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
|
2021535
|
C34H28Cl4CuN6O4
|
data_[Cu2H56C68N12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6526]
_cell_length_b [7.5494]
_cell_length_c [31.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH28C34N6(ClO)4]
_chemical_formula_sum '[Cu2 H56 C68 N12 Cl8 O8]'
_cell_volume [1784.2891]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0073 0.0016 0.0838 1.0
H H2 4 0.0327 0.1651 0.3723 1.0
H H3 4 0.0395 0.0422 0.5779 1.0
H H4 4 0.0827 0.1568 0.0576 1.0
H H5 4 0.1865 0.0776 0.3164 1.0
H H6 4 0.1894 0.1397 0.7228 1.0
H H7 4 0.2188 0.0489 0.8831 1.0
H H8 4 0.2439 0.5844 0.0134 1.0
H H9 4 0.2637 0.1730 0.4713 1.0
H H10 4 0.2693 0.7109 0.8106 1.0
H H11 4 0.3536 0.7381 0.7053 1.0
H H12 4 0.4112 0.5517 0.0836 1.0
H H13 4 0.4637 0.7463 0.9161 1.0
H H14 4 0.4712 0.2463 0.7285 1.0
C C15 4 0.0205 0.6151 0.4299 1.0
C C16 4 0.0229 0.5779 0.8996 1.0
C C17 4 0.0659 0.0474 0.3698 1.0
C C18 4 0.0700 0.7455 0.3968 1.0
C C19 4 0.1577 0.5047 0.8367 1.0
C C20 4 0.1682 0.6963 0.3630 1.0
C C21 4 0.1742 0.5941 0.4654 1.0
C C22 4 0.1957 0.0670 0.7853 1.0
C C23 4 0.2074 0.6775 0.8335 1.0
C C24 4 0.2596 0.1360 0.7492 1.0
C C25 4 0.2953 0.0473 0.8250 1.0
C C26 4 0.3167 0.1555 0.4994 1.0
C C27 4 0.3969 0.0303 0.5611 1.0
C C28 4 0.4270 0.1985 0.7527 1.0
C C29 4 0.4653 0.1140 0.8272 1.0
C C30 4 0.4659 0.1946 0.5610 1.0
C C31 4 0.4669 0.6918 0.7080 1.0
N N32 4 0.2264 0.5194 0.3612 1.0
N N33 4 0.3026 0.0085 0.5220 1.0
N N34 4 0.4157 0.2264 0.0218 1.0
Cl Cl35 4 0.0262 0.5077 0.7189 1.0
Cl Cl36 4 0.3990 0.5993 0.6238 1.0
O O37 4 0.1764 0.6699 0.5001 1.0
O O38 4 0.3017 0.0035 0.9545 1.0
]
|
[0.145,0.301,0.26,0.182,0.269,0.269,0.418,0.341,0.305,0.326,0.326,0.296,0.443,0.136,0.42,0.437,0.552,0.256,0.216,0.265,1.0,0.926,0.543,0.519,0.504,0.46,0.444,0.433,0.398,0.383,0.374,0.365,0.347,0.332,0.325,0.31,0.299,0.296,0.295,0.281]
|
COD
|
2232930
|
C82H70Ag4F6N2O8P6
|
data_[Ag8P12H140C164N4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7240]
_cell_length_b [14.7770]
_cell_length_c [24.5340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2P3H35C41NO4F3]
_chemical_formula_sum '[Ag8 P12 H140 C164 N4 O16 F12]'
_cell_volume [4094.1425]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3104 0.5868 0.4734 1.0
Ag Ag1 4 0.4544 0.0783 0.9123 1.0
P P2 4 0.2510 0.7177 0.5147 1.0
P P3 4 0.4018 0.1099 0.0376 1.0
P P4 4 0.4750 0.7156 0.6164 1.0
H H5 4 0.0012 0.5364 0.8573 1.0
H H6 4 0.0124 0.7078 0.1414 1.0
H H7 4 0.0357 0.0443 0.9228 1.0
H H8 4 0.0416 0.1303 0.0932 1.0
H H9 4 0.0502 0.6756 0.8289 1.0
H H10 4 0.0705 0.0070 0.4492 1.0
H H11 4 0.0838 0.1565 0.8688 1.0
H H12 4 0.1073 0.5710 0.5296 1.0
H H13 4 0.1228 0.2098 0.2921 1.0
H H14 4 0.1301 0.1337 0.1878 1.0
H H15 4 0.1434 0.0567 0.3024 1.0
H H16 4 0.1542 0.1158 0.0295 1.0
H H17 4 0.1569 0.6805 0.0951 1.0
H H18 4 0.1570 0.7221 0.3954 1.0
H H19 4 0.1808 0.5916 0.0162 1.0
H H20 4 0.2448 0.5676 0.7252 1.0
H H21 4 0.2516 0.6826 0.7873 1.0
H H22 4 0.2623 0.1381 0.6999 1.0
H H23 4 0.2683 0.2443 0.9638 1.0
H H24 4 0.2737 0.0977 0.4607 1.0
H H25 4 0.2834 0.1956 0.8271 1.0
H H26 4 0.3185 0.1823 0.6551 1.0
H H27 4 0.3266 0.5058 0.8416 1.0
H H28 4 0.3309 0.1208 0.2210 1.0
H H29 4 0.3368 0.6710 0.0803 1.0
H H30 4 0.3442 0.6863 0.2778 1.0
H H31 4 0.3453 0.5792 0.6556 1.0
H H32 4 0.3979 0.1266 0.7055 1.0
H H33 4 0.4157 0.6873 0.0389 1.0
H H34 4 0.4207 0.0212 0.5242 1.0
H H35 4 0.4256 0.5964 0.9179 1.0
H H36 4 0.4317 0.7470 0.4100 1.0
H H37 4 0.4392 0.6687 0.2071 1.0
H H38 4 0.4471 0.1042 0.1587 1.0
H H39 4 0.4897 0.0872 0.3770 1.0
C C40 4 0.0022 0.6001 0.5803 1.0
C C41 4 0.0253 0.1665 0.8873 1.0
C C42 4 0.0314 0.7477 0.6185 1.0
C C43 4 0.0474 0.5760 0.8837 1.0
C C44 4 0.0747 0.6594 0.8669 1.0
C C45 4 0.0873 0.5508 0.9384 1.0
C C46 4 0.0880 0.6165 0.5518 1.0
C C47 4 0.1174 0.7357 0.0905 1.0
C C48 4 0.1202 0.5357 0.2813 1.0
C C49 4 0.1235 0.1255 0.1063 1.0
C C50 4 0.1395 0.7208 0.9069 1.0
C C51 4 0.1446 0.6985 0.5557 1.0
C C52 4 0.1531 0.6101 0.9787 1.0
C C53 4 0.1761 0.1272 0.1625 1.0
C C54 4 0.1775 0.6966 0.9632 1.0
C C55 4 0.1911 0.1165 0.0682 1.0
C C56 4 0.1965 0.1852 0.3098 1.0
C C57 4 0.2091 0.0940 0.3152 1.0
C C58 4 0.2106 0.5221 0.3381 1.0
C C59 4 0.2861 0.6202 0.7221 1.0
C C60 4 0.2886 0.6888 0.7584 1.0
C C61 4 0.2927 0.2420 0.3304 1.0
C C62 4 0.2954 0.0463 0.6442 1.0
C C63 4 0.2956 0.1196 0.1822 1.0
C C64 4 0.3129 0.1088 0.0872 1.0
C C65 4 0.3180 0.0568 0.3393 1.0
C C66 4 0.3208 0.1310 0.6793 1.0
C C67 4 0.3288 0.2240 0.4887 1.0
C C68 4 0.3321 0.1294 0.4869 1.0
C C69 4 0.3442 0.7338 0.2529 1.0
C C70 4 0.3454 0.6276 0.6798 1.0
C C71 4 0.3654 0.1099 0.1449 1.0
C C72 4 0.3714 0.7175 0.0618 1.0
C C73 4 0.4021 0.7232 0.2106 1.0
C C74 4 0.4036 0.2051 0.3562 1.0
C C75 4 0.4046 0.7068 0.6740 1.0
C C76 4 0.4161 0.1126 0.3603 1.0
C C77 4 0.4175 0.2297 0.0284 1.0
C C78 4 0.4214 0.0841 0.5238 1.0
C C79 4 0.4892 0.6286 0.9402 1.0
C C80 4 0.4914 0.7227 0.9363 1.0
N N81 4 0.2787 0.5182 0.1215 1.0
O O82 4 0.1905 0.5629 0.3771 1.0
O O83 4 0.2893 0.0294 0.8348 1.0
O O84 4 0.3340 0.0685 0.9824 1.0
O O85 4 0.4776 0.5716 0.4341 1.0
F F86 4 0.0299 0.0157 0.7744 1.0
F F87 4 0.0739 0.6197 0.2749 1.0
F F88 4 0.1565 0.5317 0.2368 1.0
]
|
[0.311,0.273,0.264,0.405,0.368,0.344,0.25,0.229,0.338,0.414,0.386,0.635,0.407,0.401,0.391,0.393,0.357,0.419,0.575,0.315,1.0,0.963,0.96,0.919,0.695,0.668,0.49,0.489,0.47,0.462,0.458,0.433,0.407,0.405,0.391,0.388,0.375,0.373,0.369,0.366]
|
COD
|
2230275
|
C13H14ClN5O
|
data_[H56C52N20Cl4O4]
loop_
_atom_type_symbol
_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 [6.9327]
_cell_length_b [17.6130]
_cell_length_c [11.4883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13N5ClO]
_chemical_formula_sum '[H56 C52 N20 Cl4 O4]'
_cell_volume [1343.6906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0110 0.6673 0.8534 1.0
H H1 4 0.0446 0.5109 0.8853 1.0
H H2 4 0.1143 0.0093 0.2677 1.0
H H3 4 0.1674 0.1522 0.2714 1.0
H H4 4 0.1953 0.6187 0.0388 1.0
H H5 4 0.2630 0.5358 0.8785 1.0
H H6 4 0.2942 0.0600 0.7953 1.0
H H7 4 0.3250 0.1973 0.8724 1.0
H H8 4 0.3367 0.5132 0.3814 1.0
H H9 4 0.3690 0.6491 0.2405 1.0
H H10 4 0.3720 0.5011 0.1665 1.0
H H11 4 0.4448 0.6565 0.7655 1.0
H H12 4 0.4792 0.5338 0.6403 1.0
H H13 4 0.4942 0.6416 0.4469 1.0
C C14 4 0.0517 0.7004 0.9213 1.0
C C15 4 0.0593 0.6855 0.5059 1.0
C C16 4 0.1592 0.0036 0.3563 1.0
C C17 4 0.1621 0.6712 0.0300 1.0
C C18 4 0.2249 0.7219 0.1287 1.0
C C19 4 0.2305 0.1423 0.3550 1.0
C C20 4 0.3293 0.1946 0.4429 1.0
C C21 4 0.3707 0.2268 0.9442 1.0
C C22 4 0.3829 0.0161 0.8221 1.0
C C23 4 0.3970 0.1517 0.5518 1.0
C C24 4 0.4508 0.7380 0.3398 1.0
C C25 4 0.4778 0.1944 0.0511 1.0
C C26 4 0.4909 0.6854 0.8380 1.0
N N27 4 0.0027 0.2254 0.0945 1.0
N N28 4 0.1676 0.7048 0.6166 1.0
N N29 4 0.2419 0.0753 0.4118 1.0
N N30 4 0.3417 0.0778 0.5324 1.0
N N31 4 0.3442 0.6963 0.2369 1.0
Cl Cl32 4 0.0095 0.0896 0.0088 1.0
O O33 4 0.3787 0.5302 0.2211 1.0
]
|
[0.186,0.509,0.112,0.225,0.598,0.44,0.629,0.987,0.345,0.186,0.552,0.379,0.319,0.343,0.643,0.336,0.757,0.428,0.306,0.661,1.0,0.811,0.799,0.743,0.582,0.514,0.478,0.423,0.42,0.401,0.398,0.395,0.367,0.354,0.33,0.319,0.312,0.296,0.295,0.294]
|
COD
|
2204379
|
C15H13Cl2NO4
|
data_[H104C120N8Cl16O32]
loop_
_atom_type_symbol
_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 [25.8400]
_cell_length_b [7.0633]
_cell_length_c [17.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C15N(ClO2)2]
_chemical_formula_sum '[H104 C120 N8 Cl16 O32]'
_cell_volume [2955.8944]
_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 0.0346 0.2200 0.2150 1.0
H H1 8 0.0614 0.3506 0.7717 1.0
H H2 8 0.0931 0.2847 0.8621 1.0
H H3 8 0.0981 0.0370 0.7873 1.0
H H4 8 0.1051 0.1480 0.7214 1.0
H H5 8 0.1225 0.4196 0.3361 1.0
H H6 8 0.1399 0.4949 0.7636 1.0
H H7 8 0.1663 0.1543 0.2483 1.0
H H8 8 0.1804 0.4708 0.6147 1.0
H H9 8 0.1896 0.4111 0.9334 1.0
H H10 8 0.2088 0.2420 0.0827 1.0
H H11 8 0.2183 0.4876 0.3768 1.0
H H12 8 0.2420 0.2649 0.7011 1.0
C C13 8 0.0074 0.2273 0.0998 1.0
C C14 8 0.0181 0.2593 0.0287 1.0
C C15 8 0.0241 0.2324 0.5497 1.0
C C16 8 0.0481 0.1692 0.3977 1.0
C C17 8 0.0820 0.1765 0.5495 1.0
C C18 8 0.0901 0.1518 0.4725 1.0
C C19 8 0.0969 0.3122 0.8087 1.0
C C20 8 0.1361 0.4674 0.8171 1.0
C C21 8 0.1745 0.0981 0.8068 1.0
C C22 8 0.1915 0.0727 0.2835 1.0
C C23 8 0.1919 0.4158 0.8780 1.0
C C24 8 0.2107 0.2268 0.8566 1.0
C C25 8 0.2171 0.4965 0.1357 1.0
C C26 8 0.2344 0.3256 0.1157 1.0
C C27 8 0.2461 0.1201 0.3133 1.0
N N28 8 0.1153 0.1381 0.7757 1.0
Cl Cl29 8 0.0819 0.3304 0.0296 1.0
Cl Cl30 8 0.1547 0.0942 0.4716 1.0
O O31 8 0.0166 0.2490 0.6163 1.0
O O32 8 0.0461 0.2448 0.1728 1.0
O O33 8 0.0517 0.1422 0.3270 1.0
O O34 8 0.1177 0.1566 0.6173 1.0
]
|
[0.678,0.373,0.303,0.524,0.391,0.161,0.489,0.327,0.365,0.626,0.429,0.78,0.753,0.578,0.768,0.763,0.51,0.327,0.368,0.672,1.0,0.942,0.925,0.877,0.813,0.754,0.67,0.582,0.55,0.4,0.387,0.37,0.366,0.353,0.336,0.331,0.316,0.302,0.29,0.273]
|
COD
|
2217076
|
C14H15N3O2
|
data_[H60C56N12O8]
loop_
_atom_type_symbol
_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 [8.3748]
_cell_length_b [14.6330]
_cell_length_c [10.7840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N3O2]
_chemical_formula_sum '[H60 C56 N12 O8]'
_cell_volume [1261.5701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0342 0.7036 0.4127 1.0
H H1 4 0.0346 0.1586 0.7003 1.0
H H2 4 0.0459 0.0648 0.1938 1.0
H H3 4 0.1730 0.5257 0.5518 1.0
H H4 4 0.1934 0.0628 0.4152 1.0
H H5 4 0.1954 0.6687 0.1432 1.0
H H6 4 0.2244 0.5097 0.2049 1.0
H H7 4 0.2539 0.5833 0.7756 1.0
H H8 4 0.2662 0.2001 0.5284 1.0
H H9 4 0.2878 0.5781 0.3252 1.0
H H10 4 0.2984 0.6622 0.6865 1.0
H H11 4 0.3230 0.6459 0.9884 1.0
H H12 4 0.3957 0.6760 0.1876 1.0
H H13 4 0.4264 0.1260 0.7483 1.0
H H14 4 0.4665 0.0736 0.6295 1.0
C C15 4 0.0270 0.2031 0.1769 1.0
C C16 4 0.0686 0.2150 0.7438 1.0
C C17 4 0.0741 0.1206 0.2403 1.0
C C18 4 0.1608 0.2158 0.8752 1.0
C C19 4 0.1625 0.1194 0.3715 1.0
C C20 4 0.1973 0.1260 0.9456 1.0
C C21 4 0.2056 0.2010 0.4386 1.0
C C22 4 0.3000 0.6341 0.1531 1.0
C C23 4 0.3114 0.5553 0.2460 1.0
C C24 4 0.3181 0.5976 0.7145 1.0
C C25 4 0.3600 0.1097 0.0355 1.0
C C26 4 0.3899 0.0301 0.1169 1.0
C C27 4 0.4878 0.1752 0.0443 1.0
C C28 4 0.4959 0.0780 0.7252 1.0
N N29 4 0.2752 0.5356 0.6034 1.0
N N30 4 0.4118 0.7300 0.4514 1.0
N N31 4 0.4742 0.5106 0.2833 1.0
O O32 4 0.0814 0.0689 0.9226 1.0
O O33 4 0.3022 0.5991 0.0304 1.0
]
|
[0.273,0.281,0.546,0.345,0.298,0.651,0.382,0.576,0.424,0.523,0.324,0.369,0.117,0.266,0.309,0.257,0.321,0.319,0.423,0.578,1.0,0.975,0.817,0.814,0.715,0.709,0.694,0.624,0.575,0.561,0.547,0.478,0.452,0.45,0.448,0.445,0.441,0.382,0.357,0.356]
|
COD
|
2018238
|
C6H14MgO11
|
data_[Mg8H112C48O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6577]
_cell_length_b [18.1234]
_cell_length_c [18.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgH14C6O11]
_chemical_formula_sum '[Mg8 H112 C48 O88]'
_cell_volume [2241.7451]
_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
[
Mg Mg0 8 0.0874 0.1539 0.4153 1.0
H H1 8 0.0367 0.1274 0.8935 1.0
H H2 8 0.0633 0.0210 0.3572 1.0
H H3 8 0.0823 0.0688 0.3029 1.0
H H4 8 0.0970 0.2276 0.5264 1.0
H H5 8 0.1070 0.7269 0.3588 1.0
H H6 8 0.1071 0.6561 0.3360 1.0
H H7 8 0.1082 0.2109 0.7847 1.0
H H8 8 0.1111 0.6018 0.9796 1.0
H H9 8 0.1247 0.5711 0.4670 1.0
H H10 8 0.1884 0.2191 0.9858 1.0
H H11 8 0.2038 0.7319 0.1476 1.0
H H12 8 0.2088 0.6598 0.1655 1.0
H H13 8 0.2385 0.5946 0.0364 1.0
H H14 8 0.2440 0.0751 0.5209 1.0
C C15 8 0.0178 0.5461 0.6832 1.0
C C16 8 0.0306 0.1139 0.8441 1.0
C C17 8 0.0415 0.1174 0.7241 1.0
C C18 8 0.0448 0.1307 0.6458 1.0
C C19 8 0.0699 0.1604 0.7837 1.0
C C20 8 0.0736 0.0259 0.1509 1.0
O O21 8 0.0105 0.5477 0.7562 1.0
O O22 8 0.0117 0.0763 0.6054 1.0
O O23 8 0.0771 0.1961 0.6242 1.0
O O24 8 0.0876 0.0654 0.3484 1.0
O O25 8 0.0940 0.0270 0.0834 1.0
O O26 8 0.0952 0.0800 0.1931 1.0
O O27 8 0.1073 0.2440 0.4834 1.0
O O28 8 0.1361 0.6941 0.1533 1.0
O O29 8 0.1537 0.6224 0.0179 1.0
O O30 8 0.1795 0.6897 0.3517 1.0
O O31 8 0.2260 0.5938 0.4831 1.0
]
|
[0.615,0.426,0.345,0.472,0.32,0.404,0.316,0.391,0.357,0.322,0.193,0.227,0.494,0.394,0.539,0.455,0.43,0.525,0.212,0.626,1.0,0.694,0.684,0.653,0.618,0.6,0.592,0.567,0.54,0.535,0.528,0.511,0.48,0.473,0.455,0.428,0.412,0.392,0.365,0.365]
|
COD
|
2217334
|
C40H46ClCuN9O9
|
data_[Cu2H92C80N18Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3507]
_cell_length_b [12.6632]
_cell_length_c [14.4152]
_cell_angle_alpha [85.7210]
_cell_angle_beta [70.8860]
_cell_angle_gamma [76.5030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH46C40N9ClO9]
_chemical_formula_sum '[Cu2 H92 C80 N18 Cl2 O18]'
_cell_volume [2071.3973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2309 0.1811 0.2828 1.0
H H1 2 0.0080 0.6040 0.7353 1.0
H H2 2 0.0158 0.1111 0.1310 0.5
H H3 2 0.0260 0.1170 0.1990 0.5
H H4 2 0.0465 0.2886 0.8429 0.5
H H5 2 0.0543 0.3244 0.8487 0.5
H H6 2 0.0620 0.8442 0.1149 0.5
H H7 2 0.0651 0.9277 0.9928 0.5
H H8 2 0.0662 0.6645 0.4348 1.0
H H9 2 0.0674 0.8030 0.1181 0.5
H H10 2 0.0786 0.9109 0.2752 1.0
H H11 2 0.0889 0.8199 0.5984 1.0
H H12 2 0.0944 0.2990 0.6233 1.0
H H13 2 0.1185 0.9047 0.9473 0.5
H H14 2 0.1212 0.0568 0.7193 1.0
H H15 2 0.1324 0.4304 0.7056 1.0
H H16 2 0.1467 0.3325 0.9664 0.5
H H17 2 0.1719 0.5575 0.8392 1.0
H H18 2 0.1885 0.6307 0.1774 1.0
H H19 2 0.1910 0.3650 0.9870 0.5
H H20 2 0.2100 0.9925 0.1161 1.0
H H21 2 0.2196 0.5671 0.5073 1.0
H H22 2 0.2245 0.5307 0.1036 1.0
H H23 2 0.2275 0.9720 0.6477 1.0
H H24 2 0.2406 0.0929 0.6583 1.0
H H25 2 0.2496 0.5876 0.8987 1.0
H H26 2 0.2569 0.8590 0.3081 1.0
H H27 2 0.2626 0.8140 0.4668 1.0
H H28 2 0.2660 0.6063 0.6399 1.0
H H29 2 0.2696 0.7221 0.8834 0.448
H H30 2 0.2801 0.6350 0.0696 1.0
H H31 2 0.2841 0.8550 0.9970 1.0
H H32 2 0.2872 0.0799 0.9095 1.0
H H33 2 0.3071 0.4966 0.8147 1.0
H H34 2 0.3088 0.7560 0.6577 0.552
H H35 2 0.3125 0.4548 0.5053 1.0
H H36 2 0.3147 0.0072 0.8148 1.0
H H37 2 0.3269 0.1310 0.8020 1.0
H H38 2 0.3349 0.6430 0.2642 1.0
H H39 2 0.3365 0.2643 0.4719 1.0
H H40 2 0.3396 0.5400 0.4176 1.0
H H41 2 0.3531 0.3893 0.1331 1.0
H H42 2 0.3636 0.0913 0.4895 1.0
H H43 2 0.3651 0.0083 0.4100 1.0
H H44 2 0.3734 0.5288 0.6675 1.0
H H45 2 0.3838 0.6475 0.6243 1.0
H H46 2 0.3895 0.1966 0.9775 1.0
H H47 2 0.4191 0.6659 0.1574 1.0
H H48 2 0.4259 0.2940 0.3699 1.0
H H49 2 0.4637 0.5674 0.2218 1.0
H H50 2 0.4702 0.9168 0.6804 1.0
H H51 2 0.4801 0.7632 0.9509 1.0
H H52 2 0.4942 0.8166 0.7516 1.0
C C53 2 0.0039 0.1504 0.0836 0.5
C C54 2 0.0066 0.4492 0.2993 1.0
C C55 2 0.0142 0.1550 0.0749 0.5
C C56 2 0.0192 0.1327 0.4862 1.0
C C57 2 0.0213 0.1061 0.5821 1.0
C C58 2 0.0250 0.7973 0.0751 0.5
C C59 2 0.0320 0.8220 0.0685 0.5
C C60 2 0.0328 0.8662 0.9946 0.5
C C61 2 0.0378 0.2540 0.9049 0.5
C C62 2 0.0432 0.3689 0.6334 1.0
C C63 2 0.0440 0.2800 0.9053 0.5
C C64 2 0.0509 0.6106 0.4013 1.0
C C65 2 0.0584 0.8656 0.9745 0.5
C C66 2 0.0660 0.4478 0.6833 1.0
C C67 2 0.0772 0.2233 0.0627 0.5
C C68 2 0.0806 0.8921 0.3398 1.0
C C69 2 0.0846 0.2304 0.0545 0.5
C C70 2 0.0868 0.8375 0.5337 1.0
C C71 2 0.0954 0.2843 0.9769 0.5
C C72 2 0.0955 0.2819 0.9644 0.5
C C73 2 0.1017 0.4270 0.3348 1.0
C C74 2 0.1228 0.5066 0.3847 1.0
C C75 2 0.1456 0.2419 0.1264 1.0
C C76 2 0.1852 0.8617 0.3601 1.0
C C77 2 0.1859 0.0485 0.6570 1.0
C C78 2 0.1888 0.8346 0.4557 1.0
C C79 2 0.2003 0.0973 0.4805 1.0
C C80 2 0.2504 0.5658 0.8346 1.0
C C81 2 0.2527 0.3542 0.3806 1.0
C C82 2 0.2527 0.5877 0.1252 1.0
C C83 2 0.2778 0.5092 0.4650 1.0
C C84 2 0.2791 0.7312 0.8154 0.448
C C85 2 0.2903 0.9555 0.0971 1.0
C C86 2 0.2946 0.7447 0.7262 0.552
C C87 2 0.3300 0.0824 0.4377 1.0
C C88 2 0.3303 0.6041 0.6662 1.0
C C89 2 0.3349 0.8739 0.0271 1.0
C C90 2 0.3370 0.0650 0.8412 1.0
C C91 2 0.3507 0.2711 0.4003 1.0
C C92 2 0.3680 0.9809 0.1384 1.0
C C93 2 0.3882 0.4317 0.1615 1.0
C C94 2 0.3954 0.6093 0.2048 1.0
C C95 2 0.4529 0.8185 0.9995 1.0
C C96 2 0.4568 0.0481 0.2195 1.0
C C97 2 0.4693 0.1582 0.9593 1.0
C C98 2 0.4740 0.1227 0.2862 1.0
C C99 2 0.4861 0.9242 0.1100 1.0
N N100 2 0.1330 0.1255 0.4244 1.0
N N101 2 0.1388 0.0838 0.5759 1.0
N N102 2 0.1866 0.3321 0.3329 1.0
N N103 2 0.2204 0.4578 0.4124 1.0
N N104 2 0.2835 0.6474 0.7633 1.0
N N105 2 0.3491 0.5382 0.1623 1.0
N N106 2 0.3523 0.0583 0.2080 1.0
N N107 2 0.3577 0.1645 0.3588 1.0
N N108 2 0.4600 0.0306 0.8371 1.0
Cl Cl109 2 0.4621 0.2436 0.6121 1.0
O O110 2 0.0091 0.9065 0.8329 0.5
O O111 2 0.1237 0.1903 0.2079 1.0
O O112 2 0.1645 0.3536 0.9436 0.5
O O113 2 0.2175 0.3007 0.1010 1.0
O O114 2 0.2870 0.8204 0.7774 1.0
O O115 2 0.3371 0.2617 0.6404 1.0
O O116 2 0.4655 0.3831 0.1943 1.0
O O117 2 0.4878 0.8426 0.4590 1.0
O O118 2 0.4919 0.7852 0.3107 1.0
O O119 2 0.4971 0.3351 0.5646 1.0
]
|
[0.294,0.237,0.348,0.239,0.26,0.22,0.284,0.27,0.208,0.335,0.292,0.231,0.237,0.263,0.187,0.24,0.531,0.316,0.471,0.397,1.0,0.988,0.751,0.692,0.633,0.566,0.556,0.514,0.494,0.447,0.446,0.407,0.401,0.366,0.343,0.317,0.305,0.287,0.274,0.273]
|
COD
|
2237152
|
C22H14S
|
data_[H112C176S8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [12.6752]
_cell_length_b [28.5780]
_cell_length_c [8.5659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H14C22S]
_chemical_formula_sum '[H112 C176 S8]'
_cell_volume [3102.8419]
_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 0.0189 0.6832 0.6057 1.0
H H1 8 0.0288 0.5614 0.6415 1.0
H H2 8 0.0323 0.2134 0.4572 1.0
H H3 8 0.0756 0.1406 0.0755 1.0
H H4 8 0.1114 0.2499 0.1620 1.0
H H5 8 0.1355 0.6173 0.7539 1.0
H H6 8 0.1492 0.6648 0.1070 1.0
H H7 8 0.1774 0.7166 0.5371 1.0
H H8 8 0.2123 0.2080 0.8403 1.0
H H9 8 0.2143 0.0579 0.6517 1.0
H H10 8 0.2367 0.1297 0.8080 1.0
H H11 8 0.2418 0.5250 0.0670 1.0
H H12 8 0.2437 0.5990 0.9613 1.0
H H13 8 0.2447 0.7056 0.2917 1.0
C C14 8 0.0118 0.1542 0.1039 1.0
C C15 8 0.0255 0.6489 0.2451 1.0
C C16 8 0.0391 0.1234 0.3726 1.0
C C17 8 0.0450 0.6795 0.5050 1.0
C C18 8 0.0585 0.0761 0.3566 1.0
C C19 8 0.0723 0.5538 0.7253 1.0
C C20 8 0.0734 0.1961 0.5261 1.0
C C21 8 0.0747 0.5086 0.7852 1.0
C C22 8 0.0860 0.1473 0.5010 1.0
C C23 8 0.1202 0.2180 0.6489 1.0
C C24 8 0.1223 0.6683 0.2073 1.0
C C25 8 0.1259 0.0512 0.4598 1.0
C C26 8 0.1357 0.5869 0.7931 1.0
C C27 8 0.1366 0.0025 0.4144 1.0
C C28 8 0.1398 0.6991 0.4643 1.0
C C29 8 0.1509 0.1220 0.6083 1.0
C C30 8 0.1705 0.0742 0.5834 1.0
C C31 8 0.1793 0.6930 0.3177 1.0
C C32 8 0.1815 0.1928 0.7558 1.0
C C33 8 0.1961 0.1461 0.7361 1.0
C C34 8 0.1999 0.5319 0.9809 1.0
C C35 8 0.2001 0.5761 0.9188 1.0
S S36 8 0.0056 0.0397 0.2120 1.0
]
|
[0.287,0.332,0.384,0.646,0.358,0.23,0.475,0.281,0.66,0.477,0.874,0.693,0.138,0.143,0.998,0.726,0.104,0.497,0.428,0.069,1.0,0.993,0.831,0.784,0.639,0.586,0.57,0.546,0.507,0.372,0.358,0.348,0.327,0.327,0.309,0.286,0.285,0.262,0.212,0.207]
|
COD
|
1559877
|
C72H82N4S6
|
data_[H164C144S12N8]
loop_
_atom_type_symbol
_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 [22.5850]
_cell_length_b [8.3154]
_cell_length_c [17.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H41C36S3N2]
_chemical_formula_sum '[H164 C144 S12 N8]'
_cell_volume [3223.1069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0104 0.2318 0.5431 1.0
H H1 4 0.0732 0.0050 0.6771 1.0
H H2 4 0.0734 0.1708 0.4508 1.0
H H3 4 0.0826 0.6271 0.4502 1.0
H H4 4 0.1048 0.0660 0.5698 1.0
H H5 4 0.1196 0.1539 0.7001 1.0
H H6 4 0.1359 0.5494 0.3004 1.0
H H7 4 0.1370 0.6011 0.1028 1.0
H H8 4 0.1575 0.6701 0.2440 1.0
H H9 4 0.1761 0.0622 0.6198 1.0
H H10 4 0.1860 0.0621 0.2019 1.0
H H11 4 0.2197 0.1132 0.8111 1.0
H H12 4 0.2379 0.6367 0.3887 1.0
H H13 4 0.2391 0.0133 0.7457 1.0
H H14 4 0.2459 0.6817 0.7917 1.0
H H15 4 0.2475 0.6579 0.0566 1.0
H H16 4 0.2606 0.7172 0.6274 1.0
H H17 4 0.2705 0.2216 0.9280 1.0
H H18 4 0.2795 0.2015 0.1934 1.0
H H19 4 0.2933 0.6102 0.1399 1.0
H H20 4 0.2981 0.5434 0.3822 1.0
H H21 4 0.3040 0.0709 0.3176 1.0
H H22 4 0.3044 0.7227 0.2816 1.0
H H23 4 0.3045 0.6081 0.9199 1.0
H H24 4 0.3169 0.6487 0.5393 1.0
H H25 4 0.3505 0.6804 0.0543 1.0
H H26 4 0.3553 0.1780 0.8223 1.0
H H27 4 0.3629 0.5181 0.8052 1.0
H H28 4 0.3633 0.6980 0.9067 1.0
H H29 4 0.3670 0.5718 0.6680 1.0
H H30 4 0.3996 0.7443 0.6849 1.0
H H31 4 0.4049 0.0228 0.9263 1.0
H H32 4 0.4183 0.2438 0.3165 1.0
H H33 4 0.4212 0.5154 0.5768 1.0
H H34 4 0.4237 0.5759 0.3094 1.0
H H35 4 0.4523 0.6894 0.5903 1.0
H H36 4 0.4670 0.1268 0.9436 1.0
H H37 4 0.4756 0.6306 0.3866 1.0
H H38 4 0.4771 0.0547 0.2072 1.0
H H39 4 0.4869 0.5143 0.8641 1.0
H H40 4 0.4897 0.1172 0.7831 1.0
C C41 4 0.0084 0.7119 0.5736 1.0
C C42 4 0.0123 0.2421 0.2650 1.0
C C43 4 0.0171 0.7154 0.5003 1.0
C C44 4 0.0426 0.2148 0.4077 1.0
C C45 4 0.0539 0.1981 0.3380 1.0
C C46 4 0.0701 0.6342 0.4963 1.0
C C47 4 0.1023 0.5652 0.5661 1.0
C C48 4 0.1114 0.1258 0.3351 1.0
C C49 4 0.1170 0.0378 0.6872 1.0
C C50 4 0.1353 0.0142 0.6134 1.0
C C51 4 0.1563 0.5555 0.2584 1.0
C C52 4 0.1591 0.0257 0.0841 1.0
C C53 4 0.1957 0.0781 0.1543 1.0
C C54 4 0.2206 0.0043 0.7892 1.0
C C55 4 0.2493 0.1583 0.1494 1.0
C C56 4 0.2538 0.1679 0.0753 1.0
C C57 4 0.2613 0.6049 0.3523 1.0
C C58 4 0.2788 0.6984 0.1028 1.0
C C59 4 0.2827 0.7448 0.8199 1.0
C C60 4 0.3025 0.2370 0.0477 1.0
C C61 4 0.3037 0.2477 0.4719 1.0
C C62 4 0.3252 0.6377 0.8802 1.0
C C63 4 0.3328 0.7330 0.5791 1.0
C C64 4 0.3426 0.0138 0.3450 1.0
C C65 4 0.3593 0.1820 0.4665 1.0
C C66 4 0.3839 0.6616 0.6442 1.0
C C67 4 0.3852 0.1333 0.4006 1.0
C C68 4 0.3960 0.2196 0.8534 1.0
C C69 4 0.3994 0.1427 0.5367 1.0
C C70 4 0.4323 0.0818 0.9015 1.0
C C71 4 0.4373 0.5999 0.6164 1.0
C C72 4 0.4466 0.0591 0.4468 1.0
C C73 4 0.4546 0.0664 0.5278 1.0
C C74 4 0.4583 0.5367 0.3534 1.0
C C75 4 0.4920 0.5314 0.6789 1.0
C C76 4 0.4920 0.5082 0.9186 1.0
S S77 4 0.0666 0.6025 0.6375 1.0
S S78 4 0.1909 0.0777 0.0103 1.0
S S79 4 0.3704 0.1907 0.6130 1.0
N N80 4 0.0212 0.7240 0.7946 1.0
N N81 4 0.1575 0.0754 0.3318 1.0
]
|
[0.377,0.384,0.218,0.182,0.201,0.267,0.291,0.732,0.384,0.534,0.149,0.801,0.516,0.289,0.313,0.274,0.169,0.491,0.144,0.669,1.0,0.568,0.464,0.328,0.322,0.315,0.283,0.178,0.161,0.16,0.156,0.154,0.149,0.147,0.145,0.14,0.135,0.127,0.114,0.109]
|
COD
|
2205106
|
C23H23Br2N3O6SZn
|
data_[Zn8H184C184S8Br16N24O48]
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
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 [C2/c]
_cell_length_a [18.7000]
_cell_length_b [19.7170]
_cell_length_c [15.7280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH23C23SBr2(NO2)3]
_chemical_formula_sum '[Zn8 H184 C184 S8 Br16 N24 O48]'
_cell_volume [5278.9964]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0165 0.2828 0.5986 1.0
H H1 8 0.0068 0.0185 0.8713 1.0
H H2 8 0.0260 0.1727 0.0727 1.0
H H3 8 0.0311 0.4237 0.8366 1.0
H H4 8 0.0769 0.1744 0.2331 1.0
H H5 8 0.0780 0.2970 0.7776 1.0
H H6 8 0.0842 0.4741 0.4034 1.0
H H7 8 0.0857 0.0970 0.6423 1.0
H H8 8 0.1152 0.3423 0.7430 1.0
H H9 8 0.1203 0.2102 0.4867 1.0
H H10 8 0.1219 0.2738 0.3119 1.0
H H11 8 0.1251 0.0502 0.0845 1.0
H H12 8 0.1289 0.4604 0.5611 1.0
H H13 8 0.1534 0.3982 0.3049 1.0
H H14 8 0.1549 0.4894 0.2199 1.0
H H15 8 0.1582 0.0533 0.1937 1.0
H H16 8 0.1784 0.1439 0.6314 1.0
H H17 8 0.1945 0.1452 0.1247 1.0
H H18 8 0.1951 0.2143 0.6821 1.0
H H19 8 0.1977 0.0058 0.1457 1.0
H H20 8 0.2121 0.2052 0.5359 1.0
H H21 8 0.2181 0.0656 0.8856 1.0
H H22 8 0.2210 0.3730 0.7260 1.0
H H23 8 0.2452 0.0939 0.0968 1.0
C C24 8 0.0247 0.1203 0.8721 1.0
C C25 8 0.0437 0.0510 0.8741 1.0
C C26 8 0.0457 0.2133 0.1037 1.0
C C27 8 0.0503 0.4285 0.9011 1.0
C C28 8 0.0526 0.1342 0.6315 1.0
C C29 8 0.0741 0.3261 0.0997 1.0
C C30 8 0.0753 0.3832 0.0448 1.0
C C31 8 0.0758 0.2140 0.2005 1.0
C C32 8 0.0782 0.1715 0.8727 1.0
C C33 8 0.0817 0.4901 0.9406 1.0
C C34 8 0.1035 0.2725 0.2472 1.0
C C35 8 0.1043 0.3308 0.1976 1.0
C C36 8 0.1073 0.4445 0.0907 1.0
C C37 8 0.1088 0.4979 0.0342 1.0
C C38 8 0.1148 0.0310 0.8800 1.0
C C39 8 0.1342 0.3943 0.2403 1.0
C C40 8 0.1354 0.4485 0.1899 1.0
C C41 8 0.1508 0.1467 0.8782 1.0
C C42 8 0.1604 0.1905 0.6263 1.0
C C43 8 0.1661 0.2227 0.5423 1.0
C C44 8 0.1692 0.0790 0.8819 1.0
C C45 8 0.1719 0.0485 0.1416 1.0
C C46 8 0.2243 0.1033 0.1427 1.0
S S47 8 0.1725 0.3120 0.5507 1.0
Br Br48 8 0.1432 0.0615 0.3888 1.0
Br Br49 8 0.2281 0.2105 0.8829 1.0
N N50 8 0.0436 0.2674 0.0538 1.0
N N51 8 0.0463 0.3760 0.9513 1.0
N N52 8 0.0810 0.1912 0.6215 1.0
O O53 8 0.0635 0.2357 0.8672 1.0
O O54 8 0.0748 0.3213 0.7340 1.0
O O55 8 0.1064 0.3341 0.5702 1.0
O O56 8 0.1674 0.3372 0.4623 1.0
O O57 8 0.2135 0.3877 0.7705 1.0
O O58 8 0.2466 0.3263 0.6294 1.0
]
|
[0.276,0.371,0.276,0.399,0.153,0.661,0.768,0.365,0.419,0.294,0.395,0.17,0.636,0.531,0.722,0.493,0.429,0.635,0.474,0.904,1.0,0.584,0.482,0.448,0.426,0.346,0.303,0.294,0.28,0.267,0.252,0.243,0.238,0.233,0.227,0.218,0.218,0.216,0.213,0.207]
|
COD
|
2220259
|
C84H72Mn3N8O16
|
data_[Mn3H72C84N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9620]
_cell_length_b [10.1700]
_cell_length_c [19.8120]
_cell_angle_alpha [77.6240]
_cell_angle_beta [89.0530]
_cell_angle_gamma [85.3700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3H72C84(NO2)8]
_chemical_formula_sum '[Mn3 H72 C84 N8 O16]'
_cell_volume [1954.1818]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3193 0.8948 0.7925 1.0
Mn Mn1 1 0.5000 0.0000 0.0000 1.0
H H2 2 0.0096 0.6737 0.4419 1.0
H H3 2 0.0099 0.9617 0.0853 1.0
H H4 2 0.0115 0.5869 0.6808 1.0
H H5 2 0.0184 0.8478 0.7615 1.0
H H6 2 0.0184 0.6380 0.9868 1.0
H H7 2 0.0289 0.7351 0.1393 1.0
H H8 2 0.0417 0.0876 0.4054 1.0
H H9 2 0.0569 0.4605 0.4191 1.0
H H10 2 0.0955 0.1569 0.6402 1.0
H H11 2 0.1008 0.0546 0.5121 1.0
H H12 2 0.1335 0.5151 0.7939 1.0
H H13 2 0.1551 0.2068 0.3178 1.0
H H14 2 0.1699 0.2504 0.1934 1.0
H H15 2 0.1709 0.3594 0.0777 1.0
H H16 2 0.1928 0.0584 0.0332 1.0
H H17 2 0.1954 0.7787 0.4970 1.0
H H18 2 0.2011 0.7371 0.9364 1.0
H H19 2 0.2099 0.8909 0.2389 1.0
H H20 2 0.2221 0.8178 0.3567 1.0
H H21 2 0.2290 0.8323 0.6018 1.0
H H22 2 0.2348 0.6127 0.1354 1.0
H H23 2 0.2528 0.3525 0.8704 1.0
H H24 2 0.2831 0.5719 0.4771 1.0
H H25 2 0.2957 0.1435 0.5395 1.0
H H26 2 0.3440 0.2960 0.3410 1.0
H H27 2 0.3806 0.0034 0.1816 1.0
H H28 2 0.3893 0.4467 0.0346 1.0
H H29 2 0.4001 0.4683 0.9637 1.0
H H30 2 0.4034 0.8669 0.4145 1.0
H H31 2 0.4049 0.4234 0.5593 1.0
H H32 2 0.4118 0.7195 0.0821 1.0
H H33 2 0.4253 0.2434 0.0201 1.0
H H34 2 0.4306 0.0211 0.6474 1.0
H H35 2 0.4559 0.5820 0.2196 1.0
H H36 2 0.4946 0.6369 0.3218 1.0
H H37 2 0.4966 0.8194 0.9229 1.0
C C38 2 0.0104 0.5276 0.3866 1.0
C C39 2 0.0160 0.6797 0.9401 1.0
C C40 2 0.0164 0.3439 0.6000 1.0
C C41 2 0.0188 0.8033 0.8077 1.0
C C42 2 0.0302 0.5004 0.6728 1.0
C C43 2 0.0810 0.2435 0.6485 1.0
C C44 2 0.0915 0.9103 0.0854 1.0
C C45 2 0.0945 0.2543 0.1658 1.0
C C46 2 0.0954 0.3184 0.0975 1.0
C C47 2 0.1009 0.4007 0.7235 1.0
C C48 2 0.1024 0.7762 0.1171 1.0
C C49 2 0.1193 0.1246 0.4157 1.0
C C50 2 0.1250 0.7392 0.9095 1.0
C C51 2 0.1253 0.2701 0.7104 1.0
C C52 2 0.1499 0.4291 0.7850 1.0
C C53 2 0.1524 0.1041 0.4777 1.0
C C54 2 0.1857 0.1948 0.3629 1.0
C C55 2 0.1979 0.1666 0.7605 1.0
C C56 2 0.2011 0.9672 0.0543 1.0
C C57 2 0.2202 0.3317 0.8305 1.0
C C58 2 0.2242 0.7042 0.1151 1.0
C C59 2 0.2445 0.7181 0.5313 1.0
C C60 2 0.2463 0.1986 0.8197 1.0
C C61 2 0.2650 0.7498 0.5938 1.0
C C62 2 0.2680 0.1573 0.4938 1.0
C C63 2 0.2833 0.9078 0.2632 1.0
C C64 2 0.2902 0.8655 0.3327 1.0
C C65 2 0.2955 0.2465 0.3768 1.0
C C66 2 0.2978 0.5939 0.5194 1.0
C C67 2 0.3224 0.1007 0.8727 1.0
C C68 2 0.3292 0.7688 0.0829 1.0
C C69 2 0.3395 0.6602 0.6458 1.0
C C70 2 0.3609 0.6937 0.7117 1.0
C C71 2 0.3703 0.5054 0.5685 1.0
C C72 2 0.3858 0.9756 0.2294 1.0
C C73 2 0.3950 0.5346 0.6335 1.0
C C74 2 0.3970 0.8934 0.3667 1.0
C C75 2 0.4379 0.6037 0.7617 1.0
C C76 2 0.4649 0.6277 0.8303 1.0
C C77 2 0.4701 0.4461 0.6858 1.0
C C78 2 0.4924 0.4784 0.7471 1.0
C C79 2 0.4952 0.9612 0.3291 1.0
N N80 2 0.1291 0.7993 0.8441 1.0
N N81 2 0.3200 0.8983 0.0525 1.0
N N82 2 0.3397 0.2282 0.4436 1.0
N N83 2 0.4916 0.0036 0.2610 1.0
O O84 2 0.2133 0.0462 0.7454 1.0
O O85 2 0.3025 0.8103 0.7192 1.0
O O86 2 0.3432 0.9767 0.8681 1.0
O O87 2 0.3500 0.4396 0.9980 1.0
O O88 2 0.3692 0.1346 0.9236 1.0
O O89 2 0.4274 0.7444 0.8440 1.0
O O90 2 0.4426 0.1701 0.0495 1.0
O O91 2 0.4789 0.4611 0.1243 1.0
]
|
[0.247,0.355,0.253,0.215,0.111,0.32,0.316,0.226,0.227,0.332,0.229,0.207,0.182,0.468,0.428,0.187,0.233,0.224,0.251,0.121,1.0,0.447,0.389,0.32,0.284,0.266,0.232,0.22,0.214,0.211,0.207,0.195,0.18,0.177,0.175,0.155,0.152,0.142,0.138,0.135]
|
COD
|
2214605
|
C9H12N2OS
|
data_[H96C72S8N16O8]
loop_
_atom_type_symbol
_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 [14.8450]
_cell_length_b [8.2482]
_cell_length_c [16.8600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C9SN2O]
_chemical_formula_sum '[H96 C72 S8 N16 O8]'
_cell_volume [2046.8051]
_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 0.0372 0.4124 0.4426 1.0
H H1 8 0.0677 0.2281 0.7256 1.0
H H2 8 0.0950 0.2550 0.5916 1.0
H H3 8 0.0961 0.1120 0.4405 1.0
H H4 8 0.1153 0.4492 0.2729 1.0
H H5 8 0.1179 0.0898 0.8493 1.0
H H6 8 0.1193 0.4151 0.6398 1.0
H H7 8 0.1393 0.2497 0.1824 1.0
H H8 8 0.1717 0.2585 0.7533 1.0
H H9 8 0.1967 0.2965 0.6218 1.0
H H10 8 0.2399 0.4898 0.3879 1.0
H H11 8 0.2438 0.1336 0.0618 1.0
C C12 8 0.1040 0.3009 0.3664 1.0
C C13 8 0.1047 0.1398 0.3885 1.0
C C14 8 0.1164 0.3410 0.2885 1.0
C C15 8 0.1180 0.0186 0.3340 1.0
C C16 8 0.1282 0.2152 0.7106 1.0
C C17 8 0.1305 0.2217 0.2342 1.0
C C18 8 0.1315 0.0601 0.2568 1.0
C C19 8 0.1354 0.3033 0.6341 1.0
C C20 8 0.1397 0.4498 0.9453 1.0
S S21 8 0.1052 0.3079 0.0079 1.0
N N22 8 0.0862 0.4241 0.4215 1.0
N N23 8 0.2191 0.4356 0.9175 1.0
O O24 8 0.1464 0.0484 0.6982 1.0
]
|
[0.563,0.274,0.55,0.31,0.531,0.231,0.585,0.406,0.527,0.472,0.59,0.307,0.633,0.376,0.531,0.657,0.307,0.44,0.888,0.889,1.0,0.301,0.267,0.215,0.161,0.135,0.134,0.131,0.128,0.128,0.115,0.106,0.106,0.105,0.098,0.075,0.074,0.072,0.071,0.07]
|
COD
|
2018391
|
C11H17N3O3
|
data_[H68C44N12O12]
loop_
_atom_type_symbol
_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 [7.8761]
_cell_length_b [12.7102]
_cell_length_c [11.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C11(NO)3]
_chemical_formula_sum '[H68 C44 N12 O12]'
_cell_volume [1183.4643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0107 0.0665 0.3253 1.0
H H1 4 0.0192 0.5937 0.4156 1.0
H H2 4 0.0385 0.7451 0.6483 1.0
H H3 4 0.0694 0.1603 0.7920 1.0
H H4 4 0.0778 0.7047 0.8869 1.0
H H5 4 0.1289 0.5115 0.3538 1.0
H H6 4 0.1517 0.0297 0.2490 1.0
H H7 4 0.2155 0.6751 0.8054 1.0
H H8 4 0.2260 0.2117 0.1090 1.0
H H9 4 0.2766 0.6481 0.2783 1.0
H H10 4 0.2906 0.6668 0.4120 1.0
H H11 4 0.3373 0.5639 0.0595 1.0
H H12 4 0.3551 0.6883 0.0784 1.0
H H13 4 0.3682 0.0409 0.3785 1.0
H H14 4 0.4425 0.6327 0.9807 1.0
H H15 4 0.4530 0.1004 0.2822 1.0
H H16 4 0.4720 0.0687 0.9043 1.0
C C17 4 0.0133 0.2301 0.7826 1.0
C C18 4 0.0633 0.0834 0.2570 1.0
C C19 4 0.0739 0.5817 0.3470 1.0
C C20 4 0.1273 0.7271 0.8190 1.0
C C21 4 0.2103 0.6654 0.3403 1.0
C C22 4 0.2342 0.1975 0.4785 1.0
C C23 4 0.2933 0.1981 0.3610 1.0
C C24 4 0.3451 0.1247 0.0181 1.0
C C25 4 0.3884 0.2010 0.8352 1.0
C C26 4 0.4133 0.6246 0.0573 1.0
C C27 4 0.4228 0.1075 0.3595 1.0
N N28 4 0.1438 0.1890 0.2695 1.0
N N29 4 0.2560 0.2119 0.0424 1.0
N N30 4 0.4109 0.1244 0.9175 1.0
O O31 4 0.1670 0.1206 0.5134 1.0
O O32 4 0.3652 0.0496 0.0829 1.0
O O33 4 0.4459 0.1895 0.7471 1.0
]
|
[0.435,0.401,0.543,0.305,0.492,0.294,0.93,0.406,0.298,0.278,0.547,0.488,0.337,0.909,0.643,0.3,0.352,0.336,0.371,0.796,1.0,0.965,0.857,0.653,0.576,0.567,0.515,0.496,0.438,0.438,0.434,0.432,0.419,0.413,0.406,0.395,0.38,0.376,0.365,0.365]
|
COD
|
2206625
|
C19H19N3O3
|
data_[H76C76N12O12]
loop_
_atom_type_symbol
_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 [6.7467]
_cell_length_b [14.6090]
_cell_length_c [17.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C19(NO)3]
_chemical_formula_sum '[H76 C76 N12 O12]'
_cell_volume [1752.9348]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0135 0.4199 0.9910 1.0
H H1 4 0.0152 0.9471 0.6716 1.0
H H2 4 0.0163 0.5899 0.8825 1.0
H H3 4 0.0253 0.4599 0.0727 1.0
H H4 4 0.0282 0.3660 0.3824 1.0
H H5 4 0.0295 0.2737 0.0819 1.0
H H6 4 0.0349 0.1946 0.2611 1.0
H H7 4 0.0418 0.3988 0.6403 1.0
H H8 4 0.0717 0.6789 0.8380 1.0
H H9 4 0.0825 0.7428 0.4911 1.0
H H10 4 0.0859 0.0143 0.4905 1.0
H H11 4 0.0898 0.9984 0.0638 1.0
H H12 4 0.0937 0.4041 0.2011 1.0
H H13 4 0.1172 0.5608 0.2041 1.0
H H14 4 0.1299 0.6958 0.4139 1.0
H H15 4 0.1308 0.5828 0.8060 1.0
H H16 4 0.1658 0.2531 0.4555 1.0
H H17 4 0.1817 0.2712 0.5842 1.0
H H18 4 0.2002 0.7218 0.7006 1.0
C C19 4 0.0042 0.0590 0.2712 1.0
C C20 4 0.0157 0.6007 0.6199 1.0
C C21 4 0.0316 0.6161 0.8333 1.0
C C22 4 0.0341 0.3735 0.4343 1.0
C C23 4 0.0357 0.9613 0.9563 1.0
C C24 4 0.0388 0.9520 0.0338 1.0
C C25 4 0.0427 0.3931 0.5882 1.0
C C26 4 0.0560 0.9544 0.4714 1.0
C C27 4 0.0813 0.1874 0.8814 1.0
C C28 4 0.0925 0.9755 0.2560 1.0
C C29 4 0.0946 0.7524 0.4378 1.0
C C30 4 0.0948 0.1389 0.2500 1.0
C C31 4 0.1156 0.3058 0.4778 1.0
C C32 4 0.1228 0.3162 0.5547 1.0
C C33 4 0.1359 0.9459 0.6969 1.0
C C34 4 0.1393 0.7763 0.6866 1.0
C C35 4 0.2242 0.0269 0.7188 1.0
C C36 4 0.2265 0.8621 0.7125 1.0
C C37 4 0.2492 0.1783 0.9231 1.0
N N38 4 0.0156 0.2719 0.8542 1.0
N N39 4 0.1049 0.0427 0.9210 1.0
N N40 4 0.2398 0.9075 0.4521 1.0
O O41 4 0.0085 0.8946 0.2752 1.0
O O42 4 0.1512 0.1114 0.7057 1.0
O O43 4 0.1774 0.5752 0.6467 1.0
]
|
[0.315,0.266,0.293,0.322,0.232,0.161,0.232,0.221,0.214,0.179,0.228,0.145,0.275,0.135,0.26,0.206,0.454,0.17,0.408,0.335,1.0,0.914,0.684,0.552,0.534,0.468,0.383,0.365,0.284,0.272,0.266,0.249,0.233,0.228,0.213,0.212,0.207,0.186,0.185,0.185]
|
COD
|
2202534
|
C6H14Cl4CoN2
|
data_[Co4H56C24N8Cl16]
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 [P2_1/c]
_cell_length_a [9.4875]
_cell_length_b [6.7174]
_cell_length_c [18.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH14C6(NCl2)2]
_chemical_formula_sum '[Co4 H56 C24 N8 Cl16]'
_cell_volume [1165.6191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2325 0.5564 0.8831 1.0
H H1 4 0.0251 0.1598 0.1485 1.0
H H2 4 0.0749 0.5337 0.6052 1.0
H H3 4 0.0889 0.1509 0.5570 1.0
H H4 4 0.1434 0.1564 0.0149 1.0
H H5 4 0.1910 0.1681 0.7356 1.0
H H6 4 0.2026 0.5083 0.7161 1.0
H H7 4 0.2489 0.5264 0.1452 1.0
H H8 4 0.3248 0.6510 0.6235 1.0
H H9 4 0.3280 0.1221 0.5401 1.0
H H10 4 0.3514 0.2428 0.7462 1.0
H H11 4 0.3873 0.0432 0.0334 1.0
H H12 4 0.4102 0.0428 0.6576 1.0
H H13 4 0.4315 0.5345 0.6792 1.0
H H14 4 0.4954 0.1581 0.0890 1.0
C C15 4 0.1053 0.0981 0.1244 1.0
C C16 4 0.1510 0.2309 0.0616 1.0
C C17 4 0.2709 0.2268 0.7103 1.0
C C18 4 0.3123 0.0907 0.6483 1.0
C C19 4 0.3516 0.5179 0.6428 1.0
C C20 4 0.3959 0.1162 0.0804 1.0
N N21 4 0.2291 0.0745 0.1784 1.0
N N22 4 0.3011 0.2051 0.5776 1.0
Cl Cl23 4 0.0386 0.0919 0.3299 1.0
Cl Cl24 4 0.1945 0.7201 0.9886 1.0
Cl Cl25 4 0.3113 0.7339 0.2956 1.0
Cl Cl26 4 0.4012 0.1730 0.4147 1.0
]
|
[0.333,0.295,0.787,0.535,0.308,0.607,0.369,0.65,0.461,0.421,0.469,0.732,0.246,0.702,0.286,0.824,0.431,0.46,0.61,0.512,1.0,0.837,0.627,0.492,0.459,0.453,0.44,0.437,0.423,0.383,0.379,0.371,0.358,0.356,0.355,0.349,0.346,0.337,0.332,0.332]
|
COD
|
2216179
|
C23H29Cl2NO4
|
data_[H116C92N4Cl8O16]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [10.1670]
_cell_length_b [10.4488]
_cell_length_c [22.9795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H29C23N(ClO2)2]
_chemical_formula_sum '[H116 C92 N4 Cl8 O16]'
_cell_volume [2441.1801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0197 0.1609 0.1694 1.0
H H1 4 0.0338 0.9409 0.2415 1.0
H H2 4 0.0340 0.1641 0.5386 1.0
H H3 4 0.0505 0.1339 0.2922 1.0
H H4 4 0.0626 0.0964 0.9737 1.0
H H5 4 0.0754 0.9712 0.8146 1.0
H H6 4 0.0795 0.3818 0.8535 1.0
H H7 4 0.0902 0.6249 0.2859 1.0
H H8 4 0.0914 0.5241 0.5933 1.0
H H9 4 0.1028 0.8397 0.4653 1.0
H H10 4 0.1109 0.4258 0.0252 1.0
H H11 4 0.1134 0.9189 0.3511 1.0
H H12 4 0.1171 0.7381 0.0291 1.0
H H13 4 0.1177 0.8629 0.7713 1.0
H H14 4 0.1264 0.7963 0.6355 1.0
H H15 4 0.1376 0.0069 0.7543 1.0
H H16 4 0.1456 0.1387 0.3836 1.0
H H17 4 0.1558 0.1064 0.6148 1.0
H H18 4 0.1628 0.1785 0.2507 1.0
H H19 4 0.1633 0.9541 0.0355 1.0
H H20 4 0.2006 0.8642 0.3006 1.0
H H21 4 0.2022 0.8811 0.8897 1.0
H H22 4 0.2092 0.5142 0.4671 1.0
H H23 4 0.2132 0.3584 0.6392 1.0
H H24 4 0.2145 0.7761 0.5473 1.0
H H25 4 0.2285 0.5709 0.9179 1.0
H H26 4 0.2359 0.1037 0.8610 1.0
H H27 4 0.2369 0.4149 0.2018 1.0
H H28 4 0.2429 0.2297 0.3506 1.0
C C29 4 0.0146 0.2510 0.5365 1.0
C C30 4 0.0245 0.5897 0.3119 1.0
C C31 4 0.0429 0.0096 0.9715 1.0
C C32 4 0.0435 0.3745 0.8905 1.0
C C33 4 0.0485 0.4659 0.5693 1.0
C C34 4 0.0633 0.4015 0.9925 1.0
C C35 4 0.0644 0.8487 0.5018 1.0
C C36 4 0.0752 0.0160 0.2237 1.0
C C37 4 0.0754 0.7955 0.0042 1.0
C C38 4 0.0758 0.3370 0.5742 1.0
C C39 4 0.0794 0.8229 0.6030 1.0
C C40 4 0.0922 0.5120 0.3574 1.0
C C41 4 0.1033 0.9248 0.0080 1.0
C C42 4 0.1151 0.4159 0.9381 1.0
C C43 4 0.1257 0.1043 0.2700 1.0
C C44 4 0.1308 0.8110 0.5510 1.0
C C45 4 0.1389 0.9465 0.7858 1.0
C C46 4 0.1692 0.2946 0.6188 1.0
C C47 4 0.1979 0.1742 0.6333 1.0
C C48 4 0.1987 0.9216 0.3332 1.0
C C49 4 0.2036 0.8504 0.1786 1.0
C C50 4 0.2284 0.1435 0.3637 1.0
C C51 4 0.2439 0.4835 0.9303 1.0
N N52 4 0.2267 0.0557 0.3127 1.0
Cl Cl53 4 0.1526 0.3991 0.1561 1.0
Cl Cl54 4 0.1527 0.5747 0.7574 1.0
O O55 4 0.0754 0.4004 0.3664 1.0
O O56 4 0.1506 0.7695 0.2079 1.0
O O57 4 0.1776 0.5832 0.3870 1.0
O O58 4 0.1804 0.9766 0.1847 1.0
]
|
[0.29,0.236,0.229,0.229,0.212,0.188,0.276,0.276,0.212,0.161,0.306,0.306,0.304,0.304,0.392,0.251,0.251,0.248,0.248,0.404,1.0,0.941,0.769,0.756,0.753,0.71,0.626,0.62,0.603,0.457,0.449,0.445,0.393,0.391,0.348,0.344,0.334,0.32,0.319,0.318]
|
COD
|
2240572
|
C18H17ClN2O4
|
data_[H68.0C72.0N8Cl4O16]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [7.9792]
_cell_length_b [8.7460]
_cell_length_c [25.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C18N2ClO4]
_chemical_formula_sum '[H68.0 C72.0 N8 Cl4 O16]'
_cell_volume [1759.0559]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0050 0.9487 0.7329 1.0
H H1 4 0.0061 0.4002 0.2554 0.57
H H2 4 0.0220 0.0785 0.4297 1.0
H H3 4 0.0220 0.9445 0.1609 0.57
H H4 4 0.0353 0.8802 0.3662 1.0
H H5 4 0.0439 0.0692 0.2571 0.57
H H6 4 0.0491 0.0111 0.2524 0.43
H H7 4 0.0531 0.3666 0.3295 0.43
H H8 4 0.0594 0.3622 0.2489 0.43
H H9 4 0.0608 0.0124 0.1729 0.43
H H10 4 0.0611 0.2827 0.7559 1.0
H H11 4 0.0723 0.1140 0.1735 0.57
H H12 4 0.1006 0.3335 0.9958 1.0
H H13 4 0.1101 0.1507 0.0628 1.0
H H14 4 0.1232 0.8581 0.1977 0.43
H H15 4 0.1617 0.6701 0.9064 1.0
H H16 4 0.1618 0.5500 0.5989 1.0
H H17 4 0.1751 0.7827 0.3385 1.0
H H18 4 0.1755 0.0342 0.4652 1.0
H H19 4 0.1812 0.8098 0.3999 1.0
H H20 4 0.1866 0.9791 0.1927 0.57
H H21 4 0.2188 0.2460 0.5453 1.0
C C22 4 0.0270 0.9220 0.1915 0.43
C C23 4 0.0330 0.4550 0.2682 0.43
C C24 4 0.0115 0.5040 0.2687 0.57
C C25 4 0.0215 0.4935 0.4793 1.0
C C26 4 0.0331 0.7077 0.5565 1.0
C C27 4 0.0453 0.7501 0.8386 1.0
C C28 4 0.0492 0.3842 0.7409 1.0
C C29 4 0.0495 0.2389 0.9909 1.0
C C30 4 0.0561 0.1314 0.0308 1.0
C C31 4 0.0731 0.0109 0.1866 0.57
C C32 4 0.1023 0.4581 0.5267 1.0
C C33 4 0.1087 0.5691 0.5667 1.0
C C34 4 0.1118 0.2568 0.4719 1.0
C C35 4 0.1316 0.1120 0.4415 1.0
C C36 4 0.1523 0.8545 0.3664 1.0
C C37 4 0.1568 0.7539 0.8838 1.0
C C38 4 0.1597 0.3032 0.5204 1.0
C C39 4 0.2196 0.4477 0.7282 1.0
C C40 4 0.2459 0.0037 0.8578 1.0
C C41 4 0.2463 0.1236 0.3936 1.0
N N42 4 0.0554 0.8760 0.8066 1.0
N N43 4 0.1507 0.0030 0.8157 1.0
Cl Cl44 4 0.0400 0.8514 0.6042 1.0
O O45 4 0.0272 0.3713 0.4454 1.0
O O46 4 0.0521 0.1455 0.6716 1.0
O O47 4 0.1886 0.5497 0.2717 1.0
O O48 4 0.2240 0.5370 0.1852 0.5
O O49 4 0.2440 0.4810 0.1875 0.5
]
|
[0.229,0.229,0.247,0.284,0.284,0.239,0.258,0.258,0.315,0.315,0.251,0.204,0.204,0.226,0.52,0.129,0.337,0.337,0.4,0.4,1.0,0.984,0.695,0.593,0.593,0.541,0.514,0.514,0.43,0.421,0.368,0.239,0.236,0.23,0.226,0.217,0.215,0.21,0.209,0.207]
|
COD
|
2231443
|
C23H32ClNO4
|
data_[H64C46N2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.9721]
_cell_length_b [10.4086]
_cell_length_c [12.5189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H32C23NClO4]
_chemical_formula_sum '[H64 C46 N2 Cl2 O8]'
_cell_volume [1145.0348]
_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 0.0066 0.0416 0.6478 1.0
H H1 2 0.0074 0.1920 0.6216 1.0
H H2 2 0.0310 0.0881 0.8284 1.0
H H3 2 0.0371 0.3465 0.7792 1.0
H H4 2 0.0610 0.2894 0.9002 1.0
H H5 2 0.0813 0.3379 0.4514 1.0
H H6 2 0.1838 0.0319 0.9812 1.0
H H7 2 0.2504 0.0636 0.7577 1.0
H H8 2 0.2586 0.2165 0.7498 1.0
H H9 2 0.2722 0.3902 0.1646 1.0
H H10 2 0.2915 0.2282 0.9449 1.0
H H11 2 0.2960 0.4331 0.5554 1.0
H H12 2 0.3075 0.0471 0.4321 1.0
H H13 2 0.3656 0.0963 0.1309 1.0
H H14 2 0.3771 0.0565 0.6209 1.0
H H15 2 0.4621 0.4040 0.9577 1.0
H H16 2 0.4654 0.2463 0.2832 1.0
H H17 2 0.5050 0.1860 0.4032 1.0
H H18 2 0.5686 0.2347 0.0587 1.0
H H19 2 0.5901 0.2037 0.7146 1.0
H H20 2 0.5947 0.0390 0.5460 1.0
H H21 2 0.6103 0.4073 0.2161 1.0
H H22 2 0.6170 0.0356 0.8579 1.0
H H23 2 0.6230 0.0430 0.1566 1.0
H H24 2 0.6375 0.2453 0.3499 1.0
H H25 2 0.6450 0.3963 0.6361 1.0
H H26 2 0.6990 0.1602 0.0134 1.0
H H27 2 0.8144 0.4105 0.0718 1.0
H H28 2 0.8407 0.4184 0.4581 1.0
H H29 2 0.8679 0.1302 0.6655 1.0
H H30 2 0.8944 0.1872 0.2611 1.0
H H31 2 0.8994 0.2759 0.8189 1.0
C C32 2 0.0099 0.2765 0.8240 1.0
C C33 2 0.0308 0.2704 0.2005 1.0
C C34 2 0.0409 0.3828 0.1297 1.0
C C35 2 0.0714 0.4093 0.4968 1.0
C C36 2 0.1837 0.4300 0.1235 1.0
C C37 2 0.1979 0.4657 0.5580 1.0
C C38 2 0.2270 0.1447 0.7922 1.0
C C39 2 0.2913 0.0312 0.9732 1.0
C C40 2 0.3213 0.1498 0.9081 1.0
C C41 2 0.3938 0.0259 0.0856 1.0
C C42 2 0.4917 0.1606 0.9027 1.0
C C43 2 0.5005 0.4020 0.8924 1.0
C C44 2 0.5232 0.2850 0.8458 1.0
C C45 2 0.5307 0.2539 0.3558 1.0
C C46 2 0.5332 0.4831 0.3450 1.0
C C47 2 0.5619 0.0381 0.0814 1.0
C C48 2 0.5760 0.2831 0.7487 1.0
C C49 2 0.5875 0.4852 0.2490 1.0
C C50 2 0.5904 0.1574 0.0184 1.0
C C51 2 0.6080 0.3981 0.7021 1.0
C C52 2 0.9129 0.4411 0.0680 1.0
C C53 2 0.9286 0.4567 0.5014 1.0
C C54 2 0.9781 0.1269 0.6701 1.0
N N55 2 0.0582 0.1527 0.7846 1.0
Cl Cl56 2 0.8694 0.0408 0.3872 1.0
O O57 2 0.1361 0.2004 0.2354 1.0
O O58 2 0.5079 0.3760 0.4009 1.0
O O59 2 0.5234 0.0516 0.8425 1.0
O O60 2 0.8942 0.2535 0.2228 1.0
]
|
[0.224,0.339,0.339,0.303,0.303,0.259,0.234,0.227,0.227,0.214,0.249,0.2,0.334,0.2,0.334,0.434,0.434,0.567,0.567,0.406,1.0,0.687,0.678,0.596,0.596,0.52,0.518,0.423,0.417,0.416,0.386,0.355,0.354,0.35,0.347,0.293,0.291,0.271,0.265,0.249]
|
COD
|
2222629
|
C38H38N4NiO8
|
data_[Ni2H76C76N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8914]
_cell_length_b [8.3908]
_cell_length_c [16.4590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH38C38(NO2)4]
_chemical_formula_sum '[Ni2 H76 C76 N8 O16]'
_cell_volume [1780.1685]
_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 0.0009 0.0124 0.1280 1.0
H H2 4 0.0181 0.6391 0.2477 1.0
H H3 4 0.1200 0.2383 0.8144 1.0
H H4 4 0.1350 0.1249 0.5007 1.0
H H5 4 0.1415 0.5306 0.8896 1.0
H H6 4 0.1426 0.0150 0.6296 1.0
H H7 4 0.1521 0.6938 0.4022 1.0
H H8 4 0.1554 0.7413 0.6449 1.0
H H9 4 0.2808 0.2440 0.7552 1.0
H H10 4 0.2838 0.7402 0.2979 1.0
H H11 4 0.2993 0.6112 0.2303 1.0
H H12 4 0.3057 0.0118 0.8568 1.0
H H13 4 0.3230 0.2356 0.4416 1.0
H H14 4 0.3661 0.5284 0.8879 1.0
H H15 4 0.3752 0.7074 0.0670 1.0
H H16 4 0.3915 0.7231 0.2558 1.0
H H17 4 0.4138 0.0277 0.8151 1.0
H H18 4 0.4452 0.0362 0.6143 1.0
H H19 4 0.4650 0.6650 0.3950 1.0
C C20 4 0.0463 0.1380 0.2276 1.0
C C21 4 0.0574 0.0622 0.1529 1.0
C C22 4 0.1285 0.2106 0.2648 1.0
C C23 4 0.1403 0.0149 0.5066 1.0
C C24 4 0.1436 0.5769 0.9409 1.0
C C25 4 0.1446 0.5506 0.0841 1.0
C C26 4 0.1502 0.7423 0.9484 1.0
C C27 4 0.1519 0.7143 0.0932 1.0
C C28 4 0.1534 0.0616 0.1159 1.0
C C29 4 0.1539 0.6887 0.5258 1.0
C C30 4 0.1578 0.5124 0.5319 1.0
C C31 4 0.2245 0.2083 0.2290 1.0
C C32 4 0.2380 0.1345 0.1534 1.0
C C33 4 0.3320 0.6663 0.2749 1.0
C C34 4 0.3443 0.1330 0.1173 1.0
C C35 4 0.3658 0.5474 0.3388 1.0
C C36 4 0.3897 0.1970 0.4334 1.0
C C37 4 0.4127 0.0507 0.4036 1.0
C C38 4 0.4454 0.6822 0.0710 1.0
N N39 4 0.4796 0.2204 0.9496 1.0
N N40 4 0.4816 0.5434 0.0984 1.0
O O41 4 0.1571 0.0724 0.9720 1.0
O O42 4 0.3629 0.0278 0.0652 1.0
O O43 4 0.4077 0.2370 0.1417 1.0
O O44 4 0.4142 0.6220 0.4071 1.0
]
|
[0.376,0.119,0.355,0.376,0.165,0.167,0.479,0.66,0.264,0.195,0.276,0.097,0.755,0.454,0.117,0.266,0.307,0.743,0.229,0.253,1.0,0.971,0.927,0.927,0.683,0.498,0.483,0.453,0.396,0.386,0.362,0.342,0.311,0.304,0.27,0.257,0.255,0.255,0.242,0.239]
|
COD
|
2205617
|
C14H16N2
|
data_[H64C56N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4716]
_cell_length_b [12.4800]
_cell_length_c [16.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7N]
_chemical_formula_sum '[H64 C56 N8]'
_cell_volume [1140.0276]
_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 0.0265 0.2174 0.5506 1.0
H H1 4 0.0329 0.6227 0.4309 1.0
H H2 4 0.0369 0.3921 0.5055 1.0
H H3 4 0.0440 0.7995 0.4719 1.0
H H4 4 0.0603 0.2683 0.2308 1.0
H H5 4 0.0746 0.8719 0.7865 1.0
H H6 4 0.0836 0.0441 0.3435 1.0
H H7 4 0.1049 0.6463 0.6758 1.0
H H8 4 0.1680 0.4845 0.7760 1.0
H H9 4 0.1702 0.0847 0.9180 1.0
H H10 4 0.1710 0.0862 0.6416 1.0
H H11 4 0.1720 0.4884 0.3452 1.0
H H12 4 0.1730 0.8862 0.2077 1.0
H H13 4 0.1870 0.4880 0.0592 1.0
H H14 4 0.2417 0.0997 0.2179 1.0
H H15 4 0.2447 0.2973 0.2989 1.0
C C16 4 0.0101 0.1934 0.8453 1.0
C C17 4 0.0114 0.2991 0.8191 1.0
C C18 4 0.0258 0.6978 0.1631 1.0
C C19 4 0.0275 0.5928 0.1353 1.0
C C20 4 0.1395 0.2652 0.5720 1.0
C C21 4 0.1451 0.3698 0.5451 1.0
C C22 4 0.1482 0.6691 0.4091 1.0
C C23 4 0.1528 0.2389 0.2752 1.0
C C24 4 0.1546 0.7750 0.4338 1.0
C C25 4 0.1670 0.8421 0.7421 1.0
C C26 4 0.1748 0.1559 0.9018 1.0
C C27 4 0.1873 0.3685 0.8521 1.0
C C28 4 0.1898 0.5587 0.0769 1.0
C C29 4 0.1982 0.7693 0.1307 1.0
N N30 4 0.1909 0.4772 0.8295 1.0
N N31 4 0.1995 0.8770 0.1560 1.0
]
|
[0.265,0.158,0.236,0.309,0.249,0.23,0.406,0.299,0.339,0.168,0.205,0.564,0.445,0.299,0.118,0.611,0.363,0.487,0.533,0.588,1.0,0.71,0.671,0.603,0.388,0.251,0.228,0.227,0.217,0.216,0.183,0.176,0.167,0.157,0.15,0.15,0.122,0.114,0.109,0.107]
|
COD
|
2235690
|
C28H26N4NiO10
|
data_[Ni1H26C28N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7633]
_cell_length_b [9.8173]
_cell_length_c [9.8222]
_cell_angle_alpha [78.2600]
_cell_angle_beta [71.4890]
_cell_angle_gamma [86.5840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH26C28(N2O5)2]
_chemical_formula_sum '[Ni1 H26 C28 N4 O10]'
_cell_volume [695.0054]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0075 0.5014 0.1876 1.0
H H2 2 0.0177 0.7555 0.5834 1.0
H H3 2 0.1981 0.6249 0.2586 1.0
H H4 2 0.2282 0.2877 0.4901 1.0
H H5 2 0.2321 0.1885 0.7229 1.0
H H6 2 0.2340 0.8520 0.8900 1.0
H H7 2 0.2401 0.9873 0.1855 1.0
H H8 2 0.2440 0.8161 0.6270 1.0
H H9 2 0.3380 0.4700 0.7557 1.0
H H10 2 0.3420 0.9610 0.8560 1.0
H H11 2 0.4050 0.6524 0.8530 1.0
H H12 2 0.4061 0.2259 0.0714 1.0
H H13 2 0.4130 0.8996 0.5840 1.0
C C14 2 0.0144 0.7940 0.4895 1.0
C C15 2 0.0565 0.2613 0.0936 1.0
C C16 2 0.1251 0.4704 0.1801 1.0
C C17 2 0.1322 0.2315 0.5541 1.0
C C18 2 0.1333 0.1718 0.6942 1.0
C C19 2 0.1448 0.9322 0.2522 1.0
C C20 2 0.1562 0.8777 0.3910 1.0
C C21 2 0.1864 0.3493 0.1253 1.0
C C22 2 0.2386 0.5439 0.2230 1.0
C C23 2 0.3188 0.9170 0.4259 1.0
C C24 2 0.3636 0.3045 0.1108 1.0
C C25 2 0.4142 0.4960 0.2127 1.0
C C26 2 0.4623 0.4309 0.7378 1.0
C C27 2 0.4769 0.3779 0.1555 1.0
N N28 2 0.0029 0.9093 0.2097 1.0
N N29 2 0.3283 0.8674 0.5596 1.0
O O30 2 0.1102 0.7243 0.8427 1.0
O O31 2 0.1239 0.1762 0.0107 1.0
O O32 2 0.2600 0.9191 0.9231 1.0
O O33 2 0.4354 0.9967 0.3324 1.0
O O34 2 0.4964 0.6673 0.3215 1.0
]
|
[0.257,0.268,0.361,0.429,0.575,0.187,0.307,0.342,0.196,0.349,0.475,0.482,0.409,0.42,0.449,0.505,0.666,0.245,0.337,0.502,1.0,0.693,0.587,0.473,0.368,0.351,0.344,0.332,0.293,0.286,0.285,0.279,0.279,0.269,0.264,0.257,0.254,0.251,0.25,0.232]
|
COD
|
2204954
|
C20H19BrN4O4
|
data_[H76C80Br4N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.0270]
_cell_length_b [13.3800]
_cell_length_c [13.4160]
_cell_angle_alpha [71.3200]
_cell_angle_beta [86.1590]
_cell_angle_gamma [87.8400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C20Br(NO)4]
_chemical_formula_sum '[H76 C80 Br4 N16 O16]'
_cell_volume [2040.2974]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.2228 0.3945 1.0
H H1 2 0.0049 0.5947 0.1333 1.0
H H2 2 0.0053 0.1041 0.8736 1.0
H H3 2 0.0350 0.6108 0.7161 1.0
H H4 2 0.0664 0.2349 0.9324 1.0
H H5 2 0.0694 0.2458 0.1879 1.0
H H6 2 0.0716 0.3484 0.4958 1.0
H H7 2 0.1140 0.4774 0.5649 1.0
H H8 2 0.1181 0.4135 0.0850 1.0
H H9 2 0.1304 0.8820 0.8751 1.0
H H10 2 0.1365 0.5580 0.2565 1.0
H H11 2 0.1460 0.8871 0.5284 1.0
H H12 2 0.1517 0.7019 0.9230 1.0
H H13 2 0.1794 0.8510 0.3360 1.0
H H14 2 0.1801 0.8496 0.7786 1.0
H H15 2 0.1982 0.3007 0.3804 1.0
H H16 2 0.2018 0.6890 0.3127 1.0
H H17 2 0.2156 0.5515 0.7555 1.0
H H18 2 0.2172 0.2029 0.7615 1.0
H H19 2 0.2303 0.7459 0.9872 1.0
H H20 2 0.2794 0.7133 0.8906 1.0
H H21 2 0.2811 0.1731 0.8656 1.0
H H22 2 0.2824 0.5604 0.5204 1.0
H H23 2 0.2833 0.3517 0.7757 1.0
H H24 2 0.2893 0.4452 0.9935 1.0
H H25 2 0.2896 0.9368 0.9778 1.0
H H26 2 0.3274 0.8305 0.5614 1.0
H H27 2 0.3342 0.0705 0.7718 1.0
H H28 2 0.3442 0.8960 0.8128 1.0
H H29 2 0.3512 0.3278 0.6818 1.0
H H30 2 0.3620 0.3355 0.2663 1.0
H H31 2 0.3677 0.1382 0.1130 1.0
H H32 2 0.4003 0.0701 0.3695 1.0
H H33 2 0.4038 0.3024 0.7912 1.0
H H34 2 0.4054 0.1757 0.5996 1.0
H H35 2 0.4096 0.5139 0.4067 1.0
H H36 2 0.4139 0.3052 0.0089 1.0
H H37 2 0.4796 0.8819 0.2048 1.0
C C38 2 0.0129 0.2503 0.8825 1.0
C C39 2 0.0240 0.8278 0.1525 1.0
C C40 2 0.0297 0.6479 0.1566 1.0
C C41 2 0.0540 0.9610 0.2959 1.0
C C42 2 0.0730 0.7542 0.6195 1.0
C C43 2 0.0943 0.6552 0.6858 1.0
C C44 2 0.1044 0.8063 0.2263 1.0
C C45 2 0.1085 0.6265 0.2296 1.0
C C46 2 0.1390 0.2574 0.1519 1.0
C C47 2 0.1400 0.3816 0.4775 1.0
C C48 2 0.1436 0.8883 0.2704 1.0
C C49 2 0.1470 0.7046 0.2640 1.0
C C50 2 0.1602 0.8196 0.5736 1.0
C C51 2 0.1653 0.4585 0.5187 1.0
C C52 2 0.1683 0.3578 0.0901 1.0
C C53 2 0.1956 0.8522 0.8477 1.0
C C54 2 0.2028 0.6189 0.7093 1.0
C C55 2 0.2133 0.1741 0.1603 1.0
C C56 2 0.2159 0.3528 0.4086 1.0
C C57 2 0.2161 0.7439 0.9183 1.0
C C58 2 0.2186 0.9900 0.0827 1.0
C C59 2 0.2272 0.9756 0.2002 1.0
C C60 2 0.2657 0.5079 0.4923 1.0
C C61 2 0.2689 0.7859 0.5938 1.0
C C62 2 0.2704 0.3773 0.0356 1.0
C C63 2 0.2901 0.1996 0.7893 1.0
C C64 2 0.2913 0.6847 0.6630 1.0
C C65 2 0.3166 0.1935 0.1069 1.0
C C66 2 0.3186 0.4019 0.3817 1.0
C C67 2 0.3359 0.3041 0.7568 1.0
C C68 2 0.3416 0.4799 0.4243 1.0
C C69 2 0.3438 0.9445 0.2399 1.0
C C70 2 0.3444 0.2935 0.0451 1.0
C C71 2 0.3887 0.1076 0.4968 1.0
C C72 2 0.4019 0.9042 0.0784 1.0
C C73 2 0.4020 0.3684 0.3087 1.0
C C74 2 0.4724 0.4557 0.2355 1.0
C C75 2 0.4907 0.2661 0.4821 1.0
C C76 2 0.4918 0.1920 0.3295 1.0
C C77 2 0.4998 0.2906 0.3626 1.0
Br Br78 2 0.0808 0.0868 0.6306 1.0
Br Br79 2 0.4071 0.5742 0.1417 1.0
N N80 2 0.0789 0.0574 0.2724 1.0
N N81 2 0.1856 0.0706 0.2249 1.0
N N82 2 0.3017 0.9429 0.0380 1.0
N N83 2 0.4006 0.6503 0.6839 1.0
N N84 2 0.4172 0.9068 0.1785 1.0
N N85 2 0.4224 0.5558 0.7598 1.0
N N86 2 0.4237 0.1166 0.3946 1.0
N N87 2 0.4254 0.1821 0.5351 1.0
O O88 2 0.1414 0.0363 0.0347 1.0
O O89 2 0.2892 0.9200 0.8375 1.0
O O90 2 0.3321 0.0351 0.5499 1.0
O O91 2 0.3614 0.1293 0.7526 1.0
O O92 2 0.3684 0.9478 0.3251 1.0
O O93 2 0.4658 0.8141 0.7529 1.0
O O94 2 0.4678 0.6802 0.4744 1.0
O O95 2 0.4740 0.8704 0.0298 1.0
]
|
[0.245,0.267,0.23,0.273,0.284,0.211,0.295,0.166,0.282,0.278,0.352,0.352,0.285,0.297,0.181,0.33,0.285,0.394,0.171,0.314,1.0,0.892,0.813,0.684,0.661,0.622,0.594,0.579,0.538,0.523,0.451,0.423,0.419,0.418,0.39,0.384,0.373,0.369,0.363,0.361]
|
COD
|
2220451
|
C27H26N2O
|
data_[H104C108N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6417]
_cell_length_b [9.8599]
_cell_length_c [16.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C27N2O]
_chemical_formula_sum '[H104 C108 N8 O4]'
_cell_volume [2067.2978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0050 0.7464 0.0521 1.0
H H1 4 0.0250 0.7020 0.2924 1.0
H H2 4 0.0610 0.0980 0.3724 1.0
H H3 4 0.0865 0.7354 0.5045 1.0
H H4 4 0.0959 0.0357 0.8716 1.0
H H5 4 0.1150 0.5743 0.6130 1.0
H H6 4 0.1160 0.5900 0.8090 1.0
H H7 4 0.1286 0.1870 0.1738 1.0
H H8 4 0.1299 0.6886 0.6829 1.0
H H9 4 0.1392 0.0357 0.9736 1.0
H H10 4 0.1686 0.1536 0.9217 1.0
H H11 4 0.1960 0.5460 0.2859 1.0
H H12 4 0.2117 0.6709 0.6354 1.0
H H13 4 0.2515 0.6890 0.0042 1.0
H H14 4 0.2778 0.1960 0.3683 1.0
H H15 4 0.2907 0.2290 0.0977 1.0
H H16 4 0.2927 0.0521 0.2632 1.0
H H17 4 0.3214 0.5250 0.5550 1.0
H H18 4 0.3331 0.2274 0.8124 1.0
H H19 4 0.3420 0.6530 0.2771 1.0
H H20 4 0.3602 0.5046 0.8543 1.0
H H21 4 0.3790 0.5540 0.9824 1.0
H H22 4 0.4406 0.1302 0.2396 1.0
H H23 4 0.4570 0.6294 0.7855 1.0
H H24 4 0.4891 0.6490 0.6239 1.0
H H25 4 0.4904 0.5788 0.1677 1.0
C C26 4 0.0025 0.2178 0.6874 1.0
C C27 4 0.0230 0.0150 0.3602 1.0
C C28 4 0.0529 0.5968 0.8253 1.0
C C29 4 0.0654 0.5043 0.1155 1.0
C C30 4 0.0783 0.7385 0.0591 1.0
C C31 4 0.0905 0.2293 0.6634 1.0
C C32 4 0.1224 0.1180 0.6266 1.0
C C33 4 0.1392 0.6651 0.6289 1.0
C C34 4 0.1545 0.0582 0.9220 1.0
C C35 4 0.1939 0.5404 0.0620 1.0
C C36 4 0.2048 0.0945 0.5913 1.0
C C37 4 0.2483 0.5207 0.4203 1.0
C C38 4 0.2561 0.5612 0.3396 1.0
C C39 4 0.2595 0.5967 0.0226 1.0
C C40 4 0.2823 0.1747 0.5788 1.0
C C41 4 0.3266 0.5548 0.4951 1.0
C C42 4 0.3339 0.5140 0.0096 1.0
C C43 4 0.3378 0.6347 0.3351 1.0
C C44 4 0.3419 0.2011 0.3551 1.0
C C45 4 0.3457 0.1217 0.5356 1.0
C C46 4 0.3549 0.0682 0.3130 1.0
C C47 4 0.4123 0.6334 0.4927 1.0
C C48 4 0.4183 0.6742 0.4119 1.0
C C49 4 0.4281 0.2439 0.4373 1.0
C C50 4 0.4290 0.2074 0.5222 1.0
C C51 4 0.4465 0.0615 0.2836 1.0
C C52 4 0.4931 0.6753 0.5679 1.0
N N53 4 0.1099 0.5991 0.0775 1.0
N N54 4 0.4980 0.7474 0.9056 1.0
O O55 4 0.4515 0.5718 0.7479 1.0
]
|
[0.276,0.238,0.251,0.307,0.128,0.273,0.498,0.21,0.31,0.498,0.251,0.252,0.252,0.306,0.152,0.358,0.363,0.329,0.323,0.355,1.0,0.901,0.515,0.363,0.355,0.354,0.334,0.302,0.266,0.258,0.248,0.222,0.21,0.203,0.198,0.189,0.189,0.186,0.175,0.158]
|
COD
|
2234932
|
C13H15Cl4N3O2Sn
|
data_[Sn2H30C26N6Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6658]
_cell_length_b [9.8948]
_cell_length_c [13.5722]
_cell_angle_alpha [69.4850]
_cell_angle_beta [83.1590]
_cell_angle_gamma [67.9000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH15C13N3(Cl2O)2]
_chemical_formula_sum '[Sn2 H30 C26 N6 Cl8 O4]'
_cell_volume [893.2478]
_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
[
Sn Sn0 2 0.4717 0.9312 0.7879 1.0
H H1 2 0.0157 0.4893 0.3186 1.0
H H2 2 0.0164 0.3592 0.2741 1.0
H H3 2 0.0399 0.8671 0.5063 1.0
H H4 2 0.0545 0.6500 0.1428 1.0
H H5 2 0.0546 0.8353 0.6296 1.0
H H6 2 0.1024 0.8694 0.1412 1.0
H H7 2 0.1673 0.4882 0.7401 1.0
H H8 2 0.1898 0.3556 0.6100 1.0
H H9 2 0.1910 0.5382 0.0122 1.0
H H10 2 0.2415 0.8067 0.5610 1.0
H H11 2 0.2696 0.7454 0.4078 1.0
H H12 2 0.2744 0.9819 0.0066 1.0
H H13 2 0.3255 0.2343 0.4883 1.0
H H14 2 0.4073 0.6117 0.2930 1.0
H H15 2 0.4260 0.3700 0.3335 1.0
C C16 2 0.0608 0.5638 0.6934 1.0
C C17 2 0.1155 0.8007 0.5706 1.0
C C18 2 0.1268 0.6952 0.0889 1.0
C C19 2 0.1535 0.8254 0.0874 1.0
C C20 2 0.2055 0.6298 0.0114 1.0
C C21 2 0.2112 0.5665 0.5242 1.0
C C22 2 0.2324 0.4104 0.5453 1.0
C C23 2 0.2552 0.8922 0.0073 1.0
C C24 2 0.2802 0.6408 0.4259 1.0
C C25 2 0.3057 0.7014 0.9331 1.0
C C26 2 0.3135 0.3386 0.4734 1.0
C C27 2 0.3611 0.5615 0.3581 1.0
C C28 2 0.3977 0.6389 0.8458 1.0
N N29 2 0.1312 0.6409 0.5927 1.0
N N30 2 0.3269 0.8318 0.9307 1.0
N N31 2 0.3770 0.4130 0.3815 1.0
Cl Cl32 2 0.1664 0.0491 0.7001 1.0
Cl Cl33 2 0.2373 0.2042 0.1136 1.0
Cl Cl34 2 0.3693 0.0220 0.3748 1.0
Cl Cl35 2 0.4191 0.1604 0.8254 1.0
O O36 2 0.3917 0.5199 0.8428 1.0
O O37 2 0.4841 0.7214 0.7760 1.0
]
|
[0.322,0.411,0.27,0.415,0.579,0.666,0.516,0.518,0.374,0.454,0.413,0.672,0.419,0.303,0.55,0.138,0.549,0.304,0.504,0.566,1.0,0.313,0.294,0.286,0.269,0.261,0.26,0.253,0.25,0.249,0.248,0.243,0.24,0.235,0.23,0.228,0.222,0.221,0.219,0.213]
|
COD
|
2242336
|
C10H8N2O2Zn
|
data_[Zn8H64C80N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9560]
_cell_length_b [10.6970]
_cell_length_c [20.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH8C10(NO)2]
_chemical_formula_sum '[Zn8 H64 C80 N16 O16]'
_cell_volume [1947.7572]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1150 0.0544 0.9187 1.0
H H1 8 0.0329 0.1886 0.4536 1.0
H H2 8 0.1001 0.1208 0.5582 1.0
H H3 8 0.1018 0.0542 0.4477 1.0
H H4 8 0.1028 0.5081 0.8168 1.0
H H5 8 0.1136 0.0917 0.1837 1.0
H H6 8 0.1175 0.0472 0.7384 1.0
H H7 8 0.1992 0.2361 0.5396 1.0
H H8 8 0.2268 0.2416 0.7366 1.0
C C9 8 0.0598 0.5872 0.8174 1.0
C C10 8 0.0619 0.6949 0.3502 1.0
C C11 8 0.0711 0.1710 0.1830 1.0
C C12 8 0.0712 0.1114 0.7153 1.0
C C13 8 0.1243 0.1407 0.4581 1.0
C C14 8 0.1258 0.6857 0.8514 1.0
C C15 8 0.1366 0.2296 0.7148 1.0
C C16 8 0.1791 0.1492 0.5292 1.0
C C17 8 0.1816 0.5731 0.5428 1.0
C C18 8 0.2378 0.1890 0.4104 1.0
N N19 8 0.1512 0.6167 0.3876 1.0
N N20 8 0.2457 0.1918 0.8903 1.0
O O21 8 0.0895 0.6187 0.5829 1.0
O O22 8 0.1636 0.0309 0.0149 1.0
]
|
[0.447,0.097,0.242,0.589,0.146,0.313,0.292,0.283,0.151,0.523,0.401,0.208,0.358,0.487,0.608,0.42,0.583,0.349,0.508,0.782,1.0,0.52,0.508,0.487,0.455,0.439,0.429,0.427,0.418,0.411,0.406,0.361,0.347,0.333,0.323,0.31,0.308,0.289,0.262,0.251]
|
COD
|
2215251
|
C18H24N2O2
|
data_[H48C36N4O4]
loop_
_atom_type_symbol
_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 [8.9200]
_cell_length_b [6.4935]
_cell_length_c [14.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9NO]
_chemical_formula_sum '[H48 C36 N4 O4]'
_cell_volume [834.0962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0297 0.5043 0.8562 1.0
H H1 4 0.0560 0.6979 0.9902 1.0
H H2 4 0.0961 0.0439 0.1954 1.0
H H3 4 0.1898 0.6125 0.6522 1.0
H H4 4 0.1973 0.5059 0.4962 1.0
H H5 4 0.2953 0.1372 0.5600 1.0
H H6 4 0.3131 0.0998 0.8674 1.0
H H7 4 0.3172 0.2159 0.7191 1.0
H H8 4 0.4082 0.0166 0.4151 1.0
H H9 4 0.4370 0.2259 0.0870 1.0
H H10 4 0.4502 0.6548 0.0589 1.0
H H11 4 0.4729 0.1002 0.7312 1.0
C C12 4 0.0868 0.6242 0.8581 1.0
C C13 4 0.1025 0.7400 0.9384 1.0
C C14 4 0.1549 0.6839 0.7801 1.0
C C15 4 0.1865 0.5835 0.4420 1.0
C C16 4 0.2396 0.6344 0.2843 1.0
C C17 4 0.2558 0.5200 0.3648 1.0
C C18 4 0.3754 0.1047 0.6955 1.0
C C19 4 0.3941 0.1384 0.5943 1.0
C C20 4 0.4924 0.5188 0.0515 1.0
N N21 4 0.1458 0.5698 0.6990 1.0
O O22 4 0.2986 0.5871 0.2027 1.0
]
|
[0.335,0.335,0.325,0.203,0.188,0.184,0.681,0.136,0.484,0.305,0.39,0.222,0.315,0.52,0.563,0.239,0.315,0.538,0.445,0.683,1.0,0.893,0.496,0.464,0.289,0.231,0.21,0.186,0.15,0.148,0.121,0.109,0.109,0.107,0.096,0.095,0.092,0.091,0.089,0.086]
|
COD
|
2201935
|
C20H19NO3
|
data_[H76C80N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7460]
_cell_length_b [14.3190]
_cell_length_c [10.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20NO3]
_chemical_formula_sum '[H76 C80 N4 O12]'
_cell_volume [1689.0914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0155 0.6379 0.3730 1.0
H H1 4 0.0702 0.5406 0.4310 1.0
H H2 4 0.0780 0.2087 0.8906 1.0
H H3 4 0.0840 0.6195 0.9996 1.0
H H4 4 0.0962 0.5345 0.2231 1.0
H H5 4 0.1355 0.1275 0.5426 1.0
H H6 4 0.1388 0.7018 0.6523 1.0
H H7 4 0.1550 0.6342 0.4438 1.0
H H8 4 0.1715 0.6334 0.2273 1.0
H H9 4 0.1852 0.0648 0.3002 1.0
H H10 4 0.2043 0.0635 0.0841 1.0
H H11 4 0.2144 0.1773 0.7361 1.0
H H12 4 0.2928 0.6390 0.9493 1.0
H H13 4 0.3347 0.6295 0.6907 1.0
H H14 4 0.3394 0.1443 0.4253 1.0
H H15 4 0.3785 0.1329 0.0009 1.0
H H16 4 0.4709 0.0448 0.8455 1.0
H H17 4 0.4859 0.7123 0.1629 1.0
H H18 4 0.4968 0.0901 0.5980 1.0
C C19 4 0.0454 0.1912 0.8095 1.0
C C20 4 0.0482 0.6380 0.9202 1.0
C C21 4 0.0795 0.1445 0.6054 1.0
C C22 4 0.0825 0.6850 0.7157 1.0
C C23 4 0.0933 0.5996 0.3910 1.0
C C24 4 0.1264 0.1720 0.7190 1.0
C C25 4 0.1306 0.6595 0.8315 1.0
C C26 4 0.1506 0.5765 0.2736 1.0
C C27 4 0.2561 0.0972 0.2633 1.0
C C28 4 0.2670 0.6587 0.8655 1.0
C C29 4 0.2671 0.0943 0.1391 1.0
C C30 4 0.3348 0.5030 0.2124 1.0
C C31 4 0.3467 0.1415 0.3377 1.0
C C32 4 0.3639 0.6388 0.7746 1.0
C C33 4 0.3694 0.1344 0.0882 1.0
C C34 4 0.4253 0.7147 0.3942 1.0
C C35 4 0.4491 0.0461 0.7580 1.0
C C36 4 0.4496 0.1820 0.2877 1.0
C C37 4 0.4618 0.1781 0.1627 1.0
C C38 4 0.4788 0.5902 0.8167 1.0
N N39 4 0.3417 0.7344 0.8182 1.0
O O40 4 0.2671 0.5279 0.3059 1.0
O O41 4 0.3038 0.5180 0.1067 1.0
O O42 4 0.4019 0.6950 0.4988 1.0
]
|
[0.137,0.299,0.386,0.164,0.425,0.375,0.345,0.24,0.265,0.489,0.369,0.362,0.338,0.553,0.326,0.468,0.291,0.274,0.3,0.466,1.0,0.845,0.512,0.397,0.365,0.359,0.275,0.212,0.2,0.2,0.19,0.187,0.179,0.178,0.175,0.153,0.146,0.139,0.131,0.123]
|
COD
|
2015257
|
C18H19Cl2N3O5
|
data_[H76C72N12Cl8O20]
loop_
_atom_type_symbol
_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 [16.8445]
_cell_length_b [10.7259]
_cell_length_c [11.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18N3Cl2O5]
_chemical_formula_sum '[H76 C72 N12 Cl8 O20]'
_cell_volume [1929.6061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0189 0.5082 0.1499 1.0
H H1 4 0.0210 0.1400 0.0800 1.0
H H2 4 0.0299 0.6060 0.9226 1.0
H H3 4 0.0575 0.2200 0.4290 1.0
H H4 4 0.0664 0.1924 0.7723 1.0
H H5 4 0.0755 0.5315 0.5878 1.0
H H6 4 0.0817 0.0740 0.8587 1.0
H H7 4 0.0973 0.7370 0.7010 1.0
H H8 4 0.1179 0.0220 0.4870 1.0
H H9 4 0.1278 0.0321 0.2120 1.0
H H10 4 0.1572 0.6909 0.9356 1.0
H H11 4 0.2255 0.2290 0.2006 1.0
H H12 4 0.2402 0.2457 0.5695 1.0
H H13 4 0.2583 0.6618 0.5504 1.0
H H14 4 0.3081 0.1470 0.8805 1.0
H H15 4 0.3090 0.2121 0.6922 1.0
H H16 4 0.3948 0.6698 0.1243 1.0
H H17 4 0.4323 0.1820 0.5595 1.0
H H18 4 0.4375 0.7343 0.9575 1.0
C C19 4 0.0325 0.5380 0.8663 1.0
C C20 4 0.0410 0.5916 0.7434 1.0
C C21 4 0.0442 0.1429 0.8285 1.0
C C22 4 0.0728 0.0049 0.1664 1.0
C C23 4 0.1512 0.7351 0.8616 1.0
C C24 4 0.1908 0.5865 0.2502 1.0
C C25 4 0.1997 0.6558 0.3635 1.0
C C26 4 0.2328 0.0310 0.7621 1.0
C C27 4 0.2505 0.2156 0.6538 1.0
C C28 4 0.2518 0.6143 0.4783 1.0
C C29 4 0.2817 0.0702 0.8750 1.0
C C30 4 0.2931 0.5033 0.4835 1.0
C C31 4 0.3969 0.0899 0.3940 1.0
C C32 4 0.4197 0.0549 0.2889 1.0
C C33 4 0.4478 0.6504 0.1201 1.0
C C34 4 0.4491 0.1575 0.4901 1.0
C C35 4 0.4730 0.6877 0.0203 1.0
C C36 4 0.4998 0.0839 0.2846 1.0
N N37 4 0.0994 0.6956 0.7611 1.0
N N38 4 0.3481 0.0506 0.0911 1.0
N N39 4 0.3622 0.5115 0.6892 1.0
Cl Cl40 4 0.2999 0.0493 0.4065 1.0
Cl Cl41 4 0.4638 0.5273 0.3356 1.0
O O42 4 0.0182 0.1075 0.1435 1.0
O O43 4 0.0387 0.2178 0.9317 1.0
O O44 4 0.0988 0.0419 0.4253 1.0
O O45 4 0.1458 0.6225 0.1434 1.0
O O46 4 0.2163 0.0948 0.6525 1.0
]
|
[0.392,0.315,0.535,0.304,0.485,0.31,0.229,0.371,0.293,0.349,0.244,0.327,0.152,0.626,0.252,0.261,0.592,0.392,0.383,0.684,1.0,0.649,0.542,0.539,0.486,0.469,0.452,0.37,0.346,0.333,0.307,0.281,0.275,0.271,0.267,0.263,0.263,0.257,0.255,0.239]
|
COD
|
2312107
|
C26H29FeNO2
|
data_[Fe4H116C104N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.7256]
_cell_length_b [7.0155]
_cell_length_c [22.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH29C26NO2]
_chemical_formula_sum '[Fe4 H116 C104 N4 O8]'
_cell_volume [2171.9675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1915 0.1745 0.6313 1.0
H H1 4 0.0370 0.2050 0.8640 1.0
H H2 4 0.0454 0.0533 0.0918 0.411
H H3 4 0.0539 0.1537 0.0138 0.589
H H4 4 0.0600 0.6140 0.0663 1.0
H H5 4 0.0666 0.6511 0.3800 1.0
H H6 4 0.0751 0.5957 0.9556 1.0
H H7 4 0.0792 0.1790 0.0019 0.411
H H8 4 0.0798 0.0240 0.1246 0.589
H H9 4 0.1132 0.1154 0.7783 1.0
H H10 4 0.1495 0.6212 0.4582 1.0
H H11 4 0.1800 0.5391 0.9652 1.0
H H12 4 0.1803 0.6963 0.4058 1.0
H H13 4 0.2109 0.5073 0.6984 0.411
H H14 4 0.2227 0.2216 0.0296 0.589
H H15 4 0.2236 0.2221 0.9097 0.411
H H16 4 0.2245 0.7069 0.8102 0.589
H H17 4 0.2300 0.2092 0.9018 0.589
H H18 4 0.2340 0.6542 0.0882 1.0
H H19 4 0.2351 0.6756 0.8051 0.411
H H20 4 0.2561 0.0694 0.7604 1.0
H H21 4 0.2656 0.2005 0.0545 0.411
H H22 4 0.2663 0.0115 0.2092 0.589
H H23 4 0.3468 0.0897 0.1766 0.411
H H24 4 0.3532 0.1313 0.1494 0.589
H H25 4 0.3542 0.5429 0.2084 1.0
H H26 4 0.3556 0.5486 0.0611 0.411
H H27 4 0.3593 0.7257 0.5219 0.589
H H28 4 0.3649 0.0078 0.5842 0.589
H H29 4 0.3732 0.6229 0.5350 0.411
H H30 4 0.3807 0.1297 0.9325 0.411
H H31 4 0.3880 0.6564 0.8400 0.589
H H32 4 0.3956 0.5941 0.8351 0.411
H H33 4 0.3969 0.1700 0.9357 0.589
H H34 4 0.4051 0.5066 0.0166 0.411
H H35 4 0.4197 0.6661 0.9931 0.589
H H36 4 0.4287 0.7444 0.6567 0.411
H H37 4 0.4310 0.1263 0.5623 0.589
H H38 4 0.4326 0.7093 0.6509 0.589
H H39 4 0.4450 0.6632 0.5062 0.411
H H40 4 0.4489 0.0914 0.5894 0.411
H H41 4 0.4566 0.2149 0.3006 0.589
H H42 4 0.4585 0.6333 0.5309 0.589
H H43 4 0.4647 0.1494 0.8152 0.411
H H44 4 0.4679 0.0994 0.6410 0.589
H H45 4 0.4734 0.1274 0.3048 0.411
H H46 4 0.4764 0.1020 0.8475 0.589
H H47 4 0.4794 0.5219 0.5692 0.411
C C48 4 0.0410 0.5520 0.7643 1.0
C C49 4 0.0458 0.0215 0.6807 1.0
C C50 4 0.0538 0.0722 0.7394 1.0
C C51 4 0.0624 0.0326 0.3705 1.0
C C52 4 0.1088 0.0750 0.0973 0.411
C C53 4 0.1143 0.5948 0.9330 1.0
C C54 4 0.1161 0.1340 0.0543 0.589
C C55 4 0.1194 0.5833 0.1074 1.0
C C56 4 0.1252 0.5067 0.1671 1.0
C C57 4 0.1278 0.1460 0.0472 0.411
C C58 4 0.1290 0.7001 0.4179 1.0
C C59 4 0.1304 0.0610 0.1160 0.589
C C60 4 0.2014 0.0420 0.1569 0.411
C C61 4 0.2103 0.0400 0.3517 0.589
C C62 4 0.2104 0.0470 0.3512 0.411
C C63 4 0.2106 0.1710 0.0631 0.589
C C64 4 0.2168 0.6059 0.1195 1.0
C C65 4 0.2291 0.0190 0.7159 1.0
C C66 4 0.2321 0.1580 0.0767 0.411
C C67 4 0.2351 0.0540 0.1635 0.589
C C68 4 0.2573 0.2050 0.3930 0.411
C C69 4 0.2583 0.5950 0.8342 0.589
C C70 4 0.2620 0.1990 0.3891 0.589
C C71 4 0.2646 0.5650 0.8316 0.411
C C72 4 0.2776 0.0950 0.1448 0.411
C C73 4 0.2835 0.1210 0.1301 0.589
C C74 4 0.2839 0.5430 0.1867 1.0
C C75 4 0.3525 0.2450 0.9084 0.411
C C76 4 0.3557 0.5638 0.8521 0.589
C C77 4 0.3609 0.5170 0.8500 0.411
C C78 4 0.3611 0.2240 0.4080 0.589
C C79 4 0.4077 0.1430 0.3901 0.411
C C80 4 0.4081 0.0984 0.3873 0.589
C C81 4 0.4181 0.5240 0.0628 0.411
C C82 4 0.4255 0.7470 0.0298 0.589
C C83 4 0.4329 0.0388 0.5962 0.589
C C84 4 0.4424 0.6390 0.5473 0.411
C C85 4 0.4868 0.6435 0.0977 0.589
C C86 4 0.4884 0.6940 0.0962 0.411
C C87 4 0.4954 0.7360 0.1644 0.411
C C88 4 0.4976 0.7260 0.6554 0.589
N N89 4 0.1082 0.0108 0.3282 1.0
O O90 4 0.0592 0.5828 0.7188 1.0
O O91 4 0.0691 0.2212 0.3939 1.0
]
|
[0.589,0.174,0.589,0.224,0.348,0.431,0.417,0.088,0.455,0.177,0.289,0.742,0.361,0.952,0.326,0.336,0.215,0.395,0.564,0.394,1.0,0.667,0.57,0.509,0.473,0.414,0.407,0.395,0.366,0.339,0.318,0.296,0.263,0.262,0.244,0.237,0.236,0.227,0.214,0.208]
|
COD
|
2231685
|
C15H12N2O2
|
data_[H48C60N8O8]
loop_
_atom_type_symbol
_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 [12.6211]
_cell_length_b [8.7100]
_cell_length_c [11.2835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15(NO)2]
_chemical_formula_sum '[H48 C60 N8 O8]'
_cell_volume [1240.2777]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0006 0.1817 0.7412 1.0
H H1 4 0.0194 0.6186 0.6309 1.0
H H2 4 0.0391 0.2243 0.3522 1.0
H H3 4 0.0936 0.5805 0.0305 1.0
H H4 4 0.1296 0.1805 0.0701 1.0
H H5 4 0.1839 0.6920 0.8211 1.0
H H6 4 0.1882 0.0131 0.9256 1.0
H H7 4 0.2244 0.2137 0.2433 1.0
H H8 4 0.2549 0.0421 0.5266 1.0
H H9 4 0.3812 0.0816 0.2782 1.0
H H10 4 0.4170 0.0750 0.6224 1.0
H H11 4 0.4865 0.1215 0.8191 1.0
C C12 4 0.0155 0.7096 0.6787 1.0
C C13 4 0.1206 0.7075 0.1765 1.0
C C14 4 0.1441 0.6020 0.0890 1.0
C C15 4 0.1923 0.1262 0.0821 1.0
C C16 4 0.1979 0.7373 0.2616 1.0
C C17 4 0.2270 0.0266 0.9955 1.0
C C18 4 0.2409 0.5280 0.0865 1.0
C C19 4 0.2495 0.1460 0.1864 1.0
C C20 4 0.2955 0.6648 0.2606 1.0
C C21 4 0.3167 0.5577 0.1727 1.0
C C22 4 0.3207 0.5524 0.5148 1.0
C C23 4 0.3427 0.0680 0.2081 1.0
C C24 4 0.3762 0.5307 0.6216 1.0
C C25 4 0.3826 0.6619 0.4455 1.0
C C26 4 0.4761 0.7082 0.5256 1.0
N N27 4 0.3787 0.7111 0.3396 1.0
N N28 4 0.4678 0.6214 0.6236 1.0
O O29 4 0.4127 0.0143 0.6776 1.0
O O30 4 0.4539 0.1985 0.4945 1.0
]
|
[0.298,0.329,0.193,0.262,0.377,0.29,0.395,0.287,0.192,0.193,0.143,0.317,0.329,0.39,0.357,0.644,0.213,0.566,0.431,0.654,1.0,0.809,0.719,0.679,0.226,0.212,0.195,0.185,0.174,0.171,0.168,0.163,0.161,0.159,0.139,0.138,0.127,0.127,0.123,0.11]
|
COD
|
2022707
|
C10H7Br2NO2S
|
data_[H28.0C40S4Br8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.1195]
_cell_length_b [16.4402]
_cell_length_c [9.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C10SBr2NO2]
_chemical_formula_sum '[H28.0 C40 S4 Br8 N4 O8]'
_cell_volume [1144.9557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.7771 0.8111 0.883
H H1 4 0.0271 0.7909 0.7543 0.117
H H2 4 0.0640 0.9898 0.0955 0.117
H H3 4 0.0682 0.0952 0.6625 0.883
H H4 4 0.0820 0.1347 0.6412 0.117
H H5 4 0.0947 0.0145 0.0660 0.883
H H6 4 0.1574 0.8880 0.7143 0.883
H H7 4 0.1708 0.2927 0.3976 0.117
H H8 4 0.1731 0.9155 0.7085 0.117
H H9 4 0.1916 0.0149 0.8791 0.117
H H10 4 0.1996 0.2225 0.6523 0.883
H H11 4 0.2070 0.2261 0.1481 0.117
H H12 4 0.2090 0.0059 0.8431 0.883
H H13 4 0.2440 0.3004 0.3908 0.883
C C14 4 0.0196 0.8252 0.8631 0.883
C C15 4 0.0207 0.0991 0.5720 0.883
C C16 4 0.0300 0.1246 0.5534 0.117
C C17 4 0.0350 0.8313 0.8235 0.117
C C18 4 0.0410 0.1836 0.4521 0.117
C C19 4 0.0473 0.1703 0.4973 0.883
C C20 4 0.0570 0.9494 0.0260 0.117
C C21 4 0.0755 0.9664 0.0142 0.883
C C22 4 0.0810 0.5530 0.5250 0.117
C C23 4 0.0840 0.3401 0.0950 0.117
C C24 4 0.0980 0.5450 0.5332 0.883
C C25 4 0.0981 0.3474 0.0477 0.883
C C26 4 0.1133 0.8911 0.8058 0.883
C C27 4 0.1210 0.9053 0.7960 0.117
C C28 4 0.1320 0.9644 0.8980 0.117
C C29 4 0.1420 0.2646 0.4859 0.117
C C30 4 0.1428 0.9614 0.8819 0.883
C C31 4 0.1438 0.2413 0.5639 0.883
C C32 4 0.1830 0.2561 0.0610 0.117
C C33 4 0.2021 0.2803 0.9789 0.883
S S34 4 0.0403 0.5555 0.7052 0.883
S S35 4 0.0640 0.5559 0.7150 0.117
Br Br36 4 0.0090 0.1916 0.9461 0.117
Br Br37 4 0.0111 0.1955 0.9409 0.883
Br Br38 4 0.0407 0.6705 0.0833 0.117
Br Br39 4 0.0452 0.6735 0.1041 0.883
N N40 4 0.0977 0.3619 0.1761 0.883
N N41 4 0.0820 0.3680 0.2080 0.117
O O42 4 0.0069 0.6063 0.4616 0.883
O O43 4 0.1961 0.4961 0.4757 0.883
O O44 4 0.0170 0.3799 0.9850 0.117
O O45 4 0.1580 0.5092 0.4600 0.117
]
|
[0.928,0.607,0.39,0.607,0.39,0.531,0.627,0.647,0.647,0.868,0.531,0.433,0.575,0.601,0.433,0.575,0.601,0.391,0.391,0.472,1.0,0.986,0.961,0.935,0.917,0.843,0.813,0.803,0.803,0.799,0.79,0.774,0.768,0.752,0.749,0.702,0.699,0.671,0.635,0.626]
|
COD
|
2229372
|
C8H6INS
|
data_[H24C32S4I4N4]
loop_
_atom_type_symbol
_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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3255]
_cell_length_b [7.6967]
_cell_length_c [16.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C8SIN]
_chemical_formula_sum '[H24 C32 S4 I4 N4]'
_cell_volume [884.7569]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0813 0.0749 0.6971 1.0
H H1 4 0.1150 0.2338 0.3552 1.0
H H2 4 0.1551 0.0746 0.6246 1.0
H H3 4 0.2480 0.1958 0.7158 1.0
H H4 4 0.3597 0.0916 0.4826 1.0
H H5 4 0.4823 0.5147 0.6516 1.0
C C6 4 0.0020 0.7135 0.3903 1.0
C C7 4 0.1326 0.1454 0.6669 1.0
C C8 4 0.1477 0.0386 0.9266 1.0
C C9 4 0.1871 0.2100 0.9143 1.0
C C10 4 0.2598 0.5425 0.5158 1.0
C C11 4 0.3330 0.2058 0.4903 1.0
C C12 4 0.4083 0.0415 0.0928 1.0
C C13 4 0.4426 0.2113 0.0793 1.0
S S14 4 0.1786 0.7481 0.0098 1.0
I I15 4 0.3389 0.6499 0.8062 1.0
N N16 4 0.0018 0.5615 0.3564 1.0
]
|
[0.294,0.283,0.248,0.25,0.312,0.399,0.36,0.383,0.518,0.5,0.651,0.395,0.528,0.36,0.319,0.544,0.538,0.407,0.526,0.358,1.0,0.316,0.298,0.279,0.272,0.24,0.229,0.227,0.2,0.2,0.196,0.195,0.193,0.185,0.183,0.182,0.18,0.175,0.173,0.172]
|
COD
|
2012029
|
C26H24Cl2NiP2
|
data_[Ni2P4H48C52Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.3503]
_cell_length_b [7.9901]
_cell_length_c [12.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NiP2H24(C13Cl)2]
_chemical_formula_sum '[Ni2 P4 H48 C52 Cl4]'
_cell_volume [1247.0648]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0023 0.0000 1.0
P P1 4 0.0123 0.8088 0.1263 1.0
H H2 4 0.0159 0.5156 0.1054 1.0
H H3 4 0.0289 0.9282 0.3543 1.0
H H4 4 0.0732 0.2675 0.4277 1.0
H H5 4 0.0907 0.9598 0.5865 1.0
H H6 4 0.0967 0.5886 0.0144 1.0
H H7 4 0.1136 0.4315 0.6042 1.0
H H8 4 0.1189 0.6227 0.3715 1.0
H H9 4 0.1750 0.2628 0.0675 1.0
H H10 4 0.2069 0.1124 0.4405 1.0
H H11 4 0.2078 0.7380 0.9933 1.0
H H12 4 0.2125 0.9468 0.2083 1.0
H H13 4 0.2326 0.3741 0.2689 1.0
C C14 4 0.0186 0.6075 0.9597 1.0
C C15 4 0.0432 0.8935 0.7048 1.0
C C16 4 0.0763 0.8257 0.8232 1.0
C C17 4 0.1145 0.9126 0.6692 1.0
C C18 4 0.1442 0.2721 0.5046 1.0
C C19 4 0.1465 0.7900 0.2718 1.0
C C20 4 0.1684 0.3696 0.6086 1.0
C C21 4 0.1727 0.6882 0.3763 1.0
C C22 4 0.1825 0.7808 0.9088 1.0
C C23 4 0.2190 0.8627 0.7549 1.0
C C24 4 0.2235 0.1810 0.5123 1.0
C C25 4 0.2281 0.8789 0.2800 1.0
C C26 4 0.2471 0.2974 0.1266 1.0
Cl Cl27 4 0.0245 0.1844 0.1482 1.0
]
|
[0.367,0.283,0.392,0.926,0.258,0.61,0.802,0.597,0.755,0.164,0.559,0.564,0.258,0.157,0.473,0.359,0.405,0.315,0.776,0.247,1.0,0.866,0.785,0.746,0.741,0.74,0.727,0.723,0.704,0.702,0.698,0.696,0.668,0.563,0.495,0.494,0.492,0.485,0.471,0.47]
|
COD
|
2222920
|
C13H15NO3
|
data_[H60C52N4O12]
loop_
_atom_type_symbol
_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 [11.8850]
_cell_length_b [5.9244]
_cell_length_c [16.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13NO3]
_chemical_formula_sum '[H60 C52 N4 O12]'
_cell_volume [1162.3028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0068 0.6539 0.9529 1.0
H H1 4 0.0133 0.1446 0.7182 1.0
H H2 4 0.0528 0.0375 0.3386 1.0
H H3 4 0.0796 0.5153 0.1667 1.0
H H4 4 0.0797 0.5089 0.5614 1.0
H H5 4 0.0931 0.0120 0.1560 1.0
H H6 4 0.1617 0.1729 0.1065 1.0
H H7 4 0.2132 0.5611 0.9171 1.0
H H8 4 0.2321 0.7105 0.9953 1.0
H H9 4 0.2815 0.5462 0.7680 1.0
H H10 4 0.3069 0.6621 0.6385 1.0
H H11 4 0.3727 0.0176 0.6177 1.0
H H12 4 0.4168 0.2298 0.2254 1.0
H H13 4 0.4170 0.1912 0.3897 1.0
H H14 4 0.4817 0.7128 0.9589 1.0
C C15 4 0.0063 0.7365 0.9020 1.0
C C16 4 0.0100 0.0663 0.6675 1.0
C C17 4 0.0910 0.0942 0.1062 1.0
C C18 4 0.1201 0.6481 0.4045 1.0
C C19 4 0.2246 0.7149 0.9366 1.0
C C20 4 0.3090 0.6899 0.7596 1.0
C C21 4 0.3239 0.7398 0.1821 1.0
C C22 4 0.3349 0.6966 0.4130 1.0
C C23 4 0.3358 0.6627 0.3234 1.0
C C24 4 0.3634 0.5264 0.1698 1.0
C C25 4 0.3678 0.0435 0.9466 1.0
C C26 4 0.3746 0.0539 0.8100 1.0
C C27 4 0.3899 0.1260 0.7338 1.0
N N28 4 0.3929 0.1720 0.8844 1.0
O O29 4 0.1293 0.0445 0.8833 1.0
O O30 4 0.3767 0.0999 0.0180 1.0
O O31 4 0.4207 0.6467 0.9477 1.0
]
|
[0.51,0.292,0.696,0.525,0.205,0.707,0.205,0.366,0.707,0.265,0.155,0.11,0.911,0.717,0.547,0.25,0.239,0.518,0.186,0.166,1.0,0.959,0.835,0.333,0.333,0.261,0.246,0.236,0.236,0.221,0.209,0.194,0.193,0.182,0.169,0.168,0.168,0.167,0.164,0.16]
|
COD
|
2233810
|
C8H10CdN10
|
data_[Cd4H40C32N40]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4565]
_cell_length_b [18.8740]
_cell_length_c [10.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH10(C4N5)2]
_chemical_formula_sum '[Cd4 H40 C32 N40]'
_cell_volume [1273.2693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2532 0.5381 0.4437 1.0
H H1 4 0.0667 0.6908 0.8331 1.0
H H2 4 0.0915 0.1534 0.3595 1.0
H H3 4 0.0972 0.1503 0.9379 1.0
H H4 4 0.1231 0.1170 0.4970 1.0
H H5 4 0.1927 0.5388 0.1039 1.0
H H6 4 0.3012 0.7083 0.2973 1.0
H H7 4 0.3214 0.1005 0.1919 1.0
H H8 4 0.3258 0.2450 0.4202 1.0
H H9 4 0.3548 0.2088 0.5578 1.0
H H10 4 0.4405 0.5934 0.9540 1.0
C C11 4 0.0259 0.1773 0.0004 1.0
C C12 4 0.0618 0.7354 0.8748 1.0
C C13 4 0.1899 0.7092 0.3562 1.0
C C14 4 0.1913 0.1460 0.4307 1.0
C C15 4 0.2552 0.2167 0.4866 1.0
C C16 4 0.3236 0.5583 0.1267 1.0
C C17 4 0.4133 0.0917 0.2616 1.0
C C18 4 0.4581 0.5882 0.0439 1.0
N N19 4 0.0515 0.5169 0.6291 1.0
N N20 4 0.0769 0.2437 0.0341 1.0
N N21 4 0.0800 0.5353 0.7343 1.0
N N22 4 0.1107 0.5523 0.8412 1.0
N N23 4 0.1350 0.6543 0.4354 1.0
N N24 4 0.3753 0.1092 0.3837 1.0
N N25 4 0.4047 0.5604 0.2487 1.0
N N26 4 0.4382 0.1494 0.7715 1.0
N N27 4 0.4444 0.1100 0.8565 1.0
N N28 4 0.4445 0.0708 0.9463 1.0
]
|
[0.185,0.712,0.508,0.61,0.259,0.327,0.36,0.427,0.644,0.104,0.823,0.643,0.239,0.417,0.693,0.618,0.321,0.318,0.769,0.325,1.0,0.962,0.862,0.756,0.688,0.588,0.543,0.515,0.498,0.478,0.47,0.469,0.459,0.459,0.453,0.445,0.441,0.432,0.419,0.403]
|
COD
|
2226231
|
C10H10N2O
|
data_[H80C80N16O8]
loop_
_atom_type_symbol
_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 [15.8724]
_cell_length_b [6.0971]
_cell_length_c [17.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C10N2O]
_chemical_formula_sum '[H80 C80 N16 O8]'
_cell_volume [1735.0684]
_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 0.0260 0.1949 0.1807 1.0
H H1 8 0.0645 0.1340 0.5120 1.0
H H2 8 0.0788 0.2476 0.7487 1.0
H H3 8 0.1272 0.2455 0.3743 1.0
H H4 8 0.1469 0.1483 0.8062 1.0
H H5 8 0.1633 0.0686 0.1574 1.0
H H6 8 0.1743 0.3318 0.7476 1.0
H H7 8 0.1930 0.3207 0.3091 1.0
H H8 8 0.2078 0.4117 0.5217 1.0
H H9 8 0.2473 0.2386 0.9201 1.0
C C10 8 0.0311 0.2270 0.9262 1.0
C C11 8 0.0373 0.4676 0.1152 1.0
C C12 8 0.0625 0.2742 0.1491 1.0
C C13 8 0.0908 0.4172 0.5677 1.0
C C14 8 0.1077 0.4561 0.8345 1.0
C C15 8 0.1287 0.2808 0.7795 1.0
C C16 8 0.1440 0.2006 0.1348 1.0
C C17 8 0.1463 0.3520 0.3398 1.0
C C18 8 0.1715 0.4905 0.5537 1.0
C C19 8 0.1975 0.3157 0.0882 1.0
N N20 8 0.0374 0.4109 0.8811 1.0
N N21 8 0.0472 0.2330 0.5432 1.0
O O22 8 0.0863 0.0873 0.9365 1.0
]
|
[0.335,0.375,0.622,0.417,0.22,0.642,0.247,0.328,0.728,0.739,0.3,0.77,0.685,0.907,0.956,0.768,0.696,0.8,0.968,0.883,1.0,0.946,0.937,0.71,0.689,0.476,0.388,0.371,0.304,0.295,0.262,0.216,0.205,0.201,0.198,0.194,0.191,0.19,0.182,0.18]
|
COD
|
2216793
|
C20H28BiClN4O13
|
data_[Bi4H112C80N16Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2622]
_cell_length_b [29.4320]
_cell_length_c [9.6869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiH28C20N4ClO13]
_chemical_formula_sum '[Bi4 H112 C80 N16 Cl4 O52]'
_cell_volume [2665.9345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0467 0.6689 0.0244 1.0
H H1 4 0.0114 0.1510 0.9285 1.0
H H2 4 0.0164 0.0720 0.1399 1.0
H H3 4 0.0345 0.6592 0.4379 1.0
H H4 4 0.0579 0.5168 0.2400 1.0
H H5 4 0.1233 0.0384 0.6481 1.0
H H6 4 0.1263 0.1645 0.0891 1.0
H H7 4 0.1803 0.2220 0.2539 1.0
H H8 4 0.2449 0.7281 0.4332 1.0
H H9 4 0.2487 0.5665 0.7576 1.0
H H10 4 0.2632 0.5536 0.2343 0.514
H H11 4 0.2786 0.0587 0.0283 1.0
H H12 4 0.2846 0.0324 0.5814 1.0
H H13 4 0.2892 0.6852 0.4872 1.0
H H14 4 0.3186 0.5124 0.6290 1.0
H H15 4 0.3209 0.5111 0.2828 0.514
H H16 4 0.3218 0.1445 0.9600 1.0
H H17 4 0.3275 0.0502 0.4534 1.0
H H18 4 0.3275 0.6611 0.8527 1.0
H H19 4 0.3407 0.7290 0.0863 1.0
H H20 4 0.3543 0.5747 0.0532 0.486
H H21 4 0.3640 0.6107 0.5257 1.0
H H22 4 0.3659 0.2190 0.4670 1.0
H H23 4 0.4053 0.0690 0.6189 1.0
H H24 4 0.4117 0.6176 0.6797 1.0
H H25 4 0.4146 0.5381 0.1494 0.486
H H26 4 0.4649 0.0638 0.9372 1.0
H H27 4 0.4651 0.6456 0.9355 1.0
H H28 4 0.4665 0.0199 0.9872 1.0
H H29 4 0.4673 0.7240 0.7874 1.0
H H30 4 0.4886 0.1406 0.2047 1.0
C C31 4 0.0044 0.2174 0.9759 1.0
C C32 4 0.0187 0.0110 0.2349 1.0
C C33 4 0.0291 0.1688 0.0176 1.0
C C34 4 0.0469 0.5674 0.8501 1.0
C C35 4 0.0620 0.0439 0.1620 1.0
C C36 4 0.0870 0.5308 0.7718 1.0
C C37 4 0.0913 0.7310 0.6849 1.0
C C38 4 0.1741 0.0347 0.1221 1.0
C C39 4 0.2006 0.5389 0.7325 1.0
C C40 4 0.2063 0.0953 0.5075 1.0
C C41 4 0.2126 0.2119 0.7816 1.0
C C42 4 0.2214 0.1369 0.4249 1.0
C C43 4 0.2436 0.5065 0.6565 1.0
C C44 4 0.3157 0.0584 0.5435 1.0
C C45 4 0.3226 0.2133 0.9364 1.0
C C46 4 0.3635 0.1710 0.0110 1.0
C C47 4 0.3894 0.2471 0.5144 1.0
C C48 4 0.4633 0.1687 0.1568 1.0
C C49 4 0.4723 0.7082 0.2656 1.0
C C50 4 0.4894 0.2496 0.1610 1.0
N N51 4 0.0589 0.2481 0.5622 1.0
N N52 4 0.0703 0.0622 0.6195 1.0
N N53 4 0.1003 0.0968 0.5409 1.0
N N54 4 0.1561 0.2479 0.2095 1.0
Cl Cl55 4 0.1881 0.6186 0.2706 1.0
O O56 4 0.1202 0.7270 0.2117 1.0
O O57 4 0.1204 0.6020 0.8930 1.0
O O58 4 0.1261 0.1686 0.3936 1.0
O O59 4 0.1310 0.7011 0.7832 1.0
O O60 4 0.1708 0.1755 0.7129 1.0
O O61 4 0.2118 0.0677 0.0467 1.0
O O62 4 0.2912 0.5292 0.2080 0.514
O O63 4 0.2945 0.7130 0.5124 1.0
O O64 4 0.3224 0.1396 0.3877 1.0
O O65 4 0.3725 0.7038 0.1201 1.0
O O66 4 0.3894 0.6415 0.8555 1.0
O O67 4 0.4145 0.0433 0.9531 1.0
O O68 4 0.4310 0.5642 0.1220 0.486
O O69 4 0.4329 0.6060 0.6112 1.0
]
|
[0.344,0.111,0.323,0.292,0.32,0.174,0.613,0.233,0.306,0.724,0.493,0.617,0.6,0.321,0.302,0.446,0.665,0.134,0.492,0.475,1.0,0.836,0.579,0.553,0.544,0.425,0.416,0.414,0.412,0.38,0.37,0.324,0.323,0.319,0.302,0.299,0.297,0.296,0.294,0.292]
|
COD
|
2222423
|
C20H20ClN3O4
|
data_[H160C160N24Cl8O32]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [11.1670]
_cell_length_b [11.1500]
_cell_length_c [30.9090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H20C20N3ClO4]
_chemical_formula_sum '[H160 C160 N24 Cl8 O32]'
_cell_volume [3820.1016]
_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 0.0105 0.2512 0.3647 1.0
H H1 4 0.0114 0.3884 0.3083 1.0
H H2 4 0.0252 0.0733 0.4324 1.0
H H3 4 0.0486 0.4667 0.1697 1.0
H H4 4 0.0733 0.4078 0.7843 1.0
H H5 4 0.0744 0.4918 0.0472 1.0
H H6 4 0.0800 0.0114 0.5568 1.0
H H7 4 0.0814 0.0616 0.3182 1.0
H H8 4 0.0906 0.3049 0.4344 1.0
H H9 4 0.1252 0.1199 0.1155 1.0
H H10 4 0.1257 0.2373 0.6003 1.0
H H11 4 0.1553 0.2265 0.8014 1.0
H H12 4 0.1876 0.1115 0.6065 1.0
H H13 4 0.1910 0.4885 0.4869 1.0
H H14 4 0.1950 0.1587 0.0878 1.0
H H15 4 0.2045 0.4037 0.5137 1.0
H H16 4 0.2118 0.3798 0.2606 1.0
H H17 4 0.2218 0.1751 0.8731 1.0
H H18 4 0.2255 0.1401 0.9458 1.0
H H19 4 0.2261 0.4203 0.0916 1.0
H H20 4 0.2567 0.2111 0.0181 1.0
H H21 4 0.2647 0.3256 0.6577 1.0
H H22 4 0.2801 0.0017 0.2941 1.0
H H23 4 0.3095 0.3201 0.5847 1.0
H H24 4 0.3180 0.2502 0.3389 1.0
H H25 4 0.3189 0.0413 0.1683 1.0
H H26 4 0.3222 0.1978 0.6661 1.0
H H27 4 0.3245 0.3044 0.7299 1.0
H H28 4 0.3319 0.0195 0.0031 1.0
H H29 4 0.3501 0.1945 0.9370 1.0
H H30 4 0.3709 0.1939 0.5930 1.0
H H31 4 0.3805 0.2675 0.0093 1.0
H H32 4 0.3913 0.4470 0.3438 1.0
H H33 4 0.3926 0.3595 0.8012 1.0
H H34 4 0.3985 0.3437 0.1363 1.0
H H35 4 0.3993 0.0172 0.7384 1.0
H H36 4 0.4055 0.3040 0.2646 1.0
H H37 4 0.4091 0.2062 0.4669 1.0
H H38 4 0.4564 0.0778 0.9971 1.0
H H39 4 0.4960 0.3703 0.5125 1.0
C C40 4 0.0422 0.3277 0.3701 1.0
C C41 4 0.0430 0.4094 0.3365 1.0
C C42 4 0.0553 0.0845 0.2896 1.0
C C43 4 0.0896 0.3614 0.4122 1.0
C C44 4 0.0925 0.4734 0.8452 1.0
C C45 4 0.0930 0.1029 0.2136 1.0
C C46 4 0.1010 0.3897 0.8132 1.0
C C47 4 0.1329 0.0711 0.2572 1.0
C C48 4 0.1356 0.4505 0.8891 1.0
C C49 4 0.1492 0.2822 0.8234 1.0
C C50 4 0.1523 0.1595 0.5430 1.0
C C51 4 0.1857 0.3339 0.8997 1.0
C C52 4 0.1870 0.1861 0.5903 1.0
C C53 4 0.1874 0.4348 0.1160 1.0
C C54 4 0.1891 0.4100 0.1968 1.0
C C55 4 0.1908 0.2514 0.8667 1.0
C C56 4 0.2463 0.4030 0.1576 1.0
C C57 4 0.2494 0.3742 0.2354 1.0
C C58 4 0.2504 0.0246 0.2659 1.0
C C59 4 0.2709 0.0487 0.1908 1.0
C C60 4 0.2820 0.2051 0.9533 1.0
C C61 4 0.3075 0.2459 0.6009 1.0
C C62 4 0.3212 0.0129 0.2331 1.0
C C63 4 0.3249 0.2019 0.0017 1.0
C C64 4 0.3271 0.2719 0.6500 1.0
C C65 4 0.3512 0.2818 0.3655 1.0
C C66 4 0.3579 0.2153 0.4026 1.0
C C67 4 0.3609 0.3552 0.1612 1.0
C C68 4 0.3654 0.3298 0.2381 1.0
C C69 4 0.3867 0.0842 0.0129 1.0
C C70 4 0.3957 0.3991 0.3686 1.0
C C71 4 0.4014 0.3366 0.7365 1.0
C C72 4 0.4057 0.2553 0.4424 1.0
C C73 4 0.4200 0.3247 0.2010 1.0
C C74 4 0.4273 0.0685 0.0609 1.0
C C75 4 0.4426 0.3694 0.7795 1.0
C C76 4 0.4452 0.4431 0.4077 1.0
C C77 4 0.4508 0.3753 0.4457 1.0
C C78 4 0.4739 0.3518 0.7040 1.0
C C79 4 0.4998 0.4182 0.4880 1.0
N N80 4 0.0354 0.4892 0.5686 1.0
N N81 4 0.0489 0.0229 0.4922 1.0
N N82 4 0.0823 0.4829 0.1110 1.0
N N83 4 0.0924 0.0571 0.5353 1.0
N N84 4 0.1334 0.4699 0.4222 1.0
N N85 4 0.1629 0.0908 0.1811 1.0
Cl Cl86 4 0.0670 0.2328 0.7037 1.0
Cl Cl87 4 0.3021 0.0701 0.3985 1.0
O O88 4 0.0749 0.4519 0.1951 1.0
O O89 4 0.1208 0.1480 0.0898 1.0
O O90 4 0.1701 0.2282 0.5137 1.0
O O91 4 0.2190 0.4786 0.5135 1.0
O O92 4 0.2248 0.3174 0.9422 1.0
O O93 4 0.3704 0.0997 0.0901 1.0
O O94 4 0.4426 0.3255 0.6612 1.0
O O95 4 0.4881 0.4409 0.9084 1.0
]
|
[0.425,0.418,0.4,0.409,0.409,0.414,0.404,0.4,0.193,0.193,0.232,0.437,0.429,0.219,0.128,0.128,0.403,0.418,0.507,0.323,1.0,0.985,0.873,0.867,0.659,0.648,0.592,0.592,0.51,0.457,0.45,0.443,0.44,0.415,0.41,0.375,0.344,0.331,0.302,0.298]
|
COD
|
2207481
|
C14H14N4OS
|
data_[H56C56S4N16O4]
loop_
_atom_type_symbol
_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 [11.0871]
_cell_length_b [11.8713]
_cell_length_c [12.0846]
_cell_angle_alpha [117.3080]
_cell_angle_beta [96.2170]
_cell_angle_gamma [100.1950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C14SN4O]
_chemical_formula_sum '[H56 C56 S4 N16 O4]'
_cell_volume [1357.9302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0075 0.4889 0.1463 1.0
H H1 2 0.0497 0.7352 0.9951 1.0
H H2 2 0.0509 0.5059 0.6690 1.0
H H3 2 0.0545 0.3502 0.3547 1.0
H H4 2 0.0556 0.1221 0.0295 1.0
H H5 2 0.0801 0.7201 0.4232 1.0
H H6 2 0.0820 0.0930 0.2300 1.0
H H7 2 0.0890 0.7009 0.6551 1.0
H H8 2 0.0941 0.3173 0.0172 1.0
H H9 2 0.1165 0.4740 0.2289 1.0
H H10 2 0.1428 0.6217 0.7933 1.0
H H11 2 0.1460 0.2380 0.1547 1.0
H H12 2 0.1507 0.9611 0.2769 1.0
H H13 2 0.2150 0.8274 0.3497 1.0
H H14 2 0.2489 0.6012 0.4622 1.0
H H15 2 0.3024 0.7558 0.7057 1.0
H H16 2 0.3248 0.5416 0.6089 1.0
H H17 2 0.3362 0.5086 0.4029 1.0
H H18 2 0.3420 0.8551 0.5547 1.0
H H19 2 0.3429 0.3426 0.1313 1.0
H H20 2 0.3532 0.1482 0.9619 1.0
H H21 2 0.3813 0.6922 0.3714 1.0
H H22 2 0.4090 0.9740 0.8310 1.0
H H23 2 0.4199 0.7512 0.7868 1.0
H H24 2 0.4638 0.5910 0.6029 1.0
H H25 2 0.4816 0.9016 0.5488 1.0
H H26 2 0.4974 0.4695 0.7894 1.0
H H27 2 0.4998 0.6868 0.4506 1.0
C C28 2 0.0244 0.0619 0.6941 1.0
C C29 2 0.0278 0.6865 0.7020 1.0
C C30 2 0.0300 0.8182 0.8166 1.0
C C31 2 0.0320 0.3020 0.0628 1.0
C C32 2 0.0323 0.4316 0.1764 1.0
C C33 2 0.0536 0.7730 0.3930 1.0
C C34 2 0.0573 0.5891 0.7438 1.0
C C35 2 0.0609 0.2049 0.1044 1.0
C C36 2 0.0684 0.2120 0.6092 1.0
C C37 2 0.0718 0.9734 0.7339 1.0
C C38 2 0.0947 0.9189 0.3064 1.0
C C39 2 0.1076 0.1306 0.6521 1.0
C C40 2 0.1338 0.8376 0.3500 1.0
C C41 2 0.1584 0.8792 0.9004 1.0
C C42 2 0.3349 0.5943 0.4698 1.0
C C43 2 0.3810 0.6068 0.5984 1.0
C C44 2 0.3868 0.7440 0.7055 1.0
C C45 2 0.3891 0.6676 0.0250 1.0
C C46 2 0.3935 0.5518 0.9195 1.0
C C47 2 0.3985 0.1557 0.2914 1.0
C C48 2 0.4120 0.3409 0.0938 1.0
C C49 2 0.4160 0.6999 0.4526 1.0
C C50 2 0.4179 0.2232 0.9903 1.0
C C51 2 0.4240 0.8376 0.5598 1.0
C C52 2 0.4658 0.9045 0.1788 1.0
C C53 2 0.4689 0.8530 0.6915 1.0
C C54 2 0.4835 0.7843 0.0702 1.0
C C55 2 0.4941 0.5468 0.8593 1.0
S S56 2 0.2564 0.6362 0.0762 1.0
S S57 2 0.2601 0.1357 0.6408 1.0
N N58 2 0.0056 0.0907 0.2225 1.0
N N59 2 0.1599 0.2723 0.5703 1.0
N N60 2 0.2127 0.4761 0.9567 1.0
N N61 2 0.2551 0.9195 0.9664 1.0
N N62 2 0.2641 0.2419 0.5818 1.0
N N63 2 0.2910 0.4466 0.8848 1.0
N N64 2 0.2998 0.1679 0.2808 1.0
N N65 2 0.4617 0.9790 0.7946 1.0
O O66 2 0.1798 0.9627 0.7299 1.0
O O67 2 0.3848 0.8948 0.2379 1.0
]
|
[0.25,0.262,0.21,0.342,0.486,0.331,0.363,0.321,0.18,0.227,0.318,0.211,0.426,0.546,0.301,0.291,0.196,0.431,0.27,0.205,1.0,0.758,0.519,0.5,0.465,0.43,0.426,0.425,0.424,0.409,0.403,0.305,0.29,0.285,0.273,0.253,0.25,0.24,0.235,0.211]
|
COD
|
2212447
|
C33H28N16S4
|
data_[H56C66S8N32]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [16.2130]
_cell_length_b [7.1194]
_cell_length_c [17.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H28C33(SN4)4]
_chemical_formula_sum '[H56 C66 S8 N32]'
_cell_volume [1801.7378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0125 0.4624 0.3725 1.0
H H1 4 0.0262 0.2045 0.0715 1.0
H H2 4 0.0766 0.1732 0.9315 1.0
H H3 4 0.0935 0.4183 0.7591 1.0
H H4 4 0.1441 0.0588 0.3899 1.0
H H5 4 0.1603 0.4365 0.0006 1.0
H H6 4 0.2373 0.4453 0.3351 1.0
H H7 4 0.2771 0.1864 0.2815 1.0
H H8 4 0.2992 0.0296 0.4180 1.0
H H9 4 0.3130 0.4746 0.0245 1.0
H H10 4 0.3988 0.1726 0.6251 1.0
H H11 4 0.4039 0.4206 0.7282 1.0
H H12 4 0.4776 0.0208 0.6548 1.0
H H13 4 0.4899 0.4323 0.8196 1.0
C C14 4 0.0460 0.4062 0.1583 1.0
C C15 4 0.0685 0.2524 0.1249 1.0
C C16 4 0.1093 0.4776 0.2370 1.0
C C17 4 0.1383 0.1861 0.9423 1.0
C C18 4 0.1551 0.1711 0.1721 1.0
C C19 4 0.1785 0.0476 0.9175 1.0
C C20 4 0.1881 0.3443 0.9830 1.0
C C21 4 0.1947 0.3962 0.2822 1.0
C C22 4 0.2185 0.2422 0.2503 1.0
C C23 4 0.2582 0.0517 0.6420 1.0
C C24 4 0.2707 0.0654 0.9334 1.0
C C25 4 0.2791 0.3670 0.9979 1.0
C C26 4 0.3187 0.2261 0.9723 1.0
C C27 4 0.4374 0.0889 0.6718 1.0
C C28 4 0.4450 0.3464 0.7778 1.0
C C29 4 0.4478 0.2630 0.9325 1.0
C C30 2 0.5000 0.2100 0.7500 1.0
S S31 4 0.3607 0.0792 0.1840 1.0
S S32 4 0.3742 0.2498 0.8231 1.0
N N33 4 0.1115 0.1267 0.5975 1.0
N N34 4 0.1519 0.2584 0.5775 1.0
N N35 4 0.1777 0.0072 0.1396 1.0
N N36 4 0.2436 0.2174 0.6047 1.0
N N37 4 0.4138 0.2469 0.9884 1.0
N N38 4 0.4393 0.2861 0.4400 1.0
N N39 4 0.4606 0.2882 0.5241 1.0
N N40 4 0.4870 0.2617 0.0689 1.0
]
|
[0.408,0.289,0.381,0.177,0.362,0.358,0.135,0.579,0.218,0.483,0.29,0.421,0.138,0.405,0.323,0.83,0.367,0.194,0.586,0.223,1.0,0.931,0.758,0.742,0.74,0.738,0.735,0.696,0.64,0.635,0.537,0.489,0.469,0.411,0.407,0.403,0.402,0.376,0.371,0.326]
|
COD
|
2015200
|
C13H10N4O3
|
data_[H40C52N16O12]
loop_
_atom_type_symbol
_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 [7.3096]
_cell_length_b [10.9305]
_cell_length_c [15.3801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13N4O3]
_chemical_formula_sum '[H40 C52 N16 O12]'
_cell_volume [1224.9277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0441 0.1468 0.8380 1.0
H H1 4 0.0975 0.5512 0.9519 1.0
H H2 4 0.1270 0.0932 0.1258 1.0
H H3 4 0.1391 0.2217 0.2323 1.0
H H4 4 0.1798 0.0757 0.3407 1.0
H H5 4 0.2662 0.5751 0.5968 1.0
H H6 4 0.2715 0.5251 0.3673 1.0
H H7 4 0.3813 0.6526 0.2625 1.0
H H8 4 0.4560 0.1008 0.5506 1.0
H H9 4 0.4888 0.1579 0.6978 1.0
C C10 4 0.0157 0.1268 0.7784 1.0
C C11 4 0.0283 0.1802 0.6278 1.0
C C12 4 0.0664 0.5729 0.8927 1.0
C C13 4 0.0718 0.2065 0.7156 1.0
C C14 4 0.0832 0.2412 0.0536 1.0
C C15 4 0.1153 0.0022 0.3257 1.0
C C16 4 0.2692 0.5502 0.5378 1.0
C C17 4 0.3282 0.6003 0.3848 1.0
C C18 4 0.3457 0.6312 0.4733 1.0
C C19 4 0.3918 0.6769 0.3220 1.0
C C20 4 0.4313 0.7428 0.4944 1.0
C C21 4 0.4709 0.7111 0.8456 1.0
C C22 4 0.4907 0.6773 0.9324 1.0
N N23 4 0.0766 0.5230 0.7409 1.0
N N24 4 0.1379 0.1256 0.0757 1.0
N N25 4 0.2070 0.0541 0.0125 1.0
N N26 4 0.4687 0.7198 0.0855 1.0
O O27 4 0.0802 0.2182 0.4795 1.0
O O28 4 0.4526 0.6109 0.1032 1.0
O O29 4 0.4816 0.2024 0.8603 1.0
]
|
[0.598,0.18,0.226,0.627,0.713,0.31,0.179,0.507,0.467,0.599,0.867,0.626,0.238,0.547,0.499,0.584,0.435,0.359,0.572,0.265,1.0,0.96,0.958,0.943,0.872,0.711,0.687,0.682,0.68,0.667,0.645,0.623,0.62,0.608,0.568,0.567,0.558,0.549,0.548,0.52]
|
COD
|
2020944
|
C22H14N4
|
data_[H28C44N8]
loop_
_atom_type_symbol
_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 [3.7610]
_cell_length_b [13.2538]
_cell_length_c [19.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11N2]
_chemical_formula_sum '[H28 C44 N8]'
_cell_volume [940.1935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1653 0.6035 0.9153 1.0
H H1 4 0.1952 0.6596 0.7117 1.0
H H2 4 0.2779 0.2495 0.1017 1.0
H H3 4 0.3417 0.0862 0.1040 1.0
H H4 4 0.3808 0.0106 0.8096 1.0
H H5 4 0.4679 0.6729 0.0201 1.0
H H6 4 0.4687 0.1378 0.6829 1.0
C C7 4 0.1171 0.0837 0.3700 1.0
C C8 4 0.1363 0.6911 0.2061 1.0
C C9 4 0.1935 0.5887 0.2343 1.0
C C10 4 0.2593 0.7177 0.7381 1.0
C C11 4 0.2995 0.5620 0.9492 1.0
C C12 4 0.3169 0.0419 0.4365 1.0
C C13 4 0.3760 0.5584 0.3006 1.0
C C14 4 0.4085 0.2238 0.1437 1.0
C C15 4 0.4478 0.1197 0.1451 1.0
C C16 4 0.4669 0.7041 0.8050 1.0
C C17 4 0.4811 0.6038 0.0122 1.0
N N18 4 0.0299 0.5234 0.1845 1.0
N N19 4 0.0647 0.1845 0.3600 1.0
]
|
[0.295,0.586,0.319,0.279,0.157,0.31,0.308,0.47,0.269,0.409,0.302,0.181,0.632,0.303,0.572,0.933,0.451,0.339,0.315,0.478,1.0,0.822,0.732,0.616,0.296,0.232,0.175,0.163,0.131,0.114,0.108,0.103,0.097,0.09,0.085,0.081,0.08,0.07,0.069,0.069]
|
COD
|
2102647
|
C22H46N10O8P6
|
data_[P24H184C88N40O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8710]
_cell_length_b [29.7410]
_cell_length_c [11.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H23C11N5O4]
_chemical_formula_sum '[P24 H184 C88 N40 O32]'
_cell_volume [3337.6681]
_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
[
P P0 4 0.0808 0.7050 0.5469 1.0
P P1 4 0.1983 0.6381 0.4385 1.0
P P2 4 0.3173 0.0907 0.4460 1.0
P P3 4 0.3521 0.1082 0.2254 1.0
P P4 4 0.3699 0.6935 0.6092 1.0
P P5 4 0.4196 0.6143 0.0735 1.0
H H6 4 0.0014 0.1274 0.2876 1.0
H H7 4 0.0213 0.0676 0.1396 1.0
H H8 4 0.0292 0.5497 0.1843 1.0
H H9 4 0.0563 0.5754 0.5716 1.0
H H10 4 0.0694 0.1902 0.4948 1.0
H H11 4 0.0708 0.6213 0.9391 1.0
H H12 4 0.0711 0.7404 0.7606 1.0
H H13 4 0.0762 0.7036 0.0992 1.0
H H14 4 0.0779 0.2207 0.7333 1.0
H H15 4 0.0798 0.6137 0.8074 1.0
H H16 4 0.0847 0.5257 0.3818 1.0
H H17 4 0.1056 0.2049 0.3082 1.0
H H18 4 0.1072 0.6198 0.1358 1.0
H H19 4 0.1220 0.0544 0.6185 1.0
H H20 4 0.1469 0.5474 0.9206 1.0
H H21 4 0.1482 0.5031 0.5652 1.0
H H22 4 0.1825 0.6834 0.8845 1.0
H H23 4 0.1852 0.1301 0.6651 1.0
H H24 4 0.1900 0.1508 0.1230 1.0
H H25 4 0.1946 0.2393 0.4050 1.0
H H26 4 0.1950 0.5544 0.2461 1.0
H H27 4 0.1960 0.5209 0.6981 1.0
H H28 4 0.2044 0.1120 0.9306 1.0
H H29 4 0.2101 0.5948 0.6340 1.0
H H30 4 0.2430 0.0565 0.7410 1.0
H H31 4 0.2761 0.1856 0.9964 1.0
H H32 4 0.2761 0.5658 0.8763 1.0
H H33 4 0.2920 0.6407 0.2970 1.0
H H34 4 0.2943 0.0003 0.6180 1.0
H H35 4 0.2952 0.6516 0.8491 1.0
H H36 4 0.3089 0.2212 0.7300 1.0
H H37 4 0.3396 0.1263 0.8893 1.0
H H38 4 0.3468 0.1189 0.6741 1.0
H H39 4 0.3478 0.2384 0.1550 1.0
H H40 4 0.3666 0.0525 0.9670 1.0
H H41 4 0.3690 0.5170 0.5410 1.0
H H42 4 0.4018 0.2173 0.3545 1.0
H H43 4 0.4147 0.0381 0.6466 1.0
H H44 4 0.4157 0.0237 0.2676 1.0
H H45 4 0.4175 0.5437 0.6629 1.0
H H46 4 0.4295 0.1674 0.0653 1.0
H H47 4 0.4320 0.1931 0.6013 1.0
H H48 4 0.4384 0.7261 0.8421 1.0
H H49 4 0.4554 0.7197 0.1848 1.0
H H50 4 0.4781 0.5274 0.3123 1.0
H H51 4 0.4881 0.0848 0.0421 1.0
C C52 4 0.0177 0.2150 0.4453 1.0
C C53 4 0.0233 0.2307 0.7874 1.0
C C54 4 0.0760 0.5583 0.3638 1.0
C C55 4 0.0935 0.6159 0.2150 1.0
C C56 4 0.0980 0.2301 0.3606 1.0
C C57 4 0.1010 0.5662 0.2453 1.0
C C58 4 0.1364 0.6160 0.8906 1.0
C C59 4 0.1575 0.5726 0.5759 1.0
C C60 4 0.2076 0.5255 0.6185 1.0
C C61 4 0.2151 0.5724 0.9280 1.0
C C62 4 0.2223 0.0619 0.6553 1.0
C C63 4 0.2368 0.6551 0.9043 1.0
C C64 4 0.2479 0.1109 0.6332 1.0
C C65 4 0.3062 0.1191 0.9587 1.0
C C66 4 0.3144 0.0322 0.6053 1.0
C C67 4 0.3279 0.1596 0.0400 1.0
C C68 4 0.3608 0.5180 0.6225 1.0
C C69 4 0.3857 0.0785 0.0214 1.0
C C70 4 0.3879 0.2389 0.7163 1.0
C C71 4 0.4210 0.0252 0.1854 1.0
C C72 4 0.4663 0.2378 0.3287 1.0
C C73 4 0.4848 0.2083 0.6748 1.0
N N74 4 0.0632 0.6655 0.4561 1.0
N N75 4 0.1769 0.5834 0.4596 1.0
N N76 4 0.2009 0.6421 0.3009 1.0
N N77 4 0.2347 0.7194 0.6200 1.0
N N78 4 0.2570 0.0950 0.3092 1.0
N N79 4 0.2785 0.1510 0.1449 1.0
N N80 4 0.3472 0.0663 0.1294 1.0
N N81 4 0.3493 0.6529 0.5205 1.0
N N82 4 0.4769 0.1041 0.5049 1.0
N N83 4 0.4841 0.6198 0.2098 1.0
O O84 4 0.0009 0.2478 0.0200 1.0
O O85 4 0.0085 0.1934 0.8631 1.0
O O86 4 0.2208 0.1191 0.5082 1.0
O O87 4 0.2898 0.0406 0.4798 1.0
O O88 4 0.3014 0.5761 0.0502 1.0
O O89 4 0.3286 0.6577 0.0247 1.0
O O90 4 0.4555 0.6748 0.7346 1.0
O O91 4 0.4772 0.7283 0.5797 1.0
]
|
[0.218,0.307,0.441,0.066,0.459,0.379,0.534,0.533,0.542,0.373,0.321,0.514,0.351,0.249,0.123,0.269,0.342,0.374,0.24,0.362,1.0,0.444,0.403,0.401,0.392,0.384,0.369,0.268,0.257,0.247,0.236,0.221,0.219,0.21,0.208,0.207,0.207,0.204,0.18,0.178]
|
COD
|
2224046
|
C21H15FOS
|
data_[H30C42S2O2F2]
loop_
_atom_type_symbol
_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 [P2_1]
_cell_length_a [10.6210]
_cell_length_b [7.1920]
_cell_length_c [11.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H15C21SOF]
_chemical_formula_sum '[H30 C42 S2 O2 F2]'
_cell_volume [798.7694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0094 0.6373 0.2249 1.0
H H1 2 0.0430 0.9478 0.5238 1.0
H H2 2 0.0674 0.9376 0.0610 1.0
H H3 2 0.1177 0.6548 0.7858 1.0
H H4 2 0.1214 0.1685 0.3416 1.0
H H5 2 0.1727 0.4437 0.0648 1.0
H H6 2 0.1969 0.4239 0.5449 1.0
H H7 2 0.2089 0.7725 0.2558 1.0
H H8 2 0.2304 0.1199 0.8446 1.0
H H9 2 0.2591 0.8309 0.6178 1.0
H H10 2 0.3322 0.2546 0.7252 1.0
H H11 2 0.3899 0.6218 0.8123 1.0
H H12 2 0.4485 0.7701 0.3234 1.0
H H13 2 0.4594 0.0375 0.1137 1.0
H H14 2 0.4686 0.6371 0.9617 1.0
C C15 2 0.0110 0.3798 0.5495 1.0
C C16 2 0.0284 0.8825 0.9805 1.0
C C17 2 0.0313 0.1951 0.7282 1.0
C C18 2 0.0533 0.7926 0.3829 1.0
C C19 2 0.0589 0.7133 0.8147 1.0
C C20 2 0.0837 0.2210 0.2604 1.0
C C21 2 0.1119 0.7952 0.9344 1.0
C C22 2 0.1145 0.3868 0.0950 1.0
C C23 2 0.1552 0.3657 0.5908 1.0
C C24 2 0.1725 0.3059 0.2170 1.0
C C25 2 0.1752 0.1834 0.7696 1.0
C C26 2 0.2085 0.7984 0.4291 1.0
C C27 2 0.2363 0.2662 0.6992 1.0
C C28 2 0.2683 0.7823 0.3427 1.0
C C29 2 0.2962 0.8170 0.5593 1.0
C C30 2 0.3241 0.3099 0.2985 1.0
C C31 2 0.4106 0.7804 0.3815 1.0
C C32 2 0.4388 0.3243 0.2767 1.0
C C33 2 0.4412 0.8143 0.6002 1.0
C C34 2 0.4797 0.6375 0.8842 1.0
C C35 2 0.4948 0.7947 0.5121 1.0
S S36 2 0.4452 0.3548 0.1301 1.0
O O37 2 0.3619 0.2920 0.4282 1.0
F F38 2 0.2527 0.7897 0.0100 1.0
]
|
[0.219,0.288,0.17,0.366,0.252,0.251,0.561,0.406,0.844,0.419,0.231,0.29,0.398,0.419,0.323,0.297,0.457,0.316,0.295,0.371,1.0,0.919,0.774,0.676,0.653,0.647,0.504,0.476,0.433,0.394,0.388,0.374,0.369,0.367,0.362,0.361,0.36,0.358,0.353,0.344]
|
COD
|
2205395
|
C8H12Br2O4
|
data_[H24C16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0480]
_cell_length_b [10.0390]
_cell_length_c [7.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4BrO2]
_chemical_formula_sum '[H24 C16 Br4 O8]'
_cell_volume [579.6096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0583 0.0695 0.8558 1.0
H H1 4 0.0936 0.1455 0.2336 1.0
H H2 4 0.0946 0.6165 0.5548 1.0
H H3 4 0.1387 0.2398 0.0773 1.0
H H4 4 0.3759 0.5996 0.3706 1.0
H H5 4 0.4393 0.0254 0.7749 1.0
C C6 4 0.0135 0.0710 0.9705 1.0
C C7 4 0.1324 0.1476 0.1154 1.0
C C8 4 0.4162 0.5692 0.2605 1.0
C C9 4 0.4221 0.1412 0.2526 1.0
Br Br10 4 0.2428 0.5965 0.0468 1.0
O O11 4 0.2979 0.0841 0.1334 1.0
O O12 4 0.4076 0.2362 0.3458 1.0
]
|
[0.24,0.28,0.34,0.323,0.473,0.268,0.339,0.276,0.298,0.509,0.427,0.603,0.542,0.663,0.46,0.259,0.511,0.459,0.465,0.794,1.0,0.94,0.699,0.524,0.508,0.485,0.474,0.454,0.417,0.406,0.401,0.395,0.393,0.368,0.321,0.307,0.302,0.297,0.291,0.286]
|
COD
|
2228256
|
C22H19CuN3O3
|
data_[Cu8H152C176N24O24]
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 [C222_1]
_cell_length_a [7.7096]
_cell_length_b [22.9060]
_cell_length_c [20.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CuH19C22(NO)3]
_chemical_formula_sum '[Cu8 H152 C176 N24 O24]'
_cell_volume [3705.5159]
_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 8 0.2384 0.0642 0.7461 1.0
H H1 8 0.0021 0.2020 0.1036 1.0
H H2 8 0.0074 0.4954 0.6011 1.0
H H3 8 0.0153 0.1989 0.5890 1.0
H H4 8 0.0322 0.0045 0.0835 1.0
H H5 8 0.0384 0.3908 0.7017 1.0
H H6 8 0.0399 0.4029 0.6282 1.0
H H7 8 0.0634 0.1128 0.6364 1.0
H H8 8 0.0709 0.2678 0.4770 1.0
H H9 8 0.1248 0.2818 0.6318 1.0
H H10 8 0.1295 0.6956 0.0491 1.0
H H11 8 0.1401 0.1631 0.0193 1.0
H H12 8 0.1456 0.4553 0.0483 1.0
H H13 8 0.1569 0.0630 0.0087 1.0
H H14 8 0.1631 0.3249 0.3922 1.0
H H15 8 0.1769 0.3138 0.2693 1.0
H H16 8 0.1930 0.1290 0.2848 1.0
H H17 8 0.2134 0.3883 0.6638 1.0
H H18 8 0.2139 0.2250 0.2229 1.0
H H19 8 0.2377 0.3982 0.9635 1.0
C C20 8 0.0071 0.1616 0.0992 1.0
C C21 8 0.0179 0.3958 0.4135 1.0
C C22 8 0.0248 0.0449 0.0879 1.0
C C23 8 0.0275 0.3054 0.4719 1.0
C C24 8 0.0605 0.0676 0.3613 1.0
C C25 8 0.0672 0.4896 0.3641 1.0
C C26 8 0.0706 0.1272 0.3558 1.0
C C27 8 0.0798 0.1974 0.6264 1.0
C C28 8 0.0822 0.4318 0.3617 1.0
C C29 8 0.0827 0.3396 0.4212 1.0
C C30 8 0.0895 0.1389 0.0496 1.0
C C31 8 0.0925 0.3273 0.9848 1.0
C C32 8 0.0994 0.0795 0.0433 1.0
C C33 8 0.1022 0.4177 0.0432 1.0
C C34 8 0.1033 0.4076 0.6673 1.0
C C35 8 0.1076 0.1464 0.6552 1.0
C C36 8 0.1308 0.4698 0.6795 1.0
C C37 8 0.1373 0.0285 0.3143 1.0
C C38 8 0.1440 0.2459 0.6512 1.0
C C39 8 0.1574 0.3835 0.9925 1.0
C C40 8 0.2370 0.2419 0.7047 1.0
C C41 8 0.2413 0.3113 0.2320 1.0
N N42 8 0.1934 0.1411 0.7082 1.0
N N43 8 0.2134 0.4875 0.7287 1.0
N N44 8 0.2220 0.0534 0.2688 1.0
O O45 8 0.1192 0.0253 0.6798 1.0
O O46 8 0.1525 0.1535 0.3090 1.0
O O47 8 0.1558 0.4031 0.3172 1.0
]
|
[0.306,0.287,0.331,0.094,0.172,0.631,0.196,0.414,0.79,0.331,0.84,0.394,0.359,0.306,0.288,0.753,0.699,0.37,0.887,0.752,1.0,0.745,0.631,0.496,0.34,0.262,0.229,0.17,0.17,0.164,0.134,0.132,0.125,0.124,0.123,0.116,0.114,0.101,0.1,0.1]
|
COD
|
2018139
|
C20H78Cu10Gd2N20O51S3
|
data_[Gd2Cu10H78C20S3N20O51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6030]
_cell_length_b [11.5550]
_cell_length_c [16.2200]
_cell_angle_alpha [99.7000]
_cell_angle_beta [91.4720]
_cell_angle_gamma [105.3560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2Cu10H78C20S3N20O51]
_chemical_formula_sum '[Gd2 Cu10 H78 C20 S3 N20 O51]'
_cell_volume [1706.0605]
_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
[
Gd Gd0 2 0.4833 0.3569 0.2429 1.0
Cu Cu1 2 0.2815 0.4000 0.4436 1.0
Cu Cu2 2 0.2825 0.8365 0.8757 1.0
Cu Cu3 2 0.3142 0.4643 0.9196 1.0
Cu Cu4 2 0.3503 0.6478 0.2485 1.0
Cu Cu5 2 0.4258 0.8458 0.6108 1.0
H H6 2 0.0104 0.6848 0.9822 1.0
H H7 2 0.0120 0.9620 0.1240 1.0
H H8 2 0.0140 0.1470 0.7680 1.0
H H9 2 0.0210 0.1460 0.6805 1.0
H H10 2 0.0420 0.4470 0.8200 1.0
H H11 2 0.0440 0.1850 0.3920 1.0
H H12 2 0.0580 0.2360 0.3260 1.0
H H13 2 0.0599 0.6670 0.3666 1.0
H H14 2 0.0682 0.8629 0.9509 1.0
H H15 2 0.0920 0.6760 0.6120 1.0
H H16 2 0.0940 0.3480 0.7840 1.0
H H17 2 0.1220 0.0530 0.8510 1.0
H H18 2 0.1220 0.7455 0.0627 1.0
H H19 2 0.1520 0.5250 0.1022 1.0
H H20 2 0.1557 0.2824 0.5468 1.0
H H21 2 0.1590 0.4570 0.1570 1.0
H H22 2 0.1610 0.6180 0.5580 1.0
H H23 2 0.1709 0.7658 0.2779 1.0
H H24 2 0.1868 0.7505 0.4341 1.0
H H25 2 0.1919 0.2561 0.9421 1.0
H H26 2 0.1967 0.9089 0.0128 1.0
H H27 2 0.2048 0.0391 0.6828 1.0
H H28 2 0.2170 0.5060 0.7320 1.0
H H29 2 0.2320 0.5780 0.6740 1.0
H H30 2 0.2339 0.4065 0.5931 1.0
H H31 2 0.2440 0.0180 0.3840 1.0
H H32 2 0.2753 0.9694 0.5662 1.0
H H33 2 0.2781 0.3239 0.0215 1.0
H H34 2 0.2940 0.0630 0.3160 1.0
H H35 2 0.3009 0.8268 0.3371 1.0
H H36 2 0.3218 0.2215 0.6040 1.0
H H37 2 0.3420 0.0040 0.1600 1.0
H H38 2 0.3561 0.1598 0.9238 1.0
H H39 2 0.3673 0.1210 0.7099 1.0
H H40 2 0.3750 0.8960 0.1480 1.0
H H41 2 0.4160 0.9820 0.9980 0.5
H H42 2 0.4243 0.0511 0.5896 1.0
H H43 2 0.4283 0.3572 0.6220 1.0
H H44 2 0.4670 0.9780 0.0440 0.5
H H45 2 0.4677 0.2640 0.9900 1.0
C C46 2 0.1125 0.7292 0.0007 1.0
C C47 2 0.1659 0.6921 0.3802 1.0
C C48 2 0.2100 0.6514 0.9677 1.0
C C49 2 0.2162 0.5822 0.3891 1.0
C C50 2 0.3068 0.0367 0.6889 1.0
C C51 2 0.3210 0.9578 0.7511 1.0
C C52 2 0.3616 0.2948 0.5790 1.0
C C53 2 0.3977 0.2490 0.9409 1.0
C C54 2 0.4428 0.2623 0.5044 1.0
C C55 2 0.4738 0.3004 0.8701 1.0
S S56 2 0.1827 0.2014 0.1643 1.0
S S57 1 0.0000 0.0000 0.5000 1.0
N N58 2 0.1509 0.8466 0.9698 1.0
N N59 2 0.2388 0.7524 0.3135 1.0
N N60 2 0.2418 0.3427 0.5527 1.0
N N61 2 0.2800 0.3080 0.9641 1.0
N N62 2 0.2929 0.5489 0.3303 1.0
N N63 2 0.2969 0.6931 0.9137 1.0
N N64 2 0.3526 0.9906 0.6056 1.0
N N65 2 0.3884 0.8768 0.7269 1.0
N N66 2 0.4238 0.3135 0.4419 1.0
N N67 2 0.4412 0.3953 0.8521 1.0
O O68 2 0.0263 0.1862 0.7291 1.0
O O69 2 0.0305 0.0167 0.4177 0.5
O O70 2 0.0504 0.8967 0.5228 0.5
O O71 2 0.0551 0.2171 0.2062 1.0
O O72 2 0.0604 0.0892 0.8652 1.0
O O73 2 0.0613 0.1091 0.5644 0.5
O O74 2 0.0721 0.2527 0.3772 1.0
O O75 2 0.1135 0.4213 0.8087 1.0
O O76 2 0.1422 0.5218 0.1524 1.0
O O77 2 0.1430 0.1116 0.0867 1.0
O O78 2 0.1631 0.0366 0.4923 0.5
O O79 2 0.1739 0.6685 0.6027 1.0
O O80 2 0.1823 0.5280 0.4517 1.0
O O81 2 0.2016 0.5490 0.9924 1.0
O O82 2 0.2659 0.9710 0.8227 1.0
O O83 2 0.2700 0.3216 0.1460 1.0
O O84 2 0.2752 0.5388 0.6986 1.0
O O85 2 0.2853 0.1685 0.2216 1.0
O O86 2 0.3097 0.0229 0.3513 1.0
O O87 2 0.3414 0.9426 0.1254 1.0
O O88 2 0.3465 0.4506 0.3404 1.0
O O89 2 0.3838 0.6188 0.8817 1.0
O O90 2 0.3955 0.8001 0.7836 1.0
O O91 2 0.4337 0.7488 0.1688 1.0
O O92 2 0.4760 0.8104 0.4944 1.0
O O93 2 0.4802 0.9589 0.9709 0.5
O O94 2 0.4866 0.5553 0.2125 1.0
O O95 2 0.4996 0.2877 0.3719 1.0
]
|
[0.297,0.497,0.106,0.335,0.169,0.214,0.548,0.296,0.568,0.46,0.508,0.316,0.476,0.26,0.64,0.517,0.524,0.48,0.549,0.603,1.0,0.378,0.315,0.296,0.294,0.294,0.283,0.281,0.276,0.275,0.274,0.269,0.254,0.242,0.237,0.236,0.234,0.233,0.233,0.231]
|
COD
|
2231241
|
C22H24N4O8
|
data_[H24C22N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8120]
_cell_length_b [8.9010]
_cell_length_c [12.6400]
_cell_angle_alpha [92.3610]
_cell_angle_beta [91.5120]
_cell_angle_gamma [99.7890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C11(NO2)2]
_chemical_formula_sum '[H24 C22 N4 O8]'
_cell_volume [532.7497]
_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 0.0300 0.7110 0.0042 1.0
H H1 2 0.0380 0.0900 0.1036 1.0
H H2 2 0.0770 0.4130 0.2030 1.0
H H3 2 0.1500 0.3937 0.4859 1.0
H H4 2 0.1560 0.5440 0.8803 1.0
H H5 2 0.1900 0.7110 0.8301 1.0
H H6 2 0.2480 0.3850 0.0421 1.0
H H7 2 0.2640 0.1730 0.7706 1.0
H H8 2 0.3090 0.1340 0.0336 1.0
H H9 2 0.3150 0.1960 0.1546 1.0
H H10 2 0.3660 0.3299 0.7275 1.0
H H11 2 0.4290 0.2802 0.3699 1.0
C C12 2 0.0565 0.6253 0.8533 1.0
C C13 2 0.0576 0.8057 0.4562 1.0
C C14 2 0.0849 0.9664 0.4644 1.0
C C15 2 0.1307 0.2841 0.4827 1.0
C C16 2 0.1980 0.1693 0.0903 1.0
C C17 2 0.2309 0.7343 0.3799 1.0
C C18 2 0.2780 0.0602 0.4029 1.0
C C19 2 0.2994 0.2169 0.4119 1.0
C C20 2 0.3916 0.7160 0.1404 1.0
C C21 2 0.4242 0.2425 0.7576 1.0
C C22 2 0.4599 0.9901 0.3289 1.0
N N23 2 0.0973 0.3107 0.0609 1.0
N N24 2 0.4256 0.8310 0.3238 1.0
O O25 2 0.1971 0.7904 0.1238 1.0
O O26 2 0.2062 0.5962 0.3663 1.0
O O27 2 0.3676 0.9333 0.7242 1.0
O O28 2 0.4577 0.6123 0.0810 1.0
]
|
[0.472,0.492,0.592,0.599,0.824,0.468,0.88,0.656,0.292,0.528,0.427,0.493,0.586,0.309,0.324,0.535,0.314,0.902,0.745,0.22,1.0,0.796,0.743,0.716,0.653,0.651,0.638,0.574,0.545,0.516,0.454,0.454,0.453,0.45,0.441,0.44,0.43,0.42,0.361,0.359]
|
COD
|
2234142
|
C16H19N3O2
|
data_[H76C64N12O8]
loop_
_atom_type_symbol
_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 [7.7503]
_cell_length_b [11.7894]
_cell_length_c [17.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C16N3O2]
_chemical_formula_sum '[H76 C64 N12 O8]'
_cell_volume [1579.0803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.0089 0.9131 1.0
H H1 4 0.0250 0.4462 0.4626 1.0
H H2 4 0.0282 0.6817 0.2907 1.0
H H3 4 0.0299 0.9747 0.5680 1.0
H H4 4 0.0396 0.9810 0.7048 1.0
H H5 4 0.0450 0.9887 0.4366 1.0
H H6 4 0.0624 0.2145 0.7181 1.0
H H7 4 0.1032 0.7771 0.8117 1.0
H H8 4 0.1075 0.7121 0.7326 1.0
H H9 4 0.1118 0.4989 0.7363 1.0
H H10 4 0.1189 0.7185 0.1783 1.0
H H11 4 0.1197 0.8754 0.2873 1.0
H H12 4 0.1479 0.4424 0.8168 1.0
H H13 4 0.1742 0.2420 0.1080 1.0
H H14 4 0.1990 0.2927 0.9808 1.0
H H15 4 0.2207 0.7792 0.0535 1.0
H H16 4 0.2252 0.8209 0.3469 1.0
H H17 4 0.2316 0.7649 0.9217 1.0
H H18 4 0.2401 0.6151 0.8164 1.0
C C19 4 0.0113 0.5448 0.0352 1.0
C C20 4 0.0204 0.0177 0.0274 1.0
C C21 4 0.0208 0.5366 0.9564 1.0
C C22 4 0.0378 0.0560 0.9530 1.0
C C23 4 0.0613 0.7120 0.7842 1.0
C C24 4 0.0648 0.0424 0.1681 1.0
C C25 4 0.0703 0.6536 0.1568 1.0
C C26 4 0.0715 0.0872 0.0872 1.0
C C27 4 0.0808 0.4985 0.7901 1.0
C C28 4 0.0857 0.6369 0.0738 1.0
C C29 4 0.1039 0.6178 0.9117 1.0
C C30 4 0.1149 0.6105 0.8236 1.0
C C31 4 0.1390 0.1925 0.0692 1.0
C C32 4 0.1526 0.2221 0.9926 1.0
C C33 4 0.1688 0.7176 0.0294 1.0
C C34 4 0.1763 0.7085 0.9501 1.0
N N35 4 0.0056 0.0847 0.2986 1.0
N N36 4 0.0132 0.1171 0.2220 1.0
N N37 4 0.1036 0.1562 0.9344 1.0
O O38 4 0.1044 0.9439 0.1819 1.0
O O39 4 0.1349 0.8213 0.3185 1.0
]
|
[0.261,0.255,0.464,0.306,0.218,0.218,0.275,0.275,0.139,0.228,0.352,0.352,0.426,0.426,0.366,0.327,0.327,0.366,0.141,0.268,1.0,0.987,0.571,0.443,0.262,0.247,0.187,0.187,0.173,0.169,0.155,0.146,0.143,0.142,0.127,0.124,0.123,0.123,0.107,0.106]
|
COD
|
2017797
|
C20H24O2
|
data_[H96C80O8]
loop_
_atom_type_symbol
_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 [10.4995]
_cell_length_b [15.4913]
_cell_length_c [9.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10O]
_chemical_formula_sum '[H96 C80 O8]'
_cell_volume [1567.6915]
_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 0.0294 0.2042 0.3418 1.0
H H1 4 0.0511 0.0964 0.7993 1.0
H H2 4 0.0570 0.5297 0.6717 1.0
H H3 4 0.0782 0.6373 0.0232 1.0
H H4 4 0.0878 0.5410 0.0833 1.0
H H5 4 0.0983 0.6245 0.7285 1.0
H H6 4 0.1914 0.2268 0.2149 1.0
H H7 4 0.2049 0.5804 0.0202 1.0
H H8 4 0.2181 0.7488 0.1210 1.0
H H9 4 0.2265 0.5069 0.5138 1.0
H H10 4 0.2451 0.0455 0.6868 1.0
H H11 4 0.2617 0.5897 0.6113 1.0
H H12 4 0.2794 0.7500 0.2842 1.0
H H13 4 0.2931 0.2260 0.5462 1.0
H H14 4 0.2996 0.0508 0.2866 1.0
H H15 4 0.3065 0.0584 0.8490 1.0
H H16 4 0.3517 0.1827 0.1035 1.0
H H17 4 0.3621 0.5117 0.9114 1.0
H H18 4 0.3689 0.2155 0.9536 1.0
H H19 4 0.3719 0.6535 0.4529 1.0
H H20 4 0.3796 0.0907 0.4279 1.0
H H21 4 0.4032 0.6965 0.0659 1.0
H H22 4 0.4277 0.5577 0.4831 1.0
H H23 4 0.4719 0.7297 0.2180 1.0
C C24 4 0.0147 0.6231 0.5214 1.0
C C25 4 0.0175 0.1834 0.2492 1.0
C C26 4 0.0312 0.5906 0.6685 1.0
C C27 4 0.0968 0.6409 0.3065 1.0
C C28 4 0.0988 0.1651 0.0407 1.0
C C29 4 0.1138 0.6125 0.4450 1.0
C C30 4 0.1146 0.1966 0.1747 1.0
C C31 4 0.1369 0.5936 0.0729 1.0
C C32 4 0.1994 0.6282 0.2168 1.0
C C33 4 0.2389 0.5703 0.5136 1.0
C C34 4 0.2692 0.7151 0.1983 1.0
C C35 4 0.3106 0.2147 0.0205 1.0
C C36 4 0.3149 0.5707 0.2847 1.0
C C37 4 0.3160 0.0276 0.7632 1.0
C C38 4 0.3501 0.5914 0.4405 1.0
C C39 4 0.3738 0.0422 0.3629 1.0
C C40 4 0.4033 0.6917 0.1664 1.0
C C41 4 0.4231 0.6000 0.2145 1.0
C C42 4 0.4478 0.0454 0.7270 1.0
C C43 4 0.4956 0.0371 0.3061 1.0
O O44 4 0.1925 0.1740 0.9598 1.0
O O45 4 0.4934 0.1171 0.7171 1.0
]
|
[0.425,0.165,0.255,0.491,0.241,0.163,0.387,0.325,0.201,0.267,0.356,0.733,0.498,0.295,0.245,0.35,0.213,0.234,0.127,0.42,1.0,0.924,0.743,0.669,0.592,0.547,0.494,0.482,0.468,0.458,0.44,0.428,0.427,0.38,0.365,0.358,0.323,0.31,0.296,0.292]
|
COD
|
1567009
|
C21H18Br2N4
|
data_[H144C168Br16N32]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.0776]
_cell_length_b [48.2301]
_cell_length_c [4.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H18C21(BrN2)2]
_chemical_formula_sum '[H144 C168 Br16 N32]'
_cell_volume [3960.4480]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0061 0.0786 0.5024 1.0
H H1 16 0.0182 0.3100 0.4243 1.0
H H2 16 0.0361 0.4909 0.6309 1.0
H H3 16 0.0369 0.1554 0.6627 1.0
H H4 16 0.0510 0.4550 0.2781 1.0
H H5 16 0.0554 0.2848 0.7892 1.0
H H6 16 0.0735 0.1141 0.4009 1.0
H H7 16 0.1128 0.3974 0.3989 1.0
H H8 16 0.1150 0.2520 0.0643 1.0
C C9 16 0.0012 0.4568 0.2299 1.0
C C10 16 0.0065 0.3487 0.2646 1.0
C C11 16 0.0329 0.0633 0.5653 1.0
C C12 16 0.0394 0.3276 0.4203 1.0
C C13 16 0.0942 0.3794 0.3998 1.0
C C14 16 0.1043 0.3327 0.5706 1.0
C C15 16 0.1050 0.2873 0.8372 1.0
C C16 16 0.1078 0.0609 0.4907 1.0
C C17 16 0.1095 0.0176 0.7513 1.0
C C18 16 0.1175 0.1096 0.3062 1.0
C C19 8 0.0000 0.0000 0.0054 1.0
Br Br20 16 0.0978 0.2114 0.5083 1.0
N N21 16 0.0324 0.3745 0.2498 1.0
N N22 16 0.0373 0.0208 0.8226 1.0
]
|
[0.787,0.683,0.964,0.991,0.735,0.233,0.803,0.949,0.551,0.163,0.163,0.443,0.686,0.735,0.991,0.973,0.981,0.795,0.803,0.457,1.0,0.994,0.449,0.442,0.372,0.364,0.242,0.146,0.134,0.119,0.119,0.112,0.104,0.102,0.098,0.092,0.09,0.081,0.073,0.058]
|
COD
|
2018219
|
C16H16N2O5
|
data_[H64C64N8O20]
loop_
_atom_type_symbol
_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 [7.5120]
_cell_length_b [7.8950]
_cell_length_c [26.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16N2O5]
_chemical_formula_sum '[H64 C64 N8 O20]'
_cell_volume [1517.0428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0380 0.1231 0.1872 1.0
H H1 4 0.0504 0.0487 0.2726 1.0
H H2 4 0.0963 0.0300 0.8145 1.0
H H3 4 0.1227 0.5913 0.3628 1.0
H H4 4 0.1395 0.7349 0.1097 1.0
H H5 4 0.1435 0.1196 0.5619 1.0
H H6 4 0.2564 0.6733 0.9521 1.0
H H7 4 0.2752 0.5076 0.6001 1.0
H H8 4 0.2978 0.0691 0.3416 1.0
H H9 4 0.3001 0.1383 0.6948 1.0
H H10 4 0.3467 0.1931 0.7536 1.0
H H11 4 0.3815 0.5089 0.1218 1.0
H H12 4 0.3927 0.1858 0.2117 1.0
H H13 4 0.4101 0.6557 0.5962 1.0
H H14 4 0.4871 0.0270 0.1114 1.0
H H15 4 0.4929 0.6894 0.5105 1.0
C C16 4 0.0234 0.6284 0.1627 1.0
C C17 4 0.0351 0.6134 0.2159 1.0
C C18 4 0.0868 0.5850 0.3253 1.0
C C19 4 0.1481 0.7257 0.1453 1.0
C C20 4 0.1754 0.6957 0.2516 1.0
C C21 4 0.2643 0.1313 0.5595 1.0
C C22 4 0.2694 0.0233 0.3710 1.0
C C23 4 0.2858 0.6907 0.6810 1.0
C C24 4 0.3010 0.7057 0.7343 1.0
C C25 4 0.3055 0.2262 0.5208 1.0
C C26 4 0.3765 0.6632 0.9490 1.0
C C27 4 0.3863 0.1981 0.7219 1.0
C C28 4 0.3954 0.5540 0.6147 1.0
C C29 4 0.4064 0.0538 0.5947 1.0
C C30 4 0.4134 0.5666 0.9093 1.0
C C31 4 0.4829 0.2443 0.5161 1.0
N N32 4 0.1085 0.0409 0.3764 1.0
N N33 4 0.1548 0.1842 0.9843 1.0
O O34 4 0.0028 0.7104 0.5132 1.0
O O35 4 0.1956 0.0891 0.9529 1.0
O O36 4 0.2036 0.6889 0.3044 1.0
O O37 4 0.4158 0.5918 0.6679 1.0
O O38 4 0.4365 0.6220 0.7699 1.0
]
|
[0.195,0.295,0.285,0.286,0.317,0.584,0.323,0.372,0.305,0.27,0.428,0.554,0.263,0.272,0.23,0.198,0.276,0.407,0.263,0.293,1.0,0.974,0.806,0.595,0.473,0.399,0.364,0.363,0.355,0.316,0.272,0.238,0.238,0.223,0.214,0.211,0.201,0.196,0.186,0.183]
|
COD
|
2234737
|
C14H12ClNO3S
|
data_[H96C112S8N8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.0790]
_cell_length_b [8.1963]
_cell_length_c [18.3970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C14SNClO3]
_chemical_formula_sum '[H96 C112 S8 N8 Cl8 O24]'
_cell_volume [2820.4080]
_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 0.0004 0.0468 0.8677 1.0
H H1 8 0.0453 0.2741 0.6160 1.0
H H2 8 0.0751 0.4161 0.8611 0.537
H H3 8 0.0779 0.3108 0.3091 1.0
H H4 8 0.1141 0.2849 0.9989 0.537
H H5 8 0.1243 0.3334 0.5540 1.0
H H6 8 0.1460 0.2320 0.1657 1.0
H H7 8 0.1522 0.6019 0.1543 1.0
H H8 8 0.1573 0.0046 0.8610 0.463
H H9 8 0.1580 0.2765 0.0337 0.463
H H10 8 0.1780 0.0830 0.8496 0.537
H H11 8 0.1921 0.9957 0.6519 1.0
H H12 8 0.2013 0.2872 0.6506 1.0
H H13 8 0.2124 0.9005 0.0134 0.463
H H14 8 0.2244 0.1571 0.8421 0.463
H H15 8 0.2333 0.2888 0.1395 0.537
C C16 8 0.0383 0.0370 0.6361 1.0
C C17 8 0.0657 0.1723 0.6263 1.0
C C18 8 0.0690 0.1130 0.1514 1.0
C C19 8 0.1233 0.1586 0.6318 1.0
C C20 8 0.1233 0.4132 0.9169 0.537
C C21 8 0.1261 0.1299 0.1564 1.0
C C22 8 0.1466 0.3389 0.9986 0.537
C C23 8 0.1497 0.4100 0.9305 0.463
C C24 8 0.1525 0.4291 0.3259 1.0
C C25 8 0.1529 0.6921 0.1218 1.0
C C26 8 0.1531 0.9940 0.1474 1.0
C C27 8 0.1743 0.4847 0.9199 0.537
C C28 8 0.1825 0.3420 0.0233 0.463
C C29 8 0.1895 0.4845 0.4215 0.463
C C30 8 0.2056 0.0234 0.9137 0.463
C C31 8 0.2201 0.3414 0.0847 0.537
C C32 8 0.2260 0.0831 0.9066 0.537
C C33 8 0.2385 0.9601 0.0032 0.463
C C34 8 0.2470 0.1180 0.9041 0.463
C C35 8 0.2475 0.4930 0.0061 0.537
S S36 8 0.0324 0.2869 0.1595 1.0
N N37 8 0.0889 0.3407 0.2757 1.0
Cl Cl38 8 0.0620 0.3409 0.8343 0.463
Cl Cl39 8 0.1835 0.0821 0.4812 0.537
O O40 8 0.0293 0.4168 0.1068 1.0
O O41 8 0.0321 0.2386 0.3617 1.0
O O42 8 0.1825 0.4464 0.2964 1.0
]
|
[0.707,0.288,0.445,0.264,0.819,0.599,0.264,0.448,0.643,0.666,0.437,0.368,0.502,0.366,0.336,0.131,0.578,0.548,0.245,0.728,1.0,0.942,0.758,0.691,0.512,0.507,0.485,0.416,0.367,0.309,0.274,0.258,0.256,0.252,0.238,0.209,0.186,0.178,0.165,0.162]
|
COD
|
2242026
|
C20H26FeN8O2
|
data_[Fe2H52C40N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [11.8807]
_cell_length_b [12.1279]
_cell_length_c [8.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeH26C20(N4O)2]
_chemical_formula_sum '[Fe2 H52 C40 N16 O4]'
_cell_volume [1209.7912]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.0118 0.2698 0.2633 1.0
H H2 8 0.0670 0.8807 0.4046 1.0
H H3 8 0.1344 0.4192 0.2607 1.0
H H4 8 0.2108 0.7473 0.4047 1.0
H H5 8 0.2487 0.5800 0.0860 1.0
H H6 4 0.1580 0.6430 0.0000 1.0
H H7 4 0.1978 0.4930 0.5000 1.0
H H8 4 0.2497 0.3548 0.0000 1.0
C C9 8 0.0372 0.3008 0.3608 1.0
C C10 8 0.1054 0.0403 0.1611 1.0
C C11 8 0.1099 0.3889 0.3591 1.0
C C12 4 0.0574 0.8534 0.0000 1.0
C C13 4 0.0794 0.8343 0.5000 1.0
C C14 4 0.1469 0.4327 0.5000 1.0
C C15 4 0.1981 0.7923 0.5000 1.0
N N16 8 0.1696 0.0644 0.2591 1.0
N N17 4 0.0018 0.2584 0.5000 1.0
N N18 4 0.0902 0.7636 0.0000 1.0
O O19 4 0.1995 0.5808 0.0000 1.0
]
|
[0.162,0.401,0.345,0.327,0.262,0.355,0.219,0.235,0.498,0.394,0.299,0.639,0.276,0.686,0.3,0.508,0.271,0.412,0.679,0.402,1.0,0.926,0.778,0.776,0.591,0.554,0.553,0.541,0.494,0.482,0.464,0.429,0.411,0.389,0.374,0.355,0.301,0.3,0.284,0.278]
|
COD
|
2238124
|
C11H10BrNO3
|
data_[H40C44Br4N4O12]
loop_
_atom_type_symbol
_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 [5.7750]
_cell_length_b [25.5500]
_cell_length_c [7.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11BrNO3]
_chemical_formula_sum '[H40 C44 Br4 N4 O12]'
_cell_volume [1115.5068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0700 0.7374 0.1530 1.0
H H1 4 0.0973 0.6351 0.1982 1.0
H H2 4 0.1464 0.1102 0.9977 1.0
H H3 4 0.1790 0.7148 0.7010 1.0
H H4 4 0.1837 0.5931 0.8584 1.0
H H5 4 0.2812 0.5848 0.6792 1.0
H H6 4 0.3343 0.5435 0.8314 1.0
H H7 4 0.3386 0.0982 0.6810 1.0
H H8 4 0.3859 0.0395 0.0855 1.0
H H9 4 0.4292 0.1033 0.4968 1.0
C C10 4 0.2473 0.6305 0.2591 1.0
C C11 4 0.2971 0.1150 0.0572 1.0
C C12 4 0.3129 0.5801 0.8050 1.0
C C13 4 0.3360 0.5816 0.3019 1.0
C C14 4 0.3548 0.1980 0.5857 1.0
C C15 4 0.3659 0.7287 0.2939 1.0
C C16 4 0.3869 0.1644 0.0968 1.0
C C17 4 0.3923 0.6727 0.3111 1.0
C C18 4 0.4298 0.2494 0.1214 1.0
C C19 4 0.4395 0.0734 0.1094 1.0
C C20 4 0.4688 0.1094 0.6228 1.0
Br Br21 4 0.1436 0.5223 0.2370 1.0
N N22 4 0.1755 0.7465 0.7129 1.0
O O23 4 0.1709 0.1846 0.5025 1.0
O O24 4 0.2739 0.2101 0.0521 1.0
O O25 4 0.4813 0.6640 0.8427 1.0
]
|
[0.215,0.077,0.151,0.382,0.576,0.204,0.232,0.273,0.356,0.591,0.735,0.335,0.232,0.189,0.839,0.587,0.541,0.68,0.303,0.596,1.0,0.397,0.341,0.318,0.301,0.28,0.276,0.263,0.23,0.22,0.202,0.194,0.189,0.187,0.174,0.167,0.166,0.16,0.154,0.15]
|
COD
|
2021744
|
C19H16O
|
data_[H384.0048C456O24]
loop_
_atom_type_symbol
_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 [R-3]
_cell_length_a [19.1399]
_cell_length_b [19.1399]
_cell_length_c [26.7399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [H384.0048C456O24]
_chemical_formula_sum '[H384.0048 C456 O24]'
_cell_volume [8483.3960]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 18 0.0002 0.5403 0.4038 0.7436
H H1 18 0.0006 0.2374 0.8627 0.7436
H H2 18 0.0014 0.0882 0.0462 0.7436
H H3 18 0.0017 0.0420 0.8082 0.2479
H H4 18 0.0050 0.1686 0.1954 0.7436
H H5 18 0.0050 0.5565 0.4414 0.2564
H H6 18 0.0068 0.2815 0.0647 0.2564
H H7 18 0.0075 0.1991 0.4647 0.2564
H H8 18 0.0108 0.0951 0.0567 0.2564
H H9 18 0.0113 0.7297 0.3745 0.2564
H H10 18 0.0139 0.0777 0.2817 0.2479
H H11 18 0.0156 0.0457 0.2965 0.0855
H H12 18 0.0158 0.0930 0.1434 0.2564
H H13 18 0.0172 0.7521 0.1394 0.2564
H H14 18 0.0177 0.9227 0.7632 0.2479
H H15 18 0.0178 0.6171 0.9156 0.2564
H H16 18 0.0179 0.3074 0.0980 0.7436
H H17 18 0.0200 0.0826 0.7280 0.2479
H H18 18 0.0217 0.8702 0.5168 0.7436
H H19 18 0.0241 0.8439 0.2721 0.7436
H H20 18 0.0248 0.2702 0.3291 0.7436
H H21 18 0.0264 0.6018 0.9135 0.7436
H H22 18 0.0290 0.0949 0.7785 0.0855
H H23 18 0.0290 0.7464 0.4607 0.2564
H H24 18 0.0292 0.1400 0.8348 0.7436
H H25 18 0.0320 0.7585 0.0529 0.2564
H H26 18 0.0347 0.0799 0.2071 0.0855
H H27 18 0.0347 0.9359 0.2540 0.0855
H H28 18 0.0392 0.5812 0.2492 0.2564
H H29 18 0.0400 0.4701 0.8296 0.7436
H H30 18 0.0437 0.1011 0.4472 0.2564
H H31 18 0.0439 0.1407 0.6766 0.2564
H H32 18 0.0462 0.5979 0.7291 0.7436
H H33 18 0.0463 0.4781 0.8347 0.2564
H H34 18 0.0482 0.4533 0.0062 0.2564
H H35 18 0.0511 0.9278 0.4298 0.7436
H H36 18 0.0526 0.7814 0.3708 0.7436
H H37 18 0.0561 0.1183 0.3446 0.7436
H H38 18 0.0618 0.5161 0.3050 0.7436
H H39 18 0.0636 0.5356 0.3237 0.2564
H H40 18 0.0710 0.8795 0.0110 0.2564
H H41 18 0.0719 0.5332 0.2196 0.7436
H H42 18 0.0740 0.8318 0.9071 0.7436
H H43 18 0.0745 0.5912 0.1214 0.7436
H H44 18 0.0826 0.5668 0.6004 0.2564
H H45 18 0.0848 0.8876 0.7884 0.2564
H H46 18 0.0951 0.9005 0.3014 0.2564
H H47 18 0.0991 0.2146 0.0182 0.7436
C C48 18 0.0002 0.1315 0.8652 0.7436
C C49 18 0.0049 0.2788 0.7549 0.2564
C C50 18 0.0070 0.2067 0.2662 0.7436
C C51 18 0.0077 0.6296 0.5767 0.7436
C C52 18 0.0082 0.1082 0.4257 0.2564
C C53 18 0.0088 0.7386 0.2513 0.7436
C C54 18 0.0115 0.5952 0.1072 0.2564
C C55 18 0.0130 0.6064 0.0566 0.2564
C C56 18 0.0148 0.8349 0.5636 0.2564
C C57 18 0.0152 0.2105 0.7349 0.7436
C C58 18 0.0157 0.5898 0.0583 0.7436
C C59 18 0.0165 0.8105 0.1185 0.7436
C C60 18 0.0171 0.1207 0.3654 0.7436
C C61 18 0.0181 0.6216 0.5909 0.2564
C C62 18 0.0185 0.5026 0.4065 0.7436
C C63 18 0.0204 0.5173 0.4346 0.2564
C C64 18 0.0222 0.2177 0.7746 0.2564
C C65 18 0.0231 0.9394 0.6186 0.2564
C C66 18 0.0232 0.5762 0.1076 0.7436
C C67 18 0.0241 0.9392 0.1082 0.7436
C C68 18 0.0265 0.1236 0.4161 0.7436
C C69 18 0.0279 0.2148 0.2165 0.7436
C C70 18 0.0288 0.8730 0.5521 0.7436
C C71 18 0.0330 0.5589 0.5873 0.2564
C C72 18 0.0336 0.8017 0.1227 0.2564
C C73 18 0.0361 0.5760 0.5802 0.7436
C C74 18 0.0392 0.2744 0.2948 0.7436
C C75 18 0.0416 0.8052 0.0711 0.2564
C C76 18 0.0439 0.8662 0.2078 0.2564
C C77 18 0.0443 0.4593 0.8637 0.7436
C C78 18 0.0445 0.4750 0.8701 0.2564
C C79 18 0.0456 0.4584 0.9710 0.2564
C C80 18 0.0478 0.8786 0.6561 0.7436
C C81 18 0.0489 0.8684 0.1500 0.2564
C C82 18 0.0498 0.1180 0.0648 0.7436
C C83 18 0.0530 0.8769 0.7133 0.7436
C C84 18 0.0584 0.8223 0.0745 0.7436
C C85 18 0.0589 0.1323 0.0736 0.2564
C C86 18 0.0623 0.1301 0.1252 0.2564
C C87 18 0.0632 0.8758 0.0462 0.2564
C C88 18 0.0676 0.8274 0.5924 0.2564
C C89 18 0.0750 0.1499 0.6471 0.2564
C C90 18 0.0852 0.8923 0.0480 0.7436
C C91 18 0.0941 0.8739 0.5737 0.7436
C C92 18 0.0956 0.5295 0.4448 0.2564
C C93 18 0.0965 0.2350 0.7304 0.7436
C C94 18 0.0965 0.2343 0.2816 0.2564
C C95 18 0.0966 0.8701 0.6356 0.2564
C C96 18 0.0977 0.5407 0.8975 0.2564
C C97 18 0.1041 0.8774 0.6245 0.7436
C C98 6 0.0000 0.0000 0.1258 0.7436
C C99 6 0.0000 0.0000 0.3627 0.2564
O O100 18 0.0199 0.9227 0.2241 0.2564
O O101 18 0.0301 0.9325 0.7329 0.7436
O O102 6 0.0000 0.0000 0.1794 0.7436
O O103 6 0.0000 0.0000 0.3099 0.2564
]
|
[0.426,0.392,0.336,0.526,0.193,0.681,0.304,0.354,0.577,0.7,0.509,0.412,0.304,0.672,0.828,0.491,0.52,0.986,0.678,0.65,1.0,0.955,0.167,0.104,0.088,0.073,0.07,0.069,0.061,0.058,0.053,0.052,0.05,0.048,0.044,0.043,0.043,0.043,0.041,0.04]
|
COD
|
2218733
|
C40H38N8O8Zn
|
data_[Zn4H152C160N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3570]
_cell_length_b [14.7230]
_cell_length_c [15.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH38C40(NO)8]
_chemical_formula_sum '[Zn4 H152 C160 N32 O32]'
_cell_volume [3642.7881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1702 0.2500 1.0
H H1 8 0.0298 0.3381 0.6599 1.0
H H2 8 0.0362 0.3861 0.4103 1.0
H H3 8 0.0395 0.1457 0.8447 1.0
H H4 8 0.0553 0.4909 0.6806 1.0
H H5 8 0.0642 0.4657 0.9461 1.0
H H6 8 0.0847 0.0211 0.2086 1.0
H H7 8 0.0987 0.0852 0.4284 1.0
H H8 8 0.1370 0.2367 0.6753 1.0
H H9 8 0.1402 0.2797 0.4236 1.0
H H10 8 0.1415 0.0670 0.2476 1.0
H H11 8 0.1560 0.2329 0.8618 1.0
H H12 8 0.1619 0.0445 0.0347 1.0
H H13 8 0.1723 0.3991 0.2701 1.0
H H14 8 0.1771 0.3851 0.0894 1.0
H H15 8 0.1830 0.0314 0.9355 1.0
H H16 8 0.1885 0.2972 0.9964 1.0
H H17 8 0.2288 0.1718 0.5348 1.0
H H18 8 0.2353 0.2097 0.2896 1.0
H H19 8 0.2452 0.0869 0.7781 1.0
C C20 8 0.0034 0.1537 0.9706 1.0
C C21 8 0.0229 0.1910 0.0552 1.0
C C22 8 0.0532 0.1705 0.8997 1.0
C C23 8 0.0687 0.0935 0.5485 1.0
C C24 8 0.0825 0.3584 0.6738 1.0
C C25 8 0.0887 0.4032 0.4289 1.0
C C26 8 0.0938 0.2479 0.0636 1.0
C C27 8 0.0979 0.4492 0.6857 1.0
C C28 8 0.1064 0.4919 0.4502 1.0
C C29 8 0.1158 0.2946 0.1482 1.0
C C30 8 0.1226 0.2232 0.9095 1.0
C C31 8 0.1419 0.2613 0.9903 1.0
C C32 8 0.1456 0.2987 0.6829 1.0
C C33 8 0.1504 0.3406 0.4358 1.0
C C34 8 0.1767 0.4789 0.7051 1.0
C C35 8 0.1770 0.0002 0.4911 1.0
C C36 8 0.1960 0.4212 0.2162 1.0
C C37 8 0.2219 0.3316 0.7034 1.0
C C38 8 0.2281 0.3694 0.4613 1.0
C C39 8 0.2410 0.4597 0.4808 1.0
N N40 8 0.1110 0.0647 0.4803 1.0
N N41 8 0.1642 0.3682 0.1415 1.0
N N42 8 0.1809 0.4792 0.9764 1.0
N N43 8 0.2388 0.4203 0.7140 1.0
O O44 8 0.0246 0.1755 0.3787 1.0
O O45 8 0.0883 0.0622 0.2478 1.0
O O46 8 0.0891 0.0724 0.6254 1.0
O O47 8 0.0926 0.2695 0.2220 1.0
]
|
[0.322,0.263,0.365,0.277,0.294,0.261,0.369,0.765,0.315,0.282,0.241,0.492,0.641,0.355,0.553,0.494,0.691,0.625,0.512,0.393,1.0,0.622,0.572,0.483,0.481,0.402,0.39,0.37,0.366,0.332,0.261,0.258,0.254,0.233,0.226,0.217,0.2,0.194,0.192,0.191]
|
COD
|
2016491
|
C12H18N2O6
|
data_[H72C48N8O24]
loop_
_atom_type_symbol
_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]
_cell_length_a [15.3480]
_cell_length_b [17.8805]
_cell_length_c [4.7728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H9C6NO3]
_chemical_formula_sum '[H72 C48 N8 O24]'
_cell_volume [1309.7991]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0134 0.0634 0.4817 1.0
H H1 4 0.0321 0.2386 0.1408 1.0
H H2 4 0.0480 0.3650 0.8190 1.0
H H3 4 0.0480 0.5513 0.0900 1.0
H H4 4 0.0579 0.1525 0.1122 1.0
H H5 4 0.0584 0.7203 0.5269 1.0
H H6 4 0.0640 0.3680 0.0980 1.0
H H7 4 0.0914 0.9676 0.8179 1.0
H H8 4 0.0977 0.5923 0.5133 1.0
H H9 4 0.1540 0.4957 0.8250 1.0
H H10 4 0.1559 0.6250 0.2621 1.0
H H11 4 0.1590 0.4404 0.5600 1.0
H H12 4 0.1633 0.7500 0.8604 1.0
H H13 4 0.1827 0.2235 0.1806 1.0
H H14 4 0.1953 0.1492 0.6630 1.0
H H15 4 0.2350 0.8450 0.1040 1.0
H H16 4 0.2410 0.4547 0.7480 1.0
H H17 4 0.2451 0.0201 0.6732 1.0
C C18 4 0.0115 0.8250 0.4684 1.0
C C19 4 0.0226 0.8985 0.5579 1.0
C C20 4 0.0541 0.1948 0.2457 1.0
C C21 4 0.0650 0.7708 0.5846 1.0
C C22 4 0.0853 0.9173 0.7571 1.0
C C23 4 0.1279 0.7882 0.7824 1.0
C C24 4 0.1386 0.5787 0.3612 1.0
C C25 4 0.1386 0.8619 0.8656 1.0
C C26 4 0.1468 0.2128 0.3508 1.0
C C27 4 0.1536 0.2818 0.5383 1.0
C C28 4 0.2185 0.5406 0.4828 1.0
C C29 4 0.2270 0.0955 0.3448 1.0
N N30 4 0.1880 0.1493 0.4913 1.0
N N31 4 0.1913 0.4785 0.6692 1.0
O O32 4 0.0284 0.3831 0.9688 1.0
O O33 4 0.0978 0.5286 0.1718 1.0
O O34 4 0.1163 0.3410 0.4536 1.0
O O35 4 0.1972 0.2764 0.7571 1.0
O O36 4 0.2014 0.8824 0.0543 1.0
O O37 4 0.2228 0.0895 0.0890 1.0
]
|
[0.65,0.899,0.443,0.659,0.055,0.28,0.283,0.734,0.332,0.428,0.974,0.585,0.464,0.68,0.897,0.342,0.677,0.705,0.418,0.257,1.0,0.871,0.701,0.564,0.545,0.543,0.542,0.517,0.476,0.466,0.435,0.427,0.403,0.286,0.259,0.232,0.221,0.217,0.206,0.203]
|
COD
|
4103520
|
C7H5FN3S4
|
data_[H20C28S16N12F4]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [5.2038]
_cell_length_b [11.6317]
_cell_length_c [17.7657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7S4N3F]
_chemical_formula_sum '[H20 C28 S16 N12 F4]'
_cell_volume [1034.9877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0232 0.1319 0.0549 1.0
H H1 4 0.1044 0.1060 0.5609 1.0
H H2 4 0.2066 0.2008 0.6415 1.0
H H3 4 0.2297 0.7354 0.4478 1.0
H H4 4 0.3579 0.2098 0.5636 1.0
C C5 4 0.0155 0.6607 0.6702 1.0
C C6 4 0.0423 0.7193 0.4623 1.0
C C7 4 0.0465 0.1570 0.9140 1.0
C C8 4 0.1700 0.1937 0.5780 1.0
C C9 4 0.2164 0.7326 0.7117 1.0
C C10 4 0.2992 0.7015 0.0896 1.0
C C11 4 0.3593 0.6986 0.1738 1.0
S S12 4 0.1776 0.0716 0.7874 1.0
S S13 4 0.3361 0.0522 0.3914 1.0
S S14 4 0.3858 0.1043 0.2791 1.0
S S15 4 0.3982 0.0132 0.9027 1.0
N N16 4 0.1027 0.7238 0.5484 1.0
N N17 4 0.2382 0.0916 0.9547 1.0
N N18 4 0.4274 0.6360 0.0523 1.0
F F19 4 0.2729 0.7359 0.7902 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2108707
|
C5H3N7
|
data_[H24C40N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9650]
_cell_length_b [18.2510]
_cell_length_c [8.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5N7]
_chemical_formula_sum '[H24 C40 N56]'
_cell_volume [1293.3542]
_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 0.0397 0.1305 0.2179 1.0
H H1 4 0.1057 0.7181 0.4200 1.0
H H2 4 0.1917 0.0520 0.9503 1.0
H H3 4 0.3581 0.0525 0.5909 1.0
H H4 4 0.3775 0.1714 0.0149 1.0
H H5 4 0.4775 0.6429 0.7795 1.0
C C6 4 0.0050 0.1936 0.6870 1.0
C C7 4 0.0250 0.7317 0.3437 1.0
C C8 4 0.0610 0.1800 0.2360 1.0
C C9 4 0.1810 0.2024 0.3450 1.0
C C10 4 0.2250 0.0074 0.9940 1.0
C C11 4 0.3318 0.2156 0.9790 1.0
C C12 4 0.3550 0.5706 0.6420 1.0
C C13 4 0.4357 0.0395 0.6701 1.0
C C14 4 0.4540 0.5343 0.2130 1.0
C C15 4 0.4660 0.5936 0.7540 1.0
N N16 4 0.0645 0.5175 0.8508 1.0
N N17 4 0.0677 0.5784 0.8674 1.0
N N18 4 0.0921 0.6441 0.9007 1.0
N N19 4 0.1215 0.1690 0.7916 1.0
N N20 4 0.1545 0.5593 0.4490 1.0
N N21 4 0.2101 0.2229 0.8700 1.0
N N22 4 0.2433 0.6091 0.5481 1.0
N N23 4 0.2878 0.1671 0.4495 1.0
N N24 4 0.3416 0.0009 0.1010 1.0
N N25 4 0.3518 0.5842 0.1415 1.0
N N26 4 0.3653 0.7097 0.2080 1.0
N N27 4 0.3670 0.6490 0.1839 1.0
N N28 4 0.3776 0.2189 0.5303 1.0
N N29 4 0.4350 0.0567 0.1697 1.0
]
|
[0.272,0.286,0.268,0.56,0.587,0.339,0.479,0.339,0.365,0.406,0.974,0.854,0.5,0.707,0.651,0.444,0.45,0.582,0.721,0.437,1.0,0.411,0.219,0.081,0.054,0.051,0.046,0.041,0.041,0.036,0.029,0.027,0.027,0.026,0.026,0.025,0.023,0.02,0.019,0.018]
|
COD
|
2242482
|
Cs2F6Re
|
data_[Cs2Re1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2680]
_cell_length_b [6.2680]
_cell_length_c [4.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2ReF6]
_chemical_formula_sum '[Cs2 Re1 F6]'
_cell_volume [167.7736]
_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
[
Cs Cs0 2 0.3333 0.6667 0.3003 1.0
Re Re1 1 0.0000 0.0000 0.0000 1.0
F F2 6 0.1514 0.3027 0.7835 1.0
]
|
[0.65,0.316,0.42,0.897,0.654,0.533,0.975,0.901,0.56,0.719,0.881,0.56,0.901,0.769,0.849,0.792,0.719,0.181,0.366,0.881,1.0,0.847,0.723,0.702,0.588,0.581,0.529,0.512,0.481,0.479,0.448,0.35,0.323,0.236,0.221,0.187,0.087,0.077,0.073,0.062]
|
COD
|
2240644
|
C10H21Cl4CuN3
|
data_[Cu4H84C40N12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.0041]
_cell_length_b [7.1161]
_cell_length_c [14.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH21C10N3Cl4]
_chemical_formula_sum '[Cu4 H84 C40 N12 Cl16]'
_cell_volume [1606.0414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2409 0.5443 0.7745 1.0
H H1 4 0.0020 0.5793 0.9113 1.0
H H2 4 0.0224 0.6072 0.7388 1.0
H H3 4 0.0668 0.2451 0.6151 1.0
H H4 4 0.0682 0.0206 0.9359 1.0
H H5 4 0.0922 0.0373 0.5946 1.0
H H6 4 0.2121 0.0012 0.7729 1.0
H H7 4 0.2219 0.6721 0.5055 1.0
H H8 4 0.2283 0.1748 0.0451 1.0
H H9 4 0.2842 0.6156 0.4508 1.0
H H10 4 0.3012 0.0373 0.1161 1.0
H H11 4 0.3036 0.0481 0.5777 1.0
H H12 4 0.3191 0.2461 0.9632 1.0
H H13 4 0.3812 0.1497 0.6654 1.0
H H14 4 0.4028 0.5367 0.0019 1.0
H H15 4 0.4074 0.5098 0.5003 1.0
H H16 4 0.4218 0.6369 0.1079 1.0
H H17 4 0.4301 0.5429 0.6731 1.0
H H18 4 0.4613 0.1809 0.0273 1.0
H H19 4 0.4779 0.0396 0.6017 1.0
H H20 4 0.4822 0.0452 0.8436 1.0
H H21 4 0.4892 0.1404 0.1978 1.0
C C22 4 0.0364 0.0745 0.7859 1.0
C C23 4 0.0586 0.1108 0.6234 1.0
C C24 4 0.0854 0.0273 0.8808 1.0
C C25 4 0.1648 0.0163 0.7917 1.0
C C26 4 0.2392 0.5678 0.4721 1.0
C C27 4 0.2758 0.0917 0.0475 1.0
C C28 4 0.3584 0.1148 0.5932 1.0
C C29 4 0.4207 0.5163 0.0745 1.0
C C30 4 0.4224 0.1000 0.0460 1.0
C C31 4 0.4689 0.0322 0.1527 1.0
N N32 4 0.0864 0.0672 0.7307 1.0
N N33 4 0.1658 0.5096 0.3831 1.0
N N34 4 0.3421 0.2088 0.0303 1.0
Cl Cl35 4 0.1279 0.6236 0.6349 1.0
Cl Cl36 4 0.1762 0.0223 0.3797 1.0
Cl Cl37 4 0.3323 0.7353 0.2698 1.0
Cl Cl38 4 0.3336 0.1999 0.3139 1.0
]
|
[0.378,0.288,0.448,0.535,0.631,0.148,0.125,0.437,0.496,0.621,0.363,0.441,0.682,0.83,0.362,0.678,0.99,0.795,0.229,0.917,1.0,0.88,0.788,0.772,0.719,0.577,0.478,0.457,0.455,0.431,0.427,0.415,0.414,0.386,0.378,0.375,0.372,0.319,0.311,0.31]
|
COD
|
1543778
|
C12H11N5O
|
data_[H44C48N20O4]
loop_
_atom_type_symbol
_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 [7.5436]
_cell_length_b [15.6498]
_cell_length_c [10.9701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12N5O]
_chemical_formula_sum '[H44 C48 N20 O4]'
_cell_volume [1229.3445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0580 0.6092 0.5165 0.61
H H1 4 0.0594 0.5894 0.5043 0.39
H H2 4 0.1130 0.6008 0.1655 0.61
H H3 4 0.1231 0.6849 0.5323 0.39
H H4 4 0.1397 0.6470 0.1740 0.39
H H5 4 0.1573 0.6962 0.5098 0.61
H H6 4 0.1640 0.1984 0.8381 1.0
H H7 4 0.1733 0.1460 0.5149 1.0
H H8 4 0.1948 0.2294 0.7103 1.0
H H9 4 0.2545 0.5808 0.9285 1.0
H H10 4 0.3101 0.0677 0.8235 1.0
H H11 4 0.3274 0.1033 0.4670 1.0
H H12 4 0.3702 0.1889 0.5450 1.0
H H13 4 0.4604 0.1474 0.2718 1.0
C C14 4 0.0040 0.6398 0.8182 1.0
C C15 4 0.1262 0.6088 0.2519 0.61
C C16 4 0.1428 0.6190 0.3610 0.61
C C17 4 0.1441 0.6068 0.8799 1.0
C C18 4 0.1470 0.6439 0.2602 0.39
C C19 4 0.1545 0.6305 0.5019 0.39
C C20 4 0.1570 0.6400 0.3689 0.39
C C21 4 0.1627 0.6351 0.4969 0.61
C C22 4 0.1726 0.1796 0.7559 1.0
C C23 4 0.3048 0.1355 0.5351 1.0
C C24 4 0.3371 0.1177 0.7785 1.0
C C25 4 0.3543 0.5146 0.6102 1.0
C C26 4 0.3724 0.0859 0.6576 1.0
C C27 4 0.4151 0.1063 0.2086 1.0
C C28 4 0.4841 0.6578 0.6353 1.0
N N29 4 0.2682 0.0445 0.0287 1.0
N N30 4 0.3096 0.1224 0.0931 1.0
N N31 4 0.3381 0.6016 0.5872 1.0
N N32 4 0.4514 0.0209 0.2256 1.0
N N33 4 0.4661 0.0178 0.6551 1.0
O O34 4 0.4659 0.7334 0.6109 1.0
]
|
[0.304,0.382,0.461,0.288,0.236,0.806,0.312,0.186,0.309,0.188,0.27,0.335,0.233,0.32,0.113,0.449,0.428,0.438,0.189,0.282,1.0,0.366,0.294,0.252,0.219,0.205,0.193,0.179,0.171,0.17,0.156,0.148,0.131,0.117,0.113,0.109,0.108,0.098,0.097,0.093]
|
COD
|
2009323
|
C36H32N3O5PS
|
data_[P2H64C72S2N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4027]
_cell_length_b [11.5682]
_cell_length_c [14.9296]
_cell_angle_alpha [77.0833]
_cell_angle_beta [72.0218]
_cell_angle_gamma [85.2316]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH32C36SN3O5]
_chemical_formula_sum '[P2 H64 C72 S2 N6 O10]'
_cell_volume [1665.4775]
_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 0.1195 0.4714 0.7560 1.0
H H1 2 0.0303 0.5738 0.0460 1.0
H H2 2 0.0305 0.3045 0.2532 1.0
H H3 2 0.0451 0.0830 0.0593 1.0
H H4 2 0.0461 0.4438 0.5888 1.0
H H5 2 0.0478 0.0330 0.6571 1.0
H H6 2 0.0613 0.7365 0.9170 1.0
H H7 2 0.0707 0.1719 0.6428 1.0
H H8 2 0.1161 0.6482 0.2297 1.0
H H9 2 0.1667 0.3947 0.4421 1.0
H H10 2 0.1788 0.0621 0.9065 1.0
H H11 2 0.1826 0.8808 0.0747 1.0
H H12 2 0.1947 0.9698 0.2037 1.0
H H13 2 0.1955 0.0806 0.6398 1.0
H H14 2 0.2148 0.2253 0.7774 1.0
H H15 2 0.2403 0.6715 0.4371 1.0
H H16 2 0.2542 0.2510 0.2486 1.0
H H17 2 0.2781 0.4187 0.0429 1.0
H H18 2 0.2918 0.8122 0.9339 1.0
H H19 2 0.3151 0.5561 0.0038 1.0
H H20 2 0.3398 0.5933 0.2220 1.0
H H21 2 0.3399 0.9899 0.2146 1.0
H H22 2 0.3526 0.1929 0.0097 1.0
H H23 2 0.3862 0.3939 0.6719 1.0
H H24 2 0.3941 0.3411 0.4115 1.0
H H25 2 0.4080 0.3952 0.2308 1.0
H H26 2 0.4140 0.4573 0.9575 1.0
H H27 2 0.4245 0.9956 0.6209 1.0
H H28 2 0.4333 0.0735 0.3911 1.0
H H29 2 0.4603 0.1221 0.8703 1.0
H H30 2 0.4629 0.9227 0.7140 1.0
H H31 2 0.4770 0.2282 0.1065 1.0
H H32 2 0.4962 0.6604 0.4735 1.0
C C33 2 0.0053 0.7440 0.9792 1.0
C C34 2 0.0138 0.3527 0.9443 1.0
C C35 2 0.0511 0.4815 0.2423 1.0
C C36 2 0.0574 0.1489 0.0066 1.0
C C37 2 0.0927 0.3633 0.2474 1.0
C C38 2 0.0975 0.3425 0.8532 1.0
C C39 2 0.1108 0.0982 0.6233 1.0
C C40 2 0.1378 0.1367 0.9161 1.0
C C41 2 0.1394 0.4233 0.5762 1.0
C C42 2 0.1440 0.5674 0.2330 1.0
C C43 2 0.1587 0.2335 0.8394 1.0
C C44 2 0.1793 0.9687 0.4810 1.0
C C45 2 0.2021 0.7724 0.5397 1.0
C C46 2 0.2041 0.4230 0.6451 1.0
C C47 2 0.2109 0.3935 0.4893 1.0
C C48 2 0.2116 0.5837 0.7693 1.0
C C49 2 0.2259 0.3317 0.2440 1.0
C C50 2 0.2270 0.7497 0.4487 1.0
C C51 2 0.2314 0.8488 0.3752 1.0
C C52 2 0.2330 0.6836 0.6907 1.0
C C53 2 0.2767 0.5348 0.2287 1.0
C C54 2 0.2774 0.8662 0.0576 1.0
C C55 2 0.2825 0.9314 0.2063 1.0
C C56 2 0.2828 0.5777 0.8392 1.0
C C57 2 0.2868 0.7964 0.7020 1.0
C C58 2 0.3169 0.4173 0.2340 1.0
C C59 2 0.3194 0.4792 0.9856 1.0
C C60 2 0.3409 0.3929 0.6257 1.0
C C61 2 0.3421 0.8247 0.9742 1.0
C C62 2 0.3457 0.3623 0.4710 1.0
C C63 2 0.3506 0.8866 0.1161 1.0
C C64 2 0.4109 0.3616 0.5392 1.0
C C65 2 0.4473 0.1779 0.9925 1.0
C C66 2 0.4709 0.9246 0.6465 1.0
C C67 2 0.4791 0.8017 0.9499 1.0
C C68 2 0.4886 0.8642 0.0903 1.0
S S69 2 0.1444 0.1152 0.4954 1.0
N N70 2 0.1769 0.8832 0.5572 1.0
N N71 2 0.1991 0.6768 0.6150 1.0
N N72 2 0.2084 0.9590 0.3885 1.0
O O73 2 0.2246 0.8552 0.7584 1.0
O O74 2 0.2471 0.4872 0.9161 1.0
O O75 2 0.2625 0.8285 0.2849 1.0
O O76 2 0.3679 0.6481 0.8315 1.0
O O77 2 0.4102 0.8200 0.6401 1.0
]
|
[0.312,0.199,0.287,0.283,0.2,0.15,0.242,0.267,0.19,0.31,0.294,0.36,0.145,0.287,0.352,0.203,0.25,0.516,0.263,0.374,1.0,0.978,0.879,0.83,0.674,0.672,0.665,0.598,0.573,0.534,0.532,0.524,0.501,0.493,0.474,0.472,0.433,0.424,0.423,0.407]
|
COD
|
2216549
|
C11H11CuN3O8
|
data_[Cu2H22C22N6O16]
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 [6.9610]
_cell_length_b [9.1900]
_cell_length_c [11.6910]
_cell_angle_alpha [68.6940]
_cell_angle_beta [87.3160]
_cell_angle_gamma [84.6230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH11C11N3O8]
_chemical_formula_sum '[Cu2 H22 C22 N6 O16]'
_cell_volume [693.6439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.2443 0.7514 0.2530 1.0
H H1 2 0.0150 0.6861 0.5483 1.0
H H2 2 0.0585 0.1498 0.5480 1.0
H H3 2 0.1873 0.4305 0.2145 1.0
H H4 2 0.2332 0.3234 0.9068 1.0
H H5 2 0.2491 0.9556 0.4541 1.0
H H6 2 0.3115 0.5737 0.7892 1.0
H H7 2 0.3345 0.9547 0.9796 1.0
H H8 2 0.3554 0.8634 0.8158 1.0
H H9 2 0.3824 0.4730 0.4061 1.0
H H10 2 0.3932 0.8077 0.5166 1.0
H H11 2 0.4691 0.4489 0.6376 1.0
C C12 2 0.0111 0.7501 0.4616 1.0
C C13 2 0.0883 0.3314 0.6087 1.0
C C14 2 0.2015 0.3589 0.0685 1.0
C C15 2 0.2107 0.4606 0.1305 1.0
C C16 2 0.2395 0.3980 0.9427 1.0
C C17 2 0.2573 0.6106 0.0590 1.0
C C18 2 0.2858 0.5453 0.8729 1.0
C C19 2 0.2930 0.6519 0.9324 1.0
C C20 2 0.3159 0.8532 0.9857 1.0
C C21 2 0.3239 0.8678 0.4418 1.0
C C22 2 0.4652 0.9264 0.3348 1.0
N N23 2 0.1424 0.2014 0.1398 1.0
N N24 2 0.2740 0.7418 0.0896 1.0
N N25 2 0.3290 0.8066 0.8904 1.0
O O26 2 0.0046 0.3392 0.7053 1.0
O O27 2 0.1047 0.1687 0.2491 1.0
O O28 2 0.1297 0.1101 0.0858 1.0
O O29 2 0.2009 0.7724 0.4129 1.0
O O30 2 0.2437 0.3850 0.5674 1.0
O O31 2 0.4129 0.9886 0.6564 1.0
O O32 2 0.4380 0.5216 0.3452 1.0
O O33 2 0.4483 0.8870 0.2422 1.0
]
|
[0.321,0.176,0.317,0.299,0.623,0.19,0.285,0.355,0.282,0.17,0.466,0.169,0.167,0.385,0.519,0.541,0.533,0.431,0.525,0.31,1.0,0.531,0.496,0.475,0.445,0.439,0.434,0.376,0.357,0.345,0.33,0.321,0.31,0.305,0.302,0.302,0.291,0.277,0.272,0.272]
|
COD
|
2235501
|
C19H12BrCl2LaN2O3
|
data_[La8H96C152Br8N16Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2957]
_cell_length_b [22.1040]
_cell_length_c [22.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LaH12C19BrN2Cl2O3]
_chemical_formula_sum '[La8 H96 C152 Br8 N16 Cl16 O24]'
_cell_volume [4054.2699]
_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
[
La La0 8 0.2163 0.7425 0.9626 1.0
H H1 8 0.0001 0.0585 0.7666 1.0
H H2 8 0.0089 0.5349 0.6317 1.0
H H3 8 0.0668 0.6208 0.2581 1.0
H H4 8 0.0815 0.5662 0.8917 1.0
H H5 8 0.0853 0.1341 0.6816 1.0
H H6 8 0.0893 0.6499 0.3569 1.0
H H7 8 0.0907 0.1048 0.9363 1.0
H H8 8 0.1465 0.5922 0.0971 1.0
H H9 8 0.1617 0.6818 0.1843 1.0
H H10 8 0.1677 0.0496 0.0331 1.0
H H11 8 0.1718 0.5899 0.4818 1.0
H H12 8 0.2022 0.2228 0.6550 1.0
C C13 8 0.0040 0.0436 0.5932 1.0
C C14 8 0.0177 0.5158 0.1085 1.0
C C15 8 0.0357 0.0711 0.8549 1.0
C C16 8 0.0428 0.0852 0.7948 1.0
C C17 8 0.0984 0.1136 0.8953 1.0
C C18 8 0.1035 0.1364 0.5407 1.0
C C19 8 0.1131 0.1391 0.7751 1.0
C C20 8 0.1145 0.6576 0.2677 1.0
C C21 8 0.1162 0.0710 0.5553 1.0
C C22 8 0.1262 0.1591 0.7119 1.0
C C23 8 0.1279 0.6760 0.3273 1.0
C C24 8 0.1393 0.5516 0.0865 1.0
C C25 8 0.1707 0.6933 0.2246 1.0
C C26 8 0.1755 0.1795 0.8188 1.0
C C27 8 0.1954 0.2124 0.6957 1.0
C C28 8 0.2430 0.0348 0.5321 1.0
C C29 8 0.2436 0.7484 0.2394 1.0
C C30 8 0.2488 0.2351 0.8015 1.0
C C31 8 0.2497 0.5257 0.0485 1.0
Br Br32 8 0.1322 0.0505 0.3372 1.0
N N33 8 0.1683 0.1654 0.8798 1.0
N N34 8 0.1912 0.7276 0.3452 1.0
Cl Cl35 8 0.0378 0.7224 0.0736 1.0
Cl Cl36 8 0.0703 0.1810 0.0437 1.0
O O37 8 0.0171 0.6644 0.9406 1.0
O O38 8 0.1421 0.5573 0.4954 1.0
O O39 8 0.2182 0.1607 0.5117 1.0
]
|
[0.453,0.178,0.273,0.298,0.403,0.232,0.199,0.38,0.254,0.422,0.47,0.401,0.453,0.148,0.47,0.422,0.298,0.307,0.493,0.345,1.0,0.631,0.54,0.536,0.53,0.51,0.506,0.449,0.437,0.431,0.38,0.358,0.355,0.343,0.339,0.333,0.327,0.325,0.318,0.313]
|
COD
|
2018627
|
C9H7N7
|
data_[H14C18N14]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [3.7413]
_cell_length_b [7.8684]
_cell_length_c [15.4092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H7C9N7]
_chemical_formula_sum '[H14 C18 N14]'
_cell_volume [453.4529]
_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 0.1568 0.1172 0.4421 1.0
H H1 2 0.3893 0.3348 0.3665 1.0
H H2 2 0.5544 0.0092 0.6768 1.0
H H3 2 0.5832 0.4494 0.7760 1.0
H H4 2 0.7462 0.2072 0.0862 1.0
H H5 2 0.7595 0.4497 0.9950 1.0
H H6 2 0.9821 0.2861 0.7067 1.0
C C7 2 0.3488 0.0032 0.3388 1.0
C C8 2 0.4573 0.1405 0.2812 1.0
C C9 2 0.4645 0.3083 0.3097 1.0
C C10 2 0.5620 0.1047 0.1973 1.0
C C11 2 0.5793 0.4361 0.2564 1.0
C C12 2 0.6765 0.2322 0.1436 1.0
C C13 2 0.6888 0.3960 0.1742 1.0
C C14 2 0.8341 0.4616 0.5331 1.0
C C15 2 0.9542 0.3181 0.6474 1.0
N N16 2 0.0454 0.2236 0.5823 1.0
N N17 2 0.1482 0.1347 0.9501 1.0
N N18 2 0.2057 0.0201 0.4166 1.0
N N19 2 0.2613 0.2436 0.8944 1.0
N N20 2 0.3861 0.1614 0.8234 1.0
N N21 2 0.8134 0.4689 0.6196 1.0
N N22 2 0.9698 0.3171 0.5076 1.0
]
|
[0.297,0.298,0.298,0.293,0.293,0.179,0.179,0.229,0.229,0.613,0.577,0.259,0.259,0.577,0.54,0.54,0.563,0.563,0.486,0.486,1.0,0.193,0.188,0.167,0.163,0.126,0.124,0.116,0.113,0.093,0.048,0.047,0.047,0.047,0.04,0.039,0.038,0.036,0.035,0.035]
|
COD
|
2225016
|
C46H42Cl2N8O10Ru
|
data_[H336Ru8C368N64Cl16O80]
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
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 [25.8620]
_cell_length_b [24.4420]
_cell_length_c [18.5170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H42RuC46N8(ClO5)2]
_chemical_formula_sum '[H336 Ru8 C368 N64 Cl16 O80]'
_cell_volume [9441.9280]
_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 0.0103 0.1752 0.3201 0.388
H H1 8 0.0105 0.3014 0.4520 1.0
H H2 8 0.0172 0.1989 0.5395 1.0
H H3 8 0.0193 0.3125 0.1917 1.0
H H4 8 0.0218 0.0561 0.1406 1.0
H H5 8 0.0230 0.0289 0.8874 1.0
H H6 8 0.0237 0.4070 0.3251 1.0
H H7 8 0.0253 0.1294 0.9243 1.0
H H8 8 0.0353 0.3538 0.9955 1.0
H H9 8 0.0366 0.4747 0.6947 1.0
H H10 8 0.0388 0.2577 0.7287 0.402
H H11 8 0.0397 0.4198 0.8302 0.41
H H12 8 0.0416 0.1339 0.3085 0.388
H H13 8 0.0629 0.3621 0.2064 1.0
H H14 8 0.0643 0.2972 0.1176 1.0
H H15 8 0.0713 0.3615 0.3907 1.0
H H16 8 0.0738 0.2791 0.7005 0.402
H H17 8 0.0772 0.3857 0.0866 1.0
H H18 8 0.0785 0.0469 0.3558 1.0
H H19 8 0.0796 0.4452 0.9338 0.41
H H20 8 0.0838 0.4828 0.3340 1.0
H H21 8 0.0900 0.2210 0.4975 1.0
H H22 8 0.1022 0.1182 0.1403 1.0
H H23 8 0.1068 0.0445 0.4575 1.0
H H24 8 0.1232 0.3630 0.9636 0.392
H H25 8 0.1290 0.0019 0.4177 1.0
H H26 8 0.1299 0.2227 0.2883 1.0
H H27 8 0.1355 0.2492 0.4255 1.0
H H28 8 0.1438 0.2259 0.6007 1.0
H H29 8 0.1544 0.1888 0.5415 1.0
H H30 8 0.1551 0.0703 0.3152 1.0
H H31 8 0.1630 0.3270 0.9667 0.392
H H32 8 0.1647 0.2373 0.1998 1.0
H H33 8 0.1756 0.0889 0.7692 1.0
H H34 8 0.1770 0.4362 0.3979 1.0
H H35 8 0.1814 0.1265 0.1207 1.0
H H36 8 0.1814 0.3025 0.5506 1.0
H H37 8 0.1913 0.4922 0.0089 1.0
H H38 8 0.2041 0.3312 0.1506 1.0
H H39 8 0.2122 0.0560 0.9072 1.0
H H40 8 0.2140 0.2887 0.0264 0.408
Ru Ru41 8 0.2175 0.0833 0.6369 1.0
H H42 8 0.2196 0.4365 0.8552 1.0
H H43 8 0.2212 0.2199 0.9329 0.408
H H44 8 0.2237 0.1663 0.7667 1.0
H H45 8 0.2259 0.0796 0.0456 1.0
H H46 8 0.2337 0.1258 0.3445 1.0
H H47 8 0.2448 0.2774 0.1881 1.0
H H48 8 0.2466 0.0182 0.0706 1.0
C C49 8 0.0104 0.1230 0.5764 1.0
C C50 8 0.0127 0.0238 0.6127 1.0
C C51 8 0.0165 0.4093 0.4895 1.0
C C52 8 0.0234 0.3431 0.1621 1.0
C C53 8 0.0280 0.3219 0.0913 1.0
C C54 8 0.0337 0.3826 0.3731 1.0
C C55 8 0.0361 0.3681 0.0449 1.0
C C56 8 0.0367 0.1648 0.5575 1.0
C C57 8 0.0384 0.0270 0.1278 1.0
C C58 8 0.0390 0.0694 0.5970 1.0
C C59 8 0.0490 0.4162 0.4516 1.0
C C60 8 0.0748 0.4940 0.7218 1.0
C C61 8 0.0835 0.4745 0.5973 1.0
C C62 8 0.0910 0.0348 0.1239 1.0
C C63 8 0.0954 0.1544 0.5664 1.0
C C64 8 0.0954 0.0635 0.6032 1.0
C C65 8 0.1032 0.4808 0.3048 1.0
C C66 8 0.1072 0.4989 0.6792 1.0
C C67 8 0.1161 0.0391 0.4149 1.0
C C68 8 0.1162 0.4803 0.5593 1.0
C C69 8 0.1177 0.0872 0.1297 1.0
C C70 8 0.1211 0.0107 0.6149 1.0
C C71 8 0.1234 0.2017 0.5501 1.0
C C72 8 0.1578 0.2513 0.3009 1.0
C C73 8 0.1596 0.4530 0.3430 1.0
C C74 8 0.1636 0.4709 0.2231 1.0
C C75 8 0.1647 0.2764 0.4368 1.0
C C76 8 0.1659 0.0920 0.1199 1.0
C C77 8 0.1689 0.0765 0.4364 1.0
C C78 8 0.1726 0.4894 0.1032 1.0
C C79 8 0.1779 0.2606 0.2475 1.0
C C80 8 0.1803 0.0877 0.3705 1.0
C C81 8 0.1805 0.2857 0.3746 1.0
C C82 8 0.1926 0.0447 0.1085 1.0
C C83 8 0.1927 0.3076 0.5119 1.0
C C84 8 0.1963 0.4650 0.1851 1.0
C C85 8 0.2071 0.4793 0.0657 1.0
C C86 8 0.2142 0.0698 0.8015 1.0
C C87 8 0.2184 0.3053 0.2653 1.0
C C88 8 0.2214 0.3275 0.3892 1.0
C C89 8 0.2252 0.1217 0.3864 1.0
C C90 8 0.2356 0.0499 0.8846 1.0
C C91 8 0.2376 0.3125 0.2038 1.0
C C92 8 0.2388 0.3476 0.5320 1.0
C C93 8 0.2406 0.0522 0.0908 1.0
C C94 8 0.2475 0.1413 0.5299 1.0
N N95 8 0.0313 0.4399 0.5600 1.0
N N96 8 0.0978 0.4511 0.4836 1.0
N N97 8 0.1252 0.1062 0.5933 1.0
N N98 8 0.1730 0.0063 0.6117 1.0
N N99 8 0.1920 0.4484 0.3068 1.0
N N100 8 0.2046 0.1008 0.5158 1.0
N N101 8 0.2379 0.3394 0.3327 1.0
N N102 8 0.2455 0.0634 0.7634 1.0
Cl Cl103 8 0.1065 0.1639 0.8801 1.0
Cl Cl104 8 0.1666 0.3436 0.7119 1.0
O O105 8 0.0384 0.2646 0.6834 0.402
O O106 8 0.0513 0.1967 0.8527 1.0
O O107 8 0.0672 0.4140 0.8944 0.41
O O108 8 0.0926 0.1070 0.8697 1.0
O O109 8 0.1209 0.3231 0.6261 1.0
O O110 8 0.1327 0.3707 0.7410 1.0
O O111 8 0.1392 0.1779 0.8450 1.0
O O112 8 0.1530 0.1696 0.9739 1.0
O O113 8 0.1985 0.3873 0.7010 1.0
O O114 8 0.2101 0.3065 0.7670 1.0
O O115 8 0.2432 0.2889 0.0185 0.408
O O116 8 0.0435 0.1672 0.3232 0.388
O O117 8 0.1502 0.3384 0.9970 0.392
]
|
[0.355,0.265,0.124,0.218,0.391,0.124,0.405,0.331,0.18,0.222,0.26,0.403,0.077,0.391,0.254,0.409,0.111,0.236,0.383,0.277,1.0,0.681,0.679,0.61,0.519,0.448,0.43,0.381,0.375,0.351,0.347,0.345,0.341,0.338,0.328,0.32,0.309,0.303,0.296,0.282]
|
COD
|
3500139
|
C20H22BrFN2O
|
data_[H176C160Br8N16O8F8]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7719]
_cell_length_b [32.7564]
_cell_length_c [10.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C20BrN2OF]
_chemical_formula_sum '[H176 C160 Br8 N16 O8 F8]'
_cell_volume [3803.3362]
_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 0.0158 0.6336 0.3961 1.0
H H1 4 0.0507 0.1240 0.4059 1.0
H H2 4 0.0717 0.0071 0.8249 1.0
H H3 4 0.0752 0.1272 0.8752 1.0
H H4 4 0.0870 0.0479 0.5872 1.0
H H5 4 0.0988 0.0135 0.3781 1.0
H H6 4 0.1008 0.1574 0.3110 1.0
H H7 4 0.1105 0.5695 0.9792 1.0
H H8 4 0.1105 0.7129 0.1624 1.0
H H9 4 0.1128 0.1654 0.5935 1.0
H H10 4 0.1219 0.6490 0.6923 1.0
H H11 4 0.1363 0.1994 0.4902 1.0
H H12 4 0.1454 0.6718 0.2356 1.0
H H13 4 0.1480 0.6967 0.8681 1.0
H H14 4 0.1610 0.7248 0.3610 1.0
H H15 4 0.1647 0.2209 0.7526 1.0
H H16 4 0.1858 0.2493 0.1373 1.0
H H17 4 0.1859 0.5994 0.4875 1.0
H H18 4 0.1931 0.0084 0.2648 1.0
H H19 4 0.2114 0.1691 0.1489 1.0
H H20 4 0.2146 0.7285 0.6953 1.0
H H21 4 0.2466 0.6938 0.1517 1.0
H H22 4 0.2521 0.1209 0.5023 1.0
H H23 4 0.2640 0.7128 0.9495 1.0
H H24 4 0.2783 0.1549 0.7618 1.0
H H25 4 0.2811 0.6758 0.4226 1.0
H H26 4 0.2937 0.2447 0.7397 1.0
H H27 4 0.2987 0.1557 0.4096 1.0
H H28 4 0.3095 0.6619 0.7409 1.0
H H29 4 0.3310 0.2065 0.5750 1.0
H H30 4 0.3438 0.5725 0.6947 1.0
H H31 4 0.3479 0.7183 0.4541 1.0
H H32 4 0.3495 0.7364 0.7551 1.0
H H33 4 0.3569 0.0558 0.1904 1.0
H H34 4 0.3572 0.5993 0.1566 1.0
H H35 4 0.3716 0.1857 0.0136 1.0
H H36 4 0.3760 0.1448 0.6561 1.0
H H37 4 0.3845 0.6935 0.3323 1.0
H H38 4 0.3988 0.6688 0.8588 1.0
H H39 4 0.4044 0.1806 0.7536 1.0
H H40 4 0.4236 0.0585 0.4334 1.0
H H41 4 0.4304 0.6378 0.1000 1.0
H H42 4 0.4881 0.5722 0.4507 1.0
H H43 4 0.4884 0.0266 0.7943 1.0
C C44 4 0.0290 0.6054 0.3809 1.0
C C45 4 0.0367 0.0422 0.2174 1.0
C C46 4 0.0371 0.1157 0.8032 1.0
C C47 4 0.0439 0.0684 0.6315 1.0
C C48 4 0.0512 0.0836 0.1971 1.0
C C49 4 0.0610 0.5213 0.3382 1.0
C C50 4 0.0727 0.5814 0.9076 1.0
C C51 4 0.0797 0.6285 0.7375 1.0
C C52 4 0.0960 0.0859 0.7366 1.0
C C53 4 0.1248 0.1330 0.3602 1.0
C C54 4 0.1285 0.5851 0.4358 1.0
C C55 4 0.1358 0.0275 0.3063 1.0
C C56 4 0.1358 0.6119 0.8432 1.0
C C57 4 0.1437 0.5433 0.4145 1.0
C C58 4 0.1626 0.0989 0.2709 1.0
C C59 4 0.1767 0.1777 0.5402 1.0
C C60 4 0.1768 0.6982 0.2071 1.0
C C61 4 0.2257 0.1451 0.4537 1.0
C C62 4 0.2258 0.2312 0.6939 1.0
C C63 4 0.2377 0.7032 0.8661 1.0
C C64 4 0.2498 0.5230 0.4703 1.0
C C65 4 0.2598 0.7356 0.7732 1.0
C C66 4 0.2644 0.6250 0.8892 1.0
C C67 4 0.2682 0.1108 0.1857 1.0
C C68 4 0.2731 0.1494 0.1306 1.0
C C69 4 0.3112 0.6648 0.8323 1.0
C C70 4 0.3163 0.7007 0.3871 1.0
C C71 4 0.3389 0.0101 0.6064 1.0
C C72 4 0.3391 0.1666 0.7054 1.0
C C73 4 0.3587 0.0822 0.1543 1.0
C C74 4 0.3626 0.5920 0.8737 1.0
C C75 4 0.3671 0.1592 0.0493 1.0
C C76 4 0.3740 0.6148 0.0797 1.0
C C77 4 0.3911 0.5695 0.7694 1.0
C C78 4 0.4291 0.5876 0.9841 1.0
C C79 4 0.4416 0.0385 0.6132 1.0
C C80 4 0.4511 0.0918 0.0712 1.0
C C81 4 0.4525 0.1301 0.0221 1.0
C C82 4 0.4709 0.0612 0.5082 1.0
C C83 4 0.4903 0.5424 0.7761 1.0
Br Br84 4 0.0035 0.7151 0.5174 1.0
Br Br85 4 0.4730 0.2285 0.4235 1.0
N N86 4 0.2189 0.7227 0.3152 1.0
N N87 4 0.2568 0.5123 0.0994 1.0
N N88 4 0.2762 0.1964 0.6213 1.0
N N89 4 0.3347 0.5075 0.5149 1.0
O O90 4 0.1991 0.0637 0.3446 1.0
O O91 4 0.2599 0.6293 0.0230 1.0
F F92 4 0.2111 0.0735 0.7753 1.0
F F93 4 0.4545 0.6396 0.5599 1.0
]
|
[0.192,0.677,0.335,0.478,0.728,0.215,0.369,0.673,0.298,0.68,0.544,0.375,0.564,0.109,0.899,0.551,0.601,0.78,0.418,0.579,1.0,0.682,0.655,0.654,0.418,0.373,0.352,0.316,0.307,0.307,0.297,0.293,0.293,0.292,0.291,0.286,0.284,0.277,0.277,0.272]
|
COD
|
2233848
|
C17H14O2
|
data_[H56C68O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1177]
_cell_length_b [3.9322]
_cell_length_c [20.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17O2]
_chemical_formula_sum '[H56 C68 O8]'
_cell_volume [1226.9655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1894 0.4486 1.0
H H1 4 0.0384 0.7449 0.2751 1.0
H H2 4 0.0526 0.5155 0.1540 1.0
H H3 4 0.1371 0.5266 0.5800 1.0
H H4 4 0.1565 0.1042 0.4817 1.0
H H5 4 0.1937 0.0621 0.1466 1.0
H H6 4 0.2052 0.7005 0.1128 1.0
H H7 4 0.2978 0.6405 0.4448 1.0
H H8 4 0.3203 0.0054 0.4146 1.0
H H9 4 0.3269 0.7067 0.6804 1.0
H H10 4 0.3758 0.1071 0.7838 1.0
H H11 4 0.3995 0.2189 0.5198 1.0
H H12 4 0.4526 0.7476 0.9412 1.0
H H13 4 0.4756 0.7327 0.7189 1.0
C C14 4 0.0083 0.5224 0.8588 1.0
C C15 4 0.0438 0.0821 0.4200 1.0
C C16 4 0.0620 0.6815 0.8167 1.0
C C17 4 0.1330 0.0321 0.4400 1.0
C C18 4 0.1511 0.7308 0.8366 1.0
C C19 4 0.1869 0.6261 0.8976 1.0
C C20 4 0.1944 0.5567 0.6050 1.0
C C21 4 0.2212 0.6064 0.3009 1.0
C C22 4 0.2850 0.7052 0.9074 1.0
C C23 4 0.3047 0.6238 0.3447 1.0
C C24 4 0.3489 0.0448 0.0966 1.0
C C25 4 0.3713 0.6115 0.6559 1.0
C C26 4 0.3814 0.5031 0.3247 1.0
C C27 4 0.4151 0.1782 0.0607 1.0
C C28 4 0.4602 0.6250 0.6785 1.0
C C29 4 0.4717 0.5132 0.3555 1.0
C C30 4 0.4969 0.6619 0.4160 1.0
O O31 4 0.2124 0.0130 0.7462 1.0
O O32 4 0.2637 0.0812 0.0692 1.0
]
|
[0.3,0.191,0.327,0.596,0.265,0.265,0.591,0.518,0.12,0.317,0.647,0.522,0.572,0.386,0.522,0.162,0.26,0.555,0.928,0.13,1.0,0.54,0.51,0.261,0.257,0.248,0.196,0.187,0.18,0.166,0.165,0.159,0.144,0.143,0.119,0.118,0.117,0.1,0.098,0.081]
|
COD
|
2022449
|
C15H30N3S6Sb
|
data_[Sb4H120C60S24N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0692]
_cell_length_b [14.3797]
_cell_length_c [17.3124]
_cell_angle_alpha [89.9800]
_cell_angle_beta [80.5780]
_cell_angle_gamma [75.1450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbH30C15(S2N)3]
_chemical_formula_sum '[Sb4 H120 C60 S24 N12]'
_cell_volume [2387.9541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.0323 0.8221 0.4315 1.0
Sb Sb1 2 0.3195 0.6250 0.8804 1.0
H H2 2 0.0079 0.9005 0.1106 1.0
H H3 2 0.0167 0.4757 0.2300 1.0
H H4 2 0.0221 0.9537 0.6960 1.0
H H5 2 0.0381 0.6927 0.1636 1.0
H H6 2 0.0385 0.3979 0.0101 1.0
H H7 2 0.0420 0.3522 0.0942 1.0
H H8 2 0.0429 0.4698 0.6377 1.0
H H9 2 0.0880 0.0407 0.1019 1.0
H H10 2 0.0884 0.0603 0.8070 1.0
H H11 2 0.0971 0.3718 0.2546 1.0
H H12 2 0.1015 0.5613 0.6499 1.0
H H13 2 0.1017 0.6071 0.0983 1.0
H H14 2 0.1049 0.8424 0.6859 1.0
H H15 2 0.1080 0.1345 0.3594 1.0
H H16 2 0.1082 0.2011 0.2854 1.0
H H17 2 0.1214 0.7125 0.0809 1.0
H H18 2 0.1218 0.9875 0.1803 1.0
H H19 2 0.1221 0.4334 0.0702 1.0
H H20 2 0.1222 0.0072 0.8854 1.0
H H21 2 0.1556 0.4632 0.2669 1.0
H H22 2 0.1752 0.3471 0.7415 1.0
H H23 2 0.1865 0.5011 0.3956 1.0
H H24 2 0.1911 0.0897 0.2753 1.0
H H25 2 0.1920 0.1863 0.1270 1.0
H H26 2 0.1943 0.4435 0.4743 1.0
H H27 2 0.1992 0.2448 0.9966 1.0
H H28 2 0.2414 0.1836 0.7732 1.0
H H29 2 0.2461 0.5906 0.1942 1.0
H H30 2 0.2689 0.8682 0.0896 1.0
H H31 2 0.2751 0.2845 0.6680 1.0
H H32 2 0.2793 0.3262 0.9725 1.0
H H33 2 0.2876 0.9655 0.7156 1.0
H H34 2 0.3024 0.2463 0.8278 1.0
H H35 2 0.3120 0.1930 0.1754 1.0
H H36 2 0.3219 0.8306 0.5149 1.0
H H37 2 0.3231 0.7693 0.0381 1.0
H H38 2 0.3242 0.3616 0.3221 1.0
H H39 2 0.3294 0.6104 0.1116 1.0
H H40 2 0.3320 0.3038 0.4010 1.0
H H41 2 0.3599 0.0816 0.0319 1.0
H H42 2 0.3614 0.0374 0.1167 1.0
H H43 2 0.3635 0.8540 0.6969 1.0
H H44 2 0.3662 0.3855 0.5655 1.0
H H45 2 0.4023 0.1837 0.7543 1.0
H H46 2 0.4047 0.3905 0.3869 1.0
H H47 2 0.4130 0.4759 0.5947 1.0
H H48 2 0.4159 0.1280 0.4836 1.0
H H49 2 0.4211 0.8044 0.1779 1.0
H H50 2 0.4248 0.7863 0.5746 1.0
H H51 2 0.4263 0.1069 0.3497 1.0
H H52 2 0.4266 0.8357 0.0447 1.0
H H53 2 0.4373 0.6264 0.3306 1.0
H H54 2 0.4451 0.1967 0.5479 1.0
H H55 2 0.4753 0.7056 0.1264 1.0
H H56 2 0.4768 0.6075 0.4608 1.0
H H57 2 0.4799 0.0884 0.0803 1.0
H H58 2 0.4812 0.9164 0.4567 1.0
H H59 2 0.4841 0.7169 0.3598 1.0
H H60 2 0.4842 0.0676 0.2609 1.0
H H61 2 0.4977 0.0048 0.6691 1.0
C C62 2 0.0154 0.5399 0.6507 1.0
C C63 2 0.0156 0.3465 0.4552 1.0
C C64 2 0.0215 0.8889 0.7150 1.0
C C65 2 0.0454 0.0233 0.1538 1.0
C C66 2 0.0476 0.0417 0.8581 1.0
C C67 2 0.0711 0.4410 0.2681 1.0
C C68 2 0.0956 0.3779 0.0509 1.0
C C69 2 0.1024 0.8116 0.8333 1.0
C C70 2 0.1079 0.1363 0.3028 1.0
C C71 2 0.1161 0.6653 0.1213 1.0
C C72 2 0.1911 0.4371 0.4177 1.0
C C73 2 0.2181 0.7611 0.2610 1.0
C C74 2 0.2262 0.3005 0.0169 1.0
C C75 2 0.2348 0.0040 0.5778 1.0
C C76 2 0.2515 0.6395 0.1543 1.0
C C77 2 0.2716 0.3086 0.7220 1.0
C C78 2 0.2915 0.1859 0.1220 1.0
C C79 2 0.3077 0.2228 0.7740 1.0
C C80 2 0.3248 0.3671 0.3785 1.0
C C81 2 0.3475 0.4392 0.7745 1.0
C C82 2 0.3490 0.8130 0.0728 1.0
C C83 2 0.3616 0.9197 0.6793 1.0
C C84 2 0.3811 0.0898 0.0844 1.0
C C85 2 0.3918 0.8437 0.5445 1.0
C C86 2 0.3929 0.7602 0.1438 1.0
C C87 2 0.4104 0.3137 0.0897 1.0
C C88 2 0.4429 0.4065 0.5819 1.0
C C89 2 0.4838 0.3531 0.6537 1.0
C C90 2 0.4863 0.1397 0.5126 1.0
C C91 2 0.4991 0.9392 0.6849 1.0
S S92 2 0.1067 0.6997 0.3160 1.0
S S93 2 0.1074 0.8119 0.9307 1.0
S S94 2 0.1231 0.2872 0.5197 1.0
S S95 2 0.1407 0.6790 0.5450 1.0
S S96 2 0.1612 0.1023 0.6446 1.0
S S97 2 0.1861 0.0101 0.4883 1.0
S S98 2 0.1936 0.7097 0.7733 1.0
S S99 2 0.2118 0.4612 0.8509 1.0
S S100 2 0.2404 0.8623 0.3020 1.0
S S101 2 0.4343 0.4122 0.0398 1.0
S S102 2 0.4632 0.5132 0.7672 1.0
S S103 2 0.4859 0.7300 0.8397 1.0
N N104 2 0.0308 0.8879 0.7994 1.0
N N105 2 0.0619 0.4094 0.4091 1.0
N N106 2 0.2816 0.7230 0.1904 1.0
N N107 2 0.3156 0.2680 0.0766 1.0
N N108 2 0.3247 0.9278 0.5999 1.0
N N109 2 0.3676 0.3709 0.7205 1.0
]
|
[0.322,0.239,0.335,0.382,0.339,0.341,0.269,0.337,0.255,0.377,0.377,0.126,0.423,0.232,0.133,0.545,0.454,0.463,0.419,0.358,1.0,0.843,0.84,0.837,0.834,0.831,0.797,0.773,0.755,0.75,0.74,0.738,0.717,0.702,0.7,0.699,0.691,0.687,0.608,0.598]
|
COD
|
2207148
|
C24H21F2NO3
|
data_[H21C24N1O3F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1397]
_cell_length_b [7.6596]
_cell_length_c [11.1439]
_cell_angle_alpha [72.4840]
_cell_angle_beta [89.9790]
_cell_angle_gamma [85.5530]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H21C24NO3F2]
_chemical_formula_sum '[H21 C24 N1 O3 F2]'
_cell_volume [498.1217]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0417 0.5531 0.1146 1.0
H H1 1 0.1194 0.2129 0.7971 1.0
H H2 1 0.1537 0.4460 0.3253 1.0
H H3 1 0.1895 0.3490 0.9514 1.0
H H4 1 0.1898 0.9328 0.4638 1.0
H H5 1 0.2585 0.0180 0.6886 1.0
H H6 1 0.4298 0.7713 0.1152 1.0
H H7 1 0.4307 0.5233 0.6010 1.0
H H8 1 0.4862 0.5890 0.8079 1.0
H H9 1 0.4974 0.2855 0.2029 1.0
H H10 1 0.5324 0.4982 0.0043 1.0
H H11 1 0.6126 0.1821 0.4142 1.0
H H12 1 0.6350 0.4785 0.5273 1.0
H H13 1 0.6556 0.7102 0.2912 1.0
H H14 1 0.6718 0.1108 0.0065 1.0
H H15 1 0.7077 0.3663 0.7468 1.0
H H16 1 0.7417 0.7769 0.4900 1.0
H H17 1 0.7972 0.8455 0.6891 1.0
H H18 1 0.8131 0.9229 0.8950 1.0
H H19 1 0.8708 0.5132 0.6824 1.0
H H20 1 0.9647 0.9959 0.2874 1.0
C C21 1 0.0221 0.4144 0.2997 1.0
C C22 1 0.1038 0.9375 0.2891 1.0
C C23 1 0.1778 0.8880 0.1876 1.0
C C24 1 0.2384 0.8995 0.3940 1.0
C C25 1 0.2585 0.1536 0.8174 1.0
C C26 1 0.3430 0.0373 0.7519 1.0
C C27 1 0.3810 0.1816 0.9129 1.0
C C28 1 0.3825 0.8032 0.1856 1.0
C C29 1 0.4466 0.8118 0.3969 1.0
C C30 1 0.5159 0.7666 0.2911 1.0
C C31 1 0.5523 0.9486 0.7789 1.0
C C32 1 0.5809 0.5495 0.5815 1.0
C C33 1 0.5890 0.0932 0.9418 1.0
C C34 1 0.5906 0.7532 0.5138 1.0
C C35 1 0.6294 0.3182 0.2272 1.0
C C36 1 0.6375 0.6132 0.7850 1.0
C C37 1 0.6452 0.8205 0.7094 1.0
C C38 1 0.6728 0.9800 0.8753 1.0
C C39 1 0.6977 0.2555 0.3534 1.0
C C40 1 0.7187 0.4951 0.7021 1.0
C C41 1 0.7577 0.4291 0.1375 1.0
C C42 1 0.7800 0.5595 0.9044 1.0
C C43 1 0.8943 0.3056 0.3850 1.0
C C44 1 0.9554 0.4783 0.1739 1.0
N N45 1 0.6719 0.4969 0.0124 1.0
O O46 1 0.3061 0.2942 0.9820 1.0
O O47 1 0.5202 0.8589 0.5947 1.0
O O48 1 0.9779 0.5686 0.8997 1.0
F F49 1 0.0451 0.9243 0.0845 1.0
F F50 1 0.9622 0.2419 0.5085 1.0
]
|
[0.237,0.259,0.219,0.342,0.202,0.316,0.188,0.505,0.161,0.476,0.411,0.313,0.587,0.299,0.261,0.271,0.184,0.332,0.508,0.441,1.0,0.865,0.776,0.77,0.717,0.391,0.224,0.217,0.21,0.199,0.19,0.184,0.183,0.181,0.18,0.173,0.172,0.165,0.165,0.157]
|
COD
|
2104040
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2993]
_cell_length_b [6.5396]
_cell_length_c [6.6000]
_cell_angle_alpha [84.7000]
_cell_angle_beta [77.7000]
_cell_angle_gamma [77.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.1198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2421 0.1966 0.3008 1.0
Ti Ti1 2 0.2571 0.5979 0.9044 1.0
Si Si2 2 0.2409 0.1223 0.7951 1.0
Si Si3 2 0.2583 0.6998 0.3851 1.0
O O4 2 0.0128 0.1391 0.6579 1.0
O O5 2 0.1481 0.3055 0.9607 1.0
O O6 2 0.1947 0.6068 0.6168 1.0
O O7 2 0.3031 0.8875 0.8932 1.0
O O8 2 0.3545 0.5356 0.2000 1.0
O O9 2 0.4819 0.8453 0.3591 1.0
]
|
[0.739,0.734,0.625,0.623,0.629,0.826,0.825,0.852,0.857,0.831,0.926,0.735,0.784,0.74,0.699,0.398,0.682,0.401,0.683,0.338,1.0,0.971,0.702,0.667,0.647,0.635,0.635,0.614,0.594,0.581,0.567,0.55,0.549,0.536,0.535,0.534,0.524,0.52,0.493,0.477]
|
COD
|
2203954
|
C15H20O3S
|
data_[H80C60S4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1490]
_cell_length_b [10.3620]
_cell_length_c [15.7995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15SO3]
_chemical_formula_sum '[H80 C60 S4 O12]'
_cell_volume [1530.2131]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0721 0.5220 0.4185 1.0
H H1 4 0.1053 0.5912 0.9107 1.0
H H2 4 0.1341 0.0330 0.6283 1.0
H H3 4 0.1502 0.2243 0.9488 1.0
H H4 4 0.1532 0.0042 0.8201 1.0
H H5 4 0.1821 0.1258 0.1247 1.0
H H6 4 0.1850 0.6187 0.8099 1.0
H H7 4 0.2025 0.0811 0.5304 1.0
H H8 4 0.2103 0.6744 0.2666 1.0
H H9 4 0.2934 0.1636 0.0490 1.0
H H10 4 0.2960 0.1844 0.3256 1.0
H H11 4 0.3601 0.1806 0.8764 1.0
H H12 4 0.3790 0.5923 0.7462 1.0
H H13 4 0.3987 0.6774 0.6211 1.0
H H14 4 0.4103 0.1838 0.2530 1.0
H H15 4 0.4159 0.5013 0.1288 1.0
H H16 4 0.4273 0.1075 0.5673 1.0
H H17 4 0.4455 0.7291 0.7860 1.0
H H18 4 0.4598 0.2002 0.4180 1.0
H H19 4 0.4967 0.0617 0.8206 1.0
C C20 4 0.0831 0.7163 0.4238 1.0
C C21 4 0.0951 0.5948 0.3958 1.0
C C22 4 0.1156 0.6753 0.8915 1.0
C C23 4 0.1433 0.5796 0.3379 1.0
C C24 4 0.1556 0.2058 0.0852 1.0
C C25 4 0.1613 0.6922 0.8317 1.0
C C26 4 0.1764 0.6852 0.3065 1.0
C C27 4 0.2196 0.2230 0.0271 1.0
C C28 4 0.2556 0.1801 0.6634 1.0
C C29 4 0.2728 0.1423 0.5790 1.0
C C30 4 0.3738 0.2387 0.3551 1.0
C C31 4 0.3917 0.2356 0.7704 1.0
C C32 4 0.4151 0.0862 0.6185 1.0
C C33 4 0.4617 0.6451 0.7761 1.0
C C34 4 0.4804 0.6461 0.6894 1.0
S S35 4 0.0307 0.7335 0.5047 1.0
O O36 4 0.0602 0.6360 0.0453 1.0
O O37 4 0.0959 0.6299 0.5839 1.0
O O38 4 0.2018 0.0856 0.6921 1.0
]
|
[0.164,0.125,0.272,0.38,0.298,0.397,0.422,0.262,0.497,0.195,0.507,0.326,0.562,0.348,0.548,0.401,0.207,0.25,0.217,0.19,1.0,0.842,0.628,0.451,0.41,0.4,0.362,0.296,0.28,0.261,0.257,0.257,0.249,0.246,0.23,0.223,0.216,0.216,0.177,0.173]
|
COD
|
2206459
|
C16H12N2O5Zn
|
data_[Zn2H24C32N4O10]
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]
_cell_length_a [9.9906]
_cell_length_b [7.2954]
_cell_length_c [10.2946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZnH12C16N2O5]
_chemical_formula_sum '[Zn2 H24 C32 N4 O10]'
_cell_volume [749.9168]
_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 0.2979 0.0125 0.2623 1.0
H H1 2 0.0074 0.0744 0.7174 1.0
H H2 2 0.0268 0.5550 0.7354 1.0
H H3 2 0.0937 0.3714 0.5493 1.0
H H4 2 0.1480 0.6573 0.5489 1.0
H H5 2 0.1646 0.5937 0.1018 1.0
H H6 2 0.2022 0.5867 0.8853 1.0
H H7 2 0.2198 0.0329 0.6590 1.0
H H8 2 0.3762 0.4379 0.1101 1.0
H H9 2 0.4374 0.4541 0.8971 1.0
H H10 2 0.4657 0.9766 0.7260 1.0
H H11 2 0.4760 0.8910 0.3800 1.0
H H12 2 0.4810 0.5590 0.6010 1.0
C C13 2 0.0089 0.5569 0.8234 1.0
C C14 2 0.0381 0.0619 0.9153 1.0
C C15 2 0.0741 0.0593 0.7817 1.0
C C16 2 0.0934 0.5797 0.0421 1.0
C C17 2 0.1153 0.5762 0.9140 1.0
C C18 2 0.1405 0.0424 0.0120 1.0
C C19 2 0.1589 0.4083 0.4924 1.0
C C20 2 0.1933 0.5820 0.4922 1.0
C C21 2 0.2006 0.0357 0.7468 1.0
C C22 2 0.2180 0.2664 0.4068 1.0
C C23 2 0.2765 0.0198 0.9743 1.0
C C24 2 0.2961 0.6743 0.4126 1.0
C C25 2 0.3069 0.0146 0.8419 1.0
C C26 2 0.4411 0.9824 0.8122 1.0
C C27 2 0.4651 0.4597 0.0908 1.0
C C28 2 0.4972 0.9691 0.0374 1.0
N N29 2 0.1172 0.0412 0.1405 1.0
N N30 2 0.3714 0.9987 0.0708 1.0
O O31 2 0.1898 0.1012 0.4287 1.0
O O32 2 0.2533 0.7476 0.3082 1.0
O O33 2 0.2898 0.3103 0.3154 1.0
O O34 2 0.4128 0.6849 0.4582 1.0
O O35 2 0.4942 0.9869 0.3381 1.0
]
|
[0.197,0.456,0.327,0.288,0.635,0.252,0.257,0.167,0.427,0.421,0.399,0.217,0.235,0.478,0.515,0.526,0.52,0.422,0.516,0.74,1.0,0.531,0.521,0.501,0.467,0.425,0.386,0.385,0.355,0.351,0.34,0.333,0.311,0.309,0.303,0.295,0.273,0.265,0.264,0.253]
|
COD
|
2013063
|
C9H26N9NaNiOS3
|
data_[Na4Ni4H96C36S12N36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [11.5880]
_cell_length_b [11.5880]
_cell_length_c [17.1770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [NaNiH24C9S3N9O]
_chemical_formula_sum '[Na4 Ni4 H96 C36 S12 N36 O4]'
_cell_volume [1997.5374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1264 1.0
Ni Ni1 4 0.3333 0.6667 0.1224 1.0
H H2 12 0.0354 0.3337 0.1813 1.0
H H3 12 0.0746 0.4140 0.0541 1.0
H H4 12 0.1016 0.5457 0.1861 1.0
H H5 12 0.1174 0.3052 0.0599 1.0
H H6 12 0.1305 0.4612 0.5627 1.0
H H7 12 0.1798 0.3626 0.6890 1.0
H H8 12 0.1933 0.5389 0.2415 1.0
H H9 12 0.2348 0.5122 0.5034 1.0
C C10 12 0.0970 0.3231 0.8715 1.0
C C11 12 0.1268 0.3932 0.1655 1.0
C C12 12 0.1378 0.3928 0.0777 1.0
S S13 12 0.1398 0.4793 0.8689 1.0
N N14 12 0.0666 0.2108 0.8746 1.0
N N15 12 0.1694 0.5293 0.1911 1.0
N N16 12 0.2179 0.4929 0.5543 1.0
O O17 2 0.0000 0.0000 0.0000 1.0
O O18 2 0.0000 0.0000 0.2500 1.0
]
|
[0.23,0.458,0.17,0.517,0.313,0.401,0.609,0.228,0.467,0.376,0.723,0.505,0.67,0.401,0.377,0.438,0.637,0.267,0.313,0.561,1.0,0.164,0.159,0.155,0.133,0.132,0.118,0.11,0.108,0.097,0.095,0.093,0.09,0.083,0.082,0.082,0.08,0.079,0.079,0.074]
|
COD
|
2215407
|
C40H52Ni2Si
|
data_[Si2Ni4H104C80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.1670]
_cell_length_b [9.6170]
_cell_length_c [18.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SiNi2(H13C10)4]
_chemical_formula_sum '[Si2 Ni4 H104 C80]'
_cell_volume [1764.8203]
_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
[
Si Si0 2 0.2210 0.6268 0.2935 1.0
Ni Ni1 2 0.2427 0.8329 0.1474 1.0
Ni Ni2 2 0.4767 0.7859 0.2186 1.0
H H3 2 0.0078 0.4399 0.0064 1.0
H H4 2 0.0162 0.2934 0.9655 1.0
H H5 2 0.0254 0.5616 0.9026 1.0
H H6 2 0.0339 0.5663 0.6466 1.0
H H7 2 0.0418 0.8504 0.2046 1.0
H H8 2 0.0484 0.6098 0.1551 1.0
H H9 2 0.0510 0.4105 0.3508 1.0
H H10 2 0.0537 0.6209 0.5648 1.0
H H11 2 0.0621 0.8664 0.5188 1.0
H H12 2 0.0858 0.0253 0.5426 1.0
H H13 2 0.0939 0.4650 0.5878 1.0
H H14 2 0.1151 0.4298 0.8872 1.0
H H15 2 0.1388 0.7940 0.6911 1.0
H H16 2 0.1423 0.9899 0.8873 1.0
H H17 2 0.1511 0.1494 0.0557 1.0
H H18 2 0.1621 0.2150 0.1741 1.0
H H19 2 0.1678 0.2094 0.7324 1.0
H H20 2 0.1797 0.1904 0.4498 1.0
H H21 2 0.1959 0.3722 0.7241 1.0
H H22 2 0.2018 0.1336 0.3687 1.0
H H23 2 0.2032 0.7850 0.0232 1.0
H H24 2 0.2061 0.5731 0.0389 1.0
H H25 2 0.2089 0.9275 0.5292 1.0
H H26 2 0.2110 0.9816 0.2481 1.0
H H27 2 0.2218 0.4526 0.0999 1.0
H H28 2 0.2363 0.8319 0.8086 1.0
H H29 2 0.2504 0.6027 0.4545 1.0
H H30 2 0.2687 0.2857 0.6180 1.0
H H31 2 0.2859 0.4344 0.0227 1.0
H H32 2 0.2875 0.5767 0.8181 1.0
H H33 2 0.2935 0.0791 0.4387 1.0
H H34 2 0.3058 0.1800 0.0688 1.0
H H35 2 0.3068 0.5393 0.6970 1.0
H H36 2 0.3086 0.1568 0.1914 1.0
H H37 2 0.3274 0.1481 0.6579 1.0
H H38 2 0.3377 0.1903 0.8265 1.0
H H39 2 0.3537 0.9437 0.0615 1.0
H H40 2 0.3805 0.4765 0.5427 1.0
H H41 2 0.4133 0.7173 0.0128 1.0
H H42 2 0.4211 0.9658 0.2987 1.0
H H43 2 0.4275 0.6435 0.7155 1.0
H H44 2 0.4302 0.4002 0.1652 1.0
H H45 2 0.4308 0.3752 0.8833 1.0
H H46 2 0.4308 0.4137 0.2935 1.0
H H47 2 0.4417 0.7877 0.6178 1.0
H H48 2 0.4419 0.9944 0.8425 1.0
H H49 2 0.4431 0.5929 0.8370 1.0
H H50 2 0.4479 0.1665 0.9485 1.0
H H51 2 0.4683 0.8188 0.4932 1.0
H H52 2 0.4717 0.5691 0.9921 1.0
H H53 2 0.4766 0.7608 0.3466 1.0
H H54 2 0.4917 0.8903 0.9078 1.0
C C55 2 0.0106 0.5454 0.1870 1.0
C C56 2 0.0122 0.4286 0.3022 1.0
C C57 2 0.0238 0.4600 0.8938 1.0
C C58 2 0.0242 0.8871 0.0385 1.0
C C59 2 0.0308 0.5402 0.5942 1.0
C C60 2 0.0622 0.9299 0.1766 1.0
C C61 2 0.0709 0.5251 0.2582 1.0
C C62 2 0.1006 0.8587 0.7228 1.0
C C63 2 0.1031 0.9744 0.8386 1.0
C C64 2 0.1072 0.9914 0.4316 1.0
C C65 2 0.1168 0.9489 0.5128 1.0
C C66 2 0.1411 0.8711 0.3858 1.0
C C67 2 0.1582 0.8807 0.7921 1.0
C C68 2 0.1669 0.0092 0.2022 1.0
C C69 2 0.1678 0.7751 0.3475 1.0
C C70 2 0.1711 0.8718 0.0392 1.0
C C71 2 0.2042 0.1091 0.4213 1.0
C C72 2 0.2208 0.1350 0.1664 1.0
C C73 2 0.2341 0.1186 0.0832 1.0
C C74 2 0.2384 0.2799 0.7306 1.0
C C75 2 0.2636 0.9702 0.0607 1.0
C C76 2 0.2651 0.5011 0.0610 1.0
C C77 2 0.3092 0.6903 0.2169 1.0
C C78 2 0.3126 0.5377 0.4386 1.0
C C79 2 0.3182 0.2499 0.6634 1.0
C C80 2 0.3235 0.2778 0.8029 1.0
C C81 2 0.3236 0.5201 0.3637 1.0
C C82 2 0.3630 0.6769 0.1516 1.0
C C83 2 0.3744 0.5369 0.8088 1.0
C C84 2 0.3814 0.3906 0.8372 1.0
C C85 2 0.3905 0.4625 0.4915 1.0
C C86 2 0.3926 0.5685 0.0944 1.0
C C87 2 0.3936 0.5495 0.7254 1.0
C C88 2 0.4180 0.4269 0.3444 1.0
C C89 2 0.4540 0.3150 0.6705 1.0
C C90 2 0.4639 0.6365 0.0321 1.0
C C91 2 0.4795 0.3707 0.4706 1.0
C C92 2 0.4802 0.4529 0.1306 1.0
C C93 2 0.4880 0.4419 0.6984 1.0
C C94 2 0.4948 0.3521 0.3972 1.0
]
|
[0.21,0.227,0.34,0.396,0.386,0.193,0.194,0.415,0.239,0.32,0.294,0.474,0.368,0.528,0.35,0.419,0.628,0.453,0.559,0.537,1.0,0.645,0.474,0.434,0.398,0.396,0.388,0.321,0.318,0.315,0.3,0.298,0.28,0.263,0.26,0.257,0.255,0.252,0.245,0.244]
|
COD
|
2014695
|
C41H72N2O3S12Sn
|
data_[Sn4H288C164S48N8O12]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.7732]
_cell_length_b [18.3479]
_cell_length_c [27.5862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SnH72C41S12N2O3]
_chemical_formula_sum '[Sn4 H288 C164 S48 N8 O12]'
_cell_volume [5452.8427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0983 0.4915 0.3593 1.0
H H1 4 0.0013 0.0059 0.4671 1.0
H H2 4 0.0029 0.9819 0.9249 1.0
H H3 4 0.0084 0.0069 0.6530 1.0
H H4 4 0.0130 0.7937 0.2945 1.0
H H5 4 0.0162 0.2564 0.7595 1.0
H H6 4 0.0171 0.1226 0.3808 1.0
H H7 4 0.0209 0.0870 0.7356 1.0
H H8 4 0.0219 0.6697 0.2799 1.0
H H9 4 0.0237 0.1755 0.8740 1.0
H H10 4 0.0248 0.9332 0.9723 1.0
H H11 4 0.0323 0.2589 0.6480 1.0
H H12 4 0.0378 0.0858 0.6310 1.0
H H13 4 0.0416 0.2525 0.5903 1.0
H H14 4 0.0470 0.8303 0.7590 1.0
H H15 4 0.0480 0.0763 0.5348 1.0
H H16 4 0.0503 0.7388 0.1404 1.0
H H17 4 0.0504 0.3956 0.9516 1.0
H H18 4 0.0511 0.4258 0.8974 1.0
H H19 4 0.0659 0.5999 0.1937 1.0
H H20 4 0.0662 0.1029 0.2802 1.0
H H21 4 0.0663 0.5419 0.9364 1.0
H H22 4 0.0683 0.2978 0.8655 1.0
H H23 4 0.0717 0.3283 0.6165 1.0
H H24 4 0.0748 0.8009 0.7055 1.0
H H25 4 0.0774 0.0045 0.3484 1.0
H H26 4 0.0777 0.2748 0.9213 1.0
H H27 4 0.0802 0.1551 0.7078 1.0
H H28 4 0.0865 0.6941 0.5890 1.0
H H29 4 0.0911 0.0545 0.9864 1.0
H H30 4 0.0916 0.2964 0.2744 1.0
H H31 4 0.0936 0.7948 0.1813 1.0
H H32 4 0.0973 0.7175 0.6447 1.0
H H33 4 0.1031 0.6173 0.0296 1.0
H H34 4 0.1095 0.4672 0.0041 1.0
H H35 4 0.1108 0.8484 0.3682 1.0
H H36 4 0.1185 0.9273 0.9275 1.0
H H37 4 0.1231 0.8544 0.6212 1.0
H H38 4 0.1270 0.8250 0.5665 1.0
H H39 4 0.1297 0.8089 0.2599 1.0
H H40 4 0.1430 0.1545 0.3584 1.0
H H41 4 0.1436 0.9204 0.4994 1.0
H H42 4 0.1436 0.2548 0.3210 1.0
H H43 4 0.1493 0.7262 0.3478 1.0
H H44 4 0.1515 0.7283 0.7922 1.0
H H45 4 0.1542 0.6765 0.2543 1.0
H H46 4 0.1554 0.5419 0.0961 1.0
H H47 4 0.1560 0.1158 0.7502 1.0
H H48 4 0.1596 0.0327 0.3930 1.0
H H49 4 0.1752 0.0118 0.7040 1.0
H H50 4 0.1788 0.6985 0.7387 1.0
H H51 4 0.1807 0.9300 0.8379 1.0
H H52 4 0.1839 0.2102 0.2230 1.0
H H53 4 0.1844 0.0489 0.9415 1.0
H H54 4 0.1979 0.0382 0.4822 1.0
H H55 4 0.2000 0.9675 0.6198 1.0
H H56 4 0.2060 0.9619 0.0263 1.0
H H57 4 0.2087 0.0439 0.5927 1.0
H H58 4 0.2088 0.0150 0.8309 1.0
H H59 4 0.2123 0.5809 0.9985 1.0
H H60 4 0.2210 0.1991 0.6254 1.0
H H61 4 0.2244 0.6607 0.1652 1.0
H H62 4 0.2246 0.8734 0.3348 1.0
H H63 4 0.2275 0.2720 0.6972 1.0
H H64 4 0.2287 0.4089 0.5804 1.0
H H65 4 0.2294 0.1637 0.2688 1.0
H H66 4 0.2337 0.0798 0.6761 1.0
H H67 4 0.2341 0.4930 0.5650 1.0
H H68 4 0.2362 0.2491 0.8148 1.0
H H69 4 0.2369 0.0430 0.2931 1.0
H H70 4 0.2394 0.7309 0.0944 1.0
H H71 4 0.2422 0.9182 0.5425 1.0
H H72 4 0.2497 0.8263 0.3827 1.0
C C73 4 0.0000 0.2627 0.0454 1.0
C C74 4 0.0009 0.5312 0.9607 1.0
C C75 4 0.0036 0.9093 0.5760 1.0
C C76 4 0.0144 0.1261 0.3054 1.0
C C77 4 0.0193 0.2819 0.8940 1.0
C C78 4 0.0214 0.1427 0.0967 1.0
C C79 4 0.0402 0.7113 0.6174 1.0
C C80 4 0.0558 0.3412 0.4217 1.0
C C81 4 0.0588 0.7866 0.7392 1.0
C C82 4 0.0630 0.5134 0.0077 1.0
C C83 4 0.0658 0.9604 0.9462 1.0
C C84 4 0.0713 0.8423 0.5927 1.0
C C85 4 0.0727 0.7007 0.2583 1.0
C C86 4 0.0746 0.6293 0.4339 1.0
C C87 4 0.0761 0.0404 0.6434 1.0
C C88 4 0.0777 0.2752 0.6192 1.0
C C89 4 0.0787 0.1165 0.3545 1.0
C C90 4 0.0905 0.7425 0.1726 1.0
C C91 4 0.0936 0.7740 0.2833 1.0
C C92 4 0.0982 0.1082 0.7233 1.0
C C93 4 0.1111 0.2477 0.2877 1.0
C C94 4 0.1382 0.0420 0.3586 1.0
C C95 4 0.1427 0.2353 0.4774 1.0
C C96 4 0.1453 0.0208 0.9681 1.0
C C97 4 0.1498 0.0067 0.6048 1.0
C C98 4 0.1502 0.5716 0.0242 1.0
C C99 4 0.1547 0.0581 0.6874 1.0
C C100 4 0.1605 0.4742 0.2443 1.0
C C101 4 0.1686 0.7433 0.7583 1.0
C C102 4 0.1687 0.5345 0.6771 1.0
C C103 4 0.1771 0.3356 0.4100 1.0
C C104 4 0.1807 0.7656 0.3266 1.0
C C105 4 0.1835 0.9502 0.5250 1.0
C C106 4 0.1925 0.8344 0.3556 1.0
C C107 4 0.2129 0.2138 0.2570 1.0
C C108 4 0.2152 0.2529 0.6237 1.0
C C109 4 0.2165 0.5511 0.0705 1.0
C C110 4 0.2246 0.7145 0.1679 1.0
C C111 4 0.2426 0.9657 0.8272 1.0
C C112 4 0.2448 0.9929 0.0012 1.0
C C113 4 0.2454 0.4827 0.7597 1.0
S S114 4 0.0012 0.2819 0.4674 1.0
S S115 4 0.0191 0.4546 0.2752 1.0
S S116 4 0.0509 0.9037 0.1007 1.0
S S117 4 0.0726 0.0867 0.1431 1.0
S S118 4 0.0935 0.2278 0.0917 1.0
S S119 4 0.1139 0.7005 0.4739 1.0
S S120 4 0.1171 0.4742 0.7211 1.0
S S121 4 0.1652 0.5515 0.4376 1.0
S S122 4 0.1802 0.4294 0.1887 1.0
S S123 4 0.2367 0.4368 0.8137 1.0
S S124 4 0.2374 0.7319 0.9396 1.0
S S125 4 0.2432 0.6100 0.8685 1.0
N N126 4 0.0096 0.7038 0.2091 1.0
N N127 4 0.0838 0.9736 0.5603 1.0
O O128 4 0.0120 0.3239 0.0283 1.0
O O129 4 0.1090 0.5510 0.6403 1.0
O O130 4 0.1546 0.1856 0.5061 1.0
]
|
[0.215,0.228,0.388,0.228,0.258,0.258,0.436,0.436,0.186,0.44,0.255,0.238,0.238,0.255,0.488,0.257,0.488,0.257,0.376,0.376,1.0,0.326,0.323,0.32,0.284,0.283,0.239,0.226,0.22,0.216,0.215,0.211,0.209,0.207,0.205,0.192,0.191,0.187,0.186,0.186]
|
COD
|
2214410
|
C25H40N2O5
|
data_[H160C100N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.9400]
_cell_length_b [14.9395]
_cell_length_c [17.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H40C25N2O5]
_chemical_formula_sum '[H160 C100 N8 O20]'
_cell_volume [2654.5615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0180 0.3766 0.8756 1.0
H H1 4 0.0200 0.2626 0.5679 1.0
H H2 4 0.0252 0.2951 0.1544 1.0
H H3 4 0.0268 0.7224 0.6655 1.0
H H4 4 0.0306 0.5239 0.9995 1.0
H H5 4 0.0317 0.6670 0.9038 1.0
H H6 4 0.0443 0.5023 0.4593 1.0
H H7 4 0.0474 0.8648 0.7930 1.0
H H8 4 0.0550 0.2293 0.6507 1.0
H H9 4 0.0554 0.3601 0.0340 1.0
H H10 4 0.0603 0.3921 0.3615 1.0
H H11 4 0.0639 0.8717 0.1929 1.0
H H12 4 0.0657 0.5982 0.0609 1.0
H H13 4 0.0685 0.8397 0.1075 1.0
H H14 4 0.0708 0.0231 0.1550 1.0
H H15 4 0.0759 0.9296 0.3236 1.0
H H16 4 0.0816 0.9027 0.8746 1.0
H H17 4 0.0846 0.9542 0.0057 1.0
H H18 4 0.0896 0.1666 0.7931 1.0
H H19 4 0.0941 0.0309 0.3509 1.0
H H20 4 0.0987 0.7209 0.4900 1.0
H H21 4 0.0990 0.7310 0.4009 1.0
H H22 4 0.0991 0.6211 0.2257 1.0
H H23 4 0.1284 0.5102 0.8503 1.0
H H24 4 0.1322 0.9501 0.4058 1.0
H H25 4 0.1326 0.6363 0.4384 1.0
H H26 4 0.1339 0.4868 0.1451 1.0
H H27 4 0.1659 0.2069 0.3991 1.0
H H28 4 0.1832 0.4885 0.2741 1.0
H H29 4 0.1833 0.5393 0.0247 1.0
H H30 4 0.1985 0.8923 0.8136 1.0
H H31 4 0.2057 0.9725 0.6118 1.0
H H32 4 0.2066 0.0897 0.0110 1.0
H H33 4 0.2078 0.3836 0.0539 1.0
H H34 4 0.2111 0.7554 0.2484 1.0
H H35 4 0.2129 0.0765 0.5909 1.0
H H36 4 0.2206 0.0458 0.6765 1.0
H H37 4 0.2225 0.8014 0.9632 1.0
H H38 4 0.2336 0.2951 0.4332 1.0
H H39 4 0.2396 0.6274 0.6918 1.0
C C40 4 0.0132 0.7289 0.8889 1.0
C C41 4 0.0378 0.8869 0.1416 1.0
C C42 4 0.0552 0.0014 0.0410 1.0
C C43 4 0.0554 0.1104 0.9332 1.0
C C44 4 0.0700 0.9701 0.3666 1.0
C C45 4 0.0715 0.2118 0.8322 1.0
C C46 4 0.0725 0.4698 0.1031 1.0
C C47 4 0.0782 0.6908 0.4427 1.0
C C48 4 0.0895 0.5389 0.0416 1.0
C C49 4 0.0957 0.3767 0.8447 1.0
C C50 4 0.1025 0.9760 0.1193 1.0
C C51 4 0.1060 0.0916 0.0123 1.0
C C52 4 0.1149 0.8662 0.8329 1.0
C C53 4 0.1162 0.3781 0.0752 1.0
C C54 4 0.1177 0.3030 0.1335 1.0
C C55 4 0.1417 0.7718 0.8601 1.0
C C56 4 0.1431 0.2967 0.8146 1.0
C C57 4 0.1610 0.4558 0.8296 1.0
C C58 4 0.1613 0.2162 0.0939 1.0
C C59 4 0.1781 0.6216 0.2556 1.0
C C60 4 0.2165 0.2670 0.2529 1.0
C C61 4 0.2270 0.5435 0.2848 1.0
C C62 4 0.2439 0.7015 0.2697 1.0
C C63 4 0.2458 0.0303 0.6251 1.0
C C64 4 0.2492 0.2326 0.4191 1.0
N N65 4 0.0647 0.1672 0.0594 1.0
N N66 4 0.2100 0.3242 0.1935 1.0
O O67 4 0.0330 0.5711 0.5986 1.0
O O68 4 0.1208 0.1804 0.9047 1.0
O O69 4 0.1347 0.2086 0.2643 1.0
O O70 4 0.1767 0.7130 0.7961 1.0
O O71 4 0.2195 0.8037 0.5916 1.0
]
|
[0.206,0.221,0.227,0.242,0.228,0.132,0.294,0.234,0.259,0.172,0.333,0.238,0.264,0.313,0.248,0.198,0.298,0.291,0.131,0.373,1.0,0.56,0.515,0.424,0.408,0.362,0.359,0.311,0.284,0.273,0.258,0.252,0.248,0.237,0.228,0.228,0.227,0.223,0.203,0.195]
|
COD
|
2220445
|
C23H25Cl2NO4
|
data_[H200C184N8Cl16O32]
loop_
_atom_type_symbol
_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 [23.6295]
_cell_length_b [10.3999]
_cell_length_c [19.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H25C23N(ClO2)2]
_chemical_formula_sum '[H200 C184 N8 Cl16 O32]'
_cell_volume [4508.5261]
_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 0.0128 0.3598 0.6495 1.0
H H1 8 0.0269 0.3279 0.5770 1.0
H H2 8 0.0360 0.0240 0.3512 1.0
H H3 8 0.0371 0.2176 0.4560 1.0
H H4 8 0.0377 0.3674 0.9253 1.0
H H5 8 0.0384 0.4282 0.2214 1.0
H H6 8 0.0544 0.1268 0.0534 1.0
H H7 8 0.0820 0.3413 0.8350 1.0
H H8 8 0.0849 0.0657 0.6324 1.0
H H9 8 0.0948 0.0885 0.2823 1.0
H H10 8 0.1096 0.3793 0.4703 1.0
H H11 8 0.1188 0.2663 0.4210 1.0
H H12 8 0.1266 0.2101 0.0119 1.0
H H13 8 0.1279 0.1806 0.6349 1.0
H H14 8 0.1284 0.3357 0.2311 1.0
H H15 8 0.1424 0.2753 0.7674 1.0
H H16 8 0.1457 0.4022 0.4154 1.0
H H17 8 0.1742 0.1332 0.9872 1.0
H H18 8 0.1908 0.2400 0.1675 1.0
H H19 8 0.1933 0.2536 0.0379 1.0
H H20 8 0.1977 0.1050 0.7315 1.0
H H21 8 0.2229 0.0335 0.8413 1.0
H H22 8 0.2313 0.3707 0.8659 1.0
H H23 8 0.2459 0.4840 0.9222 1.0
H H24 8 0.2487 0.4941 0.3428 1.0
C C25 8 0.0025 0.3221 0.8980 1.0
C C26 8 0.0037 0.2419 0.4183 1.0
C C27 8 0.0086 0.3317 0.3683 1.0
C C28 8 0.0413 0.3669 0.1875 1.0
C C29 8 0.0514 0.1872 0.0878 1.0
C C30 8 0.0528 0.1647 0.8497 1.0
C C31 8 0.0572 0.0370 0.8340 1.0
C C32 8 0.0846 0.2546 0.8247 1.0
C C33 8 0.0926 0.0018 0.2929 1.0
C C34 8 0.0952 0.3115 0.1930 1.0
C C35 8 0.1016 0.2204 0.1435 1.0
C C36 8 0.1127 0.3573 0.4232 1.0
C C37 8 0.1206 0.2145 0.7839 1.0
C C38 8 0.1251 0.0868 0.7673 1.0
C C39 8 0.1261 0.0879 0.6392 1.0
C C40 8 0.1436 0.0293 0.5774 1.0
C C41 8 0.1618 0.0517 0.7175 1.0
C C42 8 0.1640 0.1658 0.1562 1.0
C C43 8 0.1670 0.1809 0.0264 1.0
C C44 8 0.1783 0.0947 0.0932 1.0
C C45 8 0.2194 0.1362 0.2828 1.0
C C46 8 0.2443 0.0486 0.3491 1.0
C C47 8 0.2443 0.0548 0.1179 1.0
N N48 8 0.1808 0.0848 0.2228 1.0
Cl Cl49 8 0.1803 0.4775 0.6417 1.0
Cl Cl50 8 0.2373 0.1234 0.4274 1.0
O O51 8 0.0165 0.1922 0.8912 1.0
O O52 8 0.0601 0.3925 0.3691 1.0
O O53 8 0.1296 0.0796 0.5183 1.0
O O54 8 0.2359 0.2476 0.2874 1.0
]
|
[0.452,0.222,0.215,0.504,0.459,0.583,0.326,0.473,0.732,0.426,0.32,0.897,0.423,0.362,0.576,0.437,0.251,0.677,0.786,0.344,1.0,0.936,0.932,0.634,0.586,0.552,0.499,0.491,0.489,0.437,0.435,0.431,0.42,0.412,0.347,0.341,0.308,0.299,0.277,0.256]
|
COD
|
2204661
|
C11H10ClN3O
|
data_[H40C44N12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1244]
_cell_length_b [10.5710]
_cell_length_c [11.5080]
_cell_angle_alpha [95.8380]
_cell_angle_beta [107.6250]
_cell_angle_gamma [104.9060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C11N3ClO]
_chemical_formula_sum '[H40 C44 N12 Cl4 O4]'
_cell_volume [1112.5507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0088 0.6891 0.9444 1.0
H H1 2 0.0517 0.1290 0.1623 1.0
H H2 2 0.0590 0.8572 0.4280 1.0
H H3 2 0.0775 0.6285 0.1411 1.0
H H4 2 0.1077 0.4007 0.5704 1.0
H H5 2 0.1113 0.7323 0.4063 1.0
H H6 2 0.1190 0.8322 0.0034 1.0
H H7 2 0.1220 0.9600 0.6622 1.0
H H8 2 0.1314 0.3430 0.6927 1.0
H H9 2 0.1931 0.7700 0.1951 1.0
H H10 2 0.2163 0.0593 0.3105 1.0
H H11 2 0.2417 0.6806 0.8084 1.0
H H12 2 0.3093 0.1608 0.9557 1.0
H H13 2 0.3377 0.4515 0.9501 1.0
H H14 2 0.3500 0.6968 0.4480 1.0
H H15 2 0.3610 0.5057 0.6949 1.0
H H16 2 0.3975 0.3798 0.2639 1.0
H H17 2 0.4110 0.1872 0.5158 1.0
H H18 2 0.4363 0.7997 0.1459 1.0
H H19 2 0.4770 0.0980 0.1059 1.0
C C20 2 0.0542 0.7567 0.0200 1.0
C C21 2 0.0550 0.7693 0.4472 1.0
C C22 2 0.0611 0.1994 0.9472 1.0
C C23 2 0.1015 0.3190 0.6030 1.0
C C24 2 0.1369 0.1225 0.1507 1.0
C C25 2 0.1423 0.7009 0.1209 1.0
C C26 2 0.1424 0.8803 0.6735 1.0
C C27 2 0.1648 0.1540 0.0445 1.0
C C28 2 0.2049 0.2543 0.5701 1.0
C C29 2 0.2058 0.7288 0.7497 1.0
C C30 2 0.2354 0.0815 0.2398 1.0
C C31 2 0.2914 0.1424 0.0278 1.0
C C32 2 0.3303 0.5258 0.9954 1.0
C C33 2 0.3521 0.5280 0.3515 1.0
C C34 2 0.3596 0.3339 0.6007 1.0
C C35 2 0.3615 0.0743 0.2216 1.0
C C36 2 0.3861 0.7134 0.1008 1.0
C C37 2 0.3912 0.1039 0.1167 1.0
C C38 2 0.4081 0.6567 0.4183 1.0
C C39 2 0.4191 0.4641 0.6667 1.0
C C40 2 0.4367 0.4669 0.3089 1.0
C C41 2 0.4488 0.2750 0.5595 1.0
N N42 2 0.1200 0.7823 0.5817 1.0
N N43 2 0.1605 0.6810 0.6299 1.0
N N44 2 0.1974 0.8509 0.7830 1.0
N N45 2 0.2092 0.5285 0.0128 1.0
N N46 2 0.2478 0.6518 0.0827 1.0
N N47 2 0.4434 0.6373 0.0472 1.0
Cl Cl48 2 0.1702 0.4423 0.3237 1.0
Cl Cl49 2 0.4865 0.0253 0.3347 1.0
O O50 2 0.0723 0.2018 0.8451 1.0
O O51 2 0.1628 0.1372 0.5195 1.0
]
|
[0.274,0.215,0.251,0.307,0.266,0.328,0.346,0.295,0.324,0.205,0.323,0.245,0.577,0.276,0.178,0.263,0.562,0.449,0.337,0.293,1.0,0.792,0.679,0.659,0.48,0.417,0.39,0.34,0.338,0.317,0.314,0.288,0.286,0.276,0.249,0.236,0.23,0.216,0.206,0.203]
|
COD
|
2222290
|
C10H8DyNO9
|
data_[Dy8H64C80N8O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.9510]
_cell_length_b [9.3967]
_cell_length_c [13.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [DyH8C10NO9]
_chemical_formula_sum '[Dy8 H64 C80 N8 O72]'
_cell_volume [2240.8050]
_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
[
Dy Dy0 8 0.1328 0.0620 0.6853 1.0
H H1 8 0.0660 0.4111 0.1508 1.0
H H2 8 0.0664 0.0912 0.8375 1.0
H H3 8 0.1038 0.3119 0.9121 1.0
H H4 8 0.1287 0.0057 0.8959 1.0
H H5 8 0.1489 0.2707 0.4532 1.0
H H6 8 0.2231 0.3968 0.9667 1.0
H H7 8 0.2278 0.4685 0.4178 1.0
H H8 8 0.2452 0.4746 0.5344 1.0
C C9 8 0.0101 0.4321 0.8770 1.0
C C10 8 0.0146 0.4293 0.1267 1.0
C C11 8 0.0160 0.1680 0.4189 1.0
C C12 8 0.0376 0.3163 0.4057 1.0
C C13 8 0.0431 0.3075 0.6516 1.0
C C14 8 0.0866 0.4047 0.9083 1.0
C C15 8 0.1139 0.3447 0.4341 1.0
C C16 8 0.1362 0.4813 0.4335 1.0
C C17 8 0.2265 0.2156 0.1760 1.0
C C18 8 0.2352 0.2214 0.2938 1.0
N N19 8 0.2158 0.4903 0.9663 1.0
O O20 8 0.0164 0.1844 0.6459 1.0
O O21 8 0.0513 0.1301 0.1430 1.0
O O22 8 0.0692 0.0906 0.4915 1.0
O O23 8 0.1071 0.0616 0.8428 1.0
O O24 8 0.1119 0.6740 0.1782 1.0
O O25 8 0.1875 0.1158 0.1150 1.0
O O26 8 0.2085 0.8801 0.8235 1.0
O O27 8 0.2302 0.1716 0.6478 1.0
O O28 8 0.2399 0.8095 0.3494 1.0
]
|
[0.456,0.463,0.988,0.159,0.773,0.364,0.458,0.506,0.95,0.538,0.32,0.339,0.494,0.971,0.756,0.332,0.586,0.56,0.668,0.516,1.0,0.576,0.561,0.543,0.497,0.485,0.461,0.454,0.424,0.423,0.373,0.345,0.34,0.324,0.323,0.308,0.304,0.301,0.295,0.288]
|
COD
|
2216372
|
C12H12N2S2
|
data_[H24C24S4N4]
loop_
_atom_type_symbol
_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]
_cell_length_a [6.4822]
_cell_length_b [7.4181]
_cell_length_c [13.1433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H6C6SN]
_chemical_formula_sum '[H24 C24 S4 N4]'
_cell_volume [619.4803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0087 0.1062 0.2823 1.0
H H1 2 0.0983 0.3942 0.5550 1.0
H H2 2 0.1935 0.0891 0.8448 1.0
H H3 2 0.2623 0.3037 0.0956 1.0
H H4 2 0.2828 0.9144 0.5693 1.0
H H5 2 0.2951 0.1127 0.3927 1.0
H H6 2 0.3693 0.5765 0.8474 1.0
H H7 2 0.3880 0.3884 0.6596 1.0
H H8 2 0.4354 0.8200 0.3973 1.0
H H9 2 0.4439 0.9944 0.7476 1.0
H H10 2 0.4736 0.1833 0.3375 1.0
H H11 2 0.4823 0.9373 0.9844 1.0
C C12 2 0.0056 0.4765 0.4024 1.0
C C13 2 0.0653 0.0520 0.2301 1.0
C C14 2 0.0773 0.4971 0.8644 1.0
C C15 2 0.1512 0.4405 0.4996 1.0
C C16 2 0.1594 0.0547 0.7755 1.0
C C17 2 0.2071 0.9550 0.6180 1.0
C C18 2 0.2317 0.3615 0.0316 1.0
C C19 2 0.2899 0.5175 0.8889 1.0
C C20 2 0.3001 0.0010 0.7209 1.0
C C21 2 0.3748 0.4369 0.9864 1.0
C C22 2 0.3863 0.0800 0.3454 1.0
C C23 2 0.4766 0.4224 0.6113 1.0
S S24 2 0.0144 0.8824 0.0409 1.0
S S25 2 0.0897 0.5535 0.2958 1.0
N N26 2 0.2600 0.0301 0.2449 1.0
N N27 2 0.3457 0.4695 0.5119 1.0
]
|
[0.266,0.236,0.308,0.308,0.332,0.155,0.203,0.203,0.52,0.569,0.569,0.52,0.23,0.316,0.468,0.468,0.464,0.308,0.483,0.483,1.0,0.65,0.451,0.436,0.268,0.209,0.138,0.137,0.133,0.132,0.131,0.129,0.127,0.119,0.116,0.111,0.092,0.09,0.089,0.087]
|
COD
|
2226848
|
C19H13N5O11
|
data_[H52C76N20O44]
loop_
_atom_type_symbol
_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 [7.1550]
_cell_length_b [21.7356]
_cell_length_c [13.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C19N5O11]
_chemical_formula_sum '[H52 C76 N20 O44]'
_cell_volume [1989.3376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0044 0.0970 0.4918 1.0
H H1 4 0.0215 0.7188 0.3295 1.0
H H2 4 0.0470 0.2455 0.7763 1.0
H H3 4 0.0589 0.1517 0.9443 1.0
H H4 4 0.1903 0.7384 0.6063 1.0
H H5 4 0.2092 0.0198 0.7672 1.0
H H6 4 0.3090 0.6712 0.3710 1.0
H H7 4 0.3471 0.6738 0.7858 1.0
H H8 4 0.3520 0.5062 0.5608 1.0
H H9 4 0.3817 0.1379 0.3330 1.0
H H10 4 0.4151 0.5768 0.8565 1.0
H H11 4 0.4417 0.7121 0.0586 1.0
H H12 4 0.4498 0.1179 0.1738 1.0
C C13 4 0.0123 0.6665 0.9087 1.0
C C14 4 0.0192 0.0022 0.1766 1.0
C C15 4 0.0358 0.1133 0.9127 1.0
C C16 4 0.0605 0.6113 0.9600 1.0
C C17 4 0.0619 0.7477 0.2831 1.0
C C18 4 0.1144 0.6918 0.8405 1.0
C C19 4 0.1175 0.5782 0.5753 1.0
C C20 4 0.1287 0.0339 0.8078 1.0
C C21 4 0.1492 0.5186 0.6187 1.0
C C22 4 0.1555 0.0910 0.8531 1.0
C C23 4 0.2091 0.5781 0.9368 1.0
C C24 4 0.2245 0.7193 0.2448 1.0
C C25 4 0.2506 0.6027 0.5120 1.0
C C26 4 0.2639 0.7326 0.1506 1.0
C C27 4 0.2704 0.6575 0.8265 1.0
C C28 4 0.3155 0.6000 0.8708 1.0
C C29 4 0.4133 0.7026 0.1218 1.0
C C30 4 0.4788 0.6470 0.2810 1.0
C C31 4 0.4801 0.1590 0.3133 1.0
N N32 4 0.0333 0.0646 0.2189 1.0
N N33 4 0.1587 0.1978 0.5712 1.0
N N34 4 0.2538 0.5165 0.9823 1.0
N N35 4 0.3139 0.1295 0.8386 1.0
N N36 4 0.3351 0.6776 0.3077 1.0
O O37 4 0.0404 0.5746 0.2086 1.0
O O38 4 0.1074 0.1045 0.1789 1.0
O O39 4 0.1932 0.1893 0.4869 1.0
O O40 4 0.2172 0.5056 0.0652 1.0
O O41 4 0.2272 0.6573 0.4808 1.0
O O42 4 0.2566 0.2297 0.6399 1.0
O O43 4 0.2947 0.0155 0.1063 1.0
O O44 4 0.3210 0.0217 0.4318 1.0
O O45 4 0.3387 0.1793 0.8824 1.0
O O46 4 0.3754 0.5662 0.4936 1.0
O O47 4 0.4121 0.1100 0.7814 1.0
]
|
[0.385,0.272,0.315,0.3,0.205,0.392,0.417,0.377,0.244,0.224,0.285,0.411,0.37,0.598,0.471,0.563,0.156,0.538,0.256,0.332,1.0,0.925,0.654,0.584,0.373,0.296,0.291,0.281,0.279,0.259,0.249,0.22,0.216,0.212,0.207,0.185,0.172,0.168,0.167,0.162]
|
COD
|
2222233
|
C13H15N3O2
|
data_[H60C52N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7019]
_cell_length_b [7.6466]
_cell_length_c [25.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13N3O2]
_chemical_formula_sum '[H60 C52 N12 O8]'
_cell_volume [1295.4090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0134 0.6359 0.7724 1.0
H H1 4 0.0516 0.0593 0.1270 1.0
H H2 4 0.0658 0.6004 0.1421 1.0
H H3 4 0.0689 0.5863 0.9557 1.0
H H4 4 0.1337 0.0674 0.8075 1.0
H H5 4 0.1639 0.2022 0.9824 1.0
H H6 4 0.1697 0.1706 0.9212 1.0
H H7 4 0.1886 0.0737 0.6393 1.0
H H8 4 0.2332 0.6750 0.9275 1.0
H H9 4 0.2599 0.0309 0.9603 1.0
H H10 4 0.2743 0.5864 0.1712 1.0
H H11 4 0.3414 0.5668 0.7894 1.0
H H12 4 0.4130 0.2100 0.0598 1.0
H H13 4 0.4519 0.2132 0.3738 1.0
H H14 4 0.4708 0.5683 0.2754 1.0
C C15 4 0.0007 0.5427 0.6987 1.0
C C16 4 0.0876 0.5816 0.7465 1.0
C C17 4 0.1114 0.0334 0.1596 1.0
C C18 4 0.1975 0.5516 0.1404 1.0
C C19 4 0.2402 0.1537 0.9543 1.0
C C20 4 0.2833 0.5413 0.7565 1.0
C C21 4 0.2837 0.6557 0.0017 1.0
C C22 4 0.2973 0.6169 0.0915 1.0
C C23 4 0.3109 0.0714 0.1688 1.0
C C24 4 0.3968 0.0382 0.2175 1.0
C C25 4 0.4336 0.1473 0.1261 1.0
C C26 4 0.4382 0.2431 0.9526 1.0
C C27 4 0.4805 0.6981 0.0940 1.0
N N28 4 0.1836 0.6368 0.9563 1.0
N N29 4 0.1976 0.5926 0.0461 1.0
N N30 4 0.4633 0.7355 0.0013 1.0
O O31 4 0.3417 0.1591 0.0808 1.0
O O32 4 0.3940 0.6933 0.3663 1.0
]
|
[0.3,0.168,0.27,0.147,0.298,0.174,0.419,0.43,0.307,0.284,0.493,0.226,0.325,0.564,0.344,0.586,0.248,0.217,0.434,0.078,1.0,0.698,0.444,0.308,0.29,0.251,0.243,0.224,0.217,0.204,0.181,0.174,0.156,0.145,0.132,0.128,0.122,0.116,0.114,0.111]
|
COD
|
2226029
|
C19H12BrFO2S
|
data_[H48C76S4Br4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0155]
_cell_length_b [22.7143]
_cell_length_c [11.4364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C19SBrO2F]
_chemical_formula_sum '[H48 C76 S4 Br4 O8 F4]'
_cell_volume [1561.9446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0292 0.5517 0.4302 1.0
H H1 4 0.0393 0.5338 0.8332 1.0
H H2 4 0.1042 0.2164 0.1131 1.0
H H3 4 0.1074 0.1987 0.3168 1.0
H H4 4 0.1318 0.6928 0.7209 1.0
H H5 4 0.1931 0.7018 0.0647 1.0
H H6 4 0.2018 0.2221 0.5796 1.0
H H7 4 0.2296 0.0618 0.9256 1.0
H H8 4 0.2329 0.5254 0.0651 1.0
H H9 4 0.2409 0.2232 0.9993 1.0
H H10 4 0.3465 0.5420 0.7197 1.0
H H11 4 0.3909 0.6833 0.5755 1.0
C C12 4 0.0242 0.0562 0.3397 1.0
C C13 4 0.0413 0.1637 0.3400 1.0
C C14 4 0.0496 0.5801 0.4881 1.0
C C15 4 0.0688 0.1281 0.8406 1.0
C C16 4 0.1043 0.0858 0.9261 1.0
C C17 4 0.1093 0.0001 0.3071 1.0
C C18 4 0.1127 0.6648 0.6622 1.0
C C19 4 0.1281 0.1093 0.3014 1.0
C C20 4 0.1380 0.6658 0.0893 1.0
C C21 4 0.1620 0.5596 0.0887 1.0
C C22 4 0.2271 0.2362 0.0786 1.0
C C23 4 0.2368 0.6166 0.4873 1.0
C C24 4 0.2378 0.6133 0.0542 1.0
C C25 4 0.2666 0.6589 0.5753 1.0
C C26 4 0.2894 0.5054 0.7392 1.0
C C27 4 0.3135 0.1031 0.2273 1.0
C C28 4 0.3846 0.0469 0.2001 1.0
C C29 4 0.4049 0.6067 0.3995 1.0
C C30 4 0.4554 0.1417 0.1617 1.0
S S31 4 0.4779 0.2196 0.1604 1.0
Br Br32 4 0.4815 0.6174 0.9529 1.0
O O33 4 0.3018 0.7398 0.3762 0.088
O O34 4 0.4440 0.5482 0.3760 1.0
O O35 4 0.4525 0.2421 0.2804 0.912
F F36 4 0.2163 0.1322 0.7540 1.0
]
|
[0.206,0.228,0.324,0.347,0.477,0.44,0.725,0.502,0.33,0.391,0.359,0.321,0.375,0.454,0.51,0.278,0.753,0.532,0.164,0.401,1.0,0.734,0.675,0.525,0.509,0.459,0.381,0.347,0.343,0.341,0.32,0.303,0.288,0.278,0.276,0.26,0.254,0.25,0.222,0.221]
|
COD
|
2229569
|
C10H14CdO9
|
data_[Cd4H56C40O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6240]
_cell_length_b [7.1560]
_cell_length_c [24.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH14C10O9]
_chemical_formula_sum '[Cd4 H56 C40 O36]'
_cell_volume [1263.3537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3441 0.5860 0.6784 1.0
H H1 4 0.0253 0.5523 0.7634 1.0
H H2 4 0.0299 0.7080 0.0289 1.0
H H3 4 0.0460 0.1189 0.1902 1.0
H H4 4 0.0930 0.2244 0.1495 1.0
H H5 4 0.1158 0.5343 0.2230 1.0
H H6 4 0.1160 0.6472 0.4579 1.0
H H7 4 0.1734 0.0748 0.8946 1.0
H H8 4 0.2178 0.6102 0.0336 1.0
H H9 4 0.2992 0.1503 0.7979 1.0
H H10 4 0.3319 0.7172 0.8764 1.0
H H11 4 0.3519 0.1701 0.4288 1.0
H H12 4 0.3685 0.1751 0.3010 1.0
H H13 4 0.4785 0.1324 0.5276 1.0
H H14 4 0.4966 0.0924 0.6215 1.0
C C15 4 0.1301 0.5754 0.1071 1.0
C C16 4 0.1493 0.6836 0.0545 1.0
C C17 4 0.1887 0.5442 0.4720 1.0
C C18 4 0.2233 0.0891 0.9342 1.0
C C19 4 0.2634 0.5222 0.5307 1.0
C C20 4 0.3300 0.2416 0.9546 1.0
C C21 4 0.3713 0.1332 0.0515 1.0
C C22 4 0.4043 0.7211 0.7998 1.0
C C23 4 0.4056 0.2354 0.5137 1.0
C C24 4 0.4444 0.7102 0.8649 1.0
O O25 4 0.0561 0.0791 0.5965 1.0
O O26 4 0.0795 0.0083 0.7509 1.0
O O27 4 0.1045 0.1183 0.1651 1.0
O O28 4 0.1878 0.6464 0.1566 1.0
O O29 4 0.2408 0.6441 0.5726 1.0
O O30 4 0.3034 0.5931 0.7723 1.0
O O31 4 0.3777 0.2223 0.8184 1.0
O O32 4 0.4400 0.1387 0.1107 1.0
O O33 4 0.4715 0.6533 0.2767 1.0
]
|
[0.31,0.306,0.144,0.412,0.33,0.508,0.21,0.519,0.343,0.459,0.403,0.422,0.486,0.498,0.325,0.448,0.416,0.519,0.617,0.255,1.0,0.935,0.792,0.718,0.573,0.563,0.52,0.507,0.481,0.472,0.43,0.422,0.42,0.406,0.402,0.4,0.397,0.397,0.38,0.364]
|
COD
|
2235087
|
C22H25N
|
data_[H50C44N2]
loop_
_atom_type_symbol
_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 [9.2810]
_cell_length_b [9.9940]
_cell_length_c [11.8850]
_cell_angle_alpha [100.3500]
_cell_angle_beta [96.7300]
_cell_angle_gamma [117.4200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C22N]
_chemical_formula_sum '[H50 C44 N2]'
_cell_volume [937.0451]
_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 0.0064 0.5324 0.7905 1.0
H H1 2 0.0301 0.8258 0.9914 1.0
H H2 2 0.0527 0.7618 0.5211 1.0
H H3 2 0.0981 0.6498 0.2590 1.0
H H4 2 0.1181 0.7958 0.6565 1.0
H H5 2 0.1279 0.5672 0.1461 1.0
H H6 2 0.1297 0.6663 0.5681 1.0
H H7 2 0.1378 0.3081 0.2269 1.0
H H8 2 0.1403 0.0698 0.3881 1.0
H H9 2 0.1594 0.2834 0.8986 1.0
H H10 2 0.2037 0.5355 0.3722 1.0
H H11 2 0.2819 0.4109 0.1718 1.0
H H12 2 0.2854 0.0015 0.9020 1.0
H H13 2 0.2884 0.5898 0.9890 1.0
H H14 2 0.3071 0.9844 0.5857 1.0
H H15 2 0.3155 0.8565 0.4934 1.0
H H16 2 0.3309 0.3698 0.3981 1.0
H H17 2 0.3341 0.5539 0.8012 1.0
H H18 2 0.3378 0.6351 0.3089 1.0
H H19 2 0.3751 0.6652 0.6108 1.0
H H20 2 0.4207 0.9035 0.7367 1.0
H H21 2 0.4544 0.0062 0.3359 1.0
H H22 2 0.4755 0.4756 0.3451 1.0
H H23 2 0.4785 0.8072 0.1357 1.0
H H24 2 0.4798 0.2341 0.4441 1.0
C C25 2 0.0281 0.1178 0.7452 1.0
C C26 2 0.0513 0.8752 0.0704 1.0
C C27 2 0.0608 0.1901 0.8638 1.0
C C28 2 0.1008 0.5581 0.2209 1.0
C C29 2 0.1181 0.0220 0.3086 1.0
C C30 2 0.1363 0.7668 0.5802 1.0
C C31 2 0.1465 0.1884 0.6758 1.0
C C32 2 0.1966 0.0153 0.1223 1.0
C C33 2 0.2296 0.0884 0.2410 1.0
C C34 2 0.2307 0.5418 0.2962 1.0
C C35 2 0.2465 0.4010 0.2449 1.0
C C36 2 0.3016 0.8833 0.5724 1.0
C C37 2 0.3335 0.1124 0.0740 1.0
C C38 2 0.3608 0.0907 0.9612 1.0
C C39 2 0.3682 0.3808 0.3257 1.0
C C40 2 0.3840 0.6644 0.9726 1.0
C C41 2 0.3936 0.2420 0.2785 1.0
C C42 2 0.4105 0.6428 0.8603 1.0
C C43 2 0.4455 0.8972 0.6595 1.0
C C44 2 0.4472 0.2443 0.1626 1.0
C C45 2 0.4798 0.7621 0.6276 1.0
C C46 2 0.4977 0.7955 0.0604 1.0
N N47 2 0.2377 0.2430 0.6202 1.0
]
|
[0.254,0.314,0.231,0.199,0.261,0.209,0.245,0.201,0.149,0.431,0.32,0.447,0.228,0.249,0.574,0.294,0.165,0.234,0.124,0.115,1.0,0.491,0.474,0.31,0.304,0.292,0.251,0.201,0.189,0.184,0.172,0.161,0.149,0.143,0.127,0.119,0.118,0.115,0.112,0.111]
|
COD
|
2312109
|
C15H20N4O3S
|
data_[H160C120S8N32O24]
loop_
_atom_type_symbol
_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 [20.7594]
_cell_length_b [11.8833]
_cell_length_c [13.3407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15SN4O3]
_chemical_formula_sum '[H160 C120 S8 N32 O24]'
_cell_volume [3185.7034]
_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 0.0239 0.0647 0.7628 1.0
H H1 4 0.0281 0.1547 0.0430 1.0
H H2 4 0.0308 0.1405 0.5588 1.0
H H3 4 0.0338 0.1943 0.9309 1.0
H H4 4 0.0726 0.2361 0.2606 1.0
H H5 4 0.0760 0.6080 0.3150 1.0
H H6 4 0.0780 0.6546 0.8081 1.0
H H7 4 0.0782 0.0877 0.4933 1.0
H H8 4 0.0834 0.1006 0.9931 1.0
H H9 4 0.0866 0.7479 0.0026 1.0
H H10 4 0.0894 0.6879 0.1110 1.0
H H11 4 0.1027 0.0936 0.6168 1.0
H H12 4 0.1320 0.5811 0.5245 1.0
H H13 4 0.1378 0.6470 0.0419 1.0
H H14 4 0.1760 0.5509 0.8569 1.0
H H15 4 0.1813 0.1555 0.0800 1.0
H H16 4 0.1906 0.7140 0.2528 1.0
H H17 4 0.2285 0.1103 0.3593 1.0
H H18 4 0.2378 0.6818 0.7445 1.0
H H19 4 0.2452 0.7022 0.1875 1.0
H H20 4 0.2580 0.7073 0.4391 1.0
H H21 4 0.2633 0.6736 0.9967 1.0
H H22 4 0.2743 0.1069 0.1505 1.0
H H23 4 0.3111 0.7250 0.5479 1.0
H H24 4 0.3215 0.1598 0.4302 1.0
H H25 4 0.3300 0.5491 0.6351 1.0
H H26 4 0.3550 0.6553 0.3594 1.0
H H27 4 0.3748 0.5745 0.8698 1.0
H H28 4 0.3969 0.0866 0.8933 1.0
H H29 4 0.4074 0.6781 0.4680 1.0
H H30 4 0.4119 0.7483 0.3676 1.0
H H31 4 0.4201 0.1038 0.5090 1.0
H H32 4 0.4233 0.6100 0.1770 1.0
H H33 4 0.4260 0.0836 0.0163 1.0
H H34 4 0.4287 0.2341 0.2583 1.0
H H35 4 0.4298 0.6488 0.6761 1.0
H H36 4 0.4639 0.1969 0.5824 1.0
H H37 4 0.4698 0.1347 0.9441 1.0
H H38 4 0.4703 0.0600 0.7420 1.0
H H39 4 0.4784 0.1677 0.4730 1.0
C C40 4 0.0155 0.0932 0.2426 1.0
C C41 4 0.0162 0.5224 0.7564 1.0
C C42 4 0.0589 0.1696 0.9997 1.0
C C43 4 0.0738 0.1569 0.2707 1.0
C C44 4 0.0767 0.5753 0.7988 1.0
C C45 4 0.0770 0.1321 0.5547 1.0
C C46 4 0.1158 0.7124 0.0636 1.0
C C47 4 0.1338 0.1026 0.3135 1.0
C C48 4 0.1351 0.5139 0.8276 1.0
C C49 4 0.1662 0.6023 0.5833 1.0
C C50 4 0.1705 0.2332 0.0806 1.0
C C51 4 0.1875 0.0486 0.8553 1.0
C C52 4 0.2105 0.2316 0.8568 1.0
C C53 4 0.2137 0.7465 0.7075 1.0
C C54 4 0.2236 0.1962 0.6153 1.0
C C55 4 0.2780 0.1929 0.8950 1.0
C C56 4 0.2885 0.7389 0.9825 1.0
C C57 4 0.2915 0.2334 0.6533 1.0
C C58 4 0.3127 0.0495 0.6578 1.0
C C59 4 0.3318 0.2377 0.4291 1.0
C C60 4 0.3402 0.5953 0.9011 1.0
C C61 4 0.3697 0.1027 0.1925 1.0
C C62 4 0.3702 0.5120 0.6683 1.0
C C63 4 0.3815 0.7130 0.4039 1.0
C C64 4 0.4246 0.1265 0.9531 1.0
C C65 4 0.4287 0.1563 0.2418 1.0
C C66 4 0.4297 0.5711 0.6930 1.0
C C67 4 0.4436 0.1756 0.5104 1.0
C C68 4 0.4880 0.0947 0.2669 1.0
C C69 4 0.4891 0.5190 0.7419 1.0
S S70 4 0.2246 0.0488 0.6113 1.0
S S71 4 0.2757 0.0456 0.9014 1.0
N N72 4 0.1056 0.2427 0.5474 1.0
N N73 4 0.1624 0.1537 0.8359 1.0
N N74 4 0.1655 0.7077 0.6156 1.0
N N75 4 0.1961 0.1574 0.3428 1.0
N N76 4 0.3068 0.1558 0.1663 1.0
N N77 4 0.3377 0.7023 0.9286 1.0
N N78 4 0.3389 0.1544 0.6750 1.0
N N79 4 0.3965 0.2374 0.9611 1.0
O O80 4 0.0416 0.6506 0.3012 1.0
O O81 4 0.1557 0.5403 0.3441 1.0
O O82 4 0.2067 0.5295 0.6220 1.0
O O83 4 0.3016 0.5210 0.9126 1.0
O O84 4 0.3435 0.5401 0.1725 1.0
O O85 4 0.4561 0.6510 0.1826 1.0
]
|
[0.213,0.526,0.526,0.34,0.34,0.166,0.432,0.183,0.551,0.23,0.35,0.272,0.222,0.574,0.461,0.703,0.716,0.58,0.112,0.609,1.0,0.579,0.57,0.495,0.486,0.263,0.242,0.242,0.237,0.226,0.222,0.22,0.21,0.192,0.189,0.188,0.164,0.162,0.159,0.153]
|
COD
|
2018983
|
C60H46Cu4I4N10O10
|
data_[Cu4H46C60I4N10O10]
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
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2600]
_cell_length_b [12.5970]
_cell_length_c [15.6230]
_cell_angle_alpha [96.7090]
_cell_angle_beta [102.8430]
_cell_angle_gamma [108.4640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H23C30I2(NO)5]
_chemical_formula_sum '[Cu4 H46 C60 I4 N10 O10]'
_cell_volume [1650.4400]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3260 0.4614 0.1675 1.0
Cu Cu1 2 0.3801 0.4005 0.0053 1.0
H H2 2 0.0193 0.0803 0.7543 1.0
H H3 2 0.0417 0.3834 0.9529 1.0
H H4 2 0.0638 0.8554 0.8725 1.0
H H5 2 0.1291 0.6245 0.4473 1.0
H H6 2 0.1345 0.5572 0.7172 1.0
H H7 2 0.1404 0.2343 0.2565 1.0
H H8 2 0.1494 0.7176 0.3882 1.0
H H9 2 0.1935 0.5192 0.8065 1.0
H H10 2 0.2007 0.7381 0.1412 1.0
H H11 2 0.2273 0.6490 0.8057 1.0
H H12 2 0.2397 0.6317 0.3838 1.0
H H13 2 0.2562 0.2118 0.8443 1.0
H H14 2 0.2563 0.2232 0.5879 1.0
H H15 2 0.2586 0.7097 0.6004 1.0
H H16 2 0.3155 0.0043 0.9488 1.0
H H17 2 0.3358 0.0170 0.7287 1.0
H H18 2 0.3490 0.5321 0.5315 1.0
H H19 2 0.4162 0.0754 0.8926 1.0
H H20 2 0.4246 0.9556 0.9053 1.0
H H21 2 0.4446 0.3032 0.7234 1.0
H H22 2 0.4646 0.3958 0.3328 1.0
H H23 2 0.4693 0.8334 0.4187 1.0
H H24 2 0.4739 0.8311 0.7145 1.0
C C25 2 0.0016 0.5631 0.8022 1.0
C C26 2 0.0204 0.1420 0.7938 1.0
C C27 2 0.0225 0.1644 0.3410 1.0
C C28 2 0.0383 0.3224 0.9118 1.0
C C29 2 0.0441 0.1846 0.2598 1.0
C C30 2 0.0785 0.8694 0.8174 1.0
C C31 2 0.1085 0.7516 0.1438 1.0
C C32 2 0.1151 0.8435 0.2013 1.0
C C33 2 0.1188 0.9110 0.6532 1.0
C C34 2 0.1444 0.9331 0.5667 1.0
C C35 2 0.1524 0.5730 0.7811 1.0
C C36 2 0.1570 0.3236 0.4572 1.0
C C37 2 0.1625 0.2212 0.8491 1.0
C C38 2 0.2020 0.6752 0.4222 1.0
C C39 2 0.2214 0.9433 0.8139 1.0
C C40 2 0.2406 0.9653 0.7316 1.0
C C41 2 0.2701 0.0114 0.4782 1.0
C C42 2 0.2743 0.9201 0.2605 1.0
C C43 2 0.2811 0.3689 0.5453 1.0
C C44 2 0.3113 0.3016 0.6028 1.0
C C45 2 0.3417 0.7578 0.4977 1.0
C C46 2 0.3445 0.7591 0.5863 1.0
C C47 2 0.3567 0.9998 0.8978 1.0
C C48 2 0.3663 0.4835 0.5698 1.0
C C49 2 0.4007 0.0902 0.4548 1.0
C C50 2 0.4026 0.0930 0.3665 1.0
C C51 2 0.4250 0.3504 0.6843 1.0
C C52 2 0.4699 0.8336 0.4783 1.0
C C53 2 0.4725 0.8324 0.6549 1.0
C C54 2 0.4778 0.5261 0.6516 1.0
I I55 2 0.3648 0.2664 0.1238 1.0
I I56 2 0.3787 0.6072 0.0572 1.0
N N57 2 0.0559 0.8835 0.4861 1.0
N N58 2 0.1113 0.4465 0.1829 1.0
N N59 2 0.1401 0.9364 0.4280 1.0
N N60 2 0.1717 0.3087 0.9077 1.0
N N61 2 0.4931 0.5385 0.2911 1.0
O O62 2 0.0753 0.3737 0.4256 1.0
O O63 2 0.1465 0.2191 0.4195 1.0
O O64 2 0.2693 0.0209 0.2971 1.0
O O65 2 0.2817 0.0159 0.5673 1.0
O O66 2 0.3878 0.8942 0.2758 1.0
]
|
[0.284,0.235,0.117,0.252,0.149,0.23,0.241,0.199,0.34,0.282,0.3,0.431,0.385,0.423,0.464,0.327,0.117,0.493,0.421,0.593,1.0,0.971,0.859,0.789,0.765,0.716,0.707,0.671,0.661,0.623,0.588,0.566,0.564,0.558,0.553,0.547,0.533,0.532,0.532,0.522]
|
COD
|
2202856
|
C34H32N4O5S
|
data_[H128C136.0S4N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.9900]
_cell_length_b [11.3750]
_cell_length_c [22.8269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H32C34SN4O5]
_chemical_formula_sum '[H128 C136.0 S4 N16 O20]'
_cell_volume [3035.3077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0036 0.5286 0.0817 0.658
H H1 4 0.0074 0.6021 0.0984 0.342
H H2 4 0.0156 0.6780 0.3842 1.0
H H3 4 0.0666 0.0178 0.6074 0.342
H H4 4 0.0742 0.6292 0.1408 0.658
H H5 4 0.0746 0.2258 0.4623 1.0
H H6 4 0.0827 0.1509 0.3142 0.658
H H7 4 0.0890 0.1154 0.7050 0.342
H H8 4 0.0945 0.7344 0.7002 0.342
H H9 4 0.0988 0.5227 0.8394 0.658
H H10 4 0.0991 0.0272 0.7489 0.658
H H11 4 0.1030 0.2479 0.8738 0.342
H H12 4 0.1085 0.6019 0.8690 0.342
H H13 4 0.1153 0.6554 0.2741 0.658
H H14 4 0.1232 0.0396 0.1788 1.0
H H15 4 0.1262 0.6877 0.9795 1.0
H H16 4 0.1333 0.5093 0.1498 0.658
H H17 4 0.1357 0.6131 0.6233 1.0
H H18 4 0.1371 0.5828 0.1664 0.342
H H19 4 0.1828 0.1368 0.0571 1.0
H H20 4 0.2003 0.6614 0.8216 0.342
H H21 4 0.2060 0.6815 0.8509 0.658
H H22 4 0.2156 0.5460 0.6114 1.0
H H23 4 0.2502 0.0959 0.4781 1.0
H H24 4 0.2531 0.0432 0.5776 1.0
H H25 4 0.2580 0.6262 0.5044 1.0
H H26 4 0.2667 0.2409 0.8900 0.658
H H27 4 0.2681 0.2407 0.8904 0.342
H H28 4 0.2987 0.7337 0.1929 1.0
H H29 4 0.3427 0.6624 0.3321 1.0
H H30 4 0.3442 0.7086 0.9995 1.0
H H31 4 0.3739 0.6851 0.6838 1.0
H H32 4 0.3791 0.5691 0.5648 1.0
H H33 4 0.3936 0.7288 0.0828 1.0
H H34 4 0.3952 0.5198 0.2242 1.0
H H35 4 0.4091 0.5637 0.8919 1.0
H H36 4 0.4160 0.1071 0.4931 1.0
H H37 4 0.4188 0.7235 0.7641 1.0
H H38 4 0.4209 0.6270 0.4171 1.0
H H39 4 0.4620 0.6038 0.3697 1.0
H H40 4 0.4651 0.7341 0.5571 1.0
C C41 4 0.0030 0.1971 0.0850 1.0
C C42 4 0.0357 0.6924 0.0173 1.0
C C43 4 0.0463 0.2163 0.2834 0.658
C C44 4 0.0522 0.1392 0.7240 0.342
C C45 4 0.0562 0.0908 0.7443 0.658
C C46 4 0.0562 0.2450 0.4932 1.0
C C47 4 0.0577 0.7105 0.7192 0.342
C C48 4 0.0607 0.2186 0.8252 0.342
C C49 4 0.0624 0.5882 0.8086 0.658
C C50 4 0.0633 0.7219 0.9719 1.0
C C51 4 0.0661 0.6311 0.8203 0.342
C C52 4 0.0723 0.7190 0.2695 0.658
C C53 4 0.0772 0.5658 0.1143 1.0
C C54 4 0.0968 0.1435 0.0976 1.0
C C55 4 0.1106 0.1886 0.7903 0.658
C C56 4 0.1156 0.1830 0.7968 0.342
C C57 4 0.1211 0.6668 0.7919 0.342
C C58 4 0.1214 0.1728 0.0505 1.0
C C59 4 0.1267 0.6832 0.8155 0.658
C C60 4 0.1680 0.0590 0.1623 1.0
C C61 4 0.1981 0.5573 0.6454 1.0
C C62 4 0.2433 0.1913 0.8474 1.0
C C63 4 0.2754 0.1357 0.2944 1.0
C C64 4 0.2892 0.1069 0.2348 1.0
C C65 4 0.2970 0.0307 0.9374 1.0
C C66 4 0.3004 0.0719 0.8773 1.0
C C67 4 0.3195 0.1752 0.7778 1.0
C C68 4 0.3195 0.0782 0.5246 1.0
C C69 4 0.3203 0.0460 0.5834 1.0
C C70 4 0.3357 0.6211 0.5216 1.0
C C71 4 0.3416 0.0144 0.8472 1.0
C C72 4 0.3522 0.7022 0.7146 1.0
C C73 4 0.3750 0.0041 0.2571 1.0
C C74 4 0.3895 0.7401 0.5421 1.0
C C75 4 0.3969 0.6056 0.3685 1.0
C C76 4 0.4188 0.0845 0.5334 1.0
C C77 4 0.4245 0.0180 0.6510 1.0
C C78 4 0.4400 0.0303 0.2254 1.0
C C79 4 0.4739 0.5217 0.8389 1.0
C C80 4 0.4763 0.5577 0.8980 1.0
S S81 4 0.3378 0.2447 0.2210 1.0
N N82 4 0.2859 0.2452 0.8100 1.0
N N83 4 0.2988 0.5980 0.7188 1.0
N N84 4 0.3403 0.0645 0.7896 1.0
N N85 4 0.4469 0.5129 0.2189 1.0
O O86 4 0.1069 0.6091 0.0722 1.0
O O87 4 0.2506 0.0660 0.3220 1.0
O O88 4 0.2607 0.0915 0.9617 1.0
O O89 4 0.3360 0.5774 0.4622 1.0
O O90 4 0.3958 0.0586 0.1609 1.0
]
|
[0.31,0.266,0.168,0.282,0.316,0.11,0.195,0.292,0.278,0.251,0.221,0.263,0.526,0.384,0.194,0.465,0.468,0.226,0.249,0.123,1.0,0.84,0.661,0.619,0.434,0.365,0.36,0.359,0.324,0.282,0.277,0.273,0.268,0.266,0.259,0.246,0.238,0.235,0.218,0.218]
|
COD
|
2010883
|
C34H37B10O4PRu
|
data_[B20P2H74Ru2C68O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0920]
_cell_length_b [11.3680]
_cell_length_c [16.9220]
_cell_angle_alpha [89.6400]
_cell_angle_beta [76.7400]
_cell_angle_gamma [62.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B10PH37Ru(C17O2)2]
_chemical_formula_sum '[B20 P2 H74 Ru2 C68 O8]'
_cell_volume [1824.5554]
_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
[
B B0 2 0.0584 0.4682 0.8340 1.0
B B1 2 0.1412 0.3122 0.7726 1.0
B B2 2 0.1917 0.5094 0.8241 1.0
B B3 2 0.2101 0.3468 0.8539 1.0
B B4 2 0.2529 0.2858 0.6799 1.0
B B5 2 0.2871 0.4171 0.6447 1.0
B B6 2 0.3062 0.4845 0.7280 1.0
B B7 2 0.3255 0.2317 0.7662 1.0
B B8 2 0.3586 0.3606 0.7974 1.0
B B9 2 0.4057 0.3022 0.6922 1.0
P P10 2 0.0162 0.2345 0.2730 1.0
H H11 2 0.0081 0.2396 0.6446 1.0
H H12 2 0.0162 0.3325 0.5245 1.0
H H13 2 0.0287 0.2411 0.1018 1.0
H H14 2 0.0399 0.9463 0.8185 1.0
H H15 2 0.0484 0.0269 0.3812 1.0
H H16 2 0.0680 0.2770 0.7850 1.0
Ru Ru17 2 0.0904 0.5185 0.7199 1.0
H H18 2 0.1623 0.7126 0.2026 1.0
H H19 2 0.1634 0.8317 0.2480 1.0
H H20 2 0.1640 0.5930 0.8680 1.0
H H21 2 0.1848 0.7697 0.9553 1.0
H H22 2 0.1880 0.9321 0.4714 1.0
H H23 2 0.1928 0.1201 0.9816 1.0
H H24 2 0.2046 0.8205 0.0349 1.0
H H25 2 0.2060 0.3110 0.9120 1.0
H H26 2 0.2069 0.2811 0.3393 1.0
H H27 2 0.2120 0.0126 0.7935 1.0
H H28 2 0.2211 0.7243 0.5998 1.0
H H29 2 0.2282 0.6740 0.0226 1.0
H H30 2 0.2650 0.2190 0.6240 1.0
H H31 2 0.3033 0.4172 0.0063 1.0
H H32 2 0.3049 0.0166 0.2276 1.0
H H33 2 0.3059 0.7042 0.2066 1.0
H H34 2 0.3307 0.0146 0.4972 1.0
H H35 2 0.3430 0.1865 0.4296 1.0
H H36 2 0.3500 0.5560 0.7070 1.0
H H37 2 0.3704 0.7254 0.8391 1.0
H H38 2 0.3841 0.9382 0.6737 1.0
H H39 2 0.3850 0.1270 0.7760 1.0
H H40 2 0.3901 0.7938 0.5768 1.0
H H41 2 0.3963 0.3422 0.2230 1.0
H H42 2 0.4077 0.4686 0.4174 1.0
H H43 2 0.4101 0.9475 0.9835 1.0
H H44 2 0.4120 0.5620 0.2979 1.0
H H45 2 0.4400 0.3430 0.8243 1.0
H H46 2 0.4640 0.6516 0.0545 1.0
H H47 2 0.4671 0.8983 0.1059 1.0
H H48 2 0.4910 0.7550 0.3410 1.0
C C49 2 0.0705 0.6465 0.4400 1.0
C C50 2 0.0757 0.7020 0.3681 1.0
C C51 2 0.1076 0.0592 0.3906 1.0
C C52 2 0.1100 0.9146 0.7696 1.0
C C53 2 0.1115 0.8277 0.7122 1.0
C C54 2 0.1139 0.1635 0.3506 1.0
C C55 2 0.1163 0.1718 0.1035 1.0
C C56 2 0.1484 0.1410 0.1782 1.0
C C57 2 0.1771 0.4307 0.1629 1.0
C C58 2 0.1865 0.5113 0.5408 1.0
C C59 2 0.1908 0.0031 0.4450 1.0
C C60 2 0.1946 0.5586 0.4604 1.0
C C61 2 0.2025 0.2109 0.3659 1.0
C C62 2 0.2029 0.6732 0.3140 1.0
C C63 2 0.2092 0.7361 0.2357 1.0
C C64 2 0.2133 0.9546 0.7544 1.0
C C65 2 0.2152 0.0989 0.0313 1.0
C C66 2 0.2182 0.7827 0.6393 1.0
C C67 2 0.2384 0.7445 0.9955 1.0
C C68 2 0.2769 0.0516 0.4600 1.0
C C69 2 0.2810 0.0381 0.1783 1.0
C C70 2 0.2835 0.1546 0.4200 1.0
C C71 2 0.3161 0.9102 0.6832 1.0
C C72 2 0.3196 0.8243 0.6255 1.0
C C73 2 0.3236 0.5276 0.4054 1.0
C C74 2 0.3254 0.3858 0.1218 1.0
C C75 2 0.3256 0.5840 0.3341 1.0
C C76 2 0.3452 0.9963 0.0321 1.0
C C77 2 0.3686 0.3881 0.0376 1.0
C C78 2 0.3785 0.9668 0.1051 1.0
C C79 2 0.3911 0.6965 0.9544 1.0
C C80 2 0.4242 0.3434 0.1669 1.0
C C81 2 0.4357 0.6972 0.8704 1.0
C C82 2 0.4918 0.6530 0.9985 1.0
O O83 2 0.0738 0.5397 0.5919 1.0
O O84 2 0.0854 0.4764 0.1176 1.0
O O85 2 0.1356 0.4288 0.2376 1.0
O O86 2 0.3081 0.4411 0.5608 1.0
]
|
[0.327,0.3,0.335,0.241,0.104,0.199,0.224,0.06,0.197,0.403,0.17,0.28,0.322,0.415,0.612,0.413,0.373,0.182,0.649,0.438,1.0,0.815,0.781,0.778,0.69,0.672,0.548,0.5,0.481,0.471,0.459,0.428,0.414,0.405,0.4,0.4,0.381,0.376,0.339,0.323]
|
COD
|
1548731
|
C14H10O2S
|
data_[H80C112S8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4355]
_cell_length_b [8.6955]
_cell_length_c [26.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C14SO2]
_chemical_formula_sum '[H80 C112 S8 O16]'
_cell_volume [2322.5976]
_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 0.0402 0.1820 0.3775 1.0
H H1 4 0.0519 0.1764 0.5700 1.0
H H2 4 0.0579 0.1272 0.7900 1.0
H H3 4 0.0589 0.7365 0.2831 1.0
H H4 4 0.1334 0.6306 0.6451 1.0
H H5 4 0.1420 0.6036 0.4666 1.0
H H6 4 0.1890 0.1041 0.6408 1.0
H H7 4 0.2110 0.0624 0.3077 1.0
H H8 4 0.2385 0.5218 0.2886 1.0
H H9 4 0.2492 0.0571 0.2276 1.0
H H10 4 0.2598 0.0241 0.0418 1.0
H H11 4 0.2919 0.0631 0.8793 1.0
H H12 4 0.3065 0.5289 0.2148 1.0
H H13 4 0.3228 0.5872 0.9891 1.0
H H14 4 0.3643 0.6112 0.1339 1.0
H H15 4 0.4022 0.6116 0.7123 1.0
H H16 4 0.4381 0.2042 0.8428 1.0
H H17 4 0.4720 0.7368 0.9354 1.0
H H18 4 0.4797 0.2251 0.2220 1.0
H H19 4 0.4854 0.7309 0.3590 1.0
C C20 4 0.0018 0.2255 0.4013 1.0
C C21 4 0.0106 0.7500 0.4276 1.0
C C22 4 0.0140 0.2032 0.7160 1.0
C C23 4 0.0312 0.7187 0.3765 1.0
C C24 4 0.0511 0.1958 0.6704 1.0
C C25 4 0.0665 0.6945 0.5222 1.0
C C26 4 0.0794 0.6753 0.4704 1.0
C C27 4 0.0843 0.1220 0.7599 1.0
C C28 4 0.0963 0.6684 0.6114 1.0
C C29 4 0.1370 0.6204 0.5680 1.0
C C30 4 0.1614 0.1090 0.6707 1.0
C C31 4 0.1922 0.0341 0.7592 1.0
C C32 4 0.2317 0.0289 0.7151 1.0
C C33 4 0.2400 0.5041 0.5721 1.0
C C34 4 0.2742 0.5054 0.8021 1.0
C C35 4 0.2965 0.5090 0.7540 1.0
C C36 4 0.3188 0.5888 0.8940 1.0
C C37 4 0.3449 0.6017 0.8423 1.0
C C38 4 0.3606 0.1268 0.8986 1.0
C C39 4 0.3659 0.6039 0.0995 1.0
C C40 4 0.3876 0.6090 0.7449 1.0
C C41 4 0.3917 0.6518 0.9867 1.0
C C42 4 0.4060 0.6707 0.9397 1.0
C C43 4 0.4374 0.7032 0.8327 1.0
C C44 4 0.4433 0.2069 0.8780 1.0
C C45 4 0.4583 0.7065 0.7842 1.0
C C46 4 0.4611 0.7045 0.0844 1.0
C C47 4 0.4725 0.7214 0.0346 1.0
S S48 4 0.0482 0.1794 0.4660 1.0
S S49 4 0.3972 0.1565 0.9639 1.0
O O50 4 0.1152 0.6258 0.3725 1.0
O O51 4 0.2273 0.5078 0.8984 1.0
O O52 4 0.2899 0.5130 0.0722 1.0
O O53 4 0.3012 0.0577 0.1123 1.0
]
|
[0.312,0.326,0.302,0.227,0.719,0.473,0.261,0.231,0.319,0.644,0.395,0.362,0.362,0.211,0.275,0.467,0.632,0.505,0.505,0.554,1.0,0.537,0.488,0.262,0.224,0.213,0.2,0.197,0.187,0.186,0.157,0.151,0.148,0.141,0.135,0.118,0.111,0.109,0.1,0.096]
|
COD
|
2109067
|
C76H60F25I5N4Se2
|
data_[H120C152Se4I10N8F50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [25.9292]
_cell_length_b [8.0709]
_cell_length_c [20.4309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H60C76Se2I5N4F25]
_chemical_formula_sum '[H120 C152 Se4 I10 N8 F50]'
_cell_volume [3934.6446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0910 0.0553 0.1583 1.0
H H1 4 0.0961 0.0207 0.3917 1.0
H H2 4 0.0977 0.0457 0.2754 1.0
H H3 4 0.1327 0.5619 0.6388 1.0
H H4 4 0.1468 0.1307 0.1545 1.0
H H5 4 0.1479 0.1356 0.4377 1.0
H H6 4 0.1489 0.5581 0.9549 1.0
H H7 4 0.1952 0.7190 0.1855 1.0
H H8 4 0.2164 0.6356 0.0945 1.0
H H9 4 0.2196 0.6669 0.5896 1.0
H H10 4 0.2280 0.1600 0.0626 1.0
H H11 4 0.2398 0.5803 0.9398 1.0
H H12 4 0.2418 0.2018 0.9946 1.0
H H13 4 0.2552 0.0216 0.0299 1.0
H H14 4 0.2599 0.6717 0.2239 1.0
H H15 4 0.3002 0.7457 0.5801 1.0
H H16 4 0.3107 0.6054 0.1358 1.0
H H17 4 0.3109 0.7438 0.8498 1.0
H H18 4 0.3211 0.1354 0.5185 1.0
H H19 4 0.3220 0.6553 0.9242 1.0
H H20 4 0.3311 0.5548 0.8620 1.0
H H21 4 0.3409 0.7165 0.7314 1.0
H H22 4 0.3731 0.6609 0.6823 1.0
H H23 4 0.3977 0.0830 0.2944 1.0
H H24 4 0.4040 0.6218 0.0885 1.0
H H25 4 0.4110 0.0018 0.5313 1.0
H H26 4 0.4445 0.0109 0.2692 1.0
H H27 4 0.4517 0.1921 0.3035 1.0
H H28 4 0.4554 0.1548 0.7044 1.0
H H29 4 0.4597 0.5130 0.1090 1.0
C C30 4 0.0043 0.2224 0.4756 0.5
C C31 4 0.0061 0.5591 0.0134 0.5
C C32 4 0.0237 0.5789 0.0216 0.5
C C33 4 0.0255 0.7280 0.3267 1.0
C C34 4 0.0257 0.7193 0.2600 1.0
C C35 4 0.0632 0.2321 0.5085 0.5
C C36 4 0.0641 0.5508 0.0458 0.5
C C37 4 0.0684 0.6566 0.3828 1.0
C C38 4 0.0690 0.6395 0.2496 1.0
C C39 4 0.0924 0.0946 0.5441 0.5
C C40 4 0.1113 0.5771 0.3714 1.0
C C41 4 0.1126 0.5661 0.3048 1.0
C C42 4 0.1303 0.0331 0.1674 1.0
C C43 4 0.1360 0.0146 0.2930 1.0
C C44 4 0.1369 0.0252 0.4169 1.0
C C45 4 0.1620 0.5051 0.7451 1.0
C C46 4 0.1644 0.5097 0.8654 1.0
C C47 4 0.2182 0.5507 0.7722 1.0
C C48 4 0.2202 0.5604 0.8904 1.0
C C49 4 0.2335 0.7487 0.6907 1.0
C C50 4 0.2374 0.7353 0.1191 1.0
C C51 4 0.2481 0.5830 0.8447 1.0
C C52 4 0.2542 0.1403 0.0395 1.0
Se Se53 4 0.2682 0.2359 0.7318 1.0
C C54 4 0.2763 0.0418 0.2107 1.0
C C55 4 0.2979 0.7217 0.1257 1.0
C C56 4 0.3083 0.6391 0.8726 1.0
C C57 4 0.3119 0.1979 0.0877 1.0
C C58 4 0.3358 0.6669 0.6849 1.0
C C59 4 0.3393 0.1803 0.5649 1.0
C C60 4 0.3399 0.1322 0.1560 1.0
C C61 4 0.3922 0.1223 0.6078 1.0
C C62 4 0.3938 0.1846 0.2003 1.0
C C63 4 0.4189 0.1921 0.6749 1.0
C C64 4 0.4191 0.5147 0.0819 1.0
C C65 4 0.4238 0.0099 0.0413 1.0
C C66 4 0.4246 0.1112 0.2733 1.0
C C67 4 0.4282 0.1194 0.9914 1.0
C C68 4 0.4657 0.5048 0.6081 1.0
C C69 4 0.4768 0.2123 0.0111 1.0
C C70 4 0.4810 0.7011 0.4218 1.0
C C71 4 0.4867 0.5921 0.3728 1.0
I I72 4 0.0348 0.2225 0.9835 0.5
I I73 4 0.1755 0.0641 0.7863 1.0
I I74 4 0.3630 0.1554 0.8908 1.0
N N75 4 0.2457 0.5793 0.7236 1.0
N N76 4 0.3132 0.0035 0.1810 1.0
F F77 4 0.0157 0.1920 0.6620 1.0
F F78 4 0.0159 0.2089 0.7949 1.0
F F79 4 0.0239 0.6431 0.5589 0.5
F F80 4 0.0680 0.6362 0.1835 1.0
F F81 4 0.0689 0.6675 0.4486 1.0
F F82 4 0.0793 0.5765 0.0519 0.5
F F83 4 0.0894 0.1309 0.0043 0.5
F F84 4 0.0952 0.6807 0.0781 0.5
F F85 4 0.1483 0.1024 0.5755 0.5
F F86 4 0.1524 0.5106 0.4280 1.0
F F87 4 0.3776 0.5840 0.5257 1.0
F F88 4 0.4348 0.7051 0.9037 1.0
F F89 4 0.4469 0.5830 0.3070 1.0
F F90 4 0.4604 0.6100 0.6563 1.0
F F91 4 0.4839 0.1797 0.4652 1.0
]
|
[0.364,0.504,0.979,0.554,0.929,0.403,0.656,0.782,0.79,0.667,0.419,0.227,0.511,0.937,0.979,0.953,0.512,0.369,0.355,0.439,1.0,0.905,0.874,0.859,0.853,0.798,0.763,0.753,0.723,0.702,0.694,0.657,0.64,0.636,0.634,0.628,0.625,0.62,0.606,0.599]
|
COD
|
2236292
|
C16H13Cl2F3N2
|
data_[H52C64N8Cl8F12]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2600]
_cell_length_b [11.4025]
_cell_length_c [14.8398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16N2Cl2F3]
_chemical_formula_sum '[H52 C64 N8 Cl8 F12]'
_cell_volume [1583.7855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0116 0.1165 0.0613 1.0
H H1 4 0.0225 0.2442 0.4647 1.0
H H2 4 0.0361 0.7042 0.1565 1.0
H H3 4 0.0464 0.5506 0.3184 1.0
H H4 4 0.0503 0.1753 0.8898 1.0
H H5 4 0.1231 0.6830 0.7982 1.0
H H6 4 0.2855 0.5160 0.3806 1.0
H H7 4 0.3999 0.2176 0.0172 1.0
H H8 4 0.4090 0.6157 0.6836 1.0
H H9 4 0.4426 0.7115 0.3747 1.0
H H10 4 0.4532 0.0845 0.2691 1.0
H H11 4 0.4582 0.1770 0.6028 1.0
H H12 4 0.4660 0.5484 0.5634 1.0
C C13 4 0.0177 0.7284 0.6095 1.0
C C14 4 0.0856 0.6030 0.4643 1.0
C C15 4 0.1199 0.5635 0.3924 1.0
C C16 4 0.1557 0.6642 0.6501 1.0
C C17 4 0.1925 0.6230 0.5737 1.0
C C18 4 0.2525 0.6033 0.9890 1.0
C C19 4 0.2618 0.5430 0.4292 1.0
C C20 4 0.3013 0.1790 0.3326 1.0
C C21 4 0.3091 0.6510 0.9330 1.0
C C22 4 0.3351 0.6024 0.6097 1.0
C C23 4 0.3411 0.5784 0.0994 1.0
C C24 4 0.3691 0.5625 0.5381 1.0
C C25 4 0.4566 0.6766 0.9894 1.0
C C26 4 0.4582 0.1501 0.3996 1.0
C C27 4 0.4845 0.2364 0.5691 1.0
C C28 4 0.4861 0.6015 0.1557 1.0
N N29 4 0.2158 0.6802 0.8236 1.0
N N30 4 0.2495 0.6420 0.7515 1.0
Cl Cl31 4 0.0713 0.5746 0.9199 1.0
Cl Cl32 4 0.2741 0.5156 0.1688 1.0
F F33 4 0.2303 0.1324 0.3724 1.0
F F34 4 0.2362 0.1410 0.2301 1.0
F F35 4 0.2764 0.2039 0.8253 1.0
]
|
[0.308,0.268,0.275,0.364,0.18,0.273,0.348,0.238,0.321,0.616,0.577,0.401,0.662,0.448,0.565,0.364,0.451,0.293,0.577,0.39,1.0,0.874,0.593,0.576,0.551,0.523,0.36,0.342,0.34,0.296,0.291,0.286,0.276,0.256,0.233,0.229,0.215,0.21,0.199,0.198]
|
COD
|
2234016
|
C26H12FNO6
|
data_[H24C52N2O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8262]
_cell_length_b [10.9278]
_cell_length_c [12.4067]
_cell_angle_alpha [113.3740]
_cell_angle_beta [94.9220]
_cell_angle_gamma [100.2950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C26NO6F]
_chemical_formula_sum '[H24 C52 N2 O12 F2]'
_cell_volume [943.7688]
_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 0.0344 0.9467 0.5797 1.0
H H1 2 0.1002 0.0847 0.2711 1.0
H H2 2 0.1220 0.6150 0.5915 1.0
H H3 2 0.1405 0.3334 0.5314 1.0
H H4 2 0.2016 0.1604 0.6132 1.0
H H5 2 0.2407 0.3436 0.7966 1.0
H H6 2 0.3914 0.6496 0.9625 1.0
H H7 2 0.3955 0.9545 0.8197 1.0
H H8 2 0.4203 0.2841 0.5188 1.0
H H9 2 0.4387 0.3545 0.2238 1.0
H H10 2 0.4475 0.1368 0.0068 1.0
H H11 2 0.4916 0.0166 0.3377 1.0
C C12 2 0.0041 0.8898 0.1463 1.0
C C13 2 0.0306 0.9997 0.2571 1.0
C C14 2 0.0486 0.0198 0.6539 1.0
C C15 2 0.0562 0.8165 0.9441 1.0
C C16 2 0.0562 0.3177 0.0847 1.0
C C17 2 0.0706 0.5729 0.7271 1.0
C C18 2 0.0981 0.2391 0.8762 1.0
C C19 2 0.0993 0.4207 0.2137 1.0
C C20 2 0.1238 0.3676 0.3819 1.0
C C21 2 0.1246 0.3431 0.9968 1.0
C C22 2 0.1500 0.1485 0.6742 1.0
C C23 2 0.1743 0.2580 0.7839 1.0
C C24 2 0.1873 0.5586 0.2185 1.0
C C25 2 0.1988 0.3356 0.4697 1.0
C C26 2 0.2128 0.3773 0.2916 1.0
C C27 2 0.2164 0.6789 0.3320 1.0
C C28 2 0.2483 0.5732 0.1244 1.0
C C29 2 0.3450 0.7029 0.1327 1.0
C C30 2 0.3654 0.3065 0.4620 1.0
C C31 2 0.3758 0.8143 0.2437 1.0
C C32 2 0.3779 0.3488 0.2835 1.0
C C33 2 0.4118 0.7224 0.0375 1.0
C C34 2 0.4477 0.3113 0.3693 1.0
C C35 2 0.4613 0.0398 0.8313 1.0
C C36 2 0.4723 0.9434 0.2631 1.0
C C37 2 0.4920 0.1499 0.9440 1.0
N N38 2 0.0417 0.6034 0.6316 1.0
O O39 2 0.0826 0.9144 0.0595 1.0
O O40 2 0.1280 0.8474 0.8736 1.0
O O41 2 0.1641 0.6788 0.4209 1.0
O O42 2 0.2015 0.5441 0.7612 1.0
O O43 2 0.2268 0.4673 0.0142 1.0
O O44 2 0.3125 0.8014 0.3399 1.0
F F45 2 0.3939 0.7235 0.6390 1.0
]
|
[0.292,0.319,0.57,0.257,0.252,0.91,0.272,0.468,0.352,0.91,0.321,0.343,0.472,0.625,0.508,0.234,0.914,0.483,0.212,0.314,1.0,0.802,0.58,0.556,0.396,0.312,0.29,0.276,0.255,0.253,0.249,0.236,0.234,0.23,0.214,0.188,0.187,0.181,0.176,0.174]
|
COD
|
2209734
|
C14H14FeN4O7
|
data_[Fe4H56C56N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1447]
_cell_length_b [10.8137]
_cell_length_c [15.0625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH14C14N4O7]
_chemical_formula_sum '[Fe4 H56 C56 N16 O28]'
_cell_volume [1667.1473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1859 0.7177 0.4602 1.0
H H1 4 0.0123 0.1274 0.6488 1.0
H H2 4 0.0200 0.0084 0.7103 1.0
H H3 4 0.0718 0.0052 0.6275 1.0
H H4 4 0.0984 0.1856 0.4058 1.0
H H5 4 0.1060 0.6600 0.5970 1.0
H H6 4 0.1930 0.7410 0.1330 1.0
H H7 4 0.2841 0.2023 0.2581 1.0
H H8 4 0.2999 0.2436 0.5130 1.0
H H9 4 0.3216 0.5105 0.5449 1.0
H H10 4 0.3306 0.5285 0.7910 1.0
H H11 4 0.3565 0.0987 0.7899 1.0
H H12 4 0.4116 0.0271 0.1510 1.0
H H13 4 0.4635 0.0379 0.0686 1.0
H H14 4 0.4740 0.6799 0.8665 1.0
C C15 4 0.0064 0.0388 0.6472 1.0
C C16 4 0.1257 0.5006 0.9231 1.0
C C17 4 0.1592 0.1256 0.4393 1.0
C C18 4 0.2786 0.1602 0.5030 1.0
C C19 4 0.3322 0.5541 0.0353 1.0
C C20 4 0.3688 0.2182 0.3022 1.0
C C21 4 0.3708 0.0697 0.5542 1.0
C C22 4 0.4097 0.5095 0.5924 1.0
C C23 4 0.4118 0.1636 0.8211 1.0
C C24 4 0.4148 0.5077 0.8333 1.0
C C25 4 0.4223 0.6505 0.0850 1.0
C C26 4 0.4518 0.1198 0.3490 1.0
C C27 4 0.4603 0.6385 0.6123 1.0
C C28 4 0.4998 0.5978 0.8788 1.0
N N29 4 0.0092 0.0650 0.1171 1.0
N N30 4 0.2116 0.5883 0.9704 1.0
N N31 4 0.2513 0.6776 0.3020 1.0
N N32 4 0.3802 0.7306 0.5658 1.0
O O33 4 0.0109 0.1784 0.1346 1.0
O O34 4 0.0959 0.5221 0.4420 1.0
O O35 4 0.1064 0.0010 0.1565 1.0
O O36 4 0.1224 0.7240 0.5725 1.0
O O37 4 0.1746 0.7368 0.7896 1.0
O O38 4 0.2888 0.6243 0.3799 1.0
O O39 4 0.2901 0.6477 0.2386 1.0
]
|
[0.341,0.709,0.131,0.579,0.558,0.31,0.217,0.42,0.142,0.263,0.473,0.169,0.513,0.232,0.242,0.6,0.205,0.494,0.736,0.4,1.0,0.337,0.267,0.232,0.23,0.199,0.192,0.177,0.155,0.138,0.126,0.124,0.12,0.109,0.1,0.086,0.086,0.085,0.075,0.072]
|
COD
|
1564368
|
C36H38BF4IrN3P
|
data_[B2P2H76Ir2C72N6F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.7158]
_cell_length_b [13.0750]
_cell_length_c [13.2554]
_cell_angle_alpha [77.6800]
_cell_angle_beta [78.1100]
_cell_angle_gamma [67.1140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BPH38IrC36N3F4]
_chemical_formula_sum '[B2 P2 H76 Ir2 C72 N6 F8]'
_cell_volume [1655.9055]
_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
[
B B0 2 0.3653 0.3650 0.2407 1.0
P P1 2 0.1254 0.8353 0.2892 1.0
H H2 2 0.0443 0.5216 0.8025 1.0
H H3 2 0.0574 0.4272 0.3689 1.0
H H4 2 0.0646 0.7682 0.6807 1.0
H H5 2 0.0688 0.9347 0.0802 1.0
H H6 2 0.0766 0.8683 0.9285 1.0
H H7 2 0.0890 0.4070 0.9648 1.0
H H8 2 0.1079 0.0543 0.3182 1.0
H H9 2 0.1145 0.1246 0.5489 1.0
H H10 2 0.1214 0.6780 0.9309 1.0
H H11 2 0.1329 0.6221 0.2421 1.0
H H12 2 0.1474 0.5556 0.0889 1.0
H H13 2 0.1513 0.4963 0.5285 1.0
H H14 2 0.1581 0.0669 0.7479 1.0
H H15 2 0.1907 0.2372 0.4065 1.0
H H16 2 0.2015 0.0988 0.0411 1.0
H H17 2 0.2104 0.9025 0.4730 1.0
H H18 2 0.2195 0.5664 0.6902 1.0
H H19 2 0.2289 0.6080 0.3882 1.0
H H20 2 0.2707 0.0631 0.1456 1.0
H H21 2 0.2832 0.7409 0.7102 1.0
H H22 2 0.2970 0.3322 0.6316 1.0
H H23 2 0.2990 0.7194 0.4774 1.0
H H24 2 0.3090 0.3370 0.0079 1.0
H H25 2 0.3272 0.0069 0.4900 1.0
H H26 2 0.3301 0.8900 0.7435 1.0
Ir Ir27 2 0.3441 0.8354 0.2820 1.0
H H28 2 0.3523 0.0978 0.0367 1.0
H H29 2 0.3638 0.2206 0.5783 1.0
H H30 2 0.3734 0.2317 0.7815 1.0
H H31 2 0.3886 0.0625 0.3230 1.0
H H32 2 0.3947 0.6310 0.1629 1.0
H H33 2 0.4416 0.4907 0.7309 1.0
H H34 2 0.4428 0.7728 0.9046 1.0
H H35 2 0.4515 0.6063 0.0457 1.0
H H36 2 0.4619 0.8963 0.4972 1.0
H H37 2 0.4642 0.9994 0.6393 1.0
H H38 2 0.4705 0.3909 0.5625 1.0
H H39 2 0.4718 0.3269 0.4720 1.0
H H40 2 0.4825 0.0486 0.8048 1.0
C C41 2 0.0069 0.0249 0.7145 1.0
C C42 2 0.0192 0.0652 0.3053 1.0
C C43 2 0.0268 0.3812 0.4261 1.0
C C44 2 0.0605 0.2019 0.5336 1.0
C C45 2 0.0628 0.7527 0.4041 1.0
C C46 2 0.0835 0.8291 0.6937 1.0
C C47 2 0.0849 0.8575 0.0824 1.0
C C48 2 0.0902 0.8179 0.9920 1.0
C C49 2 0.0973 0.5734 0.5127 1.0
C C50 2 0.1030 0.7845 0.1776 1.0
C C51 2 0.1060 0.2687 0.4486 1.0
C C52 2 0.1153 0.7053 0.9934 1.0
C C53 2 0.1238 0.6723 0.1783 1.0
C C54 2 0.1313 0.6327 0.0871 1.0
C C55 2 0.1339 0.4928 0.8213 1.0
C C56 2 0.1389 0.0069 0.7335 1.0
C C57 2 0.1431 0.6395 0.4289 1.0
C C58 2 0.1604 0.4242 0.9177 1.0
C C59 2 0.2130 0.8128 0.7115 1.0
C C60 2 0.2385 0.5181 0.7541 1.0
C C61 2 0.2409 0.9016 0.7314 1.0
C C62 2 0.2877 0.0604 0.0705 1.0
C C63 2 0.2909 0.3824 0.9425 1.0
C C64 2 0.3090 0.8736 0.4425 1.0
C C65 2 0.3652 0.7579 0.4454 1.0
C C66 2 0.3684 0.8500 0.1236 1.0
C C67 2 0.3703 0.4741 0.7785 1.0
C C68 2 0.3835 0.2692 0.6160 1.0
C C69 2 0.3892 0.9431 0.4535 1.0
C C70 2 0.3985 0.4051 0.8734 1.0
C C71 2 0.4150 0.8144 0.9611 1.0
C C72 2 0.4335 0.2017 0.7179 1.0
C C73 2 0.4544 0.9885 0.3492 1.0
C C74 2 0.4580 0.6446 0.1003 1.0
C C75 2 0.4871 0.3163 0.5453 1.0
C C76 2 0.4969 0.9138 0.2672 1.0
N N77 2 0.3451 0.9438 0.0525 1.0
N N78 2 0.3729 0.9230 0.9503 1.0
N N79 2 0.4149 0.7670 0.0628 1.0
F F80 2 0.2451 0.3691 0.2140 1.0
F F81 2 0.3358 0.4373 0.3122 1.0
F F82 2 0.4370 0.2567 0.2837 1.0
F F83 2 0.4434 0.3981 0.1514 1.0
]
|
[0.159,0.349,0.281,0.171,0.379,0.247,0.151,0.21,0.472,0.345,0.264,0.33,0.305,0.121,0.273,0.232,0.376,0.284,0.118,0.223,1.0,0.795,0.725,0.691,0.676,0.661,0.656,0.645,0.63,0.618,0.618,0.61,0.601,0.577,0.575,0.566,0.542,0.526,0.519,0.518]
|
COD
|
2210449
|
C19H21N3O3
|
data_[H84C76N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.2716]
_cell_length_b [11.4256]
_cell_length_c [16.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C19(NO)3]
_chemical_formula_sum '[H84 C76 N12 O12]'
_cell_volume [1739.6415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0458 0.9266 0.7154 1.0
H H1 4 0.0566 0.2767 0.4645 1.0
H H2 4 0.0571 0.9783 0.1946 1.0
H H3 4 0.0572 0.1029 0.9720 1.0
H H4 4 0.0808 0.9214 0.4370 1.0
H H5 4 0.0900 0.5677 0.0406 1.0
H H6 4 0.1080 0.5205 0.8666 1.0
H H7 4 0.1114 0.6264 0.2833 1.0
H H8 4 0.1287 0.6049 0.6853 1.0
H H9 4 0.1291 0.7998 0.5733 1.0
H H10 4 0.1387 0.7957 0.9449 1.0
H H11 4 0.1461 0.6731 0.4591 1.0
H H12 4 0.1557 0.8764 0.3050 1.0
H H13 4 0.1575 0.9167 0.8970 1.0
H H14 4 0.1706 0.2066 0.2065 1.0
H H15 4 0.1790 0.2962 0.1309 1.0
H H16 4 0.1821 0.7849 0.1592 1.0
H H17 4 0.2105 0.6417 0.7681 1.0
H H18 4 0.2112 0.9094 0.6141 1.0
H H19 4 0.2382 0.8969 0.9821 1.0
H H20 4 0.2437 0.2908 0.5882 1.0
C C21 4 0.0066 0.5497 0.5019 1.0
C C22 4 0.0217 0.9299 0.9954 1.0
C C23 4 0.0278 0.9968 0.2485 1.0
C C24 4 0.0347 0.8519 0.6843 1.0
C C25 4 0.0415 0.9629 0.3921 1.0
C C26 4 0.0541 0.2266 0.7042 1.0
C C27 4 0.0600 0.5500 0.0946 1.0
C C28 4 0.0730 0.5845 0.2383 1.0
C C29 4 0.0750 0.3585 0.4643 1.0
C C30 4 0.0860 0.9360 0.3139 1.0
C C31 4 0.1073 0.3510 0.8629 1.0
C C32 4 0.1183 0.6115 0.1599 1.0
C C33 4 0.1265 0.5916 0.4616 1.0
C C34 4 0.1503 0.8805 0.9510 1.0
C C35 4 0.1623 0.8341 0.6254 1.0
C C36 4 0.1628 0.6718 0.7184 1.0
C C37 4 0.2182 0.5108 0.4246 1.0
C C38 4 0.2257 0.7081 0.1459 1.0
C C39 4 0.2368 0.2498 0.1700 1.0
N N40 4 0.0440 0.7512 0.7387 1.0
N N41 4 0.1541 0.4597 0.8835 1.0
N N42 4 0.1930 0.3959 0.4250 1.0
O O43 4 0.0572 0.1386 0.6618 1.0
O O44 4 0.1522 0.3140 0.6980 1.0
O O45 4 0.1672 0.2597 0.8815 1.0
]
|
[0.263,0.226,0.211,0.21,0.323,0.236,0.337,0.371,0.628,0.275,0.3,0.332,0.359,0.334,0.48,0.549,0.499,0.213,0.541,0.32,1.0,0.826,0.706,0.4,0.356,0.266,0.262,0.258,0.249,0.216,0.214,0.207,0.177,0.173,0.163,0.157,0.151,0.144,0.144,0.14]
|
COD
|
2231299
|
C21H21NO2S
|
data_[H84C84S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7089]
_cell_length_b [11.5973]
_cell_length_c [16.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C21SNO2]
_chemical_formula_sum '[H84 C84 S4 N4 O8]'
_cell_volume [1870.8307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0069 0.2267 0.1672 1.0
H H1 4 0.0897 0.5542 0.9666 1.0
H H2 4 0.0935 0.2109 0.0466 1.0
H H3 4 0.0998 0.0749 0.7249 1.0
H H4 4 0.1130 0.0078 0.6451 1.0
H H5 4 0.1154 0.5999 0.7188 1.0
H H6 4 0.1779 0.0973 0.9443 1.0
H H7 4 0.1840 0.5370 0.4547 1.0
H H8 4 0.1967 0.6159 0.5966 1.0
H H9 4 0.2323 0.7051 0.1904 1.0
H H10 4 0.2387 0.6959 0.0188 1.0
H H11 4 0.3122 0.0387 0.9888 1.0
H H12 4 0.3176 0.0958 0.8002 1.0
H H13 4 0.3796 0.0607 0.3373 1.0
H H14 4 0.3993 0.1543 0.1779 1.0
H H15 4 0.4083 0.2262 0.5099 1.0
H H16 4 0.4498 0.7282 0.7427 1.0
H H17 4 0.4673 0.5279 0.6483 1.0
H H18 4 0.4730 0.0820 0.6083 1.0
H H19 4 0.4735 0.6814 0.4732 1.0
H H20 4 0.4933 0.7490 0.5549 1.0
C C21 4 0.0467 0.1578 0.1536 1.0
C C22 4 0.0546 0.0655 0.2061 1.0
C C23 4 0.0979 0.1477 0.0810 1.0
C C24 4 0.1106 0.5369 0.6842 1.0
C C25 4 0.1138 0.5008 0.2027 1.0
C C26 4 0.1553 0.0463 0.0582 1.0
C C27 4 0.1597 0.5461 0.6109 1.0
C C28 4 0.1780 0.5591 0.9512 1.0
C C29 4 0.2125 0.0353 0.9794 1.0
C C30 4 0.2192 0.0188 0.3969 1.0
C C31 4 0.2518 0.5465 0.2390 1.0
C C32 4 0.2677 0.6437 0.9824 1.0
C C33 4 0.2928 0.6571 0.2227 1.0
C C34 4 0.3433 0.0214 0.7879 1.0
C C35 4 0.3508 0.0094 0.3743 1.0
C C36 4 0.3998 0.6538 0.9616 1.0
C C37 4 0.4232 0.6972 0.2541 1.0
C C38 4 0.4386 0.5764 0.9071 1.0
C C39 4 0.4722 0.5193 0.3187 1.0
C C40 4 0.4873 0.1278 0.1984 1.0
C C41 4 0.4986 0.7458 0.9983 1.0
S S42 4 0.1055 0.1292 0.3582 1.0
N N43 4 0.0015 0.0774 0.2820 1.0
O O44 4 0.0198 0.1567 0.4184 1.0
O O45 4 0.1865 0.2170 0.3270 1.0
]
|
[0.276,0.304,0.222,0.322,0.246,0.211,0.334,0.25,0.314,0.481,0.233,0.468,0.34,0.267,0.237,0.502,0.146,0.26,0.222,0.486,1.0,0.874,0.696,0.625,0.582,0.53,0.404,0.373,0.369,0.368,0.353,0.346,0.34,0.337,0.335,0.304,0.304,0.286,0.277,0.271]
|
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