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
|
2108952
|
C15H12
|
data_[H48C60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7850]
_cell_length_b [14.1121]
_cell_length_c [7.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H48 C60]'
_cell_volume [980.0309]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0480 0.5514 0.3895 1.0
H H1 4 0.0929 0.6955 0.7842 1.0
H H2 4 0.1326 0.2033 0.9198 1.0
H H3 4 0.1878 0.5173 0.7276 1.0
H H4 4 0.2236 0.0847 0.1644 1.0
H H5 4 0.3026 0.5823 0.4477 1.0
H H6 4 0.3225 0.6945 0.9935 1.0
H H7 4 0.3327 0.0373 0.3096 1.0
H H8 4 0.3936 0.1880 0.9762 1.0
H H9 4 0.4295 0.0767 0.5233 1.0
H H10 4 0.4402 0.6549 0.2500 1.0
H H11 4 0.4578 0.6250 0.7196 1.0
C C12 4 0.0223 0.6035 0.1456 1.0
C C13 4 0.0370 0.6691 0.8652 1.0
C C14 4 0.1010 0.5798 0.3079 1.0
C C15 4 0.1100 0.6462 0.0245 1.0
C C16 4 0.1200 0.1526 0.6739 1.0
C C17 4 0.1345 0.0861 0.3910 1.0
C C18 4 0.1906 0.1795 0.8383 1.0
C C19 4 0.2089 0.1117 0.5529 1.0
C C20 4 0.2282 0.0439 0.2613 1.0
C C21 4 0.2530 0.5987 0.3424 1.0
C C22 4 0.2660 0.6651 0.0712 1.0
C C23 4 0.3366 0.6421 0.2233 1.0
C C24 4 0.3460 0.1690 0.8713 1.0
C C25 4 0.3690 0.1028 0.6003 1.0
C C26 4 0.4369 0.1309 0.7538 1.0
]
|
[0.459,0.469,0.465,0.994,0.307,0.858,0.878,0.384,0.417,0.444,0.586,0.63,0.571,0.499,0.847,0.589,0.275,0.333,0.379,0.712,1.0,0.473,0.286,0.125,0.124,0.122,0.093,0.085,0.054,0.05,0.044,0.042,0.042,0.039,0.039,0.037,0.036,0.036,0.034,0.032]
|
COD
|
2011798
|
C12H12O3
|
data_[H48C48O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0008]
_cell_length_b [10.5790]
_cell_length_c [13.0443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H48 C48 O12]'
_cell_volume [1033.5353]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0560 0.7410 0.3070 1.0
H H1 4 0.0834 0.1798 0.1487 1.0
H H2 4 0.1278 0.5670 0.0182 1.0
H H3 4 0.1434 0.1326 0.3840 1.0
H H4 4 0.1824 0.5600 0.4984 1.0
H H5 4 0.2650 0.0850 0.3200 1.0
H H6 4 0.3097 0.2009 0.7796 1.0
H H7 4 0.3699 0.5858 0.6761 1.0
H H8 4 0.4068 0.7493 0.3343 1.0
H H9 4 0.4206 0.5654 0.2414 1.0
H H10 4 0.4218 0.1038 0.5117 1.0
H H11 4 0.4885 0.6794 0.0585 1.0
C C12 4 0.0331 0.1368 0.6045 1.0
C C13 4 0.0563 0.2447 0.6821 1.0
C C14 4 0.1566 0.1225 0.8578 1.0
C C15 4 0.2010 0.2261 0.7926 1.0
C C16 4 0.2440 0.1546 0.3624 1.0
C C17 4 0.2658 0.0023 0.0319 1.0
C C18 4 0.2753 0.1107 0.9737 1.0
C C19 4 0.3778 0.5134 0.6377 1.0
C C20 4 0.3976 0.2057 0.0237 1.0
C C21 4 0.4071 0.1754 0.4629 1.0
C C22 4 0.4897 0.6872 0.3691 1.0
C C23 4 0.4988 0.5772 0.3128 1.0
O O24 4 0.0285 0.0534 0.8175 1.0
O O25 4 0.1228 0.6340 0.9746 1.0
O O26 4 0.1497 0.0603 0.6107 1.0
]
|
[0.273,0.304,0.161,0.226,0.417,0.252,0.298,0.494,0.318,0.502,0.264,0.451,0.445,0.548,0.56,0.257,0.158,0.42,0.256,0.292,1.0,0.527,0.461,0.394,0.357,0.327,0.295,0.202,0.193,0.192,0.182,0.182,0.166,0.161,0.154,0.149,0.124,0.124,0.113,0.11]
|
COD
|
2014884
|
C12H11F3O2
|
data_[H44C48O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4499]
_cell_length_b [12.0228]
_cell_length_c [11.6047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12O2F3]
_chemical_formula_sum '[H44 C48 O8 F12]'
_cell_volume [988.0840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0041 0.6822 0.7343 1.0
H H1 4 0.0630 0.6970 0.5346 1.0
H H2 4 0.1190 0.5250 0.4310 1.0
H H3 4 0.2573 0.1534 0.6529 1.0
H H4 4 0.2749 0.6931 0.3259 1.0
H H5 4 0.3335 0.6780 0.1281 1.0
H H6 4 0.3365 0.2199 0.1671 1.0
H H7 4 0.4078 0.1948 0.8761 1.0
H H8 4 0.4632 0.0010 0.8330 1.0
H H9 4 0.4809 0.0138 0.3584 1.0
H H10 4 0.4945 0.6688 0.9534 1.0
C C11 4 0.1113 0.0186 0.3505 1.0
C C12 4 0.1307 0.6592 0.7299 1.0
C C13 4 0.1672 0.6680 0.6051 1.0
C C14 4 0.1957 0.5383 0.7655 1.0
C C15 4 0.2495 0.5534 0.5927 1.0
C C16 4 0.3008 0.7364 0.7883 1.0
C C17 4 0.3380 0.7458 0.6635 1.0
C C18 4 0.3707 0.2008 0.6837 1.0
C C19 4 0.4128 0.5491 0.8068 1.0
C C20 4 0.4494 0.5587 0.6811 1.0
C C21 4 0.4673 0.6647 0.8635 1.0
C C22 4 0.4787 0.1786 0.8176 1.0
O O23 4 0.1485 0.0220 0.1539 1.0
O O24 4 0.2366 0.5140 0.4795 1.0
F F25 4 0.0776 0.5251 0.1929 1.0
F F26 4 0.1531 0.5376 0.9555 1.0
F F27 4 0.1739 0.1225 0.3775 1.0
]
|
[0.204,0.423,0.36,0.164,0.259,0.206,0.617,0.438,0.459,0.196,0.514,0.162,0.55,0.519,0.33,0.599,0.333,0.752,0.523,0.414,1.0,0.957,0.817,0.797,0.773,0.734,0.684,0.575,0.534,0.504,0.489,0.41,0.391,0.372,0.35,0.347,0.33,0.321,0.321,0.306]
|
COD
|
2223185
|
C18H18N2O3
|
data_[H72C72N8O12]
loop_
_atom_type_symbol
_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 [9.1402]
_cell_length_b [11.2446]
_cell_length_c [15.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H18C18N2O3]
_chemical_formula_sum '[H72 C72 N8 O12]'
_cell_volume [1572.6819]
_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 0.0047 0.7054 0.6181 1.0
H H1 2 0.0115 0.1337 0.2340 1.0
H H2 2 0.0401 0.8288 0.5750 1.0
H H3 2 0.0563 0.9879 0.3406 1.0
H H4 2 0.0587 0.3566 0.5927 1.0
H H5 2 0.0636 0.6275 0.3874 1.0
H H6 2 0.0669 0.8971 0.0455 1.0
H H7 2 0.0710 0.6190 0.0530 1.0
H H8 2 0.1056 0.4624 0.1365 1.0
H H9 2 0.1207 0.1346 0.5166 1.0
H H10 2 0.1418 0.8325 0.8149 1.0
H H11 2 0.1496 0.2481 0.6447 1.0
H H12 2 0.1657 0.6022 0.5432 1.0
H H13 2 0.1820 0.0464 0.8269 1.0
H H14 2 0.1911 0.2603 0.4984 1.0
H H15 2 0.2132 0.2687 0.8728 1.0
H H16 2 0.2263 0.8250 0.4665 1.0
H H17 2 0.2319 0.3385 0.0203 1.0
H H18 2 0.2534 0.1983 0.0116 1.0
H H19 2 0.2567 0.7105 0.5954 1.0
H H20 2 0.2607 0.5132 0.3933 1.0
H H21 2 0.2833 0.3044 0.3594 1.0
H H22 2 0.2978 0.6996 0.4483 1.0
H H23 2 0.3265 0.3773 0.8991 1.0
H H24 2 0.3409 0.7121 0.9210 1.0
H H25 2 0.3491 0.6803 0.0749 1.0
H H26 2 0.3879 0.8164 0.0579 1.0
H H27 2 0.4030 0.1356 0.8946 1.0
H H28 2 0.4260 0.0810 0.5680 1.0
H H29 2 0.4290 0.2613 0.1250 1.0
H H30 2 0.4372 0.1000 0.2776 1.0
H H31 2 0.4641 0.9065 0.6842 1.0
H H32 2 0.4685 0.6172 0.9587 1.0
H H33 2 0.4793 0.3669 0.0684 1.0
H H34 2 0.4814 0.9696 0.1691 1.0
H H35 2 0.4909 0.3398 0.5383 1.0
C C36 2 0.0173 0.6217 0.9383 1.0
C C37 2 0.0277 0.7422 0.5646 1.0
C C38 2 0.0290 0.0279 0.1289 1.0
C C39 2 0.0299 0.0543 0.2180 1.0
C C40 2 0.0563 0.9688 0.2813 1.0
C C41 2 0.0629 0.9149 0.1045 1.0
C C42 2 0.0670 0.2689 0.5958 1.0
C C43 2 0.0788 0.7156 0.3880 1.0
C C44 2 0.0834 0.8530 0.2568 1.0
C C45 2 0.0913 0.8276 0.1692 1.0
C C46 2 0.1004 0.2210 0.5106 1.0
C C47 2 0.1327 0.6622 0.2394 1.0
C C48 2 0.1464 0.4501 0.1967 1.0
C C49 2 0.1669 0.5375 0.2578 1.0
C C50 2 0.1737 0.6900 0.5466 1.0
C C51 2 0.2072 0.7384 0.4609 1.0
C C52 2 0.2130 0.8754 0.7902 1.0
C C53 2 0.2317 0.4778 0.3373 1.0
C C54 2 0.2339 0.9920 0.7971 1.0
C C55 2 0.2435 0.3639 0.3181 1.0
C C56 2 0.2991 0.2766 0.0046 1.0
C C57 2 0.3093 0.2922 0.9103 1.0
C C58 2 0.3512 0.0199 0.7503 1.0
C C59 2 0.3900 0.9156 0.7186 1.0
C C60 2 0.4080 0.1373 0.7332 1.0
C C61 2 0.4231 0.7333 0.0559 1.0
C C62 2 0.4321 0.2198 0.8860 1.0
C C63 2 0.4380 0.7013 0.9614 1.0
C C64 2 0.4430 0.2838 0.0658 1.0
C C65 2 0.4442 0.0707 0.4453 1.0
C C66 2 0.4618 0.0195 0.2922 1.0
C C67 2 0.4698 0.2865 0.6616 1.0
C C68 2 0.4706 0.9824 0.3787 1.0
C C69 2 0.4767 0.3249 0.7470 1.0
C C70 2 0.4874 0.9436 0.2276 1.0
C C71 2 0.4959 0.3654 0.5968 1.0
N N72 2 0.1075 0.7453 0.3002 1.0
N N73 2 0.1229 0.7088 0.1609 1.0
N N74 2 0.4291 0.1685 0.6540 1.0
N N75 2 0.4370 0.2274 0.7918 1.0
O O76 2 0.0250 0.5807 0.0185 1.0
O O77 2 0.0456 0.7233 0.9222 1.0
O O78 2 0.1913 0.3434 0.2320 1.0
O O79 2 0.3079 0.8254 0.7429 1.0
O O80 2 0.4332 0.0223 0.5210 1.0
O O81 2 0.4362 0.1763 0.4316 1.0
]
|
[0.257,0.257,0.22,0.241,0.237,0.218,0.218,0.337,0.21,0.322,0.234,0.175,0.325,0.332,0.223,0.223,0.258,0.525,0.525,0.108,1.0,0.983,0.882,0.621,0.62,0.55,0.532,0.457,0.418,0.399,0.387,0.317,0.283,0.279,0.261,0.245,0.244,0.207,0.205,0.191]
|
COD
|
2007113
|
C16H28Cl3CoN4O3
|
data_[Co4H104C64N16Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3941]
_cell_length_b [10.5320]
_cell_length_c [26.6545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH26C16N4(ClO)3]
_chemical_formula_sum '[Co4 H104 C64 N16 Cl12 O12]'
_cell_volume [2000.0285]
_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 0.1298 0.0718 0.1380 1.0
H H1 4 0.0399 0.1953 0.5745 1.0
H H2 4 0.0465 0.7467 0.6755 1.0
H H3 4 0.0497 0.2026 0.0312 1.0
H H4 4 0.0613 0.0590 0.8215 1.0
H H5 4 0.0669 0.0567 0.2489 1.0
H H6 4 0.1017 0.7013 0.5979 1.0
H H7 4 0.1608 0.5803 0.7645 1.0
H H8 4 0.2077 0.5090 0.0785 1.0
H H9 4 0.2183 0.2490 0.4672 1.0
H H10 4 0.2208 0.5492 0.5442 1.0
H H11 4 0.2466 0.2056 0.2098 1.0
H H12 4 0.2517 0.7020 0.7078 1.0
H H13 4 0.2766 0.6697 0.0263 1.0
H H14 4 0.3035 0.7473 0.1306 1.0
H H15 4 0.3142 0.1560 0.6448 1.0
H H16 4 0.3146 0.2470 0.3606 1.0
H H17 4 0.3158 0.6227 0.9443 1.0
H H18 4 0.3761 0.1326 0.0373 1.0
H H19 4 0.3913 0.0909 0.2768 1.0
H H20 4 0.4054 0.5552 0.6493 1.0
H H21 4 0.4295 0.5202 0.7394 1.0
H H22 4 0.4368 0.5869 0.5690 1.0
H H23 4 0.4432 0.6307 0.3204 1.0
H H24 4 0.4606 0.7473 0.7857 1.0
H H25 4 0.4798 0.6148 0.4064 1.0
H H26 4 0.4908 0.1935 0.6236 1.0
C C27 4 0.1260 0.2375 0.5570 1.0
C C28 4 0.1449 0.6817 0.6776 1.0
C C29 4 0.1494 0.5085 0.7399 1.0
C C30 4 0.2017 0.1368 0.5273 1.0
C C31 4 0.2092 0.6848 0.6284 1.0
C C32 4 0.2225 0.0110 0.5451 1.0
C C33 4 0.2293 0.1638 0.4793 1.0
C C34 4 0.2644 0.5845 0.0140 1.0
C C35 4 0.2732 0.0679 0.4481 1.0
C C36 4 0.2888 0.5568 0.9656 1.0
C C37 4 0.3032 0.0991 0.3966 1.0
C C38 4 0.3332 0.5322 0.5734 1.0
C C39 4 0.3404 0.0470 0.2431 1.0
C C40 4 0.3876 0.1046 0.0735 1.0
C C41 4 0.3885 0.2280 0.6371 1.0
C C42 4 0.4700 0.1966 0.1859 1.0
N N43 4 0.0685 0.5535 0.6851 1.0
N N44 4 0.2647 0.1864 0.0971 1.0
N N45 4 0.2923 0.5600 0.6235 1.0
N N46 4 0.3087 0.1379 0.1994 1.0
Cl Cl47 4 0.0731 0.7179 0.3446 1.0
Cl Cl48 4 0.1088 0.5070 0.4306 1.0
Cl Cl49 4 0.3137 0.1453 0.7897 1.0
O O50 4 0.1379 0.5101 0.1770 1.0
O O51 4 0.3134 0.2227 0.3894 1.0
O O52 4 0.3194 0.0220 0.3649 1.0
]
|
[0.148,0.278,0.163,0.4,0.322,0.153,0.46,0.167,0.47,0.342,0.308,0.544,0.468,0.349,0.457,0.279,0.747,0.478,0.305,0.727,1.0,0.937,0.894,0.721,0.649,0.626,0.539,0.531,0.527,0.507,0.495,0.48,0.474,0.472,0.471,0.446,0.439,0.436,0.435,0.434]
|
COD
|
2217977
|
C12H12Cl2CoN2
|
data_[Co2H24C24N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3979]
_cell_length_b [8.8060]
_cell_length_c [14.0180]
_cell_angle_alpha [87.9880]
_cell_angle_beta [84.1650]
_cell_angle_gamma [84.4750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH12C12(NCl)2]
_chemical_formula_sum '[Co2 H24 C24 N4 Cl4]'
_cell_volume [659.5826]
_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 0.1151 0.4534 0.2525 1.0
H H1 2 0.0164 0.1303 0.9402 1.0
H H2 2 0.0657 0.7938 0.2656 1.0
H H3 2 0.1652 0.9304 0.8270 1.0
H H4 2 0.1746 0.9903 0.0680 1.0
H H5 2 0.2289 0.9824 0.3415 1.0
H H6 2 0.2547 0.0730 0.5176 1.0
H H7 2 0.2628 0.4058 0.0422 1.0
H H8 2 0.3053 0.3362 0.5438 1.0
H H9 2 0.3720 0.9477 0.5864 1.0
H H10 2 0.4527 0.7354 0.0565 1.0
H H11 2 0.4611 0.7858 0.7316 1.0
H H12 2 0.4851 0.5151 0.6200 1.0
C C13 2 0.0852 0.9406 0.0232 1.0
C C14 2 0.1924 0.7671 0.3050 1.0
C C15 2 0.2745 0.8507 0.9545 1.0
C C16 2 0.2815 0.8629 0.8552 1.0
C C17 2 0.2921 0.8813 0.3500 1.0
C C18 2 0.3784 0.3364 0.0692 1.0
C C19 2 0.4098 0.0307 0.5416 1.0
C C20 2 0.4336 0.3066 0.5819 1.0
C C21 2 0.4501 0.7480 0.9904 1.0
C C22 2 0.4565 0.5869 0.3719 1.0
C C23 2 0.4596 0.7756 0.7979 1.0
C C24 2 0.4816 0.8472 0.4067 1.0
N N25 2 0.2725 0.6194 0.3164 1.0
N N26 2 0.3692 0.3237 0.1647 1.0
Cl Cl27 2 0.0080 0.7064 0.6271 1.0
Cl Cl28 2 0.1490 0.4218 0.8431 1.0
]
|
[0.183,0.239,0.313,0.274,0.278,0.243,0.55,0.281,0.571,0.506,0.439,0.582,0.54,0.293,0.112,0.543,0.449,0.588,0.598,0.43,1.0,0.661,0.638,0.612,0.568,0.473,0.443,0.415,0.383,0.299,0.261,0.26,0.254,0.248,0.245,0.24,0.239,0.236,0.234,0.221]
|
COD
|
2011577
|
C40H67N2O6Tb
|
data_[Tb2H134C80N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [10.9465]
_cell_length_b [18.9720]
_cell_length_c [11.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TbH67C40(NO3)2]
_chemical_formula_sum '[Tb2 H134 C80 N4 O12]'
_cell_volume [2146.8893]
_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
[
Tb Tb0 2 0.2348 0.2501 0.1923 1.0
H H1 2 0.0074 0.6868 0.5448 1.0
H H2 2 0.0160 0.0738 0.9645 1.0
H H3 2 0.0166 0.7577 0.2826 1.0
H H4 2 0.0167 0.0164 0.0709 1.0
H H5 2 0.0196 0.6910 0.1951 1.0
H H6 2 0.0302 0.9710 0.7622 1.0
H H7 2 0.0406 0.9873 0.3394 1.0
H H8 2 0.0622 0.4992 0.5893 1.0
H H9 2 0.0647 0.5380 0.2721 1.0
H H10 2 0.0737 0.6217 0.4994 1.0
H H11 2 0.0818 0.1302 0.5548 1.0
H H12 2 0.0835 0.9038 0.0792 1.0
H H13 2 0.0866 0.3005 0.3966 1.0
H H14 2 0.0906 0.0091 0.4889 1.0
H H15 2 0.1056 0.3434 0.5958 1.0
H H16 2 0.1138 0.0082 0.9922 1.0
H H17 2 0.1144 0.5746 0.8206 1.0
H H18 2 0.1197 0.6545 0.7762 1.0
H H19 2 0.1231 0.4607 0.3129 1.0
H H20 2 0.1399 0.7059 0.3259 1.0
H H21 2 0.1456 0.4016 0.7851 1.0
H H22 2 0.1589 0.8615 0.2915 1.0
H H23 2 0.1691 0.8508 0.7770 1.0
H H24 2 0.1755 0.6889 0.0745 1.0
H H25 2 0.1884 0.3239 0.8400 1.0
H H26 2 0.1905 0.5936 0.7250 1.0
H H27 2 0.1921 0.8095 0.5723 1.0
H H28 2 0.2172 0.7729 0.8271 1.0
H H29 2 0.2216 0.5578 0.1574 1.0
H H30 2 0.2223 0.1039 0.8914 1.0
H H31 2 0.2248 0.5048 0.0459 1.0
H H32 2 0.2496 0.3911 0.9280 1.0
H H33 2 0.2539 0.0466 0.4415 1.0
H H34 2 0.2621 0.7370 0.6329 1.0
H H35 2 0.2621 0.8587 0.2190 1.0
H H36 2 0.2688 0.7551 0.0830 1.0
H H37 2 0.2806 0.4802 0.1940 1.0
H H38 2 0.2817 0.8096 0.3422 1.0
H H39 2 0.2890 0.8399 0.9099 1.0
H H40 2 0.2924 0.9237 0.6763 1.0
H H41 2 0.2933 0.1989 0.7731 1.0
H H42 2 0.2941 0.7051 0.2061 1.0
H H43 2 0.3053 0.0467 0.8467 1.0
H H44 2 0.3229 0.6003 0.4316 1.0
H H45 2 0.3286 0.0567 0.9971 1.0
H H46 2 0.3329 0.7909 0.5675 1.0
H H47 2 0.3735 0.1414 0.7256 1.0
H H48 2 0.3737 0.5234 0.6314 1.0
H H49 2 0.3908 0.6330 0.0460 1.0
H H50 2 0.3984 0.7170 0.9192 1.0
H H51 2 0.4051 0.6655 0.5119 1.0
H H52 2 0.4086 0.9225 0.8137 1.0
H H53 2 0.4263 0.9705 0.4573 1.0
H H54 2 0.4298 0.4845 0.4414 1.0
H H55 2 0.4318 0.5781 0.9572 1.0
H H56 2 0.4362 0.9007 0.6858 1.0
H H57 2 0.4382 0.5931 0.7093 1.0
H H58 2 0.4406 0.6325 0.3951 1.0
H H59 2 0.4455 0.2105 0.8005 1.0
H H60 2 0.4465 0.0187 0.5817 1.0
H H61 2 0.4497 0.4102 0.9562 1.0
H H62 2 0.4633 0.3034 0.4787 1.0
H H63 2 0.4648 0.5616 0.1074 1.0
H H64 2 0.4796 0.0214 0.2676 1.0
H H65 2 0.4948 0.9126 0.1597 1.0
H H66 2 0.4966 0.3391 0.9080 1.0
H H67 2 0.4973 0.3476 0.6806 1.0
C C68 2 0.0020 0.1369 0.4794 1.0
C C69 2 0.0100 0.0932 0.3666 1.0
C C70 2 0.0207 0.0152 0.4048 1.0
C C71 2 0.0212 0.8727 0.0228 1.0
C C72 2 0.0267 0.0237 0.9871 1.0
C C73 2 0.0301 0.8011 0.0536 1.0
C C74 2 0.0570 0.4883 0.2466 1.0
C C75 2 0.0725 0.7278 0.2518 1.0
C C76 2 0.0742 0.4011 0.0861 1.0
C C77 2 0.0775 0.4806 0.1174 1.0
C C78 2 0.1148 0.6050 0.7491 1.0
C C79 2 0.1283 0.1201 0.3355 1.0
C C80 2 0.1374 0.7727 0.1765 1.0
C C81 2 0.1719 0.3099 0.4561 1.0
C C82 2 0.1818 0.3356 0.5753 1.0
C C83 2 0.2135 0.5084 0.1298 1.0
C C84 2 0.2172 0.8308 0.2653 1.0
C C85 2 0.2182 0.3725 0.8395 1.0
C C86 2 0.2270 0.7263 0.1309 1.0
C C87 2 0.2454 0.8215 0.8223 1.0
C C88 2 0.2496 0.0874 0.3903 1.0
C C89 2 0.2762 0.7869 0.6188 1.0
C C90 2 0.3059 0.3503 0.6669 1.0
C C91 2 0.3077 0.0810 0.9139 1.0
C C92 2 0.3404 0.8232 0.7484 1.0
C C93 2 0.3651 0.1100 0.3757 1.0
C C94 2 0.3722 0.8992 0.7294 1.0
C C95 2 0.3779 0.1753 0.7940 1.0
C C96 2 0.3895 0.3116 0.5031 1.0
C C97 2 0.4098 0.6218 0.4662 1.0
C C98 2 0.4107 0.3378 0.6245 1.0
C C99 2 0.4112 0.1917 0.0247 1.0
C C100 2 0.4114 0.1362 0.9241 1.0
C C101 2 0.4544 0.3849 0.8807 1.0
C C102 2 0.4549 0.5503 0.6680 1.0
C C103 2 0.4572 0.5989 0.0438 1.0
C C104 2 0.4695 0.7828 0.8165 1.0
C C105 2 0.4767 0.7290 0.9054 1.0
C C106 2 0.4835 0.0052 0.5162 1.0
C C107 2 0.4950 0.0704 0.4393 1.0
N N108 2 0.2711 0.2969 0.4166 1.0
N N109 2 0.3236 0.3741 0.7883 1.0
O O110 2 0.0450 0.2548 0.0150 1.0
O O111 2 0.1082 0.1741 0.2622 1.0
O O112 2 0.1643 0.3651 0.1658 1.0
O O113 2 0.3003 0.2035 0.0347 1.0
O O114 2 0.3726 0.1638 0.3102 1.0
O O115 2 0.4348 0.3011 0.2167 1.0
]
|
[0.219,0.366,0.317,0.434,0.218,0.188,0.248,0.108,0.656,0.443,0.208,0.489,0.33,0.652,0.264,0.359,0.88,0.767,0.489,0.933,1.0,0.753,0.733,0.703,0.702,0.655,0.592,0.533,0.519,0.492,0.487,0.468,0.455,0.444,0.435,0.434,0.427,0.422,0.408,0.405]
|
COD
|
2018887
|
C26H18BrN3O2Zn
|
data_[Zn4H72C104Br4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0460]
_cell_length_b [10.2760]
_cell_length_c [18.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH18C26BrN3O2]
_chemical_formula_sum '[Zn4 H72 C104 Br4 N12 O8]'
_cell_volume [2251.8553]
_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 0.2139 0.0348 0.8176 1.0
H H1 4 0.0239 0.0002 0.3192 1.0
H H2 4 0.0411 0.1603 0.9539 1.0
H H3 4 0.0529 0.6133 0.6804 1.0
H H4 4 0.1251 0.5523 0.9512 1.0
H H5 4 0.1413 0.2349 0.0671 1.0
H H6 4 0.1973 0.5734 0.0741 1.0
H H7 4 0.2172 0.7238 0.7612 1.0
H H8 4 0.2287 0.5335 0.5902 1.0
H H9 4 0.2315 0.2124 0.6987 1.0
H H10 4 0.3124 0.5827 0.5091 1.0
H H11 4 0.3260 0.5287 0.8964 1.0
H H12 4 0.3354 0.0461 0.2185 1.0
H H13 4 0.3599 0.2368 0.0437 1.0
H H14 4 0.3829 0.6743 0.0004 1.0
H H15 4 0.3975 0.7207 0.1333 1.0
H H16 4 0.4191 0.1180 0.6485 1.0
H H17 4 0.4779 0.1644 0.3294 1.0
H H18 4 0.4930 0.0656 0.9463 1.0
C C19 4 0.0055 0.6661 0.9595 1.0
C C20 4 0.0096 0.0550 0.6579 1.0
C C21 4 0.0254 0.7052 0.5784 1.0
C C22 4 0.0519 0.5859 0.9223 1.0
C C23 4 0.0671 0.7000 0.0453 1.0
C C24 4 0.0818 0.6768 0.6589 1.0
C C25 4 0.1046 0.2119 0.5886 1.0
C C26 4 0.1589 0.1784 0.6680 1.0
C C27 4 0.1676 0.6365 0.0952 1.0
C C28 4 0.1802 0.7424 0.7070 1.0
C C29 4 0.2248 0.6647 0.1760 1.0
C C30 4 0.3002 0.2264 0.3893 1.0
C C31 4 0.3072 0.5217 0.6093 1.0
C C32 4 0.3312 0.5975 0.2306 1.0
C C33 4 0.3372 0.1320 0.4584 1.0
C C34 4 0.3444 0.0020 0.4473 1.0
C C35 4 0.3580 0.5528 0.5605 1.0
C C36 4 0.3647 0.1750 0.5344 1.0
C C37 4 0.3695 0.0264 0.1856 1.0
C C38 4 0.3786 0.5861 0.0098 1.0
C C39 4 0.3998 0.0873 0.5975 1.0
C C40 4 0.4063 0.5434 0.0858 1.0
C C41 4 0.4423 0.6420 0.1534 1.0
C C42 4 0.4610 0.5106 0.3377 1.0
C C43 4 0.4732 0.5407 0.5860 1.0
C C44 4 0.4847 0.0432 0.2095 1.0
Br Br45 4 0.1080 0.6144 0.3530 1.0
N N46 4 0.1143 0.1006 0.7036 1.0
N N47 4 0.3458 0.5439 0.2993 1.0
N N48 4 0.4284 0.5966 0.2218 1.0
O O49 4 0.2748 0.1624 0.9019 1.0
O O50 4 0.2996 0.1888 0.3277 1.0
]
|
[0.295,0.33,0.211,0.184,0.31,0.307,0.235,0.265,0.123,0.305,0.764,0.156,0.431,0.623,0.248,0.221,0.35,0.478,0.275,0.36,1.0,0.765,0.671,0.57,0.519,0.468,0.459,0.438,0.427,0.384,0.377,0.345,0.343,0.323,0.317,0.314,0.306,0.294,0.267,0.261]
|
COD
|
2217733
|
C24H64Mo8N4O26
|
data_[Mo32H256C96N16O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
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 [10.7154]
_cell_length_b [22.8873]
_cell_length_c [19.9338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mo4H32C12N2O13]
_chemical_formula_sum '[Mo32 H256 C96 N16 O104]'
_cell_volume [4853.2275]
_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
[
Mo Mo0 2 0.0263 0.1824 0.4590 1.0
Mo Mo1 2 0.0367 0.3102 0.9377 1.0
Mo Mo2 2 0.0469 0.3232 0.4368 1.0
Mo Mo3 2 0.0597 0.1701 0.9663 1.0
Mo Mo4 2 0.1367 0.3576 0.7915 1.0
Mo Mo5 2 0.1477 0.2286 0.3151 1.0
Mo Mo6 2 0.1607 0.2188 0.8188 1.0
Mo Mo7 2 0.1644 0.3681 0.2939 1.0
Mo Mo8 2 0.3304 0.1705 0.4572 1.0
Mo Mo9 2 0.3389 0.3119 0.9344 1.0
Mo Mo10 2 0.3478 0.3100 0.4362 1.0
Mo Mo11 2 0.3633 0.1734 0.9621 1.0
Mo Mo12 2 0.4403 0.3611 0.7876 1.0
Mo Mo13 2 0.4488 0.2152 0.3152 1.0
Mo Mo14 2 0.4624 0.2207 0.8154 1.0
Mo Mo15 2 0.4676 0.3557 0.2914 1.0
H H16 2 0.0008 0.4353 0.0593 1.0
H H17 2 0.0026 0.9512 0.4289 1.0
H H18 2 0.0224 0.5180 0.4070 1.0
H H19 2 0.0345 0.4966 0.0917 1.0
H H20 2 0.0396 0.5380 0.3335 1.0
H H21 2 0.0408 0.5023 0.8877 1.0
H H22 2 0.0488 0.5250 0.8142 1.0
H H23 2 0.0493 0.5101 0.6035 1.0
H H24 2 0.0534 0.4848 0.0161 1.0
H H25 2 0.0545 0.4983 0.5265 1.0
H H26 2 0.0702 0.1047 0.1645 1.0
H H27 2 0.0788 0.0816 0.0916 1.0
H H28 2 0.0815 0.7889 0.8159 1.0
H H29 2 0.0853 0.5783 0.3951 1.0
H H30 2 0.0898 0.0715 0.2755 1.0
H H31 2 0.0903 0.7578 0.3109 1.0
H H32 2 0.0968 0.0737 0.7663 1.0
H H33 2 0.1049 0.1140 0.6586 1.0
H H34 2 0.1061 0.8282 0.8803 1.0
H H35 2 0.1121 0.5606 0.8764 1.0
H H36 2 0.1143 0.7040 0.3593 1.0
H H37 2 0.1168 0.7068 0.8858 1.0
H H38 2 0.1189 0.8842 0.7846 1.0
H H39 2 0.1217 0.0944 0.5850 1.0
H H40 2 0.1217 0.9851 0.7117 1.0
H H41 2 0.1250 0.8213 0.4039 1.0
H H42 2 0.1328 0.6756 0.2482 1.0
H H43 2 0.1334 0.9817 0.2268 1.0
H H44 2 0.1439 0.7476 0.9489 1.0
H H45 2 0.1448 0.7662 0.4508 1.0
H H46 2 0.1504 0.9609 0.1146 1.0
H H47 2 0.1569 0.0269 0.8179 1.0
H H48 2 0.1593 0.5010 0.2008 1.0
H H49 2 0.1621 0.9690 0.5998 1.0
H H50 2 0.1633 0.7269 0.7466 1.0
H H51 2 0.1640 0.0222 0.0239 1.0
H H52 2 0.1670 0.8309 0.2592 1.0
H H53 2 0.1710 0.0321 0.3283 1.0
H H54 2 0.1723 0.2543 0.6503 1.0
H H55 2 0.1816 0.5034 0.7083 1.0
H H56 2 0.1832 0.2583 0.1514 1.0
H H57 2 0.1867 0.8742 0.3204 1.0
H H58 2 0.1905 0.0387 0.5171 1.0
H H59 2 0.1913 0.4278 0.1261 1.0
H H60 2 0.1920 0.6722 0.7934 1.0
H H61 2 0.1921 0.4330 0.6296 1.0
H H62 2 0.1961 0.5629 0.1145 1.0
H H63 2 0.2005 0.4244 0.5525 1.0
H H64 2 0.2114 0.4176 0.0507 1.0
H H65 2 0.2147 0.5669 0.6232 1.0
H H66 2 0.2235 0.5585 0.2306 1.0
H H67 2 0.2241 0.6555 0.9754 1.0
H H68 2 0.2259 0.8439 0.7635 1.0
H H69 2 0.2267 0.5405 0.0069 1.0
H H70 2 0.2301 0.2638 0.5836 1.0
H H71 2 0.2325 0.8484 0.5086 1.0
H H72 2 0.2343 0.0832 0.2924 1.0
H H73 2 0.2370 0.5506 0.5147 1.0
H H74 2 0.2404 0.7215 0.2443 1.0
H H75 2 0.2414 0.0752 0.7906 1.0
H H76 2 0.2446 0.8655 0.9576 1.0
H H77 2 0.2450 0.2606 0.0872 1.0
H H78 2 0.2508 0.8832 0.8281 1.0
H H79 2 0.2537 0.9685 0.0202 1.0
H H80 2 0.2571 0.5580 0.7384 1.0
H H81 2 0.2593 0.4634 0.4552 1.0
H H82 2 0.2600 0.6521 0.4209 1.0
H H83 2 0.2627 0.6674 0.2925 1.0
H H84 2 0.2660 0.9867 0.7359 1.0
H H85 2 0.2670 0.8112 0.0055 1.0
H H86 2 0.2696 0.3050 0.6332 1.0
H H87 2 0.2700 0.4526 0.9562 1.0
H H88 2 0.2747 0.9839 0.5080 1.0
H H89 2 0.2771 0.8764 0.2642 1.0
H H90 2 0.2775 0.9936 0.2436 1.0
H H91 2 0.2782 0.6865 0.7373 1.0
H H92 2 0.2782 0.6933 0.4840 1.0
H H93 2 0.2805 0.3089 0.1344 1.0
H H94 2 0.2810 0.1157 0.1965 1.0
H H95 2 0.2944 0.1041 0.1204 1.0
H H96 2 0.2954 0.9664 0.1355 1.0
H H97 2 0.3010 0.2356 0.6394 1.0
H H98 2 0.3029 0.5012 0.2279 1.0
H H99 2 0.3051 0.2519 0.1404 1.0
H H100 2 0.3065 0.9697 0.6242 1.0
H H101 2 0.3069 0.6587 0.9157 1.0
H H102 2 0.3088 0.0292 0.0452 1.0
H H103 2 0.3106 0.1122 0.7006 1.0
H H104 2 0.3201 0.8588 0.4521 1.0
H H105 2 0.3268 0.4988 0.7298 1.0
H H106 2 0.3348 0.0407 0.5420 1.0
H H107 2 0.3358 0.7001 0.9784 1.0
H H108 2 0.3371 0.1025 0.6259 1.0
H H109 2 0.3380 0.5136 0.4270 1.0
H H110 2 0.3386 0.5657 0.1421 1.0
H H111 2 0.3399 0.8038 0.4990 1.0
H H112 2 0.3413 0.5040 0.9255 1.0
H H113 2 0.3508 0.7706 0.7949 1.0
H H114 2 0.3591 0.7848 0.2976 1.0
H H115 2 0.3594 0.5651 0.6455 1.0
H H116 2 0.3702 0.5501 0.0289 1.0
H H117 2 0.3755 0.8564 0.0007 1.0
H H118 2 0.3791 0.8281 0.3586 1.0
H H119 2 0.3795 0.7161 0.8415 1.0
H H120 2 0.3825 0.5530 0.5348 1.0
H H121 2 0.3903 0.6548 0.4659 1.0
H H122 2 0.3909 0.8291 0.8916 1.0
H H123 2 0.3991 0.9586 0.3657 1.0
H H124 2 0.3998 0.4438 0.1596 1.0
H H125 2 0.4005 0.4375 0.6546 1.0
H H126 2 0.4010 0.7079 0.3694 1.0
H H127 2 0.4019 0.9671 0.8633 1.0
H H128 2 0.4052 0.4660 0.4751 1.0
H H129 2 0.4111 0.7746 0.9389 1.0
H H130 2 0.4140 0.4618 0.9786 1.0
H H131 2 0.4160 0.4262 0.5788 1.0
H H132 2 0.4173 0.4253 0.0858 1.0
H H133 2 0.4185 0.7492 0.4324 1.0
H H134 2 0.4351 0.0467 0.2270 1.0
H H135 2 0.4428 0.0340 0.7342 1.0
H H136 2 0.4498 0.0052 0.4198 1.0
H H137 2 0.4503 0.0375 0.1505 1.0
H H138 2 0.4576 0.0063 0.9241 1.0
H H139 2 0.4643 0.0156 0.3434 1.0
H H140 2 0.4726 0.0273 0.6595 1.0
H H141 2 0.4746 0.0245 0.8500 1.0
H H142 2 0.4855 0.5838 0.2993 1.0
H H143 2 0.4856 0.0977 0.1852 1.0
C C144 2 0.0221 0.5509 0.3772 1.0
C C145 2 0.0417 0.5365 0.8599 1.0
C C146 2 0.0576 0.4678 0.0604 1.0
C C147 2 0.0609 0.4808 0.5705 1.0
C C148 2 0.0755 0.0695 0.1379 1.0
C C149 2 0.1068 0.0803 0.6292 1.0
C C150 2 0.1454 0.8111 0.8435 1.0
C C151 2 0.1540 0.7306 0.3304 1.0
C C152 2 0.1700 0.0503 0.7793 1.0
C C153 2 0.1706 0.0536 0.2869 1.0
C C154 2 0.1830 0.7264 0.9148 1.0
C C155 2 0.1879 0.7949 0.4261 1.0
C C156 2 0.1893 0.8601 0.8011 1.0
C C157 2 0.1895 0.4533 0.5868 1.0
C C158 2 0.1906 0.4469 0.0826 1.0
C C159 2 0.1935 0.0109 0.7215 1.0
C C160 2 0.1968 0.0122 0.2306 1.0
C C161 2 0.2019 0.6955 0.2736 1.0
C C162 2 0.2213 0.9874 0.1157 1.0
C C163 2 0.2284 0.8512 0.2896 1.0
C C164 2 0.2288 0.7031 0.7696 1.0
C C165 2 0.2352 0.5237 0.2051 1.0
C C166 2 0.2361 0.9937 0.6057 1.0
C C167 2 0.2385 0.0032 0.0450 1.0
C C168 2 0.2602 0.5239 0.7106 1.0
C C169 2 0.2614 0.0163 0.5368 1.0
C C170 2 0.2658 0.5402 0.1364 1.0
C C171 2 0.2704 0.6811 0.9492 1.0
C C172 2 0.2785 0.8297 0.4761 1.0
C C173 2 0.2834 0.5417 0.6414 1.0
C C174 2 0.2991 0.0859 0.1646 1.0
C C175 2 0.3050 0.5206 0.0217 1.0
C C176 2 0.3051 0.8370 0.9758 1.0
C C177 2 0.3113 0.5267 0.5263 1.0
C C178 2 0.3124 0.7404 0.8198 1.0
C C179 2 0.3159 0.8067 0.3295 1.0
C C180 2 0.3181 0.6771 0.4477 1.0
C C181 2 0.3283 0.0826 0.6681 1.0
C C182 2 0.3302 0.4889 0.4652 1.0
C C183 2 0.3353 0.4812 0.9654 1.0
C C184 2 0.3489 0.8026 0.9195 1.0
C C185 2 0.3582 0.7250 0.4049 1.0
C C186 2 0.4100 0.4587 0.1150 1.0
C C187 2 0.4125 0.4566 0.6125 1.0
C C188 2 0.4288 0.0651 0.1835 1.0
C C189 2 0.4504 0.0544 0.6928 1.0
C C190 2 0.4644 0.9866 0.3783 1.0
C C191 2 0.4705 0.9921 0.8802 1.0
N N192 2 0.1987 0.0396 0.1623 1.0
N N193 2 0.2161 0.0418 0.6566 1.0
N N194 2 0.2417 0.2655 0.6262 1.0
N N195 2 0.2471 0.7690 0.8734 1.0
N N196 2 0.2511 0.2697 0.1271 1.0
N N197 2 0.2534 0.7637 0.3725 1.0
N N198 2 0.2926 0.4918 0.0889 1.0
N N199 2 0.2969 0.4947 0.5909 1.0
O O200 2 0.0283 0.4094 0.8010 1.0
O O201 2 0.0366 0.1842 0.3475 1.0
O O202 2 0.0423 0.7361 0.0614 1.0
O O203 2 0.0431 0.6136 0.0348 1.0
O O204 2 0.0529 0.2868 0.8251 1.0
O O205 2 0.0547 0.7549 0.5672 1.0
O O206 2 0.0558 0.1961 0.5442 1.0
O O207 2 0.0594 0.8763 0.5860 1.0
O O208 2 0.0596 0.3021 0.3231 1.0
O O209 2 0.0628 0.1691 0.8538 1.0
O O210 2 0.0695 0.4257 0.3039 1.0
O O211 2 0.0710 0.3227 0.0218 1.0
O O212 2 0.0814 0.3313 0.5216 1.0
O O213 2 0.0832 0.8561 0.0875 1.0
O O214 2 0.0913 0.1883 0.0501 1.0
O O215 2 0.0928 0.6334 0.5480 1.0
O O216 2 0.1132 0.3393 0.7082 1.0
O O217 2 0.1240 0.2178 0.2307 1.0
O O218 2 0.1379 0.2055 0.7347 1.0
O O219 2 0.1404 0.3521 0.2099 1.0
O O220 2 0.1705 0.1343 0.4510 1.0
O O221 2 0.1823 0.3543 0.9085 1.0
O O222 2 0.1962 0.2486 0.4317 1.0
O O223 2 0.2035 0.3600 0.4103 1.0
O O224 2 0.2058 0.2430 0.9342 1.0
O O225 2 0.2153 0.1291 0.9582 1.0
O O226 2 0.2849 0.4023 0.7961 1.0
O O227 2 0.2917 0.1778 0.3411 1.0
O O228 2 0.2924 0.2873 0.8198 1.0
O O229 2 0.2989 0.2895 0.3203 1.0
O O230 2 0.3178 0.1763 0.8443 1.0
O O231 2 0.3238 0.4046 0.3002 1.0
O O232 2 0.3559 0.1859 0.5419 1.0
O O233 2 0.3627 0.3265 0.0184 1.0
O O234 2 0.3722 0.3209 0.5211 1.0
O O235 2 0.3875 0.1922 0.0461 1.0
O O236 2 0.4086 0.3439 0.7041 1.0
O O237 2 0.4122 0.2059 0.2299 1.0
O O238 2 0.4130 0.9049 0.7032 1.0
O O239 2 0.4170 0.6748 0.1601 1.0
O O240 2 0.4260 0.1128 0.4476 1.0
O O241 2 0.4271 0.2088 0.7304 1.0
O O242 2 0.4350 0.2364 0.4273 1.0
O O243 2 0.4373 0.3422 0.2070 1.0
O O244 2 0.4374 0.3622 0.8997 1.0
O O245 2 0.4441 0.6622 0.6610 1.0
O O246 2 0.4454 0.2441 0.9271 1.0
O O247 2 0.4511 0.7832 0.6818 1.0
O O248 2 0.4558 0.9169 0.2100 1.0
O O249 2 0.4574 0.7943 0.1851 1.0
O O250 2 0.4590 0.3546 0.4049 1.0
O O251 2 0.4731 0.1207 0.9540 1.0
]
|
[0.553,0.638,0.74,0.712,0.277,0.387,0.503,0.393,0.59,0.74,0.657,0.606,0.523,0.702,0.818,0.525,0.463,0.726,0.666,0.818,1.0,0.994,0.895,0.851,0.713,0.698,0.665,0.653,0.65,0.638,0.637,0.637,0.627,0.624,0.622,0.607,0.593,0.587,0.585,0.579]
|
COD
|
2222298
|
C20H30N4O4
|
data_[H60C40N8O8]
loop_
_atom_type_symbol
_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 [7.0321]
_cell_length_b [17.4840]
_cell_length_c [8.9681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C10(NO)2]
_chemical_formula_sum '[H60 C40 N8 O8]'
_cell_volume [1083.0906]
_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 0.0484 0.5853 0.6856 1.0
H H1 4 0.0628 0.5297 0.2237 1.0
H H2 4 0.0759 0.7435 0.2715 1.0
H H3 4 0.1099 0.5268 0.4016 1.0
H H4 4 0.1644 0.1060 0.8914 1.0
H H5 4 0.1724 0.2423 0.5027 1.0
H H6 4 0.1771 0.6904 0.4038 1.0
H H7 4 0.2191 0.6795 0.2395 1.0
H H8 4 0.3061 0.0428 0.3499 1.0
H H9 4 0.3139 0.1762 0.4758 1.0
H H10 4 0.3347 0.6908 0.9230 1.0
H H11 4 0.3431 0.5396 0.0809 1.0
H H12 4 0.3710 0.6990 0.7566 1.0
H H13 4 0.4239 0.2005 0.1722 1.0
H H14 4 0.4664 0.2039 0.0072 1.0
C C15 4 0.0864 0.0801 0.8056 1.0
C C16 4 0.1171 0.1172 0.6612 1.0
C C17 4 0.1400 0.5040 0.3101 1.0
C C18 4 0.1926 0.7163 0.3124 1.0
C C19 4 0.2854 0.2132 0.5492 1.0
C C20 4 0.3613 0.7272 0.8480 1.0
C C21 4 0.3896 0.0333 0.2831 1.0
C C22 4 0.4159 0.5316 0.1774 1.0
C C23 4 0.4524 0.2349 0.0943 1.0
C C24 4 0.4949 0.0081 0.0790 1.0
N N25 4 0.3311 0.0190 0.1302 1.0
N N26 4 0.3460 0.5157 0.3075 1.0
O O27 4 0.0366 0.0988 0.5365 1.0
O O28 4 0.2468 0.1733 0.6854 1.0
]
|
[0.455,0.505,0.158,0.173,0.454,0.294,0.343,0.112,0.706,0.361,0.293,0.751,0.267,0.509,0.989,0.251,0.308,0.399,0.26,0.579,1.0,0.852,0.619,0.517,0.504,0.411,0.406,0.36,0.345,0.25,0.216,0.192,0.184,0.182,0.168,0.153,0.146,0.144,0.142,0.132]
|
COD
|
2241441
|
C8H12Cl2CoN4S4
|
data_[Co2H24C16S8N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8533]
_cell_length_b [8.8722]
_cell_length_c [11.2487]
_cell_angle_alpha [72.8230]
_cell_angle_beta [87.2810]
_cell_angle_gamma [80.0720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH12C8S4(N2Cl)2]
_chemical_formula_sum '[Co2 H24 C16 S8 N8 Cl4]'
_cell_volume [831.5092]
_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 0.3232 0.8011 0.2380 1.0
H H1 2 0.0052 0.2589 0.5330 1.0
H H2 2 0.0085 0.8333 0.5677 1.0
H H3 2 0.0140 0.7642 0.0163 1.0
H H4 2 0.0745 0.5795 0.0290 1.0
H H5 2 0.0951 0.3042 0.4038 1.0
H H6 2 0.1081 0.0588 0.7346 1.0
H H7 2 0.1614 0.1553 0.8205 1.0
H H8 2 0.1875 0.7076 0.9812 1.0
H H9 2 0.2217 0.1849 0.6804 1.0
H H10 2 0.3154 0.4270 0.1421 1.0
H H11 2 0.3571 0.2453 0.1392 1.0
H H12 2 0.4827 0.3609 0.0999 1.0
C C13 2 0.0010 0.2699 0.4438 1.0
C C14 2 0.0815 0.6896 0.9802 1.0
C C15 2 0.1599 0.5880 0.7767 1.0
C C16 2 0.1932 0.1047 0.7548 1.0
C C17 2 0.3361 0.9056 0.4779 1.0
C C18 2 0.3733 0.3968 0.8224 1.0
C C19 2 0.3924 0.8854 0.6783 1.0
C C20 2 0.3968 0.3335 0.1559 1.0
S S21 2 0.0236 0.7216 0.8227 1.0
S S22 2 0.1613 0.5840 0.6249 1.0
S S23 2 0.3546 0.9492 0.8075 1.0
S S24 2 0.4618 0.2738 0.3146 1.0
N N25 2 0.2633 0.4924 0.8579 1.0
N N26 2 0.3115 0.9569 0.5762 1.0
N N27 2 0.3446 0.8728 0.3862 1.0
N N28 2 0.4767 0.3096 0.8036 1.0
Cl Cl29 2 0.1700 0.6173 0.2924 1.0
Cl Cl30 2 0.2359 0.0124 0.0809 1.0
]
|
[0.3,0.341,0.176,0.183,0.408,0.444,0.435,0.528,0.276,0.618,0.518,0.242,0.435,0.617,0.551,0.366,0.445,0.642,0.443,0.663,1.0,0.395,0.321,0.278,0.213,0.202,0.177,0.164,0.161,0.156,0.156,0.152,0.143,0.14,0.137,0.134,0.133,0.133,0.132,0.13]
|
COD
|
2230431
|
C36H32CoN6O10
|
data_[Co2H64C72N12O20]
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 [P2_1/c]
_cell_length_a [8.3864]
_cell_length_b [16.7510]
_cell_length_c [13.2730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH32C36(N3O5)2]
_chemical_formula_sum '[Co2 H64 C72 N12 O20]'
_cell_volume [1686.3072]
_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 0.0000 0.0000 0.0000 1.0
H H1 4 0.0117 0.5180 0.8632 1.0
H H2 4 0.0244 0.7496 0.4378 1.0
H H3 4 0.0481 0.1924 0.3787 1.0
H H4 4 0.0497 0.6403 0.6556 1.0
H H5 4 0.2228 0.6416 0.2457 1.0
H H6 4 0.2418 0.5698 0.3973 1.0
H H7 4 0.2548 0.7152 0.7945 1.0
H H8 4 0.2633 0.0364 0.6778 1.0
H H9 4 0.2648 0.0866 0.1984 1.0
H H10 4 0.2746 0.0656 0.7934 1.0
H H11 4 0.3105 0.5085 0.9768 1.0
H H12 4 0.3245 0.7416 0.0485 1.0
H H13 4 0.3640 0.2106 0.4311 1.0
H H14 4 0.4098 0.2109 0.3276 1.0
H H15 4 0.4187 0.5253 0.6114 1.0
H H16 4 0.4472 0.1925 0.6524 1.0
C C17 4 0.0111 0.1354 0.6108 1.0
C C18 4 0.0391 0.1623 0.3177 1.0
C C19 4 0.0744 0.5628 0.9008 1.0
C C20 4 0.0822 0.7019 0.9450 1.0
C C21 4 0.1220 0.6321 0.2566 1.0
C C22 4 0.1322 0.5881 0.3465 1.0
C C23 4 0.1650 0.0993 0.2090 1.0
C C24 4 0.1686 0.6311 0.6750 1.0
C C25 4 0.1867 0.1468 0.2993 1.0
C C26 4 0.2531 0.5572 0.9683 1.0
C C27 4 0.2614 0.6966 0.0116 1.0
C C28 4 0.2912 0.6761 0.7591 1.0
C C29 4 0.2936 0.0812 0.7289 1.0
C C30 4 0.3463 0.6240 0.0230 1.0
C C31 4 0.3668 0.1783 0.3712 1.0
C C32 4 0.3855 0.5631 0.6501 1.0
C C33 4 0.4681 0.6628 0.7907 1.0
C C34 4 0.4826 0.1043 0.7641 1.0
N N35 4 0.0105 0.0705 0.1363 1.0
N N36 4 0.2123 0.5748 0.6196 1.0
N N37 4 0.2934 0.1283 0.0146 1.0
O O38 4 0.1879 0.1478 0.6764 1.0
O O39 4 0.2069 0.0644 0.9777 1.0
O O40 4 0.2179 0.1899 0.0178 1.0
O O41 4 0.4489 0.1298 0.0282 0.59
O O42 4 0.4545 0.1223 0.0743 0.41
O O43 4 0.4760 0.1116 0.4145 1.0
]
|
[0.253,0.331,0.397,0.339,0.384,0.492,0.352,0.254,0.623,0.232,0.554,0.721,0.311,0.345,0.454,0.304,0.236,0.507,0.688,0.408,1.0,0.478,0.196,0.185,0.152,0.135,0.134,0.129,0.129,0.128,0.126,0.121,0.108,0.108,0.105,0.103,0.101,0.095,0.092,0.082]
|
COD
|
2204989
|
C33H33F12N5O3P2Ru
|
data_[P4H66Ru2C66N10O6F24]
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
Ru 2.2000 1.3000 0.6610
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 [12.0293]
_cell_length_b [13.1788]
_cell_length_c [13.8881]
_cell_angle_alpha [68.2110]
_cell_angle_beta [72.2620]
_cell_angle_gamma [67.1350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H33RuC33N5(OF4)3]
_chemical_formula_sum '[P4 H66 Ru2 C66 N10 O6 F24]'
_cell_volume [1850.3509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0569 0.9322 0.2707 0.2
P P1 2 0.1112 0.9273 0.2454 0.8
P P2 2 0.3161 0.4504 0.6604 1.0
H H3 2 0.0065 0.3415 0.1432 1.0
H H4 2 0.0066 0.5532 0.2291 1.0
H H5 2 0.0127 0.8713 0.5977 1.0
H H6 2 0.0259 0.7766 0.8048 1.0
H H7 2 0.0337 0.6417 0.4675 1.0
H H8 2 0.0617 0.1764 0.4441 1.0
H H9 2 0.0707 0.1343 0.8860 1.0
H H10 2 0.0751 0.7488 0.5750 1.0
H H11 2 0.0883 0.3730 0.6266 1.0
H H12 2 0.1104 0.6669 0.7640 1.0
H H13 2 0.1123 0.5732 0.0595 1.0
H H14 2 0.1205 0.8228 0.9048 1.0
H H15 2 0.1767 0.8159 0.0551 1.0
H H16 2 0.1970 0.0447 0.9207 1.0
H H17 2 0.1990 0.1494 0.8149 1.0
H H18 2 0.2090 0.9598 0.4425 1.0
H H19 2 0.2180 0.5006 0.9146 1.0
H H20 2 0.2453 0.5820 0.4168 1.0
H H21 2 0.2471 0.2168 0.0363 1.0
H H22 2 0.2640 0.0458 0.5342 1.0
H H23 2 0.2727 0.7558 0.7724 1.0
H H24 2 0.2803 0.0860 0.0387 1.0
H H25 2 0.3136 0.7660 0.4505 1.0
H H26 2 0.3336 0.1739 0.9367 1.0
H H27 2 0.3375 0.1176 0.6133 1.0
H H28 2 0.3591 0.1498 0.2016 1.0
H H29 2 0.3834 0.7339 0.0722 1.0
H H30 2 0.4200 0.9595 0.2032 1.0
H H31 2 0.4216 0.3793 0.9133 1.0
H H32 2 0.4237 0.4829 0.3326 1.0
H H33 2 0.4244 0.1768 0.7042 1.0
H H34 2 0.4264 0.5199 0.2081 1.0
Ru Ru35 2 0.4316 0.3043 0.2865 1.0
H H36 2 0.4650 0.6618 0.5524 1.0
C C37 2 0.0013 0.3975 0.6463 1.0
C C38 2 0.0022 0.1978 0.3995 1.0
C C39 2 0.0261 0.7087 0.7911 1.0
C C40 2 0.0519 0.2545 0.2883 1.0
C C41 2 0.0554 0.5577 0.2690 1.0
C C42 2 0.0706 0.6110 0.4091 1.0
C C43 2 0.1527 0.1977 0.9480 1.0
C C44 2 0.1551 0.1255 0.8873 1.0
C C45 2 0.1818 0.5195 0.2415 1.0
C C46 2 0.1909 0.5167 0.0609 1.0
C C47 2 0.1962 0.5747 0.3791 1.0
C C48 2 0.2041 0.7921 0.9122 1.0
C C49 2 0.2373 0.7869 0.0012 1.0
C C50 2 0.2433 0.4725 0.1502 1.0
C C51 2 0.2551 0.4770 0.9740 1.0
C C52 2 0.2628 0.1659 0.9939 1.0
C C53 2 0.2722 0.9164 0.4829 1.0
C C54 2 0.2953 0.7517 0.8339 1.0
C C55 2 0.2956 0.2960 0.3926 1.0
C C56 2 0.3045 0.9670 0.5373 1.0
C C57 2 0.3333 0.8020 0.4882 1.0
C C58 2 0.3593 0.7390 0.0111 1.0
C C59 2 0.3739 0.4028 0.9743 1.0
C C60 2 0.3900 0.4778 0.2784 1.0
C C61 2 0.3965 0.9017 0.5966 1.0
C C62 2 0.3999 0.0635 0.6517 1.0
C C63 2 0.4218 0.0948 0.2393 1.0
C C64 2 0.4223 0.3631 0.0648 1.0
C C65 2 0.4233 0.7405 0.5491 1.0
C C66 2 0.4401 0.9480 0.6544 1.0
C C67 2 0.4464 0.6984 0.9304 1.0
C C68 2 0.4513 0.0985 0.7051 1.0
C C69 2 0.4574 0.9818 0.2399 1.0
N N70 2 0.2519 0.5289 0.2977 1.0
N N71 2 0.3530 0.3896 0.1550 1.0
N N72 2 0.4140 0.7071 0.8414 1.0
N N73 2 0.4537 0.7879 0.6034 1.0
N N74 2 0.4720 0.1300 0.2898 1.0
O O75 2 0.0653 0.2800 0.9581 1.0
O O76 2 0.1504 0.2701 0.2632 1.0
O O77 2 0.2147 0.2863 0.4621 1.0
F F78 2 0.0242 0.0169 0.6994 0.8
F F79 2 0.0406 0.9796 0.1478 0.2
F F80 2 0.0408 0.9522 0.7167 0.2
F F81 2 0.0445 0.1261 0.6978 0.2
F F82 2 0.0713 0.8340 0.2292 0.8
F F83 2 0.0807 0.0104 0.1327 0.8
F F84 2 0.0816 0.8843 0.3821 0.2
F F85 2 0.1455 0.8408 0.3564 0.8
F F86 2 0.1555 0.0201 0.2590 0.8
F F87 2 0.1585 0.8201 0.2388 0.2
F F88 2 0.1655 0.9891 0.2274 0.2
F F89 2 0.1736 0.5064 0.6839 0.25
F F90 2 0.1772 0.5307 0.6405 0.5
F F91 2 0.2025 0.5476 0.6187 0.25
F F92 2 0.2148 0.4164 0.7738 0.25
F F93 2 0.2485 0.8736 0.1886 0.8
F F94 2 0.2608 0.3743 0.7677 0.5
F F95 2 0.3058 0.3684 0.6042 1.0
F F96 2 0.3139 0.3502 0.7673 0.25
F F97 2 0.3238 0.5533 0.5535 0.25
F F98 2 0.3268 0.5322 0.7162 1.0
F F99 2 0.3684 0.5265 0.5440 0.5
F F100 2 0.4032 0.4907 0.5642 0.25
F F101 2 0.4233 0.3514 0.7241 0.25
F F102 2 0.4541 0.3686 0.6710 0.5
F F103 2 0.4636 0.4019 0.6308 0.25
]
|
[0.263,0.27,0.26,0.24,0.176,0.288,0.34,0.155,0.158,0.165,0.244,0.206,0.234,0.561,0.306,0.424,0.266,0.165,0.41,0.174,1.0,0.587,0.57,0.527,0.504,0.503,0.487,0.456,0.411,0.396,0.389,0.373,0.356,0.356,0.353,0.351,0.351,0.338,0.328,0.323]
|
COD
|
2220201
|
C14H10ClN3
|
data_[H160C224N48Cl16]
loop_
_atom_type_symbol
_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 [11.2380]
_cell_length_b [35.4210]
_cell_length_c [12.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H10C14N3Cl]
_chemical_formula_sum '[H160 C224 N48 Cl16]'
_cell_volume [4838.4339]
_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 0.0116 0.1802 0.0221 1.0
H H1 8 0.0240 0.2093 0.5982 1.0
H H2 8 0.0246 0.1078 0.6026 1.0
H H3 8 0.0290 0.0045 0.4023 1.0
H H4 8 0.0515 0.1121 0.0848 1.0
H H5 8 0.0532 0.6962 0.7293 1.0
H H6 8 0.0549 0.5026 0.3696 1.0
H H7 8 0.0757 0.0549 0.7101 1.0
H H8 8 0.0860 0.6579 0.3297 1.0
H H9 8 0.1109 0.2150 0.3268 1.0
H H10 8 0.1387 0.5451 0.9796 1.0
H H11 8 0.1534 0.2198 0.9436 1.0
H H12 8 0.1652 0.1348 0.4862 1.0
H H13 8 0.1659 0.5518 0.2916 1.0
H H14 8 0.1870 0.0723 0.0190 1.0
H H15 8 0.2019 0.6222 0.2233 1.0
H H16 8 0.2037 0.6511 0.7075 1.0
H H17 8 0.2223 0.1187 0.8585 1.0
H H18 8 0.2350 0.5295 0.7028 1.0
H H19 8 0.2452 0.7461 0.7466 1.0
C C20 8 0.0082 0.6010 0.4600 1.0
C C21 8 0.0230 0.0686 0.9738 1.0
C C22 8 0.0372 0.6911 0.8939 1.0
C C23 8 0.0450 0.1941 0.1823 1.0
C C24 8 0.0601 0.1955 0.0680 1.0
C C25 8 0.0814 0.6629 0.1732 1.0
C C26 8 0.0815 0.6719 0.9873 1.0
C C27 8 0.0829 0.6832 0.7919 1.0
C C28 8 0.1027 0.0976 0.5988 1.0
C C29 8 0.1133 0.0040 0.3957 1.0
C C30 8 0.1189 0.2160 0.2491 1.0
C C31 8 0.1337 0.0659 0.6633 1.0
C C32 8 0.1391 0.5028 0.3765 1.0
C C33 8 0.1444 0.2188 0.0212 1.0
C C34 8 0.1667 0.5673 0.5908 1.0
C C35 8 0.1708 0.6445 0.9741 1.0
C C36 8 0.1720 0.6346 0.1596 1.0
C C37 8 0.1723 0.0324 0.3403 1.0
C C38 8 0.1729 0.6562 0.7788 1.0
C C39 8 0.1787 0.5254 0.9418 1.0
C C40 8 0.1860 0.1137 0.5304 1.0
C C41 8 0.1968 0.0262 0.9329 1.0
C C42 8 0.1984 0.5989 0.5258 1.0
C C43 8 0.2041 0.2391 0.2014 1.0
C C44 8 0.2052 0.5320 0.3302 1.0
C C45 8 0.2155 0.2406 0.0884 1.0
C C46 8 0.2168 0.6370 0.8679 1.0
C C47 8 0.2459 0.0509 0.6594 1.0
N N48 8 0.0347 0.6807 0.0888 1.0
N N49 8 0.0450 0.6696 0.2788 1.0
N N50 8 0.0543 0.5521 0.5909 1.0
N N51 8 0.1141 0.6156 0.4590 1.0
N N52 8 0.1387 0.0567 0.9836 1.0
N N53 8 0.2150 0.6251 0.0637 1.0
Cl Cl54 8 0.0906 0.0694 0.2827 1.0
Cl Cl55 8 0.1809 0.7291 0.5284 1.0
]
|
[0.276,0.214,0.175,0.256,0.298,0.287,0.324,0.324,0.313,0.284,0.53,0.201,0.229,0.253,0.3,0.269,0.326,0.358,0.519,0.431,1.0,0.736,0.385,0.359,0.33,0.324,0.295,0.292,0.285,0.269,0.235,0.235,0.234,0.232,0.229,0.209,0.206,0.203,0.185,0.184]
|
COD
|
2224569
|
C11H10ClNO2
|
data_[H40C44N4Cl4O8]
loop_
_atom_type_symbol
_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 [6.9738]
_cell_length_b [21.4668]
_cell_length_c [8.4013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11NClO2]
_chemical_formula_sum '[H40 C44 N4 Cl4 O8]'
_cell_volume [1044.8669]
_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 0.1520 0.5537 0.1758 1.0
H H1 4 0.1671 0.6537 0.2698 1.0
H H2 4 0.1691 0.2244 0.5427 1.0
H H3 4 0.1724 0.2113 0.9561 1.0
H H4 4 0.2354 0.0790 0.7554 1.0
H H5 4 0.3009 0.1179 0.1074 1.0
H H6 4 0.3536 0.2253 0.1737 1.0
H H7 4 0.3563 0.1240 0.6138 1.0
H H8 4 0.4327 0.6482 0.6897 1.0
H H9 4 0.4543 0.0084 0.1539 1.0
C C10 4 0.0606 0.5660 0.2189 1.0
C C11 4 0.0688 0.6256 0.2741 1.0
C C12 4 0.0691 0.1455 0.1621 1.0
C C13 4 0.0859 0.0224 0.2739 1.0
C C14 4 0.1972 0.2318 0.0676 1.0
C C15 4 0.2117 0.1046 0.1517 1.0
C C16 4 0.2232 0.0423 0.2083 1.0
C C17 4 0.2298 0.5760 0.8237 1.0
C C18 4 0.3656 0.5029 0.7006 1.0
C C19 4 0.3755 0.5625 0.7599 1.0
C C20 4 0.4740 0.1118 0.7442 1.0
N N21 4 0.0910 0.5377 0.8303 1.0
Cl Cl22 4 0.2315 0.6521 0.8994 1.0
O O23 4 0.0438 0.2070 0.1124 1.0
O O24 4 0.3658 0.0916 0.8360 1.0
]
|
[0.291,0.091,0.298,0.168,0.193,0.235,0.155,0.45,0.444,0.333,0.582,0.371,0.397,0.24,0.525,0.481,0.753,0.709,0.817,0.655,1.0,0.685,0.452,0.419,0.338,0.226,0.225,0.217,0.173,0.167,0.134,0.128,0.127,0.119,0.115,0.109,0.103,0.102,0.096,0.094]
|
COD
|
2312435
|
B2KO6SrY
|
data_[K2Sr2Y2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5888]
_cell_length_b [5.3664]
_cell_length_c [8.5293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KSrY(BO3)2]
_chemical_formula_sum '[K2 Sr2 Y2 B4 O12]'
_cell_volume [290.7674]
_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
[
K K0 2 0.3326 0.2500 0.4698 1.0
Sr Sr1 2 0.1775 0.2500 0.0431 1.0
Y Y2 2 0.2403 0.7500 0.7460 1.0
B B3 2 0.0779 0.7500 0.3270 1.0
B B4 2 0.4198 0.7500 0.1512 1.0
O O5 4 0.0112 0.5283 0.2463 1.0
O O6 4 0.4997 0.0271 0.7831 1.0
O O7 2 0.2066 0.7500 0.4820 1.0
O O8 2 0.2481 0.7500 0.0142 1.0
]
|
[0.434,0.409,0.489,0.491,0.312,0.645,0.371,0.779,0.581,0.582,0.826,0.825,0.688,0.626,0.628,0.687,0.689,0.654,0.819,0.881,1.0,0.977,0.834,0.799,0.755,0.753,0.741,0.708,0.637,0.616,0.554,0.518,0.466,0.448,0.436,0.422,0.401,0.394,0.393,0.39]
|
COD
|
2226960
|
C22H20Cl8O4
|
data_[H40C44Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5332]
_cell_length_b [7.9121]
_cell_length_c [17.0140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11(Cl2O)2]
_chemical_formula_sum '[H40 C44 Cl16 O8]'
_cell_volume [1259.3224]
_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 0.0296 0.1972 0.9595 1.0
H H1 4 0.0357 0.5463 0.3517 1.0
H H2 4 0.0534 0.6379 0.4345 1.0
H H3 4 0.1483 0.1704 0.9086 1.0
H H4 4 0.1788 0.5815 0.6178 1.0
H H5 4 0.2615 0.5223 0.5105 1.0
H H6 4 0.3180 0.7445 0.2762 1.0
H H7 4 0.3574 0.5426 0.3682 1.0
H H8 4 0.3719 0.0666 0.7925 1.0
H H9 4 0.4167 0.6578 0.2232 1.0
C C10 4 0.0164 0.5369 0.4054 1.0
C C11 4 0.0981 0.1164 0.9464 1.0
C C12 4 0.1455 0.0320 0.1002 1.0
C C13 4 0.1776 0.1619 0.6351 1.0
C C14 4 0.2055 0.0752 0.0223 1.0
C C15 4 0.2266 0.1613 0.1618 1.0
C C16 4 0.2286 0.1257 0.5699 1.0
C C17 4 0.3125 0.2216 0.0511 1.0
C C18 4 0.3759 0.1637 0.1381 1.0
C C19 4 0.4067 0.6833 0.2776 1.0
C C20 4 0.4108 0.5286 0.3255 1.0
Cl Cl21 4 0.0679 0.0412 0.6800 1.0
Cl Cl22 4 0.2030 0.5522 0.0129 1.0
Cl Cl23 4 0.2280 0.1135 0.2626 1.0
Cl Cl24 4 0.4380 0.2402 0.4904 1.0
O O25 4 0.4398 0.0051 0.1427 1.0
O O26 4 0.4726 0.2211 0.6810 1.0
]
|
[0.449,0.163,0.245,0.432,0.346,0.171,0.256,0.383,0.172,0.44,0.364,0.334,0.377,0.499,0.837,0.4,0.395,0.357,0.171,0.442,1.0,0.985,0.886,0.685,0.666,0.599,0.582,0.566,0.532,0.475,0.46,0.441,0.422,0.421,0.408,0.407,0.402,0.399,0.382,0.354]
|
COD
|
2204861
|
C22H20N6
|
data_[H40C44N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4930]
_cell_length_b [9.4460]
_cell_length_c [12.1440]
_cell_angle_alpha [91.3670]
_cell_angle_beta [109.4630]
_cell_angle_gamma [100.1480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C11N3]
_chemical_formula_sum '[H40 C44 N12]'
_cell_volume [900.6239]
_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 0.0028 0.3374 0.4359 1.0
H H1 2 0.0826 0.6279 0.4200 1.0
H H2 2 0.1046 0.6376 0.6956 1.0
H H3 2 0.1316 0.7939 0.6490 1.0
H H4 2 0.1652 0.1501 0.5340 1.0
H H5 2 0.1778 0.5230 0.8855 1.0
H H6 2 0.2031 0.2853 0.3345 1.0
H H7 2 0.2510 0.4910 0.0200 1.0
H H8 2 0.2531 0.5667 0.4391 1.0
H H9 2 0.2590 0.7371 0.4413 1.0
H H10 2 0.2700 0.0770 0.8021 1.0
H H11 2 0.2714 0.3752 0.6398 1.0
H H12 2 0.2746 0.3911 0.9206 1.0
H H13 2 0.3353 0.9762 0.5631 1.0
H H14 2 0.3597 0.2211 0.0611 1.0
H H15 2 0.3601 0.7245 0.8151 1.0
H H16 2 0.3924 0.9764 0.2956 1.0
H H17 2 0.4290 0.0625 0.9089 1.0
H H18 2 0.4535 0.5737 0.2217 1.0
H H19 2 0.4819 0.3456 0.4588 1.0
C C20 2 0.0093 0.7550 0.9995 1.0
C C21 2 0.0282 0.0187 0.2508 1.0
C C22 2 0.0332 0.3495 0.9257 1.0
C C23 2 0.0370 0.9096 0.8530 1.0
C C24 2 0.0690 0.1941 0.1094 1.0
C C25 2 0.1076 0.6897 0.6273 1.0
C C26 2 0.1848 0.8102 0.0567 1.0
C C27 2 0.1983 0.4470 0.9391 1.0
C C28 2 0.2058 0.6456 0.4617 1.0
C C29 2 0.2158 0.9533 0.9172 1.0
C C30 2 0.2497 0.2432 0.1843 1.0
C C31 2 0.2773 0.1707 0.5899 1.0
C C32 2 0.2920 0.2827 0.3038 1.0
C C33 2 0.3401 0.3038 0.6530 1.0
C C34 2 0.3776 0.0671 0.6080 1.0
C C35 2 0.3841 0.2440 0.1424 1.0
C C36 2 0.4002 0.7716 0.2454 1.0
C C37 2 0.4067 0.6862 0.6630 1.0
C C38 2 0.4486 0.7227 0.7839 1.0
C C39 2 0.4583 0.3180 0.3783 1.0
C C40 2 0.4609 0.9048 0.3089 1.0
C C41 2 0.4974 0.6659 0.2645 1.0
N N42 2 0.0686 0.9554 0.3320 1.0
N N43 2 0.1009 0.6445 0.1673 1.0
N N44 2 0.2345 0.7443 0.1568 1.0
N N45 2 0.2396 0.6531 0.5877 1.0
N N46 2 0.2909 0.9032 0.0192 1.0
N N47 2 0.3142 0.0507 0.8758 1.0
]
|
[0.269,0.263,0.284,0.175,0.325,0.327,0.308,0.321,0.552,0.213,0.247,0.364,0.465,0.342,0.252,0.895,0.322,0.513,0.58,0.416,1.0,0.451,0.385,0.37,0.361,0.344,0.325,0.319,0.301,0.28,0.22,0.212,0.212,0.196,0.19,0.178,0.176,0.144,0.143,0.129]
|
COD
|
2015196
|
C30H24Cl4N4O6Zn2
|
data_[Zn2H24C30N4Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5400]
_cell_length_b [9.3880]
_cell_length_c [12.2280]
_cell_angle_alpha [76.2080]
_cell_angle_beta [85.2220]
_cell_angle_gamma [77.3200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH12C15N2Cl2O3]
_chemical_formula_sum '[Zn2 H24 C30 N4 Cl4 O6]'
_cell_volume [819.6695]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.1006 0.7821 0.9872 1.0
H H1 2 0.0562 0.5953 0.6392 1.0
H H2 2 0.1037 0.4612 0.8602 1.0
H H3 2 0.1096 0.1849 0.4700 1.0
H H4 2 0.1151 0.9850 0.2176 1.0
H H5 2 0.1966 0.9769 0.3960 1.0
H H6 2 0.2862 0.5104 0.8130 1.0
H H7 2 0.3348 0.3666 0.0020 1.0
H H8 2 0.3721 0.2030 0.7873 1.0
H H9 2 0.4493 0.3928 0.4415 1.0
H H10 2 0.4732 0.2316 0.1646 1.0
H H11 2 0.4863 0.0384 0.8112 1.0
H H12 2 0.4976 0.1436 0.8914 1.0
C C13 2 0.0201 0.6811 0.6676 1.0
C C14 2 0.0640 0.6808 0.7753 1.0
C C15 2 0.0786 0.1880 0.3973 1.0
C C16 2 0.0812 0.0708 0.2462 1.0
C C17 2 0.1294 0.0650 0.3537 1.0
C C18 2 0.1698 0.5414 0.8497 1.0
C C19 2 0.2633 0.0637 0.9169 1.0
C C20 2 0.2790 0.5735 0.1937 1.0
C C21 2 0.2925 0.4536 0.0283 1.0
C C22 2 0.3278 0.5415 0.3087 1.0
C C23 2 0.3372 0.4484 0.1416 1.0
C C24 2 0.4190 0.1170 0.8452 1.0
C C25 2 0.4231 0.4067 0.3662 1.0
C C26 2 0.4366 0.3104 0.2007 1.0
C C27 2 0.4803 0.2904 0.3103 1.0
N N28 2 0.0138 0.8030 0.8189 1.0
N N29 2 0.2002 0.5660 0.9596 1.0
Cl Cl30 2 0.2555 0.6838 0.3810 1.0
Cl Cl31 2 0.4002 0.8822 0.6162 1.0
O O32 2 0.1561 0.1577 0.9586 1.0
O O33 2 0.1902 0.7031 0.1452 1.0
O O34 2 0.2600 0.9287 0.9301 1.0
]
|
[0.292,0.312,0.6,0.474,0.421,0.569,0.323,0.357,0.268,0.16,0.21,0.249,0.234,0.155,0.304,0.616,0.083,0.306,0.269,0.439,1.0,0.301,0.244,0.232,0.229,0.216,0.215,0.215,0.21,0.209,0.197,0.191,0.188,0.185,0.184,0.183,0.175,0.167,0.153,0.143]
|
COD
|
2234621
|
C8H7ClFNO
|
data_[H28C32N4Cl4O4F4]
loop_
_atom_type_symbol
_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 [7.6776]
_cell_length_b [12.7671]
_cell_length_c [9.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NClOF]
_chemical_formula_sum '[H28 C32 N4 Cl4 O4 F4]'
_cell_volume [793.3541]
_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 0.0013 0.1023 0.4909 1.0
H H1 4 0.0992 0.1381 0.3912 1.0
H H2 4 0.1979 0.2007 0.9098 1.0
H H3 4 0.2233 0.0377 0.8345 1.0
H H4 4 0.2467 0.0840 0.5687 1.0
H H5 4 0.2733 0.6423 0.3871 1.0
H H6 4 0.2766 0.0831 0.2668 1.0
C C7 4 0.1266 0.1311 0.5012 1.0
C C8 4 0.1766 0.2372 0.5826 1.0
C C9 4 0.2411 0.0780 0.0440 1.0
C C10 4 0.2423 0.0102 0.9321 1.0
C C11 4 0.2710 0.5967 0.4625 1.0
C C12 4 0.2723 0.0377 0.1882 1.0
C C13 4 0.2962 0.6359 0.6038 1.0
C C14 4 0.2970 0.5697 0.7158 1.0
N N15 4 0.2051 0.1852 0.0023 1.0
Cl Cl16 4 0.3221 0.6220 0.8885 1.0
O O17 4 0.1890 0.2497 0.2124 1.0
F F18 4 0.3178 0.7402 0.6335 1.0
]
|
[0.266,0.321,0.274,0.348,0.774,0.592,0.532,0.507,0.575,0.338,0.464,0.173,0.502,0.987,0.428,0.523,0.216,0.425,0.154,0.792,1.0,0.348,0.227,0.213,0.167,0.154,0.136,0.125,0.123,0.112,0.11,0.103,0.099,0.097,0.095,0.09,0.087,0.084,0.084,0.082]
|
COD
|
2017502
|
C14H4N2O8Pb2
|
data_[H16Pb8C56N8O32]
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 [C2/c]
_cell_length_a [19.6960]
_cell_length_b [5.3916]
_cell_length_c [14.2090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2PbC7NO4]
_chemical_formula_sum '[H16 Pb8 C56 N8 O32]'
_cell_volume [1456.0885]
_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 0.0157 0.2194 0.1396 1.0
H H1 8 0.0664 0.3275 0.4783 1.0
Pb Pb2 8 0.2051 0.3828 0.8591 1.0
C C3 8 0.0284 0.0421 0.5443 1.0
C C4 8 0.0415 0.0794 0.1327 1.0
C C5 8 0.0714 0.2466 0.5376 1.0
C C6 8 0.0931 0.0079 0.7106 1.0
C C7 8 0.1137 0.1250 0.3088 1.0
C C8 8 0.1209 0.3254 0.6193 1.0
C C9 8 0.1707 0.4619 0.1163 1.0
N N10 8 0.1314 0.2119 0.7057 1.0
O O11 8 0.0912 0.3424 0.3104 1.0
O O12 8 0.1560 0.0164 0.3784 1.0
O O13 8 0.1703 0.3676 0.0378 1.0
O O14 8 0.2126 0.4003 0.1980 1.0
]
|
[0.468,0.289,0.814,0.813,0.616,0.468,0.929,0.57,0.994,0.508,0.839,0.697,0.727,0.384,0.629,0.458,0.421,0.697,0.772,0.675,1.0,0.823,0.753,0.683,0.655,0.653,0.646,0.594,0.593,0.587,0.544,0.477,0.445,0.435,0.43,0.374,0.338,0.337,0.336,0.334]
|
COD
|
2214405
|
C14H26N8O2S3
|
data_[H52C28S6N16O4]
loop_
_atom_type_symbol
_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 [6.8301]
_cell_length_b [12.1321]
_cell_length_c [12.9487]
_cell_angle_alpha [79.2320]
_cell_angle_beta [89.9070]
_cell_angle_gamma [82.1250]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C14S3(N4O)2]
_chemical_formula_sum '[H52 C28 S6 N16 O4]'
_cell_volume [1043.8232]
_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 0.0390 0.3274 0.6368 1.0
H H1 2 0.1050 0.4895 0.1262 1.0
H H2 2 0.1161 0.1266 0.5984 1.0
H H3 2 0.1185 0.9813 0.7996 1.0
H H4 2 0.1267 0.4258 0.5581 1.0
H H5 2 0.1296 0.6149 0.9733 1.0
H H6 2 0.1376 0.1660 0.7926 1.0
H H7 2 0.1386 0.8559 0.5955 1.0
H H8 2 0.1660 0.6894 0.7479 1.0
H H9 2 0.2161 0.2634 0.3690 1.0
H H10 2 0.2350 0.7730 0.0350 1.0
H H11 2 0.2493 0.1117 0.4988 1.0
H H12 2 0.2500 0.5440 0.2650 1.0
H H13 2 0.2580 0.8230 0.2060 1.0
H H14 2 0.2704 0.3365 0.6407 1.0
H H15 2 0.2792 0.8441 0.4981 1.0
H H16 2 0.2830 0.7293 0.3000 1.0
H H17 2 0.3230 0.5810 0.7390 1.0
H H18 2 0.3389 0.4503 0.1167 1.0
H H19 2 0.3474 0.1353 0.6033 1.0
H H20 2 0.3558 0.9565 0.7984 1.0
H H21 2 0.3675 0.6004 0.9848 1.0
H H22 2 0.3699 0.8621 0.6066 1.0
H H23 2 0.3748 0.5555 0.5726 1.0
H H24 2 0.3760 0.1401 0.7972 1.0
H H25 2 0.3976 0.6944 0.7603 1.0
C C26 2 0.1531 0.3467 0.5946 1.0
C C27 2 0.1897 0.3155 0.4154 1.0
C C28 2 0.2284 0.1518 0.5579 1.0
C C29 2 0.2364 0.5156 0.1198 1.0
C C30 2 0.2422 0.6111 0.0225 1.0
C C31 2 0.2422 0.9909 0.8346 1.0
C C32 2 0.2507 0.0130 0.0026 1.0
C C33 2 0.2535 0.1177 0.8307 1.0
C C34 2 0.2543 0.0655 0.1687 1.0
C C35 2 0.2565 0.6843 0.1732 1.0
C C36 2 0.2570 0.2205 0.9791 1.0
C C37 2 0.2708 0.8266 0.5748 1.0
C C38 2 0.2977 0.6640 0.7238 1.0
C C39 2 0.3505 0.6342 0.5437 1.0
S S40 2 0.2529 0.2122 0.1159 1.0
S S41 2 0.2561 0.0370 0.3013 1.0
S S42 2 0.2645 0.3459 0.9032 1.0
N N43 2 0.1874 0.2731 0.5179 1.0
N N44 2 0.2272 0.7117 0.0698 1.0
N N45 2 0.2466 0.9369 0.9463 1.0
N N46 2 0.2536 0.1241 0.9432 1.0
N N47 2 0.2542 0.9883 0.1105 1.0
N N48 2 0.2616 0.7579 0.2356 1.0
N N49 2 0.2769 0.5716 0.2059 1.0
N N50 2 0.3074 0.7044 0.6109 1.0
O O51 2 0.1600 0.4172 0.3763 1.0
O O52 2 0.3615 0.6618 0.4482 1.0
]
|
[0.293,0.293,0.251,0.602,0.603,0.331,0.361,0.332,0.32,0.32,0.343,0.305,0.472,0.306,0.373,0.342,0.61,0.596,0.788,0.446,1.0,0.925,0.182,0.124,0.122,0.113,0.107,0.106,0.098,0.092,0.092,0.091,0.091,0.088,0.088,0.087,0.084,0.081,0.08,0.079]
|
COD
|
2016416
|
H4LiN3O6
|
data_[Li4H16N12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5740]
_cell_length_b [7.6790]
_cell_length_c [6.3210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiH4(NO2)3]
_chemical_formula_sum '[Li4 H16 N12 O24]'
_cell_volume [556.0320]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4303 0.7500 1.0
H H1 8 0.1093 0.3140 0.2300 1.0
H H2 8 0.1750 0.4430 0.2030 1.0
N N3 8 0.0954 0.0627 0.7629 1.0
N N4 4 0.0000 0.0305 0.2500 1.0
O O5 8 0.1027 0.4094 0.1806 1.0
O O6 8 0.1036 0.2219 0.7560 1.0
O O7 8 0.1764 0.0360 0.2782 1.0
]
|
[0.311,0.877,0.719,0.39,0.311,0.905,0.642,0.289,0.823,0.679,0.411,0.664,0.347,0.8,0.524,0.946,0.36,0.497,0.642,0.29,1.0,0.277,0.269,0.195,0.188,0.151,0.106,0.102,0.096,0.095,0.083,0.071,0.062,0.056,0.052,0.051,0.04,0.04,0.036,0.035]
|
COD
|
2212060
|
C16H24Cl2N4O12
|
data_[H48C32N8Cl4O24]
loop_
_atom_type_symbol
_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 [7.0898]
_cell_length_b [17.2040]
_cell_length_c [10.0718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C8N2ClO6]
_chemical_formula_sum '[H48 C32 N8 Cl4 O24]'
_cell_volume [1144.4310]
_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 0.0046 0.5803 0.5251 1.0
H H1 4 0.0120 0.2250 0.9080 1.0
H H2 4 0.0830 0.2420 0.1810 1.0
H H3 4 0.1040 0.6140 0.7760 1.0
H H4 4 0.1150 0.1010 0.2210 1.0
H H5 4 0.1746 0.0258 0.9789 1.0
H H6 4 0.1780 0.7370 0.6980 1.0
H H7 4 0.2600 0.2110 0.1770 1.0
H H8 4 0.2782 0.1559 0.4977 1.0
H H9 4 0.2825 0.6126 0.0916 1.0
H H10 4 0.4024 0.5231 0.2747 1.0
H H11 4 0.4043 0.1084 0.7301 1.0
C C12 4 0.0292 0.0281 0.9546 1.0
C C13 4 0.0734 0.5123 0.7005 1.0
C C14 4 0.2058 0.0482 0.4082 1.0
C C15 4 0.2063 0.5307 0.9348 1.0
C C16 4 0.2791 0.1030 0.5166 1.0
C C17 4 0.2810 0.5596 0.0730 1.0
C C18 4 0.3526 0.5058 0.1808 1.0
C C19 4 0.3532 0.0741 0.6540 1.0
N N20 4 0.1219 0.5663 0.8014 1.0
N N21 4 0.1224 0.0574 0.2611 1.0
Cl Cl22 4 0.4416 0.6879 0.4690 1.0
O O23 4 0.0615 0.7180 0.6788 1.0
O O24 4 0.1330 0.2057 0.1485 1.0
O O25 4 0.3233 0.6241 0.4648 1.0
O O26 4 0.3459 0.7479 0.0099 1.0
O O27 4 0.3627 0.1839 0.9342 1.0
O O28 4 0.4479 0.7066 0.3324 1.0
]
|
[0.285,0.322,0.423,0.542,0.227,0.396,0.426,0.219,0.625,0.73,0.522,0.227,0.413,0.461,0.114,0.322,0.322,0.238,0.38,0.731,1.0,0.486,0.401,0.319,0.274,0.246,0.24,0.231,0.227,0.196,0.189,0.182,0.163,0.142,0.139,0.124,0.119,0.119,0.116,0.1]
|
COD
|
2232848
|
C12H14O14Sr
|
data_[Sr2H28C24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [6.1583]
_cell_length_b [9.4491]
_cell_length_c [13.6710]
_cell_angle_alpha [77.6140]
_cell_angle_beta [80.7460]
_cell_angle_gamma [77.0410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH14(C6O7)2]
_chemical_formula_sum '[Sr2 H28 C24 O28]'
_cell_volume [751.8879]
_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
[
Sr Sr0 2 0.0299 0.3196 0.4093 1.0
H H1 2 0.0208 0.5503 0.1398 1.0
H H2 2 0.0502 0.8645 0.0574 1.0
H H3 2 0.0559 0.0101 0.4772 0.5
H H4 2 0.1282 0.3095 0.1200 1.0
H H5 2 0.1417 0.5026 0.9103 1.0
H H6 2 0.1852 0.8374 0.7052 1.0
H H7 2 0.2756 0.2093 0.7379 1.0
H H8 2 0.3348 0.9892 0.0693 1.0
H H9 2 0.3747 0.7344 0.6961 1.0
H H10 2 0.3755 0.4002 0.7740 1.0
H H11 2 0.3856 0.2003 0.8928 1.0
H H12 2 0.4396 0.9860 0.8278 1.0
H H13 2 0.4481 0.4983 0.3833 1.0
H H14 2 0.4616 0.0284 0.6613 1.0
H H15 2 0.4752 0.4725 0.9849 0.5
C C16 2 0.0628 0.9391 0.1641 1.0
C C17 2 0.2404 0.9094 0.3932 1.0
C C18 2 0.2938 0.1700 0.1989 1.0
C C19 2 0.3007 0.6079 0.2829 1.0
C C20 2 0.3150 0.9317 0.1377 1.0
C C21 2 0.3315 0.3240 0.5990 1.0
C C22 2 0.4077 0.0093 0.2049 1.0
C C23 2 0.4139 0.2324 0.6973 1.0
C C24 2 0.4151 0.6951 0.0594 1.0
C C25 2 0.4433 0.9213 0.3127 1.0
C C26 2 0.4656 0.7781 0.1341 1.0
C C27 2 0.4994 0.6810 0.2385 1.0
O O28 2 0.0184 0.5120 0.8870 1.0
O O29 2 0.0412 0.0152 0.7623 1.0
O O30 2 0.0422 0.0982 0.9004 1.0
O O31 2 0.1292 0.6324 0.2444 1.0
O O32 2 0.1356 0.0292 0.4240 1.0
O O33 2 0.1959 0.2248 0.1176 1.0
O O34 2 0.1971 0.7871 0.4311 1.0
O O35 2 0.2390 0.7571 0.6838 1.0
O O36 2 0.2765 0.7502 0.9994 1.0
O O37 2 0.2895 0.2576 0.5382 1.0
O O38 2 0.2976 0.4647 0.5889 1.0
O O39 2 0.3026 0.2435 0.2612 1.0
O O40 2 0.3286 0.5014 0.3631 1.0
O O41 2 0.4606 0.4343 0.9385 1.0
]
|
[0.387,0.317,0.405,0.498,0.351,0.304,0.173,0.499,0.352,0.453,0.326,0.209,0.511,0.516,0.313,0.64,0.525,0.374,0.389,0.364,1.0,0.914,0.744,0.739,0.613,0.598,0.555,0.528,0.525,0.519,0.496,0.476,0.438,0.421,0.41,0.369,0.358,0.343,0.332,0.331]
|
COD
|
2222238
|
C10H10O4
|
data_[H20C20O8]
loop_
_atom_type_symbol
_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]
_cell_length_a [5.8148]
_cell_length_b [7.5413]
_cell_length_c [11.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C5O2]
_chemical_formula_sum '[H20 C20 O8]'
_cell_volume [501.1468]
_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 0.0219 0.9877 0.4635 0.758
H H1 2 0.0418 0.4402 0.2344 1.0
H H2 2 0.0579 0.3541 0.6411 0.758
H H3 2 0.0635 0.8187 0.3529 0.242
H H4 2 0.0817 0.9282 0.1539 1.0
H H5 2 0.0856 0.4534 0.5729 0.242
H H6 2 0.0935 0.4066 0.0315 1.0
H H7 2 0.1068 0.9395 0.5698 0.242
H H8 2 0.2437 0.6919 0.3976 0.758
H H9 2 0.3650 0.9391 0.5781 0.758
H H10 2 0.3934 0.6942 0.9714 1.0
H H11 2 0.4341 0.1734 0.8406 1.0
H H12 2 0.4484 0.3453 0.4945 0.758
H H13 2 0.4759 0.7953 0.4676 0.242
H H14 2 0.4931 0.9263 0.5738 0.242
C C15 2 0.0470 0.8863 0.4198 1.0
C C16 2 0.0481 0.9632 0.9801 1.0
C C17 2 0.1521 0.9764 0.0904 1.0
C C18 2 0.1552 0.0349 0.8854 1.0
C C19 2 0.1750 0.8880 0.5069 0.242
C C20 2 0.2240 0.7923 0.4431 0.758
C C21 2 0.3616 0.0614 0.1069 1.0
C C22 2 0.3637 0.1230 0.9034 1.0
C C23 2 0.4024 0.8307 0.5378 1.0
C C24 2 0.4547 0.2025 0.2869 1.0
C C25 2 0.4666 0.1355 0.0157 1.0
O O26 2 0.0629 0.0249 0.7734 1.0
O O27 2 0.3334 0.3258 0.2643 1.0
O O28 2 0.4077 0.6818 0.6186 1.0
O O29 2 0.4800 0.0608 0.2190 1.0
]
|
[0.227,0.276,0.269,0.313,0.214,0.42,0.342,0.33,0.169,0.322,0.156,0.582,0.501,0.53,0.291,0.51,0.44,0.262,0.587,0.403,1.0,0.541,0.471,0.465,0.298,0.261,0.21,0.194,0.148,0.148,0.133,0.128,0.125,0.116,0.116,0.116,0.115,0.113,0.104,0.102]
|
COD
|
7036118
|
CsGdMo2O8
|
data_[Cs2Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5289]
_cell_length_b [5.0823]
_cell_length_c [8.0563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CsGd(MoO4)2]
_chemical_formula_sum '[Cs2 Gd2 Mo4 O16]'
_cell_volume [390.0602]
_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
[
Cs Cs0 2 0.5000 0.0046 0.7500 1.0
Gd Gd1 2 0.0000 0.0385 0.7500 1.0
Mo Mo2 4 0.1966 0.4796 0.0043 1.0
O O3 4 0.0653 0.2849 0.5074 1.0
O O4 4 0.1867 0.2273 0.2054 1.0
O O5 4 0.1922 0.2310 0.8970 1.0
O O6 4 0.3571 0.3103 0.5122 1.0
]
|
[0.243,0.412,0.517,0.517,0.601,0.601,0.419,0.495,0.662,0.548,0.447,0.447,0.431,0.876,0.877,0.83,0.83,0.876,0.714,0.714,1.0,0.749,0.564,0.49,0.466,0.409,0.392,0.379,0.37,0.354,0.334,0.314,0.301,0.258,0.239,0.232,0.228,0.227,0.227,0.209]
|
COD
|
2203944
|
C24H44ClCrKO11
|
data_[K4Cr4H176C96Cl4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2440]
_cell_length_b [15.2460]
_cell_length_c [20.3020]
_cell_angle_alpha [94.5800]
_cell_angle_beta [101.0000]
_cell_angle_gamma [95.8800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCrH44C24ClO11]
_chemical_formula_sum '[K4 Cr4 H176 C96 Cl4 O44]'
_cell_volume [3080.0519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0734 0.2550 0.5143 1.0
K K1 2 0.4875 0.2359 0.9738 1.0
Cr Cr2 2 0.0643 0.5045 0.2120 1.0
Cr Cr3 2 0.0664 0.0495 0.2027 1.0
H H4 2 0.0146 0.4359 0.6495 1.0
H H5 2 0.0232 0.5205 0.6102 1.0
H H6 2 0.0329 0.2768 0.7024 1.0
H H7 2 0.0356 0.1772 0.7172 1.0
H H8 2 0.0414 0.0777 0.3613 1.0
H H9 2 0.0473 0.9894 0.3964 1.0
H H10 2 0.0519 0.3366 0.3091 1.0
H H11 2 0.0558 0.2366 0.3227 1.0
H H12 2 0.0562 0.1509 0.9067 1.0
H H13 2 0.0971 0.2911 0.8518 1.0
H H14 2 0.1004 0.1252 0.0196 1.0
H H15 2 0.1080 0.9660 0.5403 1.0
H H16 2 0.1117 0.3124 0.9301 1.0
H H17 2 0.1143 0.6282 0.9371 1.0
H H18 2 0.1146 0.7774 0.9630 1.0
H H19 2 0.1150 0.5586 0.4844 1.0
H H20 2 0.1216 0.7590 0.8866 1.0
H H21 2 0.1244 0.2279 0.0151 1.0
H H22 2 0.1301 0.8460 0.6738 1.0
H H23 2 0.1450 0.6737 0.3498 1.0
H H24 2 0.1470 0.7023 0.0600 1.0
H H25 2 0.1508 0.5993 0.0574 1.0
H H26 2 0.1694 0.9764 0.6178 1.0
H H27 2 0.1795 0.7004 0.6756 1.0
H H28 2 0.1817 0.0990 0.9202 1.0
H H29 2 0.1875 0.5536 0.4231 1.0
H H30 2 0.1899 0.8274 0.3538 1.0
H H31 2 0.1949 0.8937 0.0412 1.0
H H32 2 0.1986 0.9219 0.9303 1.0
H H33 2 0.1991 0.8358 0.4320 1.0
H H34 2 0.2009 0.6991 0.6012 1.0
H H35 2 0.2031 0.3905 0.7058 1.0
H H36 2 0.2211 0.4286 0.8878 1.0
H H37 2 0.2217 0.8163 0.1335 1.0
H H38 2 0.2228 0.1704 0.6691 1.0
H H39 2 0.2267 0.3774 0.4028 1.0
H H40 2 0.2353 0.4034 0.0146 1.0
H H41 2 0.2363 0.1591 0.3557 1.0
H H42 2 0.2445 0.1779 0.1281 1.0
H H43 2 0.2445 0.3235 0.1035 1.0
H H44 2 0.2466 0.6451 0.9096 1.0
H H45 2 0.2517 0.2422 0.7314 1.0
H H46 2 0.2566 0.6624 0.1630 1.0
H H47 2 0.2573 0.5045 0.6438 1.0
H H48 2 0.2607 0.8719 0.2457 1.0
H H49 2 0.2636 0.9903 0.0393 1.0
H H50 2 0.2710 0.3166 0.3471 1.0
H H51 2 0.2727 0.8394 0.6569 1.0
H H52 2 0.2765 0.7705 0.2435 1.0
H H53 2 0.2807 0.0489 0.4254 1.0
H H54 2 0.2836 0.7079 0.3978 1.0
H H55 2 0.2983 0.3084 0.2189 1.0
H H56 2 0.3071 0.3638 0.8563 1.0
H H57 2 0.3128 0.4941 0.0039 1.0
H H58 2 0.3341 0.1753 0.5390 1.0
H H59 2 0.3378 0.9591 0.1530 1.0
H H60 2 0.3392 0.0730 0.5409 1.0
H H61 2 0.3403 0.4838 0.5462 1.0
H H62 2 0.3406 0.3820 0.5532 1.0
H H63 2 0.3552 0.9419 0.9487 1.0
H H64 2 0.3627 0.6225 0.1268 1.0
H H65 2 0.3791 0.7882 0.5382 1.0
H H66 2 0.3824 0.3945 0.2052 1.0
H H67 2 0.3834 0.0556 0.7175 1.0
H H68 2 0.3982 0.5898 0.2970 1.0
H H69 2 0.4012 0.4605 0.1103 1.0
H H70 2 0.4150 0.1694 0.2371 1.0
H H71 2 0.4223 0.4586 0.7433 1.0
H H72 2 0.4224 0.1186 0.8297 1.0
H H73 2 0.4230 0.3570 0.7512 1.0
H H74 2 0.4284 0.6795 0.7904 1.0
H H75 2 0.4291 0.1026 0.1325 1.0
H H76 2 0.4313 0.0163 0.8289 1.0
H H77 2 0.4331 0.8264 0.7673 1.0
H H78 2 0.4411 0.5483 0.4065 1.0
H H79 2 0.4417 0.8506 0.4458 1.0
H H80 2 0.4528 0.8550 0.3223 1.0
H H81 2 0.4545 0.2374 0.3707 1.0
H H82 2 0.4598 0.1354 0.3738 1.0
H H83 2 0.4736 0.9203 0.5097 1.0
H H84 2 0.4790 0.9834 0.2690 1.0
H H85 2 0.4817 0.6886 0.7233 1.0
H H86 2 0.4842 0.8128 0.8820 1.0
H H87 2 0.4880 0.7373 0.5122 1.0
H H88 2 0.4893 0.5481 0.9337 1.0
H H89 2 0.4917 0.4815 0.3569 1.0
H H90 2 0.4924 0.1994 0.7333 1.0
H H91 2 0.4935 0.6644 0.3462 1.0
C C92 2 0.0131 0.4562 0.6053 1.0
C C93 2 0.0333 0.0513 0.4024 1.0
C C94 2 0.0570 0.2200 0.6868 1.0
C C95 2 0.0715 0.2971 0.3440 1.0
C C96 2 0.1029 0.9413 0.5825 1.0
C C97 2 0.1154 0.5782 0.4401 1.0
C C98 2 0.1490 0.1551 0.9299 1.0
C C99 2 0.1497 0.7228 0.6326 1.0
C C100 2 0.1548 0.8015 0.3899 1.0
C C101 2 0.1564 0.1717 0.0047 1.0
C C102 2 0.1604 0.3000 0.8946 1.0
C C103 2 0.1703 0.7578 0.9324 1.0
C C104 2 0.1775 0.8215 0.6409 1.0
C C105 2 0.1876 0.7088 0.3918 1.0
C C106 2 0.1985 0.6662 0.9434 1.0
C C107 2 0.2011 0.2275 0.6857 1.0
C C108 2 0.2055 0.6560 0.0615 1.0
C C109 2 0.2135 0.3179 0.3798 1.0
C C110 2 0.2490 0.4439 0.6221 1.0
C C111 2 0.2642 0.3753 0.8942 1.0
C C112 2 0.2644 0.1056 0.4467 1.0
C C113 2 0.2673 0.3817 0.6765 1.0
C C114 2 0.2723 0.9279 0.0308 1.0
C C115 2 0.2787 0.9064 0.9587 1.0
C C116 2 0.2908 0.1764 0.4010 1.0
C C117 2 0.3038 0.6685 0.1262 1.0
C C118 2 0.3146 0.8241 0.1585 1.0
C C119 2 0.3153 0.8273 0.2334 1.0
C C120 2 0.3184 0.2033 0.1085 1.0
C C121 2 0.3217 0.4325 0.0105 1.0
C C122 2 0.3303 0.3028 0.1215 1.0
C C123 2 0.3523 0.4400 0.5783 1.0
C C124 2 0.3549 0.1225 0.5151 1.0
C C125 2 0.3700 0.3303 0.1972 1.0
C C126 2 0.3870 0.9101 0.1417 1.0
C C127 2 0.4101 0.4002 0.7186 1.0
C C128 2 0.4235 0.4264 0.0724 1.0
C C129 2 0.4380 0.1885 0.3969 1.0
C C130 2 0.4434 0.1668 0.1398 1.0
C C131 2 0.4562 0.8490 0.2747 1.0
C C132 2 0.4721 0.7932 0.5337 1.0
C C133 2 0.4738 0.0717 0.8182 1.0
C C134 2 0.4747 0.0660 0.7431 1.0
C C135 2 0.4829 0.1952 0.2146 1.0
C C136 2 0.4871 0.6044 0.3250 1.0
C C137 2 0.4936 0.4581 0.6219 1.0
C C138 2 0.4974 0.8653 0.4904 1.0
C C139 2 0.4979 0.2948 0.2284 1.0
Cl Cl140 2 0.1225 0.0004 0.7781 1.0
Cl Cl141 2 0.1319 0.5586 0.7810 1.0
O O142 2 0.0126 0.6922 0.6086 1.0
O O143 2 0.0151 0.8079 0.3799 1.0
O O144 2 0.0606 0.6083 0.2196 1.0
O O145 2 0.0759 0.0191 0.1276 1.0
O O146 2 0.0783 0.1533 0.2148 1.0
O O147 2 0.0993 0.4706 0.1386 1.0
O O148 2 0.1208 0.4254 0.5779 1.0
O O149 2 0.1296 0.0962 0.4575 1.0
O O150 2 0.1343 0.8534 0.5776 1.0
O O151 2 0.1404 0.6732 0.4465 1.0
O O152 2 0.1696 0.4789 0.2742 1.0
O O153 2 0.1802 0.0249 0.2584 1.0
O O154 2 0.2251 0.2230 0.9054 1.0
O O155 2 0.2419 0.2928 0.6446 1.0
O O156 2 0.2522 0.2566 0.4285 1.0
O O157 2 0.2744 0.6592 0.0080 1.0
O O158 2 0.2895 0.8155 0.9433 1.0
O O159 2 0.2909 0.1733 0.0380 1.0
O O160 2 0.3646 0.3904 0.9549 1.0
O O161 2 0.3819 0.7526 0.1363 1.0
O O162 2 0.3914 0.9073 0.0722 1.0
O O163 2 0.4298 0.3372 0.0869 1.0
]
|
[0.247,0.156,0.285,0.223,0.333,0.223,0.222,0.215,0.208,0.119,0.284,0.312,0.214,0.275,0.202,0.299,0.271,0.21,0.17,0.474,1.0,0.987,0.76,0.735,0.574,0.546,0.505,0.493,0.49,0.488,0.472,0.471,0.449,0.423,0.421,0.414,0.393,0.374,0.328,0.325]
|
COD
|
2215940
|
C26H26N4O10
|
data_[H104C104N16O40]
loop_
_atom_type_symbol
_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 [29.4110]
_cell_length_b [6.7310]
_cell_length_c [13.5110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C13N2O5]
_chemical_formula_sum '[H104 C104 N16 O40]'
_cell_volume [2498.5605]
_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 0.0282 0.3693 0.9249 1.0
H H1 8 0.0399 0.1823 0.2468 1.0
H H2 8 0.0448 0.2835 0.6486 1.0
H H3 8 0.0751 0.1864 0.1190 1.0
H H4 8 0.1108 0.3692 0.0081 1.0
H H5 8 0.1278 0.2924 0.7324 1.0
H H6 8 0.1582 0.1794 0.1684 1.0
H H7 8 0.1879 0.4369 0.9724 1.0
H H8 8 0.1883 0.2210 0.9709 1.0
H H9 8 0.1937 0.3322 0.8836 1.0
H H10 8 0.2066 0.1763 0.3435 1.0
H H11 8 0.2185 0.3370 0.7192 1.0
H H12 8 0.2483 0.4060 0.8133 1.0
C C13 8 0.0267 0.3264 0.7771 1.0
C C14 8 0.0480 0.3521 0.8850 1.0
C C15 8 0.0578 0.3025 0.7215 1.0
C C16 8 0.0736 0.1805 0.2661 1.0
C C17 8 0.0946 0.1827 0.1904 1.0
C C18 8 0.0973 0.3529 0.9351 1.0
C C19 8 0.1028 0.1757 0.3698 1.0
C C20 8 0.1076 0.3061 0.7714 1.0
C C21 8 0.1268 0.3298 0.8775 1.0
C C22 8 0.1441 0.1796 0.2200 1.0
C C23 8 0.1530 0.1746 0.4026 1.0
C C24 8 0.1730 0.1768 0.3246 1.0
C C25 8 0.1875 0.1723 0.5151 1.0
N N26 8 0.0794 0.1705 0.4482 1.0
N N27 8 0.1792 0.3298 0.9313 1.0
O O28 8 0.0355 0.1668 0.4184 1.0
O O29 8 0.1045 0.1729 0.5401 1.0
O O30 8 0.2011 0.3356 0.5594 1.0
O O31 8 0.2024 0.0065 0.5541 1.0
O O32 8 0.2254 0.3304 0.7835 1.0
]
|
[0.194,0.156,0.303,0.334,0.625,0.347,0.387,0.437,0.769,0.474,0.625,0.477,0.601,0.87,0.539,0.601,0.662,0.517,0.605,0.692,1.0,0.959,0.571,0.384,0.247,0.213,0.207,0.203,0.202,0.179,0.155,0.151,0.132,0.119,0.103,0.089,0.089,0.072,0.072,0.071]
|
COD
|
2214722
|
C14H18N4O8
|
data_[H36C28N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3182]
_cell_length_b [12.4523]
_cell_length_c [9.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C7(NO2)2]
_chemical_formula_sum '[H36 C28 N8 O16]'
_cell_volume [872.4012]
_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 0.0342 0.7970 0.7939 0.379
H H1 2 0.0400 0.7684 0.6272 0.379
H H2 2 0.0499 0.9505 0.6737 0.379
H H3 2 0.0551 0.0905 0.0201 1.0
H H4 2 0.0655 0.9008 0.6717 0.621
H H5 2 0.0666 0.7836 0.1069 1.0
H H6 2 0.0831 0.4763 0.3201 0.621
H H7 2 0.0854 0.3095 0.2051 0.621
H H8 2 0.1169 0.2553 0.3698 0.621
H H9 2 0.1357 0.2644 0.3461 0.379
H H10 2 0.1363 0.4424 0.3201 0.379
H H11 2 0.1399 0.0483 0.1951 1.0
H H12 2 0.1469 0.8651 0.2471 1.0
H H13 2 0.2504 0.7135 0.4506 1.0
H H14 2 0.2581 0.3306 0.3488 0.621
H H15 2 0.3354 0.0311 0.9177 1.0
H H16 2 0.3430 0.8497 0.9929 1.0
H H17 2 0.3884 0.7783 0.5870 1.0
H H18 2 0.4159 0.7575 0.4270 1.0
H H19 2 0.4160 0.1428 0.3836 1.0
H H20 2 0.4179 0.0657 0.7942 1.0
H H21 2 0.4276 0.7640 0.9168 1.0
H H22 2 0.4431 0.5774 0.4816 1.0
C C23 2 0.0270 0.3013 0.3190 0.379
C C24 2 0.0460 0.0368 0.0943 1.0
C C25 2 0.0532 0.8542 0.1461 1.0
C C26 2 0.0577 0.4107 0.3648 1.0
C C27 2 0.0695 0.4837 0.6125 1.0
C C28 2 0.1360 0.3187 0.3182 0.621
C C29 2 0.1582 0.4662 0.7919 1.0
C C30 2 0.2533 0.3029 0.9243 1.0
C C31 2 0.2634 0.5736 0.0172 1.0
C C32 2 0.3601 0.4613 0.8587 1.0
C C33 2 0.3715 0.7279 0.5023 1.0
C C34 2 0.4298 0.0173 0.8816 1.0
C C35 2 0.4365 0.8373 0.9552 1.0
C C36 2 0.4485 0.4931 0.7429 1.0
C C37 2 0.4611 0.6295 0.5660 1.0
N N38 2 0.1115 0.3603 0.8318 1.0
N N39 2 0.1186 0.5490 0.8846 1.0
N N40 2 0.3998 0.3518 0.9155 1.0
N N41 2 0.4068 0.5376 0.9895 1.0
O O42 2 0.0440 0.0452 0.4466 1.0
O O43 2 0.0609 0.9335 0.0366 1.0
O O44 2 0.1329 0.4150 0.5383 1.0
O O45 2 0.2527 0.2214 0.9963 1.0
O O46 2 0.2645 0.6226 0.1321 1.0
O O47 2 0.3918 0.5885 0.6825 1.0
O O48 2 0.4210 0.9097 0.8284 1.0
O O49 2 0.4464 0.9393 0.2830 1.0
]
|
[0.234,0.079,0.141,0.141,0.409,0.277,0.137,0.236,0.255,0.316,0.257,0.21,0.273,0.346,0.346,0.409,0.487,0.273,0.149,0.197,1.0,0.538,0.46,0.453,0.416,0.408,0.399,0.394,0.392,0.388,0.384,0.374,0.358,0.358,0.306,0.305,0.3,0.299,0.296,0.279]
|
COD
|
2017746
|
C7H8N2O4S
|
data_[H32C28S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3372]
_cell_length_b [22.4153]
_cell_length_c [7.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7S(NO2)2]
_chemical_formula_sum '[H32 C28 S4 N8 O16]'
_cell_volume [909.2953]
_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 0.0612 0.1048 0.3099 1.0
H H1 4 0.0612 0.1254 0.8270 1.0
H H2 4 0.1417 0.7382 0.1673 1.0
H H3 4 0.2646 0.5545 0.7429 1.0
H H4 4 0.2880 0.1021 0.8383 1.0
H H5 4 0.2966 0.2035 0.7440 1.0
H H6 4 0.3191 0.2034 0.2590 1.0
H H7 4 0.3751 0.0475 0.3110 1.0
C C8 4 0.0510 0.0639 0.2854 1.0
C C9 4 0.0516 0.0420 0.7824 1.0
C C10 4 0.2270 0.0315 0.2865 1.0
C C11 4 0.3358 0.6808 0.1780 1.0
C C12 4 0.3685 0.6728 0.7006 1.0
C C13 4 0.4472 0.2188 0.7723 1.0
C C14 4 0.4617 0.2223 0.2817 1.0
S S15 4 0.1996 0.5202 0.2674 1.0
N N16 4 0.1442 0.0960 0.8202 1.0
N N17 4 0.1678 0.5285 0.7474 1.0
O O18 4 0.1316 0.7018 0.1545 1.0
O O19 4 0.1644 0.6885 0.6754 1.0
O O20 4 0.3652 0.6279 0.1681 1.0
O O21 4 0.4319 0.6199 0.7064 1.0
]
|
[0.088,0.407,0.177,0.297,0.859,0.513,0.427,0.187,0.479,0.905,0.917,0.947,0.801,0.53,0.731,0.768,0.865,0.598,0.234,0.409,1.0,0.354,0.193,0.141,0.122,0.11,0.1,0.097,0.096,0.065,0.06,0.059,0.053,0.053,0.048,0.046,0.043,0.042,0.041,0.041]
|
COD
|
2209353
|
C15H9Cl2NO3S
|
data_[H36C60S4N4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8420]
_cell_length_b [25.5360]
_cell_length_c [7.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C15SNCl2O3]
_chemical_formula_sum '[H36 C60 S4 N4 Cl8 O12]'
_cell_volume [1456.5051]
_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 0.1083 0.6767 0.2529 1.0
H H1 4 0.1613 0.5840 0.4816 1.0
H H2 4 0.1635 0.1775 0.4672 1.0
H H3 4 0.2317 0.5356 0.7494 1.0
H H4 4 0.2361 0.0429 0.7067 1.0
H H5 4 0.2967 0.2434 0.0901 1.0
H H6 4 0.3604 0.6185 0.9236 1.0
H H7 4 0.3689 0.7267 0.4656 1.0
H H8 4 0.4985 0.6937 0.0612 1.0
C C9 4 0.0550 0.7084 0.2073 1.0
C C10 4 0.0646 0.6958 0.7045 1.0
C C11 4 0.1042 0.1973 0.9318 1.0
C C12 4 0.1059 0.2090 0.4244 1.0
C C13 4 0.1421 0.7446 0.7756 1.0
C C14 4 0.1871 0.2434 0.9976 1.0
C C15 4 0.1907 0.5487 0.4806 1.0
C C16 4 0.1922 0.5250 0.3202 1.0
C C17 4 0.2332 0.5197 0.6404 1.0
C C18 4 0.2358 0.0273 0.8165 1.0
C C19 4 0.2782 0.0328 0.1409 1.0
C C20 4 0.2789 0.0563 0.9768 1.0
C C21 4 0.3022 0.6502 0.8866 1.0
C C22 4 0.3117 0.7426 0.9138 1.0
C C23 4 0.3889 0.6957 0.9692 1.0
S S24 4 0.3350 0.1229 0.9606 1.0
N N25 4 0.1448 0.6488 0.7608 1.0
Cl Cl26 4 0.1377 0.5610 0.1180 1.0
Cl Cl27 4 0.3253 0.0671 0.3455 1.0
O O28 4 0.1756 0.1492 0.0139 1.0
O O29 4 0.3192 0.1344 0.7750 1.0
O O30 4 0.4985 0.1348 0.0983 1.0
]
|
[0.559,0.272,0.175,0.418,0.156,0.543,0.261,0.274,0.439,0.413,0.266,0.283,0.604,0.336,0.409,0.851,0.814,0.696,0.702,0.326,1.0,0.99,0.592,0.592,0.537,0.476,0.439,0.389,0.36,0.338,0.332,0.321,0.297,0.293,0.291,0.288,0.277,0.243,0.23,0.218]
|
COD
|
2229886
|
C30H26Cl2FN3O2
|
data_[H104C120N12Cl8O8F4]
loop_
_atom_type_symbol
_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 [16.6940]
_cell_length_b [8.7050]
_cell_length_c [21.8723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C30N3Cl2O2F]
_chemical_formula_sum '[H104 C120 N12 Cl8 O8 F4]'
_cell_volume [2612.9824]
_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 0.0063 0.1663 0.4733 1.0
H H1 4 0.0255 0.0055 0.9353 1.0
H H2 4 0.0546 0.0497 0.8809 1.0
H H3 4 0.0680 0.7010 0.5429 1.0
H H4 4 0.0694 0.6932 0.2696 1.0
H H5 4 0.0926 0.0649 0.3868 1.0
H H6 4 0.1046 0.1322 0.9581 1.0
H H7 4 0.1066 0.5254 0.1241 1.0
H H8 4 0.1464 0.2113 0.3273 1.0
H H9 4 0.1702 0.1980 0.2158 1.0
H H10 4 0.1976 0.7444 0.5410 1.0
H H11 4 0.2050 0.1590 0.6214 1.0
H H12 4 0.2510 0.5007 0.3747 1.0
H H13 4 0.2791 0.0169 0.9929 1.0
H H14 4 0.2870 0.6642 0.9986 1.0
H H15 4 0.2871 0.6776 0.6739 1.0
H H16 4 0.2966 0.2495 0.5807 1.0
H H17 4 0.3381 0.6784 0.2256 1.0
H H18 4 0.3780 0.5036 0.6203 1.0
H H19 4 0.3794 0.6641 0.8854 1.0
H H20 4 0.3856 0.0255 0.2488 1.0
H H21 4 0.4210 0.2177 0.8936 1.0
H H22 4 0.4279 0.7203 0.3608 1.0
H H23 4 0.4305 0.0271 0.3342 1.0
H H24 4 0.4639 0.5970 0.8012 1.0
H H25 4 0.4788 0.6988 0.4789 1.0
C C26 4 0.0449 0.0882 0.9174 1.0
C C27 4 0.0500 0.7230 0.0655 1.0
C C28 4 0.0772 0.6306 0.8329 1.0
C C29 4 0.0852 0.7034 0.7808 1.0
C C30 4 0.0990 0.0208 0.3511 1.0
C C31 4 0.1173 0.6176 0.7457 1.0
C C32 4 0.1260 0.6582 0.6824 1.0
C C33 4 0.1306 0.1081 0.3156 1.0
C C34 4 0.1344 0.6163 0.1163 1.0
C C35 4 0.1380 0.0377 0.2630 1.0
C C36 4 0.1595 0.0003 0.1697 1.0
C C37 4 0.1919 0.5594 0.0870 1.0
C C38 4 0.1946 0.7037 0.1925 1.0
C C39 4 0.2171 0.5978 0.2570 1.0
C C40 4 0.2173 0.6534 0.0494 1.0
C C41 4 0.2220 0.0925 0.5973 1.0
C C42 4 0.2711 0.5994 0.0240 1.0
C C43 4 0.2765 0.1475 0.5727 1.0
C C44 4 0.2943 0.7364 0.7144 1.0
C C45 4 0.2962 0.6462 0.3342 1.0
C C46 4 0.2995 0.5740 0.3900 1.0
C C47 4 0.3006 0.0504 0.5365 1.0
C C48 4 0.3391 0.5318 0.5153 1.0
C C49 4 0.3665 0.5914 0.4705 1.0
C C50 4 0.3668 0.7314 0.8454 1.0
C C51 4 0.3983 0.5430 0.5917 1.0
C C52 4 0.4097 0.5373 0.7920 1.0
C C53 4 0.4577 0.6595 0.5070 1.0
C C54 4 0.4818 0.1711 0.9166 1.0
C C55 4 0.4876 0.6131 0.6252 1.0
N N56 4 0.0311 0.7056 0.6164 1.0
N N57 4 0.1618 0.1040 0.2171 1.0
N N58 4 0.3328 0.6396 0.7796 1.0
Cl Cl59 4 0.3670 0.1175 0.5027 1.0
Cl Cl60 4 0.4350 0.1243 0.7783 1.0
O O61 4 0.1742 0.0289 0.1223 1.0
O O62 4 0.1742 0.0234 0.7455 1.0
F F63 4 0.0458 0.7147 0.8681 1.0
]
|
[0.443,0.269,0.298,0.576,0.199,0.244,0.252,0.482,0.354,0.62,0.145,0.166,0.47,0.305,0.266,0.372,0.525,0.422,0.364,0.515,1.0,0.925,0.778,0.434,0.43,0.377,0.339,0.248,0.237,0.229,0.227,0.226,0.225,0.213,0.213,0.195,0.192,0.191,0.18,0.177]
|
COD
|
2200865
|
C10H19ClN2O8
|
data_[H38.0C20N4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8480]
_cell_length_b [7.3951]
_cell_length_c [12.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C10N2ClO8]
_chemical_formula_sum '[H38.0 C20 N4 Cl2 O16]'
_cell_volume [744.7412]
_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 0.0492 0.7738 0.4620 0.24
H H1 2 0.0494 0.7578 0.6273 0.24
H H2 2 0.0514 0.7595 0.5041 0.76
H H3 2 0.0609 0.0174 0.1322 0.72
H H4 2 0.0613 0.0065 0.1544 0.28
H H5 2 0.0641 0.9700 0.6202 0.24
H H6 2 0.0668 0.0446 0.0002 0.28
H H7 2 0.0754 0.9939 0.6164 0.76
H H8 2 0.1112 0.9152 0.4290 0.76
H H9 2 0.1442 0.9580 0.4544 0.24
H H10 2 0.1627 0.8572 0.9450 0.72
H H11 2 0.1663 0.7742 0.2111 1.0
H H12 2 0.1668 0.6428 0.0608 1.0
H H13 2 0.1960 0.8222 0.9288 0.28
H H14 2 0.2252 0.7825 0.7009 0.76
H H15 2 0.2290 0.4020 0.2810 1.0
H H16 2 0.2293 0.1380 0.0005 0.72
H H17 2 0.2376 0.0713 0.5605 0.76
H H18 2 0.2465 0.1399 0.0066 0.28
H H19 2 0.2843 0.7986 0.7195 0.24
H H20 2 0.3432 0.8338 0.2049 1.0
H H21 2 0.3517 0.9616 0.6544 0.24
H H22 2 0.3630 0.8422 0.9426 0.72
H H23 2 0.3666 0.6048 0.6011 1.0
H H24 2 0.3667 0.6549 0.0731 1.0
H H25 2 0.3743 0.9232 0.6880 0.76
H H26 2 0.3818 0.8782 0.9631 0.28
H H27 2 0.3842 0.8199 0.4309 1.0
H H28 2 0.3998 0.0730 0.0560 0.72
H H29 2 0.4943 0.7429 0.5796 1.0
C C30 2 0.1430 0.8433 0.4895 1.0
C C31 2 0.1797 0.9616 0.5814 0.76
C C32 2 0.1830 0.0340 0.0271 0.28
C C33 2 0.1845 0.0128 0.1437 1.0
C C34 2 0.2427 0.1478 0.2243 1.0
C C35 2 0.2621 0.7247 0.0714 1.0
C C36 2 0.2662 0.8622 0.9872 1.0
C C37 2 0.2814 0.0425 0.0419 0.72
C C38 2 0.2924 0.8481 0.6506 1.0
C C39 2 0.2930 0.5605 0.4187 1.0
C C40 2 0.3080 0.7429 0.4713 1.0
C C41 2 0.1192 0.8570 0.6027 0.24
N N42 2 0.2428 0.8288 0.1701 1.0
N N43 2 0.3818 0.7193 0.5794 1.0
Cl Cl44 2 0.2541 0.3333 0.7870 1.0
O O45 2 0.1316 0.1989 0.8086 1.0
O O46 2 0.1743 0.3035 0.2113 1.0
O O47 2 0.1820 0.4414 0.7083 1.0
O O48 2 0.2380 0.5672 0.3241 1.0
O O49 2 0.2853 0.4403 0.8744 1.0
O O50 2 0.3298 0.4238 0.4672 1.0
O O51 2 0.3390 0.1049 0.2919 1.0
O O52 2 0.4024 0.2560 0.7501 1.0
]
|
[0.267,0.241,0.2,0.336,0.241,0.297,0.379,0.252,0.148,0.346,0.297,0.231,0.442,0.297,0.309,0.199,0.306,0.153,0.379,0.428,1.0,0.453,0.321,0.276,0.263,0.203,0.153,0.152,0.15,0.123,0.12,0.098,0.097,0.093,0.09,0.088,0.087,0.084,0.081,0.078]
|
COD
|
2017250
|
C22H17N3O2
|
data_[H68C88N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8550]
_cell_length_b [12.3840]
_cell_length_c [14.7910]
_cell_angle_alpha [111.9500]
_cell_angle_beta [99.5600]
_cell_angle_gamma [109.6300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C22N3O2]
_chemical_formula_sum '[H68 C88 N12 O8]'
_cell_volume [1788.1923]
_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 0.0070 0.5133 0.1355 1.0
H H1 2 0.0214 0.2886 0.5157 1.0
H H2 2 0.0299 0.6140 0.4260 1.0
H H3 2 0.0390 0.7706 0.1159 1.0
H H4 2 0.0454 0.2493 0.2863 1.0
H H5 2 0.0510 0.0194 0.5904 1.0
H H6 2 0.0766 0.4292 0.5277 1.0
H H7 2 0.0806 0.8791 0.4177 1.0
H H8 2 0.0900 0.6521 0.6820 1.0
H H9 2 0.0928 0.1262 0.8923 1.0
H H10 2 0.1228 0.7696 0.2706 1.0
H H11 2 0.1446 0.4120 0.1033 1.0
H H12 2 0.1554 0.2735 0.1755 1.0
H H13 2 0.1695 0.9240 0.9552 1.0
H H14 2 0.2045 0.3245 0.4736 1.0
H H15 2 0.2242 0.0327 0.1352 1.0
H H16 2 0.2429 0.7266 0.9563 1.0
H H17 2 0.2656 0.8502 0.4979 1.0
H H18 2 0.2663 0.1870 0.3556 1.0
H H19 2 0.3144 0.7106 0.3724 1.0
H H20 2 0.3239 0.8368 0.1370 1.0
H H21 2 0.3317 0.6915 0.6855 1.0
H H22 2 0.3329 0.2273 0.6905 1.0
H H23 2 0.3570 0.4535 0.9592 1.0
H H24 2 0.3735 0.2483 0.2283 1.0
H H25 2 0.3804 0.8474 0.8608 1.0
H H26 2 0.3831 0.5524 0.5607 1.0
H H27 2 0.3938 0.0895 0.5718 1.0
H H28 2 0.4110 0.2503 0.9618 1.0
H H29 2 0.4234 0.7569 0.2290 1.0
H H30 2 0.4405 0.5656 0.1393 1.0
H H31 2 0.4602 0.9976 0.9112 1.0
H H32 2 0.4652 0.3582 0.1426 1.0
H H33 2 0.4711 0.9071 0.8088 1.0
C C34 2 0.0151 0.4588 0.1658 1.0
C C35 2 0.0199 0.8127 0.1764 1.0
C C36 2 0.0340 0.0632 0.6516 1.0
C C37 2 0.0370 0.3016 0.2537 1.0
C C38 2 0.0423 0.6389 0.7265 1.0
C C39 2 0.0439 0.3776 0.5604 1.0
C C40 2 0.0441 0.8764 0.3534 1.0
C C41 2 0.0554 0.5605 0.7705 1.0
C C42 2 0.0586 0.1261 0.8286 1.0
C C43 2 0.0707 0.8138 0.2673 1.0
C C44 2 0.0875 0.0631 0.7424 1.0
C C45 2 0.0947 0.3985 0.1463 1.0
C C46 2 0.1043 0.3195 0.1898 1.0
C C47 2 0.1449 0.5016 0.7551 1.0
C C48 2 0.1720 0.9994 0.7445 1.0
C C49 2 0.2300 0.0133 0.9933 1.0
C C50 2 0.2322 0.3792 0.6738 1.0
C C51 2 0.2399 0.5051 0.8250 1.0
C C52 2 0.2435 0.2769 0.4941 1.0
C C53 2 0.2528 0.0067 0.8272 1.0
C C54 2 0.2622 0.2905 0.5942 1.0
C C55 2 0.2626 0.0775 0.0996 1.0
C C56 2 0.2627 0.8777 0.6808 1.0
C C57 2 0.2799 0.1968 0.4246 1.0
C C58 2 0.2823 0.6924 0.9935 1.0
C C59 2 0.2849 0.0775 0.9415 1.0
C C60 2 0.2893 0.5775 0.9391 1.0
C C61 2 0.2905 0.7900 0.5114 1.0
C C62 2 0.2958 0.7873 0.6056 1.0
C C63 2 0.3187 0.7073 0.4367 1.0
C C64 2 0.3188 0.2197 0.6221 1.0
C C65 2 0.3293 0.6964 0.6220 1.0
C C66 2 0.3308 0.7581 0.1007 1.0
C C67 2 0.3352 0.1287 0.4552 1.0
C C68 2 0.3491 0.5317 0.9952 1.0
C C69 2 0.3503 0.2045 0.1544 1.0
C C70 2 0.3527 0.6202 0.4565 1.0
C C71 2 0.3554 0.1388 0.5536 1.0
C C72 2 0.3588 0.6132 0.5476 1.0
C C73 2 0.3724 0.2054 0.9973 1.0
C C74 2 0.3898 0.7114 0.1548 1.0
C C75 2 0.3994 0.5989 0.1023 1.0
C C76 2 0.4048 0.2689 0.1040 1.0
C C77 2 0.4145 0.9195 0.8470 1.0
N N78 2 0.1412 0.4216 0.6581 1.0
N N79 2 0.1794 0.9188 0.6538 1.0
N N80 2 0.2935 0.4289 0.7740 1.0
N N81 2 0.3103 0.9289 0.7862 1.0
N N82 2 0.3741 0.0439 0.3812 1.0
N N83 2 0.3869 0.5339 0.3785 1.0
O O84 2 0.3783 0.0543 0.3027 1.0
O O85 2 0.3980 0.4443 0.3901 1.0
O O86 2 0.4005 0.9658 0.4005 1.0
O O87 2 0.4012 0.5537 0.3058 1.0
]
|
[0.322,0.479,0.225,0.358,0.302,0.507,0.415,0.306,0.488,0.465,0.355,0.242,0.475,0.177,0.22,0.54,0.568,0.587,0.565,0.564,1.0,0.866,0.834,0.682,0.677,0.672,0.662,0.603,0.595,0.584,0.581,0.532,0.503,0.5,0.489,0.484,0.478,0.472,0.464,0.452]
|
COD
|
2014358
|
C12H14CdN6O7
|
data_[Cd4H56C48N24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3240]
_cell_length_b [13.7493]
_cell_length_c [15.9016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH14C12N6O7]
_chemical_formula_sum '[Cd4 H56 C48 N24 O28]'
_cell_volume [1601.1627]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1379 0.7432 0.7970 1.0
H H1 4 0.1380 0.2499 0.9944 1.0
H H2 4 0.1735 0.0103 0.7099 1.0
H H3 4 0.2097 0.2328 0.0855 1.0
H H4 4 0.2302 0.1169 0.6908 1.0
H H5 4 0.2898 0.1447 0.8735 1.0
H H6 4 0.3367 0.6296 0.1204 1.0
H H7 4 0.4027 0.6197 0.3143 1.0
H H8 4 0.4226 0.1222 0.0392 1.0
H H9 4 0.4344 0.0653 0.5899 1.0
H H10 4 0.4447 0.2158 0.9856 1.0
H H11 4 0.4475 0.0750 0.8999 1.0
H H12 4 0.4746 0.5960 0.0529 1.0
H H13 4 0.4786 0.0085 0.6721 1.0
H H14 4 0.4837 0.1875 0.2286 1.0
C C15 4 0.0482 0.1224 0.0440 1.0
C C16 4 0.0614 0.0368 0.9939 1.0
C C17 4 0.0626 0.0601 0.6006 1.0
C C18 4 0.0686 0.5033 0.0298 1.0
C C19 4 0.1865 0.2018 0.0323 1.0
C C20 4 0.1992 0.0232 0.9326 1.0
C C21 4 0.2108 0.5722 0.0176 1.0
C C22 4 0.2109 0.0539 0.6662 1.0
C C23 4 0.3340 0.1028 0.9176 1.0
C C24 4 0.3637 0.5790 0.0809 1.0
C C25 4 0.3645 0.1624 0.9974 1.0
C C26 4 0.3890 0.0172 0.6281 1.0
N N27 4 0.0709 0.6240 0.8933 1.0
N N28 4 0.0837 0.6311 0.4007 1.0
N N29 4 0.1435 0.1660 0.3039 1.0
N N30 4 0.2105 0.5580 0.3898 1.0
N N31 4 0.2110 0.6301 0.9518 1.0
N N32 4 0.2307 0.5788 0.6962 1.0
O O33 4 0.0278 0.6593 0.1903 1.0
O O34 4 0.0708 0.6106 0.6918 1.0
O O35 4 0.2048 0.2176 0.2456 1.0
O O36 4 0.2428 0.1239 0.3538 1.0
O O37 4 0.2765 0.5027 0.6629 1.0
O O38 4 0.3435 0.6286 0.7382 1.0
O O39 4 0.4107 0.6771 0.2891 1.0
]
|
[0.134,0.232,0.189,0.433,0.197,0.436,0.443,0.406,0.4,0.33,0.473,0.317,0.528,0.32,0.299,0.368,0.456,0.455,0.486,0.531,1.0,0.936,0.729,0.707,0.706,0.638,0.622,0.61,0.565,0.562,0.507,0.492,0.486,0.476,0.475,0.444,0.434,0.422,0.395,0.381]
|
COD
|
2202715
|
C21H15Cl2N5O2S
|
data_[H60C84S4N20Cl8.0O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.1300]
_cell_length_b [6.3570]
_cell_length_c [17.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21SN5(ClO)2]
_chemical_formula_sum '[H60 C84 S4 N20 Cl8.0 O8]'
_cell_volume [2112.4333]
_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 0.0067 0.1515 0.9310 1.0
H H1 4 0.0113 0.0038 0.3956 1.0
H H2 4 0.0225 0.6681 0.7384 1.0
H H3 4 0.0869 0.2089 0.6337 1.0
H H4 4 0.0956 0.5107 0.5568 1.0
H H5 4 0.2231 0.2112 0.6364 1.0
H H6 4 0.2260 0.6051 0.7282 1.0
H H7 4 0.2805 0.1191 0.0045 0.542
H H8 4 0.2849 0.1199 0.0002 0.458
H H9 4 0.2929 0.0372 0.2487 1.0
H H10 4 0.2992 0.7060 0.7379 1.0
H H11 4 0.3435 0.1210 0.1333 1.0
H H12 4 0.3583 0.6234 0.6361 1.0
H H13 4 0.3702 0.0104 0.7948 0.542
H H14 4 0.4014 0.5640 0.3247 0.458
H H15 4 0.4200 0.7157 0.5607 0.542
H H16 4 0.4229 0.7484 0.0893 0.458
H H17 4 0.4940 0.1381 0.4689 0.458
H H18 4 0.4986 0.7193 0.9905 0.542
C C19 4 0.0304 0.5581 0.1005 1.0
C C20 4 0.0329 0.7356 0.5786 1.0
C C21 4 0.0613 0.6930 0.7835 1.0
C C22 4 0.0883 0.0707 0.6168 1.0
C C23 4 0.0938 0.6513 0.5707 1.0
C C24 4 0.1486 0.5135 0.1070 1.0
C C25 4 0.1516 0.7216 0.0837 1.0
C C26 4 0.1577 0.6450 0.8707 1.0
C C27 4 0.1684 0.5466 0.4484 1.0
C C28 4 0.2248 0.7318 0.5820 1.0
C C29 4 0.2335 0.6694 0.4980 1.0
C C30 4 0.2620 0.5508 0.1094 1.0
C C31 4 0.2702 0.5846 0.7194 1.0
C C32 4 0.2995 0.5216 0.5210 1.0
C C33 4 0.3237 0.5151 0.6133 1.0
C C34 4 0.3331 0.0041 0.8902 0.542
C C35 4 0.3480 0.5637 0.4698 0.542
C C36 4 0.3559 0.5355 0.4126 0.458
C C37 4 0.3623 0.5917 0.4919 0.458
C C38 4 0.3802 0.5349 0.3481 0.542
C C39 4 0.4057 0.6016 0.3778 0.458
C C40 4 0.4100 0.6704 0.5074 0.542
C C41 4 0.4186 0.7140 0.5363 0.458
C C42 4 0.4422 0.6416 0.3857 0.542
C C43 4 0.4571 0.7093 0.4653 0.542
C C44 4 0.4619 0.7239 0.4222 0.458
C C45 4 0.4684 0.7199 0.0014 0.458
S S46 4 0.2395 0.5941 0.9385 1.0
N N47 4 0.0653 0.6393 0.3274 1.0
N N48 4 0.1166 0.5526 0.8061 1.0
N N49 4 0.1292 0.6723 0.3854 1.0
N N50 4 0.2144 0.0824 0.6215 1.0
N N51 4 0.2590 0.5539 0.6328 1.0
Cl Cl52 4 0.2553 0.1239 0.8403 0.542
Cl Cl53 4 0.2834 0.0968 0.8523 0.458
Cl Cl54 4 0.4775 0.1941 0.6225 0.458
Cl Cl55 4 0.4976 0.6964 0.3305 0.542
O O56 4 0.1531 0.1279 0.9625 1.0
O O57 4 0.3231 0.5125 0.1180 1.0
]
|
[0.206,0.349,0.334,0.103,0.166,0.392,0.448,0.312,0.24,0.494,0.715,0.345,0.892,0.34,0.49,0.205,0.521,0.829,0.511,0.179,1.0,0.717,0.542,0.524,0.498,0.486,0.473,0.458,0.363,0.333,0.325,0.325,0.322,0.317,0.299,0.286,0.265,0.251,0.244,0.244]
|
COD
|
2216915
|
C8H14CdN2O6
|
data_[Cd4H56C32N8O24]
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 [Pbcn]
_cell_length_a [15.1530]
_cell_length_b [8.0060]
_cell_length_c [10.4030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdH14C8(NO3)2]
_chemical_formula_sum '[Cd4 H56 C32 N8 O24]'
_cell_volume [1262.0391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.3339 0.7500 1.0
H H1 8 0.0815 0.0255 0.6349 1.0
H H2 8 0.1451 0.2041 0.0521 1.0
H H3 8 0.1675 0.3429 0.1579 1.0
H H4 8 0.1932 0.2395 0.3887 1.0
H H5 8 0.2030 0.0418 0.4066 1.0
H H6 8 0.2227 0.3555 0.8312 1.0
H H7 8 0.2444 0.2277 0.1010 1.0
C C8 8 0.0427 0.4507 0.4807 1.0
C C9 8 0.1114 0.0147 0.7148 1.0
C C10 8 0.1822 0.2309 0.1264 1.0
C C11 8 0.2139 0.1360 0.3485 1.0
N N12 8 0.1667 0.1091 0.2281 1.0
O O13 8 0.0741 0.3508 0.5617 1.0
O O14 8 0.0744 0.4781 0.3715 1.0
O O15 8 0.0950 0.1200 0.8003 1.0
]
|
[0.13,0.385,0.391,0.247,0.361,0.2,0.816,0.844,0.168,0.546,0.475,0.797,0.839,0.364,0.494,0.38,0.389,0.41,0.25,0.457,1.0,0.754,0.741,0.708,0.547,0.484,0.472,0.439,0.429,0.425,0.387,0.382,0.374,0.337,0.328,0.314,0.31,0.305,0.296,0.28]
|
COD
|
2238976
|
C20H18N2NiO8
|
data_[Ni4H72C80N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.1032]
_cell_length_b [6.9925]
_cell_length_c [12.3366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH18C20(NO4)2]
_chemical_formula_sum '[Ni4 H72 C80 N8 O32]'
_cell_volume [1901.6798]
_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 0.4479 0.2500 1.0
H H1 8 0.0400 0.4550 0.9300 1.0
H H2 8 0.0430 0.2160 0.6184 1.0
H H3 8 0.0431 0.1108 0.1170 1.0
H H4 8 0.0721 0.3960 0.4070 1.0
H H5 8 0.1493 0.0224 0.5445 1.0
H H6 8 0.1532 0.4568 0.5470 1.0
H H7 8 0.1686 0.2187 0.7952 1.0
H H8 8 0.2417 0.4355 0.4599 1.0
H H9 8 0.2424 0.2559 0.2904 1.0
C C10 8 0.0250 0.1506 0.6733 1.0
C C11 8 0.0252 0.0463 0.1723 1.0
C C12 8 0.1321 0.3907 0.2394 1.0
C C13 8 0.1480 0.0529 0.9822 1.0
C C14 8 0.1889 0.4908 0.0787 1.0
C C15 8 0.1890 0.3983 0.1787 1.0
C C16 8 0.2042 0.1658 0.8267 1.0
C C17 8 0.2045 0.0706 0.9264 1.0
C C18 8 0.2420 0.4958 0.5271 1.0
C C19 8 0.2424 0.3196 0.2243 1.0
N N20 4 0.0000 0.1464 0.2500 1.0
N N21 4 0.0000 0.2500 0.7500 1.0
O O22 8 0.0372 0.4332 0.4119 1.0
O O23 8 0.0840 0.4511 0.1900 1.0
O O24 8 0.1001 0.1276 0.9540 1.0
O O25 8 0.1367 0.3246 0.3338 1.0
]
|
[0.201,0.179,0.361,0.259,0.434,0.335,0.712,0.541,0.16,0.64,0.615,0.612,0.194,0.713,0.214,0.766,0.322,0.976,0.282,0.342,1.0,0.702,0.592,0.479,0.433,0.377,0.302,0.27,0.242,0.207,0.202,0.2,0.196,0.187,0.152,0.145,0.143,0.141,0.14,0.14]
|
COD
|
2312697
|
C60H40Cu3N8O20
|
data_[Cu3H40C60N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3591]
_cell_length_b [11.0086]
_cell_length_c [13.9603]
_cell_angle_alpha [89.5250]
_cell_angle_beta [78.0440]
_cell_angle_gamma [66.9470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3H40C60(N2O5)4]
_chemical_formula_sum '[Cu3 H40 C60 N8 O20]'
_cell_volume [1428.4113]
_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 0.4548 0.7733 0.1699 1.0
Cu Cu1 1 0.0000 0.5000 0.5000 1.0
H H2 2 0.0103 0.7523 0.1884 1.0
H H3 2 0.0189 0.1322 0.6191 1.0
H H4 2 0.0400 0.9181 0.6502 1.0
H H5 2 0.0804 0.1183 0.8205 1.0
H H6 2 0.1114 0.2545 0.1960 1.0
H H7 2 0.1731 0.4338 0.2936 1.0
H H8 2 0.1884 0.7685 0.2116 1.0
H H9 2 0.2268 0.6706 0.7368 1.0
H H10 2 0.2323 0.0562 0.2580 1.0
H H11 2 0.2352 0.6461 0.0214 1.0
H H12 2 0.2533 0.6981 0.2799 1.0
H H13 2 0.2796 0.3860 0.5496 1.0
H H14 2 0.2869 0.0792 0.9237 1.0
H H15 2 0.2882 0.0672 0.6168 1.0
H H16 2 0.3011 0.4920 0.1412 1.0
H H17 2 0.3015 0.9790 0.4656 1.0
H H18 2 0.3777 0.4487 0.7083 1.0
H H19 2 0.4166 0.7738 0.6942 1.0
H H20 2 0.4377 0.8829 0.8345 1.0
H H21 2 0.4832 0.7241 0.5248 1.0
C C22 2 0.0113 0.0789 0.5710 1.0
C C23 2 0.0121 0.8720 0.5172 1.0
C C24 2 0.0178 0.7363 0.5386 1.0
C C25 2 0.0240 0.9506 0.5901 1.0
C C26 2 0.1139 0.3152 0.0076 1.0
C C27 2 0.1343 0.8341 0.8977 1.0
C C28 2 0.1709 0.1802 0.1533 1.0
C C29 2 0.1867 0.1881 0.0535 1.0
C C30 2 0.2211 0.6848 0.8811 1.0
C C31 2 0.2437 0.3989 0.3297 1.0
C C32 2 0.2440 0.0610 0.1904 1.0
C C33 2 0.2601 0.6230 0.7883 1.0
C C34 2 0.2646 0.6082 0.9572 1.0
C C35 2 0.2751 0.0766 0.9915 1.0
C C36 2 0.3066 0.3713 0.4815 1.0
C C37 2 0.3458 0.9606 0.0324 1.0
C C38 2 0.3494 0.4892 0.7717 1.0
C C39 2 0.3515 0.4760 0.9365 1.0
C C40 2 0.3661 0.4086 0.1129 1.0
C C41 2 0.3738 0.0402 0.5695 1.0
C C42 2 0.3821 0.9871 0.4793 1.0
C C43 2 0.3845 0.3302 0.2806 1.0
C C44 2 0.4043 0.3832 0.0121 1.0
C C45 2 0.4254 0.3084 0.1716 1.0
C C46 2 0.4433 0.8355 0.9722 1.0
C C47 2 0.4477 0.3041 0.4375 1.0
C C48 2 0.4783 0.8147 0.8727 1.0
C C49 2 0.4812 0.1121 0.6913 1.0
C C50 2 0.4884 0.2779 0.3362 1.0
C C51 2 0.4933 0.0543 0.5911 1.0
N N52 2 0.2056 0.4168 0.4282 1.0
N N53 2 0.3308 0.9531 0.1303 1.0
N N54 2 0.3958 0.4169 0.8449 1.0
N N55 2 0.4988 0.2641 0.9708 1.0
O O56 2 0.0026 0.3254 0.5315 1.0
O O57 2 0.0096 0.1667 0.7968 1.0
O O58 2 0.0438 0.6893 0.6141 1.0
O O59 2 0.0553 0.4154 0.0635 1.0
O O60 2 0.0806 0.8804 0.9858 1.0
O O61 2 0.1119 0.3108 0.9199 1.0
O O62 2 0.1246 0.8963 0.8246 1.0
O O63 2 0.2664 0.7071 0.2186 1.0
O O64 2 0.4044 0.0966 0.7656 1.0
O O65 2 0.4386 0.8256 0.3064 1.0
]
|
[0.301,0.296,0.472,0.212,0.17,0.31,0.203,0.337,0.438,0.239,0.266,0.318,0.431,0.221,0.611,0.234,0.523,0.449,0.621,0.557,1.0,0.835,0.276,0.268,0.221,0.217,0.209,0.189,0.189,0.18,0.173,0.172,0.169,0.167,0.162,0.142,0.141,0.138,0.137,0.133]
|
COD
|
2103935
|
C9H16N4O4
|
data_[H64C36N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1972]
_cell_length_b [10.2908]
_cell_length_c [11.1812]
_cell_angle_alpha [95.3190]
_cell_angle_beta [92.2350]
_cell_angle_gamma [90.7770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C9(NO)4]
_chemical_formula_sum '[H64 C36 N16 O16]'
_cell_volume [1167.2104]
_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 0.0092 0.3751 0.1217 1.0
H H1 2 0.0317 0.0159 0.2196 1.0
H H2 2 0.0620 0.7510 0.3360 1.0
H H3 2 0.0837 0.8927 0.8208 1.0
H H4 2 0.0910 0.1702 0.8479 1.0
H H5 2 0.0941 0.0793 0.9557 1.0
H H6 2 0.0980 0.8720 0.4239 1.0
H H7 2 0.1000 0.1340 0.5070 1.0
H H8 2 0.1319 0.2796 0.1172 1.0
H H9 2 0.1470 0.5590 0.1049 1.0
H H10 2 0.1680 0.1630 0.3808 1.0
H H11 2 0.1779 0.4474 0.9990 1.0
H H12 2 0.2080 0.7750 0.3896 1.0
H H13 2 0.2092 0.2447 0.5059 1.0
H H14 2 0.2655 0.4254 0.4008 1.0
H H15 2 0.2721 0.8892 0.6999 1.0
H H16 2 0.2721 0.9744 0.5853 1.0
H H17 2 0.2923 0.1635 0.7145 1.0
H H18 2 0.2966 0.5917 0.2700 1.0
H H19 2 0.3030 0.3117 0.2954 1.0
H H20 2 0.3160 0.7190 0.9050 1.0
H H21 2 0.3750 0.6260 0.5320 1.0
H H22 2 0.3780 0.3219 0.8588 1.0
H H23 2 0.3780 0.7050 0.7740 1.0
H H24 2 0.4092 0.0677 0.7521 1.0
H H25 2 0.4120 0.6090 0.8796 1.0
H H26 2 0.4280 0.4977 0.2679 1.0
H H27 2 0.4450 0.0950 0.3660 1.0
H H28 2 0.4770 0.7270 0.1690 1.0
H H29 2 0.4890 0.6970 0.5280 0.5
H H30 2 0.4910 0.1750 0.4750 0.5
H H31 2 0.4930 0.0640 0.4820 0.5
H H32 2 0.4960 0.5720 0.4990 0.5
H H33 2 0.4970 0.6240 0.0637 1.0
C C34 2 0.0239 0.3736 0.3480 1.0
C C35 2 0.0638 0.9750 0.7878 1.0
C C36 2 0.0869 0.7060 0.5061 1.0
C C37 2 0.1020 0.5771 0.6434 1.0
C C38 2 0.1025 0.3712 0.1431 1.0
C C39 2 0.1158 0.7834 0.4043 1.0
C C40 2 0.1226 0.0848 0.8732 1.0
C C41 2 0.1365 0.1998 0.4595 1.0
C C42 2 0.1817 0.4693 0.0831 1.0
C C43 2 0.2482 0.9709 0.6693 1.0
C C44 2 0.2613 0.4013 0.3147 1.0
C C45 2 0.3144 0.0816 0.7479 1.0
C C46 2 0.3315 0.5004 0.2478 1.0
C C47 2 0.3433 0.1129 0.9704 1.0
C C48 2 0.3498 0.0642 0.0825 1.0
C C49 2 0.3905 0.6976 0.8641 1.0
C C50 2 0.4643 0.3024 0.8939 1.0
C C51 2 0.4992 0.2112 0.0940 1.0
N N52 2 0.0313 0.2912 0.4383 1.0
N N53 2 0.1225 0.3952 0.2736 1.0
N N54 2 0.1568 0.4757 0.7038 1.0
N N55 2 0.1692 0.6277 0.5540 1.0
N N56 2 0.2656 0.0817 0.8698 1.0
N N57 2 0.2819 0.9564 0.1188 1.0
N N58 2 0.4409 0.2072 0.9799 1.0
N N59 2 0.4457 0.1266 0.1579 1.0
O O60 2 0.0942 0.4306 0.7837 1.0
O O61 2 0.1087 0.9800 0.6691 1.0
O O62 2 0.1980 0.8991 0.0491 1.0
O O63 2 0.2648 0.4340 0.6733 1.0
O O64 2 0.3095 0.9207 0.2194 1.0
O O65 2 0.3169 0.4672 0.1204 1.0
O O66 2 0.4500 0.1087 0.4414 1.0
O O67 2 0.4528 0.6293 0.5218 1.0
]
|
[0.289,0.295,0.271,0.249,0.243,0.192,0.336,0.219,0.288,0.607,0.363,0.332,0.205,0.304,0.348,0.274,0.209,0.373,0.494,0.595,1.0,0.894,0.889,0.536,0.462,0.335,0.333,0.307,0.291,0.284,0.283,0.282,0.276,0.262,0.258,0.247,0.242,0.234,0.196,0.192]
|
COD
|
2204983
|
C13H11F6NO2Pd
|
data_[H88Pd8C104N8O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.2830]
_cell_length_b [8.8240]
_cell_length_c [15.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11PdC13N(OF3)2]
_chemical_formula_sum '[H88 Pd8 C104 N8 O16 F48]'
_cell_volume [2952.2388]
_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 0.0167 0.2483 0.6686 1.0
H H1 8 0.0236 0.2959 0.5782 1.0
Pd Pd2 8 0.0324 0.4711 0.1738 1.0
H H3 8 0.0386 0.1819 0.4218 1.0
H H4 8 0.0654 0.1974 0.0463 1.0
H H5 8 0.0674 0.0861 0.9662 1.0
H H6 8 0.0824 0.2911 0.8844 1.0
H H7 8 0.1285 0.1776 0.0290 1.0
H H8 8 0.1329 0.1355 0.5497 1.0
H H9 8 0.1671 0.4100 0.0793 1.0
H H10 8 0.1944 0.3407 0.6319 1.0
H H11 8 0.1978 0.2571 0.3646 1.0
C C12 8 0.0468 0.4126 0.4244 1.0
C C13 8 0.0642 0.3101 0.9306 1.0
C C14 8 0.0649 0.2673 0.4542 1.0
C C15 8 0.0830 0.1817 0.9989 1.0
C C16 8 0.0851 0.4641 0.9708 1.0
C C17 8 0.1104 0.2181 0.2702 1.0
C C18 8 0.1190 0.0483 0.2815 1.0
C C19 8 0.1200 0.2398 0.5298 1.0
C C20 8 0.1400 0.4941 0.0468 1.0
C C21 8 0.1565 0.3597 0.5769 1.0
C C22 8 0.1601 0.3080 0.3224 1.0
C C23 8 0.1606 0.4641 0.3194 1.0
C C24 8 0.2199 0.4524 0.8780 1.0
N N25 8 0.0039 0.3207 0.6197 1.0
O O26 8 0.0579 0.2536 0.2123 1.0
O O27 8 0.1181 0.4494 0.7713 1.0
F F28 8 0.0715 0.0190 0.7928 1.0
F F29 8 0.1186 0.0163 0.7065 1.0
F F30 8 0.1656 0.0038 0.3502 1.0
F F31 8 0.2095 0.3238 0.9098 1.0
F F32 8 0.2444 0.0274 0.5476 1.0
F F33 8 0.2458 0.0695 0.1704 1.0
]
|
[0.532,0.781,0.637,0.37,0.464,0.183,0.177,0.43,0.269,0.532,0.875,0.564,0.523,0.9,0.607,0.26,0.672,0.859,0.137,0.411,1.0,0.876,0.401,0.23,0.215,0.201,0.152,0.135,0.101,0.1,0.1,0.096,0.096,0.095,0.093,0.09,0.088,0.084,0.082,0.081]
|
COD
|
2215622
|
C18H14Cl2PdSe2
|
data_[H28Pd2C36Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7008]
_cell_length_b [10.4873]
_cell_length_c [10.9779]
_cell_angle_alpha [64.1072]
_cell_angle_beta [78.4779]
_cell_angle_gamma [74.2744]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14PdC18(SeCl)2]
_chemical_formula_sum '[H28 Pd2 C36 Se4 Cl4]'
_cell_volume [863.5819]
_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 0.0390 0.8030 0.0160 1.0
H H1 2 0.0400 0.1650 0.5420 1.0
H H2 2 0.0720 0.3150 0.6420 1.0
H H3 2 0.0880 0.2540 0.2870 1.0
H H4 2 0.1120 0.5200 0.6810 1.0
H H5 2 0.1520 0.9810 0.0330 1.0
H H6 2 0.2010 0.9360 0.5913 1.0
H H7 2 0.2260 0.5660 0.4620 1.0
H H8 2 0.2680 0.2240 0.7930 1.0
H H9 2 0.2750 0.0420 0.3350 1.0
H H10 2 0.3020 0.9030 0.2110 1.0
Pd Pd11 2 0.3531 0.6369 0.9963 1.0
H H12 2 0.4260 0.0020 0.8430 1.0
H H13 2 0.4430 0.6740 0.3760 1.0
H H14 2 0.4530 0.2400 0.5020 1.0
C C15 2 0.0016 0.7553 0.8671 1.0
C C16 2 0.0194 0.1663 0.0544 1.0
C C17 2 0.0948 0.2010 0.2369 1.0
C C18 2 0.1180 0.1332 0.6026 1.0
C C19 2 0.1351 0.0382 0.0849 1.0
C C20 2 0.1374 0.2206 0.6613 1.0
Se Se21 2 0.1674 0.5779 0.9067 1.0
C C22 2 0.1991 0.5703 0.6438 1.0
C C23 2 0.2088 0.0720 0.2664 1.0
C C24 2 0.2151 0.9960 0.6323 1.0
C C25 2 0.2279 0.9901 0.1913 1.0
C C26 2 0.2549 0.1717 0.7499 1.0
C C27 2 0.2598 0.6175 0.7213 1.0
C C28 2 0.2668 0.5952 0.5118 1.0
C C29 2 0.3315 0.9472 0.7224 1.0
C C30 2 0.3526 0.0344 0.7812 1.0
C C31 2 0.3868 0.6877 0.6676 1.0
C C32 2 0.3955 0.6647 0.4582 1.0
C C33 2 0.4565 0.7114 0.5355 1.0
Se Se34 2 0.4720 0.7555 0.7727 1.0
Cl Cl35 2 0.2193 0.5309 0.2122 1.0
Cl Cl36 2 0.4719 0.2891 0.9250 1.0
]
|
[0.825,0.73,0.72,0.76,0.808,0.687,0.636,0.676,0.637,0.768,0.626,0.676,0.715,0.926,0.629,0.699,0.666,0.572,0.569,0.671,1.0,0.977,0.975,0.963,0.93,0.923,0.913,0.91,0.907,0.893,0.861,0.844,0.841,0.825,0.825,0.792,0.782,0.774,0.737,0.737]
|
COD
|
4324071
|
C12H24BiBr3O3
|
data_[Bi4H96C48Br12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6078]
_cell_length_b [14.4590]
_cell_length_c [16.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH24C12(BrO)3]
_chemical_formula_sum '[Bi4 H96 C48 Br12 O12]'
_cell_volume [1923.6754]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2283 0.0046 0.7485 1.0
H H1 4 0.0351 0.6616 0.6856 1.0
H H2 4 0.0392 0.7311 0.5686 1.0
H H3 4 0.0764 0.1484 0.2438 1.0
H H4 4 0.0777 0.0900 0.0472 1.0
H H5 4 0.0829 0.0386 0.4417 1.0
H H6 4 0.1219 0.5727 0.6594 1.0
H H7 4 0.1375 0.6450 0.5458 1.0
H H8 4 0.1583 0.1896 0.0425 1.0
H H9 4 0.1636 0.6776 0.4021 1.0
H H10 4 0.2112 0.5315 0.9207 1.0
H H11 4 0.2182 0.2172 0.3576 1.0
H H12 4 0.2193 0.0763 0.2457 1.0
H H13 4 0.2629 0.1371 0.4753 1.0
H H14 4 0.2721 0.0382 0.9959 1.0
H H15 4 0.2903 0.6999 0.9601 1.0
H H16 4 0.3008 0.1379 0.9590 1.0
H H17 4 0.3074 0.6470 0.8340 1.0
H H18 4 0.3315 0.6225 0.4400 1.0
H H19 4 0.3542 0.7460 0.7408 1.0
H H20 4 0.3714 0.1642 0.3415 1.0
H H21 4 0.3867 0.0698 0.4471 1.0
H H22 4 0.4632 0.7485 0.4815 1.0
H H23 4 0.4946 0.2077 0.1883 1.0
H H24 4 0.4998 0.6606 0.8782 1.0
C C25 4 0.0292 0.6158 0.6392 1.0
C C26 4 0.0378 0.6632 0.5604 1.0
C C27 4 0.1063 0.1353 0.0081 1.0
C C28 4 0.1569 0.1058 0.2812 1.0
C C29 4 0.1602 0.0302 0.4074 1.0
C C30 4 0.2171 0.0929 0.9634 1.0
C C31 4 0.2638 0.1557 0.3511 1.0
C C32 4 0.2775 0.0983 0.4277 1.0
C C33 4 0.2787 0.6748 0.4026 1.0
C C34 4 0.3605 0.7391 0.9357 1.0
C C35 4 0.3934 0.6926 0.8606 1.0
C C36 4 0.3939 0.7321 0.3014 1.0
Br Br37 4 0.1494 0.1647 0.6655 1.0
Br Br38 4 0.2583 0.5837 0.1079 0.37
Br Br39 4 0.3247 0.5656 0.1218 0.63
Br Br40 4 0.4692 0.5557 0.6626 1.0
O O41 4 0.0768 0.0375 0.3167 1.0
O O42 4 0.1196 0.0661 0.8793 1.0
O O43 4 0.2892 0.6618 0.3168 1.0
]
|
[0.392,0.136,0.127,0.136,0.481,0.205,0.416,0.166,0.334,0.397,0.393,0.241,0.372,0.24,0.509,0.483,0.186,0.441,0.648,0.527,1.0,0.889,0.837,0.8,0.75,0.72,0.699,0.647,0.646,0.629,0.624,0.572,0.556,0.549,0.527,0.522,0.506,0.491,0.485,0.479]
|
COD
|
2235300
|
C20H13ClN2O2S
|
data_[H52C80S4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0686]
_cell_length_b [18.6887]
_cell_length_c [14.9734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C20SN2ClO2]
_chemical_formula_sum '[H52 C80 S4 N8 Cl4 O8]'
_cell_volume [1697.5682]
_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 0.0357 0.1311 0.6737 1.0
H H1 4 0.1283 0.2290 0.1994 1.0
H H2 4 0.1695 0.1221 0.9183 1.0
H H3 4 0.1744 0.7088 0.4594 1.0
H H4 4 0.1843 0.5752 0.7235 1.0
H H5 4 0.1854 0.2368 0.9758 1.0
H H6 4 0.1949 0.5926 0.5125 1.0
H H7 4 0.2308 0.5029 0.9530 1.0
H H8 4 0.2418 0.7306 0.7826 1.0
H H9 4 0.2720 0.5781 0.3124 1.0
H H10 4 0.4099 0.7209 0.1487 1.0
H H11 4 0.4791 0.0499 0.9240 1.0
H H12 4 0.4970 0.5216 0.2108 1.0
C C13 4 0.0235 0.5068 0.3032 1.0
C C14 4 0.0405 0.2149 0.2462 1.0
C C15 4 0.0483 0.5558 0.7373 1.0
C C16 4 0.0834 0.0892 0.7017 1.0
C C17 4 0.1226 0.6653 0.1189 1.0
C C18 4 0.1539 0.6215 0.0393 1.0
C C19 4 0.1698 0.7382 0.2431 1.0
C C20 4 0.2258 0.5361 0.2845 1.0
C C21 4 0.2674 0.7104 0.1659 1.0
C C22 4 0.2879 0.0602 0.6822 1.0
C C23 4 0.3011 0.1394 0.9432 1.0
C C24 4 0.3064 0.6916 0.4839 1.0
C C25 4 0.3113 0.2084 0.9767 1.0
C C26 4 0.3185 0.6220 0.5161 1.0
C C27 4 0.3346 0.6326 0.9784 1.0
C C28 4 0.3601 0.5024 0.2237 1.0
C C29 4 0.4045 0.5756 0.9259 1.0
C C30 4 0.4825 0.6892 0.9572 1.0
C C31 4 0.4860 0.0962 0.9466 1.0
C C32 4 0.4907 0.7355 0.4882 1.0
S S33 4 0.1243 0.1571 0.3276 1.0
N N34 4 0.3721 0.1688 0.6016 1.0
N N35 4 0.4206 0.0977 0.6205 1.0
Cl Cl36 4 0.1453 0.0496 0.1211 1.0
O O37 4 0.0268 0.5708 0.0239 1.0
O O38 4 0.3333 0.5089 0.9192 1.0
]
|
[0.194,0.305,0.265,0.254,0.392,0.348,0.39,0.238,0.218,0.194,0.285,0.359,0.638,0.759,0.296,0.545,0.528,0.717,0.224,0.34,1.0,0.879,0.777,0.657,0.43,0.423,0.416,0.404,0.386,0.364,0.277,0.276,0.228,0.224,0.212,0.212,0.205,0.201,0.196,0.195]
|
COD
|
2229735
|
C16H17BrN2O6
|
data_[H68C64Br4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4242]
_cell_length_b [17.7090]
_cell_length_c [14.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16Br(NO3)2]
_chemical_formula_sum '[H68 C64 Br4 N8 O24]'
_cell_volume [1688.6777]
_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 0.0166 0.1222 0.7171 1.0
H H1 4 0.1122 0.5086 0.0180 0.5
H H2 4 0.1434 0.1715 0.4062 1.0
H H3 4 0.1520 0.1850 0.7911 1.0
H H4 4 0.1863 0.1588 0.6942 1.0
H H5 4 0.1957 0.5389 0.2019 1.0
H H6 4 0.1997 0.5542 0.9670 0.5
H H7 4 0.2029 0.0512 0.9636 1.0
H H8 4 0.2162 0.1748 0.2590 1.0
H H9 4 0.2474 0.6854 0.9977 1.0
H H10 4 0.2537 0.5226 0.3608 1.0
H H11 4 0.2889 0.5578 0.9054 0.5
H H12 4 0.2966 0.1536 0.5203 1.0
H H13 4 0.2987 0.5722 0.6774 1.0
H H14 4 0.3413 0.6933 0.5609 1.0
H H15 4 0.3506 0.7459 0.7863 1.0
H H16 4 0.3696 0.1882 0.4406 1.0
H H17 4 0.3892 0.1068 0.8359 1.0
H H18 4 0.4320 0.5662 0.9204 0.5
C C19 4 0.1485 0.1427 0.7480 1.0
C C20 4 0.2137 0.6045 0.0888 1.0
C C21 4 0.2192 0.1069 0.1447 1.0
C C22 4 0.2231 0.5874 0.1864 1.0
C C23 4 0.2348 0.1253 0.2431 1.0
C C24 4 0.2396 0.0146 0.0154 1.0
C C25 4 0.2472 0.0340 0.1178 1.0
C C26 4 0.2559 0.6752 0.0639 1.0
C C27 4 0.2745 0.6443 0.2601 1.0
C C28 4 0.2758 0.1544 0.4486 1.0
C C29 4 0.2782 0.0694 0.3169 1.0
C C30 4 0.2844 0.5223 0.6937 1.0
C C31 4 0.2883 0.6334 0.3681 1.0
C C32 4 0.3002 0.5051 0.7916 1.0
C C33 4 0.3115 0.7312 0.1392 1.0
C C34 4 0.3176 0.7160 0.2367 1.0
Br Br35 4 0.1593 0.1871 0.0475 1.0
N N36 4 0.2705 0.5629 0.3975 1.0
N N37 4 0.2826 0.5512 0.4968 1.0
O O38 4 0.1621 0.5489 0.0134 1.0
O O39 4 0.2774 0.0887 0.8072 1.0
O O40 4 0.3024 0.0802 0.4173 1.0
O O41 4 0.3131 0.6879 0.4258 1.0
O O42 4 0.3380 0.5611 0.8634 1.0
O O43 4 0.3630 0.6979 0.6223 1.0
]
|
[0.291,0.299,0.293,0.637,0.227,0.392,0.214,0.302,0.33,0.649,0.397,0.351,0.32,0.163,0.42,0.395,0.411,0.561,0.577,0.601,1.0,0.392,0.187,0.168,0.16,0.158,0.146,0.144,0.141,0.139,0.12,0.113,0.107,0.104,0.098,0.097,0.094,0.09,0.088,0.087]
|
COD
|
2204384
|
C14H20CoN2O10
|
data_[Co2H40C28N4O20]
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 [P2_1/c]
_cell_length_a [10.5270]
_cell_length_b [7.0943]
_cell_length_c [13.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20C14(NO5)2]
_chemical_formula_sum '[Co2 H40 C28 N4 O20]'
_cell_volume [888.5726]
_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 0.0000 0.0000 0.5000 1.0
H H1 4 0.0410 0.6850 0.6070 1.0
H H2 4 0.0567 0.6430 0.8790 1.0
H H3 4 0.0640 0.1080 0.7123 1.0
H H4 4 0.1470 0.6960 0.5700 1.0
H H5 4 0.2329 0.2316 0.3462 1.0
H H6 4 0.3073 0.6587 0.8190 1.0
H H7 4 0.3446 0.5531 0.1896 1.0
H H8 4 0.3523 0.1203 0.8702 1.0
H H9 4 0.4203 0.0191 0.2301 1.0
H H10 4 0.4362 0.6980 0.4865 1.0
C C11 4 0.2045 0.0302 0.9270 1.0
C C12 4 0.2931 0.1804 0.9015 1.0
C C13 4 0.3079 0.1110 0.5514 1.0
C C14 4 0.3882 0.0203 0.6543 1.0
C C15 4 0.4035 0.6466 0.8512 1.0
C C16 4 0.4716 0.5395 0.7983 1.0
C C17 4 0.4803 0.7322 0.9499 1.0
N N18 4 0.3790 0.2174 0.5038 1.0
O O19 4 0.0321 0.1517 0.6443 1.0
O O20 4 0.0867 0.5036 0.3500 1.0
O O21 4 0.1001 0.7412 0.0990 1.0
O O22 4 0.1791 0.1043 0.4978 1.0
O O23 4 0.2558 0.5484 0.5197 1.0
]
|
[0.165,0.337,0.32,0.423,0.675,0.343,0.508,0.599,0.758,0.497,0.362,0.558,0.343,0.497,0.922,0.452,0.25,0.699,0.474,0.663,1.0,0.775,0.554,0.41,0.384,0.368,0.329,0.29,0.279,0.277,0.272,0.268,0.247,0.245,0.22,0.21,0.207,0.206,0.199,0.197]
|
COD
|
1562972
|
K2NaO6Os
|
data_[K8Na4Os4O22.08]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4184]
_cell_length_b [8.4184]
_cell_length_c [8.4184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K8Na4Os4O22.08]
_chemical_formula_sum '[K8 Na4 Os4 O22.08]'
_cell_volume [596.6074]
_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
[
K K0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Os Os2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2212 0.92
]
|
[0.874,0.477,0.203,0.693,0.411,0.874,0.522,0.992,0.83,0.992,0.631,0.83,0.907,0.631,0.411,-100,-100,-100,-100,-100,1.0,0.687,0.414,0.381,0.348,0.311,0.228,0.209,0.176,0.14,0.135,0.107,0.095,0.087,0.017,-100,-100,-100,-100,-100]
|
COD
|
2312507
|
C18H24CaCoO20
|
data_[Ca4Co4H96C72O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8750]
_cell_length_b [20.1920]
_cell_length_c [6.5339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCoH24(C9O10)2]
_chemical_formula_sum '[Ca4 Co4 H96 C72 O80]'
_cell_volume [2332.0418]
_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
[
Ca Ca0 4 0.0000 0.1263 0.2500 1.0
Co Co1 4 0.2500 0.2500 0.0000 1.0
H H2 8 0.0001 0.2577 0.0460 1.0
H H3 8 0.0234 0.3875 0.9980 1.0
H H4 8 0.0613 0.2272 0.9840 1.0
H H5 8 0.0656 0.0515 0.9075 1.0
H H6 8 0.0735 0.1209 0.8839 1.0
H H7 8 0.0802 0.4865 0.9595 1.0
H H8 8 0.1295 0.2650 0.7240 1.0
H H9 8 0.1506 0.2028 0.7000 1.0
H H10 8 0.1526 0.2726 0.2460 1.0
H H11 8 0.1800 0.2130 0.3010 1.0
H H12 8 0.1957 0.0423 0.9727 1.0
H H13 8 0.2213 0.3571 0.5069 1.0
C C14 8 0.0747 0.3832 0.4817 1.0
C C15 8 0.1291 0.4967 0.4753 1.0
C C16 8 0.1406 0.4285 0.4838 1.0
C C17 8 0.1451 0.0804 0.4354 1.0
C C18 8 0.1796 0.3857 0.9852 1.0
C C19 8 0.1903 0.4601 0.9902 1.0
C C20 8 0.2138 0.4027 0.5050 1.0
C C21 8 0.2246 0.0545 0.4765 1.0
C C22 8 0.2370 0.0137 0.9845 1.0
O O23 8 0.0122 0.4143 0.4961 1.0
O O24 8 0.0245 0.2209 0.0473 1.0
O O25 8 0.0554 0.0896 0.9477 1.0
O O26 8 0.0796 0.3230 0.4719 1.0
O O27 8 0.0913 0.0408 0.3934 1.0
O O28 8 0.1150 0.3609 0.9819 1.0
O O29 8 0.1338 0.1426 0.4370 1.0
O O30 8 0.1471 0.2311 0.7884 1.0
O O31 8 0.1907 0.2485 0.2501 1.0
O O32 8 0.2385 0.3516 0.9841 1.0
]
|
[0.148,0.298,0.326,0.756,0.613,0.688,0.452,0.27,0.844,0.406,0.456,0.462,0.688,0.215,0.82,0.538,0.66,0.902,0.791,0.595,1.0,0.431,0.375,0.213,0.19,0.184,0.179,0.172,0.162,0.147,0.145,0.137,0.134,0.126,0.122,0.118,0.116,0.113,0.109,0.108]
|
COD
|
2013865
|
C7H8N2O4S
|
data_[H64C56S8N16O32]
loop_
_atom_type_symbol
_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 [18.4551]
_cell_length_b [7.2366]
_cell_length_c [15.8657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7S(NO2)2]
_chemical_formula_sum '[H64 C56 S8 N16 O32]'
_cell_volume [1768.3598]
_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 0.0303 0.4982 0.4365 1.0
H H1 8 0.0383 0.1438 0.9068 1.0
H H2 8 0.0771 0.3516 0.2087 1.0
H H3 8 0.1557 0.4751 0.6042 1.0
H H4 8 0.1768 0.4099 0.8852 1.0
H H5 8 0.2011 0.2919 0.6508 1.0
H H6 8 0.2129 0.3837 0.4177 1.0
H H7 8 0.2488 0.4562 0.0009 1.0
C C8 8 0.0297 0.0895 0.1627 1.0
C C9 8 0.0317 0.3676 0.4318 1.0
C C10 8 0.0318 0.2814 0.1546 1.0
C C11 8 0.0368 0.0137 0.9139 1.0
C C12 8 0.0997 0.2665 0.5144 1.0
C C13 8 0.1012 0.0726 0.5011 1.0
C C14 8 0.2281 0.4850 0.9307 1.0
S S15 8 0.1896 0.0642 0.0899 1.0
N N16 8 0.0958 0.0024 0.7541 1.0
N N17 8 0.1589 0.3546 0.5995 1.0
O O18 8 0.0944 0.1724 0.7574 1.0
O O19 8 0.1502 0.0925 0.3256 1.0
O O20 8 0.1642 0.2544 0.0633 1.0
O O21 8 0.2183 0.0042 0.1905 1.0
]
|
[0.576,0.682,0.65,0.374,0.459,0.479,0.615,0.537,0.304,0.214,0.628,0.419,0.213,0.576,0.536,0.128,0.65,0.664,0.52,0.684,1.0,0.833,0.748,0.643,0.64,0.576,0.543,0.515,0.515,0.486,0.467,0.461,0.449,0.447,0.381,0.368,0.36,0.337,0.318,0.316]
|
COD
|
2019869
|
C23H28N2O6
|
data_[H56C46N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.2986]
_cell_length_b [4.8997]
_cell_length_c [21.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H28C23(NO3)2]
_chemical_formula_sum '[H56 C46 N4 O12]'
_cell_volume [1167.7754]
_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 0.0000 0.0100 0.0090 1.0
H H1 2 0.0340 0.0660 0.7821 1.0
H H2 2 0.0360 0.3330 0.6733 1.0
H H3 2 0.0425 0.1464 0.4647 1.0
H H4 2 0.0720 0.5840 0.1342 1.0
H H5 2 0.1331 0.9033 0.4844 1.0
H H6 2 0.1520 0.1765 0.5230 1.0
H H7 2 0.1594 0.8960 0.3748 1.0
H H8 2 0.1630 0.6580 0.9483 1.0
H H9 2 0.1716 0.7360 0.7300 1.0
H H10 2 0.1970 0.4010 0.4337 1.0
H H11 2 0.2220 0.1780 0.7417 1.0
H H12 2 0.2330 0.3260 0.3172 1.0
H H13 2 0.2520 0.9110 0.0931 1.0
H H14 2 0.2650 0.6490 0.8638 1.0
H H15 2 0.2780 0.1400 0.9974 1.0
H H16 2 0.3170 0.3890 0.7784 1.0
H H17 2 0.3293 0.7768 0.1957 1.0
H H18 2 0.3442 0.9389 0.4664 1.0
H H19 2 0.3630 0.2118 0.5052 1.0
H H20 2 0.3825 0.8995 0.6042 1.0
H H21 2 0.3840 0.2043 0.4359 1.0
H H22 2 0.4360 0.4660 0.0079 1.0
H H23 2 0.4460 0.0620 0.8922 1.0
H H24 2 0.4571 0.8797 0.2330 1.0
H H25 2 0.4590 0.8280 0.8023 1.0
H H26 2 0.4658 0.6589 0.6357 1.0
H H27 2 0.4873 0.9545 0.6636 1.0
C C28 2 0.0030 0.1940 0.8669 1.0
C C29 2 0.0284 0.1861 0.3432 1.0
C C30 2 0.0426 0.3710 0.9167 1.0
C C31 2 0.0628 0.1883 0.8169 1.0
C C32 2 0.1257 0.0984 0.4816 1.0
C C33 2 0.1387 0.5416 0.9168 1.0
C C34 2 0.1575 0.0902 0.3714 1.0
C C35 2 0.1614 0.3547 0.8165 1.0
C C36 2 0.1750 0.5653 0.7110 1.0
C C37 2 0.1977 0.5325 0.8669 1.0
C C38 2 0.2039 0.2072 0.4382 1.0
C C39 2 0.2266 0.3536 0.7622 1.0
C C40 2 0.2567 0.5967 0.6641 1.0
C C41 2 0.2747 0.9894 0.2920 1.0
C C42 2 0.3184 0.0442 0.0928 1.0
C C43 2 0.3332 0.1859 0.0403 1.0
C C44 2 0.3359 0.1338 0.4637 1.0
C C45 2 0.3785 0.9377 0.2087 1.0
C C46 2 0.3933 0.0968 0.1516 1.0
C C47 2 0.4207 0.3795 0.0451 1.0
C C48 2 0.4270 0.8256 0.6436 1.0
C C49 2 0.4819 0.2935 0.1562 1.0
C C50 2 0.4953 0.4362 0.1028 1.0
N N51 2 0.0530 0.4953 0.6790 1.0
N N52 2 0.2303 0.1712 0.3265 1.0
O O53 2 0.0041 0.4310 0.3389 1.0
O O54 2 0.0163 0.8639 0.0332 1.0
O O55 2 0.2434 0.4846 0.6152 1.0
O O56 2 0.2766 0.7449 0.2992 1.0
O O57 2 0.3201 0.1140 0.2465 1.0
O O58 2 0.3446 0.7713 0.6848 1.0
]
|
[0.418,0.41,0.109,0.423,0.78,0.247,0.303,0.644,0.142,0.234,0.31,0.418,0.14,0.281,0.423,0.696,0.272,0.093,0.418,0.433,1.0,0.909,0.697,0.609,0.479,0.418,0.275,0.266,0.26,0.255,0.251,0.234,0.227,0.214,0.214,0.208,0.207,0.203,0.183,0.17]
|
COD
|
2002925
|
BeF4H8N2
|
data_[Be4H32N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5310]
_cell_length_b [5.8740]
_cell_length_c [10.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BeH8(NF2)2]
_chemical_formula_sum '[Be4 H32 N8 F16]'
_cell_volume [460.0215]
_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
[
Be Be0 4 0.2495 0.7500 0.9184 1
H H1 8 0.1146 0.6174 0.3238 1
H H2 8 0.1639 0.1137 0.0497 1
H H3 4 0.0103 0.7500 0.2106 1
H H4 4 0.0686 0.2500 0.6404 1
H H5 4 0.0996 0.2500 0.1711 1
H H6 4 0.1863 0.7500 0.6244 1
N N7 4 0.0390 0.7500 0.3044 1
N N8 4 0.1850 0.2500 0.0990 1
F F9 8 0.1646 0.5348 0.8638 1
F F10 4 0.0531 0.2500 0.3817 1
F F11 4 0.2253 0.7500 0.0639 1
]
|
[-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
|
2013228
|
C68H51N5O2Ru
|
data_[H204Ru4C272N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8060]
_cell_length_b [16.6172]
_cell_length_c [20.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H51RuC68N5O2]
_chemical_formula_sum '[H204 Ru4 C272 N20 O8]'
_cell_volume [5393.7263]
_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 0.0253 0.0151 0.6606 1.0
H H1 8 0.0274 0.1515 0.6580 1.0
H H2 8 0.0512 0.4618 0.9775 1.0
H H3 8 0.0521 0.2931 0.5578 1.0
H H4 8 0.0522 0.4850 0.1274 1.0
H H5 8 0.0627 0.3629 0.4245 1.0
H H6 8 0.0651 0.1454 0.4986 1.0
H H7 8 0.0707 0.3702 0.9682 1.0
H H8 8 0.0894 0.4325 0.9144 1.0
H H9 8 0.1078 0.0212 0.0142 1.0
H H10 8 0.1163 0.2582 0.0300 1.0
H H11 8 0.1567 0.3068 0.2578 1.0
H H12 8 0.1649 0.0314 0.9168 1.0
H H13 8 0.1733 0.2651 0.9322 1.0
H H14 8 0.1787 0.1863 0.8202 1.0
H H15 8 0.1825 0.3896 0.7741 1.0
H H16 8 0.1879 0.4989 0.6739 1.0
H H17 8 0.1884 0.2740 0.6055 1.0
H H18 8 0.1924 0.4216 0.4614 1.0
H H19 8 0.1985 0.0767 0.6033 1.0
H H20 8 0.2055 0.1400 0.4597 1.0
H H21 8 0.2153 0.1335 0.7045 1.0
H H22 8 0.2224 0.1023 0.8330 1.0
H H23 8 0.2298 0.3189 0.1427 1.0
H H24 8 0.2477 0.3817 0.8863 1.0
Ru Ru25 4 0.0000 0.1390 0.2500 1.0
H H26 4 0.0000 0.2233 0.7500 1.0
C C27 8 0.0112 0.2992 0.3121 1.0
C C28 8 0.0134 0.1387 0.3997 1.0
C C29 8 0.0149 0.0432 0.6979 1.0
C C30 8 0.0160 0.1248 0.6958 1.0
C C31 8 0.0377 0.4068 0.5871 1.0
C C32 8 0.0516 0.4189 0.9463 1.0
C C33 8 0.0739 0.1348 0.0990 1.0
C C34 8 0.0763 0.1419 0.4553 1.0
C C35 8 0.0796 0.3348 0.5814 1.0
C C36 8 0.0797 0.4663 0.6224 1.0
C C37 8 0.0955 0.3323 0.3359 1.0
C C38 8 0.1067 0.3643 0.3978 1.0
C C39 8 0.1085 0.1388 0.0340 1.0
C C40 8 0.1218 0.0715 0.9988 1.0
C C41 8 0.1268 0.2110 0.0080 1.0
C C42 8 0.1336 0.1281 0.1527 1.0
C C43 8 0.1414 0.1339 0.3642 1.0
C C44 8 0.1536 0.1390 0.4340 1.0
C C45 8 0.1562 0.0782 0.9399 1.0
C C46 8 0.1611 0.2148 0.9488 1.0
C C47 8 0.1611 0.4567 0.6506 1.0
C C48 8 0.1617 0.3233 0.6099 1.0
C C49 8 0.1629 0.3311 0.2986 1.0
C C50 8 0.1774 0.1491 0.9144 1.0
C C51 8 0.1847 0.3989 0.4200 1.0
C C52 8 0.1942 0.1219 0.2548 1.0
C C53 8 0.2044 0.3846 0.6448 1.0
C C54 8 0.2054 0.1247 0.3233 1.0
C C55 8 0.2157 0.1553 0.8504 1.0
C C56 8 0.2238 0.1202 0.1509 1.0
C C57 8 0.2399 0.3661 0.3215 1.0
C C58 8 0.2402 0.3839 0.7871 1.0
C C59 8 0.2499 0.3996 0.3816 1.0
C C60 4 0.0000 0.1673 0.7500 1.0
C C61 4 0.0000 0.2519 0.2500 1.0
N N62 8 0.0558 0.1359 0.3441 1.0
N N63 8 0.1169 0.1273 0.2176 1.0
N N64 4 0.0000 0.0012 0.7500 1.0
O O65 8 0.0512 0.3122 0.1586 1.0
]
|
[0.348,0.368,0.448,0.268,0.261,0.537,0.327,0.592,0.182,0.354,0.638,0.282,0.24,0.726,0.34,0.186,0.278,0.471,0.486,0.354,1.0,0.403,0.203,0.177,0.157,0.155,0.145,0.138,0.126,0.126,0.119,0.119,0.115,0.102,0.097,0.094,0.085,0.076,0.076,0.076]
|
COD
|
2021631
|
C21H20ClN5
|
data_[H80C84N20Cl4]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [12.9010]
_cell_length_b [20.0550]
_cell_length_c [8.7001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H20C21N5Cl]
_chemical_formula_sum '[H80 C84 N20 Cl4]'
_cell_volume [1884.3724]
_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 0.0302 0.0761 0.8644 1.0
H H1 4 0.0488 0.2407 0.1684 1.0
H H2 4 0.0783 0.4957 0.2180 1.0
H H3 4 0.0984 0.3436 0.8134 1.0
H H4 4 0.1158 0.5636 0.0361 1.0
H H5 4 0.1215 0.0202 0.8744 1.0
H H6 4 0.1433 0.0907 0.1983 1.0
H H7 4 0.1789 0.3153 0.4018 1.0
H H8 4 0.1987 0.1508 0.0241 1.0
H H9 4 0.2276 0.4181 0.0457 1.0
H H10 4 0.2283 0.0293 0.2162 1.0
H H11 4 0.2283 0.2649 0.6969 1.0
H H12 4 0.2907 0.0985 0.3156 1.0
H H13 4 0.3051 0.4142 0.5143 1.0
H H14 4 0.3219 0.2223 0.6696 1.0
H H15 4 0.3660 0.2508 0.8682 1.0
H H16 4 0.4036 0.0144 0.2283 1.0
H H17 4 0.4370 0.4960 0.6370 1.0
H H18 4 0.4684 0.1427 0.8407 1.0
H H19 4 0.4738 0.3440 0.7283 1.0
C C20 4 0.0047 0.1376 0.3464 1.0
C C21 4 0.0212 0.4702 0.6448 1.0
C C22 4 0.0419 0.4310 0.5340 1.0
C C23 4 0.0614 0.2864 0.9704 1.0
C C24 4 0.0808 0.0919 0.6811 1.0
C C25 4 0.0849 0.2770 0.1440 1.0
C C26 4 0.1061 0.0688 0.8646 1.0
C C27 4 0.1144 0.3382 0.9330 1.0
C C28 4 0.1438 0.1435 0.6544 1.0
C C29 4 0.1622 0.3215 0.2820 1.0
C C30 4 0.1910 0.3823 0.0712 1.0
C C31 4 0.2134 0.1016 0.0353 1.0
C C32 4 0.2160 0.3751 0.2485 1.0
C C33 4 0.2195 0.0779 0.2067 1.0
C C34 4 0.2932 0.4212 0.3977 1.0
C C35 4 0.2959 0.2324 0.7539 1.0
C C36 4 0.3297 0.0885 0.0391 1.0
C C37 4 0.3489 0.1253 0.9200 1.0
C C38 4 0.4162 0.0405 0.1488 1.0
C C39 4 0.4549 0.1165 0.9192 1.0
C C40 4 0.4840 0.4374 0.0203 1.0
N N41 4 0.0994 0.1694 0.4852 1.0
N N42 4 0.2533 0.1712 0.7941 1.0
N N43 4 0.3456 0.4712 0.3750 1.0
N N44 4 0.4196 0.4904 0.0290 1.0
N N45 4 0.4468 0.4168 0.8493 1.0
Cl Cl46 4 0.4580 0.2673 0.2940 1.0
]
|
[0.522,0.423,0.289,0.436,0.382,0.561,0.418,0.337,0.729,0.25,0.566,0.315,0.25,0.731,0.731,0.783,0.866,0.472,0.871,0.49,1.0,0.995,0.395,0.303,0.215,0.196,0.184,0.156,0.15,0.145,0.145,0.139,0.119,0.114,0.112,0.106,0.105,0.102,0.102,0.101]
|
COD
|
2232380
|
C26H20N4O6
|
data_[H40C52N8O12]
loop_
_atom_type_symbol
_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 [11.0001]
_cell_length_b [10.8080]
_cell_length_c [9.6903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N2O3]
_chemical_formula_sum '[H40 C52 N8 O12]'
_cell_volume [1102.7254]
_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 0.0304 0.6674 0.8642 1.0
H H1 4 0.0959 0.6782 0.1126 1.0
H H2 4 0.1260 0.0820 0.9840 1.0
H H3 4 0.1796 0.2341 0.2370 1.0
H H4 4 0.2420 0.6028 0.6329 1.0
H H5 4 0.2846 0.1971 0.4741 1.0
H H6 4 0.3511 0.5698 0.2932 1.0
H H7 4 0.3779 0.7299 0.7910 1.0
H H8 4 0.3781 0.0058 0.5435 1.0
H H9 4 0.4279 0.1296 0.8038 1.0
C C10 4 0.0179 0.6003 0.9186 1.0
C C11 4 0.0406 0.5064 0.1499 1.0
C C12 4 0.0575 0.6064 0.0674 1.0
C C13 4 0.0865 0.5165 0.3104 1.0
C C14 4 0.2145 0.1562 0.2638 1.0
C C15 4 0.2519 0.5415 0.7027 1.0
C C16 4 0.2784 0.1348 0.4061 1.0
C C17 4 0.3192 0.5699 0.8435 1.0
C C18 4 0.3331 0.0211 0.4479 1.0
C C19 4 0.4056 0.7498 0.4956 1.0
C C20 4 0.4110 0.5421 0.3763 1.0
C C21 4 0.4544 0.6210 0.4934 1.0
C C22 4 0.4568 0.0775 0.8830 1.0
N N23 4 0.2007 0.0692 0.1624 1.0
N N24 4 0.3728 0.6893 0.8691 1.0
O O25 4 0.0855 0.0897 0.8774 1.0
O O26 4 0.1237 0.6129 0.3717 1.0
O O27 4 0.3977 0.7038 0.1085 1.0
]
|
[0.32,0.186,0.378,0.334,0.182,0.239,0.419,0.358,0.231,0.211,0.501,0.474,0.353,0.53,0.417,0.444,0.296,0.388,0.428,0.272,1.0,0.313,0.25,0.232,0.194,0.186,0.14,0.133,0.111,0.11,0.084,0.081,0.069,0.069,0.068,0.067,0.065,0.065,0.065,0.06]
|
COD
|
2016945
|
C40H40CuN4O17
|
data_[Cu8H320C320N32O136]
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 [Pccn]
_cell_length_a [15.8470]
_cell_length_b [22.2874]
_cell_length_c [22.5446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [CuH40C40N4O17]
_chemical_formula_sum '[Cu8 H320 C320 N32 O136]'
_cell_volume [7962.4918]
_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
[
Cu Cu0 4 0.2500 0.2500 0.2821 1.0
Cu Cu1 4 0.2500 0.7500 0.2869 1.0
H H2 8 0.0003 0.6389 0.7945 1.0
H H3 8 0.0004 0.7369 0.0935 1.0
H H4 8 0.0035 0.1385 0.1581 1.0
H H5 8 0.0036 0.1359 0.7636 1.0
H H6 8 0.0056 0.1404 0.5769 1.0
H H7 8 0.0094 0.5028 0.2250 1.0
H H8 8 0.0106 0.6305 0.2103 1.0
H H9 8 0.0188 0.7041 0.6112 1.0
H H10 8 0.0220 0.2169 0.0906 1.0
H H11 8 0.0272 0.0103 0.7794 1.0
H H12 8 0.0406 0.1255 0.3845 1.0
H H13 8 0.0509 0.5973 0.2485 1.0
H H14 8 0.0606 0.7342 0.7834 1.0
H H15 8 0.0646 0.1978 0.9950 1.0
H H16 8 0.0698 0.2479 0.3110 1.0
H H17 8 0.0728 0.7095 0.2771 1.0
H H18 8 0.0764 0.0780 0.3479 1.0
H H19 8 0.0776 0.2241 0.7625 1.0
H H20 8 0.1015 0.5784 0.1208 1.0
H H21 8 0.1089 0.1043 0.9639 1.0
H H22 8 0.1236 0.6045 0.5287 1.0
H H23 8 0.1243 0.7338 0.9920 1.0
H H24 8 0.1284 0.7314 0.8894 1.0
H H25 8 0.1439 0.0466 0.2285 1.0
H H26 8 0.1508 0.1504 0.2276 1.0
H H27 8 0.1532 0.1486 0.8357 1.0
H H28 8 0.1542 0.1899 0.5776 1.0
H H29 8 0.1563 0.0449 0.8407 1.0
H H30 8 0.1569 0.1877 0.4860 1.0
H H31 8 0.1580 0.1909 0.6798 1.0
H H32 8 0.1601 0.6858 0.0824 1.0
H H33 8 0.1609 0.1884 0.3833 1.0
H H34 8 0.1609 0.5466 0.7169 1.0
H H35 8 0.1617 0.6880 0.1850 1.0
H H36 8 0.1624 0.6503 0.7200 1.0
H H37 8 0.1797 0.5445 0.3571 1.0
H H38 8 0.1809 0.5044 0.1675 1.0
H H39 8 0.1817 0.6480 0.3564 1.0
H H40 8 0.2178 0.0884 0.5136 1.0
H H41 8 0.2390 0.0764 0.6161 1.0
C C42 8 0.0226 0.6338 0.0008 1.0
C C43 8 0.0236 0.1315 0.1190 1.0
C C44 8 0.0341 0.1768 0.0791 1.0
C C45 8 0.0443 0.0739 0.0988 1.0
C C46 8 0.0504 0.5503 0.8811 1.0
C C47 8 0.0539 0.5855 0.6231 1.0
C C48 8 0.0621 0.1653 0.0222 1.0
C C49 8 0.0640 0.5251 0.5951 1.0
C C50 8 0.0667 0.5763 0.9931 1.0
C C51 8 0.0762 0.0602 0.0432 1.0
C C52 8 0.0791 0.5434 0.9433 1.0
C C53 8 0.0863 0.1099 0.0026 1.0
C C54 8 0.0901 0.5032 0.5415 1.0
C C55 8 0.1134 0.5390 0.0400 1.0
C C56 8 0.1239 0.5341 0.4897 1.0
C C57 8 0.1246 0.5456 0.0994 1.0
C C58 8 0.1442 0.0079 0.5075 1.0
C C59 8 0.1713 0.5017 0.1259 1.0
C C60 8 0.1763 0.7401 0.9720 1.0
C C61 8 0.1789 0.7396 0.9106 1.0
C C62 8 0.1860 0.0667 0.2510 1.0
C C63 8 0.1904 0.1285 0.2507 1.0
C C64 8 0.1940 0.2146 0.5975 1.0
C C65 8 0.1943 0.5665 0.7458 1.0
C C66 8 0.1951 0.0555 0.5351 1.0
C C67 8 0.1952 0.1275 0.8140 1.0
C C68 8 0.1955 0.2133 0.4661 1.0
C C69 8 0.1956 0.6285 0.7477 1.0
C C70 8 0.1963 0.0656 0.8168 1.0
C C71 8 0.1963 0.2157 0.6586 1.0
C C72 8 0.1972 0.7124 0.1024 1.0
C C73 8 0.1978 0.2142 0.4046 1.0
C C74 8 0.1986 0.7138 0.1638 1.0
C C75 8 0.2065 0.0478 0.5948 1.0
C C76 8 0.2120 0.5651 0.3281 1.0
C C77 8 0.2135 0.6270 0.3273 1.0
C C78 8 0.2418 0.5330 0.7862 1.0
C C79 8 0.2439 0.0336 0.2847 1.0
C C80 4 0.2500 0.2500 0.0647 1.0
C C81 4 0.2500 0.2500 0.4990 1.0
C C82 4 0.2500 0.7500 0.0044 1.0
C C83 4 0.2500 0.7500 0.0701 1.0
N N84 8 0.2424 0.6591 0.7876 1.0
N N85 8 0.2491 0.1592 0.2819 1.0
N N86 4 0.2500 0.2500 0.1898 1.0
N N87 4 0.2500 0.2500 0.3739 1.0
N N88 4 0.2500 0.7500 0.1945 1.0
N N89 4 0.2500 0.7500 0.3798 1.0
O O90 8 0.0068 0.1613 0.7356 1.0
O O91 8 0.0101 0.1604 0.5450 1.0
O O92 8 0.0122 0.2346 0.8830 1.0
O O93 8 0.0128 0.5992 0.8684 1.0
O O94 8 0.0132 0.5871 0.6707 1.0
O O95 8 0.0196 0.6561 0.0512 1.0
O O96 8 0.0359 0.0218 0.1306 1.0
O O97 8 0.0478 0.6337 0.2373 1.0
O O98 8 0.0480 0.5092 0.2505 1.0
O O99 8 0.0630 0.5104 0.8437 1.0
O O100 8 0.0678 0.1152 0.3537 1.0
O O101 8 0.0864 0.6294 0.5971 1.0
O O102 8 0.1004 0.7405 0.2873 1.0
O O103 8 0.1017 0.2472 0.2807 1.0
O O104 8 0.1244 0.0083 0.4500 1.0
O O105 8 0.1374 0.5070 0.4442 1.0
O O106 8 0.1419 0.5927 0.4951 1.0
]
|
[0.216,0.357,0.264,0.286,0.177,0.265,0.449,0.294,0.36,0.27,0.152,0.519,0.175,0.458,0.77,0.418,0.266,0.336,0.453,0.853,1.0,0.989,0.825,0.795,0.779,0.766,0.621,0.598,0.58,0.542,0.53,0.398,0.378,0.373,0.359,0.339,0.339,0.314,0.308,0.294]
|
COD
|
2017389
|
C16H27NO2
|
data_[H108C64N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.6781]
_cell_length_b [12.8084]
_cell_length_c [14.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H27C16NO2]
_chemical_formula_sum '[H108 C64 N4 O8]'
_cell_volume [1614.4134]
_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 0.0147 0.3699 0.0296 1.0
H H1 4 0.0300 0.2420 0.4695 1.0
H H2 4 0.0358 0.6053 0.2281 1.0
H H3 4 0.0363 0.7298 0.8360 1.0
H H4 4 0.0368 0.4469 0.8610 1.0
H H5 4 0.0557 0.7193 0.1846 1.0
H H6 4 0.0596 0.3915 0.7083 1.0
H H7 4 0.0605 0.5262 0.3604 1.0
H H8 4 0.0951 0.4038 0.3683 1.0
H H9 4 0.1013 0.9690 0.3577 1.0
H H10 4 0.1059 0.0470 0.9608 1.0
H H11 4 0.1069 0.7149 0.4276 1.0
H H12 4 0.1122 0.1773 0.2887 1.0
H H13 4 0.1122 0.5524 0.9893 1.0
H H14 4 0.1164 0.4777 0.4563 1.0
H H15 4 0.1523 0.1040 0.0546 1.0
H H16 4 0.1604 0.6248 0.7292 1.0
H H17 4 0.1681 0.8083 0.3643 1.0
H H18 4 0.1701 0.8708 0.1932 1.0
H H19 4 0.1727 0.5258 0.0907 1.0
H H20 4 0.1823 0.0931 0.6353 1.0
H H21 4 0.1877 0.6800 0.5767 1.0
H H22 4 0.1950 0.6407 0.0496 1.0
H H23 4 0.1960 0.8370 0.0063 1.0
H H24 4 0.2203 0.9910 0.1924 1.0
H H25 4 0.2273 0.2348 0.9467 1.0
H H26 4 0.2412 0.0457 0.3803 1.0
C C27 4 0.0051 0.8814 0.6568 1.0
C C28 4 0.0098 0.3481 0.7522 1.0
C C29 4 0.0107 0.1575 0.3126 1.0
C C30 4 0.0285 0.1119 0.4087 1.0
C C31 4 0.0474 0.7527 0.7742 1.0
C C32 4 0.0548 0.4651 0.4008 1.0
C C33 4 0.0805 0.8200 0.5917 1.0
C C34 4 0.0932 0.8592 0.4926 1.0
C C35 4 0.1122 0.9457 0.0721 1.0
C C36 4 0.1206 0.6908 0.7109 1.0
C C37 4 0.1267 0.5799 0.0517 1.0
C C38 4 0.1371 0.7239 0.6199 1.0
C C39 4 0.1411 0.0195 0.4034 1.0
C C40 4 0.1669 0.7798 0.4269 1.0
C C41 4 0.1692 0.0404 0.0172 1.0
C C42 4 0.2141 0.9269 0.1557 1.0
N N43 4 0.1682 0.9638 0.4904 1.0
O O44 4 0.0968 0.1886 0.4682 1.0
O O45 4 0.1081 0.8535 0.0148 1.0
]
|
[0.233,0.135,0.193,0.137,0.24,0.483,0.227,0.284,0.416,0.462,0.203,0.267,0.205,0.241,0.292,0.237,0.417,0.44,0.387,0.39,1.0,0.972,0.707,0.663,0.655,0.517,0.492,0.491,0.401,0.312,0.27,0.25,0.247,0.236,0.233,0.209,0.207,0.192,0.175,0.164]
|
COD
|
2210843
|
C12H12Br4O2
|
data_[H48C48Br16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5460]
_cell_length_b [12.5220]
_cell_length_c [7.4050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C6Br2O]
_chemical_formula_sum '[H48 C48 Br16 O8]'
_cell_volume [1495.3182]
_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 0.0696 0.4086 0.2629 1.0
H H1 8 0.0725 0.1101 0.7802 1.0
H H2 8 0.1431 0.2431 0.3915 1.0
H H3 8 0.1690 0.3870 0.1654 1.0
H H4 8 0.1836 0.3174 0.0060 1.0
H H5 8 0.2248 0.2847 0.2281 1.0
C C6 8 0.0427 0.1449 0.2669 1.0
C C7 8 0.0435 0.0464 0.7680 1.0
C C8 8 0.0468 0.3467 0.3054 1.0
C C9 8 0.0824 0.0510 0.2830 1.0
C C10 8 0.0898 0.2484 0.2789 1.0
C C11 8 0.1765 0.3157 0.1280 1.0
Br Br12 8 0.0708 0.3622 0.5883 1.0
Br Br13 8 0.1972 0.0437 0.3341 1.0
O O14 8 0.1061 0.2535 0.1056 1.0
]
|
[0.287,0.785,0.3,0.583,0.562,0.711,0.686,0.945,0.555,0.652,0.745,0.587,0.409,0.199,0.835,0.279,0.451,0.488,0.298,0.407,1.0,0.498,0.483,0.401,0.353,0.334,0.316,0.306,0.3,0.297,0.273,0.267,0.225,0.222,0.22,0.214,0.205,0.2,0.192,0.186]
|
COD
|
2211821
|
C21H24N2O4
|
data_[H96C84N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0942]
_cell_length_b [15.7871]
_cell_length_c [7.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C21(NO2)2]
_chemical_formula_sum '[H96 C84 N8 O16]'
_cell_volume [1964.8684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0061 0.5375 0.3542 1.0
H H1 4 0.0280 0.6139 0.8475 1.0
H H2 4 0.0588 0.1648 0.3010 1.0
H H3 4 0.0601 0.5462 0.2011 1.0
H H4 4 0.1025 0.1504 0.9076 1.0
H H5 4 0.1041 0.5408 0.3920 1.0
H H6 4 0.1384 0.1587 0.7304 1.0
H H7 4 0.1466 0.2345 0.8615 1.0
H H8 4 0.1508 0.6753 0.9713 1.0
H H9 4 0.1655 0.6797 0.4653 1.0
H H10 4 0.2092 0.0177 0.6548 1.0
H H11 4 0.2338 0.5237 0.6160 1.0
H H12 4 0.2738 0.1845 0.0874 1.0
H H13 4 0.2955 0.5818 0.2964 1.0
H H14 4 0.3003 0.1731 0.5638 1.0
H H15 4 0.3544 0.6663 0.8408 1.0
H H16 4 0.3742 0.0876 0.0284 1.0
H H17 4 0.4004 0.0611 0.5386 1.0
H H18 4 0.4227 0.7064 0.1130 1.0
H H19 4 0.4234 0.6472 0.5781 1.0
H H20 4 0.4304 0.0803 0.3589 1.0
H H21 4 0.4557 0.5809 0.4522 1.0
H H22 4 0.4900 0.5793 0.6494 1.0
H H23 4 0.4942 0.0850 0.5281 1.0
C C24 4 0.0295 0.2225 0.7345 1.0
C C25 4 0.0345 0.6724 0.8445 1.0
C C26 4 0.0524 0.6562 0.3332 1.0
C C27 4 0.0560 0.5617 0.3188 1.0
C C28 4 0.1075 0.7089 0.9184 1.0
C C29 4 0.1115 0.1885 0.8157 1.0
C C30 4 0.1164 0.7050 0.4139 1.0
C C31 4 0.1717 0.0516 0.3208 1.0
C C32 4 0.2282 0.5119 0.9116 1.0
C C33 4 0.2385 0.5190 0.0909 1.0
C C34 4 0.2734 0.5680 0.8190 1.0
C C35 4 0.2903 0.5782 0.1764 1.0
C C36 4 0.3247 0.2029 0.0560 1.0
C C37 4 0.3257 0.6286 0.9040 1.0
C C38 4 0.3353 0.6331 0.0828 1.0
C C39 4 0.3406 0.2128 0.5429 1.0
C C40 4 0.3845 0.1454 0.0225 1.0
C C41 4 0.4167 0.1867 0.4985 1.0
C C42 4 0.4373 0.0951 0.4793 1.0
C C43 4 0.4601 0.1744 0.9798 1.0
C C44 4 0.4711 0.6152 0.5529 1.0
N N45 4 0.0185 0.1937 0.2386 1.0
N N46 4 0.4758 0.2427 0.4682 1.0
O O47 4 0.1295 0.0988 0.4123 1.0
O O48 4 0.1651 0.0571 0.1595 1.0
O O49 4 0.2672 0.5644 0.6438 1.0
O O50 4 0.3864 0.6896 0.1718 1.0
]
|
[0.188,0.285,0.166,0.391,0.298,0.27,0.558,0.277,0.695,0.198,0.305,0.476,0.534,0.318,0.285,0.298,0.511,0.38,0.672,0.538,1.0,0.887,0.851,0.793,0.627,0.531,0.512,0.424,0.415,0.384,0.345,0.32,0.309,0.303,0.272,0.254,0.243,0.241,0.212,0.211]
|
COD
|
2204241
|
C22H42Si4V
|
data_[V4Si16H168C88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4510]
_cell_length_b [18.4470]
_cell_length_c [12.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VSi4(H21C11)2]
_chemical_formula_sum '[V4 Si16 H168 C88]'
_cell_volume [2869.6740]
_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
[
V V0 4 0.0000 0.3893 0.2500 1.0
Si Si1 8 0.0203 0.2489 0.4625 1.0
Si Si2 8 0.2358 0.0250 0.7281 1.0
H H3 8 0.0010 0.2860 0.8627 1.0
H H4 8 0.0346 0.2026 0.6393 1.0
H H5 8 0.0384 0.4155 0.0347 1.0
H H6 8 0.0633 0.0271 0.1643 1.0
H H7 8 0.0677 0.4897 0.8877 1.0
H H8 8 0.0778 0.0455 0.5991 1.0
H H9 8 0.0788 0.1280 0.4387 1.0
H H10 8 0.0903 0.1754 0.3354 1.0
H H11 8 0.1235 0.2649 0.6365 1.0
H H12 8 0.1291 0.0624 0.8583 1.0
H H13 8 0.1359 0.0278 0.0714 1.0
H H14 8 0.1385 0.4531 0.6559 1.0
H H15 8 0.1412 0.2278 0.1638 1.0
H H16 8 0.1480 0.1851 0.0552 1.0
H H17 8 0.1708 0.2705 0.0626 1.0
H H18 8 0.1710 0.1322 0.8022 1.0
H H19 8 0.1776 0.4106 0.7658 1.0
H H20 8 0.1794 0.1825 0.4418 1.0
H H21 8 0.1983 0.3143 0.3344 1.0
H H22 8 0.2450 0.0859 0.3229 1.0
H H23 8 0.2481 0.4102 0.1069 1.0
C C24 8 0.0214 0.4065 0.4295 1.0
C C25 8 0.0476 0.2508 0.6116 1.0
C C26 8 0.0646 0.3362 0.4119 1.0
C C27 8 0.0806 0.4596 0.3861 1.0
C C28 8 0.1019 0.1749 0.4138 1.0
C C29 8 0.1139 0.0011 0.6291 1.0
C C30 8 0.1275 0.2309 0.0855 1.0
C C31 8 0.1528 0.3506 0.3565 1.0
C C32 8 0.1643 0.4254 0.3387 1.0
C C33 8 0.1917 0.0845 0.8329 1.0
C C34 8 0.2015 0.4408 0.7105 1.0
]
|
[0.407,0.546,0.266,0.266,0.323,0.218,0.132,0.576,0.541,0.817,0.926,0.676,0.649,0.414,0.458,0.664,0.585,0.952,0.714,0.783,1.0,0.819,0.745,0.704,0.531,0.439,0.346,0.261,0.248,0.23,0.221,0.208,0.206,0.191,0.19,0.19,0.185,0.183,0.183,0.182]
|
COD
|
2232388
|
C25H34N2O5
|
data_[H136C100N8O20]
loop_
_atom_type_symbol
_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 [7.7666]
_cell_length_b [9.6059]
_cell_length_c [31.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H34C25N2O5]
_chemical_formula_sum '[H136 C100 N8 O20]'
_cell_volume [2326.2642]
_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 0.4018 0.7299 1.0
H H1 4 0.0080 0.0840 0.5293 1.0
H H2 4 0.0121 0.8335 0.3979 1.0
H H3 4 0.0203 0.7165 0.1573 1.0
H H4 4 0.0270 0.2985 0.5985 1.0
H H5 4 0.0328 0.6349 0.0631 1.0
H H6 4 0.0497 0.3432 0.2496 1.0
H H7 4 0.0567 0.0437 0.8876 1.0
H H8 4 0.0668 0.6387 0.8295 1.0
H H9 4 0.0794 0.3082 0.7664 1.0
H H10 4 0.0859 0.4409 0.9644 1.0
H H11 4 0.1012 0.0306 0.4174 1.0
H H12 4 0.1143 0.2748 0.0173 1.0
H H13 4 0.1175 0.6885 0.6452 1.0
H H14 4 0.1214 0.0194 0.6099 1.0
H H15 4 0.1382 0.0393 0.7192 1.0
H H16 4 0.1392 0.1600 0.9436 1.0
H H17 4 0.1412 0.5985 0.5112 1.0
H H18 4 0.1452 0.5467 0.8662 1.0
H H19 4 0.1455 0.1477 0.1560 1.0
H H20 4 0.1549 0.1284 0.4554 1.0
H H21 4 0.1582 0.4309 0.3100 1.0
H H22 4 0.1778 0.2712 0.5662 1.0
H H23 4 0.1792 0.8669 0.2965 1.0
H H24 4 0.1949 0.8836 0.7136 1.0
H H25 4 0.1992 0.0566 0.3411 1.0
H H26 4 0.2019 0.3924 0.4640 1.0
H H27 4 0.2085 0.5878 0.3163 1.0
H H28 4 0.2086 0.8042 0.5738 1.0
H H29 4 0.2114 0.3572 0.6081 1.0
H H30 4 0.2252 0.6777 0.0057 1.0
H H31 4 0.2271 0.0793 0.6484 1.0
H H32 4 0.2482 0.5783 0.6280 1.0
H H33 4 0.2490 0.3020 0.7040 1.0
C C34 4 0.0070 0.9659 0.4748 1.0
C C35 4 0.0251 0.6425 0.1764 1.0
C C36 4 0.0260 0.5848 0.5923 1.0
C C37 4 0.0317 0.0427 0.1067 1.0
C C38 4 0.0370 0.3223 0.0373 1.0
C C39 4 0.0437 0.4021 0.7592 1.0
C C40 4 0.0438 0.4203 0.2316 1.0
C C41 4 0.0441 0.2684 0.0823 1.0
C C42 4 0.0626 0.0747 0.4433 1.0
C C43 4 0.0705 0.5184 0.9839 1.0
C C44 4 0.0846 0.4688 0.5625 1.0
C C45 4 0.0932 0.9343 0.2962 1.0
C C46 4 0.0987 0.9473 0.7110 1.0
C C47 4 0.1040 0.5453 0.8369 1.0
C C48 4 0.1044 0.0462 0.3231 1.0
C C49 4 0.1292 0.3370 0.5859 1.0
C C50 4 0.1384 0.4991 0.5183 1.0
C C51 4 0.1643 0.6312 0.2044 1.0
C C52 4 0.1693 0.6514 0.6193 1.0
C C53 4 0.1740 0.5203 0.2330 1.0
C C54 4 0.1749 0.9953 0.6370 1.0
C C55 4 0.1839 0.1096 0.1285 1.0
C C56 4 0.2253 0.2320 0.0982 1.0
C C57 4 0.2438 0.5892 0.9914 1.0
C C58 4 0.2483 0.5027 0.8076 1.0
N N59 4 0.0411 0.9506 0.6664 1.0
N N60 4 0.1901 0.4959 0.7628 1.0
O O61 4 0.0181 0.4250 0.3906 1.0
O O62 4 0.0321 0.9453 0.9732 1.0
O O63 4 0.0476 0.6354 0.4185 1.0
O O64 4 0.0600 0.1927 0.9294 1.0
O O65 4 0.1314 0.8538 0.4798 1.0
]
|
[0.205,0.227,0.254,0.216,0.206,0.273,0.335,0.228,0.316,0.162,0.262,0.241,0.462,0.28,0.188,0.189,0.163,0.318,0.409,0.284,1.0,0.644,0.432,0.325,0.16,0.147,0.143,0.13,0.126,0.126,0.108,0.102,0.102,0.097,0.086,0.071,0.07,0.067,0.067,0.065]
|
COD
|
2205657
|
C16H16N2S
|
data_[H64C64S4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1729]
_cell_length_b [13.5386]
_cell_length_c [14.3530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16SN2]
_chemical_formula_sum '[H64 C64 S4 N8]'
_cell_volume [1352.9187]
_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 0.0374 0.5744 0.3954 1.0
H H1 4 0.0605 0.1306 0.8506 0.234
H H2 4 0.0819 0.1539 0.8339 0.766
H H3 4 0.1197 0.2224 0.1077 1.0
H H4 4 0.1261 0.6024 0.1772 1.0
H H5 4 0.1279 0.1278 0.9463 0.766
H H6 4 0.1348 0.5854 0.0680 1.0
H H7 4 0.1522 0.1989 0.4019 0.234
H H8 4 0.1718 0.1451 0.9604 0.234
H H9 4 0.1836 0.1977 0.4110 0.766
H H10 4 0.1908 0.0156 0.3493 1.0
H H11 4 0.1967 0.2330 0.3024 0.234
H H12 4 0.2785 0.1278 0.6122 1.0
H H13 4 0.2834 0.7088 0.5971 0.234
H H14 4 0.3047 0.5455 0.1534 1.0
H H15 4 0.3239 0.7189 0.5736 0.766
H H16 4 0.3410 0.2268 0.2839 0.766
H H17 4 0.3513 0.6339 0.8539 1.0
H H18 4 0.3535 0.7114 0.6877 0.766
H H19 4 0.3591 0.2497 0.4848 0.766
H H20 4 0.4246 0.7247 0.7014 0.234
H H21 4 0.4655 0.1565 0.3653 0.766
H H22 4 0.4689 0.1544 0.4020 0.234
H H23 4 0.4727 0.2353 0.4837 0.234
C C24 4 0.0555 0.2183 0.6166 1.0
C C25 4 0.0616 0.0399 0.6315 1.0
C C26 4 0.1270 0.5439 0.8582 1.0
C C27 4 0.1335 0.7225 0.8729 1.0
C C28 4 0.1500 0.1286 0.6191 1.0
C C29 4 0.1599 0.5899 0.3849 1.0
C C30 4 0.1659 0.5568 0.1326 1.0
C C31 4 0.1853 0.1494 0.8935 1.0
C C32 4 0.2227 0.6333 0.8607 1.0
C C33 4 0.2299 0.2445 0.3726 0.234
C C34 4 0.2313 0.6822 0.3731 1.0
C C35 4 0.2833 0.2494 0.4174 0.766
C C36 4 0.3343 0.0772 0.8806 1.0
C C37 4 0.4154 0.2245 0.3516 0.766
C C38 4 0.4184 0.7042 0.6346 1.0
C C39 4 0.4416 0.2245 0.4134 0.234
C C40 4 0.4525 0.5808 0.3632 1.0
C C41 4 0.4914 0.6005 0.6324 1.0
S S42 4 0.3591 0.0052 0.1493 1.0
N N43 4 0.3038 0.5250 0.3783 1.0
N N44 4 0.4170 0.6762 0.3594 1.0
]
|
[0.292,0.583,0.159,0.223,0.568,0.235,0.527,0.488,0.174,0.408,0.895,0.897,0.187,0.567,0.55,0.227,0.494,0.645,0.101,0.565,1.0,0.864,0.602,0.514,0.5,0.348,0.269,0.263,0.197,0.196,0.19,0.188,0.187,0.174,0.173,0.164,0.159,0.156,0.155,0.151]
|
COD
|
2220490
|
C14H8Cl4N2OS
|
data_[H32C56S4N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7737]
_cell_length_b [10.3744]
_cell_length_c [10.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C14SN2Cl4O]
_chemical_formula_sum '[H32 C56 S4 N8 Cl16 O4]'
_cell_volume [1625.8706]
_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 0.0062 0.1334 0.9205 1.0
H H1 4 0.1105 0.0823 0.6978 1.0
H H2 4 0.1771 0.2494 0.5941 1.0
H H3 4 0.2014 0.5610 0.3288 1.0
H H4 4 0.2168 0.0394 0.2758 1.0
H H5 4 0.2461 0.7054 0.0825 1.0
H H6 4 0.3752 0.6730 0.6670 1.0
H H7 4 0.4844 0.0570 0.6150 1.0
C C8 4 0.0577 0.6317 0.6055 1.0
C C9 4 0.0982 0.5328 0.6814 1.0
C C10 4 0.1149 0.7277 0.5697 1.0
C C11 4 0.1749 0.0925 0.7093 1.0
C C12 4 0.1913 0.5290 0.7236 1.0
C C13 4 0.2085 0.7280 0.6087 1.0
C C14 4 0.2141 0.1924 0.6481 1.0
C C15 4 0.2286 0.0069 0.7871 1.0
C C16 4 0.2463 0.6285 0.6870 1.0
C C17 4 0.3085 0.2076 0.6674 1.0
C C18 4 0.3231 0.0230 0.8025 1.0
C C19 4 0.3644 0.1239 0.7445 1.0
C C20 4 0.3923 0.5835 0.8241 1.0
C C21 4 0.4667 0.1440 0.7685 1.0
S S22 4 0.3533 0.5193 0.9507 1.0
N N23 4 0.3423 0.6315 0.7205 1.0
N N24 4 0.4866 0.5909 0.8228 1.0
Cl Cl25 4 0.0297 0.0912 0.2271 1.0
Cl Cl26 4 0.0681 0.6461 0.9754 1.0
Cl Cl27 4 0.3588 0.1674 0.0923 1.0
Cl Cl28 4 0.3916 0.5846 0.3970 1.0
O O29 4 0.4975 0.7017 0.6384 1.0
]
|
[0.308,0.696,0.261,0.286,0.336,0.582,0.488,0.408,0.233,0.354,0.233,0.537,0.286,0.311,0.644,0.35,0.423,0.517,0.205,0.706,1.0,0.723,0.72,0.45,0.384,0.324,0.313,0.301,0.289,0.264,0.245,0.243,0.23,0.222,0.198,0.192,0.191,0.189,0.172,0.168]
|
COD
|
2234542
|
C10H6N6PtS2
|
data_[H24Pt4C40S8N24]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0871]
_cell_length_b [9.8779]
_cell_length_c [12.9418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6PtC10(SN3)2]
_chemical_formula_sum '[H24 Pt4 C40 S8 N24]'
_cell_volume [1276.9145]
_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 0.0275 0.6161 0.8317 1.0
H H1 4 0.1169 0.2027 0.2152 1.0
H H2 4 0.1321 0.1050 0.4711 1.0
H H3 4 0.2518 0.6511 0.9615 1.0
H H4 4 0.3621 0.0909 0.5835 1.0
H H5 4 0.4896 0.2078 0.1352 1.0
Pt Pt6 4 0.4211 0.5962 0.5830 1.0
C C7 4 0.0252 0.1885 0.1651 1.0
C C8 4 0.0587 0.7034 0.8627 1.0
C C9 4 0.1430 0.5486 0.4419 1.0
C C10 4 0.1845 0.1852 0.4906 1.0
C C11 4 0.1911 0.7250 0.9376 1.0
C C12 4 0.2005 0.0887 0.9827 1.0
C C13 4 0.3040 0.5294 0.2578 1.0
C C14 4 0.3204 0.1763 0.5579 1.0
C C15 4 0.3959 0.2047 0.0879 1.0
C C16 4 0.4312 0.1268 0.3555 1.0
S S17 4 0.1681 0.6087 0.1739 1.0
S S18 4 0.3406 0.5068 0.8146 1.0
N N19 4 0.0143 0.5623 0.3743 1.0
N N20 4 0.1254 0.1962 0.9524 1.0
N N21 4 0.2342 0.6504 0.4767 1.0
N N22 4 0.3353 0.0882 0.0497 1.0
N N23 4 0.4015 0.0252 0.8162 1.0
N N24 4 0.4947 0.7136 0.1120 1.0
]
|
[0.262,0.253,0.371,0.317,0.13,0.536,0.531,0.44,0.313,0.154,0.326,0.567,0.622,0.402,0.273,0.22,0.434,0.385,0.641,0.397,1.0,0.274,0.233,0.228,0.211,0.211,0.202,0.198,0.195,0.193,0.184,0.162,0.161,0.161,0.158,0.158,0.155,0.152,0.15,0.147]
|
COD
|
2014570
|
C12H24N2O4
|
data_[H48C24N4O8]
loop_
_atom_type_symbol
_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 [5.0475]
_cell_length_b [10.0957]
_cell_length_c [13.7350]
_cell_angle_alpha [88.6740]
_cell_angle_beta [83.4140]
_cell_angle_gamma [85.9220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C6NO2]
_chemical_formula_sum '[H48 C24 N4 O8]'
_cell_volume [693.4503]
_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 0.0239 0.7605 0.9623 1.0
H H1 2 0.0405 0.9061 0.2060 1.0
H H2 2 0.0766 0.1913 0.5148 1.0
H H3 2 0.0826 0.3440 0.5320 1.0
H H4 2 0.0887 0.3077 0.3634 1.0
H H5 2 0.0943 0.9740 0.1027 1.0
H H6 2 0.1001 0.4436 0.1300 1.0
H H7 2 0.1160 0.0376 0.3482 1.0
H H8 2 0.1201 0.6526 0.2769 1.0
H H9 2 0.1327 0.4277 0.7277 1.0
H H10 2 0.1580 0.3584 0.8897 1.0
H H11 2 0.1584 0.2721 0.7330 1.0
H H12 2 0.2194 0.5189 0.0357 1.0
H H13 2 0.2708 0.0250 0.4410 1.0
H H14 2 0.2818 0.1848 0.2100 1.0
H H15 2 0.3028 0.1052 0.9226 1.0
H H16 2 0.3217 0.4857 0.4070 1.0
H H17 2 0.3240 0.7652 0.1149 1.0
H H18 2 0.3434 0.2506 0.5351 1.0
H H19 2 0.3562 0.5221 0.1324 1.0
H H20 2 0.4076 0.8370 0.6373 1.0
H H21 2 0.4154 0.6073 0.5951 1.0
H H22 2 0.4574 0.4262 0.3076 1.0
H H23 2 0.4808 0.0594 0.7337 1.0
C C24 2 0.0096 0.9009 0.1379 1.0
C C25 2 0.0126 0.6456 0.1374 1.0
C C26 2 0.0449 0.3500 0.7513 1.0
C C27 2 0.1412 0.7716 0.0968 1.0
C C28 2 0.1825 0.2667 0.5043 1.0
C C29 2 0.1884 0.5209 0.1059 1.0
C C30 2 0.2546 0.2896 0.3936 1.0
C C31 2 0.2920 0.0363 0.3703 1.0
C C32 2 0.3494 0.7988 0.8218 1.0
C C33 2 0.3856 0.7947 0.9308 1.0
C C34 2 0.4105 0.1679 0.3438 1.0
C C35 2 0.4197 0.4096 0.3767 1.0
N N36 2 0.1648 0.7738 0.9894 1.0
N N37 2 0.4278 0.1852 0.2367 1.0
O O38 2 0.1261 0.7886 0.7947 1.0
O O39 2 0.2716 0.0830 0.8682 1.0
O O40 2 0.3944 0.1899 0.0409 1.0
O O41 2 0.4542 0.9260 0.3275 1.0
]
|
[0.453,0.305,0.218,0.277,0.231,0.402,0.45,0.368,0.501,0.409,0.245,0.413,0.55,0.349,0.421,0.354,0.723,0.404,0.331,0.562,1.0,0.948,0.775,0.757,0.641,0.583,0.516,0.389,0.379,0.37,0.358,0.351,0.345,0.324,0.323,0.312,0.282,0.277,0.257,0.252]
|
COD
|
2209949
|
C14H17NO3
|
data_[H68C56N4O12]
loop_
_atom_type_symbol
_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 [8.6180]
_cell_length_b [9.2130]
_cell_length_c [18.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C14NO3]
_chemical_formula_sum '[H68 C56 N4 O12]'
_cell_volume [1330.0052]
_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 0.0660 0.1857 0.7659 1.0
H H1 4 0.0785 0.6550 0.0181 1.0
H H2 4 0.0827 0.6037 0.9372 1.0
H H3 4 0.1286 0.5590 0.6365 1.0
H H4 4 0.1858 0.1022 0.9143 1.0
H H5 4 0.2234 0.7320 0.7949 1.0
H H6 4 0.2826 0.1603 0.4417 1.0
H H7 4 0.2985 0.0991 0.3220 1.0
H H8 4 0.2988 0.5086 0.2441 1.0
H H9 4 0.3411 0.2402 0.8093 1.0
H H10 4 0.3485 0.1072 0.9951 1.0
H H11 4 0.3622 0.0525 0.9171 1.0
H H12 4 0.4084 0.7438 0.5623 1.0
H H13 4 0.4227 0.5807 0.7051 1.0
H H14 4 0.4260 0.7103 0.9839 1.0
H H15 4 0.4489 0.5944 0.0500 1.0
H H16 4 0.4889 0.1687 0.6499 1.0
C C17 4 0.0226 0.6291 0.2253 1.0
C C18 4 0.0230 0.6645 0.9605 1.0
C C19 4 0.1390 0.1491 0.1051 1.0
C C20 4 0.2005 0.0183 0.1397 1.0
C C21 4 0.2014 0.6784 0.2694 1.0
C C22 4 0.2461 0.2367 0.6091 1.0
C C23 4 0.2768 0.1997 0.3304 1.0
C C24 4 0.3063 0.1198 0.9383 1.0
C C25 4 0.3296 0.5951 0.2726 1.0
C C26 4 0.3413 0.2273 0.4200 1.0
C C27 4 0.3768 0.0068 0.1802 1.0
C C28 4 0.4189 0.2467 0.6480 1.0
C C29 4 0.4677 0.6939 0.0404 1.0
C C30 4 0.4872 0.1204 0.1852 1.0
N N31 4 0.0968 0.2292 0.2858 1.0
O O32 4 0.0134 0.0034 0.3000 1.0
O O33 4 0.0268 0.6884 0.4380 1.0
O O34 4 0.1514 0.1200 0.5678 1.0
]
|
[0.242,0.324,0.29,0.265,0.165,0.475,0.214,0.222,0.459,0.439,0.278,0.577,0.562,0.306,0.216,0.231,0.397,0.596,0.62,0.48,1.0,0.59,0.55,0.494,0.236,0.227,0.174,0.165,0.164,0.121,0.119,0.119,0.119,0.11,0.108,0.107,0.103,0.1,0.099,0.099]
|
COD
|
2222273
|
C34H40Br2N4NiO8
|
data_[Ni2H80C68Br4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8506]
_cell_length_b [10.3448]
_cell_length_c [15.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH40C34Br2(NO2)4]
_chemical_formula_sum '[Ni2 H80 C68 Br4 N8 O16]'
_cell_volume [1814.5339]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0345 0.1462 0.5378 1.0
H H2 4 0.0461 0.7239 0.2521 1.0
H H3 4 0.0734 0.7201 0.4128 1.0
H H4 4 0.1417 0.0270 0.3453 1.0
H H5 4 0.1489 0.5364 0.6961 1.0
H H6 4 0.1761 0.7022 0.6077 1.0
H H7 4 0.1797 0.0178 0.6516 1.0
H H8 4 0.2103 0.5081 0.9566 1.0
H H9 4 0.2262 0.0171 0.1486 1.0
H H10 4 0.2458 0.7385 0.7187 1.0
H H11 4 0.2461 0.1133 0.4148 1.0
H H12 4 0.2695 0.6439 0.8640 1.0
H H13 4 0.3113 0.6836 0.6611 1.0
H H14 4 0.3640 0.6590 0.4850 1.0
H H15 4 0.3744 0.5595 0.9355 1.0
H H16 4 0.3764 0.1751 0.7531 1.0
H H17 4 0.3954 0.0849 0.6207 1.0
H H18 4 0.4415 0.2158 0.5210 1.0
H H19 4 0.4490 0.7190 0.5560 1.0
H H20 4 0.4515 0.5197 0.6762 1.0
C C21 4 0.0007 0.7248 0.7716 1.0
C C22 4 0.0174 0.7258 0.8675 1.0
C C23 4 0.0482 0.1473 0.6031 1.0
C C24 4 0.0855 0.1455 0.7955 1.0
C C25 4 0.1351 0.0699 0.6715 1.0
C C26 4 0.1559 0.0695 0.7690 1.0
C C27 4 0.2168 0.0266 0.4008 1.0
C C28 4 0.2246 0.5429 0.6969 1.0
C C29 4 0.2410 0.6794 0.6685 1.0
C C30 4 0.2553 0.5066 0.3450 1.0
C C31 4 0.2995 0.5564 0.8783 1.0
C C32 4 0.3939 0.2265 0.7115 1.0
C C33 4 0.3975 0.0820 0.3113 1.0
C C34 4 0.4062 0.1731 0.6333 1.0
C C35 4 0.4086 0.1406 0.2259 1.0
C C36 4 0.4349 0.2475 0.0740 1.0
C C37 4 0.4396 0.0686 0.1648 1.0
Br Br38 4 0.1070 0.1429 0.9276 1.0
N N39 4 0.3145 0.5054 0.7945 1.0
N N40 4 0.4534 0.1202 0.0896 1.0
O O41 4 0.2371 0.6179 0.3652 1.0
O O42 4 0.3512 0.0535 0.8818 1.0
O O43 4 0.4183 0.6512 0.5350 1.0
O O44 4 0.4661 0.1172 0.3953 1.0
]
|
[0.392,0.349,0.482,0.739,0.254,0.326,0.563,0.119,0.441,0.193,0.353,0.492,0.731,0.488,0.131,0.615,0.678,0.349,0.603,0.423,1.0,0.715,0.57,0.56,0.546,0.522,0.505,0.488,0.448,0.419,0.41,0.392,0.363,0.36,0.359,0.356,0.349,0.344,0.329,0.326]
|
COD
|
2231579
|
C10H9NO3S
|
data_[H36C40S4N4O12]
loop_
_atom_type_symbol
_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 [16.9040]
_cell_length_b [4.8912]
_cell_length_c [12.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10SNO3]
_chemical_formula_sum '[H36 C40 S4 N4 O12]'
_cell_volume [978.9152]
_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 0.0095 0.5309 0.6158 1.0
H H1 4 0.0666 0.6606 0.0209 1.0
H H2 4 0.0672 0.0030 0.3125 1.0
H H3 4 0.1792 0.7220 0.4190 1.0
H H4 4 0.3489 0.5796 0.0319 1.0
H H5 4 0.3901 0.5731 0.1670 1.0
H H6 4 0.4349 0.5427 0.5301 1.0
H H7 4 0.4778 0.5613 0.6647 1.0
H H8 4 0.4910 0.6967 0.0876 1.0
C C9 4 0.0557 0.6444 0.6573 1.0
C C10 4 0.0890 0.6725 0.1010 1.0
C C11 4 0.0901 0.6260 0.7752 1.0
C C12 4 0.1560 0.5061 0.1642 1.0
C C13 4 0.1566 0.7092 0.3390 1.0
C C14 4 0.1892 0.5239 0.2816 1.0
C C15 4 0.1979 0.1964 0.6172 1.0
C C16 4 0.3223 0.5189 0.7097 1.0
C C17 4 0.3742 0.6941 0.1001 1.0
C C18 4 0.4511 0.6664 0.5952 1.0
S S19 4 0.2728 0.2008 0.8421 1.0
N N20 4 0.2638 0.1848 0.2093 1.0
O O21 4 0.1815 0.2458 0.0186 1.0
O O22 4 0.3120 0.6043 0.6066 1.0
O O23 4 0.3740 0.5967 0.7968 1.0
]
|
[0.633,0.654,0.879,0.124,0.641,0.323,0.91,0.427,0.75,0.25,0.173,0.323,0.417,0.323,0.166,0.445,0.891,0.934,0.679,0.197,1.0,0.481,0.445,0.365,0.324,0.273,0.241,0.22,0.212,0.167,0.16,0.157,0.156,0.144,0.139,0.132,0.13,0.128,0.123,0.116]
|
COD
|
2223212
|
C29H22CuN4O12
|
data_[Cu4H88C116N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.2976]
_cell_length_b [5.3702]
_cell_length_c [21.3122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH22C29(NO3)4]
_chemical_formula_sum '[Cu4 H88 C116 N16 O48]'
_cell_volume [2605.2887]
_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 0.0137 0.0023 0.2916 1.0
H H2 8 0.0290 0.2421 0.8836 1.0
H H3 8 0.0445 0.4844 0.4726 1.0
H H4 8 0.0662 0.3656 0.7957 1.0
H H5 8 0.0841 0.1451 0.7586 1.0
H H6 8 0.0897 0.0709 0.1492 1.0
H H7 8 0.1088 0.3305 0.2428 1.0
H H8 8 0.1527 0.3460 0.9635 1.0
H H9 8 0.1545 0.4349 0.6231 1.0
H H10 8 0.1748 0.0177 0.3438 1.0
H H11 8 0.2213 0.0694 0.0348 1.0
C C12 8 0.0046 0.3850 0.8750 1.0
C C13 8 0.0136 0.4504 0.4279 1.0
C C14 8 0.0404 0.4281 0.6917 1.0
C C15 8 0.0520 0.2609 0.7533 1.0
C C16 8 0.0644 0.2091 0.1430 1.0
C C17 8 0.0764 0.3641 0.1992 1.0
C C18 8 0.1198 0.0359 0.5380 1.0
C C19 8 0.1683 0.4015 0.4173 1.0
C C20 8 0.1787 0.1639 0.5729 1.0
C C21 8 0.1863 0.3712 0.6155 1.0
C C22 8 0.2116 0.1008 0.3645 1.0
C C23 8 0.2195 0.3078 0.4064 1.0
C C24 8 0.2261 0.0740 0.5629 1.0
C C25 8 0.2412 0.4817 0.6463 1.0
C C26 4 0.0000 0.1066 0.7500 1.0
N N27 8 0.0190 0.2420 0.0797 1.0
N N28 8 0.2498 0.1974 0.8075 1.0
O O29 8 0.0784 0.1413 0.5468 1.0
O O30 8 0.1139 0.1584 0.0039 1.0
O O31 8 0.1218 0.2937 0.3964 1.0
O O32 8 0.1805 0.3897 0.9534 1.0
O O33 8 0.1999 0.2828 0.7772 1.0
O O34 8 0.2077 0.2171 0.1983 1.0
]
|
[0.304,0.343,0.386,0.803,0.605,0.785,0.294,0.715,0.243,0.416,0.102,0.173,0.523,0.799,0.686,0.67,0.496,0.406,0.323,0.624,1.0,0.949,0.533,0.489,0.344,0.283,0.251,0.25,0.25,0.249,0.23,0.209,0.196,0.194,0.193,0.183,0.18,0.177,0.161,0.158]
|
COD
|
2212224
|
C8H7NO6
|
data_[H14C16N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4380]
_cell_length_b [6.0480]
_cell_length_c [8.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H7C8NO6]
_chemical_formula_sum '[H14 C16 N2 O12]'
_cell_volume [439.0990]
_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 0.0060 0.7500 0.4950 1.0
H H1 2 0.1350 0.7500 0.0080 1.0
H H2 2 0.1791 0.2500 0.2877 1.0
H H3 2 0.2160 0.2500 0.0340 1.0
H H4 2 0.3418 0.7500 0.5584 1.0
H H5 2 0.3981 0.2500 0.4924 1.0
H H6 2 0.4687 0.2500 0.9853 1.0
C C7 2 0.0166 0.7500 0.2283 1.0
C C8 2 0.1326 0.2500 0.6937 1.0
C C9 2 0.2441 0.7500 0.8322 1.0
C C10 2 0.2836 0.2500 0.2685 1.0
C C11 2 0.4096 0.7500 0.7935 1.0
C C12 2 0.4140 0.2500 0.3904 1.0
C C13 2 0.4309 0.7500 0.6398 1.0
C C14 2 0.4564 0.2500 0.0884 1.0
N N15 2 0.3077 0.2500 0.1221 1.0
O O16 2 0.0149 0.2500 0.9190 1.0
O O17 2 0.0980 0.2500 0.5406 1.0
O O18 2 0.1223 0.7500 0.7321 1.0
O O19 2 0.1488 0.7500 0.3155 1.0
O O20 2 0.2487 0.7500 0.9816 1.0
O O21 2 0.2708 0.2500 0.7634 1.0
]
|
[0.238,0.58,0.244,0.486,0.435,0.692,0.424,0.496,0.616,0.692,0.244,0.704,0.75,0.229,0.58,0.435,0.348,0.599,0.199,0.513,1.0,0.27,0.183,0.146,0.116,0.111,0.088,0.078,0.063,0.063,0.063,0.061,0.053,0.05,0.043,0.04,0.039,0.039,0.035,0.034]
|
COD
|
1564221
|
Cl12H12I2Nb6O6
|
data_[Nb6H12I2Cl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [9.3911]
_cell_length_b [9.3911]
_cell_length_c [8.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Nb3H6I(Cl2O)3]
_chemical_formula_sum '[Nb6 H12 I2 Cl12 O6]'
_cell_volume [661.2430]
_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 6 0.0000 0.1782 0.1365 1.0
H H1 12 0.0851 0.4473 0.3300 1.0
I I2 2 0.3333 0.6667 0.5000 1.0
Cl Cl3 6 0.0000 0.2127 0.6770 1.0
Cl Cl4 6 0.2106 0.4212 0.0000 1.0
O O5 6 0.0000 0.3770 0.2816 1.0
]
|
[0.714,0.714,0.628,0.77,0.555,0.654,0.442,0.77,0.667,0.398,0.444,0.816,0.572,0.64,0.555,0.628,0.843,0.239,0.707,0.459,1.0,0.541,0.498,0.468,0.411,0.407,0.36,0.355,0.344,0.284,0.278,0.273,0.261,0.244,0.232,0.218,0.214,0.211,0.21,0.206]
|
COD
|
2209512
|
C40H32N2O2P2
|
data_[P4H64C80N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.3740]
_cell_length_b [12.5567]
_cell_length_c [13.1164]
_cell_angle_alpha [115.6440]
_cell_angle_beta [97.4320]
_cell_angle_gamma [92.5270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH16C20NO]
_chemical_formula_sum '[P4 H64 C80 N4 O4]'
_cell_volume [1664.0527]
_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 2 0.1497 0.8429 0.7339 1.0
P P1 2 0.2521 0.6839 0.9538 1.0
H H2 2 0.0177 0.5643 0.3315 1.0
H H3 2 0.0186 0.5370 0.8854 1.0
H H4 2 0.0304 0.7445 0.4902 1.0
H H5 2 0.0458 0.8854 0.3888 1.0
H H6 2 0.0683 0.0759 0.9613 1.0
H H7 2 0.0967 0.1749 0.2702 1.0
H H8 2 0.1132 0.4108 0.3429 1.0
H H9 2 0.1170 0.0297 0.6540 1.0
H H10 2 0.1266 0.8843 0.0255 1.0
H H11 2 0.1460 0.7132 0.1552 1.0
H H12 2 0.1763 0.4231 0.1068 1.0
H H13 2 0.2130 0.7044 0.3250 1.0
H H14 2 0.2198 0.2295 0.0315 1.0
H H15 2 0.2269 0.2491 0.7662 1.0
H H16 2 0.2335 0.9479 0.3769 1.0
H H17 2 0.2342 0.4318 0.9212 1.0
H H18 2 0.2348 0.2351 0.5863 1.0
H H19 2 0.2593 0.0936 0.3184 1.0
H H20 2 0.2972 0.8221 0.5569 1.0
H H21 2 0.3098 0.0403 0.8857 1.0
H H22 2 0.3166 0.4328 0.3638 1.0
H H23 2 0.3363 0.1460 0.2020 0.5
H H24 2 0.3897 0.1413 0.0924 0.5
H H25 2 0.3951 0.6431 0.3544 1.0
H H26 2 0.4183 0.1893 0.2352 1.0
H H27 2 0.4242 0.1587 0.0672 0.5
H H28 2 0.4476 0.5997 0.0444 1.0
H H29 2 0.4488 0.9051 0.2865 1.0
H H30 2 0.4653 0.9283 0.5536 1.0
H H31 2 0.4670 0.6472 0.6190 1.0
H H32 2 0.4710 0.7328 0.8857 0.5
H H33 2 0.4742 0.1493 0.8791 1.0
H H34 2 0.4884 0.4129 0.7878 1.0
H H35 2 0.4974 0.4230 0.3103 1.0
C C36 2 0.0016 0.6155 0.9155 1.0
C C37 2 0.0286 0.9160 0.6942 1.0
C C38 2 0.0415 0.0038 0.6600 1.0
C C39 2 0.0508 0.1543 0.9936 1.0
C C40 2 0.0564 0.9452 0.3660 1.0
C C41 2 0.0621 0.5753 0.4007 1.0
C C42 2 0.0662 0.8218 0.9995 1.0
C C43 2 0.0695 0.6835 0.4963 1.0
C C44 2 0.0856 0.1175 0.2960 1.0
C C45 2 0.0944 0.7061 0.9545 1.0
C C46 2 0.1153 0.3610 0.0796 1.0
C C47 2 0.1197 0.4838 0.4071 1.0
C C48 2 0.1347 0.7031 0.6021 1.0
C C49 2 0.1410 0.2458 0.0345 1.0
C C50 2 0.1681 0.9818 0.3584 1.0
C C51 2 0.1833 0.0680 0.3236 1.0
C C52 2 0.1877 0.5010 0.5099 1.0
C C53 2 0.1904 0.6092 0.6056 1.0
C C54 2 0.2205 0.6884 0.1660 1.0
C C55 2 0.2328 0.3178 0.7559 1.0
C C56 2 0.2366 0.4279 0.8490 1.0
C C57 2 0.2375 0.3092 0.6484 1.0
C C58 2 0.2439 0.5326 0.8370 1.0
C C59 2 0.2463 0.4114 0.6331 1.0
C C60 2 0.2475 0.5205 0.7268 1.0
C C61 2 0.2607 0.6828 0.2682 1.0
C C62 2 0.2820 0.9206 0.7202 1.0
C C63 2 0.2893 0.6580 0.0808 1.0
C C64 2 0.3320 0.8887 0.6232 1.0
C C65 2 0.3388 0.0178 0.8170 1.0
C C66 2 0.3495 0.3682 0.4717 1.0
C C67 2 0.3685 0.6462 0.2857 1.0
C C68 2 0.3899 0.1768 0.1711 0.5
C C69 2 0.3990 0.6207 0.1005 1.0
C C70 2 0.4330 0.9527 0.6207 1.0
C C71 2 0.4382 0.6138 0.2015 1.0
C C72 2 0.4385 0.0826 0.8133 1.0
C C73 2 0.4517 0.2528 0.2259 1.0
C C74 2 0.4696 0.3596 0.3277 1.0
C C75 2 0.4697 0.2239 0.1280 0.5
C C76 2 0.4847 0.0504 0.7154 1.0
N N77 2 0.2504 0.4114 0.5247 1.0
N N78 2 0.3671 0.3945 0.3853 1.0
O O79 2 0.2515 0.6231 0.7106 1.0
O O80 2 0.4131 0.3090 0.5023 1.0
]
|
[0.232,0.276,0.205,0.226,0.247,0.183,0.263,0.24,0.255,0.229,0.198,0.152,0.264,0.306,0.37,0.248,0.462,0.255,0.284,0.453,1.0,0.957,0.895,0.799,0.651,0.61,0.594,0.496,0.495,0.474,0.458,0.455,0.45,0.434,0.416,0.415,0.413,0.382,0.365,0.362]
|
COD
|
2214960
|
C12H12N2O8Zn
|
data_[Zn2H24C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4910]
_cell_length_b [12.3160]
_cell_length_c [7.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH12C12(NO4)2]
_chemical_formula_sum '[Zn2 H24 C24 N4 O16]'
_cell_volume [691.4739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0815 0.0804 0.6018 1.0
H H2 4 0.0874 0.1130 0.2197 1.0
H H3 4 0.2240 0.6103 0.3759 1.0
H H4 4 0.2396 0.2254 0.7030 1.0
H H5 4 0.4320 0.0530 0.1621 1.0
H H6 4 0.4618 0.5587 0.6650 1.0
C C7 4 0.0253 0.1758 0.1770 1.0
C C8 4 0.1143 0.2287 0.6673 1.0
C C9 4 0.1619 0.6755 0.3792 1.0
C C10 4 0.1625 0.6334 0.9502 1.0
C C11 4 0.2595 0.7332 0.9394 1.0
C C12 4 0.4619 0.7414 0.9923 1.0
N N13 4 0.0205 0.1392 0.6060 1.0
O O14 4 0.2281 0.5433 0.0125 1.0
O O15 4 0.4228 0.5055 0.7169 1.0
O O16 4 0.4399 0.1580 0.4857 1.0
O O17 4 0.4702 0.1648 0.9867 1.0
]
|
[0.35,0.16,0.209,0.268,0.439,0.154,0.406,0.846,0.575,0.275,0.233,0.963,0.583,0.526,0.209,0.528,0.207,0.549,0.133,0.318,1.0,0.966,0.695,0.613,0.591,0.563,0.549,0.539,0.531,0.469,0.447,0.403,0.388,0.382,0.359,0.344,0.337,0.333,0.311,0.298]
|
COD
|
2011894
|
C18H26O3
|
data_[H104C72O12]
loop_
_atom_type_symbol
_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 [6.6278]
_cell_length_b [11.1491]
_cell_length_c [21.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H26(C6O)3]
_chemical_formula_sum '[H104 C72 O12]'
_cell_volume [1563.6636]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0120 0.1210 0.5499 1.0
H H1 4 0.0210 0.9350 0.8776 1.0
H H2 4 0.0250 0.5540 0.7730 1.0
H H3 4 0.0360 0.0560 0.3783 1.0
H H4 4 0.0480 0.6200 0.6631 1.0
H H5 4 0.0570 0.2720 0.3698 1.0
H H6 4 0.0690 0.9510 0.2020 1.0
H H7 4 0.0750 0.7630 0.3942 1.0
H H8 4 0.0870 0.9210 0.5866 1.0
H H9 4 0.0970 0.4200 0.7712 1.0
H H10 4 0.1000 0.1890 0.1376 1.0
H H11 4 0.1010 0.5110 0.5283 1.0
H H12 4 0.1190 0.5106 0.2115 1.0
H H13 4 0.1310 0.7400 0.2852 1.0
H H14 4 0.1450 0.7480 0.7880 1.0
H H15 4 0.1490 0.8780 0.3046 1.0
H H16 4 0.1670 0.1720 0.2744 1.0
H H17 4 0.1750 0.9650 0.4155 1.0
H H18 4 0.1780 0.5360 0.3564 1.0
H H19 4 0.1890 0.7930 0.7181 1.0
H H20 4 0.1980 0.5930 0.8599 1.0
H H21 4 0.2020 0.3820 0.6455 1.0
H H22 4 0.2210 0.9020 0.5244 1.0
H H23 4 0.2250 0.3910 0.5310 1.0
H H24 4 0.2300 0.6920 0.5836 1.0
H H25 4 0.2410 0.1150 0.5527 1.0
C C26 4 0.0315 0.2734 0.1339 1.0
C C27 4 0.0375 0.3951 0.3074 1.0
C C28 4 0.0559 0.8078 0.3019 1.0
C C29 4 0.0671 0.0215 0.4197 1.0
C C30 4 0.0715 0.3945 0.9939 1.0
C C31 4 0.1000 0.9460 0.5438 1.0
C C32 4 0.1097 0.3416 0.2444 1.0
C C33 4 0.1175 0.4512 0.0578 1.0
C C34 4 0.1223 0.4517 0.6208 1.0
C C35 4 0.1275 0.0806 0.5345 1.0
C C36 4 0.1371 0.1152 0.4662 1.0
C C37 4 0.1509 0.5052 0.7737 1.0
C C38 4 0.1752 0.5709 0.6549 1.0
C C39 4 0.1918 0.3580 0.1071 1.0
C C40 4 0.1951 0.4669 0.5527 1.0
C C41 4 0.2222 0.4638 0.3323 1.0
C C42 4 0.2227 0.4501 0.2178 1.0
C C43 4 0.2494 0.2336 0.2572 1.0
O O44 4 0.0468 0.8123 0.1491 1.0
O O45 4 0.1626 0.3088 0.9741 1.0
O O46 4 0.1972 0.2123 0.4493 1.0
]
|
[0.173,0.183,0.179,0.236,0.231,0.155,0.222,0.366,0.474,0.312,0.294,0.128,0.527,0.206,0.196,0.186,0.326,0.177,0.298,0.435,1.0,0.739,0.704,0.668,0.656,0.637,0.495,0.378,0.37,0.353,0.321,0.314,0.299,0.282,0.263,0.259,0.259,0.253,0.25,0.237]
|
COD
|
2243063
|
C32H51NO6
|
data_[H204C128N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [34.8820]
_cell_length_b [6.5332]
_cell_length_c [13.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H51C32NO6]
_chemical_formula_sum '[H204 C128 N4 O24]'
_cell_volume [3046.9103]
_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 0.0023 0.5560 0.7404 0.181
H H1 4 0.0056 0.1239 0.6377 0.181
H H2 4 0.0069 0.5621 0.8596 0.181
H H3 4 0.0071 0.6930 0.0982 0.819
H H4 4 0.0075 0.9154 0.1412 0.181
H H5 4 0.0135 0.0035 0.6519 0.819
H H6 4 0.0137 0.8054 0.3611 0.819
H H7 4 0.0187 0.9857 0.8266 0.819
H H8 4 0.0194 0.2593 0.2975 0.181
H H9 4 0.0279 0.6160 0.2066 0.819
H H10 4 0.0350 0.2702 0.4416 0.819
H H11 4 0.0353 0.5873 0.2090 0.181
H H12 4 0.0365 0.8410 0.3417 0.181
H H13 4 0.0367 0.1728 0.2783 0.819
H H14 4 0.0398 0.1179 0.0056 1.0
H H15 4 0.0410 0.2335 0.4833 0.181
H H16 4 0.0410 0.6092 0.7531 0.819
H H17 4 0.0411 0.3337 0.9506 1.0
H H18 4 0.0417 0.8245 0.1620 0.819
H H19 4 0.0433 0.3255 0.0691 1.0
H H20 4 0.0442 0.0482 0.7912 0.181
H H21 4 0.0475 0.8346 0.7357 0.181
H H22 4 0.0512 0.0531 0.4854 0.819
H H23 4 0.0545 0.9776 0.2647 0.181
H H24 4 0.0560 0.8450 0.8553 0.181
H H25 4 0.0568 0.0164 0.4602 0.181
H H26 4 0.0579 0.7041 0.8608 0.819
H H27 4 0.0639 0.9797 0.3139 0.819
H H28 4 0.0666 0.8141 0.7620 0.819
H H29 4 0.0796 0.1467 0.6643 1.0
H H30 4 0.0824 0.5388 0.4023 1.0
H H31 4 0.0880 0.3860 0.3141 1.0
H H32 4 0.0938 0.4206 0.5792 1.0
H H33 4 0.1018 0.9909 0.6026 1.0
H H34 4 0.1110 0.5066 0.7246 1.0
H H35 4 0.1123 0.1317 0.4346 1.0
H H36 4 0.1148 0.7105 0.1193 1.0
H H37 4 0.1252 0.4669 0.3910 1.0
H H38 4 0.1280 0.8947 0.9709 1.0
H H39 4 0.1310 0.1181 0.7890 1.0
H H40 4 0.1400 0.4779 0.8294 1.0
H H41 4 0.1404 0.7559 0.2274 1.0
H H42 4 0.1496 0.2941 0.2555 1.0
H H43 4 0.1505 0.0560 0.2848 1.0
H H44 4 0.1508 0.6350 0.7484 1.0
H H45 4 0.1548 0.5899 0.1558 1.0
H H46 4 0.1568 0.0086 0.7172 1.0
H H47 4 0.1598 0.7156 0.9817 1.0
H H48 4 0.1625 0.2044 0.0948 1.0
H H49 4 0.1725 0.9475 0.9675 1.0
H H50 4 0.1729 0.0643 0.5603 1.0
H H51 4 0.1730 0.2276 0.4727 1.0
H H52 4 0.1873 0.3360 0.8880 1.0
H H53 4 0.1911 0.7914 0.3357 1.0
H H54 4 0.2062 0.2356 0.5710 1.0
H H55 4 0.2066 0.6012 0.0743 1.0
H H56 4 0.2119 0.2085 0.3444 1.0
H H57 4 0.2148 0.1972 0.7306 1.0
H H58 4 0.2149 0.2763 0.2332 1.0
H H59 4 0.2188 0.9875 0.1044 1.0
H H60 4 0.2293 0.6580 0.8440 1.0
H H61 4 0.2309 0.8638 0.4051 1.0
H H62 4 0.2312 0.6794 0.3279 1.0
H H63 4 0.2349 0.5960 0.1820 1.0
C C64 4 0.0014 0.8590 0.2049 0.181
C C65 4 0.0075 0.6180 0.2030 0.181
C C66 4 0.0201 0.1380 0.3417 0.181
C C67 4 0.0302 0.9490 0.2901 0.181
C C68 4 0.0400 0.9000 0.7940 0.181
C C69 4 0.0509 0.2562 0.0117 1.0
C C70 4 0.0534 0.1581 0.4343 1.0
C C71 4 0.0943 0.2431 0.0266 1.0
C C72 4 0.0948 0.2420 0.4520 1.0
C C73 4 0.0979 0.4248 0.3837 1.0
C C74 4 0.1038 0.1245 0.6375 1.0
C C75 4 0.1092 0.2995 0.5636 1.0
C C76 4 0.1385 0.5033 0.7578 1.0
C C77 4 0.1393 0.1257 0.7233 1.0
C C78 4 0.1414 0.7211 0.1579 1.0
C C79 4 0.1500 0.1039 0.1346 1.0
C C80 4 0.1530 0.3514 0.5953 1.0
C C81 4 0.1552 0.8588 0.9976 1.0
C C82 4 0.1600 0.3296 0.7119 1.0
C C83 4 0.1610 0.1595 0.2436 1.0
C C84 4 0.1635 0.8882 0.1126 1.0
C C85 4 0.1663 0.5661 0.5816 1.0
C C86 4 0.1786 0.2065 0.5453 1.0
C C87 4 0.2038 0.3230 0.7568 1.0
C C88 4 0.2050 0.1684 0.2732 1.0
C C89 4 0.2090 0.8854 0.1486 1.0
C C90 4 0.2103 0.5958 0.6235 1.0
C C91 4 0.2192 0.8108 0.3390 1.0
C C92 4 0.2259 0.9639 0.2582 1.0
C C93 4 0.2264 0.6796 0.1211 1.0
C C94 4 0.2285 0.5111 0.7307 1.0
C C95 4 0.2396 0.2296 0.9269 1.0
C C96 4 0.0066 0.9289 0.3195 0.819
C C97 4 0.0116 0.8599 0.7854 0.819
C C98 4 0.0192 0.7366 0.1657 0.819
C C99 4 0.0418 0.0619 0.3286 0.819
C C100 4 0.0473 0.7365 0.7908 0.819
N N101 4 0.2079 0.2991 0.8652 1.0
O O102 4 0.1081 0.1204 0.1048 1.0
O O103 4 0.1144 0.3312 0.9767 1.0
O O104 4 0.1475 0.7097 0.5444 1.0
O O105 4 0.2209 0.6857 0.7873 1.0
O O106 4 0.2281 0.6927 0.5722 1.0
O O107 4 0.2409 0.2260 0.0180 1.0
]
|
[0.625,0.147,0.147,0.309,0.309,0.172,0.821,0.212,0.23,0.467,0.469,0.469,0.467,0.195,0.182,0.373,0.348,0.466,0.407,0.168,1.0,0.877,0.636,0.633,0.541,0.497,0.358,0.331,0.327,0.321,0.318,0.308,0.287,0.259,0.253,0.228,0.21,0.2,0.198,0.176]
|
COD
|
2241963
|
C23H14N4O7
|
data_[H56C92N16O28]
loop_
_atom_type_symbol
_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 [20.7156]
_cell_length_b [6.3660]
_cell_length_c [16.0288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C23N4O7]
_chemical_formula_sum '[H56 C92 N16 O28]'
_cell_volume [2040.0222]
_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 0.0437 0.1397 0.5897 1.0
H H1 4 0.0520 0.0109 0.3145 1.0
H H2 4 0.0706 0.6876 0.0491 1.0
H H3 4 0.1229 0.1622 0.1848 1.0
H H4 4 0.1374 0.7265 0.8354 1.0
H H5 4 0.1659 0.1020 0.9881 1.0
H H6 4 0.1759 0.6766 0.6055 1.0
H H7 4 0.2549 0.6321 0.2048 1.0
H H8 4 0.2963 0.6730 0.9674 1.0
H H9 4 0.3384 0.5083 0.7233 1.0
H H10 4 0.3965 0.7008 0.1981 1.0
H H11 4 0.4558 0.1686 0.5945 1.0
H H12 4 0.4878 0.1239 0.4320 1.0
H H13 4 0.4975 0.6149 0.2911 1.0
C C14 4 0.0865 0.0862 0.6123 1.0
C C15 4 0.0928 0.0401 0.3536 1.0
C C16 4 0.1017 0.2270 0.3993 1.0
C C17 4 0.1024 0.6093 0.0885 1.0
C C18 4 0.1337 0.2038 0.6697 1.0
C C19 4 0.1439 0.6010 0.8662 1.0
C C20 4 0.1606 0.2277 0.9575 1.0
C C21 4 0.1653 0.6908 0.1223 1.0
C C22 4 0.1973 0.1237 0.7053 1.0
C C23 4 0.2059 0.5611 0.9247 1.0
C C24 4 0.2125 0.1297 0.4707 1.0
C C25 4 0.2127 0.5758 0.1812 1.0
C C26 4 0.2469 0.2423 0.2652 1.0
C C27 4 0.3022 0.5239 0.3797 1.0
C C28 4 0.3051 0.1606 0.8280 1.0
C C29 4 0.3688 0.2357 0.8548 1.0
C C30 4 0.3698 0.5505 0.4381 1.0
C C31 4 0.3794 0.5410 0.7612 1.0
C C32 4 0.4053 0.0861 0.3329 1.0
C C33 4 0.4143 0.7150 0.7460 1.0
C C34 4 0.4683 0.0374 0.3854 1.0
C C35 4 0.4749 0.7352 0.3006 1.0
C C36 4 0.4977 0.1372 0.6307 1.0
N N37 4 0.0472 0.1194 0.8840 1.0
N N38 4 0.2496 0.6356 0.3778 1.0
N N39 4 0.2572 0.6998 0.9333 1.0
N N40 4 0.2740 0.1906 0.5324 1.0
O O41 4 0.0018 0.6518 0.6758 1.0
O O42 4 0.0536 0.5319 0.4316 1.0
O O43 4 0.2393 0.0522 0.2646 1.0
O O44 4 0.2775 0.1348 0.0653 1.0
O O45 4 0.3209 0.0674 0.5495 1.0
O O46 4 0.3911 0.6791 0.4928 1.0
O O47 4 0.4082 0.1103 0.9205 1.0
]
|
[0.527,0.371,0.507,0.671,0.385,0.678,0.552,0.835,0.183,0.482,0.859,0.251,0.311,0.484,0.688,0.327,0.197,0.183,0.482,0.659,1.0,0.439,0.414,0.359,0.341,0.315,0.301,0.249,0.239,0.235,0.219,0.211,0.205,0.196,0.187,0.185,0.168,0.158,0.144,0.13]
|
COD
|
2235583
|
C34H32N2O8
|
data_[H128C136N8O32]
loop_
_atom_type_symbol
_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 [11.4251]
_cell_length_b [7.8362]
_cell_length_c [32.0410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C17NO4]
_chemical_formula_sum '[H128 C136 N8 O32]'
_cell_volume [2867.8573]
_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 0.0118 0.6001 0.2114 1.0
H H1 4 0.0137 0.0994 0.7184 1.0
H H2 4 0.0454 0.0866 0.2226 1.0
H H3 4 0.0873 0.0551 0.1108 1.0
H H4 4 0.0885 0.2309 0.4974 1.0
H H5 4 0.1060 0.7103 0.5147 1.0
H H6 4 0.1131 0.5865 0.7300 1.0
H H7 4 0.1400 0.1665 0.8109 1.0
H H8 4 0.1518 0.1087 0.5600 1.0
H H9 4 0.1559 0.6176 0.6079 1.0
H H10 4 0.1632 0.5092 0.6490 1.0
H H11 4 0.1964 0.2400 0.2442 1.0
H H12 4 0.2174 0.5412 0.2127 1.0
H H13 4 0.2211 0.7329 0.8383 1.0
H H14 4 0.2282 0.1788 0.4277 1.0
H H15 4 0.2429 0.7371 0.9648 1.0
H H16 4 0.2518 0.0262 0.0394 1.0
H H17 4 0.2671 0.6127 0.2802 1.0
H H18 4 0.2707 0.0730 0.2374 1.0
H H19 4 0.2713 0.1659 0.8273 1.0
H H20 4 0.2870 0.0604 0.9695 1.0
H H21 4 0.3030 0.0608 0.3059 1.0
H H22 4 0.3239 0.6441 0.1582 1.0
H H23 4 0.3443 0.0942 0.8929 1.0
H H24 4 0.3816 0.2057 0.1588 1.0
H H25 4 0.4019 0.1474 0.6266 1.0
H H26 4 0.4247 0.7108 0.7935 1.0
H H27 4 0.4337 0.6513 0.0018 1.0
H H28 4 0.4583 0.1144 0.3603 1.0
H H29 4 0.4664 0.1072 0.7606 1.0
H H30 4 0.4682 0.6878 0.9317 1.0
H H31 4 0.4962 0.2089 0.1328 1.0
C C32 4 0.0082 0.0263 0.6264 1.0
C C33 4 0.0102 0.6023 0.9152 1.0
C C34 4 0.0348 0.2065 0.5180 1.0
C C35 4 0.0357 0.0013 0.2822 1.0
C C36 4 0.0689 0.1821 0.8860 1.0
C C37 4 0.0732 0.1345 0.5551 1.0
C C38 4 0.0823 0.7429 0.9892 1.0
C C39 4 0.0948 0.0235 0.2422 1.0
C C40 4 0.1133 0.5439 0.6261 1.0
C C41 4 0.1144 0.0159 0.3568 1.0
C C42 4 0.1272 0.6415 0.9220 1.0
C C43 4 0.1617 0.2027 0.3672 1.0
C C44 4 0.1643 0.7118 0.9597 1.0
C C45 4 0.1971 0.6008 0.8844 1.0
C C46 4 0.2009 0.2345 0.8244 1.0
C C47 4 0.2052 0.1211 0.2521 1.0
C C48 4 0.2244 0.1046 0.2994 1.0
C C49 4 0.2610 0.1701 0.3998 1.0
C C50 4 0.2813 0.6123 0.2181 1.0
C C51 4 0.3106 0.6547 0.2583 1.0
C C52 4 0.3154 0.0909 0.0310 1.0
C C53 4 0.3362 0.1114 0.9893 1.0
C C54 4 0.3446 0.6730 0.1855 1.0
C C55 4 0.3668 0.2132 0.8980 1.0
C C56 4 0.3880 0.1657 0.0604 1.0
C C57 4 0.4048 0.7402 0.7661 1.0
C C58 4 0.4138 0.2335 0.1323 1.0
C C59 4 0.4308 0.2082 0.9768 1.0
C C60 4 0.4395 0.7224 0.6937 1.0
C C61 4 0.4546 0.7338 0.0891 1.0
C C62 4 0.4694 0.2311 0.3706 1.0
C C63 4 0.4698 0.6782 0.7340 1.0
C C64 4 0.4825 0.2380 0.5484 1.0
C C65 4 0.4969 0.7168 0.9935 1.0
N N66 4 0.1343 0.5182 0.8131 1.0
N N67 4 0.4495 0.2296 0.9338 1.0
O O68 4 0.0125 0.6344 0.6418 1.0
O O69 4 0.0670 0.1427 0.9217 1.0
O O70 4 0.1009 0.0043 0.6444 1.0
O O71 4 0.2305 0.7470 0.8636 1.0
O O72 4 0.2995 0.5024 0.8937 1.0
O O73 4 0.3532 0.7067 0.0797 1.0
O O74 4 0.3584 0.1368 0.1011 1.0
O O75 4 0.4932 0.1557 0.8377 1.0
]
|
[0.214,0.309,0.259,0.172,0.274,0.156,0.314,0.234,0.426,0.216,0.14,0.283,0.386,0.51,0.402,0.246,0.123,0.252,0.184,0.107,1.0,0.814,0.811,0.796,0.679,0.52,0.511,0.452,0.417,0.38,0.376,0.361,0.359,0.347,0.345,0.33,0.297,0.284,0.282,0.263]
|
COD
|
2219314
|
C15H13N3O
|
data_[H52C60N12O4]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [12.6080]
_cell_length_b [11.0230]
_cell_length_c [10.0440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H13C15N3O]
_chemical_formula_sum '[H52 C60 N12 O4]'
_cell_volume [1342.2225]
_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 0.0219 0.2672 0.7571 1.0
H H1 2 0.0694 0.4328 0.1446 1.0
H H2 2 0.0965 0.0623 0.6904 1.0
H H3 2 0.1148 0.1809 0.9666 1.0
H H4 2 0.2039 0.1569 0.4541 1.0
H H5 2 0.2238 0.4438 0.3420 1.0
H H6 2 0.2328 0.3269 0.5985 1.0
H H7 2 0.2609 0.2838 0.1173 1.0
H H8 2 0.3127 0.0128 0.0186 1.0
H H9 2 0.3139 0.4716 0.0505 1.0
H H10 2 0.3689 0.3242 0.8077 1.0
H H11 2 0.4438 0.4503 0.2401 1.0
H H12 2 0.4482 0.0181 0.2272 1.0
H H13 2 0.5019 0.2227 0.9825 1.0
H H14 2 0.5025 0.1835 0.5165 1.0
H H15 2 0.5587 0.4233 0.8907 1.0
H H16 2 0.5931 0.0067 0.9030 1.0
H H17 2 0.6216 0.3086 0.6743 1.0
H H18 2 0.6423 0.1533 0.1594 1.0
H H19 2 0.7770 0.4020 0.7590 1.0
H H20 2 0.8330 0.0420 0.2590 1.0
H H21 2 0.8341 0.2407 0.0582 1.0
H H22 2 0.9175 0.4130 0.9333 1.0
H H23 2 0.9451 0.3521 0.5747 1.0
H H24 2 0.9483 0.2360 0.2819 1.0
H H25 2 0.9822 0.0570 0.4650 1.0
C C26 2 0.0442 0.0012 0.6632 1.0
C C27 2 0.0508 0.4875 0.6585 1.0
C C28 2 0.0805 0.3081 0.8167 1.0
C C29 2 0.1126 0.4217 0.7798 1.0
C C30 2 0.1362 0.2566 0.9422 1.0
C C31 2 0.2011 0.4816 0.8674 1.0
C C32 2 0.2239 0.3174 0.0323 1.0
C C33 2 0.2551 0.4303 0.9917 1.0
C C34 2 0.2588 0.1560 0.5377 1.0
C C35 2 0.2761 0.2580 0.6248 1.0
C C36 2 0.3238 0.0544 0.5768 1.0
C C37 2 0.3577 0.2565 0.7502 1.0
C C38 2 0.4052 0.0511 0.7015 1.0
C C39 2 0.4226 0.1536 0.7896 1.0
C C40 2 0.4793 0.4222 0.3284 1.0
C C41 2 0.5026 0.1586 0.9225 1.0
C C42 2 0.5136 0.2628 0.4918 1.0
C C43 2 0.5471 0.4983 0.4177 1.0
C C44 2 0.5807 0.0677 0.9609 1.0
C C45 2 0.5845 0.3380 0.5872 1.0
C C46 2 0.5998 0.4575 0.5516 1.0
C C47 2 0.6411 0.0828 0.1081 1.0
C C48 2 0.6810 0.4686 0.1451 1.0
C C49 2 0.8300 0.1108 0.8489 1.0
C C50 2 0.8865 0.1796 0.0848 1.0
C C51 2 0.8954 0.0909 0.9904 1.0
C C52 2 0.9049 0.4950 0.9446 1.0
C C53 2 0.9555 0.1774 0.2183 1.0
C C54 2 0.9646 0.4321 0.5637 1.0
C C55 2 0.9750 0.0014 0.0288 1.0
N N56 2 0.0342 0.0891 0.2569 1.0
N N57 2 0.4603 0.3036 0.3628 1.0
N N58 2 0.6918 0.0162 0.6548 1.0
N N59 2 0.7663 0.4794 0.7548 1.0
N N60 2 0.7800 0.0023 0.7797 1.0
N N61 2 0.8334 0.4414 0.3586 1.0
O O62 2 0.6774 0.3578 0.1322 1.0
O O63 2 0.8172 0.2090 0.7914 1.0
]
|
[0.306,0.356,0.211,0.267,0.409,0.179,0.661,0.223,0.538,0.287,0.347,0.206,0.632,0.172,0.435,0.361,0.412,0.546,0.563,0.223,1.0,0.243,0.161,0.136,0.086,0.084,0.084,0.076,0.074,0.069,0.058,0.053,0.051,0.049,0.041,0.04,0.035,0.032,0.03,0.03]
|
COD
|
2233981
|
C20H22N4O6S
|
data_[H88C80S4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6975]
_cell_length_b [10.6921]
_cell_length_c [18.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C20S(N2O3)2]
_chemical_formula_sum '[H88 C80 S4 N16 O24]'
_cell_volume [2101.1384]
_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 0.0568 0.0028 0.3829 1.0
H H1 4 0.0690 0.7282 0.2172 1.0
H H2 4 0.0701 0.6526 0.2903 1.0
H H3 4 0.0735 0.6189 0.5802 1.0
H H4 4 0.0989 0.5678 0.5019 1.0
H H5 4 0.1364 0.0570 0.8616 1.0
H H6 4 0.1502 0.2232 0.6362 1.0
H H7 4 0.1689 0.6875 0.5303 1.0
H H8 4 0.1948 0.7086 0.2608 1.0
H H9 4 0.2022 0.2235 0.7593 1.0
H H10 4 0.2127 0.1124 0.0636 1.0
H H11 4 0.2354 0.5370 0.3937 1.0
H H12 4 0.2647 0.0390 0.8231 1.0
H H13 4 0.2906 0.6187 0.9755 1.0
H H14 4 0.3051 0.6587 0.1157 1.0
H H15 4 0.3061 0.2053 0.4826 1.0
H H16 4 0.3188 0.1147 0.3099 1.0
H H17 4 0.3331 0.5486 0.6124 1.0
H H18 4 0.4143 0.0340 0.9494 1.0
H H19 4 0.4275 0.6040 0.2160 1.0
H H20 4 0.4497 0.1150 0.8817 1.0
H H21 4 0.4786 0.7174 0.8835 1.0
C C22 4 0.0340 0.1787 0.4584 1.0
C C23 4 0.0917 0.6419 0.5310 1.0
C C24 4 0.1064 0.7217 0.2650 1.0
C C25 4 0.1503 0.6529 0.8671 1.0
C C26 4 0.1719 0.0098 0.4618 1.0
C C27 4 0.1967 0.2114 0.1562 1.0
C C28 4 0.2240 0.0416 0.8692 1.0
C C29 4 0.2284 0.2111 0.2299 1.0
C C30 4 0.2350 0.1135 0.1127 1.0
C C31 4 0.2987 0.1143 0.2604 1.0
C C32 4 0.3067 0.0164 0.1421 1.0
C C33 4 0.3382 0.5041 0.0555 1.0
C C34 4 0.3388 0.0168 0.2162 1.0
C C35 4 0.3484 0.5833 0.1158 1.0
C C36 4 0.4018 0.1108 0.5563 1.0
C C37 4 0.4051 0.1158 0.9271 1.0
C C38 4 0.4223 0.5513 0.1758 1.0
C C39 4 0.4623 0.2136 0.9771 1.0
C C40 4 0.4779 0.1421 0.6161 1.0
C C41 4 0.4888 0.0613 0.6751 1.0
S S42 4 0.4213 0.6158 0.7494 1.0
N N43 4 0.1182 0.5420 0.9003 1.0
N N44 4 0.1318 0.1157 0.4906 1.0
N N45 4 0.2705 0.5482 0.9929 1.0
N N46 4 0.3825 0.1958 0.4983 1.0
O O47 4 0.0080 0.2193 0.9980 1.0
O O48 4 0.0265 0.6534 0.0972 1.0
O O49 4 0.0844 0.6637 0.8050 1.0
O O50 4 0.2255 0.7277 0.8906 1.0
O O51 4 0.2770 0.1392 0.9126 1.0
O O52 4 0.4265 0.7064 0.5050 1.0
]
|
[0.263,0.313,0.284,0.436,0.343,0.34,0.213,0.433,0.264,0.214,0.284,0.235,0.514,0.31,0.55,0.234,0.293,0.6,0.484,0.374,1.0,0.865,0.583,0.52,0.508,0.406,0.397,0.308,0.297,0.275,0.272,0.233,0.21,0.207,0.202,0.201,0.195,0.193,0.192,0.18]
|
COD
|
2237778
|
C24H23CdIN8S4
|
data_[Cd2H46C48S8I2N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6685]
_cell_length_b [10.1323]
_cell_length_c [16.7220]
_cell_angle_alpha [76.6070]
_cell_angle_beta [79.4810]
_cell_angle_gamma [77.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH23C24S4IN8]
_chemical_formula_sum '[Cd2 H46 C48 S8 I2 N16]'
_cell_volume [1383.1486]
_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 0.3303 0.8966 0.2645 1.0
H H1 2 0.0030 0.5682 0.8328 1.0
H H2 2 0.0384 0.3126 0.2456 1.0
H H3 2 0.0758 0.4633 0.2387 1.0
H H4 2 0.0967 0.6669 0.9290 1.0
H H5 2 0.1022 0.9049 0.6893 1.0
H H6 2 0.1022 0.1625 0.9431 1.0
H H7 2 0.1031 0.6356 0.4410 1.0
H H8 2 0.1147 0.1974 0.6356 1.0
H H9 2 0.1440 0.9210 0.5524 1.0
H H10 2 0.1800 0.8441 0.9695 1.0
H H11 2 0.1848 0.4383 0.9884 1.0
H H12 2 0.2004 0.8610 0.8151 1.0
H H13 2 0.2098 0.3101 0.5751 1.0
H H14 2 0.2475 0.1546 0.5616 1.0
H H15 2 0.3514 0.7913 0.0696 1.0
H H16 2 0.3538 0.2419 0.3017 1.0
H H17 2 0.3559 0.3841 0.0892 1.0
H H18 2 0.3732 0.5382 0.4649 1.0
H H19 2 0.3900 0.1130 0.9269 1.0
H H20 2 0.4290 0.4960 0.8678 1.0
H H21 2 0.4300 0.4660 0.6812 1.0
H H22 2 0.4510 0.2004 0.4285 1.0
H H23 2 0.4751 0.7900 0.8199 1.0
C C24 2 0.0016 0.4115 0.2270 1.0
C C25 2 0.1372 0.6110 0.4942 1.0
C C26 2 0.1593 0.5479 0.7281 1.0
C C27 2 0.1664 0.6454 0.9698 1.0
C C28 2 0.1691 0.1621 0.8914 1.0
C C29 2 0.1775 0.5611 0.6384 1.0
C C30 2 0.2133 0.8755 0.6909 1.0
C C31 2 0.2159 0.7507 0.9939 1.0
C C32 2 0.2178 0.2131 0.6031 1.0
C C33 2 0.2185 0.5100 0.0050 1.0
C C34 2 0.2714 0.8496 0.7658 1.0
C C35 2 0.2892 0.5558 0.5084 1.0
C C36 2 0.2972 0.1718 0.7492 1.0
C C37 2 0.3038 0.8948 0.4633 1.0
C C38 2 0.3157 0.8592 0.6177 1.0
C C39 2 0.3172 0.7197 0.0532 1.0
C C40 2 0.3201 0.4775 0.0649 1.0
C C41 2 0.3312 0.1345 0.8815 1.0
C C42 2 0.3419 0.1783 0.6597 1.0
C C43 2 0.3685 0.5824 0.0885 1.0
C C44 2 0.4341 0.8066 0.7689 1.0
C C45 2 0.4532 0.5759 0.2223 1.0
C C46 2 0.4647 0.2116 0.3037 1.0
C C47 2 0.4782 0.8135 0.6205 1.0
S S48 2 0.0163 0.6300 0.5849 1.0
S S49 2 0.1036 0.1962 0.7971 1.0
S S50 2 0.1621 0.9634 0.3958 1.0
S S51 2 0.2723 0.6495 0.2671 1.0
I I52 2 0.2137 0.0801 0.1282 1.0
N N53 2 0.2430 0.8941 0.5448 1.0
N N54 2 0.2743 0.5045 0.7732 1.0
N N55 2 0.3123 0.5274 0.5898 1.0
N N56 2 0.4028 0.1399 0.8014 1.0
N N57 2 0.4239 0.4597 0.7340 1.0
N N58 2 0.4565 0.8471 0.4459 1.0
N N59 2 0.4803 0.5489 0.1466 1.0
N N60 2 0.4935 0.1492 0.6369 1.0
]
|
[0.298,0.479,0.362,0.295,0.239,0.235,0.465,0.283,0.208,0.336,0.455,0.337,0.517,0.404,0.308,0.609,0.343,0.467,0.373,0.465,1.0,0.386,0.257,0.252,0.219,0.217,0.206,0.203,0.202,0.196,0.189,0.185,0.18,0.177,0.168,0.168,0.16,0.158,0.157,0.156]
|
COD
|
2105984
|
C6H22Br2MnN2O8
|
data_[Mn2H44C12Br4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7592]
_cell_length_b [19.5710]
_cell_length_c [9.1998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH22C6Br2(NO4)2]
_chemical_formula_sum '[Mn2 H44 C12 Br4 N4 O16]'
_cell_volume [836.7404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0160 0.1528 0.8120 1.0
H H2 4 0.0480 0.6569 0.8200 1.0
H H3 4 0.0616 0.1632 0.2962 1.0
H H4 4 0.1806 0.0642 0.4410 1.0
H H5 4 0.3490 0.1954 0.1390 1.0
H H6 4 0.3510 0.5763 0.7140 1.0
H H7 4 0.3900 0.0800 0.7820 1.0
H H8 4 0.4403 0.1175 0.4830 1.0
H H9 4 0.4450 0.6410 0.3120 1.0
H H10 4 0.4653 0.0538 0.3774 1.0
H H11 4 0.4750 0.6959 0.2120 1.0
C C12 4 0.0464 0.0847 0.1411 1.0
C C13 4 0.2024 0.1303 0.2689 1.0
C C14 4 0.3338 0.0877 0.4046 1.0
Br Br15 4 0.1554 0.7434 0.5071 1.0
N N16 4 0.4297 0.1690 0.2163 1.0
O O17 4 0.0081 0.1330 0.7417 1.0
O O18 4 0.1708 0.0691 0.0396 1.0
O O19 4 0.2030 0.5663 0.3495 1.0
O O20 4 0.4823 0.5585 0.6994 1.0
]
|
[0.458,0.447,0.201,0.994,0.435,0.688,0.663,0.699,0.547,0.672,0.29,0.97,0.239,0.339,0.921,0.86,0.655,0.778,0.498,0.786,1.0,0.676,0.62,0.437,0.428,0.416,0.404,0.379,0.349,0.348,0.345,0.328,0.318,0.307,0.305,0.297,0.297,0.297,0.291,0.271]
|
COD
|
2209164
|
C23H22O3
|
data_[H88C92O12]
loop_
_atom_type_symbol
_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 [9.1070]
_cell_length_b [14.6810]
_cell_length_c [15.5141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C23O3]
_chemical_formula_sum '[H88 C92 O12]'
_cell_volume [1863.0531]
_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 0.0114 0.2270 0.6369 1.0
H H1 4 0.0120 0.0351 0.4158 1.0
H H2 4 0.0172 0.2263 0.3180 1.0
H H3 4 0.0260 0.5519 0.3131 1.0
H H4 4 0.0291 0.6032 0.4025 1.0
H H5 4 0.0653 0.7088 0.1136 1.0
H H6 4 0.1037 0.0285 0.1494 1.0
H H7 4 0.1262 0.6074 0.9551 1.0
H H8 4 0.1735 0.7308 0.2223 1.0
H H9 4 0.1898 0.2449 0.9828 1.0
H H10 4 0.2351 0.5563 0.2131 1.0
H H11 4 0.2592 0.2093 0.7674 1.0
H H12 4 0.2914 0.5624 0.5150 1.0
H H13 4 0.3149 0.0674 0.4864 1.0
H H14 4 0.3152 0.0212 0.3452 1.0
H H15 4 0.3677 0.7363 0.4843 1.0
H H16 4 0.3703 0.1748 0.6067 1.0
H H17 4 0.3760 0.7220 0.1349 1.0
H H18 4 0.4368 0.0911 0.8956 1.0
H H19 4 0.4387 0.6683 0.8410 1.0
H H20 4 0.4677 0.0966 0.2891 1.0
H H21 4 0.4777 0.5888 0.6731 1.0
C C22 4 0.0077 0.5460 0.3692 1.0
C C23 4 0.0255 0.5989 0.9024 1.0
C C24 4 0.0430 0.0148 0.6214 1.0
C C25 4 0.0567 0.1690 0.6524 1.0
C C26 4 0.0608 0.6599 0.6454 1.0
C C27 4 0.0716 0.7432 0.1678 1.0
C C28 4 0.0918 0.1201 0.9273 1.0
C C29 4 0.1234 0.0278 0.9361 1.0
C C30 4 0.1911 0.0020 0.6988 1.0
C C31 4 0.2058 0.1588 0.7310 1.0
C C32 4 0.2111 0.1827 0.9900 1.0
C C33 4 0.2694 0.5003 0.5079 1.0
C C34 4 0.2756 0.0734 0.7555 1.0
C C35 4 0.3562 0.1522 0.0603 1.0
C C36 4 0.3780 0.0707 0.3788 1.0
C C37 4 0.3792 0.0984 0.4632 1.0
C C38 4 0.3856 0.0588 0.0703 1.0
C C39 4 0.4337 0.7158 0.0195 1.0
C C40 4 0.4354 0.6905 0.1087 1.0
C C41 4 0.4372 0.0614 0.8399 1.0
C C42 4 0.4685 0.1161 0.3463 1.0
C C43 4 0.4702 0.1974 0.6064 1.0
C C44 4 0.4725 0.1706 0.5149 1.0
O O45 4 0.1827 0.6097 0.6888 1.0
O O46 4 0.4686 0.5341 0.3584 1.0
O O47 4 0.4800 0.2071 0.1227 1.0
]
|
[0.258,0.258,0.235,0.251,0.527,0.192,0.229,0.269,0.289,0.26,0.485,0.301,0.255,0.194,0.316,0.212,0.473,0.312,0.523,0.233,1.0,0.166,0.127,0.12,0.101,0.089,0.079,0.068,0.062,0.052,0.051,0.049,0.046,0.043,0.039,0.038,0.036,0.036,0.033,0.033]
|
COD
|
2218794
|
C24H42ClFeN4Si2
|
data_[Fe8Si16H336C192N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [34.2130]
_cell_length_b [9.3555]
_cell_length_c [20.7690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeSi2H42C24N4Cl]
_chemical_formula_sum '[Fe8 Si16 H336 C192 N32 Cl8]'
_cell_volume [5580.0580]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1522 0.3436 0.0651 1.0
Si Si1 8 0.1273 0.2336 0.9210 1.0
Si Si2 8 0.1446 0.4611 0.1818 1.0
H H3 8 0.0043 0.0856 0.4336 1.0
H H4 8 0.0076 0.2892 0.4997 1.0
H H5 8 0.0120 0.4138 0.3514 1.0
H H6 8 0.0240 0.4424 0.8272 1.0
H H7 8 0.0273 0.4022 0.0594 1.0
H H8 8 0.0349 0.1021 0.6471 1.0
H H9 8 0.0369 0.3318 0.0007 1.0
H H10 8 0.0424 0.2512 0.3019 1.0
H H11 8 0.0444 0.4740 0.9141 1.0
H H12 8 0.0464 0.1994 0.8358 1.0
H H13 8 0.0670 0.1328 0.9627 1.0
H H14 8 0.0674 0.2618 0.7908 1.0
H H15 8 0.0733 0.4372 0.6507 1.0
H H16 8 0.0734 0.0991 0.8122 1.0
H H17 8 0.0824 0.0128 0.4458 1.0
H H18 8 0.0856 0.4089 0.5406 1.0
H H19 8 0.0950 0.4770 0.2276 1.0
H H20 8 0.0962 0.0233 0.0293 1.0
H H21 8 0.1047 0.1394 0.3106 1.0
H H22 8 0.1105 0.2709 0.5884 1.0
H H23 8 0.1140 0.3705 0.7275 1.0
H H24 8 0.1146 0.1061 0.7165 1.0
H H25 8 0.1173 0.3186 0.5227 1.0
H H26 8 0.1635 0.0575 0.4976 1.0
H H27 8 0.1721 0.2593 0.8675 1.0
H H28 8 0.1731 0.0993 0.8908 1.0
H H29 8 0.1764 0.0137 0.5798 1.0
H H30 8 0.1779 0.2256 0.3919 1.0
H H31 8 0.1862 0.0200 0.7449 1.0
H H32 8 0.1880 0.1067 0.1971 1.0
H H33 8 0.1884 0.1382 0.2716 1.0
H H34 8 0.1939 0.2710 0.6783 1.0
H H35 8 0.1963 0.3900 0.3096 1.0
H H36 8 0.1986 0.3130 0.6098 1.0
H H37 8 0.2005 0.0628 0.0430 1.0
H H38 8 0.2043 0.2130 0.9536 1.0
H H39 8 0.2114 0.4604 0.7963 1.0
H H40 8 0.2145 0.4681 0.9562 1.0
H H41 8 0.2146 0.4798 0.5280 1.0
H H42 8 0.2229 0.4060 0.6846 1.0
H H43 8 0.2231 0.4004 0.2680 1.0
H H44 8 0.2308 0.3764 0.4876 1.0
C C45 8 0.0246 0.3161 0.0321 1.0
C C46 8 0.0281 0.0852 0.0952 1.0
C C47 8 0.0357 0.4844 0.3658 1.0
C C48 8 0.0513 0.0272 0.6430 1.0
C C49 8 0.0516 0.1980 0.0887 1.0
C C50 8 0.0719 0.1936 0.8288 1.0
C C51 8 0.0720 0.2899 0.3333 1.0
C C52 8 0.0774 0.4153 0.3728 1.0
C C53 8 0.0913 0.0623 0.9827 1.0
C C54 8 0.0988 0.0285 0.6848 1.0
C C55 8 0.1002 0.1984 0.1321 1.0
C C56 8 0.1015 0.4576 0.6989 1.0
C C57 8 0.1092 0.2215 0.3391 1.0
C C58 8 0.1133 0.3516 0.5626 1.0
C C59 8 0.1222 0.4735 0.4203 1.0
C C60 8 0.1243 0.0830 0.1812 1.0
C C61 8 0.1527 0.2745 0.3868 1.0
C C62 8 0.1607 0.3992 0.4282 1.0
C C63 8 0.1720 0.0207 0.0327 1.0
C C64 8 0.1749 0.1969 0.9065 1.0
C C65 8 0.1764 0.0764 0.2278 1.0
C C66 8 0.1960 0.3493 0.6505 1.0
C C67 8 0.2006 0.4460 0.2751 1.0
C C68 8 0.2095 0.4515 0.4796 1.0
N N69 8 0.1249 0.3127 0.1250 1.0
N N70 8 0.1290 0.3964 0.9598 1.0
N N71 8 0.1346 0.1293 0.9987 1.0
N N72 8 0.1540 0.4381 0.6181 1.0
Cl Cl73 8 0.2298 0.3085 0.1364 1.0
]
|
[0.45,0.854,0.356,0.11,0.239,0.226,0.7,0.485,0.596,0.524,0.782,0.328,0.736,0.76,0.113,0.507,0.699,0.22,0.563,0.729,1.0,0.484,0.415,0.388,0.361,0.276,0.264,0.262,0.243,0.202,0.198,0.187,0.17,0.158,0.145,0.144,0.143,0.137,0.133,0.115]
|
COD
|
4336753
|
C46H34Cl6N2
|
data_[H136C184N8Cl24]
loop_
_atom_type_symbol
_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 [14.9326]
_cell_length_b [20.1177]
_cell_length_c [14.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C23NCl3]
_chemical_formula_sum '[H136 C184 N8 Cl24]'
_cell_volume [3957.0881]
_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 0.0066 0.0865 0.1730 1.0
H H1 4 0.0078 0.6460 0.9809 1.0
H H2 4 0.0175 0.7453 0.8823 1.0
H H3 4 0.0196 0.1666 0.9293 1.0
H H4 4 0.0288 0.5734 0.9509 1.0
H H5 4 0.0295 0.0961 0.7632 1.0
H H6 4 0.0435 0.7350 0.7897 1.0
H H7 4 0.0622 0.2100 0.7198 1.0
H H8 4 0.0712 0.1126 0.6232 1.0
H H9 4 0.0723 0.5582 0.8100 1.0
H H10 4 0.0758 0.6206 0.7448 1.0
H H11 4 0.1046 0.5539 0.6255 1.0
H H12 4 0.1093 0.5137 0.5345 1.0
H H13 4 0.1403 0.6761 0.6431 1.0
H H14 4 0.1444 0.5730 0.4069 1.0
H H15 4 0.1484 0.7166 0.5541 1.0
H H16 4 0.1588 0.6520 0.4124 1.0
H H17 4 0.1747 0.6068 0.0612 1.0
H H18 4 0.1976 0.0389 0.5148 1.0
H H19 4 0.2004 0.7064 0.8378 1.0
H H20 4 0.2099 0.5446 0.6231 1.0
H H21 4 0.2394 0.6701 0.6278 1.0
H H22 4 0.2438 0.6055 0.4949 1.0
H H23 4 0.3052 0.1405 0.8402 1.0
H H24 4 0.3113 0.1806 0.4670 1.0
H H25 4 0.3450 0.2464 0.3563 1.0
H H26 4 0.3555 0.5059 0.3732 1.0
H H27 4 0.3706 0.0223 0.5723 1.0
H H28 4 0.3981 0.0244 0.1693 1.0
H H29 4 0.4429 0.0517 0.4696 1.0
H H30 4 0.4535 0.2301 0.2219 1.0
H H31 4 0.4780 0.5229 0.5825 1.0
H H32 4 0.4831 0.1609 0.1128 1.0
H H33 4 0.4874 0.6608 0.7508 1.0
C C34 4 0.0003 0.6172 0.9246 1.0
C C35 4 0.0050 0.6246 0.4578 1.0
C C36 4 0.0096 0.7156 0.8266 1.0
C C37 4 0.0425 0.6016 0.7825 1.0
C C38 4 0.0450 0.1037 0.1419 1.0
C C39 4 0.0527 0.1503 0.9969 1.0
C C40 4 0.0562 0.6481 0.8697 1.0
C C41 4 0.1191 0.6161 0.5204 1.0
C C42 4 0.1374 0.5512 0.5814 1.0
C C43 4 0.1500 0.1068 0.1994 1.0
C C44 4 0.1560 0.1523 0.0489 1.0
C C45 4 0.1661 0.6751 0.5929 1.0
C C46 4 0.1677 0.0718 0.3750 1.0
C C47 4 0.1698 0.6540 0.9389 1.0
C C48 4 0.1712 0.6112 0.4525 1.0
C C49 4 0.2061 0.1289 0.1498 1.0
C C50 4 0.2066 0.0858 0.3055 1.0
C C51 4 0.2148 0.1798 0.9988 1.0
C C52 4 0.2158 0.6253 0.0340 1.0
C C53 4 0.2271 0.0488 0.4715 1.0
C C54 4 0.2310 0.6840 0.9012 1.0
C C55 4 0.2419 0.1414 0.9363 1.0
C C56 4 0.2436 0.2464 0.0087 1.0
C C57 4 0.2895 0.1679 0.8832 1.0
C C58 4 0.2924 0.2262 0.4578 1.0
C C59 4 0.3129 0.0802 0.3458 1.0
C C60 4 0.3137 0.2346 0.8935 1.0
C C61 4 0.3215 0.6224 0.0925 1.0
C C62 4 0.3301 0.0398 0.5064 1.0
C C63 4 0.3329 0.5622 0.2519 1.0
C C64 4 0.3339 0.6815 0.9540 1.0
C C65 4 0.3589 0.1034 0.2847 1.0
C C66 4 0.3723 0.0563 0.4451 1.0
C C67 4 0.3741 0.5870 0.1888 1.0
C C68 4 0.3804 0.6492 0.0490 1.0
C C69 4 0.3867 0.5225 0.3346 1.0
C C70 4 0.3972 0.7070 0.9068 1.0
C C71 4 0.4194 0.6668 0.8427 1.0
C C72 4 0.4367 0.7289 0.4231 1.0
C C73 4 0.4672 0.0334 0.1903 1.0
C C74 4 0.4712 0.1064 0.3272 1.0
C C75 4 0.4742 0.6893 0.7946 1.0
C C76 4 0.4788 0.5744 0.2246 1.0
C C77 4 0.4864 0.5065 0.3624 1.0
C C78 4 0.4905 0.2463 0.1887 1.0
C C79 4 0.4918 0.7051 0.3755 1.0
N N80 4 0.3099 0.1280 0.1935 1.0
N N81 4 0.4837 0.6431 0.0918 1.0
Cl Cl82 4 0.0432 0.0876 0.3491 1.0
Cl Cl83 4 0.2060 0.5674 0.2236 0.372
Cl Cl84 4 0.2162 0.5909 0.2396 0.628
Cl Cl85 4 0.2175 0.0564 0.9278 1.0
Cl Cl86 4 0.2196 0.2037 0.5912 1.0
Cl Cl87 4 0.3786 0.5844 0.8246 1.0
Cl Cl88 4 0.4190 0.6775 0.5080 1.0
]
|
[0.36,0.36,0.36,0.36,0.428,0.428,0.298,0.298,0.207,0.272,0.207,0.272,0.272,0.272,0.207,0.302,0.302,0.302,0.302,0.295,1.0,0.998,0.993,0.99,0.986,0.979,0.934,0.927,0.792,0.783,0.777,0.761,0.754,0.746,0.745,0.744,0.741,0.737,0.724,0.724]
|
COD
|
2221021
|
C7H12Cl6N2Re
|
data_[Re4H48C28N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3710]
_cell_length_b [14.2040]
_cell_length_c [15.1590]
_cell_angle_alpha [66.8700]
_cell_angle_beta [84.7400]
_cell_angle_gamma [75.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReH12C7(NCl3)2]
_chemical_formula_sum '[Re4 H48 C28 N8 Cl24]'
_cell_volume [1413.7116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.2259 0.9882 0.2040 1.0
Re Re1 2 0.4599 0.5808 0.6934 1.0
H H2 2 0.0082 0.7153 0.5652 1.0
H H3 2 0.0338 0.3712 0.5264 1.0
H H4 2 0.0610 0.1621 0.3744 1.0
H H5 2 0.0620 0.6988 0.3838 1.0
H H6 2 0.0806 0.4112 0.8227 1.0
H H7 2 0.1179 0.7004 0.8727 1.0
H H8 2 0.1309 0.3793 0.6637 1.0
H H9 2 0.1404 0.3600 0.0992 1.0
H H10 2 0.1550 0.9150 0.9500 1.0
H H11 2 0.1809 0.6597 0.1384 1.0
H H12 2 0.2037 0.2566 0.7086 1.0
H H13 2 0.2442 0.4202 0.9425 1.0
H H14 2 0.2526 0.0003 0.4631 1.0
H H15 2 0.2900 0.9610 0.9720 1.0
H H16 2 0.2901 0.1102 0.6662 1.0
H H17 2 0.2980 0.9330 0.8930 1.0
H H18 2 0.3460 0.3780 0.5330 1.0
H H19 2 0.3516 0.7832 0.0711 1.0
H H20 2 0.3593 0.7542 0.8972 1.0
H H21 2 0.3720 0.9760 0.6101 1.0
H H22 2 0.4400 0.3410 0.6410 1.0
H H23 2 0.4440 0.2620 0.6100 1.0
H H24 2 0.4610 0.6633 0.9884 1.0
H H25 2 0.4843 0.1930 0.0017 1.0
C C26 2 0.0401 0.3872 0.8859 1.0
C C27 2 0.0569 0.3072 0.5838 1.0
C C28 2 0.0762 0.3578 0.0503 1.0
C C29 2 0.1078 0.1501 0.4337 1.0
C C30 2 0.1171 0.6543 0.0911 1.0
C C31 2 0.1265 0.2152 0.5543 1.0
C C32 2 0.1379 0.3928 0.9576 1.0
C C33 2 0.1791 0.6877 0.9971 1.0
C C34 2 0.1872 0.3179 0.6489 1.0
C C35 2 0.2226 0.0542 0.4860 1.0
C C36 2 0.2437 0.1201 0.6074 1.0
C C37 2 0.2926 0.0396 0.5741 1.0
C C38 2 0.3564 0.7241 0.9667 1.0
C C39 2 0.3845 0.8048 0.0037 1.0
N N40 2 0.0641 0.2257 0.4686 1.0
N N41 2 0.0792 0.6798 0.9310 1.0
N N42 2 0.2688 0.9123 0.9497 1.0
N N43 2 0.3743 0.3282 0.6043 1.0
Cl Cl44 2 0.0573 0.9125 0.7599 1.0
Cl Cl45 2 0.0606 0.8774 0.1791 1.0
Cl Cl46 2 0.1459 0.6257 0.7424 1.0
Cl Cl47 2 0.1792 0.0984 0.0383 1.0
Cl Cl48 2 0.2334 0.4666 0.3610 1.0
Cl Cl49 2 0.2703 0.8750 0.3661 1.0
Cl Cl50 2 0.3329 0.5786 0.5557 1.0
Cl Cl51 2 0.3878 0.1028 0.2229 1.0
Cl Cl52 2 0.4313 0.4219 0.1651 1.0
Cl Cl53 2 0.4570 0.7584 0.6114 1.0
Cl Cl54 2 0.4670 0.3978 0.7716 1.0
Cl Cl55 2 0.4890 0.1074 0.8344 1.0
]
|
[0.661,0.473,0.604,0.705,0.216,0.521,0.165,0.659,0.394,0.614,0.731,0.728,0.155,0.469,0.519,0.404,0.654,0.583,0.568,0.556,1.0,0.911,0.726,0.705,0.689,0.649,0.585,0.553,0.526,0.525,0.47,0.418,0.414,0.407,0.406,0.396,0.354,0.352,0.349,0.344]
|
COD
|
2022351
|
C40H30Br2N4O6Sn
|
data_[Sn4H120C160Br8N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6816]
_cell_length_b [12.5767]
_cell_length_c [22.6878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH30C40Br2(N2O3)2]
_chemical_formula_sum '[Sn4 H120 C160 Br8 N16 O24]'
_cell_volume [3708.6462]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0946 0.0705 0.2174 1.0
H H1 4 0.0162 0.1091 0.3894 1.0
H H2 4 0.0312 0.1737 0.8677 1.0
H H3 4 0.0374 0.6000 0.8104 1.0
H H4 4 0.0598 0.2353 0.9683 1.0
H H5 4 0.0748 0.0405 0.8003 1.0
H H6 4 0.0837 0.6181 0.0451 1.0
H H7 4 0.1072 0.5770 0.3260 1.0
H H8 4 0.1255 0.1222 0.0522 1.0
H H9 4 0.1318 0.6169 0.4347 1.0
H H10 4 0.1550 0.1389 0.3327 1.0
H H11 4 0.1573 0.7270 0.2523 1.0
H H12 4 0.1602 0.5531 0.5359 1.0
H H13 4 0.1807 0.1843 0.5898 1.0
H H14 4 0.1885 0.1774 0.8261 1.0
H H15 4 0.2051 0.6978 0.9186 1.0
H H16 4 0.2369 0.0526 0.3260 1.0
H H17 4 0.2845 0.5426 0.2070 1.0
H H18 4 0.2945 0.0391 0.8146 1.0
H H19 4 0.2957 0.6177 0.6248 1.0
H H20 4 0.3098 0.7246 0.8560 1.0
H H21 4 0.3341 0.2302 0.0100 1.0
H H22 4 0.3481 0.5615 0.4555 1.0
H H23 4 0.3597 0.0730 0.4866 1.0
H H24 4 0.3690 0.1114 0.2743 1.0
H H25 4 0.3755 0.5713 0.1377 1.0
H H26 4 0.4282 0.2436 0.4410 1.0
H H27 4 0.4399 0.0761 0.7846 1.0
H H28 4 0.4405 0.5388 0.3852 1.0
H H29 4 0.4661 0.0463 0.4242 1.0
H H30 4 0.4761 0.2494 0.2647 1.0
C C31 4 0.0208 0.0439 0.6396 1.0
C C32 4 0.0235 0.5493 0.1064 1.0
C C33 4 0.0574 0.1265 0.9017 1.0
C C34 4 0.0594 0.5176 0.3254 1.0
C C35 4 0.0735 0.2316 0.6665 1.0
C C36 4 0.0746 0.1634 0.9616 1.0
C C37 4 0.0779 0.0213 0.8906 1.0
C C38 4 0.0788 0.1324 0.6331 1.0
C C39 4 0.0831 0.5548 0.0679 1.0
C C40 4 0.1133 0.0965 0.0112 1.0
C C41 4 0.1166 0.5449 0.4410 1.0
C C42 4 0.1339 0.5067 0.5015 1.0
C C43 4 0.1404 0.1250 0.5941 1.0
C C44 4 0.1430 0.0324 0.5618 1.0
C C45 4 0.1854 0.6131 0.7019 1.0
C C46 4 0.1959 0.1152 0.3060 1.0
C C47 4 0.2347 0.6950 0.2079 1.0
C C48 4 0.2389 0.7027 0.6835 1.0
C C49 4 0.2467 0.1927 0.8132 1.0
C C50 4 0.2579 0.6482 0.9196 1.0
C C51 4 0.2670 0.2026 0.3010 1.0
C C52 4 0.2724 0.5601 0.9584 1.0
C C53 4 0.2864 0.6116 0.1905 1.0
C C54 4 0.2934 0.6865 0.6416 1.0
C C55 4 0.3099 0.1103 0.8067 1.0
C C56 4 0.3196 0.6644 0.8825 1.0
C C57 4 0.3403 0.6288 0.1493 1.0
C C58 4 0.3440 0.7297 0.1243 1.0
C C59 4 0.3498 0.0127 0.4601 1.0
C C60 4 0.3536 0.1823 0.2828 1.0
C C61 4 0.3958 0.5913 0.8846 1.0
C C62 4 0.3960 0.1322 0.7887 1.0
C C63 4 0.3995 0.1977 0.0174 1.0
C C64 4 0.4115 0.5977 0.4618 1.0
C C65 4 0.4127 0.5027 0.9232 1.0
C C66 4 0.4172 0.2355 0.7770 1.0
C C67 4 0.4403 0.1342 0.0691 1.0
C C68 4 0.4492 0.6650 0.5122 1.0
C C69 4 0.4553 0.2130 0.9767 1.0
C C70 4 0.4667 0.5834 0.4204 1.0
Br Br71 4 0.3670 0.1157 0.1268 1.0
Br Br72 4 0.4802 0.6138 0.8336 1.0
N N73 4 0.2049 0.5541 0.9950 1.0
N N74 4 0.2092 0.0319 0.5242 1.0
N N75 4 0.3868 0.6765 0.5518 1.0
N N76 4 0.4028 0.7388 0.0825 1.0
O O77 4 0.0204 0.2380 0.7030 1.0
O O78 4 0.0394 0.5438 0.8232 1.0
O O79 4 0.1237 0.1864 0.1579 1.0
O O80 4 0.1357 0.6254 0.7396 1.0
O O81 4 0.1817 0.6737 0.2479 1.0
O O82 4 0.1884 0.5206 0.6785 1.0
]
|
[0.483,0.241,0.346,0.158,0.312,0.394,0.518,0.268,0.281,0.428,0.403,0.455,0.181,0.242,0.366,0.24,0.303,0.54,0.682,0.308,1.0,0.82,0.742,0.714,0.701,0.641,0.631,0.621,0.596,0.576,0.562,0.534,0.459,0.458,0.454,0.416,0.407,0.407,0.404,0.394]
|
COD
|
2217264
|
C19H15Cl2N3OS2
|
data_[H30C38S4N6Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1760]
_cell_length_b [9.1650]
_cell_length_c [14.4830]
_cell_angle_alpha [80.6000]
_cell_angle_beta [80.8200]
_cell_angle_gamma [63.9200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C19S2N3Cl2O]
_chemical_formula_sum '[H30 C38 S4 N6 Cl4 O2]'
_cell_volume [956.9417]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0026 0.0901 0.2380 1.0
H H1 2 0.0145 0.3396 0.1290 1.0
H H2 2 0.1454 0.8907 0.8262 1.0
H H3 2 0.1602 0.6323 0.1651 1.0
H H4 2 0.1652 0.0796 0.4273 1.0
H H5 2 0.1739 0.8185 0.5453 1.0
H H6 2 0.3077 0.1686 0.8390 1.0
H H7 2 0.3378 0.0377 0.3535 1.0
H H8 2 0.3398 0.4169 0.4158 1.0
H H9 2 0.3614 0.0023 0.4614 1.0
H H10 2 0.3863 0.6025 0.7226 1.0
H H11 2 0.4317 0.4598 0.2302 1.0
H H12 2 0.4336 0.7952 0.2860 1.0
H H13 2 0.4485 0.4418 0.7920 1.0
H H14 2 0.4761 0.1538 0.9569 1.0
C C15 2 0.0239 0.6911 0.9997 1.0
C C16 2 0.0437 0.9692 0.7922 1.0
C C17 2 0.0540 0.7385 0.1604 1.0
C C18 2 0.0599 0.2581 0.9129 1.0
C C19 2 0.0736 0.3032 0.0713 1.0
C C20 2 0.0851 0.3519 0.6906 1.0
C C21 2 0.1058 0.0783 0.7191 1.0
C C22 2 0.1693 0.5283 0.5764 1.0
C C23 2 0.2302 0.7622 0.4927 1.0
C C24 2 0.2435 0.6064 0.4926 1.0
C C25 2 0.2485 0.2013 0.8974 1.0
C C26 2 0.2596 0.2424 0.0542 1.0
C C27 2 0.2904 0.0041 0.4141 1.0
C C28 2 0.3011 0.8360 0.4139 1.0
C C29 2 0.3307 0.5217 0.4156 1.0
C C30 2 0.3495 0.1926 0.9676 1.0
C C31 2 0.3866 0.7473 0.3384 1.0
C C32 2 0.4056 0.5909 0.3371 1.0
C C33 2 0.4899 0.5073 0.7442 1.0
S S34 2 0.1326 0.9018 0.1292 1.0
S S35 2 0.1963 0.3287 0.5793 1.0
N N36 2 0.0359 0.4934 0.7204 1.0
N N37 2 0.0473 0.2303 0.7472 1.0
N N38 2 0.0863 0.5967 0.6515 1.0
Cl Cl39 2 0.2596 0.6230 0.9759 1.0
Cl Cl40 2 0.3873 0.2246 0.1436 1.0
O O41 2 0.2011 0.0340 0.6480 1.0
]
|
[0.292,0.295,0.273,0.33,0.265,0.261,0.132,0.601,0.387,0.256,0.227,0.291,0.134,0.478,0.554,0.173,0.243,0.326,0.478,0.455,1.0,0.529,0.387,0.349,0.211,0.209,0.203,0.2,0.195,0.194,0.19,0.188,0.183,0.181,0.18,0.175,0.162,0.159,0.149,0.137]
|
COD
|
2224278
|
C26H31AuNOPS
|
data_[P4H124Au4C104S4N4O4]
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
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6445]
_cell_length_b [12.7202]
_cell_length_c [22.9950]
_cell_angle_alpha [103.7310]
_cell_angle_beta [96.9500]
_cell_angle_gamma [98.4430]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH31AuC26SNO]
_chemical_formula_sum '[P4 H124 Au4 C104 S4 N4 O4]'
_cell_volume [2674.8098]
_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 2 0.1175 0.9212 0.3647 1.0
P P1 2 0.1236 0.1017 0.8618 1.0
H H2 2 0.0095 0.2844 0.8393 1.0
H H3 2 0.0154 0.6009 0.7351 1.0
H H4 2 0.0455 0.6611 0.8797 1.0
H H5 2 0.0571 0.5535 0.5781 1.0
H H6 2 0.0615 0.1376 0.4261 1.0
H H7 2 0.0773 0.4235 0.7949 1.0
H H8 2 0.0776 0.2847 0.1464 1.0
H H9 2 0.0784 0.7844 0.8752 1.0
H H10 2 0.0804 0.9640 0.0703 1.0
H H11 2 0.0813 0.5420 0.3641 1.0
H H12 2 0.0852 0.6589 0.6892 1.0
H H13 2 0.1031 0.1439 0.5682 1.0
H H14 2 0.1055 0.6576 0.0475 1.0
H H15 2 0.1212 0.7678 0.5870 1.0
H H16 2 0.1316 0.9016 0.9736 1.0
H H17 2 0.1423 0.4873 0.5317 1.0
H H18 2 0.1508 0.5435 0.0205 1.0
H H19 2 0.1562 0.5028 0.1906 1.0
H H20 2 0.1564 0.1221 0.7052 1.0
H H21 2 0.1571 0.6896 0.7582 1.0
H H22 2 0.1660 0.7009 0.3375 1.0
H H23 2 0.1847 0.9112 0.4910 1.0
H H24 2 0.1869 0.3557 0.0597 1.0
H H25 2 0.1952 0.6451 0.9938 1.0
H H26 2 0.1953 0.3064 0.5469 1.0
H H27 2 0.2093 0.9057 0.8009 1.0
H H28 2 0.2129 0.5380 0.6005 1.0
H H29 2 0.2282 0.4784 0.7189 1.0
H H30 2 0.2328 0.5207 0.2581 1.0
H H31 2 0.2332 0.2974 0.9626 1.0
H H32 2 0.2397 0.3663 0.4484 1.0
H H33 2 0.2796 0.4857 0.4388 1.0
H H34 2 0.3051 0.1158 0.1311 1.0
H H35 2 0.3165 0.0983 0.0614 1.0
H H36 2 0.3225 0.5083 0.2043 1.0
H H37 2 0.3326 0.7523 0.6651 1.0
H H38 2 0.3350 0.1104 0.3924 1.0
H H39 2 0.3363 0.0205 0.5749 1.0
H H40 2 0.3379 0.0270 0.7171 1.0
H H41 2 0.3396 0.5446 0.7772 1.0
H H42 2 0.3403 0.7377 0.0855 1.0
H H43 2 0.3515 0.2929 0.3679 1.0
H H44 2 0.3789 0.1808 0.8181 1.0
H H45 2 0.3857 0.1477 0.9494 1.0
H H46 2 0.3863 0.4569 0.7255 1.0
H H47 2 0.3982 0.5236 0.0370 1.0
H H48 2 0.3982 0.7581 0.4172 1.0
H H49 2 0.4006 0.4261 0.4615 1.0
H H50 2 0.4012 0.8200 0.8139 1.0
H H51 2 0.4017 0.2063 0.1094 1.0
H H52 2 0.4059 0.5074 0.3517 1.0
H H53 2 0.4153 0.8152 0.6243 1.0
H H54 2 0.4247 0.9394 0.0389 1.0
H H55 2 0.4384 0.4012 0.3075 1.0
H H56 2 0.4396 0.8644 0.6956 1.0
H H57 2 0.4400 0.6254 0.0100 1.0
H H58 2 0.4450 0.3220 0.7734 1.0
H H59 2 0.4636 0.2678 0.6099 1.0
H H60 2 0.4676 0.8324 0.3782 1.0
H H61 2 0.4758 0.5547 0.6257 1.0
H H62 2 0.4813 0.2207 0.4774 1.0
H H63 2 0.4858 0.3743 0.9246 1.0
Au Au64 2 0.0582 0.0186 0.2029 1.0
Au Au65 2 0.2144 0.8838 0.2791 1.0
C C66 2 0.0082 0.7287 0.8830 1.0
C C67 2 0.0188 0.8960 0.6035 1.0
C C68 2 0.0253 0.2319 0.0540 1.0
C C69 2 0.0258 0.8989 0.0442 1.0
C C70 2 0.0258 0.0018 0.6393 1.0
C C71 2 0.0408 0.7956 0.3820 1.0
C C72 2 0.0425 0.6054 0.3774 1.0
C C73 2 0.0555 0.8621 0.9860 1.0
C C74 2 0.0646 0.3990 0.5879 1.0
C C75 2 0.0665 0.2078 0.5829 1.0
C C76 2 0.0674 0.6690 0.7306 1.0
C C77 2 0.0834 0.1592 0.9359 1.0
C C78 2 0.0944 0.7007 0.3618 1.0
C C79 2 0.0982 0.2917 0.8262 1.0
C C80 2 0.1200 0.3048 0.5693 1.0
C C81 2 0.1245 0.5037 0.5733 1.0
C C82 2 0.1287 0.8399 0.6111 1.0
C C83 2 0.1322 0.2906 0.0336 1.0
C C84 2 0.1386 0.3739 0.7994 1.0
C C85 2 0.1452 0.2637 0.2907 1.0
C C86 2 0.1479 0.0498 0.6812 1.0
C C87 2 0.1605 0.2554 0.9755 1.0
C C88 2 0.1795 0.6229 0.0303 1.0
C C89 2 0.1889 0.2189 0.8340 1.0
C C90 2 0.2406 0.9995 0.4321 1.0
C C91 2 0.2423 0.5370 0.2195 1.0
C C92 2 0.2445 0.9743 0.4878 1.0
C C93 2 0.2499 0.8874 0.6535 1.0
C C94 2 0.2567 0.9929 0.6881 1.0
C C95 2 0.2674 0.3859 0.7786 1.0
C C96 2 0.2751 0.0354 0.8741 1.0
C C97 2 0.2828 0.9377 0.8339 1.0
C C98 2 0.2870 0.6894 0.1768 1.0
C C99 2 0.3091 0.4743 0.7473 1.0
C C100 2 0.3097 0.4154 0.4356 1.0
C C101 2 0.3114 0.6566 0.0745 1.0
C C102 2 0.3173 0.2302 0.8137 1.0
C C103 2 0.3239 0.3657 0.3710 1.0
C C104 2 0.3328 0.0924 0.4297 1.0
C C105 2 0.3342 0.0403 0.5380 1.0
C C106 2 0.3563 0.3143 0.7865 1.0
C C107 2 0.3679 0.1279 0.1024 1.0
C C108 2 0.3702 0.8241 0.6603 1.0
C C109 2 0.3873 0.0806 0.9217 1.0
C C110 2 0.3984 0.8864 0.8420 1.0
C C111 2 0.4205 0.1581 0.4805 1.0
C C112 2 0.4221 0.1353 0.5361 1.0
C C113 2 0.4262 0.6030 0.0468 1.0
C C114 2 0.4325 0.4360 0.3492 1.0
C C115 2 0.4870 0.7903 0.4073 1.0
C C116 2 0.4916 0.0716 0.1108 1.0
C C117 2 0.4994 0.9719 0.0714 1.0
S S118 2 0.2348 0.1533 0.2681 1.0
S S119 2 0.3124 0.8344 0.1920 1.0
N N120 2 0.1861 0.3508 0.3328 1.0
N N121 2 0.2885 0.6198 0.1281 1.0
O O122 2 0.0144 0.2461 0.2556 1.0
O O123 2 0.2647 0.6531 0.2274 1.0
]
|
[0.081,0.297,0.53,0.458,0.258,0.354,0.231,0.232,0.202,0.232,0.089,0.515,0.104,0.416,0.491,0.331,0.309,0.517,0.355,0.394,1.0,0.772,0.765,0.752,0.741,0.691,0.668,0.581,0.574,0.566,0.556,0.537,0.529,0.526,0.496,0.489,0.48,0.473,0.47,0.463]
|
COD
|
2022561
|
C19H14N3
|
data_[H56C76N12]
loop_
_atom_type_symbol
_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 [10.0607]
_cell_length_b [6.0918]
_cell_length_c [19.6725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19N3]
_chemical_formula_sum '[H56 C76 N12]'
_cell_volume [1130.8316]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0089 0.5378 0.8958 1.0
H H1 4 0.0254 0.1972 0.0249 1.0
H H2 4 0.0601 0.5904 0.7214 1.0
H H3 4 0.0970 0.1730 0.9256 1.0
H H4 4 0.1342 0.7133 0.1077 1.0
H H5 4 0.1733 0.0805 0.7825 1.0
H H6 4 0.2005 0.6790 0.0082 1.0
H H7 4 0.2394 0.5266 0.8969 1.0
H H8 4 0.2986 0.6862 0.2233 1.0
H H9 4 0.3198 0.7030 0.3402 1.0
H H10 4 0.3362 0.1431 0.9415 1.0
H H11 4 0.3945 0.1375 0.3627 1.0
H H12 4 0.4374 0.6330 0.0225 1.0
H H13 4 0.4968 0.6469 0.4443 1.0
C C14 4 0.0003 0.5221 0.3028 1.0
C C15 4 0.0419 0.6469 0.8726 1.0
C C16 4 0.0462 0.1855 0.1625 1.0
C C17 4 0.1211 0.1852 0.0312 1.0
C C18 4 0.1391 0.5295 0.3048 1.0
C C19 4 0.1641 0.1712 0.9722 1.0
C C20 4 0.1794 0.6405 0.8734 1.0
C C21 4 0.2219 0.1812 0.1000 1.0
C C22 4 0.2270 0.6987 0.3397 1.0
C C23 4 0.2293 0.6924 0.1139 1.0
C C24 4 0.2687 0.6743 0.0544 1.0
C C25 4 0.3080 0.1543 0.9817 1.0
C C26 4 0.3274 0.6804 0.1832 1.0
C C27 4 0.3689 0.1650 0.1111 1.0
C C28 4 0.4077 0.1543 0.0501 1.0
C C29 4 0.4100 0.6488 0.0628 1.0
C C30 4 0.4233 0.1602 0.2339 1.0
C C31 4 0.4710 0.6595 0.1922 1.0
C C32 4 0.4901 0.1471 0.3684 1.0
N N33 4 0.1898 0.1808 0.1636 1.0
N N34 4 0.2881 0.1638 0.2314 1.0
N N35 4 0.4700 0.1601 0.1793 1.0
]
|
[0.27,0.436,0.904,0.618,0.416,0.675,0.403,0.685,0.158,0.874,0.539,0.409,0.715,0.741,0.448,0.917,0.539,0.202,0.523,0.292,1.0,0.943,0.847,0.823,0.583,0.568,0.525,0.48,0.455,0.335,0.249,0.249,0.221,0.21,0.208,0.202,0.201,0.181,0.176,0.169]
|
COD
|
2209363
|
C20H20Bi2Br10N4
|
data_[Bi2H20C20Br10N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [8.5435]
_cell_length_b [10.1910]
_cell_length_c [11.3440]
_cell_angle_alpha [113.6090]
_cell_angle_beta [100.6610]
_cell_angle_gamma [99.4110]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiH10C10Br5N2]
_chemical_formula_sum '[Bi2 H20 C20 Br10 N4]'
_cell_volume [857.8745]
_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
[
Bi Bi0 2 0.4379 0.9389 0.6582 1.0
H H1 2 0.0505 0.9317 0.1224 1.0
H H2 2 0.0671 0.6757 0.2922 1.0
H H3 2 0.0733 0.1933 0.5710 1.0
H H4 2 0.1915 0.7981 0.9846 1.0
H H5 2 0.1992 0.5528 0.1807 1.0
H H6 2 0.2042 0.1797 0.8990 1.0
H H7 2 0.3084 0.6838 0.8470 1.0
H H8 2 0.3157 0.3126 0.5730 1.0
H H9 2 0.3306 0.4175 0.0368 1.0
H H10 2 0.4400 0.5471 0.7061 1.0
C C11 2 0.0006 0.8334 0.0604 1.0
C C12 2 0.0124 0.6087 0.8844 1.0
C C13 2 0.0361 0.3721 0.7090 1.0
C C14 2 0.0840 0.7533 0.9775 1.0
C C15 2 0.1018 0.5215 0.7944 1.0
C C16 2 0.1187 0.2941 0.6271 1.0
C C17 2 0.1466 0.4546 0.1197 1.0
C C18 2 0.2253 0.3740 0.0353 1.0
C C19 2 0.2575 0.5840 0.7905 1.0
C C20 2 0.3362 0.5032 0.7070 1.0
Br Br21 2 0.1439 0.8832 0.7181 1.0
Br Br22 2 0.2591 0.9933 0.4257 1.0
Br Br23 2 0.3771 0.6439 0.4725 1.0
Br Br24 2 0.3840 0.1172 0.1514 1.0
Br Br25 2 0.4994 0.2510 0.8432 1.0
N N26 2 0.1509 0.2308 0.9493 1.0
N N27 2 0.2655 0.3625 0.6272 1.0
]
|
[0.316,0.387,0.386,0.281,0.278,0.509,0.516,0.483,0.369,0.367,0.495,0.466,0.52,0.579,0.451,0.507,0.426,0.528,0.436,0.503,1.0,0.702,0.625,0.62,0.539,0.512,0.5,0.442,0.43,0.429,0.415,0.41,0.383,0.369,0.361,0.353,0.343,0.336,0.328,0.316]
|
COD
|
2220990
|
C20H19Cl2NO
|
data_[H76C80N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.2589]
_cell_length_b [6.8983]
_cell_length_c [18.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20NCl2O]
_chemical_formula_sum '[H76 C80 N4 Cl8 O4]'
_cell_volume [1825.2275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0146 0.5407 0.7271 1.0
H H1 4 0.0431 0.0740 0.5877 1.0
H H2 4 0.0719 0.5096 0.4963 1.0
H H3 4 0.0962 0.6688 0.3910 1.0
H H4 4 0.0990 0.0741 0.4550 1.0
H H5 4 0.1179 0.7136 0.5235 1.0
H H6 4 0.1573 0.6804 0.7670 1.0
H H7 4 0.1582 0.0893 0.8476 1.0
H H8 4 0.1973 0.5190 0.6330 1.0
H H9 4 0.2047 0.1478 0.0779 1.0
H H10 4 0.2272 0.1660 0.4355 1.0
H H11 4 0.3083 0.6977 0.6219 1.0
H H12 4 0.3242 0.1019 0.9335 1.0
H H13 4 0.3316 0.1164 0.6000 1.0
H H14 4 0.3478 0.0135 0.1399 1.0
H H15 4 0.3725 0.6414 0.5345 1.0
H H16 4 0.3937 0.6455 0.9165 1.0
H H17 4 0.4551 0.5776 0.1841 1.0
H H18 4 0.4830 0.1646 0.9985 1.0
C C19 4 0.0202 0.6464 0.6980 1.0
C C20 4 0.0373 0.5354 0.1148 1.0
C C21 4 0.0477 0.1235 0.4100 1.0
C C22 4 0.0578 0.2164 0.8692 1.0
C C23 4 0.1056 0.7301 0.7225 1.0
C C24 4 0.1132 0.6123 0.1802 1.0
C C25 4 0.1279 0.5827 0.5098 1.0
C C26 4 0.1449 0.5905 0.4334 1.0
C C27 4 0.1484 0.1109 0.8962 1.0
C C28 4 0.2062 0.0082 0.0850 1.0
C C29 4 0.2361 0.6870 0.4572 1.0
C C30 4 0.3004 0.5678 0.5993 1.0
C C31 4 0.3146 0.5738 0.5217 1.0
C C32 4 0.3155 0.1260 0.9824 1.0
C C33 4 0.3865 0.1223 0.5959 1.0
C C34 4 0.3938 0.2467 0.5398 1.0
C C35 4 0.4493 0.6382 0.9137 1.0
C C36 4 0.4589 0.5148 0.8598 1.0
C C37 4 0.4605 0.0057 0.6464 1.0
C C38 4 0.4768 0.2474 0.0359 1.0
N N39 4 0.2263 0.2229 0.9558 1.0
Cl Cl40 4 0.2213 0.5076 0.2103 1.0
Cl Cl41 4 0.3685 0.1418 0.3019 1.0
O O42 4 0.2454 0.6630 0.9270 1.0
]
|
[0.312,0.307,0.22,0.335,0.378,0.757,0.223,0.28,0.782,0.364,0.441,0.331,0.518,0.331,0.538,0.953,0.467,0.315,0.439,0.231,1.0,0.506,0.45,0.298,0.271,0.261,0.259,0.252,0.236,0.228,0.214,0.197,0.188,0.175,0.148,0.144,0.142,0.134,0.134,0.129]
|
COD
|
2217819
|
C21H27N7
|
data_[H108C84N28]
loop_
_atom_type_symbol
_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 [11.4940]
_cell_length_b [9.4875]
_cell_length_c [20.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27(C3N)7]
_chemical_formula_sum '[H108 C84 N28]'
_cell_volume [2121.1363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0041 0.1151 0.5675 1.0
H H1 4 0.0049 0.6426 0.4661 1.0
H H2 4 0.0687 0.6249 0.1848 1.0
H H3 4 0.0909 0.2136 0.2275 1.0
H H4 4 0.0925 0.1715 0.4726 1.0
H H5 4 0.1083 0.7142 0.5970 1.0
H H6 4 0.1336 0.5856 0.8612 1.0
H H7 4 0.1448 0.5286 0.7004 1.0
H H8 4 0.1950 0.2135 0.4394 1.0
H H9 4 0.2064 0.0804 0.9071 1.0
H H10 4 0.2222 0.2371 0.0799 1.0
H H11 4 0.2268 0.6802 0.3545 1.0
H H12 4 0.2428 0.0355 0.7215 1.0
H H13 4 0.2607 0.1977 0.8211 1.0
H H14 4 0.2672 0.1218 0.5555 1.0
H H15 4 0.2954 0.6841 0.5399 1.0
H H16 4 0.3455 0.7010 0.7535 1.0
H H17 4 0.3718 0.2469 0.1845 1.0
H H18 4 0.3850 0.5312 0.1611 1.0
H H19 4 0.3903 0.0595 0.1159 1.0
H H20 4 0.3963 0.1330 0.4865 1.0
H H21 4 0.4129 0.1213 0.3490 1.0
H H22 4 0.4368 0.6433 0.4974 1.0
H H23 4 0.4392 0.1410 0.9440 1.0
H H24 4 0.4868 0.6183 0.3907 1.0
H H25 4 0.4910 0.6595 0.9493 1.0
H H26 4 0.4974 0.1726 0.2164 1.0
C C27 4 0.0427 0.6857 0.9210 1.0
C C28 4 0.1188 0.6687 0.8817 1.0
C C29 4 0.1245 0.6055 0.4146 1.0
C C30 4 0.1371 0.6249 0.1692 1.0
C C31 4 0.1528 0.0402 0.9283 1.0
C C32 4 0.1590 0.2366 0.4757 1.0
C C33 4 0.1597 0.7149 0.1204 1.0
C C34 4 0.1626 0.1656 0.2489 1.0
C C35 4 0.1704 0.7002 0.3780 1.0
C C36 4 0.1929 0.0307 0.2338 1.0
C C37 4 0.2339 0.5369 0.1896 1.0
C C38 4 0.2533 0.2212 0.5449 1.0
C C39 4 0.2566 0.2142 0.3005 1.0
C C40 4 0.2714 0.6810 0.1129 1.0
C C41 4 0.3064 0.5005 0.7767 1.0
C C42 4 0.3356 0.7465 0.0705 1.0
C C43 4 0.3788 0.6247 0.7813 1.0
C C44 4 0.4333 0.1456 0.1119 1.0
C C45 4 0.4452 0.2055 0.5153 1.0
C C46 4 0.4508 0.2291 0.1780 1.0
C C47 4 0.4986 0.7023 0.5276 1.0
N N48 4 0.0459 0.6779 0.4409 1.0
N N49 4 0.1125 0.1199 0.9664 1.0
N N50 4 0.3160 0.5718 0.1560 1.0
N N51 4 0.3444 0.1138 0.3175 1.0
N N52 4 0.3692 0.2117 0.0471 1.0
N N53 4 0.4435 0.7160 0.0719 1.0
N N54 4 0.4870 0.6366 0.8216 1.0
]
|
[0.291,0.231,0.31,0.178,0.372,0.258,0.228,0.196,0.366,0.184,0.349,0.275,0.226,0.443,0.198,0.324,0.292,0.265,0.598,0.321,1.0,0.969,0.899,0.847,0.731,0.554,0.431,0.37,0.31,0.253,0.238,0.226,0.211,0.197,0.186,0.164,0.154,0.147,0.145,0.131]
|
COD
|
2019474
|
C18H13AuCl4N2
|
data_[H104Au8C144N16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7934]
_cell_length_b [10.7307]
_cell_length_c [23.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13AuC18(NCl2)2]
_chemical_formula_sum '[H104 Au8 C144 N16 Cl32]'
_cell_volume [3695.9998]
_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 0.0101 0.4360 0.1893 1.0
H H1 8 0.0355 0.2148 0.8195 1.0
H H2 8 0.0576 0.2767 0.9148 1.0
H H3 8 0.0717 0.2962 0.0045 1.0
H H4 8 0.0858 0.3532 0.1002 1.0
H H5 8 0.0898 0.1096 0.1599 1.0
H H6 8 0.0913 0.0518 0.0629 1.0
H H7 8 0.1109 0.2050 0.7228 1.0
H H8 8 0.1141 0.4799 0.7702 1.0
H H9 8 0.2136 0.3185 0.5737 1.0
H H10 8 0.2210 0.0912 0.2178 1.0
H H11 8 0.2220 0.0310 0.5240 1.0
H H12 8 0.2335 0.2614 0.6697 1.0
Au Au13 8 0.1712 0.0313 0.8755 1.0
C C14 8 0.0021 0.2730 0.6019 1.0
C C15 8 0.0150 0.2363 0.6588 1.0
C C16 8 0.0211 0.3294 0.0230 1.0
C C17 8 0.0294 0.3631 0.0795 1.0
C C18 8 0.0439 0.4478 0.3337 1.0
C C19 8 0.0454 0.4127 0.3925 1.0
C C20 8 0.0628 0.3438 0.5079 1.0
C C21 8 0.0750 0.3049 0.5686 1.0
C C22 8 0.1017 0.2308 0.6839 1.0
C C23 8 0.1173 0.4976 0.3096 1.0
C C24 8 0.1253 0.4265 0.4272 1.0
C C25 8 0.1435 0.0777 0.1445 1.0
C C26 8 0.1443 0.0428 0.0871 1.0
C C27 8 0.1624 0.2985 0.5951 1.0
C C28 8 0.1743 0.2632 0.6522 1.0
C C29 8 0.1997 0.4834 0.8433 1.0
C C30 8 0.2018 0.4814 0.4017 1.0
C C31 8 0.2210 0.0658 0.1787 1.0
N N32 8 0.1346 0.3927 0.4836 1.0
N N33 8 0.2199 0.0036 0.5661 1.0
Cl Cl34 8 0.0953 0.0628 0.4470 1.0
Cl Cl35 8 0.1004 0.0983 0.3097 1.0
Cl Cl36 8 0.2344 0.1665 0.9414 1.0
Cl Cl37 8 0.2470 0.3801 0.1944 1.0
]
|
[0.82,0.169,0.326,0.801,0.227,0.381,0.363,0.24,0.277,0.744,0.734,0.51,0.409,0.699,0.54,0.28,0.648,0.965,0.623,0.202,1.0,0.859,0.804,0.744,0.717,0.706,0.705,0.694,0.673,0.653,0.632,0.577,0.556,0.469,0.469,0.464,0.464,0.438,0.43,0.422]
|
COD
|
2235815
|
C29H22F2O2S
|
data_[H44C58S2O4F4]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9341]
_cell_length_b [11.4440]
_cell_length_c [15.4719]
_cell_angle_alpha [89.6110]
_cell_angle_beta [84.7380]
_cell_angle_gamma [74.9810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C29S(OF)2]
_chemical_formula_sum '[H44 C58 S2 O4 F4]'
_cell_volume [1180.6332]
_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 0.0070 0.3354 0.6021 1.0
H H1 2 0.0242 0.7144 0.6949 1.0
H H2 2 0.0621 0.1261 0.0463 1.0
H H3 2 0.0697 0.9117 0.5644 1.0
H H4 2 0.0959 0.9973 0.0870 1.0
H H5 2 0.1337 0.8119 0.2088 1.0
H H6 2 0.1367 0.2714 0.8011 1.0
H H7 2 0.1877 0.6435 0.8724 1.0
H H8 2 0.2128 0.0144 0.9982 1.0
H H9 2 0.2290 0.2591 0.4782 1.0
H H10 2 0.2577 0.4979 0.1064 1.0
H H11 2 0.2665 0.4513 0.8095 1.0
H H12 2 0.2724 0.1664 0.2544 1.0
H H13 2 0.2743 0.5383 0.3270 1.0
H H14 2 0.3002 0.1884 0.5616 1.0
H H15 2 0.3036 0.9499 0.6505 1.0
H H16 2 0.3044 0.5876 0.6236 1.0
H H17 2 0.3448 0.3060 0.0436 1.0
H H18 2 0.3654 0.8456 0.2974 1.0
H H19 2 0.4048 0.8423 0.0528 1.0
H H20 2 0.4496 0.3532 0.2521 1.0
H H21 2 0.4512 0.1812 0.4787 1.0
C C22 2 0.0107 0.4120 0.6203 1.0
C C23 2 0.0195 0.6383 0.6761 1.0
C C24 2 0.0301 0.9677 0.6101 1.0
C C25 2 0.0920 0.8681 0.2543 1.0
C C26 2 0.1099 0.0692 0.7321 1.0
C C27 2 0.1582 0.5120 0.3369 1.0
C C28 2 0.1589 0.3980 0.3083 1.0
C C29 2 0.1591 0.0508 0.0539 1.0
C C30 2 0.1654 0.9702 0.3731 1.0
C C31 2 0.1687 0.9895 0.6624 1.0
C C32 2 0.1853 0.4487 0.6041 1.0
C C33 2 0.1874 0.5622 0.6332 1.0
C C34 2 0.2171 0.5854 0.9940 1.0
C C35 2 0.2183 0.5751 0.9065 1.0
C C36 2 0.2309 0.8876 0.3069 1.0
C C37 2 0.2344 0.2085 0.8219 1.0
C C38 2 0.2540 0.0909 0.7924 1.0
C C39 2 0.2613 0.4878 0.0466 1.0
C C40 2 0.2663 0.4601 0.8692 1.0
C C41 2 0.3118 0.3735 0.0088 1.0
C C42 2 0.3140 0.3577 0.9198 1.0
C C43 2 0.3394 0.2326 0.5130 1.0
C C44 2 0.3434 0.3184 0.2652 1.0
C C45 2 0.3564 0.2346 0.8816 1.0
C C46 2 0.3756 0.2042 0.2432 1.0
C C47 2 0.4079 0.9968 0.8206 1.0
C C48 2 0.4289 0.8668 0.7988 1.0
C C49 2 0.4622 0.9749 0.1230 1.0
C C50 2 0.4896 0.8584 0.0917 1.0
S S51 2 0.4089 0.3597 0.5511 1.0
O O52 2 0.2878 0.8228 0.8146 1.0
O O53 2 0.3175 0.0724 0.0990 1.0
F F54 2 0.1681 0.6985 0.0312 1.0
F F55 2 0.3029 0.9934 0.4240 1.0
]
|
[0.254,0.311,0.26,0.21,0.231,0.213,0.284,0.297,0.287,0.296,0.253,0.285,0.235,0.178,0.341,0.479,0.304,0.329,0.2,0.309,1.0,0.639,0.493,0.443,0.43,0.366,0.331,0.305,0.305,0.29,0.285,0.271,0.255,0.227,0.221,0.21,0.203,0.188,0.175,0.167]
|
COD
|
2214696
|
C16H17NO3
|
data_[H68C64N4O12]
loop_
_atom_type_symbol
_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 [11.0449]
_cell_length_b [9.1047]
_cell_length_c [15.7750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16NO3]
_chemical_formula_sum '[H68 C64 N4 O12]'
_cell_volume [1398.1794]
_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 0.0251 0.1940 0.2164 1.0
H H1 4 0.0574 0.6834 0.5453 1.0
H H2 4 0.0785 0.6004 0.6383 1.0
H H3 4 0.1155 0.0613 0.7212 1.0
H H4 4 0.1275 0.0715 0.2800 1.0
H H5 4 0.1637 0.2374 0.3063 1.0
H H6 4 0.1854 0.0840 0.9498 1.0
H H7 4 0.1981 0.6471 0.0307 1.0
H H8 4 0.2060 0.6587 0.6300 1.0
H H9 4 0.2419 0.7211 0.3455 1.0
H H10 4 0.2612 0.0741 0.4923 1.0
H H11 4 0.4182 0.1717 0.4147 1.0
H H12 4 0.4255 0.6251 0.9272 1.0
H H13 4 0.4394 0.6000 0.2913 1.0
H H14 4 0.4428 0.1246 0.8392 1.0
H H15 4 0.4554 0.0534 0.2442 1.0
H H16 4 0.4617 0.2171 0.2158 1.0
C C17 4 0.1121 0.6780 0.6139 1.0
C C18 4 0.1203 0.1686 0.2544 1.0
C C19 4 0.1454 0.0642 0.6751 1.0
C C20 4 0.1486 0.5639 0.1288 1.0
C C21 4 0.1862 0.1960 0.6536 1.0
C C22 4 0.1939 0.5612 0.0611 1.0
C C23 4 0.2319 0.2007 0.5844 1.0
C C24 4 0.2330 0.0717 0.5393 1.0
C C25 4 0.2863 0.5786 0.4545 1.0
C C26 4 0.3045 0.7012 0.4092 1.0
C C27 4 0.3656 0.0838 0.0997 1.0
C C28 4 0.3818 0.5469 0.5511 1.0
C C29 4 0.4143 0.7070 0.9580 1.0
C C30 4 0.4702 0.1165 0.2012 1.0
C C31 4 0.4919 0.2350 0.4476 1.0
C C32 4 0.4923 0.6435 0.5974 1.0
N N33 4 0.2609 0.1660 0.0505 1.0
O O34 4 0.1041 0.6871 0.1553 1.0
O O35 4 0.1768 0.0078 0.9037 1.0
O O36 4 0.1860 0.1730 0.1959 1.0
]
|
[0.178,0.327,0.259,0.39,0.34,0.216,0.334,0.287,0.169,0.275,0.357,0.287,0.141,0.629,0.379,0.549,0.601,0.446,0.46,0.285,1.0,0.669,0.492,0.327,0.303,0.263,0.242,0.205,0.196,0.188,0.178,0.178,0.166,0.153,0.15,0.14,0.124,0.115,0.111,0.105]
|
COD
|
2008639
|
C20H22N2O2
|
data_[H88C80N8O8]
loop_
_atom_type_symbol
_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 [10.9980]
_cell_length_b [11.5130]
_cell_length_c [14.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C10NO]
_chemical_formula_sum '[H88 C80 N8 O8]'
_cell_volume [1831.4313]
_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 0.0046 0.1072 0.5816 1.0
H H1 4 0.0091 0.4053 0.3290 1.0
H H2 4 0.0126 0.8168 0.8023 1.0
H H3 4 0.0174 0.6475 0.5881 1.0
H H4 4 0.0211 0.9398 0.3411 1.0
H H5 4 0.0218 0.9811 0.7115 1.0
H H6 4 0.0480 0.3277 0.4130 1.0
H H7 4 0.0527 0.4634 0.4212 1.0
H H8 4 0.0689 0.5037 0.7071 1.0
H H9 4 0.0933 0.3113 0.9515 1.0
H H10 4 0.1257 0.1158 0.1929 1.0
H H11 4 0.1378 0.2493 0.2122 1.0
H H12 4 0.1736 0.1990 0.1153 1.0
H H13 4 0.1821 0.7463 0.2408 1.0
H H14 4 0.1847 0.4704 0.1792 1.0
H H15 4 0.1864 0.9827 0.5407 1.0
H H16 4 0.1989 0.9424 0.4375 1.0
H H17 4 0.2012 0.6317 0.9363 1.0
H H18 4 0.2042 0.4325 0.5694 1.0
H H19 4 0.2053 0.1786 0.4923 1.0
H H20 4 0.2109 0.0895 0.7029 1.0
H H21 4 0.2384 0.6364 0.3660 1.0
C C22 4 0.0092 0.3990 0.3952 1.0
C C23 4 0.0162 0.9924 0.7778 1.0
C C24 4 0.0228 0.4796 0.1140 1.0
C C25 4 0.0333 0.5783 0.9710 1.0
C C26 4 0.0355 0.0204 0.4638 1.0
C C27 4 0.0506 0.1680 0.8773 1.0
C C28 4 0.0611 0.8816 0.8263 1.0
C C29 4 0.0847 0.1002 0.8030 1.0
C C30 4 0.1169 0.2666 0.9010 1.0
C C31 4 0.1274 0.8913 0.9785 1.0
C C32 4 0.1466 0.4977 0.1260 1.0
C C33 4 0.1564 0.5944 0.9820 1.0
C C34 4 0.1704 0.0047 0.4771 1.0
C C35 4 0.1730 0.1841 0.1806 1.0
C C36 4 0.1861 0.1341 0.7531 1.0
C C37 4 0.1918 0.8557 0.8046 1.0
C C38 4 0.2130 0.5551 0.0607 1.0
C C39 4 0.2170 0.2979 0.8500 1.0
C C40 4 0.2403 0.1166 0.4543 1.0
C C41 4 0.2491 0.7679 0.2760 1.0
N N42 4 0.0373 0.8892 0.9255 1.0
N N43 4 0.2196 0.1475 0.3583 1.0
O O44 4 0.1132 0.8997 0.0716 1.0
O O45 4 0.2045 0.8334 0.7125 1.0
]
|
[0.266,0.192,0.273,0.219,0.248,0.222,0.281,0.282,0.345,0.315,0.171,0.45,0.258,0.362,0.477,0.306,0.239,0.503,0.344,0.352,1.0,0.527,0.395,0.334,0.304,0.291,0.221,0.187,0.171,0.164,0.147,0.144,0.14,0.138,0.135,0.127,0.118,0.112,0.112,0.111]
|
COD
|
2219612
|
C7H10ClNO3
|
data_[H80C56N8Cl8O24]
loop_
_atom_type_symbol
_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 [23.0940]
_cell_length_b [4.7833]
_cell_length_c [16.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C7NClO3]
_chemical_formula_sum '[H80 C56 N8 Cl8 O24]'
_cell_volume [1808.8259]
_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 0.0245 0.2980 0.3628 1.0
H H1 8 0.0399 0.2680 0.9423 1.0
H H2 8 0.0582 0.0520 0.2493 1.0
H H3 8 0.0724 0.4660 0.9996 1.0
H H4 8 0.0991 0.1980 0.9684 1.0
H H5 8 0.1511 0.1330 0.2061 1.0
H H6 8 0.1584 0.3080 0.5892 1.0
H H7 8 0.1945 0.2230 0.5410 1.0
H H8 8 0.2113 0.4520 0.2717 1.0
H H9 8 0.2381 0.4220 0.1115 1.0
C C10 8 0.0616 0.3269 0.3439 1.0
C C11 8 0.0816 0.1841 0.2771 1.0
C C12 8 0.0973 0.4812 0.8835 1.0
C C13 8 0.1371 0.2318 0.2502 1.0
C C14 8 0.1533 0.4301 0.8578 1.0
C C15 8 0.1726 0.4219 0.2901 1.0
C C16 8 0.1920 0.2219 0.8990 1.0
N N17 8 0.0744 0.3383 0.9547 1.0
Cl Cl18 8 0.0563 0.1898 0.5833 1.0
O O19 8 0.1771 0.0764 0.9556 1.0
O O20 8 0.1891 0.3310 0.5756 1.0
O O21 8 0.2433 0.2072 0.8680 1.0
]
|
[0.306,0.279,0.713,0.697,0.364,0.986,0.961,0.445,0.17,0.925,0.723,0.241,0.347,0.664,0.494,0.781,0.736,0.647,0.444,0.687,1.0,0.837,0.7,0.586,0.546,0.542,0.406,0.336,0.313,0.279,0.26,0.256,0.23,0.226,0.217,0.209,0.204,0.166,0.165,0.162]
|
COD
|
2202451
|
C36H72N4S8Zn2
|
data_[Zn8H288C144S32N16]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0360]
_cell_length_b [16.6040]
_cell_length_c [18.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH36C18(S2N)2]
_chemical_formula_sum '[Zn8 H288 C144 S32 N16]'
_cell_volume [4902.8935]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2136 0.5765 0.9051 1.0
Zn Zn1 4 0.2941 0.5822 0.1003 1.0
H H2 4 0.0025 0.0320 0.6470 1.0
H H3 4 0.0096 0.1422 0.5767 1.0
H H4 4 0.0158 0.2344 0.9619 0.6
H H5 4 0.0204 0.2208 0.7396 1.0
H H6 4 0.0259 0.2281 0.8263 1.0
H H7 4 0.0280 0.0336 0.7816 1.0
H H8 4 0.0386 0.2259 0.0719 0.4
H H9 4 0.0435 0.2194 0.0787 0.6
H H10 4 0.0437 0.1297 0.4987 1.0
H H11 4 0.0448 0.1400 0.2304 1.0
H H12 4 0.0486 0.1316 0.3168 1.0
H H13 4 0.0503 0.6438 0.5950 1.0
H H14 4 0.0644 0.5430 0.1436 1.0
H H15 4 0.0827 0.1631 0.9606 0.6
H H16 4 0.0854 0.2252 0.9998 0.4
H H17 4 0.0867 0.6554 0.4764 1.0
H H18 4 0.0902 0.5415 0.2783 1.0
H H19 4 0.0917 0.5776 0.6500 1.0
H H20 4 0.0956 0.6887 0.1831 1.0
H H21 4 0.1012 0.6964 0.2696 1.0
H H22 4 0.1021 0.5278 0.5290 1.0
H H23 4 0.1109 0.2458 0.4487 0.6
H H24 4 0.1125 0.1091 0.7074 1.0
H H25 4 0.1197 0.0298 0.8880 1.0
H H26 4 0.1197 0.1091 0.0453 0.4
H H27 4 0.1262 0.1409 0.1273 0.4
H H28 4 0.1365 0.1871 0.0707 0.6
H H29 4 0.1376 0.1097 0.8433 1.0
H H30 4 0.1478 0.1853 0.6236 1.0
H H31 4 0.1635 0.7275 0.6134 1.0
H H32 4 0.1664 0.2247 0.2452 1.0
H H33 4 0.1684 0.6141 0.4489 1.0
H H34 4 0.1721 0.2067 0.3306 1.0
H H35 4 0.1745 0.0339 0.7039 1.0
H H36 4 0.1776 0.1780 0.5432 1.0
H H37 4 0.1777 0.6810 0.5115 1.0
H H38 4 0.1849 0.1352 0.2745 1.0
H H39 4 0.1959 0.5500 0.5614 1.0
H H40 4 0.1987 0.0337 0.8409 1.0
H H41 4 0.1991 0.1609 0.0763 0.4
H H42 4 0.2215 0.6572 0.6505 1.0
H H43 4 0.2599 0.1705 0.9813 1.0
H H44 4 0.2909 0.6870 0.3448 1.0
H H45 4 0.2972 0.0647 0.1704 1.0
H H46 4 0.3027 0.1453 0.9097 1.0
H H47 4 0.3099 0.1804 0.4799 1.0
H H48 4 0.3125 0.6279 0.4583 1.0
H H49 4 0.3131 0.1083 0.7538 1.0
H H50 4 0.3233 0.0591 0.3093 1.0
H H51 4 0.3255 0.1709 0.6898 1.0
H H52 4 0.3294 0.2015 0.7721 1.0
H H53 4 0.3300 0.1017 0.9853 1.0
H H54 4 0.3362 0.2029 0.4008 1.0
H H55 4 0.3464 0.7382 0.8749 1.0
H H56 4 0.3536 0.1444 0.1729 1.0
H H57 4 0.3762 0.0697 0.1235 1.0
H H58 4 0.3775 0.6942 0.4925 1.0
H H59 4 0.3835 0.1361 0.3095 1.0
H H60 4 0.3905 0.5276 0.4996 1.0
H H61 4 0.3928 0.2172 0.0322 1.0
H H62 4 0.4035 0.6776 0.7138 1.0
H H63 4 0.4059 0.6581 0.7987 1.0
H H64 4 0.4089 0.5088 0.7297 1.0
H H65 4 0.4098 0.6005 0.3654 1.0
H H66 4 0.4258 0.5929 0.5582 1.0
H H67 4 0.4299 0.1984 0.9567 1.0
H H68 4 0.4374 0.5189 0.8627 1.0
H H69 4 0.4502 0.0956 0.7177 1.0
H H70 4 0.4507 0.1442 0.5164 1.0
H H71 4 0.4541 0.1262 0.8000 1.0
H H72 4 0.4650 0.6759 0.3964 1.0
H H73 4 0.4683 0.0687 0.2294 1.0
H H74 4 0.4690 0.2290 0.6783 1.0
H H75 4 0.4733 0.2405 0.2606 1.0
H H76 4 0.4760 0.5742 0.4890 1.0
H H77 4 0.4763 0.1659 0.4370 1.0
H H78 4 0.4957 0.0593 0.3647 1.0
C C79 4 0.0091 0.2432 0.2803 1.0
C C80 4 0.0595 0.1277 0.5516 1.0
C C81 4 0.0610 0.1681 0.2767 1.0
C C82 4 0.0615 0.0165 0.6426 1.0
C C83 4 0.0743 0.2192 0.9746 0.6
C C84 4 0.0846 0.7250 0.2236 1.0
C C85 4 0.0872 0.0180 0.7781 1.0
C C86 4 0.0946 0.2283 0.0534 1.0
C C87 4 0.1037 0.6173 0.6123 1.0
C C88 4 0.1155 0.0495 0.7076 1.0
C C89 4 0.1264 0.0006 0.5280 1.0
C C90 4 0.1290 0.1890 0.5712 1.0
C C91 4 0.1386 0.1535 0.0776 0.4
C C92 4 0.1396 0.5722 0.5470 1.0
C C93 4 0.1405 0.0507 0.8433 1.0
C C94 4 0.1434 0.6361 0.4912 1.0
C C95 4 0.1544 0.1852 0.2823 1.0
C C96 4 0.1602 0.6594 0.7788 1.0
C C97 4 0.1639 0.6794 0.6451 1.0
C C98 4 0.3120 0.1528 0.9624 1.0
C C99 4 0.3428 0.1569 0.7404 1.0
C C100 4 0.3473 0.6778 0.2192 1.0
C C101 4 0.3479 0.7104 0.3479 1.0
C C102 4 0.3543 0.0855 0.1692 1.0
C C103 4 0.3561 0.2012 0.4531 1.0
C C104 4 0.3725 0.6428 0.4652 1.0
C C105 4 0.3752 0.0098 0.4820 1.0
C C106 4 0.3788 0.2154 0.9790 1.0
C C107 4 0.3818 0.0766 0.3058 1.0
C C108 4 0.4078 0.6530 0.3905 1.0
C C109 4 0.4099 0.0507 0.2328 1.0
C C110 4 0.4198 0.6993 0.7629 1.0
C C111 4 0.4202 0.5790 0.5065 1.0
C C112 4 0.4305 0.1448 0.4642 1.0
C C113 4 0.4371 0.1414 0.7490 1.0
C C114 4 0.4376 0.0404 0.3679 1.0
C C115 4 0.4865 0.2138 0.7292 1.0
S S116 4 0.1394 0.6915 0.8640 1.0
S S117 4 0.1496 0.0379 0.4452 1.0
S S118 4 0.1543 0.5993 0.0501 1.0
S S119 4 0.2163 0.5714 0.7735 1.0
S S120 4 0.2928 0.5906 0.2318 1.0
S S121 4 0.3513 0.0389 0.5671 1.0
S S122 4 0.3543 0.5893 0.9544 1.0
S S123 4 0.3696 0.7001 0.1313 1.0
N N124 4 0.0861 0.0451 0.5724 1.0
N N125 4 0.1360 0.7024 0.7199 1.0
N N126 4 0.3705 0.7273 0.2738 1.0
N N127 4 0.4115 0.0613 0.4403 1.0
]
|
[0.393,0.323,0.511,0.384,0.426,0.403,0.525,0.226,0.602,0.303,0.383,0.526,0.611,0.314,0.498,0.295,0.498,0.491,0.649,0.545,1.0,0.988,0.9,0.842,0.777,0.731,0.689,0.676,0.65,0.628,0.6,0.598,0.598,0.539,0.516,0.508,0.498,0.487,0.487,0.468]
|
COD
|
2221281
|
C27H27N3O13Zn
|
data_[Zn4H108C108N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6083]
_cell_length_b [18.9681]
_cell_length_c [17.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH27C27N3O13]
_chemical_formula_sum '[Zn4 H108 C108 N12 O52]'
_cell_volume [2817.0383]
_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 0.2027 0.5939 0.2010 1.0
H H1 4 0.0251 0.6257 0.5644 1.0
H H2 4 0.0436 0.7148 0.2896 1.0
H H3 4 0.0940 0.5438 0.9003 1.0
H H4 4 0.1010 0.5493 0.6920 1.0
H H5 4 0.1269 0.1176 0.6650 1.0
H H6 4 0.1320 0.1310 0.8190 1.0
H H7 4 0.1590 0.1967 0.8440 1.0
H H8 4 0.1636 0.1338 0.2391 1.0
H H9 4 0.1809 0.0565 0.0257 1.0
H H10 4 0.2037 0.1862 0.5781 1.0
H H11 4 0.2110 0.5417 0.7710 1.0
H H12 4 0.2214 0.6952 0.7887 1.0
H H13 4 0.2305 0.7160 0.5801 1.0
H H14 4 0.2767 0.0606 0.1759 1.0
H H15 4 0.3220 0.0160 0.4210 1.0
H H16 4 0.3290 0.1820 0.7920 1.0
H H17 4 0.3572 0.5401 0.5057 1.0
H H18 4 0.3723 0.1928 0.0236 1.0
H H19 4 0.3790 0.5602 0.7090 1.0
H H20 4 0.4190 0.2390 0.7210 1.0
H H21 4 0.4235 0.0086 0.3945 1.0
H H22 4 0.4369 0.1219 0.9330 1.0
H H23 4 0.4393 0.6979 0.0931 1.0
H H24 4 0.4427 0.6305 0.8731 1.0
H H25 4 0.4455 0.1329 0.4747 1.0
H H26 4 0.4600 0.1440 0.7900 1.0
H H27 4 0.4870 0.0327 0.7550 1.0
C C28 4 0.0034 0.6757 0.3764 1.0
C C29 4 0.0114 0.1278 0.9964 1.0
C C30 4 0.0337 0.1478 0.4635 1.0
C C31 4 0.0592 0.5704 0.9345 1.0
C C32 4 0.0625 0.6741 0.4682 1.0
C C33 4 0.0645 0.1898 0.3984 1.0
C C34 4 0.0703 0.1148 0.6037 1.0
C C35 4 0.1172 0.1549 0.5527 1.0
C C36 4 0.1244 0.1328 0.1780 1.0
C C37 4 0.1330 0.0872 0.0497 1.0
C C38 4 0.1362 0.5661 0.0242 1.0
C C39 4 0.1724 0.5109 0.3302 1.0
C C40 4 0.1904 0.0895 0.1402 1.0
C C41 4 0.1905 0.7165 0.5190 1.0
C C42 4 0.1974 0.7396 0.8899 1.0
C C43 4 0.2607 0.7405 0.9822 1.0
C C44 4 0.2656 0.6971 0.8500 1.0
C C45 4 0.2807 0.5212 0.0777 1.0
C C46 4 0.3037 0.5631 0.3801 1.0
C C47 4 0.3845 0.5688 0.4699 1.0
C C48 4 0.3957 0.6986 0.0318 1.0
C C49 4 0.3958 0.6586 0.9001 1.0
C C50 4 0.4553 0.6517 0.3637 1.0
C C51 4 0.4557 0.1598 0.0472 1.0
C C52 4 0.4627 0.6596 0.9918 1.0
C C53 4 0.4720 0.6945 0.2956 1.0
C C54 4 0.4941 0.1175 0.9941 1.0
N N55 4 0.0733 0.7186 0.3423 1.0
N N56 4 0.0877 0.6038 0.0722 1.0
N N57 4 0.3400 0.6045 0.3300 1.0
O O58 4 0.0254 0.6757 0.1809 1.0
O O59 4 0.1093 0.5160 0.2485 1.0
O O60 4 0.1390 0.0326 0.8728 1.0
O O61 4 0.1543 0.1713 0.8066 1.0
O O62 4 0.1694 0.2345 0.4263 1.0
O O63 4 0.1893 0.5636 0.7237 1.0
O O64 4 0.3310 0.5248 0.1590 1.0
O O65 4 0.3314 0.0170 0.3744 1.0
O O66 4 0.3384 0.0139 0.5393 1.0
O O67 4 0.3786 0.6854 0.2191 1.0
O O68 4 0.4146 0.2396 0.1753 1.0
O O69 4 0.4148 0.1830 0.7892 1.0
O O70 4 0.4597 0.5582 0.7046 1.0
]
|
[0.317,0.347,0.648,0.382,0.476,0.612,0.439,0.283,0.126,0.137,0.28,0.434,0.25,0.525,0.557,0.479,0.32,0.26,0.714,0.442,1.0,0.947,0.369,0.363,0.304,0.29,0.28,0.225,0.214,0.193,0.184,0.18,0.178,0.177,0.173,0.17,0.157,0.156,0.153,0.153]
|
COD
|
1545492
|
C18H8F26N2S3
|
data_[H32C72S12N8F104.0]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [41.0140]
_cell_length_b [5.7338]
_cell_length_c [11.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C18S3(NF13)2]
_chemical_formula_sum '[H32 C72 S12 N8 F104.0]'
_cell_volume [2785.3811]
_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 0.0356 0.0381 0.9894 1.0
H H1 8 0.0636 0.0022 0.0903 1.0
H H2 8 0.0670 0.1765 0.3646 1.0
H H3 8 0.0945 0.2248 0.4650 1.0
C C4 8 0.0146 0.2812 0.6679 1.0
C C5 8 0.0530 0.0683 0.5207 1.0
C C6 8 0.0781 0.1099 0.4343 1.0
C C7 8 0.0953 0.1119 0.9054 1.0
C C8 8 0.1239 0.0701 0.8303 1.0
C C9 8 0.1396 0.2884 0.7802 1.0
C C10 8 0.1720 0.2467 0.7252 1.0
C C11 8 0.1872 0.4614 0.6714 1.0
C C12 8 0.2177 0.4199 0.6079 1.0
S S13 8 0.0360 0.3518 0.5511 1.0
S S14 4 0.0000 0.4961 0.2500 1.0
N N15 8 0.0086 0.0709 0.7014 1.0
F F16 8 0.1647 0.4890 0.0816 0.45
F F17 8 0.1907 0.3689 0.2408 0.45
F F18 8 0.2178 0.2330 0.5470 0.45
F F19 8 0.2288 0.4280 0.0679 0.45
F F20 8 0.2417 0.3720 0.6932 0.45
F F21 8 0.0742 0.2646 0.8512 1.0
F F22 8 0.1075 0.2220 0.0003 1.0
F F23 8 0.1135 0.0721 0.2451 1.0
F F24 8 0.1177 0.3720 0.6984 1.0
F F25 8 0.1440 0.4522 0.8594 1.0
F F26 8 0.1473 0.0471 0.3943 1.0
F F27 8 0.1653 0.4229 0.1052 0.55
F F28 8 0.1673 0.0802 0.6474 1.0
F F29 8 0.1945 0.1710 0.8068 1.0
F F30 8 0.1973 0.3900 0.2579 0.55
F F31 8 0.2074 0.3138 0.5105 0.55
F F32 8 0.2295 0.3600 0.0725 0.55
F F33 8 0.2399 0.3030 0.6638 0.55
]
|
[0.956,0.206,0.754,0.229,0.193,0.497,0.967,0.986,0.096,0.467,0.693,0.206,0.756,0.747,0.821,0.377,0.845,0.377,0.504,0.846,1.0,0.819,0.567,0.536,0.478,0.468,0.402,0.386,0.347,0.322,0.301,0.289,0.287,0.267,0.252,0.223,0.198,0.196,0.185,0.18]
|
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