,0.204]
|
COD
|
2216847
|
C42H52N4O11S2
|
data_[H208C168S8N16O44]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [23.3090]
_cell_length_b [7.2258]
_cell_length_c [25.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H52C42S2N4O11]
_chemical_formula_sum '[H208 C168 S8 N16 O44]'
_cell_volume [4261.6210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0180 0.0630 0.2670 1.0
H H1 8 0.0315 0.2657 0.5559 1.0
H H2 8 0.0370 0.1030 0.8465 1.0
H H3 8 0.0452 0.2066 0.1331 1.0
H H4 8 0.0528 0.4643 0.2346 1.0
H H5 8 0.0560 0.2641 0.4680 1.0
H H6 8 0.0567 0.3493 0.7662 1.0
H H7 8 0.0710 0.0730 0.3579 1.0
H H8 8 0.0905 0.0678 0.6561 1.0
H H9 8 0.0995 0.3885 0.7209 1.0
H H10 8 0.0996 0.4541 0.1064 1.0
H H11 8 0.0999 0.4320 0.3138 1.0
H H12 8 0.1002 0.2651 0.9992 1.0
H H13 8 0.1166 0.2296 0.2468 1.0
H H14 8 0.1341 0.0234 0.5235 1.0
H H15 8 0.1394 0.3051 0.8325 1.0
H H16 8 0.1435 0.4377 0.9362 1.0
H H17 8 0.1628 0.2276 0.2931 1.0
H H18 8 0.1667 0.2215 0.7482 1.0
H H19 8 0.1746 0.3366 0.2410 1.0
H H20 8 0.1802 0.4283 0.3741 1.0
H H21 8 0.1880 0.1007 0.6504 1.0
H H22 8 0.2147 0.1385 0.4844 1.0
H H23 8 0.2167 0.3664 0.7513 1.0
H H24 8 0.2179 0.1945 0.7891 1.0
H H25 8 0.2280 0.4275 0.3317 1.0
C C26 8 0.0152 0.4993 0.4471 1.0
C C27 8 0.0186 0.3601 0.5335 1.0
C C28 8 0.0331 0.4964 0.8898 1.0
C C29 8 0.0335 0.3595 0.4807 1.0
C C30 8 0.0784 0.4432 0.7489 1.0
C C31 8 0.0849 0.1959 0.1313 1.0
C C32 8 0.1122 0.0316 0.1446 1.0
C C33 8 0.1173 0.3427 0.1154 1.0
C C34 8 0.1324 0.2180 0.9831 1.0
C C35 8 0.1456 0.3009 0.2652 1.0
C C36 8 0.1525 0.0451 0.9980 1.0
C C37 8 0.1583 0.3222 0.9454 1.0
C C38 8 0.1615 0.3938 0.8121 1.0
C C39 8 0.1709 0.0117 0.1414 1.0
C C40 8 0.1768 0.3261 0.1126 1.0
C C41 8 0.1936 0.2840 0.7714 1.0
C C42 8 0.2002 0.0235 0.4744 1.0
C C43 8 0.2022 0.4938 0.8510 1.0
C C44 8 0.2049 0.1586 0.1247 1.0
C C45 8 0.2071 0.2553 0.9207 1.0
C C46 8 0.2271 0.0792 0.9353 1.0
S S47 8 0.2177 0.4810 0.5992 1.0
N N48 8 0.1193 0.4694 0.2879 1.0
N N49 8 0.2357 0.3602 0.8826 1.0
O O50 8 0.0170 0.3645 0.8617 1.0
O O51 8 0.0596 0.0151 0.8372 1.0
O O52 8 0.0646 0.3717 0.3747 1.0
O O53 8 0.1857 0.3513 0.5669 1.0
O O54 8 0.2414 0.4133 0.6492 1.0
O O55 4 0.0000 0.1506 0.2500 1.0
]
|
[0.374,0.477,0.313,0.643,0.596,0.749,0.326,0.791,0.611,0.186,0.951,0.169,0.246,0.94,0.676,0.212,0.287,0.191,0.303,0.802,1.0,0.867,0.773,0.618,0.599,0.55,0.442,0.393,0.368,0.345,0.318,0.3,0.293,0.287,0.272,0.269,0.266,0.238,0.226,0.219]
|
COD
|
2219227
|
C11H14ClF3N2O
|
data_[H112C88N16Cl8O8F23.94]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0745]
_cell_length_b [18.6119]
_cell_length_c [19.0631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H112C88N16Cl8O8F23.94]
_chemical_formula_sum '[H112 C88 N16 Cl8 O8 F23.94]'
_cell_volume [2509.6462]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0252 0.5785 0.3512 1.0
H H1 4 0.0277 0.5498 0.9195 1.0
H H2 4 0.0309 0.6000 0.8532 1.0
H H3 4 0.0540 0.6675 0.9539 1.0
H H4 4 0.0560 0.2231 0.1680 1.0
H H5 4 0.0920 0.6397 0.2499 1.0
H H6 4 0.0946 0.0932 0.4719 1.0
H H7 4 0.1310 0.2230 0.6315 1.0
H H8 4 0.1667 0.2261 0.0224 1.0
H H9 4 0.1891 0.6544 0.4286 1.0
H H10 4 0.2056 0.1452 0.8280 1.0
H H11 4 0.2129 0.2397 0.2825 1.0
H H12 4 0.2160 0.5524 0.3186 1.0
H H13 4 0.2249 0.0184 0.6558 1.0
H H14 4 0.2706 0.5764 0.4377 1.0
H H15 4 0.2883 0.0049 0.5362 1.0
H H16 4 0.2938 0.7401 0.5465 1.0
H H17 4 0.2955 0.6203 0.5803 1.0
H H18 4 0.3003 0.0979 0.6545 1.0
H H19 4 0.3313 0.6795 0.7824 1.0
H H20 4 0.3700 0.7230 0.9020 1.0
H H21 4 0.4073 0.6355 0.2523 1.0
H H22 4 0.4100 0.0988 0.4780 1.0
H H23 4 0.4400 0.6723 0.9430 1.0
H H24 4 0.4570 0.2150 0.1772 1.0
H H25 4 0.4723 0.1047 0.1322 1.0
H H26 4 0.4751 0.0300 0.5749 1.0
H H27 4 0.4817 0.1613 0.0712 1.0
C C28 4 0.0401 0.0875 0.6055 1.0
C C29 4 0.1527 0.5930 0.3397 1.0
C C30 4 0.1603 0.1324 0.4965 1.0
C C31 4 0.1752 0.2335 0.9744 1.0
C C32 4 0.1758 0.1965 0.4482 1.0
C C33 4 0.1874 0.1748 0.9297 1.0
C C34 4 0.1886 0.0998 0.9579 1.0
C C35 4 0.1928 0.1884 0.3760 1.0
C C36 4 0.1998 0.1847 0.8578 1.0
C C37 4 0.2034 0.2468 0.3306 1.0
C C38 4 0.2355 0.0612 0.6270 1.0
C C39 4 0.2589 0.6166 0.4055 1.0
C C40 4 0.3002 0.7277 0.5938 1.0
C C41 4 0.3015 0.6564 0.6140 1.0
C C42 4 0.3077 0.5621 0.7071 1.0
C C43 4 0.3085 0.7198 0.1452 1.0
C C44 4 0.3117 0.6390 0.6847 1.0
C C45 4 0.3237 0.6922 0.7353 1.0
C C46 4 0.3244 0.7353 0.2165 1.0
C C47 4 0.3385 0.6766 0.2714 1.0
C C48 4 0.3474 0.0442 0.5618 1.0
C C49 4 0.4535 0.6436 0.3870 1.0
N N50 4 0.0590 0.1507 0.5601 1.0
N N51 4 0.1466 0.6539 0.2902 1.0
N N52 4 0.3521 0.1090 0.5171 1.0
N N53 4 0.4346 0.7019 0.3349 1.0
Cl Cl54 4 0.2044 0.1026 0.3389 1.0
Cl Cl55 4 0.2962 0.6307 0.1172 1.0
O O56 4 0.1595 0.2426 0.1608 1.0
O O57 4 0.3328 0.6926 0.9331 1.0
F F58 4 0.0671 0.0569 0.9241 1.0
F F59 4 0.1065 0.5477 0.7318 0.351
F F60 4 0.1340 0.5388 0.7174 0.167
F F61 4 0.1451 0.0962 0.0259 1.0
F F62 4 0.1780 0.5446 0.7459 0.288
F F63 4 0.2479 0.5137 0.6639 0.189
F F64 4 0.2840 0.5495 0.7711 0.189
F F65 4 0.3022 0.5182 0.6431 0.288
F F66 4 0.3144 0.5151 0.6569 0.351
F F67 4 0.3579 0.0685 0.9528 1.0
F F68 4 0.3610 0.5538 0.7845 0.167
F F69 4 0.3810 0.5176 0.6703 0.167
F F70 4 0.4090 0.5461 0.7597 0.351
F F71 4 0.4747 0.0395 0.7919 0.189
F F72 4 0.4755 0.5434 0.7365 0.288
]
|
[0.28,0.285,0.586,0.28,0.217,0.232,0.305,0.324,0.302,0.577,0.611,0.3,0.212,0.538,0.345,0.582,0.413,0.18,0.349,0.183,1.0,0.806,0.354,0.334,0.314,0.308,0.308,0.258,0.255,0.24,0.217,0.216,0.215,0.212,0.205,0.202,0.202,0.202,0.198,0.178]
|
COD
|
2242690
|
C15H19CoN2O6
|
data_[Co2H38C30N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1971]
_cell_length_b [13.9420]
_cell_length_c [7.4148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CoH19C15(NO3)2]
_chemical_formula_sum '[Co2 H38 C30 N4 O12]'
_cell_volume [847.0673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.4219 0.5000 0.4293 1.0
H H1 4 0.1120 0.1952 0.0502 1.0
H H2 4 0.1347 0.2847 0.7085 1.0
H H3 4 0.1485 0.2803 0.1834 1.0
H H4 4 0.2537 0.1982 0.6813 1.0
H H5 4 0.3003 0.2797 0.8191 1.0
H H6 4 0.3946 0.2076 0.4090 1.0
H H7 4 0.4803 0.2250 0.0780 1.0
H H8 2 0.0050 0.5000 0.6224 1.0
H H9 2 0.1931 0.0000 0.0281 1.0
H H10 2 0.2884 0.0000 0.4242 1.0
H H11 2 0.4607 0.0000 0.9308 1.0
H H12 2 0.4829 0.5000 0.8222 1.0
C C13 4 0.0655 0.2380 0.1361 1.0
C C14 4 0.2472 0.2658 0.7050 1.0
C C15 4 0.3290 0.3196 0.5596 1.0
C C16 4 0.4051 0.2739 0.4179 1.0
C C17 4 0.4946 0.3200 0.2902 1.0
C C18 2 0.0893 0.0000 0.7818 1.0
C C19 2 0.2142 0.0000 0.9055 1.0
C C20 2 0.2701 0.0000 0.5474 1.0
C C21 2 0.3733 0.0000 0.8481 1.0
C C22 2 0.3993 0.0000 0.6648 1.0
N N23 2 0.1127 0.0000 0.6056 1.0
N N24 2 0.2370 0.5000 0.2638 1.0
O O25 4 0.0237 0.0919 0.2843 1.0
O O26 4 0.3213 0.4101 0.5783 1.0
O O27 2 0.1030 0.5000 0.3107 1.0
O O28 2 0.2595 0.5000 0.1013 1.0
]
|
[0.305,0.305,0.139,0.139,0.394,0.394,0.575,0.479,0.566,0.19,0.528,0.195,0.575,0.829,0.429,0.481,0.773,0.452,0.279,0.194,1.0,0.974,0.795,0.741,0.677,0.666,0.596,0.416,0.412,0.308,0.296,0.277,0.274,0.268,0.246,0.245,0.232,0.218,0.206,0.204]
|
COD
|
2206604
|
C24H20F5N4NbO3Zn
|
data_[Nb2Zn2H40C48N8O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4833]
_cell_length_b [11.1136]
_cell_length_c [13.0749]
_cell_angle_alpha [73.4860]
_cell_angle_beta [72.1340]
_cell_angle_gamma [81.7040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NbZnH20C24N4O3F5]
_chemical_formula_sum '[Nb2 Zn2 H40 C48 N8 O6 F10]'
_cell_volume [1254.9945]
_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
[
Nb Nb0 2 0.3790 0.7306 0.6885 1.0
Zn Zn1 2 0.3021 0.2207 0.7221 1.0
H H2 2 0.0350 0.8132 0.5745 1.0
H H3 2 0.0665 0.4219 0.1447 1.0
H H4 2 0.0719 0.7950 0.9513 1.0
H H5 2 0.1215 0.9685 0.7995 1.0
H H6 2 0.1374 0.4356 0.8528 1.0
H H7 2 0.1414 0.7889 0.1053 1.0
H H8 2 0.1719 0.0525 0.4352 1.0
H H9 2 0.2105 0.6410 0.5046 1.0
H H10 2 0.2173 0.4187 0.2523 1.0
H H11 2 0.2574 0.8977 0.2058 1.0
H H12 2 0.2730 0.5071 0.3958 1.0
H H13 2 0.3051 0.0585 0.5540 1.0
H H14 2 0.3703 0.0645 0.2023 1.0
H H15 2 0.3960 0.4430 0.6020 1.0
H H16 2 0.4497 0.5788 0.0714 1.0
H H17 2 0.4560 0.3660 0.5345 1.0
H H18 2 0.4700 0.0250 0.6880 1.0
H H19 2 0.4759 0.4074 0.7801 1.0
H H20 2 0.4800 0.8730 0.3992 1.0
H H21 2 0.4913 0.2711 0.0925 1.0
C C22 2 0.0185 0.1883 0.4740 1.0
C C23 2 0.0214 0.3562 0.6818 1.0
C C24 2 0.0265 0.7282 0.4582 1.0
C C25 2 0.0462 0.4776 0.1894 1.0
C C26 2 0.0604 0.2705 0.6127 1.0
C C27 2 0.0764 0.4360 0.8089 1.0
C C28 2 0.1040 0.5587 0.3211 1.0
C C29 2 0.1199 0.8613 0.9532 1.0
C C30 2 0.1351 0.4756 0.2534 1.0
C C31 2 0.1415 0.1090 0.4795 1.0
C C32 2 0.1509 0.9659 0.8617 1.0
C C33 2 0.1526 0.6419 0.4584 1.0
C C34 2 0.1609 0.8582 0.0443 1.0
C C35 2 0.1895 0.5621 0.3938 1.0
C C36 2 0.2212 0.1129 0.5515 1.0
C C37 2 0.2322 0.9580 0.0478 1.0
C C38 2 0.2610 0.0576 0.9521 1.0
C C39 2 0.2768 0.9636 0.1419 1.0
C C40 2 0.3410 0.1604 0.9478 1.0
C C41 2 0.3458 0.0621 0.1392 1.0
C C42 2 0.3824 0.1630 0.0419 1.0
C C43 2 0.4517 0.3450 0.8462 1.0
C C44 2 0.4624 0.2652 0.0323 1.0
C C45 2 0.4967 0.3540 0.9357 1.0
N N46 2 0.1091 0.3543 0.7467 1.0
N N47 2 0.1822 0.1912 0.6169 1.0
N N48 2 0.2208 0.0614 0.8608 1.0
N N49 2 0.3757 0.2508 0.8520 1.0
O O50 2 0.4207 0.8639 0.7227 1.0
O O51 2 0.4218 0.3660 0.6007 1.0
O O52 2 0.4864 0.1013 0.6702 1.0
F F53 2 0.1705 0.7669 0.7254 1.0
F F54 2 0.3537 0.5862 0.6327 1.0
F F55 2 0.3614 0.6206 0.8282 1.0
F F56 2 0.3764 0.8272 0.5399 1.0
F F57 2 0.4207 0.3234 0.3624 1.0
]
|
[0.252,0.312,0.269,0.154,0.312,0.24,0.211,0.391,0.262,0.253,0.591,0.503,0.44,0.268,0.257,0.462,0.527,0.234,0.431,0.578,1.0,0.914,0.703,0.617,0.469,0.462,0.446,0.402,0.399,0.395,0.351,0.348,0.342,0.332,0.319,0.271,0.261,0.257,0.257,0.241]
|
COD
|
4320495
|
data_[Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.5320]
_cell_length_b [3.5320]
_cell_length_c [3.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ni]
_chemical_formula_sum '[Ni4]'
_cell_volume [44.0599]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
|
COD
|
2243229
|
C11H17N3OS
|
data_[H272C176S16N48O16]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [26.6370]
_cell_length_b [10.7617]
_cell_length_c [20.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C11SN3O]
_chemical_formula_sum '[H272 C176 S16 N48 O16]'
_cell_volume [4916.9052]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0039 0.0193 0.1729 1.0
H H1 8 0.0122 0.0671 0.1059 1.0
H H2 8 0.0234 0.4373 0.4728 1.0
H H3 8 0.0372 0.4891 0.7034 1.0
H H4 8 0.0388 0.1207 0.3855 1.0
H H5 8 0.0447 0.3106 0.5054 1.0
H H6 8 0.0576 0.2285 0.8386 1.0
H H7 8 0.0620 0.3922 0.3270 1.0
H H8 8 0.0668 0.4385 0.6593 1.0
H H9 8 0.0671 0.1058 0.8048 1.0
H H10 8 0.0674 0.0235 0.0437 1.0
H H11 8 0.0727 0.2685 0.2953 1.0
H H12 8 0.0863 0.3865 0.7420 1.0
H H13 8 0.1071 0.2937 0.3853 1.0
H H14 8 0.1078 0.9333 0.0302 1.0
H H15 8 0.1184 0.2032 0.8463 1.0
H H16 8 0.1203 0.9271 0.1815 1.0
H H17 8 0.1364 0.0550 0.3936 1.0
H H18 8 0.1390 0.4507 0.8890 1.0
H H19 8 0.1411 0.1595 0.1005 1.0
H H20 8 0.1449 0.7987 0.2008 1.0
H H21 8 0.1507 0.4280 0.0371 1.0
H H22 8 0.1647 0.0445 0.4839 1.0
H H23 8 0.1660 0.2446 0.0009 1.0
H H24 8 0.1789 0.5316 0.7076 1.0
H H25 8 0.1812 0.0703 0.0855 1.0
H H26 8 0.1878 0.0398 0.9423 1.0
H H27 8 0.1893 0.4562 0.4440 1.0
H H28 8 0.1922 0.4398 0.7760 1.0
H H29 8 0.1968 0.4589 0.8868 1.0
H H30 8 0.2073 0.7496 0.8822 1.0
H H31 8 0.2197 0.0683 0.3403 1.0
H H32 8 0.2436 0.3327 0.2948 1.0
H H33 8 0.2442 0.0768 0.6366 1.0
C C34 8 0.0163 0.0477 0.3802 1.0
C C35 8 0.0278 0.1730 0.9332 1.0
C C36 8 0.0572 0.0528 0.9332 1.0
C C37 8 0.0734 0.4592 0.7095 1.0
C C38 8 0.0772 0.2668 0.9704 1.0
C C39 8 0.0857 0.1656 0.8462 1.0
C C40 8 0.0910 0.3312 0.3349 1.0
C C41 8 0.0926 0.0174 0.0226 1.0
C C42 8 0.1046 0.6805 0.7027 1.0
C C43 8 0.1072 0.4239 0.5317 1.0
C C44 8 0.1080 0.1010 0.9240 1.0
C C45 8 0.1203 0.4411 0.2469 1.0
C C46 8 0.1321 0.1948 0.9918 1.0
C C47 8 0.1404 0.3937 0.3304 1.0
C C48 8 0.1430 0.1113 0.0614 1.0
C C49 8 0.1483 0.7731 0.7608 1.0
C C50 8 0.1535 0.0009 0.9372 1.0
C C51 8 0.1691 0.4945 0.3934 1.0
C C52 8 0.1809 0.4758 0.2568 1.0
C C53 8 0.1861 0.2997 0.3343 1.0
C C54 8 0.1916 0.9156 0.2806 1.0
C C55 8 0.2252 0.3816 0.3167 1.0
S S56 8 0.1657 0.3300 0.5840 1.0
S S57 8 0.2447 0.8219 0.3470 1.0
N N58 8 0.0521 0.3863 0.4996 1.0
N N59 8 0.0677 0.3787 0.9815 1.0
N N60 8 0.1157 0.5444 0.5203 1.0
N N61 8 0.1471 0.1242 0.7132 1.0
N N62 8 0.1490 0.1142 0.2413 1.0
N N63 8 0.1923 0.9616 0.7963 1.0
O O64 8 0.0234 0.1892 0.5874 1.0
O O65 8 0.0672 0.3001 0.1352 1.0
]
|
[0.386,0.35,0.67,0.739,0.801,0.472,0.764,0.635,0.4,0.914,0.298,0.579,0.652,0.71,0.787,0.794,0.878,0.703,0.975,0.482,1.0,0.922,0.877,0.866,0.825,0.727,0.718,0.681,0.605,0.594,0.585,0.567,0.556,0.538,0.528,0.528,0.521,0.477,0.476,0.459]
|
COD
|
2218232
|
C14H10FN3O3S
|
data_[H40C56S4N12O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2218]
_cell_length_b [16.4933]
_cell_length_c [10.8585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14SN3O3F]
_chemical_formula_sum '[H40 C56 S4 N12 O12 F4]'
_cell_volume [1381.4606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0640 0.7167 0.7610 1.0
H H1 4 0.0931 0.6147 0.9808 1.0
H H2 4 0.1235 0.0779 0.2553 1.0
H H3 4 0.1270 0.6304 0.5682 1.0
H H4 4 0.1754 0.1297 0.9823 1.0
H H5 4 0.2364 0.2164 0.7841 1.0
H H6 4 0.3403 0.1385 0.4359 1.0
H H7 4 0.3530 0.2086 0.1541 1.0
H H8 4 0.4430 0.5911 0.4540 1.0
H H9 4 0.4780 0.6168 0.7990 1.0
C C10 4 0.0154 0.7469 0.8142 1.0
C C11 4 0.0533 0.6616 0.4971 1.0
C C12 4 0.0935 0.5223 0.8548 1.0
C C13 4 0.1206 0.7087 0.4198 1.0
C C14 4 0.1256 0.1616 0.0329 1.0
C C15 4 0.1439 0.5642 0.9723 1.0
C C16 4 0.1624 0.2472 0.7127 1.0
C C17 4 0.1628 0.0517 0.3383 1.0
C C18 4 0.2315 0.2079 0.1361 1.0
C C19 4 0.2725 0.5288 0.0768 1.0
C C20 4 0.2910 0.0876 0.4446 1.0
C C21 4 0.3436 0.0466 0.5628 1.0
C C22 4 0.3528 0.5525 0.2138 1.0
C C23 4 0.4794 0.0145 0.7798 1.0
S S24 4 0.3461 0.7131 0.4563 1.0
N N25 4 0.3200 0.6185 0.2644 1.0
N N26 4 0.4019 0.6297 0.3962 1.0
N N27 4 0.4663 0.0701 0.6844 1.0
O O28 4 0.3808 0.7197 0.8859 1.0
O O29 4 0.4247 0.5161 0.6050 1.0
O O30 4 0.4348 0.7063 0.5950 1.0
F F31 4 0.0351 0.0543 0.7506 1.0
]
|
[0.289,0.269,0.298,0.338,0.391,0.248,0.538,0.618,0.304,0.597,0.498,0.153,0.3,0.272,0.433,0.548,0.566,0.406,0.283,0.472,1.0,0.99,0.891,0.756,0.727,0.633,0.619,0.615,0.602,0.47,0.464,0.436,0.429,0.399,0.389,0.383,0.364,0.336,0.309,0.29]
|
COD
|
2205555
|
C23H23GaN2O
|
data_[Ga4H92C92N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4980]
_cell_length_b [13.0280]
_cell_length_c [16.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GaH23C23N2O]
_chemical_formula_sum '[Ga4 H92 C92 N8 O4]'
_cell_volume [2045.8947]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.2198 0.2417 0.3711 1.0
H H1 4 0.0035 0.1558 0.4027 1.0
H H2 4 0.0280 0.2483 0.9592 1.0
H H3 4 0.0349 0.7342 0.6307 1.0
H H4 4 0.0544 0.0581 0.7026 1.0
H H5 4 0.0820 0.1957 0.6189 1.0
H H6 4 0.0942 0.6837 0.4011 1.0
H H7 4 0.0988 0.5331 0.5614 1.0
H H8 4 0.1438 0.0678 0.1083 1.0
H H9 4 0.1493 0.5411 0.7339 1.0
H H10 4 0.1555 0.0608 0.0148 1.0
H H11 4 0.2045 0.6088 0.0113 1.0
H H12 4 0.2338 0.5608 0.3410 1.0
H H13 4 0.2363 0.2072 0.2280 1.0
H H14 4 0.2373 0.0296 0.4301 1.0
H H15 4 0.2766 0.6581 0.5372 1.0
H H16 4 0.2981 0.6102 0.1429 1.0
H H17 4 0.3024 0.1146 0.2784 1.0
H H18 4 0.3268 0.6602 0.7552 1.0
H H19 4 0.3894 0.2159 0.2711 1.0
H H20 4 0.4002 0.1136 0.1240 1.0
H H21 4 0.4250 0.0296 0.6950 1.0
H H22 4 0.4413 0.7234 0.9979 1.0
H H23 4 0.4557 0.1712 0.6152 1.0
C C24 4 0.0006 0.6887 0.8554 1.0
C C25 4 0.0170 0.6068 0.8056 1.0
C C26 4 0.0301 0.2269 0.4048 1.0
C C27 4 0.1061 0.7394 0.3673 1.0
C C28 4 0.1383 0.5966 0.7680 1.0
C C29 4 0.1642 0.0232 0.0647 1.0
C C30 4 0.2295 0.7489 0.3299 1.0
C C31 4 0.2440 0.6682 0.7806 1.0
C C32 4 0.2561 0.5526 0.0321 1.0
C C33 4 0.2756 0.0299 0.4836 1.0
C C34 4 0.2967 0.1881 0.2750 1.0
C C35 4 0.3112 0.5535 0.1104 1.0
C C36 4 0.3137 0.5177 0.5802 1.0
C C37 4 0.3252 0.5858 0.3520 1.0
C C38 4 0.3481 0.6151 0.5592 1.0
C C39 4 0.3524 0.1144 0.5138 1.0
C C40 4 0.3869 0.0302 0.6415 1.0
C C41 4 0.4036 0.0882 0.8954 1.0
C C42 4 0.4063 0.1144 0.5937 1.0
C C43 4 0.4217 0.0464 0.1109 1.0
C C44 4 0.4381 0.5132 0.3772 1.0
C C45 4 0.4848 0.2483 0.9689 1.0
C C46 4 0.4870 0.6532 0.5694 1.0
N N47 4 0.3464 0.6810 0.3446 1.0
N N48 4 0.3679 0.2010 0.4624 1.0
O O49 4 0.2711 0.1191 0.8835 1.0
]
|
[0.151,0.214,0.224,0.239,0.208,0.295,0.292,0.252,0.251,0.31,0.318,0.41,0.486,0.477,0.327,0.304,0.309,0.243,0.388,0.488,1.0,0.756,0.585,0.584,0.41,0.282,0.259,0.25,0.236,0.231,0.216,0.211,0.208,0.198,0.197,0.197,0.197,0.194,0.193,0.191]
|
COD
|
2015778
|
C29H54N14O17Pt2S2
|
data_[H168Pt8C116S8N56O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.6189]
_cell_length_b [28.9553]
_cell_length_c [14.6637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H42Pt2C29S2N14O17]
_chemical_formula_sum '[H168 Pt8 C116 S8 N56 O68]'
_cell_volume [4786.2214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0022 0.0380 0.9309 1.0
H H1 4 0.0029 0.2179 0.4905 1.0
H H2 4 0.0079 0.5467 0.7677 1.0
H H3 4 0.0288 0.5045 0.2674 1.0
H H4 4 0.0317 0.7480 0.2865 1.0
H H5 4 0.0521 0.7055 0.5475 1.0
H H6 4 0.0655 0.5093 0.4364 1.0
H H7 4 0.0659 0.1831 0.7594 1.0
H H8 4 0.0752 0.1811 0.2284 1.0
H H9 4 0.0886 0.1506 0.9681 1.0
H H10 4 0.1104 0.0267 0.7381 1.0
H H11 4 0.1322 0.1045 0.7617 1.0
H H12 4 0.1333 0.0302 0.0139 1.0
H H13 4 0.1961 0.1981 0.5357 1.0
H H14 4 0.2183 0.0151 0.3850 1.0
H H15 4 0.2225 0.5046 0.7871 1.0
H H16 4 0.2387 0.5482 0.9767 1.0
H H17 4 0.2477 0.0772 0.0376 1.0
H H18 4 0.2715 0.7093 0.5814 1.0
H H19 4 0.2718 0.5582 0.3616 1.0
H H20 4 0.2778 0.1854 0.2874 1.0
H H21 4 0.3001 0.7409 0.8424 1.0
H H22 4 0.3131 0.5065 0.3785 1.0
H H23 4 0.3135 0.5900 0.9695 1.0
H H24 4 0.3176 0.0314 0.3559 1.0
H H25 4 0.3315 0.5040 0.5325 1.0
H H26 4 0.3317 0.7144 0.1135 1.0
H H27 4 0.3693 0.5489 0.5992 1.0
H H28 4 0.3735 0.5522 0.0537 1.0
H H29 4 0.3791 0.5426 0.3425 1.0
H H30 4 0.3821 0.1838 0.5803 1.0
H H31 4 0.3899 0.6882 0.3865 1.0
H H32 4 0.4070 0.6530 0.5962 1.0
H H33 4 0.4158 0.6762 0.8567 1.0
H H34 4 0.4164 0.0004 0.3010 1.0
H H35 4 0.4318 0.0837 0.5518 1.0
H H36 4 0.4356 0.0755 0.8426 1.0
H H37 4 0.4459 0.6100 0.3841 1.0
H H38 4 0.4637 0.5107 0.6142 1.0
H H39 4 0.4731 0.1967 0.3369 1.0
H H40 4 0.4778 0.0298 0.6699 1.0
H H41 4 0.4940 0.5913 0.0022 1.0
Pt Pt42 4 0.3250 0.1476 0.8444 1.0
Pt Pt43 4 0.3550 0.1490 0.0295 1.0
C C44 4 0.0261 0.2143 0.9730 1.0
C C45 4 0.0502 0.2491 0.2375 1.0
C C46 4 0.0577 0.0264 0.7691 1.0
C C47 4 0.0580 0.2402 0.4946 1.0
C C48 4 0.0765 0.0235 0.9450 1.0
C C49 4 0.1091 0.2098 0.7648 1.0
C C50 4 0.1107 0.1815 0.9818 1.0
C C51 4 0.1136 0.2095 0.2461 1.0
C C52 4 0.1727 0.2288 0.5222 1.0
C C53 4 0.1885 0.0803 0.8947 1.0
C C54 4 0.2340 0.2121 0.2810 1.0
C C55 4 0.2546 0.2385 0.0306 1.0
C C56 4 0.2695 0.0057 0.3559 1.0
C C57 4 0.2903 0.2454 0.8067 1.0
C C58 4 0.3153 0.5577 0.9847 1.0
C C59 4 0.3392 0.5380 0.3842 1.0
C C60 4 0.3501 0.7172 0.6006 1.0
C C61 4 0.3792 0.2478 0.0647 1.0
C C62 4 0.3817 0.7436 0.8662 1.0
C C63 4 0.3859 0.7376 0.1202 1.0
C C64 4 0.3940 0.5261 0.5652 1.0
C C65 4 0.4186 0.2385 0.8407 1.0
C C66 4 0.4292 0.2097 0.5886 1.0
C C67 4 0.4314 0.6836 0.6097 1.0
C C68 4 0.4354 0.5428 0.9035 1.0
C C69 4 0.4356 0.7143 0.3928 1.0
C C70 4 0.4509 0.7051 0.8752 1.0
C C71 4 0.4965 0.5834 0.5152 1.0
C C72 4 0.4986 0.2272 0.3505 1.0
S S73 4 0.2557 0.0984 0.6261 1.0
S S74 4 0.4276 0.1025 0.2513 1.0
N N75 4 0.1204 0.0416 0.8735 1.0
N N76 4 0.1497 0.6470 0.7448 0.5
N N77 4 0.1717 0.6274 0.7256 0.5
N N78 4 0.1910 0.1059 0.8217 1.0
N N79 4 0.2216 0.1935 0.0093 1.0
N N80 4 0.2261 0.2065 0.7989 1.0
N N81 4 0.2515 0.0934 0.9901 1.0
N N82 4 0.3454 0.5317 0.9160 1.0
N N83 4 0.4201 0.5482 0.4900 1.0
N N84 4 0.4340 0.0933 0.8889 1.0
N N85 4 0.4470 0.2098 0.0720 1.0
N N86 4 0.4567 0.1941 0.8629 1.0
N N87 4 0.4609 0.5217 0.8374 1.0
N N88 4 0.4923 0.0766 0.5423 1.0
N N89 4 0.4956 0.1098 0.0557 1.0
O O90 4 0.0658 0.0976 0.3423 1.0
O O91 4 0.0685 0.6189 0.7150 0.5
O O92 4 0.0814 0.6485 0.9560 1.0
O O93 4 0.0864 0.6035 0.6754 0.5
O O94 4 0.1009 0.0880 0.1708 1.0
O O95 4 0.1275 0.6119 0.4800 1.0
O O96 4 0.1328 0.0907 0.6074 1.0
O O97 4 0.1666 0.6709 0.2996 0.5
O O98 4 0.1688 0.6713 0.8198 0.5
O O99 4 0.1780 0.6498 0.7980 0.5
O O100 4 0.1808 0.6679 0.3622 0.5
O O101 4 0.2063 0.6520 0.6966 0.5
O O102 4 0.2130 0.6213 0.1550 0.5
O O103 4 0.2457 0.6316 0.6950 0.5
O O104 4 0.2560 0.6452 0.1630 0.5
O O105 4 0.2633 0.1079 0.5311 1.0
O O106 4 0.3000 0.1417 0.6898 1.0
O O107 4 0.3297 0.0592 0.6801 1.0
O O108 4 0.3467 0.0643 0.2025 1.0
O O109 4 0.3817 0.1451 0.1840 1.0
O O110 4 0.4270 0.1145 0.3468 1.0
O O111 4 0.4534 0.5922 0.2371 1.0
]
|
[0.352,0.219,0.178,0.729,0.302,0.244,0.417,0.133,0.516,0.228,0.218,0.278,0.272,0.433,0.809,0.227,0.274,0.354,0.392,0.594,1.0,0.922,0.674,0.673,0.545,0.522,0.499,0.457,0.432,0.426,0.401,0.398,0.387,0.347,0.344,0.343,0.339,0.336,0.334,0.333]
|
COD
|
2203811
|
C10H13BrCuN2O5
|
data_[Cu4H52C40Br4N8O20]
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
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 [Pca2_1]
_cell_length_a [9.4420]
_cell_length_b [5.0630]
_cell_length_c [27.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CuH13C10BrN2O5]
_chemical_formula_sum '[Cu4 H52 C40 Br4 N8 O20]'
_cell_volume [1334.9981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1367 0.2586 0.7177 1.0
H H1 4 0.0021 0.2948 0.8303 1.0
H H2 4 0.0287 0.6326 0.7586 1.0
H H3 4 0.0531 0.9960 0.4759 1.0
H H4 4 0.0741 0.4994 0.9211 1.0
H H5 4 0.0965 0.0236 0.1365 1.0
H H6 4 0.1191 0.5420 0.3057 1.0
H H7 4 0.1390 0.0617 0.3988 1.0
H H8 4 0.1408 0.5319 0.7894 1.0
H H9 4 0.1437 0.9683 0.6479 1.0
H H10 4 0.1539 0.4478 0.9987 1.0
H H11 4 0.2073 0.8887 0.8403 1.0
H H12 4 0.2086 0.2045 0.1110 1.0
H H13 4 0.2469 0.8684 0.6823 1.0
C C14 4 0.0389 0.6570 0.2997 1.0
C C15 4 0.0891 0.9054 0.2738 1.0
C C16 4 0.1189 0.3840 0.1698 1.0
C C17 4 0.1292 0.8970 0.4647 1.0
C C18 4 0.1479 0.6040 0.9322 1.0
C C19 4 0.1734 0.1470 0.1419 1.0
C C20 4 0.1809 0.9370 0.4187 1.0
C C21 4 0.1910 0.7100 0.4937 1.0
C C22 4 0.1974 0.5690 0.9784 1.0
C C23 4 0.2049 0.7900 0.9027 1.0
Br Br24 4 0.1181 0.6535 0.5564 1.0
N N25 4 0.0675 0.4846 0.7707 1.0
N N26 4 0.2132 0.0155 0.6683 1.0
O O27 4 0.0023 0.4820 0.1585 1.0
O O28 4 0.0169 0.9771 0.2382 1.0
O O29 4 0.1475 0.8257 0.8583 1.0
O O30 4 0.1930 0.0238 0.2894 1.0
O O31 4 0.1986 0.4765 0.2029 1.0
]
|
[0.469,0.232,0.434,0.245,0.43,0.447,0.505,0.395,0.395,0.624,0.623,0.141,0.299,0.212,0.566,0.45,0.45,0.633,0.829,0.662,1.0,0.636,0.629,0.53,0.524,0.507,0.475,0.432,0.422,0.416,0.394,0.347,0.344,0.318,0.29,0.28,0.27,0.267,0.262,0.262]
|
COD
|
2020560
|
C11H17N3O3S
|
data_[H34C22S2N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7673]
_cell_length_b [9.9189]
_cell_length_c [10.4097]
_cell_angle_alpha [82.8680]
_cell_angle_beta [74.0930]
_cell_angle_gamma [74.7410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C11S(NO)3]
_chemical_formula_sum '[H34 C22 S2 N6 O6]'
_cell_volume [647.2760]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0037 0.5354 0.1337 1.0
H H1 2 0.0386 0.7256 0.9973 1.0
H H2 2 0.0930 0.9340 0.3800 1.0
H H3 2 0.1516 0.0725 0.9133 1.0
H H4 2 0.1707 0.2840 0.0424 1.0
H H5 2 0.2120 0.5600 0.5080 1.0
H H6 2 0.2325 0.4500 0.8803 1.0
H H7 2 0.2632 0.3706 0.3579 1.0
H H8 2 0.2813 0.0315 0.6523 1.0
H H9 2 0.3521 0.7960 0.7934 1.0
H H10 2 0.3581 0.6302 0.1242 1.0
H H11 2 0.3704 0.1040 0.9198 1.0
H H12 2 0.3841 0.1497 0.5601 1.0
H H13 2 0.4149 0.1888 0.2152 1.0
H H14 2 0.4289 0.7871 0.9273 1.0
H H15 2 0.4893 0.9559 0.3441 1.0
H H16 2 0.4961 0.3834 0.3545 1.0
C C17 2 0.1123 0.2760 0.9670 1.0
C C18 2 0.1354 0.3987 0.8638 1.0
C C19 2 0.1376 0.7545 0.4725 1.0
C C20 2 0.2241 0.8109 0.2297 1.0
C C21 2 0.2251 0.3312 0.7320 1.0
C C22 2 0.2356 0.1440 0.8940 1.0
C C23 2 0.2983 0.5725 0.3186 1.0
C C24 2 0.3028 0.6633 0.2118 1.0
C C25 2 0.3703 0.0967 0.6468 1.0
C C26 2 0.3780 0.4171 0.3107 1.0
C C27 2 0.4734 0.7643 0.8331 1.0
S S28 2 0.0389 0.8076 0.6288 1.0
N N29 2 0.1445 0.8452 0.3639 1.0
N N30 2 0.2166 0.6181 0.4462 1.0
N N31 2 0.2742 0.1923 0.7530 1.0
O O32 2 0.2211 0.9049 0.1422 1.0
O O33 2 0.2520 0.3917 0.6202 1.0
O O34 2 0.4480 0.3835 0.1759 1.0
]
|
[0.605,0.447,0.206,0.418,0.321,0.288,0.528,0.464,0.438,0.214,0.399,0.197,0.548,0.314,0.497,0.347,0.533,0.311,0.522,0.592,1.0,0.491,0.441,0.399,0.385,0.355,0.343,0.339,0.332,0.329,0.328,0.326,0.294,0.292,0.288,0.273,0.271,0.262,0.248,0.24]
|
COD
|
2021935
|
C14H12N2O5
|
data_[H24C28N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3661]
_cell_length_b [18.6171]
_cell_length_c [6.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C14N2O5]
_chemical_formula_sum '[H24 C28 N4 O10]'
_cell_volume [652.5222]
_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 0.0080 0.3880 0.8300 1.0
H H1 2 0.0420 0.8250 0.4600 1.0
H H2 2 0.0610 0.1280 0.5260 1.0
H H3 2 0.1050 0.6920 0.8230 1.0
H H4 2 0.1160 0.0070 0.2300 1.0
H H5 2 0.2690 0.8770 0.1360 1.0
H H6 2 0.2800 0.8970 0.7240 1.0
H H7 2 0.2820 0.2140 0.7130 1.0
H H8 2 0.3200 0.8160 0.4290 1.0
H H9 2 0.3530 0.3930 0.4630 1.0
H H10 2 0.3590 0.6020 0.0080 1.0
H H11 2 0.4200 0.4670 0.7420 1.0
C C12 2 0.0152 0.1396 0.6584 1.0
C C13 2 0.0870 0.6787 0.9573 1.0
C C14 2 0.1059 0.2092 0.9628 1.0
C C15 2 0.1478 0.8908 0.2305 1.0
C C16 2 0.1593 0.1921 0.7694 1.0
C C17 2 0.1795 0.6075 0.2603 1.0
C C18 2 0.2009 0.8476 0.4287 1.0
C C19 2 0.2048 0.9680 0.3085 1.0
C C20 2 0.2339 0.6270 0.0709 1.0
C C21 2 0.2911 0.9060 0.5848 1.0
C C22 2 0.3259 0.4814 0.2834 1.0
C C23 2 0.4312 0.5531 0.5721 1.0
C C24 2 0.4478 0.4315 0.4479 1.0
C C25 2 0.4905 0.9779 0.3598 1.0
N N26 2 0.2669 0.2618 0.0877 1.0
N N27 2 0.3157 0.5500 0.3679 1.0
O O28 2 0.1353 0.9663 0.5106 1.0
O O29 2 0.2275 0.2727 0.2621 1.0
O O30 2 0.2493 0.4674 0.1082 1.0
O O31 2 0.4352 0.2897 0.0136 1.0
O O32 2 0.4653 0.6076 0.6682 1.0
]
|
[0.308,0.47,0.528,0.193,0.227,0.432,0.387,0.383,0.428,0.688,0.868,0.628,0.691,0.227,0.193,0.335,0.625,0.625,0.382,0.331,1.0,0.958,0.949,0.901,0.443,0.384,0.378,0.278,0.277,0.263,0.254,0.196,0.195,0.186,0.183,0.172,0.169,0.167,0.157,0.156]
|
COD
|
2228397
|
C12H30O24Sm2
|
data_[Sm2H30C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [6.1500]
_cell_length_b [10.6790]
_cell_length_c [11.2140]
_cell_angle_alpha [69.9900]
_cell_angle_beta [79.6400]
_cell_angle_gamma [89.7400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH15(CO2)6]
_chemical_formula_sum '[Sm2 H30 C12 O24]'
_cell_volume [679.4518]
_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
[
Sm Sm0 2 0.4959 0.1306 0.7764 1.0
H H1 2 0.0311 0.4423 0.9147 1.0
H H2 2 0.0669 0.9933 0.2236 1.0
H H3 2 0.1038 0.2091 0.6675 1.0
H H4 2 0.1137 0.2035 0.3560 1.0
H H5 2 0.1523 0.4658 0.5807 1.0
H H6 2 0.1633 0.0477 0.1027 1.0
H H7 2 0.1844 0.1466 0.5824 1.0
H H8 2 0.2019 0.8455 0.7147 1.0
H H9 2 0.2515 0.7273 0.6872 1.0
H H10 2 0.2974 0.6319 0.9731 1.0
H H11 2 0.3085 0.2599 0.3771 1.0
H H12 2 0.3148 0.0200 0.3882 1.0
H H13 2 0.3346 0.9100 0.4861 1.0
H H14 2 0.4304 0.5128 0.7361 1.0
H H15 2 0.4938 0.5858 0.6106 1.0
C C16 2 0.0078 0.6475 0.0657 1.0
C C17 2 0.0980 0.5175 0.5083 1.0
C C18 2 0.1596 0.2717 0.8866 1.0
C C19 2 0.2089 0.6933 0.9972 1.0
C C20 2 0.2343 0.6379 0.4136 1.0
C C21 2 0.3083 0.8325 0.9547 1.0
O O22 2 0.1332 0.1467 0.9230 1.0
O O23 2 0.1671 0.7103 0.3142 1.0
O O24 2 0.1874 0.1485 0.6573 1.0
O O25 2 0.1947 0.8025 0.6640 1.0
O O26 2 0.1952 0.0193 0.1778 1.0
O O27 2 0.2212 0.1916 0.3961 1.0
O O28 2 0.3083 0.9074 0.8416 1.0
O O29 2 0.3316 0.3327 0.8079 1.0
O O30 2 0.3684 0.9438 0.4042 1.0
O O31 2 0.3997 0.8671 0.0303 1.0
O O32 2 0.4186 0.6652 0.4363 1.0
O O33 2 0.4692 0.5934 0.6888 1.0
]
|
[0.314,0.226,0.439,0.286,0.453,0.459,0.385,0.442,0.458,0.484,0.634,0.433,0.398,0.344,0.397,0.464,0.493,0.476,0.252,0.55,1.0,0.98,0.954,0.947,0.911,0.849,0.842,0.834,0.773,0.766,0.759,0.756,0.744,0.743,0.699,0.682,0.673,0.658,0.646,0.626]
|
COD
|
2011401
|
C22H20N2O2
|
data_[H80C88N8O8]
loop_
_atom_type_symbol
_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 [Pccn]
_cell_length_a [9.1240]
_cell_length_b [26.0610]
_cell_length_c [7.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H10C11NO]
_chemical_formula_sum '[H80 C88 N8 O8]'
_cell_volume [1742.4560]
_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 0.0394 0.7270 0.2182 1.0
H H1 8 0.0669 0.6672 0.2541 1.0
H H2 8 0.1145 0.5459 0.0464 1.0
H H3 8 0.1337 0.0871 0.2892 1.0
H H4 8 0.1647 0.7092 0.3572 1.0
H H5 8 0.1676 0.6308 0.5053 1.0
H H6 8 0.1679 0.1427 0.5136 1.0
H H7 8 0.1874 0.5762 0.7569 1.0
H H8 8 0.1902 0.1966 0.7634 1.0
H H9 8 0.2183 0.0410 0.0224 1.0
C C10 8 0.0127 0.6033 0.8988 1.0
C C11 8 0.0138 0.1689 0.9036 1.0
C C12 8 0.0211 0.0310 0.1449 1.0
C C13 8 0.0333 0.5686 0.0530 1.0
C C14 8 0.0502 0.0655 0.2969 1.0
C C15 8 0.0667 0.7014 0.3100 1.0
C C16 8 0.0990 0.6331 0.6026 1.0
C C17 8 0.0998 0.1400 0.6111 1.0
C C18 8 0.1105 0.6008 0.7533 1.0
C C19 8 0.1131 0.1722 0.7594 1.0
C C20 8 0.1277 0.0234 0.0104 1.0
N N21 8 0.1094 0.5070 0.3671 1.0
O O22 8 0.0367 0.2025 0.0437 1.0
]
|
[0.74,0.82,0.935,0.704,0.437,0.532,0.962,0.371,0.708,0.915,0.498,0.798,0.462,0.617,0.467,0.258,0.439,0.202,0.443,0.637,1.0,0.766,0.715,0.69,0.602,0.531,0.531,0.502,0.492,0.486,0.479,0.383,0.382,0.38,0.348,0.328,0.324,0.309,0.297,0.296]
|
COD
|
2214962
|
C20H16Br2N8NiS2
|
data_[Ni1H16C20S2Br2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [6.8286]
_cell_length_b [8.5231]
_cell_length_c [11.3654]
_cell_angle_alpha [98.4420]
_cell_angle_beta [105.6140]
_cell_angle_gamma [108.8590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH16C20S2(BrN4)2]
_chemical_formula_sum '[Ni1 H16 C20 S2 Br2 N8]'
_cell_volume [582.6898]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.0000 1.0
H H1 2 0.0233 0.9921 0.6892 1.0
H H2 2 0.0536 0.8479 0.8447 1.0
H H3 2 0.0736 0.4459 0.2046 1.0
H H4 2 0.1385 0.1621 0.5228 1.0
H H5 2 0.2326 0.6010 0.4148 1.0
H H6 2 0.2703 0.8174 0.2667 1.0
H H7 2 0.4750 0.8876 0.3911 1.0
H H8 2 0.4999 0.8245 0.2613 1.0
C C9 2 0.0111 0.2139 0.2396 1.0
C C10 2 0.0290 0.1271 0.3323 1.0
C C11 2 0.0866 0.3894 0.2686 1.0
C C12 2 0.1262 0.2193 0.4591 1.0
C C13 2 0.1828 0.4819 0.3945 1.0
C C14 2 0.2050 0.3989 0.4893 1.0
C C15 2 0.3068 0.4915 0.6241 1.0
C C16 2 0.4262 0.8811 0.3024 1.0
C C17 2 0.4777 0.0564 0.2839 1.0
C C18 2 0.4808 0.6951 0.7996 1.0
S S19 2 0.3986 0.0884 0.1311 1.0
Br Br20 2 0.1478 0.2730 0.9319 1.0
N N21 2 0.3296 0.4184 0.7173 1.0
N N22 2 0.3998 0.6657 0.6721 1.0
N N23 2 0.4219 0.8067 0.6229 1.0
N N24 2 0.4384 0.5478 0.8311 1.0
]
|
[0.291,0.23,0.176,0.316,0.365,0.243,0.301,0.458,0.54,0.196,0.395,0.601,0.301,0.276,0.464,0.621,0.599,0.163,0.68,0.305,1.0,0.959,0.844,0.841,0.643,0.602,0.511,0.495,0.469,0.449,0.418,0.411,0.396,0.363,0.358,0.351,0.351,0.331,0.309,0.308]
|
COD
|
2211254
|
C17H15N3O4S
|
data_[H30C34S2N6O8]
loop_
_atom_type_symbol
_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 [7.4210]
_cell_length_b [9.6290]
_cell_length_c [13.1440]
_cell_angle_alpha [68.9620]
_cell_angle_beta [85.2740]
_cell_angle_gamma [71.9780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C17SN3O4]
_chemical_formula_sum '[H30 C34 S2 N6 O8]'
_cell_volume [833.1776]
_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 0.0282 0.0887 0.9190 1.0
H H1 2 0.0450 0.3177 0.7310 1.0
H H2 2 0.0825 0.9506 0.7952 1.0
H H3 2 0.1162 0.8242 0.4616 1.0
H H4 2 0.1575 0.4349 0.4802 1.0
H H5 2 0.1967 0.0624 0.7245 1.0
H H6 2 0.2150 0.9025 0.3559 1.0
H H7 2 0.2340 0.7244 0.3935 1.0
H H8 2 0.2599 0.1529 0.1691 1.0
H H9 2 0.2761 0.9425 0.8402 1.0
H H10 2 0.2849 0.8993 0.5780 1.0
H H11 2 0.3297 0.5827 0.8691 1.0
H H12 2 0.4156 0.1196 0.0129 1.0
H H13 2 0.4217 0.3706 0.5854 1.0
H H14 2 0.4499 0.1531 0.3226 1.0
C C15 2 0.0150 0.2761 0.8036 1.0
C C16 2 0.0619 0.1281 0.8469 1.0
C C17 2 0.0811 0.6144 0.1428 1.0
C C18 2 0.1632 0.0106 0.7974 1.0
C C19 2 0.2081 0.3869 0.1112 1.0
C C20 2 0.2257 0.8089 0.4179 1.0
C C21 2 0.2267 0.5165 0.0243 1.0
C C22 2 0.2696 0.3654 0.4693 1.0
C C23 2 0.2751 0.3005 0.3911 1.0
C C24 2 0.2753 0.2375 0.1103 1.0
C C25 2 0.3176 0.4984 0.9292 1.0
C C26 2 0.3674 0.2186 0.0173 1.0
C C27 2 0.3867 0.3477 0.9317 1.0
C C28 2 0.3982 0.8332 0.5650 1.0
C C29 2 0.4006 0.7708 0.4847 1.0
C C30 2 0.4287 0.3283 0.5312 1.0
C C31 2 0.4444 0.1989 0.3747 1.0
S S32 2 0.0697 0.3429 0.3162 1.0
N N33 2 0.1117 0.4512 0.1883 1.0
N N34 2 0.1485 0.6549 0.0438 1.0
N N35 2 0.4887 0.3190 0.8354 1.0
O O36 2 0.0537 0.2055 0.3070 1.0
O O37 2 0.0851 0.5597 0.6466 1.0
O O38 2 0.4597 0.8131 0.1657 1.0
O O39 2 0.4832 0.5678 0.2381 1.0
]
|
[0.297,0.269,0.272,0.228,0.115,0.209,0.161,0.276,0.237,0.324,0.329,0.231,0.302,0.389,0.32,0.579,0.391,0.152,0.23,0.413,1.0,0.54,0.316,0.275,0.267,0.216,0.205,0.203,0.192,0.189,0.166,0.145,0.145,0.141,0.133,0.132,0.131,0.125,0.117,0.099]
|
COD
|
2207519
|
C17H12O6
|
data_[H48C68O24]
loop_
_atom_type_symbol
_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 [11.0058]
_cell_length_b [10.1990]
_cell_length_c [12.7693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17O6]
_chemical_formula_sum '[H48 C68 O24]'
_cell_volume [1371.2699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0169 0.6683 0.3928 1.0
H H1 4 0.0884 0.1424 0.0494 1.0
H H2 4 0.1039 0.2420 0.6332 1.0
H H3 4 0.1973 0.1296 0.9011 1.0
H H4 4 0.2071 0.5831 0.7743 1.0
H H5 4 0.2270 0.6856 0.5944 1.0
H H6 4 0.3553 0.2373 0.8261 1.0
H H7 4 0.3578 0.1039 0.1145 1.0
H H8 4 0.4138 0.0433 0.6176 1.0
H H9 4 0.4280 0.6474 0.3316 1.0
H H10 4 0.4303 0.7187 0.1145 1.0
H H11 4 0.4481 0.1672 0.5583 1.0
C C12 4 0.0283 0.5638 0.1583 1.0
C C13 4 0.0357 0.5142 0.7843 1.0
C C14 4 0.0442 0.2089 0.0771 1.0
C C15 4 0.0458 0.1309 0.4380 1.0
C C16 4 0.1559 0.0812 0.8393 1.0
C C17 4 0.1670 0.5321 0.8148 1.0
C C18 4 0.1674 0.5687 0.1957 1.0
C C19 4 0.1746 0.1103 0.4687 1.0
C C20 4 0.2280 0.0173 0.7879 1.0
C C21 4 0.2318 0.0307 0.4083 1.0
C C22 4 0.3673 0.0401 0.8236 1.0
C C23 4 0.3714 0.5932 0.6092 1.0
C C24 4 0.3837 0.1011 0.5550 1.0
C C25 4 0.4129 0.1682 0.8392 1.0
C C26 4 0.4155 0.0350 0.1256 1.0
C C27 4 0.4559 0.5609 0.3417 1.0
C C28 4 0.4584 0.6950 0.6262 1.0
O O29 4 0.0190 0.7057 0.0092 1.0
O O30 4 0.0277 0.0810 0.8085 1.0
O O31 4 0.2328 0.6368 0.1532 1.0
O O32 4 0.2434 0.6122 0.5759 1.0
O O33 4 0.2671 0.1621 0.5566 1.0
O O34 4 0.3596 0.0282 0.4557 1.0
]
|
[0.363,0.298,0.339,0.493,0.301,0.379,0.285,0.281,0.401,0.366,0.77,0.245,0.334,0.471,0.438,0.684,0.325,0.548,0.467,0.343,1.0,0.819,0.772,0.755,0.752,0.47,0.331,0.311,0.298,0.283,0.277,0.238,0.226,0.207,0.203,0.199,0.196,0.185,0.184,0.17]
|
COD
|
2223219
|
GeSbTi
|
data_[Ti2Ge2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7022]
_cell_length_b [3.7022]
_cell_length_c [8.2137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiGeSb]
_chemical_formula_sum '[Ti2 Ge2 Sb2]'
_cell_volume [112.5793]
_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
[
Ti Ti0 2 0.0000 0.5000 0.7512 1.0
Ge Ge1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.5000 0.3844 1.0
]
|
[0.546,0.801,0.4,0.621,0.363,0.863,0.455,0.362,0.633,0.67,0.876,0.732,0.926,0.454,0.38,0.669,0.905,0.96,0.904,0.819,1.0,0.736,0.629,0.597,0.566,0.417,0.396,0.395,0.367,0.36,0.325,0.299,0.299,0.277,0.22,0.218,0.217,0.209,0.181,0.15]
|
COD
|
2203182
|
C14H12N2O3
|
data_[H96C112N16O24]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [10.6039]
_cell_length_b [12.9904]
_cell_length_c [18.1168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H12C14N2O3]
_chemical_formula_sum '[H96 C112 N16 O24]'
_cell_volume [2495.5693]
_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 0.0191 0.4284 0.6211 1.0
H H1 8 0.0285 0.1637 0.8898 1.0
H H2 8 0.0338 0.3297 0.5721 1.0
H H3 8 0.0685 0.3330 0.8655 1.0
H H4 8 0.1030 0.2155 0.4018 1.0
H H5 8 0.1066 0.3749 0.0809 1.0
H H6 8 0.1320 0.2047 0.0483 1.0
H H7 8 0.1621 0.0705 0.2018 1.0
H H8 8 0.1662 0.4617 0.7862 1.0
H H9 8 0.1670 0.2834 0.2828 1.0
H H10 8 0.2255 0.3398 0.4575 1.0
H H11 8 0.2255 0.4993 0.5234 1.0
C C12 8 0.0148 0.3546 0.6207 1.0
C C13 8 0.0358 0.1406 0.6410 1.0
C C14 8 0.0551 0.0346 0.6505 1.0
C C15 8 0.1111 0.2102 0.6766 1.0
C C16 8 0.1494 0.0002 0.1958 1.0
C C17 8 0.1615 0.1970 0.4376 1.0
C C18 8 0.1648 0.3568 0.0447 1.0
C C19 8 0.1758 0.0949 0.4573 1.0
C C20 8 0.1759 0.4674 0.2817 1.0
C C21 8 0.1797 0.2554 0.0252 1.0
C C22 8 0.2077 0.1747 0.7236 1.0
C C23 8 0.2263 0.0696 0.7330 1.0
C C24 8 0.2343 0.2712 0.4712 1.0
C C25 8 0.2363 0.4320 0.0106 1.0
N N26 8 0.0174 0.0434 0.3841 1.0
N N27 8 0.1052 0.0125 0.4249 1.0
O O28 8 0.1034 0.3143 0.6716 1.0
O O29 8 0.1049 0.4125 0.3176 1.0
O O30 8 0.2209 0.2545 0.2578 1.0
]
|
[0.297,0.259,0.591,0.299,0.186,0.223,0.237,0.246,0.334,0.186,0.12,0.24,0.305,0.516,0.161,0.502,0.402,0.359,0.218,0.596,1.0,0.463,0.388,0.282,0.266,0.213,0.208,0.199,0.147,0.138,0.132,0.129,0.128,0.128,0.126,0.105,0.091,0.089,0.089,0.087]
|
COD
|
2206617
|
C12H18N4O7
|
data_[H144C96N32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [21.9799]
_cell_length_b [6.9727]
_cell_length_c [20.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H18C12N4O7]
_chemical_formula_sum '[H144 C96 N32 O56]'
_cell_volume [3183.1946]
_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 0.0088 0.8697 0.0521 1.0
H H1 4 0.0107 0.6466 0.0427 1.0
H H2 4 0.0240 0.5140 0.1780 1.0
H H3 4 0.0295 0.2637 0.5974 1.0
H H4 4 0.0320 0.3729 0.0861 1.0
H H5 4 0.0320 0.9600 0.8240 1.0
H H6 4 0.0568 0.8415 0.1489 1.0
H H7 4 0.0598 0.7600 0.4953 1.0
H H8 4 0.0656 0.2614 0.1411 1.0
H H9 4 0.0710 0.1598 0.3836 1.0
H H10 4 0.0803 0.5447 0.4952 1.0
H H11 4 0.0814 0.9374 0.3840 1.0
H H12 4 0.0817 0.3616 0.2666 1.0
H H13 4 0.0910 0.0613 0.4870 1.0
H H14 4 0.0969 0.7521 0.0944 1.0
H H15 4 0.1041 0.6844 0.5487 1.0
H H16 4 0.1049 0.6697 0.2341 1.0
H H17 4 0.1170 0.4630 0.9180 1.0
H H18 4 0.1254 0.2577 0.0469 1.0
H H19 4 0.1269 0.4825 0.0465 1.0
H H20 4 0.1296 0.2813 0.2176 1.0
H H21 4 0.1332 0.0746 0.3601 1.0
H H22 4 0.1356 0.7115 0.4171 1.0
H H23 4 0.1430 0.1975 0.4631 1.0
H H24 4 0.1510 0.4055 0.2762 1.0
H H25 4 0.1515 0.5872 0.1842 1.0
H H26 4 0.1603 0.3686 0.1012 1.0
H H27 4 0.1611 0.9571 0.5656 1.0
H H28 4 0.1706 0.8730 0.6990 1.0
H H29 4 0.1798 0.6353 0.4704 1.0
H H30 4 0.1994 0.1184 0.5329 1.0
H H31 4 0.2090 0.9180 0.4460 1.0
H H32 4 0.2169 0.9292 0.0322 1.0
H H33 4 0.2370 0.3700 0.7680 1.0
H H34 4 0.2435 0.9329 0.1022 1.0
H H35 4 0.2453 0.7545 0.5579 1.0
C C36 4 0.0079 0.7482 0.0738 1.0
C C37 4 0.0596 0.7359 0.1186 1.0
C C38 4 0.0671 0.3752 0.1143 1.0
C C39 4 0.0775 0.9504 0.8202 1.0
C C40 4 0.0803 0.4489 0.8303 1.0
C C41 4 0.0882 0.4379 0.7620 1.0
C C42 4 0.0928 0.6739 0.5042 1.0
C C43 4 0.0972 0.9259 0.7577 1.0
C C44 4 0.1004 0.0600 0.3903 1.0
C C45 4 0.1132 0.5622 0.2058 1.0
C C46 4 0.1194 0.3875 0.2449 1.0
C C47 4 0.1196 0.9473 0.8690 1.0
C C48 4 0.1246 0.0724 0.4570 1.0
C C49 4 0.1254 0.3706 0.0734 1.0
C C50 4 0.1266 0.4422 0.8749 1.0
C C51 4 0.1472 0.7256 0.4619 1.0
C C52 4 0.1512 0.4106 0.7451 1.0
C C53 4 0.1574 0.9042 0.7426 1.0
C C54 4 0.1846 0.9291 0.8591 1.0
C C55 4 0.1848 0.4145 0.8535 1.0
C C56 4 0.1930 0.9810 0.5343 1.0
C C57 4 0.1978 0.3986 0.7880 1.0
C C58 4 0.1993 0.9031 0.7914 1.0
C C59 4 0.2494 0.8920 0.5588 1.0
N N60 4 0.0191 0.4691 0.8561 1.0
N N61 4 0.0515 0.9209 0.7065 1.0
N N62 4 0.0638 0.5500 0.1565 1.0
N N63 4 0.0968 0.9697 0.9339 1.0
N N64 4 0.1679 0.3973 0.6778 1.0
N N65 4 0.1704 0.9221 0.4721 1.0
N N66 4 0.2340 0.3964 0.8994 1.0
N N67 4 0.2370 0.8766 0.2741 1.0
O O68 4 0.0017 0.0562 0.2210 1.0
O O69 4 0.0116 0.5745 0.9027 1.0
O O70 4 0.0215 0.6244 0.3318 1.0
O O71 4 0.0468 0.4597 0.7214 1.0
O O72 4 0.0532 0.0764 0.9429 1.0
O O73 4 0.0695 0.8915 0.6512 1.0
O O74 4 0.1217 0.8759 0.9768 1.0
O O75 4 0.1359 0.3091 0.6415 1.0
O O76 4 0.2047 0.7831 0.3094 1.0
O O77 4 0.2146 0.3647 0.3795 1.0
O O78 4 0.2158 0.4696 0.6599 1.0
O O79 4 0.2197 0.9545 0.2250 1.0
O O80 4 0.2225 0.9469 0.9026 1.0
O O81 4 0.2226 0.4167 0.9564 1.0
]
|
[0.17,0.095,0.089,0.593,0.287,0.176,0.13,0.603,0.303,0.185,0.179,0.192,0.451,0.962,0.341,0.585,0.101,0.754,0.677,0.203,1.0,0.846,0.422,0.331,0.305,0.299,0.261,0.232,0.186,0.183,0.165,0.148,0.127,0.126,0.12,0.12,0.113,0.111,0.107,0.104]
|
COD
|
2224478
|
C26H34I2N4O12P2Rh2
|
data_[P4H68Rh4C52I4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0550]
_cell_length_b [16.9440]
_cell_length_c [11.1490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH17RhC13I(NO3)2]
_chemical_formula_sum '[P4 H68 Rh4 C52 I4 N8 O24]'
_cell_volume [1751.6991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3320 0.1713 0.4376 1.0
H H1 4 0.0107 0.0129 0.7210 1.0
H H2 4 0.0298 0.7321 0.3752 1.0
H H3 4 0.0418 0.5763 0.2588 1.0
H H4 4 0.0463 0.6114 0.4712 1.0
H H5 4 0.1064 0.5366 0.1662 1.0
H H6 4 0.1346 0.1703 0.8522 1.0
H H7 4 0.1518 0.6607 0.9917 1.0
H H8 4 0.2222 0.1725 0.7620 1.0
H H9 4 0.2637 0.1860 0.0908 1.0
H H10 4 0.2867 0.0601 0.9790 1.0
H H11 4 0.2920 0.6751 0.2131 1.0
H H12 4 0.3069 0.7026 0.8107 1.0
H H13 4 0.3747 0.0611 0.8897 1.0
H H14 4 0.4320 0.6927 0.4928 1.0
H H15 4 0.4329 0.1898 0.1522 1.0
H H16 4 0.4549 0.0690 0.0408 1.0
H H17 4 0.4849 0.1846 0.8563 1.0
Rh Rh18 4 0.2948 0.0449 0.4007 1.0
C C19 4 0.0248 0.5383 0.1907 1.0
C C20 4 0.0867 0.7264 0.4632 1.0
C C21 4 0.0962 0.6545 0.5197 1.0
C C22 4 0.1039 0.0605 0.4219 1.0
C C23 4 0.1587 0.7093 0.0322 1.0
C C24 4 0.1793 0.6465 0.6476 1.0
C C25 4 0.2178 0.1932 0.8415 1.0
C C26 4 0.2426 0.7181 0.1644 1.0
C C27 4 0.2521 0.7091 0.7224 1.0
C C28 4 0.3479 0.2061 0.0784 1.0
C C29 4 0.3530 0.1721 0.9556 1.0
C C30 4 0.3688 0.0822 0.9674 1.0
C C31 4 0.4801 0.2068 0.9347 1.0
I I32 4 0.4336 0.5005 0.1435 1.0
N N33 4 0.1775 0.5076 0.6406 1.0
N N34 4 0.1995 0.5702 0.7114 1.0
O O35 4 0.1009 0.0872 0.5202 1.0
O O36 4 0.2017 0.0583 0.2034 1.0
O O37 4 0.2045 0.2201 0.3337 1.0
O O38 4 0.2452 0.5699 0.8412 1.0
O O39 4 0.3416 0.2073 0.5719 1.0
O O40 4 0.4702 0.2079 0.4228 1.0
]
|
[0.448,0.342,0.388,0.482,0.256,0.302,0.112,0.326,0.233,0.243,0.126,0.415,0.557,0.354,0.346,0.787,0.303,0.192,0.441,0.847,1.0,0.864,0.808,0.758,0.692,0.628,0.571,0.518,0.506,0.494,0.473,0.432,0.423,0.413,0.403,0.379,0.377,0.377,0.342,0.336]
|
COD
|
2201446
|
C29H23ClMnN4O6
|
data_[Mn8H184C232N32Cl8O48]
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 [C2/c]
_cell_length_a [33.3452]
_cell_length_b [10.5753]
_cell_length_c [17.1597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH23C29N4ClO6]
_chemical_formula_sum '[Mn8 H184 C232 N32 Cl8 O48]'
_cell_volume [5684.3839]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1279 0.4418 0.1750 1.0
H H1 8 0.0018 0.0322 0.3771 1.0
H H2 8 0.0076 0.4633 0.6622 1.0
H H3 8 0.0365 0.1179 0.5244 1.0
H H4 8 0.0387 0.2654 0.6198 1.0
H H5 8 0.0449 0.3829 0.3739 1.0
H H6 8 0.0532 0.0457 0.2489 1.0
H H7 8 0.0691 0.2318 0.7660 1.0
H H8 8 0.0733 0.2851 0.8537 1.0
H H9 8 0.0985 0.3909 0.5015 1.0
H H10 8 0.1048 0.1996 0.2691 1.0
H H11 8 0.1096 0.2000 0.8430 1.0
H H12 8 0.1464 0.4030 0.9195 1.0
H H13 8 0.1508 0.1607 0.1087 1.0
H H14 8 0.1526 0.2588 0.6811 1.0
H H15 8 0.1759 0.3713 0.4800 1.0
H H16 8 0.1912 0.0874 0.3477 1.0
H H17 8 0.1929 0.1178 0.8825 1.0
H H18 8 0.2055 0.0612 0.0801 1.0
H H19 8 0.2059 0.3184 0.4345 1.0
H H20 8 0.2100 0.1300 0.6903 1.0
H H21 8 0.2140 0.4534 0.4746 1.0
H H22 8 0.2292 0.2835 0.3201 1.0
H H23 8 0.2345 0.3299 0.9111 1.0
C C24 8 0.0140 0.4615 0.8894 1.0
C C25 8 0.0151 0.3645 0.9474 1.0
C C26 8 0.0155 0.1799 0.5120 1.0
C C27 8 0.0167 0.2674 0.5687 1.0
C C28 8 0.0178 0.1794 0.0680 1.0
C C29 8 0.0192 0.0938 0.1315 1.0
C C30 8 0.0452 0.4476 0.4108 1.0
C C31 8 0.0484 0.3669 0.0236 1.0
C C32 8 0.0501 0.2723 0.0860 1.0
C C33 8 0.0518 0.1020 0.2064 1.0
C C34 8 0.0775 0.4529 0.4882 1.0
C C35 8 0.0827 0.1955 0.2182 1.0
C C36 8 0.0887 0.2636 0.8174 1.0
C C37 8 0.1108 0.3800 0.8008 1.0
C C38 8 0.1409 0.4400 0.8677 1.0
C C39 8 0.1636 0.4499 0.3652 1.0
C C40 8 0.1750 0.2070 0.1119 1.0
C C41 8 0.1770 0.2950 0.6761 1.0
C C42 8 0.1925 0.3930 0.4460 1.0
C C43 8 0.2079 0.1463 0.0948 1.0
C C44 8 0.2116 0.2164 0.6819 1.0
C C45 8 0.2120 0.3954 0.1365 1.0
C C46 8 0.2127 0.4712 0.6551 1.0
C C47 8 0.2155 0.0403 0.3529 1.0
C C48 8 0.2163 0.0823 0.8728 1.0
C C49 8 0.2432 0.2109 0.0995 1.0
C C50 8 0.2468 0.3392 0.1203 1.0
C C51 8 0.2473 0.2674 0.6751 1.0
C C52 8 0.2490 0.3983 0.6608 1.0
N N53 8 0.0796 0.4578 0.0440 1.0
N N54 8 0.0821 0.2793 0.1600 1.0
N N55 8 0.1766 0.3290 0.1328 1.0
N N56 8 0.1773 0.4186 0.6637 1.0
Cl Cl57 8 0.1130 0.0672 0.4618 1.0
O O58 8 0.0832 0.0340 0.9550 1.0
O O59 8 0.0890 0.1706 0.4184 1.0
O O60 8 0.0997 0.4164 0.7264 1.0
O O61 8 0.1248 0.0866 0.5452 1.0
O O62 8 0.1405 0.0208 0.4286 1.0
O O63 8 0.1616 0.3908 0.3002 1.0
]
|
[0.369,0.689,0.209,0.589,0.587,0.252,0.423,0.431,0.377,0.291,0.596,0.803,0.927,0.223,0.934,0.377,0.684,0.591,0.651,0.339,1.0,0.8,0.481,0.432,0.403,0.343,0.33,0.327,0.308,0.284,0.264,0.264,0.256,0.255,0.239,0.231,0.207,0.203,0.186,0.18]
|
COD
|
2208071
|
C22H28N10NiS2
|
data_[Ni2H56C44S4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9269]
_cell_length_b [9.6590]
_cell_length_c [14.4390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH28C22(SN5)2]
_chemical_formula_sum '[Ni2 H56 C44 S4 N20]'
_cell_volume [1244.7834]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0201 0.0958 0.7358 1.0
H H2 4 0.0299 0.1965 0.4309 1.0
H H3 4 0.0497 0.6331 0.3035 1.0
H H4 4 0.0829 0.5614 0.6213 1.0
H H5 4 0.0917 0.0859 0.0767 1.0
H H6 4 0.1081 0.1681 0.2398 1.0
H H7 4 0.1165 0.5350 0.8206 1.0
H H8 4 0.1955 0.7132 0.9745 1.0
H H9 4 0.2632 0.0848 0.6532 1.0
H H10 4 0.3229 0.7474 0.2016 1.0
H H11 4 0.3277 0.5264 0.5821 1.0
H H12 4 0.3325 0.1179 0.1319 1.0
H H13 4 0.4080 0.1212 0.3006 1.0
H H14 4 0.4133 0.7263 0.3629 1.0
C C15 4 0.0208 0.5119 0.7916 1.0
C C16 4 0.0460 0.0937 0.2154 1.0
C C17 4 0.0558 0.6422 0.0746 1.0
C C18 4 0.1212 0.0317 0.1306 1.0
C C19 4 0.1815 0.6506 0.0225 1.0
C C20 4 0.2193 0.0124 0.6200 1.0
C C21 4 0.2923 0.0248 0.1352 1.0
C C22 4 0.3505 0.6804 0.7409 1.0
C C23 4 0.3674 0.2063 0.9357 1.0
C C24 4 0.3981 0.0255 0.2968 1.0
C C25 4 0.4009 0.6913 0.8304 1.0
S S26 4 0.2832 0.0793 0.8801 1.0
N N27 4 0.0816 0.5377 0.1366 1.0
N N28 4 0.2849 0.5528 0.0515 1.0
N N29 4 0.3486 0.5421 0.7206 1.0
N N30 4 0.4252 0.2023 0.4740 1.0
N N31 4 0.4307 0.5604 0.8653 1.0
]
|
[0.204,0.243,0.355,0.252,0.256,0.258,0.468,0.278,0.535,0.414,0.505,0.524,0.262,0.364,0.122,0.271,0.623,0.351,0.359,0.452,1.0,0.669,0.668,0.569,0.553,0.453,0.352,0.312,0.301,0.3,0.292,0.289,0.269,0.258,0.258,0.245,0.242,0.235,0.225,0.216]
|
COD
|
2229463
|
C13H11ClN2O3
|
data_[H88C104N16Cl8O24]
loop_
_atom_type_symbol
_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 [32.7480]
_cell_length_b [8.8501]
_cell_length_c [8.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C13N2ClO3]
_chemical_formula_sum '[H88 C104 N16 Cl8 O24]'
_cell_volume [2502.9989]
_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 0.0376 0.4758 0.3934 1.0
H H1 8 0.0503 0.0259 0.3510 1.0
H H2 8 0.0788 0.4894 0.6788 1.0
H H3 8 0.0915 0.0620 0.1370 1.0
H H4 8 0.1206 0.2304 0.6476 1.0
H H5 8 0.1238 0.4224 0.9905 1.0
H H6 8 0.1451 0.3545 0.7391 1.0
H H7 8 0.1595 0.0387 0.7550 1.0
H H8 8 0.1794 0.3522 0.3961 1.0
H H9 8 0.1909 0.1613 0.6993 1.0
H H10 8 0.2423 0.4965 0.6265 1.0
C C11 8 0.0412 0.2482 0.3932 1.0
C C12 8 0.0488 0.3931 0.3426 1.0
C C13 8 0.0565 0.1229 0.3171 1.0
C C14 8 0.0735 0.4134 0.2141 1.0
C C15 8 0.0811 0.1451 0.1893 1.0
C C16 8 0.0903 0.2905 0.1379 1.0
C C17 8 0.1202 0.3139 0.0078 1.0
C C18 8 0.1341 0.2528 0.7452 1.0
C C19 8 0.1612 0.2435 0.0449 1.0
C C20 8 0.1690 0.1413 0.7713 1.0
C C21 8 0.1839 0.1605 0.9345 1.0
C C22 8 0.2174 0.1133 0.0159 1.0
C C23 8 0.2481 0.4809 0.0238 1.0
N N24 8 0.1791 0.2489 0.1803 1.0
N N25 8 0.2258 0.4682 0.4141 1.0
Cl Cl26 8 0.0117 0.2229 0.5587 1.0
O O27 8 0.1048 0.2454 0.8685 1.0
O O28 8 0.1936 0.3811 0.4692 1.0
O O29 8 0.2157 0.1667 0.1640 1.0
]
|
[0.876,0.231,0.772,0.183,0.765,0.369,0.534,0.387,0.786,0.608,0.482,0.48,0.71,0.327,0.699,0.536,0.77,0.333,0.757,0.37,1.0,0.721,0.338,0.307,0.303,0.269,0.221,0.22,0.2,0.195,0.182,0.16,0.152,0.151,0.149,0.141,0.141,0.138,0.129,0.125]
|
COD
|
2241901
|
C15H24O2
|
data_[H72C45O6]
loop_
_atom_type_symbol
_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 [P3_1]
_cell_length_a [14.4357]
_cell_length_b [14.4357]
_cell_length_c [6.0404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [H24C15O2]
_chemical_formula_sum '[H72 C45 O6]'
_cell_volume [1090.1143]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 3 0.0009 0.2461 0.2863 1.0
H H1 3 0.0150 0.8627 0.7767 1.0
H H2 3 0.0154 0.7807 0.2235 1.0
H H3 3 0.0399 0.7134 0.6827 1.0
H H4 3 0.0455 0.5080 0.4081 1.0
H H5 3 0.0676 0.5678 0.1745 1.0
H H6 3 0.0869 0.8653 0.4097 1.0
H H7 3 0.1161 0.3861 0.4848 1.0
H H8 3 0.1227 0.0451 0.9988 1.0
H H9 3 0.1248 0.1181 0.6238 1.0
H H10 3 0.1638 0.6005 0.3453 1.0
H H11 3 0.1744 0.5366 0.8826 1.0
H H12 3 0.1819 0.8177 0.9666 1.0
H H13 3 0.2182 0.4564 0.9325 1.0
H H14 3 0.2190 0.1113 0.1680 1.0
H H15 3 0.2339 0.4784 0.4189 1.0
H H16 3 0.2689 0.5690 0.0580 1.0
H H17 3 0.3702 0.3411 0.8262 1.0
H H18 3 0.3728 0.2897 0.0593 1.0
H H19 3 0.4592 0.3056 0.4323 1.0
H H20 3 0.4605 0.0045 0.5204 1.0
H H21 3 0.4648 0.1736 0.1622 1.0
H H22 3 0.5474 0.1413 0.2625 1.0
H H23 3 0.6265 0.2916 0.4443 1.0
C C24 3 0.0150 0.8251 0.3459 1.0
C C25 3 0.0154 0.3658 0.0880 1.0
C C26 3 0.0972 0.5410 0.2872 1.0
C C27 3 0.1201 0.4574 0.1832 1.0
C C28 3 0.1674 0.4180 0.3630 1.0
C C29 3 0.1750 0.1169 0.0511 1.0
C C30 3 0.2029 0.5096 0.9972 1.0
C C31 3 0.2468 0.1826 0.8579 1.0
C C32 3 0.2953 0.0338 0.8369 1.0
C C33 3 0.3095 0.1317 0.7585 1.0
C C34 3 0.3264 0.2953 0.9482 1.0
C C35 3 0.3828 0.1799 0.5844 1.0
C C36 3 0.4216 0.0358 0.5799 1.0
C C37 3 0.4370 0.1313 0.4913 1.0
C C38 3 0.5090 0.1807 0.2933 1.0
O O39 3 0.4008 0.2766 0.5004 1.0
O O40 3 0.5861 0.2925 0.3285 1.0
]
|
[0.392,0.136,0.288,0.527,0.079,0.213,0.72,0.455,0.213,0.439,0.265,0.392,0.213,0.213,0.208,0.583,0.983,0.401,0.557,0.366,1.0,0.996,0.731,0.729,0.491,0.483,0.435,0.435,0.396,0.388,0.37,0.365,0.363,0.352,0.295,0.293,0.273,0.267,0.231,0.229]
|
COD
|
2015345
|
C22H10F10Fe
|
data_[Fe4H40C88F40]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3025]
_cell_length_b [6.1690]
_cell_length_c [23.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH10(C11F5)2]
_chemical_formula_sum '[Fe4 H40 C88 F40]'
_cell_volume [1867.8935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0144 0.4032 0.5519 0.5
H H2 8 0.0342 0.2263 0.4035 0.5
H H3 8 0.0411 0.0959 0.1147 0.5
H H4 8 0.0654 0.2881 0.5833 0.5
H H5 8 0.0861 0.0853 0.6140 0.5
H H6 8 0.0870 0.3936 0.9910 0.5
H H7 8 0.1263 0.2324 0.4416 0.5
H H8 8 0.1565 0.2803 0.0060 0.5
H H9 8 0.1864 0.1095 0.4775 0.5
H H10 8 0.2034 0.0687 0.0064 0.5
C C11 8 0.0039 0.0155 0.4130 0.5
C C12 8 0.0089 0.1989 0.5693 0.5
C C13 8 0.0164 0.2652 0.9466 0.5
C C14 8 0.0235 0.0866 0.5881 0.5
C C15 8 0.0434 0.0880 0.4214 0.5
C C16 8 0.0500 0.1450 0.7695 1.0
C C17 8 0.0762 0.2570 0.9723 0.5
C C18 8 0.0799 0.3125 0.8085 1.0
C C19 8 0.0981 0.0925 0.4446 0.5
C C20 8 0.1125 0.1950 0.9789 0.5
C C21 8 0.1183 0.0253 0.2690 1.0
C C22 8 0.1290 0.0234 0.4631 0.5
C C23 8 0.1408 0.0755 0.9805 0.5
C C24 8 0.1719 0.3126 0.8448 1.0
C C25 8 0.2097 0.0311 0.3057 1.0
C C26 8 0.2368 0.1390 0.8439 1.0
F F27 8 0.0166 0.4796 0.8124 1.0
F F28 8 0.0966 0.1891 0.2307 1.0
F F29 8 0.1747 0.3668 0.1199 1.0
F F30 8 0.1980 0.4775 0.8818 1.0
F F31 8 0.2263 0.3016 0.6961 1.0
]
|
[0.54,0.387,0.256,0.372,0.408,0.364,0.61,0.915,0.523,0.819,0.3,0.434,0.501,0.865,0.431,0.675,0.277,0.77,0.89,0.665,1.0,0.985,0.896,0.862,0.828,0.721,0.656,0.627,0.61,0.607,0.592,0.525,0.516,0.516,0.509,0.487,0.487,0.479,0.42,0.408]
|
COD
|
2017681
|
C4H7NO6
|
data_[H56C32N8O48]
loop_
_atom_type_symbol
_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 [11.8719]
_cell_length_b [6.1493]
_cell_length_c [20.8247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4NO6]
_chemical_formula_sum '[H56 C32 N8 O48]'
_cell_volume [1300.6712]
_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 0.0140 0.6500 0.6604 1.0
H H1 4 0.1070 0.1510 0.7486 1.0
H H2 4 0.1140 0.7020 0.9916 1.0
H H3 4 0.1170 0.0090 0.1756 1.0
H H4 4 0.1360 0.6420 0.7334 1.0
H H5 4 0.1501 0.5770 0.1669 1.0
H H6 4 0.2260 0.1980 0.0252 1.0
H H7 4 0.2562 0.7400 0.6795 1.0
H H8 4 0.3282 0.2010 0.0077 1.0
H H9 4 0.3430 0.0310 0.0605 1.0
H H10 4 0.3766 0.0410 0.5952 1.0
H H11 4 0.4030 0.7240 0.9916 1.0
H H12 4 0.4280 0.1650 0.7705 1.0
H H13 4 0.4820 0.2150 0.6293 1.0
C C14 4 0.0877 0.7405 0.0696 1.0
C C15 4 0.0952 0.6692 0.8599 1.0
C C16 4 0.1607 0.7234 0.1540 1.0
C C17 4 0.2461 0.6819 0.8958 1.0
C C18 4 0.2538 0.1790 0.8493 1.0
C C19 4 0.3639 0.2315 0.6708 1.0
C C20 4 0.3967 0.1877 0.6112 1.0
C C21 4 0.4054 0.1996 0.8976 1.0
N N22 4 0.1028 0.6242 0.6834 1.0
N N23 4 0.3166 0.1702 0.0458 1.0
O O24 4 0.0262 0.2082 0.9671 1.0
O O25 4 0.0341 0.6346 0.7907 1.0
O O26 4 0.0445 0.6967 0.8981 1.0
O O27 4 0.1633 0.6903 0.0433 1.0
O O28 4 0.1883 0.1753 0.8789 1.0
O O29 4 0.2088 0.1655 0.7780 1.0
O O30 4 0.2759 0.1496 0.1606 1.0
O O31 4 0.2943 0.6778 0.8568 1.0
O O32 4 0.3085 0.7002 0.9683 1.0
O O33 4 0.4409 0.1231 0.7328 1.0
O O34 4 0.4484 0.2418 0.9656 1.0
O O35 4 0.4718 0.1718 0.8679 1.0
]
|
[0.727,0.406,0.678,0.513,0.24,0.594,0.683,0.394,0.562,0.738,0.793,0.48,0.908,0.504,0.895,0.878,0.553,0.589,0.38,0.205,1.0,0.888,0.863,0.823,0.755,0.652,0.623,0.541,0.501,0.485,0.463,0.448,0.433,0.431,0.431,0.427,0.424,0.42,0.411,0.409]
|
COD
|
2021049
|
C6H8N4
|
data_[H32C24N16]
loop_
_atom_type_symbol
_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 [6.9312]
_cell_length_b [14.6542]
_cell_length_c [7.1239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N2]
_chemical_formula_sum '[H32 C24 N16]'
_cell_volume [660.9695]
_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 0.0483 0.6501 0.8443 1.0
H H1 4 0.1140 0.5417 0.1920 1.0
H H2 4 0.1754 0.7039 0.3598 1.0
H H3 4 0.1871 0.5194 0.6607 1.0
H H4 4 0.2790 0.0357 0.7090 1.0
H H5 4 0.3859 0.5577 0.6253 1.0
H H6 4 0.3955 0.5505 0.8531 1.0
H H7 4 0.4908 0.7481 0.7561 1.0
C C8 4 0.0318 0.7121 0.3378 1.0
C C9 4 0.0440 0.2002 0.6717 1.0
C C10 4 0.2902 0.1529 0.2117 1.0
C C11 4 0.3417 0.5219 0.7171 1.0
C C12 4 0.3659 0.2430 0.2222 1.0
C C13 4 0.4282 0.0731 0.2355 1.0
N N14 4 0.0889 0.1381 0.1827 1.0
N N15 4 0.2354 0.5235 0.1836 1.0
N N16 4 0.2459 0.1841 0.7030 1.0
N N17 4 0.3768 0.5925 0.2253 1.0
]
|
[0.202,0.397,0.476,0.496,0.902,0.916,0.762,0.551,0.675,0.311,0.731,0.911,0.206,0.319,0.444,0.44,0.632,0.711,0.528,0.483,1.0,0.623,0.609,0.483,0.479,0.377,0.312,0.312,0.275,0.272,0.266,0.25,0.244,0.239,0.234,0.23,0.214,0.204,0.199,0.198]
|
COD
|
2205705
|
C10H11N5O10
|
data_[H22C20N10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.3670]
_cell_length_b [5.1611]
_cell_length_c [13.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H11C10(NO2)5]
_chemical_formula_sum '[H22 C20 N10 O20]'
_cell_volume [700.8927]
_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 0.0267 0.7850 0.7293 1.0
H H1 2 0.0309 0.0299 0.3006 1.0
H H2 2 0.0557 0.3497 0.5267 1.0
H H3 2 0.1066 0.2042 0.6258 1.0
H H4 2 0.1672 0.8625 0.9467 1.0
H H5 2 0.2307 0.6720 0.3542 1.0
H H6 2 0.2406 0.1320 0.4890 1.0
H H7 2 0.3360 0.1013 0.6474 1.0
H H8 2 0.3673 0.3757 0.6505 1.0
H H9 2 0.4217 0.4113 0.0404 1.0
H H10 2 0.4303 0.2053 0.5804 1.0
C C11 2 0.1249 0.3442 0.5795 1.0
C C12 2 0.1279 0.5968 0.6373 1.0
C C13 2 0.2018 0.8732 0.0993 1.0
C C14 2 0.2128 0.9488 0.9995 1.0
C C15 2 0.2521 0.2887 0.5307 1.0
C C16 2 0.2696 0.9964 0.1854 1.0
C C17 2 0.2924 0.1541 0.9788 1.0
C C18 2 0.2958 0.5048 0.4623 1.0
C C19 2 0.3585 0.1914 0.1537 1.0
C C20 2 0.3670 0.2754 0.0554 1.0
N N21 2 0.0297 0.6426 0.6955 1.0
N N22 2 0.1133 0.6617 0.1150 1.0
N N23 2 0.2916 0.2570 0.8756 1.0
N N24 2 0.3569 0.2376 0.6102 1.0
N N25 2 0.4444 0.3191 0.2304 1.0
O O26 2 0.0726 0.6294 0.2003 1.0
O O27 2 0.0814 0.5232 0.0428 1.0
O O28 2 0.2019 0.5766 0.3975 1.0
O O29 2 0.2164 0.7492 0.6290 1.0
O O30 2 0.2297 0.1383 0.8083 1.0
O O31 2 0.2536 0.9525 0.2777 1.0
O O32 2 0.3512 0.4553 0.8609 1.0
O O33 2 0.4043 0.5882 0.4662 1.0
O O34 2 0.4750 0.5442 0.2140 1.0
O O35 2 0.4833 0.1994 0.3053 1.0
]
|
[0.416,0.6,0.398,0.407,0.613,0.841,0.323,0.265,0.386,0.606,0.228,0.362,0.297,0.632,0.25,0.228,0.833,0.19,0.428,0.464,1.0,0.889,0.827,0.763,0.638,0.58,0.578,0.556,0.492,0.481,0.377,0.36,0.357,0.348,0.34,0.33,0.324,0.314,0.308,0.296]
|
COD
|
2221646
|
C52H42Br4Cu3N6O13S2
|
data_[Cu3H42C52S2Br4N6O13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [10.0310]
_cell_length_b [11.4800]
_cell_length_c [12.9130]
_cell_angle_alpha [73.1300]
_cell_angle_beta [78.5800]
_cell_angle_gamma [75.2400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3H42C52S2Br4N6O13]
_chemical_formula_sum '[Cu3 H42 C52 S2 Br4 N6 O13]'
_cell_volume [1363.6352]
_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 0.1664 0.0100 0.2393 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0587 0.3431 0.3891 0.5
H H3 2 0.0750 0.7571 0.0762 1.0
H H4 2 0.1040 0.8139 0.7071 1.0
H H5 2 0.1090 0.5212 0.5143 1.0
H H6 2 0.1294 0.1312 0.8493 1.0
H H7 2 0.1361 0.0541 0.5181 1.0
H H8 2 0.1452 0.3519 0.2875 0.5
H H9 2 0.1517 0.7245 0.4816 1.0
H H10 2 0.1547 0.4741 0.6694 1.0
H H11 2 0.1554 0.4079 0.8578 1.0
H H12 2 0.2284 0.4991 0.4186 1.0
H H13 2 0.2551 0.7010 0.3781 1.0
H H14 2 0.2616 0.6512 0.9869 1.0
H H15 2 0.2822 0.6770 0.8035 1.0
H H16 2 0.3079 0.9415 0.6208 1.0
H H17 2 0.3363 0.0089 0.7959 1.0
H H18 2 0.3482 0.2657 0.5049 1.0
H H19 2 0.3799 0.5704 0.1724 1.0
H H20 2 0.4047 0.8760 0.1023 1.0
H H21 2 0.4317 0.2171 0.6691 1.0
H H22 2 0.4750 0.8777 0.9219 1.0
H H23 2 0.4903 0.3812 0.9939 1.0
C C24 2 0.0231 0.1459 0.0577 1.0
C C25 2 0.0822 0.7691 0.0011 1.0
C C26 2 0.0981 0.8043 0.7818 1.0
C C27 2 0.1483 0.0735 0.0102 1.0
C C28 2 0.1708 0.6813 0.4242 1.0
C C29 2 0.1759 0.0241 0.4569 1.0
C C30 2 0.1860 0.0791 0.9006 1.0
C C31 2 0.1923 0.7062 0.9479 1.0
C C32 2 0.1956 0.5436 0.4753 1.0
C C33 2 0.2050 0.7208 0.8396 1.0
C C34 2 0.2482 0.4121 0.8509 1.0
C C35 2 0.2491 0.4750 0.6544 1.0
C C36 2 0.3051 0.9405 0.4636 1.0
C C37 2 0.3088 0.0058 0.8696 1.0
C C38 2 0.3108 0.3899 0.9436 1.0
C C39 2 0.3250 0.4410 0.7469 1.0
C C40 2 0.3483 0.9282 0.0509 1.0
C C41 2 0.3588 0.9097 0.5629 1.0
C C42 2 0.3833 0.8923 0.3751 1.0
C C43 2 0.3919 0.9284 0.9434 1.0
C C44 2 0.4354 0.2141 0.5137 1.0
C C45 2 0.4491 0.3968 0.9313 1.0
C C46 2 0.4641 0.4487 0.7348 1.0
C C47 2 0.4723 0.5747 0.1675 1.0
C C48 2 0.4849 0.1854 0.6119 1.0
C C49 2 0.4862 0.8328 0.5734 1.0
S S50 2 0.0325 0.7374 0.3456 1.0
Br Br51 2 0.2059 0.3595 0.0849 1.0
Br Br52 2 0.4358 0.2175 0.2919 1.0
N N53 2 0.0114 0.1303 0.1664 1.0
N N54 2 0.2317 0.9972 0.0858 1.0
N N55 2 0.3009 0.5065 0.5526 1.0
O O56 2 0.0319 0.8680 0.2953 1.0
O O57 2 0.0575 0.6616 0.2703 1.0
O O58 2 0.0713 0.3788 0.3225 0.5
O O59 2 0.0917 0.2777 0.5783 1.0
O O60 2 0.1069 0.0634 0.3756 1.0
O O61 2 0.3395 0.9154 0.2812 1.0
O O62 2 0.4587 0.5240 0.3578 1.0
]
|
[0.26,0.308,0.267,0.281,0.446,0.245,0.21,0.315,0.138,0.468,0.167,0.164,0.502,0.59,0.277,0.214,0.354,0.278,0.341,0.293,1.0,0.792,0.286,0.243,0.227,0.218,0.215,0.21,0.203,0.199,0.194,0.19,0.175,0.168,0.167,0.163,0.154,0.149,0.14,0.138]
|
COD
|
2020937
|
C27H28N6O6Pt
|
data_[H56Pt2C54N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2640]
_cell_length_b [12.0660]
_cell_length_c [13.3820]
_cell_angle_alpha [98.7061]
_cell_angle_beta [110.5915]
_cell_angle_gamma [113.5911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28PtC27(NO)6]
_chemical_formula_sum '[H56 Pt2 C54 N12 O12]'
_cell_volume [1336.7920]
_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 0.0016 0.7705 0.5921 1.0
H H1 2 0.0612 0.2246 0.0205 1.0
H H2 2 0.0661 0.1877 0.5775 1.0
H H3 2 0.0665 0.6646 0.0388 1.0
H H4 2 0.0858 0.5315 0.6168 1.0
H H5 2 0.1058 0.6281 0.7866 1.0
H H6 2 0.1186 0.6792 0.4991 1.0
H H7 2 0.1386 0.6799 0.9505 1.0
H H8 2 0.1470 0.9733 0.0449 1.0
H H9 2 0.1486 0.3892 0.9483 1.0
H H10 2 0.1885 0.0027 0.8499 1.0
H H11 2 0.2117 0.8971 0.8040 1.0
H H12 2 0.2278 0.8936 0.0998 1.0
H H13 2 0.2325 0.0962 0.6218 1.0
H H14 2 0.2626 0.1017 0.3302 1.0
H H15 2 0.2866 0.4371 0.6572 1.0
H H16 2 0.3041 0.7924 0.4441 1.0
H H17 2 0.3072 0.4633 0.3708 1.0
H H18 2 0.3186 0.8762 0.9663 1.0
H H19 2 0.3252 0.2152 0.1542 1.0
H H20 2 0.3295 0.0516 0.4955 1.0
H H21 2 0.3550 0.5013 0.9093 1.0
H H22 2 0.3653 0.0245 0.0104 1.0
H H23 2 0.4102 0.6418 0.7913 1.0
H H24 2 0.4160 0.8029 0.3094 1.0
H H25 2 0.4312 0.3862 0.5733 1.0
H H26 2 0.4453 0.2862 0.9725 1.0
H H27 2 0.4530 0.1884 0.8156 1.0
Pt Pt28 2 0.0584 0.2022 0.2051 1.0
C C29 2 0.0092 0.4857 0.6404 1.0
C C30 2 0.0202 0.5437 0.7406 1.0
C C31 2 0.0433 0.6667 0.9609 1.0
C C32 2 0.0678 0.1940 0.4267 1.0
C C33 2 0.0948 0.4622 0.1223 1.0
C C34 2 0.0950 0.5203 0.2220 1.0
C C35 2 0.1065 0.1686 0.5273 1.0
C C36 2 0.1134 0.6406 0.4294 1.0
C C37 2 0.1712 0.9032 0.0275 1.0
C C38 2 0.2047 0.1151 0.5534 1.0
C C39 2 0.2200 0.6500 0.2933 1.0
C C40 2 0.2204 0.5293 0.0956 1.0
C C41 2 0.2217 0.1185 0.3808 1.0
C C42 2 0.2232 0.7067 0.3972 1.0
C C43 2 0.2290 0.4740 0.9979 1.0
C C44 2 0.2624 0.0892 0.4791 1.0
C C45 2 0.2749 0.9357 0.9686 1.0
C C46 2 0.3374 0.7163 0.2636 1.0
C C47 2 0.3428 0.6585 0.1676 1.0
C C48 2 0.3507 0.5409 0.9742 1.0
C C49 2 0.3650 0.4429 0.3362 1.0
C C50 2 0.3755 0.2974 0.2099 1.0
C C51 2 0.3940 0.4979 0.6784 1.0
C C52 2 0.4666 0.7256 0.1380 1.0
C C53 2 0.4675 0.6178 0.7583 1.0
C C54 2 0.4709 0.6684 0.0452 1.0
C C55 2 0.4795 0.4676 0.6296 1.0
N N56 2 0.0188 0.7798 0.9518 1.0
N N57 2 0.0838 0.1557 0.8333 1.0
N N58 2 0.1247 0.1704 0.3551 1.0
N N59 2 0.1767 0.9241 0.8512 1.0
N N60 2 0.2911 0.3271 0.2554 1.0
N N61 2 0.4077 0.8965 0.7181 1.0
O O62 2 0.0227 0.8140 0.1959 1.0
O O63 2 0.1311 0.1237 0.7658 1.0
O O64 2 0.1453 0.1555 0.9342 1.0
O O65 2 0.3162 0.9322 0.6682 1.0
O O66 2 0.3784 0.8410 0.7842 1.0
O O67 2 0.4757 0.0869 0.2963 1.0
]
|
[0.484,0.443,0.488,0.366,0.51,0.401,0.53,0.424,0.375,0.454,0.507,0.478,0.581,0.446,0.488,0.519,0.369,0.556,0.55,0.737,1.0,1.0,0.983,0.975,0.942,0.941,0.926,0.91,0.9,0.891,0.885,0.87,0.849,0.841,0.833,0.832,0.815,0.812,0.811,0.81]
|
COD
|
2202190
|
C3H9NO3S
|
data_[H36C12S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4924]
_cell_length_b [9.0610]
_cell_length_c [11.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C3SNO3]
_chemical_formula_sum '[H36 C12 S4 N4 O12]'
_cell_volume [593.7657]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0178 0.3647 0.8844 1.0
H H1 4 0.0330 0.6391 0.9162 1.0
H H2 4 0.0340 0.7692 0.3417 1.0
H H3 4 0.0443 0.5052 0.3933 1.0
H H4 4 0.2062 0.4812 0.3059 1.0
H H5 4 0.2063 0.6080 0.0161 1.0
H H6 4 0.2107 0.3326 0.9762 1.0
H H7 4 0.2137 0.2853 0.4213 1.0
H H8 4 0.2272 0.7373 0.2501 1.0
C C9 4 0.1876 0.3571 0.8995 1.0
C C10 4 0.1983 0.6270 0.9377 1.0
C C11 4 0.2037 0.7625 0.3268 1.0
S S12 4 0.1589 0.0631 0.8531 1.0
N N13 4 0.1945 0.4987 0.3757 1.0
O O14 4 0.1015 0.5814 0.6697 1.0
O O15 4 0.2028 0.0305 0.9710 1.0
O O16 4 0.2224 0.0385 0.2765 1.0
]
|
[0.233,0.165,0.48,0.565,0.362,0.68,0.376,0.845,0.999,0.994,0.768,0.434,0.56,0.6,0.372,0.495,0.415,0.606,0.838,0.734,1.0,0.879,0.479,0.276,0.252,0.217,0.208,0.205,0.199,0.192,0.165,0.162,0.16,0.157,0.151,0.148,0.148,0.128,0.118,0.116]
|
COD
|
2215930
|
C16H21N3OS2
|
data_[H84C64S8N12O4]
loop_
_atom_type_symbol
_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 [12.9585]
_cell_length_b [8.8470]
_cell_length_c [17.9172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C16S2N3O]
_chemical_formula_sum '[H84 C64 S8 N12 O4]'
_cell_volume [1684.2738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0221 0.5076 0.1444 1.0
H H1 4 0.0265 0.1516 0.0149 1.0
H H2 4 0.0610 0.1863 0.5581 1.0
H H3 4 0.0828 0.7432 0.3039 1.0
H H4 4 0.1353 0.1420 0.1735 1.0
H H5 4 0.1393 0.5519 0.4673 1.0
H H6 4 0.1396 0.2398 0.0262 1.0
H H7 4 0.1451 0.6635 0.2608 1.0
H H8 4 0.2145 0.6991 0.5182 1.0
H H9 4 0.2668 0.1514 0.7135 1.0
H H10 4 0.2669 0.5869 0.4797 1.0
H H11 4 0.2969 0.0960 0.0815 1.0
H H12 4 0.3445 0.2382 0.6849 1.0
H H13 4 0.3453 0.2055 0.2682 1.0
H H14 4 0.3784 0.5531 0.0803 1.0
H H15 4 0.3785 0.1331 0.9260 1.0
H H16 4 0.4303 0.6650 0.6755 1.0
H H17 4 0.4374 0.7178 0.4450 1.0
H H18 4 0.4385 0.5728 0.8685 1.0
H H19 4 0.4669 0.5023 0.7177 1.0
H H20 4 0.4728 0.5428 0.6350 1.0
C C21 4 0.0522 0.0577 0.3743 1.0
C C22 4 0.0821 0.7371 0.2496 1.0
C C23 4 0.0943 0.2205 0.0528 1.0
C C24 4 0.1470 0.2364 0.8455 1.0
C C25 4 0.1825 0.1516 0.1463 1.0
C C26 4 0.2022 0.6253 0.6747 1.0
C C27 4 0.2218 0.5946 0.5073 1.0
C C28 4 0.2641 0.0802 0.4704 1.0
C C29 4 0.2649 0.2078 0.4249 1.0
C C30 4 0.2927 0.5091 0.5971 1.0
C C31 4 0.2950 0.2490 0.7089 1.0
C C32 4 0.3776 0.0311 0.5489 1.0
C C33 4 0.3778 0.2173 0.9568 1.0
C C34 4 0.4281 0.5594 0.6623 1.0
C C35 4 0.4867 0.1063 0.5794 1.0
C C36 4 0.4873 0.2321 0.5335 1.0
S S37 4 0.1234 0.5816 0.7286 1.0
S S38 4 0.2430 0.6985 0.1718 1.0
N N39 4 0.0415 0.1853 0.3263 1.0
N N40 4 0.1543 0.0016 0.4421 1.0
N N41 4 0.2226 0.5036 0.6407 1.0
O O42 4 0.1361 0.1290 0.7987 1.0
]
|
[0.23,0.316,0.474,0.249,0.578,0.279,0.383,0.356,0.261,0.395,0.372,0.578,0.272,0.157,0.294,0.23,0.166,0.33,0.377,0.343,1.0,0.492,0.413,0.389,0.38,0.376,0.33,0.321,0.31,0.298,0.274,0.262,0.259,0.258,0.251,0.248,0.237,0.225,0.222,0.221]
|
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