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
|
2202002
|
C18H22ClNO
|
data_[H88C72N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1368]
_cell_length_b [10.2645]
_cell_length_c [19.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22C18NClO]
_chemical_formula_sum '[H88 C72 N4 Cl4 O4]'
_cell_volume [1615.1260]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0166 0.7109 0.6155 1.0
H H1 2 0.0166 0.9438 0.5344 1.0
H H2 2 0.0290 0.4415 0.3885 1.0
H H3 2 0.0620 0.7113 0.5384 1.0
H H4 2 0.0685 0.2157 0.9727 1.0
H H5 2 0.0712 0.2481 0.7981 1.0
H H6 2 0.0744 0.1188 0.4367 1.0
H H7 2 0.0883 0.9444 0.1537 1.0
H H8 2 0.1041 0.0652 0.8639 1.0
H H9 2 0.1093 0.8903 0.9133 1.0
H H10 2 0.1188 0.3021 0.5488 1.0
H H11 2 0.1298 0.3216 0.9972 1.0
H H12 2 0.1352 0.2496 0.6807 1.0
H H13 2 0.1370 0.8965 0.2715 1.0
H H14 2 0.1371 0.1485 0.1122 1.0
H H15 2 0.1495 0.5019 0.4436 1.0
H H16 2 0.1596 0.7447 0.9171 1.0
H H17 2 0.2041 0.3780 0.1337 1.0
H H18 2 0.2164 0.9451 0.0260 1.0
H H19 2 0.2246 0.0545 0.3473 1.0
H H20 2 0.2401 0.0664 0.6312 1.0
H H21 2 0.2438 0.7965 0.0357 1.0
H H22 2 0.2584 0.5833 0.8761 1.0
H H23 2 0.2611 0.2122 0.5270 1.0
H H24 2 0.2844 0.6032 0.1487 1.0
H H25 2 0.2866 0.3619 0.5302 1.0
H H26 2 0.3167 0.8366 0.6385 1.0
H H27 2 0.3373 0.1992 0.4059 1.0
H H28 2 0.3389 0.3989 0.8176 1.0
H H29 2 0.3450 0.0590 0.9312 1.0
H H30 2 0.3636 0.7295 0.4995 1.0
H H31 2 0.3758 0.6030 0.6405 1.0
H H32 2 0.3801 0.7691 0.2197 1.0
H H33 2 0.3804 0.5322 0.3868 1.0
H H34 2 0.3849 0.3442 0.4172 1.0
H H35 2 0.3865 0.8931 0.0522 1.0
H H36 2 0.4006 0.4114 0.6994 1.0
H H37 2 0.4158 0.7366 0.3396 1.0
H H38 2 0.4256 0.6790 0.9593 1.0
H H39 2 0.4364 0.2793 0.0233 1.0
H H40 2 0.4565 0.5926 0.5019 1.0
H H41 2 0.4612 0.9837 0.8835 1.0
H H42 2 0.4859 0.5095 0.0399 1.0
H H43 2 0.4902 0.2527 0.0998 1.0
C C44 2 0.0254 0.2020 0.4307 1.0
C C45 2 0.0711 0.4346 0.4348 1.0
C C46 2 0.1126 0.1709 0.7777 1.0
C C47 2 0.1259 0.0107 0.1845 1.0
C C48 2 0.1329 0.0627 0.8168 1.0
C C49 2 0.1518 0.1723 0.7075 1.0
C C50 2 0.1522 0.1314 0.1603 1.0
C C51 2 0.1535 0.9825 0.2552 1.0
C C52 2 0.1940 0.8294 0.9042 1.0
C C53 2 0.1966 0.9446 0.7889 1.0
C C54 2 0.2019 0.2338 0.2057 1.0
C C55 2 0.2037 0.0765 0.3002 1.0
C C56 2 0.2098 0.2942 0.5197 1.0
C C57 2 0.2116 0.0645 0.6784 1.0
C C58 2 0.2211 0.8294 0.8275 1.0
C C59 2 0.2247 0.3602 0.1814 1.0
C C60 2 0.2261 0.2080 0.2789 1.0
C C61 2 0.2345 0.9460 0.7174 1.0
C C62 2 0.2690 0.7124 0.7942 1.0
C C63 2 0.2742 0.3118 0.3243 1.0
C C64 2 0.2765 0.4606 0.2248 1.0
C C65 2 0.2826 0.5892 0.8285 1.0
C C66 2 0.2886 0.8335 0.6858 1.0
C C67 2 0.2934 0.8760 0.0226 1.0
C C68 2 0.3007 0.4377 0.2971 1.0
C C69 2 0.3010 0.2865 0.4006 1.0
C C70 2 0.3033 0.7169 0.7221 1.0
C C71 2 0.3038 0.5875 0.1968 1.0
C C72 2 0.3303 0.4797 0.7939 1.0
C C73 2 0.3525 0.6004 0.6883 1.0
C C74 2 0.3581 0.6857 0.2388 1.0
C C75 2 0.3583 0.5449 0.3389 1.0
C C76 2 0.3662 0.4872 0.7229 1.0
C C77 2 0.3825 0.6656 0.3106 1.0
C C78 2 0.4236 0.9906 0.9293 1.0
C C79 2 0.4729 0.7592 0.9461 1.0
N N80 2 0.1511 0.3051 0.4454 1.0
N N81 2 0.3464 0.8655 0.9496 1.0
Cl Cl82 2 0.1271 0.5392 0.0101 1.0
Cl Cl83 2 0.3544 0.9548 0.4869 1.0
O O84 2 0.1640 0.2413 0.9674 1.0
O O85 2 0.3419 0.6468 0.5084 1.0
]
|
[0.556,0.534,0.51,0.267,0.278,0.498,0.52,0.51,0.475,0.533,0.531,0.52,0.573,0.385,0.268,0.59,0.279,0.477,0.439,0.385,1.0,0.874,0.794,0.781,0.747,0.717,0.664,0.656,0.651,0.643,0.636,0.61,0.609,0.608,0.597,0.569,0.561,0.545,0.534,0.517]
|
COD
|
2226114
|
C17H13FO4S
|
data_[H26C34S2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1081]
_cell_length_b [9.6310]
_cell_length_c [10.7080]
_cell_angle_alpha [93.2010]
_cell_angle_beta [95.5100]
_cell_angle_gamma [105.4230]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C17SO4F]
_chemical_formula_sum '[H26 C34 S2 O8 F2]'
_cell_volume [700.8523]
_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 0.0949 0.4172 0.8618 1.0
H H1 2 0.1246 0.1505 0.3849 1.0
H H2 2 0.1437 0.0626 0.1817 1.0
H H3 2 0.1660 0.8749 0.0281 1.0
H H4 2 0.2129 0.0560 0.7414 1.0
H H5 2 0.3120 0.2226 0.7678 1.0
H H6 2 0.3201 0.5575 0.2896 1.0
H H7 2 0.3462 0.4690 0.0875 1.0
H H8 2 0.3473 0.0563 0.5501 1.0
H H9 2 0.3770 0.8637 0.0766 1.0
H H10 2 0.3804 0.8277 0.6449 1.0
H H11 2 0.4435 0.2233 0.5741 1.0
H H12 2 0.4837 0.8827 0.3396 1.0
C C13 2 0.1479 0.3648 0.5955 1.0
C C14 2 0.1515 0.4964 0.8189 1.0
C C15 2 0.1684 0.2148 0.3255 1.0
C C16 2 0.1803 0.1615 0.2045 1.0
C C17 2 0.1839 0.4839 0.6912 1.0
C C18 2 0.2106 0.6351 0.8743 1.0
C C19 2 0.2108 0.4213 0.4874 1.0
C C20 2 0.2210 0.3633 0.3598 1.0
C C21 2 0.2479 0.2591 0.1190 1.0
C C22 2 0.2528 0.1458 0.7019 1.0
C C23 2 0.2679 0.6061 0.6312 1.0
C C24 2 0.2704 0.8325 0.0088 1.0
C C25 2 0.2863 0.4582 0.2686 1.0
C C26 2 0.2941 0.7558 0.8113 1.0
C C27 2 0.3012 0.4060 0.1477 1.0
C C28 2 0.3259 0.7476 0.6873 1.0
C C29 2 0.4039 0.1346 0.6135 1.0
S S30 2 0.0374 0.1824 0.6200 1.0
O O31 2 0.1032 0.8180 0.2849 1.0
O O32 2 0.1997 0.6794 0.9973 1.0
O O33 2 0.2857 0.5694 0.5082 1.0
O O34 2 0.3383 0.8786 0.8921 1.0
F F35 2 0.2628 0.2069 0.0005 1.0
]
|
[0.594,0.281,0.321,0.225,0.338,0.222,0.454,0.184,0.628,0.206,0.618,0.645,0.213,0.541,0.96,0.316,0.564,0.279,0.295,0.955,1.0,0.713,0.698,0.545,0.511,0.452,0.397,0.388,0.379,0.358,0.333,0.326,0.32,0.318,0.312,0.28,0.261,0.255,0.25,0.244]
|
COD
|
2241521
|
C18H14N4O4
|
data_[H56C72N16O16]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [16.4386]
_cell_length_b [12.2465]
_cell_length_c [8.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H7C9(NO)2]
_chemical_formula_sum '[H56 C72 N16 O16]'
_cell_volume [1629.3049]
_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 0.0524 0.4814 0.2995 1.0
H H1 4 0.1537 0.3480 0.4051 1.0
H H2 4 0.2049 0.3143 0.9935 1.0
H H3 4 0.2303 0.4979 0.8708 1.0
H H4 4 0.2464 0.2955 0.1828 1.0
H H5 4 0.2961 0.2645 0.0551 1.0
H H6 4 0.3565 0.4589 0.0686 1.0
H H7 4 0.3699 0.0900 0.9156 1.0
H H8 4 0.4025 0.4252 0.7907 1.0
H H9 4 0.4202 0.2801 0.5149 1.0
H H10 4 0.4221 0.0439 0.6123 1.0
H H11 4 0.4226 0.2810 0.3302 1.0
H H12 4 0.4501 0.2464 0.9179 1.0
H H13 4 0.4976 0.2294 0.4669 1.0
C C14 4 0.0320 0.4647 0.7207 1.0
C C15 4 0.0486 0.3002 0.6093 1.0
C C16 4 0.0546 0.0942 0.1147 1.0
C C17 4 0.0992 0.1985 0.6170 1.0
C C18 4 0.1014 0.0122 0.6230 1.0
C C19 4 0.1880 0.1994 0.6391 1.0
C C20 4 0.1896 0.0143 0.6577 1.0
C C21 4 0.2045 0.3653 0.4827 1.0
C C22 4 0.2355 0.3004 0.6197 1.0
C C23 4 0.2399 0.0903 0.1819 1.0
C C24 4 0.2412 0.2674 0.0740 1.0
C C25 4 0.2500 0.4570 0.4621 1.0
C C26 4 0.3248 0.4800 0.5789 1.0
C C27 4 0.3517 0.4097 0.7123 1.0
C C28 4 0.4223 0.0984 0.9932 1.0
C C29 4 0.4531 0.0192 0.1088 1.0
C C30 4 0.4561 0.2867 0.4430 1.0
C C31 4 0.4701 0.1908 0.9938 1.0
N N32 4 0.0567 0.1052 0.6048 1.0
N N33 4 0.0803 0.3768 0.7224 1.0
N N34 4 0.2330 0.1066 0.6642 1.0
N N35 4 0.3087 0.3207 0.7349 1.0
O O36 4 0.0691 0.1583 0.2272 1.0
O O37 4 0.2054 0.1588 0.0600 1.0
O O38 4 0.3016 0.1074 0.2949 1.0
O O39 4 0.4986 0.3921 0.4691 1.0
]
|
[0.346,0.291,0.293,0.314,0.426,0.263,0.244,0.244,0.413,0.413,0.271,0.538,0.879,0.444,0.879,0.685,0.444,0.564,0.731,0.575,1.0,0.949,0.879,0.779,0.671,0.66,0.6,0.582,0.553,0.518,0.476,0.395,0.376,0.361,0.358,0.356,0.351,0.338,0.326,0.316]
|
COD
|
2223263
|
C20H28O2
|
data_[H112C80O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [11.7380]
_cell_length_b [11.8750]
_cell_length_c [13.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C10O]
_chemical_formula_sum '[H112 C80 O8]'
_cell_volume [1815.1274]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0066 0.1868 0.7625 1.0
H H1 2 0.0169 0.8784 0.3888 1.0
H H2 2 0.0173 0.3697 0.1039 1.0
H H3 2 0.0384 0.7516 0.3680 1.0
H H4 2 0.0406 0.2594 0.3354 1.0
H H5 2 0.0457 0.0913 0.0501 1.0
H H6 2 0.0457 0.7913 0.4792 1.0
H H7 2 0.0471 0.6976 0.8660 1.0
H H8 2 0.0473 0.6592 0.7068 1.0
H H9 2 0.0534 0.0631 0.6486 1.0
H H10 2 0.0568 0.2672 0.8567 1.0
H H11 2 0.0668 0.1363 0.8719 1.0
H H12 2 0.0879 0.7832 0.7385 1.0
H H13 2 0.0986 0.1477 0.5127 1.0
H H14 2 0.1028 0.2796 0.0798 1.0
H H15 2 0.1163 0.4150 0.7905 1.0
H H16 2 0.1404 0.9206 0.0535 1.0
H H17 2 0.1441 0.3493 0.1820 1.0
H H18 2 0.1511 0.7255 0.1083 1.0
H H19 2 0.1580 0.9957 0.6266 1.0
H H20 2 0.1581 0.4809 0.4806 1.0
H H21 2 0.1849 0.1101 0.3543 1.0
H H22 2 0.1927 0.4665 0.7246 1.0
H H23 2 0.1953 0.0252 0.8004 1.0
H H24 2 0.2060 0.5434 0.2097 1.0
H H25 2 0.2229 0.7384 0.3054 1.0
H H26 2 0.2336 0.1571 0.5763 1.0
H H27 2 0.2373 0.7688 0.0482 1.0
H H28 2 0.2452 0.5714 0.0582 1.0
H H29 2 0.2581 0.9203 0.4415 1.0
H H30 2 0.2722 0.4894 0.9110 1.0
H H31 2 0.2881 0.7770 0.7166 1.0
H H32 2 0.2888 0.2904 0.7352 1.0
H H33 2 0.2947 0.0796 0.7609 1.0
H H34 2 0.3076 0.0599 0.9597 1.0
H H35 2 0.3194 0.8068 0.8336 1.0
H H36 2 0.3257 0.4830 0.2131 1.0
H H37 2 0.3311 0.6824 0.7996 1.0
H H38 2 0.3416 0.4513 0.4794 1.0
H H39 2 0.3630 0.4545 0.8529 1.0
H H40 2 0.3701 0.7722 0.4571 1.0
H H41 2 0.3712 0.6217 0.1156 1.0
H H42 2 0.3715 0.9810 0.4296 1.0
H H43 2 0.4105 0.2793 0.2887 1.0
H H44 2 0.4133 0.8869 0.1325 1.0
H H45 2 0.4219 0.0958 0.1239 1.0
H H46 2 0.4419 0.4162 0.0586 1.0
H H47 2 0.4499 0.8259 0.3958 1.0
H H48 2 0.4592 0.7628 0.6380 1.0
H H49 2 0.4631 0.8884 0.2527 1.0
H H50 2 0.4675 0.8640 0.7830 1.0
H H51 2 0.4707 0.7780 0.1920 1.0
H H52 2 0.4741 0.1468 0.5994 1.0
H H53 2 0.4750 0.1631 0.2926 1.0
H H54 2 0.4866 0.1487 0.7169 1.0
H H55 2 0.4874 0.0336 0.6609 1.0
C C56 2 0.0057 0.8022 0.4074 1.0
C C57 2 0.0216 0.7319 0.7227 1.0
C C58 2 0.0238 0.2223 0.1885 1.0
C C59 2 0.0688 0.1971 0.8262 1.0
C C60 2 0.0771 0.3140 0.1332 1.0
C C61 2 0.0928 0.0624 0.1125 1.0
C C62 2 0.1032 0.1219 0.2025 1.0
C C63 2 0.1309 0.2781 0.6151 1.0
C C64 2 0.1367 0.0670 0.6509 1.0
C C65 2 0.1518 0.9603 0.1144 1.0
C C66 2 0.1528 0.1607 0.5810 1.0
C C67 2 0.1762 0.0731 0.2924 1.0
C C68 2 0.1848 0.3630 0.5582 1.0
C C69 2 0.1918 0.4097 0.7754 1.0
C C70 2 0.1924 0.1988 0.8056 1.0
C C71 2 0.2050 0.2939 0.7340 1.0
C C72 2 0.2114 0.0853 0.7582 1.0
C C73 2 0.2261 0.9168 0.2036 1.0
C C74 2 0.2344 0.7326 0.1111 1.0
C C75 2 0.2365 0.9722 0.2945 1.0
C C76 2 0.2870 0.2205 0.9074 1.0
C C77 2 0.2883 0.5560 0.2117 1.0
C C78 2 0.2895 0.6152 0.1174 1.0
C C79 2 0.2942 0.4292 0.8722 1.0
C C80 2 0.2974 0.8060 0.2009 1.0
C C81 2 0.3056 0.7442 0.3038 1.0
C C82 2 0.3096 0.9267 0.3980 1.0
C C83 2 0.3135 0.5604 0.3906 1.0
C C84 2 0.3299 0.1337 0.9789 1.0
C C85 2 0.3299 0.3285 0.9408 1.0
C C86 2 0.3400 0.7601 0.7840 1.0
C C87 2 0.3521 0.6187 0.3105 1.0
C C88 2 0.3681 0.8137 0.3954 1.0
C C89 2 0.4036 0.1542 0.0763 1.0
C C90 2 0.4126 0.3443 0.0387 1.0
C C91 2 0.4234 0.8435 0.1938 1.0
C C92 2 0.4502 0.2576 0.1044 1.0
C C93 2 0.4647 0.7817 0.7878 1.0
C C94 2 0.4859 0.2433 0.2965 1.0
C C95 2 0.4888 0.6113 0.3357 1.0
O O96 2 0.1213 0.4452 0.5126 1.0
O O97 2 0.2097 0.5770 0.4020 1.0
O O98 2 0.2917 0.3532 0.5604 1.0
O O99 2 0.3806 0.4868 0.4491 1.0
]
|
[0.188,0.212,0.194,0.176,0.112,0.341,0.194,0.151,0.261,0.166,0.192,0.52,0.263,0.172,0.132,0.352,0.242,0.265,0.213,0.211,1.0,0.516,0.376,0.29,0.281,0.26,0.24,0.237,0.23,0.215,0.213,0.204,0.184,0.18,0.165,0.153,0.15,0.147,0.132,0.128]
|
COD
|
2224956
|
C8H8N10O10
|
data_[H32C32N40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.7794]
_cell_length_b [12.7150]
_cell_length_c [12.7160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H4C4(NO)5]
_chemical_formula_sum '[H32 C32 N40 O40]'
_cell_volume [1419.4880]
_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 0.0530 0.1606 0.7053 1.0
H H1 4 0.0549 0.4001 0.3989 1.0
H H2 4 0.0719 0.4063 0.0942 1.0
H H3 4 0.0937 0.0025 0.6190 1.0
H H4 4 0.0984 0.7998 0.8404 1.0
H H5 4 0.2042 0.5387 0.3540 1.0
H H6 4 0.2281 0.7093 0.5572 1.0
H H7 4 0.2439 0.8173 0.9895 1.0
C C8 4 0.0109 0.4835 0.8771 1.0
C C9 4 0.0559 0.6462 0.7767 1.0
C C10 4 0.1295 0.3794 0.3431 1.0
C C11 4 0.1370 0.3925 0.1572 1.0
C C12 4 0.1599 0.7422 0.8080 1.0
C C13 4 0.1931 0.2407 0.4714 1.0
C C14 4 0.2262 0.6855 0.6321 1.0
C C15 4 0.2328 0.4745 0.3130 1.0
N N16 4 0.0326 0.5525 0.6075 1.0
N N17 4 0.0496 0.3499 0.2456 1.0
N N18 4 0.0774 0.6422 0.6609 1.0
N N19 4 0.1089 0.5521 0.8291 1.0
N N20 4 0.1093 0.8682 0.2586 1.0
N N21 4 0.1554 0.5870 0.1637 1.0
N N22 4 0.1663 0.1518 0.1984 1.0
N N23 4 0.2022 0.4891 0.2009 1.0
N N24 4 0.2201 0.7742 0.7043 1.0
N N25 4 0.2214 0.2924 0.3779 1.0
O O26 4 0.0492 0.4000 0.9151 1.0
O O27 4 0.0683 0.9996 0.8523 1.0
O O28 4 0.0918 0.1487 0.1172 1.0
O O29 4 0.0922 0.2654 0.5316 1.0
O O30 4 0.0964 0.5359 0.5235 1.0
O O31 4 0.0994 0.5900 0.0758 1.0
O O32 4 0.1531 0.0934 0.2746 1.0
O O33 4 0.1678 0.8626 0.3453 1.0
O O34 4 0.1745 0.8814 0.1748 1.0
O O35 4 0.1827 0.6618 0.2207 1.0
]
|
[0.348,0.341,0.325,0.349,0.315,0.473,0.362,0.274,0.457,0.644,0.312,0.173,0.259,0.561,0.423,0.157,0.466,0.274,0.526,0.416,1.0,0.423,0.391,0.33,0.277,0.253,0.232,0.23,0.229,0.227,0.212,0.21,0.206,0.203,0.192,0.185,0.181,0.18,0.162,0.155]
|
COD
|
2233388
|
C25H25NO5S
|
data_[H50C50S2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9528]
_cell_length_b [9.5396]
_cell_length_c [15.3299]
_cell_angle_alpha [88.2530]
_cell_angle_beta [83.5710]
_cell_angle_gamma [76.2150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C25SNO5]
_chemical_formula_sum '[H50 C50 S2 N2 O10]'
_cell_volume [1122.4154]
_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 0.0152 0.3908 0.2843 1.0
H H1 2 0.0160 0.5464 0.8936 1.0
H H2 2 0.0615 0.8085 0.2152 1.0
H H3 2 0.0629 0.3637 0.6301 1.0
H H4 2 0.0683 0.3736 0.3801 1.0
H H5 2 0.0870 0.8345 0.0059 1.0
H H6 2 0.1082 0.1825 0.5275 1.0
H H7 2 0.1271 0.8762 0.5248 1.0
H H8 2 0.1452 0.0979 0.0768 1.0
H H9 2 0.1744 0.7650 0.7061 1.0
H H10 2 0.2029 0.0620 0.8242 1.0
H H11 2 0.2324 0.0328 0.2378 1.0
H H12 2 0.2801 0.4133 0.9328 1.0
H H13 2 0.3084 0.4687 0.5574 0.18
H H14 2 0.3097 0.9777 0.6396 1.0
H H15 2 0.3432 0.1303 0.6541 1.0
H H16 2 0.3616 0.7339 0.9387 1.0
H H17 2 0.4056 0.7507 0.4783 1.0
H H18 2 0.4065 0.7052 0.7886 1.0
H H19 2 0.4150 0.4933 0.5783 0.82
H H20 2 0.4183 0.3726 0.7323 0.82
H H21 2 0.4352 0.0397 0.5711 1.0
H H22 2 0.4480 0.1549 0.9694 1.0
H H23 2 0.4493 0.0368 0.9003 1.0
H H24 2 0.4512 0.4663 0.6947 0.18
H H25 2 0.4630 0.5667 0.6130 0.18
H H26 2 0.4657 0.8338 0.1268 1.0
H H27 2 0.4752 0.5559 0.6595 0.82
C C28 2 0.0045 0.7679 0.4527 1.0
C C29 2 0.0071 0.2365 0.8143 1.0
C C30 2 0.0113 0.1630 0.1939 1.0
C C31 2 0.0318 0.6595 0.3915 1.0
C C32 2 0.0349 0.1400 0.1041 1.0
C C33 2 0.0483 0.6177 0.1651 1.0
C C34 2 0.0535 0.4490 0.8795 1.0
C C35 2 0.1044 0.8207 0.9455 1.0
C C36 2 0.1136 0.3655 0.3186 1.0
C C37 2 0.1448 0.8022 0.4843 1.0
C C38 2 0.1560 0.7792 0.7665 1.0
C C39 2 0.1624 0.1258 0.2447 1.0
C C40 2 0.1653 0.1595 0.8382 1.0
C C41 2 0.2003 0.5847 0.3618 1.0
C C42 2 0.2091 0.2119 0.2994 1.0
C C43 2 0.2116 0.3688 0.9029 1.0
C C44 2 0.2684 0.7614 0.9053 1.0
C C45 2 0.2693 0.2239 0.8826 1.0
C C46 2 0.2949 0.7426 0.8159 1.0
C C47 2 0.3121 0.7268 0.4559 1.0
C C48 2 0.3441 0.6159 0.3946 1.0
C C49 2 0.3611 0.1560 0.3498 1.0
C C50 2 0.3948 0.0347 0.6323 1.0
C C51 2 0.4407 0.1376 0.9087 1.0
C C52 2 0.4720 0.4671 0.6311 1.0
S S53 2 0.2499 0.5184 0.1940 1.0
N N54 2 0.2255 0.4701 0.2984 1.0
O O55 2 0.2960 0.3884 0.1443 1.0
O O56 2 0.3413 0.4194 0.5998 0.18
O O57 2 0.3660 0.6131 0.1892 1.0
O O58 2 0.3724 0.3939 0.6869 0.82
O O59 2 0.3901 0.2172 0.4117 1.0
O O60 2 0.4603 0.0308 0.3197 1.0
]
|
[0.264,0.311,0.149,0.371,0.235,0.244,0.249,0.259,0.221,0.281,0.129,0.318,0.491,0.191,0.277,0.483,0.316,0.222,0.428,0.223,1.0,0.763,0.374,0.37,0.366,0.352,0.327,0.305,0.265,0.261,0.254,0.254,0.247,0.238,0.229,0.227,0.225,0.222,0.215,0.205]
|
COD
|
2223352
|
C72H58N4O18Tb2
|
data_[Tb8H232C288N16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.0550]
_cell_length_b [15.1404]
_cell_length_c [25.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbH29C36N2O9]
_chemical_formula_sum '[Tb8 H232 C288 N16 O72]'
_cell_volume [6705.4225]
_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
[
Tb Tb0 4 0.1562 0.5997 0.8030 1.0
Tb Tb1 4 0.4034 0.5450 0.8447 1.0
H H2 4 0.0037 0.7236 0.0086 1.0
H H3 4 0.0118 0.6567 0.3409 1.0
H H4 4 0.0348 0.1355 0.3767 1.0
H H5 4 0.0455 0.5844 0.2052 1.0
H H6 4 0.0589 0.0197 0.6293 1.0
H H7 4 0.0608 0.7321 0.9421 1.0
H H8 4 0.0710 0.0936 0.2376 1.0
H H9 4 0.0782 0.5664 0.4120 1.0
H H10 4 0.0840 0.1182 0.0707 1.0
H H11 4 0.0981 0.2344 0.9377 1.0
H H12 4 0.1060 0.6213 0.5528 1.0
H H13 4 0.1070 0.1494 0.7680 1.0
H H14 4 0.1096 0.6854 0.2720 1.0
H H15 4 0.1108 0.0887 0.9498 1.0
H H16 4 0.1182 0.0139 0.5634 1.0
H H17 4 0.1252 0.5055 0.9772 1.0
H H18 4 0.1254 0.2094 0.3004 1.0
H H19 4 0.1292 0.1919 0.1113 1.0
H H20 4 0.1413 0.6110 0.6458 1.0
H H21 4 0.1655 0.0972 0.1142 1.0
H H22 4 0.1659 0.0587 0.4474 1.0
H H23 4 0.1903 0.6885 0.1339 1.0
H H24 4 0.1946 0.0546 0.5113 1.0
H H25 4 0.2048 0.7057 0.0472 1.0
H H26 4 0.2132 0.6789 0.9611 1.0
H H27 4 0.2212 0.6204 0.4307 1.0
H H28 4 0.2224 0.5462 0.1989 1.0
H H29 4 0.2292 0.6026 0.3176 1.0
H H30 4 0.2455 0.0459 0.6812 1.0
H H31 4 0.2460 0.2396 0.9991 1.0
H H32 4 0.2578 0.7019 0.1895 1.0
H H33 4 0.2614 0.7499 0.1368 1.0
H H34 4 0.2626 0.5395 0.4663 1.0
H H35 4 0.2633 0.1982 0.1534 1.0
H H36 4 0.2673 0.0359 0.8528 1.0
H H37 4 0.2867 0.6360 0.4870 1.0
H H38 4 0.2933 0.0064 0.7382 1.0
H H39 4 0.2956 0.1300 0.9228 1.0
H H40 4 0.3149 0.1528 0.7466 1.0
H H41 4 0.3168 0.5288 0.5604 1.0
H H42 4 0.3318 0.1699 0.8806 1.0
H H43 4 0.3350 0.2039 0.2797 1.0
H H44 4 0.3517 0.5211 0.6547 1.0
H H45 4 0.3626 0.1852 0.5262 1.0
H H46 4 0.3647 0.1980 0.9421 1.0
H H47 4 0.3650 0.5177 0.1082 1.0
H H48 4 0.3795 0.0009 0.5243 1.0
H H49 4 0.3807 0.2253 0.6815 1.0
H H50 4 0.4311 0.6700 0.7029 1.0
H H51 4 0.4383 0.6388 0.6198 1.0
H H52 4 0.4385 0.6981 0.4037 1.0
H H53 4 0.4432 0.7165 0.2783 1.0
H H54 4 0.4531 0.6948 0.5314 1.0
H H55 4 0.4572 0.0667 0.4686 1.0
H H56 4 0.4699 0.5743 0.3080 1.0
H H57 4 0.4747 0.5607 0.4411 1.0
H H58 4 0.4789 0.5213 0.7396 1.0
H H59 4 0.4907 0.6936 0.9855 1.0
C C60 4 0.0062 0.5956 0.3379 1.0
C C61 4 0.0084 0.6251 0.8994 1.0
C C62 4 0.0087 0.1753 0.3496 1.0
C C63 4 0.0095 0.1824 0.5195 1.0
C C64 4 0.0119 0.5836 0.6751 1.0
C C65 4 0.0195 0.2343 0.8597 1.0
C C66 4 0.0210 0.6764 0.6827 1.0
C C67 4 0.0254 0.6870 0.9410 1.0
C C68 4 0.0387 0.0493 0.8744 1.0
C C69 4 0.0387 0.6447 0.1986 1.0
C C70 4 0.0430 0.0567 0.2093 1.0
C C71 4 0.0458 0.0615 0.6015 1.0
C C72 4 0.0459 0.5419 0.3796 1.0
C C73 4 0.0508 0.6252 0.8593 1.0
C C74 4 0.0637 0.1178 0.5207 1.0
C C75 4 0.0703 0.1970 0.9096 1.0
C C76 4 0.0773 0.7063 0.2385 1.0
C C77 4 0.0784 0.1105 0.9166 1.0
C C78 4 0.0816 0.0578 0.5619 1.0
C C79 4 0.1348 0.1417 0.0903 1.0
C C80 4 0.1497 0.0511 0.4789 1.0
C C81 4 0.1529 0.1791 0.7701 1.0
C C82 4 0.1562 0.6030 0.5733 1.0
C C83 4 0.1639 0.2363 0.2892 1.0
C C84 4 0.1776 0.5961 0.6288 1.0
C C85 4 0.2087 0.1378 0.7539 1.0
C C86 4 0.2100 0.5824 0.5487 1.0
C C87 4 0.2319 0.1894 0.2925 1.0
C C88 4 0.2393 0.6635 0.0424 1.0
C C89 4 0.2422 0.0115 0.7114 1.0
C C90 4 0.2427 0.0959 0.3102 1.0
C C91 4 0.2436 0.2113 0.0735 1.0
C C92 4 0.2438 0.5986 0.4673 1.0
C C93 4 0.2451 0.6477 0.9910 1.0
C C94 4 0.2457 0.6969 0.1507 1.0
C C95 4 0.2514 0.5680 0.6608 1.0
C C96 4 0.2732 0.2464 0.0361 1.0
C C97 4 0.2743 0.5698 0.7215 1.0
C C98 4 0.2765 0.1810 0.7573 1.0
C C99 4 0.2791 0.5946 0.3425 1.0
C C100 4 0.2823 0.5479 0.5780 1.0
C C101 4 0.2834 0.2218 0.1276 1.0
C C102 4 0.2861 0.6152 0.0860 1.0
C C103 4 0.2883 0.2327 0.2770 1.0
C C104 4 0.2972 0.5865 0.9836 1.0
C C105 4 0.3015 0.5116 0.3641 1.0
C C106 4 0.3025 0.5425 0.6344 1.0
C C107 4 0.3028 0.7442 0.8359 1.0
C C108 4 0.3033 0.5728 0.9283 1.0
C C109 4 0.3292 0.6660 0.3570 1.0
C C110 4 0.3360 0.5521 0.0788 1.0
C C111 4 0.3429 0.2083 0.5523 1.0
C C112 4 0.3430 0.1501 0.9175 1.0
C C113 4 0.3432 0.5396 0.0284 1.0
C C114 4 0.3538 0.2321 0.6444 1.0
C C115 4 0.3724 0.0006 0.9013 1.0
C C116 4 0.3841 0.1968 0.6071 1.0
C C117 4 0.4031 0.6515 0.3938 1.0
C C118 4 0.4249 0.5694 0.4161 1.0
C C119 4 0.4483 0.7131 0.6840 1.0
C C120 4 0.4521 0.6948 0.6345 1.0
C C121 4 0.4580 0.1435 0.6252 1.0
C C122 4 0.4611 0.6761 0.2581 1.0
C C123 4 0.4703 0.7019 0.2083 1.0
C C124 4 0.4721 0.7477 0.5490 1.0
C C125 4 0.4751 0.1101 0.4502 1.0
C C126 4 0.4769 0.7403 0.1037 1.0
C C127 4 0.4783 0.5929 0.2762 1.0
C C128 4 0.4916 0.0356 0.2531 1.0
C C129 4 0.4950 0.6869 0.0220 1.0
C C130 4 0.4962 0.1582 0.3725 1.0
C C131 4 0.4995 0.6385 0.1805 1.0
N N132 4 0.0528 0.5299 0.7167 1.0
N N133 4 0.0703 0.7069 0.7311 1.0
N N134 4 0.4703 0.0944 0.3993 1.0
N N135 4 0.4795 0.0566 0.2998 1.0
O O136 4 0.0497 0.5555 0.8315 1.0
O O137 4 0.0910 0.6907 0.8544 1.0
O O138 4 0.0952 0.1191 0.4800 1.0
O O139 4 0.1730 0.1680 0.0526 1.0
O O140 4 0.1826 0.0530 0.3117 1.0
O O141 4 0.1865 0.5986 0.4934 1.0
O O142 4 0.1910 0.0536 0.7350 1.0
O O143 4 0.2204 0.5808 0.7412 1.0
O O144 4 0.2305 0.7312 0.8130 1.0
O O145 4 0.2428 0.5896 0.8880 1.0
O O146 4 0.2860 0.6242 0.1389 1.0
O O147 4 0.3095 0.0625 0.3206 1.0
O O148 4 0.3457 0.5629 0.7487 1.0
O O149 4 0.3542 0.6857 0.8423 1.0
O O150 4 0.3666 0.5457 0.9238 1.0
O O151 4 0.3982 0.0791 0.9281 1.0
O O152 4 0.4820 0.1076 0.5896 1.0
O O153 4 0.4950 0.1337 0.6753 1.0
]
|
[0.173,0.41,0.211,0.185,0.103,0.533,0.3,0.564,0.366,0.134,0.232,0.396,0.348,0.275,0.577,0.08,0.314,0.492,0.416,0.431,1.0,0.573,0.572,0.562,0.459,0.406,0.383,0.375,0.37,0.359,0.354,0.346,0.338,0.335,0.33,0.325,0.321,0.307,0.305,0.3]
|
COD
|
2012370
|
C35H41NSiTi
|
data_[Ti4Si4H164C140N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0726]
_cell_length_b [20.5090]
_cell_length_c [14.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiSiH41C35N]
_chemical_formula_sum '[Ti4 Si4 H164 C140 N4]'
_cell_volume [2932.8111]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0920 0.7271 0.6349 1.0
Si Si1 4 0.2682 0.6925 0.2984 1.0
H H2 4 0.0004 0.6286 0.2257 1.0
H H3 4 0.0235 0.6058 0.9836 1.0
H H4 4 0.0346 0.1096 0.9866 1.0
H H5 4 0.0464 0.7268 0.9684 1.0
H H6 4 0.0781 0.5063 0.7767 1.0
H H7 4 0.0920 0.5250 0.5776 1.0
H H8 4 0.1059 0.1512 0.2314 1.0
H H9 4 0.1144 0.0155 0.5614 1.0
H H10 4 0.1391 0.1580 0.3520 1.0
H H11 4 0.1465 0.0146 0.8255 1.0
H H12 4 0.1618 0.1944 0.0358 1.0
H H13 4 0.1820 0.5842 0.2480 1.0
H H14 4 0.1868 0.0766 0.9007 1.0
H H15 4 0.1919 0.6860 0.5279 1.0
H H16 4 0.2117 0.0770 0.7973 1.0
H H17 4 0.2160 0.5983 0.3670 1.0
H H18 4 0.2269 0.0668 0.1227 1.0
H H19 4 0.2577 0.1762 0.9075 1.0
H H20 4 0.2633 0.2463 0.3968 1.0
H H21 4 0.2734 0.2073 0.8096 1.0
H H22 4 0.2893 0.7139 0.0507 1.0
H H23 4 0.2958 0.2230 0.5996 1.0
H H24 4 0.3081 0.6021 0.0507 1.0
H H25 4 0.3209 0.5008 0.9317 1.0
H H26 4 0.3227 0.5803 0.3317 1.0
H H27 4 0.3304 0.6582 0.8785 1.0
H H28 4 0.3421 0.5020 0.8267 1.0
H H29 4 0.3441 0.0280 0.6257 1.0
H H30 4 0.3674 0.5972 0.1768 1.0
H H31 4 0.4067 0.6345 0.6030 1.0
H H32 4 0.4194 0.5530 0.9171 1.0
H H33 4 0.4220 0.7130 0.4730 1.0
H H34 4 0.4253 0.1190 0.3267 1.0
H H35 4 0.4335 0.1326 0.6451 1.0
H H36 4 0.4492 0.0592 0.1539 1.0
H H37 4 0.4611 0.0419 0.8560 1.0
H H38 4 0.4644 0.7449 0.8964 1.0
H H39 4 0.4803 0.2109 0.2524 1.0
H H40 4 0.4950 0.6807 0.4110 1.0
H H41 4 0.4950 0.1502 0.4428 1.0
H H42 4 0.4953 0.2490 0.3578 1.0
C C43 4 0.0045 0.6599 0.7391 1.0
C C44 4 0.0096 0.2281 0.2630 1.0
C C45 4 0.0109 0.6492 0.5080 1.0
C C46 4 0.0157 0.0910 0.7692 1.0
C C47 4 0.0294 0.2308 0.5195 1.0
C C48 4 0.0687 0.1605 0.2818 1.0
C C49 4 0.0696 0.1118 0.5417 1.0
C C50 4 0.0718 0.2036 0.0249 1.0
C C51 4 0.0827 0.2146 0.8000 1.0
C C52 4 0.0914 0.5522 0.7797 1.0
C C53 4 0.1203 0.1747 0.5505 1.0
C C54 4 0.1288 0.7442 0.2970 1.0
C C55 4 0.1351 0.6857 0.7991 1.0
C C56 4 0.1516 0.6498 0.5515 1.0
C C57 4 0.1518 0.0579 0.5690 1.0
C C58 4 0.1522 0.0623 0.8284 1.0
C C59 4 0.1831 0.5291 0.5909 1.0
C C60 4 0.2230 0.5764 0.8355 1.0
C C61 4 0.2326 0.2128 0.8587 1.0
C C62 4 0.2334 0.5903 0.5832 1.0
C C63 4 0.2422 0.6043 0.3134 1.0
C C64 4 0.2431 0.6417 0.8432 1.0
C C65 4 0.2576 0.1807 0.5908 1.0
C C66 4 0.2634 0.0258 0.1176 1.0
C C67 4 0.2877 0.0651 0.6073 1.0
C C68 4 0.3286 0.6958 0.1225 1.0
C C69 4 0.3363 0.5289 0.8818 1.0
C C70 4 0.3402 0.1269 0.6184 1.0
C C71 4 0.3636 0.6236 0.1171 1.0
C C72 4 0.3684 0.5935 0.6054 1.0
C C73 4 0.3950 0.0214 0.1367 1.0
C C74 4 0.4317 0.7136 0.4048 1.0
C C75 4 0.4477 0.5384 0.6307 1.0
C C76 4 0.4794 0.7099 0.1710 1.0
C C77 4 0.4999 0.6455 0.1249 1.0
N N78 4 0.2477 0.7159 0.1754 1.0
]
|
[0.173,0.215,0.152,0.379,0.107,0.192,0.175,0.233,0.349,0.292,0.108,0.154,0.173,0.409,0.151,0.33,0.341,0.242,0.232,0.311,1.0,0.504,0.211,0.197,0.19,0.156,0.151,0.144,0.116,0.115,0.106,0.103,0.089,0.088,0.084,0.083,0.083,0.081,0.079,0.078]
|
COD
|
2230350
|
C9H12BrNO3S
|
data_[H24C18S2Br2N2O6]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [5.9478]
_cell_length_b [9.5869]
_cell_length_c [10.7775]
_cell_angle_alpha [114.3070]
_cell_angle_beta [90.4810]
_cell_angle_gamma [97.8120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C9SBrNO3]
_chemical_formula_sum '[H24 C18 S2 Br2 N2 O6]'
_cell_volume [553.4575]
_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 0.0230 0.8457 0.4349 1.0
H H1 2 0.0585 0.4388 0.6744 1.0
H H2 2 0.0811 0.9346 0.2579 1.0
H H3 2 0.0961 0.5410 0.4353 1.0
H H4 2 0.1881 0.7529 0.9552 1.0
H H5 2 0.1917 0.4337 0.0554 1.0
H H6 2 0.2643 0.8899 0.9136 1.0
H H7 2 0.2766 0.9332 0.4736 1.0
H H8 2 0.2967 0.7208 0.8158 1.0
H H9 2 0.3516 0.2569 0.8268 1.0
H H10 2 0.4355 0.4422 0.1199 1.0
H H11 2 0.4995 0.0132 0.7588 1.0
C C12 2 0.0949 0.5532 0.3503 1.0
C C13 2 0.1752 0.8493 0.4036 1.0
C C14 2 0.1782 0.8637 0.2662 1.0
C C15 2 0.2003 0.7824 0.8803 1.0
C C16 2 0.2620 0.6932 0.3615 1.0
C C17 2 0.2877 0.4751 0.1396 1.0
C C18 2 0.3093 0.6491 0.2090 1.0
C C19 2 0.4220 0.8934 0.2355 1.0
C C20 2 0.4970 0.2380 0.8007 1.0
S S21 2 0.0701 0.2471 0.1996 1.0
Br Br22 2 0.4656 0.2924 0.5289 1.0
N N23 2 0.1814 0.4257 0.2419 1.0
O O24 2 0.0368 0.2283 0.3236 1.0
O O25 2 0.1150 0.7028 0.1708 1.0
O O26 2 0.2127 0.1560 0.1037 1.0
]
|
[0.189,0.36,0.228,0.294,0.303,0.272,0.3,0.41,0.276,0.507,0.477,0.229,0.384,0.285,0.415,0.316,0.359,0.253,0.354,0.551,1.0,0.361,0.332,0.296,0.221,0.177,0.168,0.159,0.158,0.155,0.146,0.142,0.14,0.126,0.124,0.104,0.102,0.101,0.1,0.099]
|
COD
|
2022480
|
C21H26BrNO
|
data_[H104C84Br4N4O4]
loop_
_atom_type_symbol
_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 [17.5364]
_cell_length_b [10.6593]
_cell_length_c [10.1718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C21BrNO]
_chemical_formula_sum '[H104 C84 Br4 N4 O4]'
_cell_volume [1901.2708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0187 0.6202 0.5076 1.0
H H1 4 0.0194 0.0010 0.2709 1.0
H H2 4 0.1190 0.0919 0.3917 1.0
H H3 4 0.1191 0.7108 0.6284 1.0
H H4 4 0.1518 0.0510 0.1070 1.0
H H5 4 0.1672 0.1435 0.5713 1.0
H H6 4 0.1790 0.6177 0.8479 1.0
H H7 4 0.2140 0.5764 0.9872 1.0
H H8 4 0.2267 0.7162 0.9344 1.0
H H9 4 0.2693 0.6565 0.6551 1.0
H H10 4 0.2772 0.1075 0.7017 1.0
H H11 4 0.3123 0.7431 0.2464 1.0
H H12 4 0.3133 0.0275 0.9698 0.866
H H13 4 0.3209 0.0422 0.9913 0.134
H H14 4 0.3284 0.5259 0.3254 0.866
H H15 4 0.3525 0.5591 0.0191 1.0
H H16 4 0.3592 0.6451 0.6804 1.0
H H17 4 0.3644 0.6971 0.9609 1.0
H H18 4 0.3739 0.1418 0.0665 0.134
H H19 4 0.3752 0.5283 0.2587 0.134
H H20 4 0.3772 0.1174 0.4105 1.0
H H21 4 0.3891 0.5508 0.4410 0.866
H H22 4 0.3961 0.2000 0.0590 0.866
H H23 4 0.4084 0.0098 0.0218 0.134
H H24 4 0.4096 0.5810 0.8995 1.0
H H25 4 0.4247 0.0732 0.6812 0.134
H H26 4 0.4267 0.0701 0.6858 0.866
H H27 4 0.4630 0.2277 0.4591 0.134
H H28 4 0.4634 0.5092 0.2953 0.134
H H29 4 0.4652 0.2471 0.4737 0.866
H H30 4 0.4676 0.1119 0.0277 0.866
H H31 4 0.4797 0.1815 0.7395 0.866
H H32 4 0.4871 0.2470 0.8101 0.134
H H33 4 0.4892 0.6494 0.5771 0.134
H H34 4 0.4895 0.0428 0.7975 0.866
C C35 4 0.0112 0.6978 0.5515 1.0
C C36 4 0.0117 0.0776 0.3165 1.0
C C37 4 0.0585 0.6368 0.1882 1.0
C C38 4 0.0592 0.2430 0.4569 1.0
C C39 4 0.0705 0.1315 0.3887 1.0
C C40 4 0.0708 0.7491 0.1236 1.0
C C41 4 0.1685 0.2311 0.5887 1.0
C C42 4 0.2222 0.6278 0.9088 1.0
C C43 4 0.2286 0.2211 0.1743 1.0
C C44 4 0.2335 0.0933 0.2085 1.0
C C45 4 0.2807 0.1931 0.7270 1.0
C C46 4 0.2897 0.0526 0.2990 1.0
C C47 4 0.2959 0.5858 0.8411 1.0
C C48 4 0.3105 0.6686 0.7197 1.0
C C49 4 0.3371 0.2290 0.8149 1.0
C C50 4 0.3393 0.1436 0.3490 1.0
C C51 4 0.3525 0.0095 0.9045 0.866
C C52 4 0.3615 0.6077 0.9390 1.0
C C53 4 0.3726 0.0768 0.9984 0.134
C C54 4 0.3948 0.1335 0.8682 1.0
C C55 4 0.4165 0.0332 0.7667 0.134
C C56 4 0.4345 0.1785 0.9933 0.866
C C57 4 0.4528 0.1044 0.7635 0.866
C C58 4 0.4711 0.2075 0.8923 0.134
Br Br59 4 0.1384 0.5617 0.2881 1.0
N N60 4 0.1172 0.1996 0.0357 1.0
O O61 4 0.1834 0.0101 0.1553 1.0
]
|
[0.326,0.242,0.223,0.216,0.311,0.35,0.237,0.546,0.112,0.507,0.467,0.378,0.65,0.273,0.829,0.216,0.588,0.724,0.441,0.367,1.0,0.942,0.863,0.821,0.811,0.808,0.696,0.668,0.65,0.568,0.557,0.543,0.529,0.52,0.478,0.401,0.393,0.391,0.383,0.383]
|
COD
|
2228393
|
C8H10Br2N6O2Zn
|
data_[Zn2H20C16Br4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1337]
_cell_length_b [7.8375]
_cell_length_c [12.4275]
_cell_angle_alpha [86.7460]
_cell_angle_beta [75.1990]
_cell_angle_gamma [87.4480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH10C8Br2(N3O)2]
_chemical_formula_sum '[Zn2 H20 C16 Br4 N12 O4]'
_cell_volume [670.3635]
_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 0.3692 0.1508 0.2557 1.0
H H1 2 0.0197 0.1823 0.1790 1.0
H H2 2 0.0350 0.3986 0.9047 1.0
H H3 2 0.0989 0.4579 0.5807 1.0
H H4 2 0.1169 0.6879 0.8538 1.0
H H5 2 0.2001 0.7971 0.0696 1.0
H H6 2 0.2213 0.8829 0.5519 1.0
H H7 2 0.2972 0.9054 0.6511 1.0
H H8 2 0.3155 0.4172 0.6808 1.0
H H9 2 0.4039 0.7335 0.3931 1.0
H H10 2 0.4894 0.7127 0.0976 1.0
C C11 2 0.0854 0.5712 0.1079 1.0
C C12 2 0.1275 0.4027 0.1438 1.0
C C13 2 0.2237 0.6850 0.0927 1.0
C C14 2 0.2245 0.3357 0.4495 1.0
C C15 2 0.3368 0.3733 0.6105 1.0
C C16 2 0.4408 0.4770 0.1494 1.0
C C17 2 0.4734 0.7811 0.5385 1.0
C C18 2 0.4985 0.7156 0.4323 1.0
Br Br19 2 0.1197 0.9407 0.3141 1.0
Br Br20 2 0.3497 0.0097 0.8476 1.0
N N21 2 0.0054 0.7147 0.8420 1.0
N N22 2 0.2027 0.3991 0.5522 1.0
N N23 2 0.3010 0.3575 0.1629 1.0
N N24 2 0.3118 0.8664 0.5860 1.0
N N25 2 0.3895 0.2412 0.4046 1.0
N N26 2 0.4004 0.6382 0.1109 1.0
O O27 2 0.0980 0.3597 0.3983 1.0
O O28 2 0.4019 0.5579 0.8291 1.0
]
|
[0.312,0.29,0.273,0.467,0.525,0.252,0.351,0.413,0.577,0.391,0.425,0.508,0.529,0.59,0.481,0.532,0.378,0.604,0.519,0.615,1.0,0.465,0.422,0.4,0.356,0.356,0.356,0.345,0.32,0.311,0.311,0.299,0.296,0.293,0.287,0.285,0.277,0.261,0.259,0.254]
|
COD
|
2229235
|
C28H32N4O3P2
|
data_[P8H128C112N16O12]
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 [14.2621]
_cell_length_b [15.7029]
_cell_length_c [13.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H32C28N4O3]
_chemical_formula_sum '[P8 H128 C112 N16 O12]'
_cell_volume [2713.1783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1890 0.7157 0.0236 1.0
P P1 4 0.2877 0.7351 0.2645 1.0
H H2 4 0.0211 0.7232 0.2050 1.0
H H3 4 0.0307 0.1954 0.7750 1.0
H H4 4 0.0511 0.0035 0.2212 1.0
H H5 4 0.0563 0.6286 0.5405 1.0
H H6 4 0.0791 0.0928 0.4674 1.0
H H7 4 0.0965 0.6363 0.0758 1.0
H H8 4 0.1022 0.2395 0.3673 1.0
H H9 4 0.1120 0.1739 0.5429 1.0
H H10 4 0.1132 0.0761 0.0116 1.0
H H11 4 0.1228 0.5381 0.3247 1.0
H H12 4 0.1557 0.5744 0.8800 1.0
H H13 4 0.1574 0.6963 0.3927 1.0
H H14 4 0.1902 0.0960 0.5754 1.0
H H15 4 0.1947 0.0104 0.7174 1.0
H H16 4 0.2181 0.1734 0.3133 1.0
H H17 4 0.2501 0.0979 0.1897 1.0
H H18 4 0.2563 0.2049 0.0211 1.0
H H19 4 0.2619 0.1348 0.8782 1.0
H H20 4 0.2953 0.6625 0.8742 1.0
H H21 4 0.2997 0.5896 0.6626 1.0
H H22 4 0.3375 0.2309 0.6963 1.0
H H23 4 0.3708 0.0295 0.5386 1.0
H H24 4 0.3874 0.6794 0.2005 1.0
H H25 4 0.4112 0.1086 0.4184 1.0
H H26 4 0.4168 0.5270 0.2087 1.0
H H27 4 0.4188 0.5009 0.6419 1.0
H H28 4 0.4194 0.6117 0.4385 1.0
H H29 4 0.4234 0.0873 0.8975 1.0
H H30 4 0.4356 0.2169 0.2837 1.0
H H31 4 0.4543 0.1979 0.7366 1.0
H H32 4 0.4585 0.1963 0.4753 1.0
H H33 4 0.4688 0.6310 0.0435 1.0
C C34 4 0.0011 0.6380 0.4691 1.0
C C35 4 0.0207 0.6832 0.3950 1.0
C C36 4 0.0224 0.5150 0.7652 1.0
C C37 4 0.0402 0.5932 0.9230 1.0
C C38 4 0.0415 0.2455 0.2949 1.0
C C39 4 0.0613 0.1975 0.2133 1.0
C C40 4 0.0662 0.0756 0.6064 1.0
C C41 4 0.0816 0.5049 0.2628 1.0
C C42 4 0.0846 0.5628 0.8594 1.0
C C43 4 0.1003 0.1060 0.0620 1.0
C C44 4 0.1164 0.1129 0.5422 1.0
C C45 4 0.1247 0.0248 0.6984 1.0
C C46 4 0.1622 0.1647 0.2422 1.0
C C47 4 0.1820 0.1193 0.1680 1.0
C C48 4 0.3220 0.1870 0.0296 1.0
C C49 4 0.3249 0.1444 0.9438 1.0
C C50 4 0.3668 0.5788 0.7226 1.0
C C51 4 0.3955 0.6168 0.8247 1.0
C C52 4 0.4100 0.2476 0.7194 1.0
C C53 4 0.4143 0.2038 0.1280 1.0
C C54 4 0.4213 0.1162 0.9550 1.0
C C55 4 0.4368 0.0431 0.5985 1.0
C C56 4 0.4374 0.5251 0.7102 1.0
C C57 4 0.4648 0.0084 0.7005 1.0
C C58 4 0.4739 0.1370 0.4737 1.0
C C59 4 0.4846 0.6311 0.4470 1.0
C C60 4 0.4881 0.6751 0.3619 1.0
C C61 4 0.4938 0.5984 0.9164 1.0
N N62 4 0.1037 0.6439 0.0182 1.0
N N63 4 0.1255 0.7153 0.4275 1.0
N N64 4 0.3223 0.6753 0.8323 1.0
N N65 4 0.3915 0.6922 0.2628 1.0
O O66 4 0.2162 0.7385 0.6376 1.0
O O67 4 0.2277 0.6804 0.3016 1.0
O O68 4 0.2868 0.6862 0.0232 1.0
]
|
[0.305,0.324,0.342,0.277,0.276,0.251,0.148,0.286,0.401,0.292,0.44,0.219,0.265,0.352,0.697,0.537,0.251,0.313,0.463,0.42,1.0,0.952,0.914,0.61,0.584,0.507,0.428,0.406,0.402,0.366,0.35,0.32,0.311,0.28,0.279,0.277,0.254,0.252,0.251,0.245]
|
COD
|
2007230
|
C18H33ClSi
|
data_[Si4H132C72Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8550]
_cell_length_b [16.0450]
_cell_length_c [10.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiH33C18Cl]
_chemical_formula_sum '[Si4 H132 C72 Cl4]'
_cell_volume [1831.5557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0267 0.2500 0.0282 1
H H1 8 0.0030 0.6250 0.3940 1
H H2 8 0.0190 0.6530 0.7380 1
H H3 8 0.0300 0.1100 0.0600 1
H H4 8 0.0360 0.0130 0.2500 1
H H5 8 0.0410 0.1260 0.8250 1
H H6 8 0.0820 0.0500 0.3800 1
H H7 8 0.0830 0.6690 0.2040 1
H H8 8 0.1190 0.1770 0.2900 1
H H9 8 0.1280 0.1670 0.6370 1
H H10 8 0.1720 0.5280 0.5900 1
H H11 8 0.1950 0.0000 0.0660 1
H H12 8 0.2210 0.5630 0.8010 1
H H13 8 0.2260 0.1320 0.9790 1
H H14 8 0.2290 0.6690 0.6070 1
H H15 8 0.2380 0.5270 0.2770 1
H H16 4 0.0060 0.2500 0.4930 1
H H17 4 0.1040 0.7500 0.4170 1
H H18 4 0.1420 0.2500 0.8420 1
C C19 8 0.0061 0.1719 0.7851 1
C C20 8 0.0357 0.1723 0.6437 1
C C21 8 0.0620 0.1403 0.2435 1
C C22 8 0.0807 0.1496 0.1002 1
C C23 8 0.0923 0.0523 0.2886 1
C C24 8 0.2133 0.1262 0.0669 1
C C25 8 0.2217 0.0278 0.2525 1
C C26 8 0.2448 0.0382 0.1117 1
C C27 4 0.0127 0.7500 0.4200 1
C C28 4 0.0538 0.2500 0.8525 1
Cl Cl29 4 0.1639 0.7500 0.9451 1
]
|
[0.262,0.219,0.39,0.28,0.575,0.322,0.181,0.379,0.279,0.333,0.187,0.112,0.781,0.433,0.769,0.179,0.491,0.296,0.611,0.208,1.0,0.743,0.714,0.707,0.678,0.667,0.645,0.627,0.6,0.545,0.534,0.505,0.501,0.5,0.491,0.468,0.465,0.463,0.457,0.451]
|
COD
|
2243560
|
C3H5CsO2
|
data_[Cs4H20C12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.4242]
_cell_length_b [6.2866]
_cell_length_c [21.4422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsH5C3O2]
_chemical_formula_sum '[Cs4 H20 C12 O8]'
_cell_volume [596.3757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2303 0.8501 0.8087 1.0
H H1 4 0.0325 0.8457 0.0621 0.5
H H2 4 0.0394 0.4391 0.4827 0.5
H H3 4 0.0567 0.9825 0.0011 0.5
H H4 4 0.0977 0.7065 0.4236 1.0
H H5 4 0.1506 0.0772 0.5384 0.5
H H6 4 0.1661 0.8401 0.0693 0.5
H H7 4 0.1883 0.0282 0.5150 0.5
H H8 4 0.2063 0.2719 0.0576 1.0
C C9 4 0.1090 0.1550 0.0791 1.0
C C10 4 0.1390 0.9595 0.0420 1.0
C C11 4 0.2053 0.1530 0.1451 1.0
O O12 4 0.2350 0.3283 0.1718 1.0
O O13 4 0.2420 0.9754 0.1712 1.0
]
|
[0.371,0.453,0.277,0.277,0.517,0.273,0.456,0.319,0.456,0.414,0.29,0.414,0.277,0.279,0.463,0.242,0.596,0.532,0.56,0.357,1.0,0.957,0.85,0.83,0.718,0.656,0.646,0.631,0.618,0.599,0.596,0.585,0.569,0.565,0.43,0.406,0.37,0.367,0.354,0.349]
|
COD
|
2239773
|
C53H39O9P3Ru3
|
data_[P24H312Ru24C424O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4308]
_cell_length_b [35.3969]
_cell_length_c [23.1305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H39Ru3C53O9]
_chemical_formula_sum '[P24 H312 Ru24 C424 O72]'
_cell_volume [9752.5023]
_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 0.0060 0.6353 0.1123 1.0
P P1 4 0.0733 0.1346 0.0110 1.0
P P2 4 0.3973 0.6250 0.9647 1.0
P P3 4 0.4080 0.6150 0.4937 1.0
P P4 4 0.4660 0.1362 0.8584 1.0
P P5 4 0.4705 0.1061 0.3864 1.0
H H6 4 0.0096 0.0556 0.6043 1.0
H H7 4 0.0155 0.5613 0.4818 1.0
H H8 4 0.0161 0.6610 0.2328 1.0
H H9 4 0.0170 0.1113 0.5520 1.0
H H10 4 0.0272 0.5102 0.2019 1.0
H H11 4 0.0362 0.6783 0.9168 1.0
H H12 4 0.0407 0.0632 0.7851 1.0
H H13 4 0.0554 0.0077 0.0830 1.0
H H14 4 0.0581 0.0594 0.3719 1.0
H H15 4 0.0696 0.7164 0.2943 1.0
H H16 4 0.0776 0.1182 0.8467 1.0
H H17 4 0.0784 0.1602 0.1298 1.0
H H18 4 0.0793 0.6533 0.0409 1.0
H H19 4 0.0798 0.7397 0.8992 1.0
H H20 4 0.0819 0.0044 0.8363 1.0
H H21 4 0.1026 0.5055 0.9566 1.0
H H22 4 0.1065 0.7065 0.1036 1.0
H H23 4 0.1080 0.1892 0.8171 1.0
Ru Ru24 4 0.1155 0.6414 0.5657 1.0
H H25 4 0.1319 0.2153 0.1919 1.0
H H26 4 0.1436 0.7333 0.7610 1.0
H H27 4 0.1496 0.2493 0.2986 1.0
H H28 4 0.1579 0.5315 0.7501 1.0
H H29 4 0.1630 0.7384 0.6660 1.0
H H30 4 0.1642 0.1508 0.9472 1.0
H H31 4 0.1701 0.6304 0.9454 1.0
H H32 4 0.1757 0.0015 0.9503 1.0
H H33 4 0.1779 0.6372 0.1071 1.0
Ru Ru34 4 0.1853 0.1383 0.4607 1.0
H H35 4 0.1918 0.2033 0.0090 1.0
H H36 4 0.1962 0.5948 0.7374 1.0
H H37 4 0.2006 0.5194 0.2923 1.0
H H38 4 0.2053 0.5672 0.1210 1.0
H H39 4 0.2105 0.5114 0.0694 1.0
H H40 4 0.2108 0.6262 0.2330 1.0
H H41 4 0.2115 0.0521 0.6349 1.0
H H42 4 0.2131 0.5076 0.8544 1.0
H H43 4 0.2149 0.2352 0.6626 1.0
H H44 4 0.2205 0.0324 0.7330 1.0
H H45 4 0.2264 0.0564 0.0120 1.0
H H46 4 0.2309 0.0100 0.1755 1.0
Ru Ru47 4 0.2403 0.6148 0.4996 1.0
H H48 4 0.2421 0.1415 0.8437 1.0
H H49 4 0.2466 0.2415 0.5720 1.0
H H50 4 0.2500 0.1287 0.0112 1.0
H H51 4 0.2556 0.7471 0.4067 1.0
H H52 4 0.2684 0.1187 0.1351 1.0
H H53 4 0.2933 0.5773 0.3077 1.0
H H54 4 0.2963 0.6324 0.8286 1.0
H H55 4 0.3003 0.6444 0.3654 1.0
H H56 4 0.3040 0.1067 0.6310 1.0
Ru Ru57 4 0.3052 0.1060 0.3953 1.0
H H58 4 0.3151 0.5452 0.9463 1.0
H H59 4 0.3237 0.2359 0.3040 1.0
H H60 4 0.3249 0.0669 0.8285 1.0
H H61 4 0.3283 0.6944 0.3095 1.0
H H62 4 0.3296 0.5385 0.4639 1.0
H H63 4 0.3349 0.0663 0.2029 1.0
H H64 4 0.3354 0.6086 0.0417 1.0
H H65 4 0.3375 0.7189 0.1319 1.0
Ru Ru66 4 0.3532 0.6497 0.6242 1.0
H H67 4 0.3592 0.1378 0.2596 1.0
H H68 4 0.3623 0.6677 0.0763 1.0
H H69 4 0.3654 0.0136 0.9147 1.0
H H70 4 0.3830 0.5422 0.2451 1.0
H H71 4 0.3896 0.5725 0.0256 1.0
H H72 4 0.3902 0.1867 0.2033 1.0
H H73 4 0.3911 0.7051 0.9368 1.0
H H74 4 0.3917 0.0295 0.3582 1.0
H H75 4 0.3993 0.1169 0.9316 1.0
H H76 4 0.4046 0.2291 0.0245 1.0
H H77 4 0.4065 0.5933 0.1892 1.0
H H78 4 0.4117 0.1408 0.7259 1.0
H H79 4 0.4158 0.0490 0.1200 1.0
H H80 4 0.4185 0.5218 0.8036 1.0
Ru Ru81 4 0.4239 0.1401 0.5197 1.0
H H82 4 0.4286 0.1774 0.9688 1.0
H H83 4 0.4511 0.1010 0.0702 1.0
H H84 4 0.4572 0.0821 0.9149 1.0
H H85 4 0.4592 0.7282 0.2419 1.0
H H86 4 0.4593 0.2169 0.8324 1.0
H H87 4 0.4682 0.0156 0.7480 1.0
H H88 4 0.4751 0.7371 0.3638 1.0
H H89 4 0.4925 0.0083 0.8722 1.0
C C90 4 0.0134 0.5632 0.1645 1.0
C C91 4 0.0307 0.5913 0.9728 1.0
C C92 4 0.0339 0.5579 0.9416 1.0
C C93 4 0.0459 0.6814 0.2190 1.0
C C94 4 0.0566 0.0622 0.0550 1.0
C C95 4 0.0568 0.6778 0.1622 1.0
C C96 4 0.0639 0.5340 0.2085 1.0
C C97 4 0.0667 0.5978 0.1734 1.0
C C98 4 0.0751 0.0617 0.8313 1.0
C C99 4 0.0777 0.7143 0.2557 1.0
C C100 4 0.0961 0.5955 0.0394 1.0
C C101 4 0.0981 0.0303 0.0939 1.0
C C102 4 0.0985 0.0945 0.8681 1.0
C C103 4 0.0989 0.6581 0.6376 1.0
C C104 4 0.0997 0.6327 0.0733 1.0
C C105 4 0.0997 0.7083 0.1426 1.0
C C106 4 0.1007 0.5283 0.9777 1.0
C C107 4 0.1014 0.0270 0.8614 1.0
C C108 4 0.1085 0.6838 0.9211 1.0
C C109 4 0.1123 0.1802 0.1177 1.0
C C110 4 0.1149 0.6935 0.5383 1.0
C C111 4 0.1193 0.0956 0.0692 1.0
C C112 4 0.1214 0.7442 0.2359 1.0
C C113 4 0.1255 0.5898 0.5957 1.0
C C114 4 0.1293 0.1760 0.0627 1.0
C C115 4 0.1328 0.7412 0.1795 1.0
C C116 4 0.1341 0.7202 0.9102 1.0
C C117 4 0.1441 0.2129 0.1547 1.0
C C118 4 0.1478 0.5894 0.4208 1.0
C C119 4 0.1526 0.0933 0.9362 1.0
C C120 4 0.1568 0.0253 0.9291 1.0
C C121 4 0.1618 0.5651 0.0750 1.0
C C122 4 0.1648 0.5318 0.0446 1.0
C C123 4 0.1670 0.5393 0.2618 1.0
C C124 4 0.1692 0.1573 0.5315 1.0
C C125 4 0.1720 0.1288 0.9754 1.0
C C126 4 0.1726 0.6028 0.2269 1.0
C C127 4 0.1795 0.2056 0.0461 1.0
C C128 4 0.1795 0.1948 0.8203 1.0
C C129 4 0.1848 0.0580 0.9659 1.0
C C130 4 0.1864 0.6617 0.4526 1.0
C C131 4 0.1884 0.6553 0.9384 1.0
C C132 4 0.1922 0.1903 0.4354 1.0
C C133 4 0.1927 0.0869 0.4896 1.0
C C134 4 0.1936 0.2422 0.1375 1.0
C C135 4 0.1970 0.5471 0.7872 1.0
C C136 4 0.2023 0.0318 0.1488 1.0
C C137 4 0.2040 0.2312 0.8090 1.0
C C138 4 0.2099 0.0791 0.3184 1.0
C C139 4 0.2119 0.2386 0.0836 1.0
C C140 4 0.2207 0.5846 0.7798 1.0
C C141 4 0.2219 0.5737 0.2711 1.0
C C142 4 0.2244 0.0964 0.1248 1.0
C C143 4 0.2309 0.5329 0.8491 1.0
C C144 4 0.2386 0.7281 0.9153 1.0
C C145 4 0.2495 0.1522 0.3475 1.0
C C146 4 0.2540 0.0662 0.6736 1.0
C C147 4 0.2595 0.1665 0.8363 1.0
C C148 4 0.2597 0.0545 0.7317 1.0
C C149 4 0.2647 0.0651 0.1647 1.0
C C150 4 0.2762 0.5686 0.5495 1.0
C C151 4 0.2800 0.6069 0.8341 1.0
C C152 4 0.2911 0.5554 0.9039 1.0
C C153 4 0.2953 0.6632 0.9454 1.0
C C154 4 0.3076 0.2392 0.8128 1.0
C C155 4 0.3096 0.0984 0.6714 1.0
C C156 4 0.3162 0.5927 0.8967 1.0
C C157 4 0.3192 0.6996 0.9331 1.0
C C158 4 0.3229 0.0748 0.7887 1.0
C C159 4 0.3435 0.0600 0.4460 1.0
C C160 4 0.3448 0.6927 0.5707 1.0
C C161 4 0.3585 0.6039 0.6716 1.0
C C162 4 0.3613 0.6613 0.3878 1.0
C C163 4 0.3651 0.1744 0.8417 1.0
C C164 4 0.3696 0.6812 0.6949 1.0
C C165 4 0.3737 0.1186 0.7279 1.0
C C166 4 0.3773 0.6912 0.3546 1.0
C C167 4 0.3811 0.5408 0.4465 1.0
C C168 4 0.3828 0.1065 0.7880 1.0
C C169 4 0.3880 0.2111 0.8294 1.0
C C170 4 0.3983 0.7020 0.1542 1.0
C C171 4 0.4001 0.5999 0.0357 1.0
C C172 4 0.4023 0.5097 0.4174 1.0
C C173 4 0.4136 0.6716 0.1209 1.0
C C174 4 0.4183 0.1827 0.4658 1.0
C C175 4 0.4224 0.1538 0.2817 1.0
C C176 4 0.4283 0.5395 0.2237 1.0
C C177 4 0.4295 0.0943 0.5670 1.0
C C178 4 0.4335 0.5752 0.4509 1.0
C C179 4 0.4346 0.6555 0.4544 1.0
C C180 4 0.4381 0.0322 0.3375 1.0
C C181 4 0.4397 0.1831 0.2484 1.0
C C182 4 0.4428 0.5700 0.1907 1.0
C C183 4 0.4436 0.1714 0.5908 1.0
C C184 4 0.4539 0.0016 0.3049 1.0
C C185 4 0.4636 0.2116 0.0470 1.0
C C186 4 0.4645 0.7165 0.3868 1.0
C C187 4 0.4658 0.1092 0.9266 1.0
C C188 4 0.4678 0.0469 0.1030 1.0
C C189 4 0.4706 0.7076 0.2193 1.0
C C190 4 0.4778 0.5129 0.3924 1.0
C C191 4 0.4785 0.1809 0.0137 1.0
C C192 4 0.4790 0.5053 0.2257 1.0
C C193 4 0.4893 0.0778 0.0736 1.0
C C194 4 0.4899 0.0669 0.3402 1.0
C C195 4 0.4965 0.1469 0.3476 1.0
O O196 4 0.0920 0.6674 0.6834 1.0
O O197 4 0.0958 0.5741 0.3721 1.0
O O198 4 0.1076 0.7246 0.5249 1.0
O O199 4 0.1256 0.5605 0.6165 1.0
O O200 4 0.1527 0.6869 0.4182 1.0
O O201 4 0.1565 0.0622 0.2721 1.0
O O202 4 0.1593 0.1692 0.5748 1.0
O O203 4 0.1899 0.2218 0.4242 1.0
O O204 4 0.1911 0.0574 0.5099 1.0
O O205 4 0.2142 0.1773 0.3121 1.0
O O206 4 0.2959 0.5394 0.5739 1.0
O O207 4 0.3496 0.7195 0.5441 1.0
O O208 4 0.3653 0.0310 0.4708 1.0
O O209 4 0.3710 0.5781 0.7032 1.0
O O210 4 0.3748 0.7009 0.7349 1.0
O O211 4 0.4242 0.2086 0.4385 1.0
O O212 4 0.4417 0.0681 0.5984 1.0
O O213 4 0.4493 0.1909 0.6317 1.0
]
|
[0.192,0.451,0.055,0.296,0.2,0.128,0.263,0.672,0.692,0.303,0.375,0.519,0.179,0.375,0.455,0.36,0.309,0.784,0.902,0.561,1.0,0.551,0.423,0.422,0.38,0.313,0.3,0.284,0.279,0.27,0.267,0.262,0.246,0.225,0.224,0.22,0.218,0.213,0.212,0.204]
|
COD
|
4120322
|
Au16Ba8P30
|
data_[Ba32P120Au64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.6362]
_cell_length_b [10.4655]
_cell_length_c [28.9836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ba4P15Au8]
_chemical_formula_sum '[Ba32 P120 Au64]'
_cell_volume [4439.5673]
_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
[
Ba Ba0 8 0.1243 0.4915 0.1873 1.0
Ba Ba1 8 0.1246 0.0085 0.0605 1.0
Ba Ba2 8 0.2486 0.2540 0.3763 1.0
Ba Ba3 4 0.0000 0.0062 0.2500 1.0
Ba Ba4 4 0.0000 0.5000 0.0000 1.0
P P5 8 0.0010 0.3207 0.5951 1.0
P P6 8 0.0050 0.1918 0.1603 1.0
P P7 8 0.0137 0.1908 0.8402 1.0
P P8 8 0.0537 0.3081 0.2791 1.0
P P9 8 0.0623 0.1963 0.4696 1.0
P P10 8 0.0661 0.2926 0.7830 1.0
P P11 8 0.0969 0.4955 0.8937 1.0
P P12 8 0.1237 0.0185 0.4414 1.0
P P13 8 0.1523 0.1248 0.1694 1.0
P P14 8 0.1528 0.3690 0.0769 1.0
P P15 8 0.1822 0.1830 0.7570 1.0
P P16 8 0.1835 0.3084 0.0020 1.0
P P17 8 0.1881 0.3206 0.5002 1.0
P P18 8 0.2132 0.0106 0.2961 1.0
P P19 8 0.2481 0.2597 0.1243 1.0
Au Au20 8 0.0020 0.3196 0.0935 1.0
Au Au21 8 0.0522 0.1841 0.9688 1.0
Au Au22 8 0.0986 0.0037 0.3579 1.0
Au Au23 8 0.1201 0.4955 0.8105 1.0
Au Au24 8 0.1523 0.1190 0.6724 1.0
Au Au25 8 0.1612 0.3845 0.5794 1.0
Au Au26 8 0.1858 0.1889 0.2496 1.0
Au Au27 8 0.2164 0.4900 0.9531 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
|
2223285
|
C15H15N3O4
|
data_[H60C60N12O16]
loop_
_atom_type_symbol
_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 [6.9768]
_cell_length_b [12.2103]
_cell_length_c [17.9911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15N3O4]
_chemical_formula_sum '[H60 C60 N12 O16]'
_cell_volume [1464.0212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0078 0.1533 0.8775 1.0
H H1 4 0.0207 0.1828 0.4471 1.0
H H2 4 0.0547 0.1879 0.3648 1.0
H H3 4 0.1471 0.6155 0.3131 1.0
H H4 4 0.1476 0.7100 0.7659 1.0
H H5 4 0.1594 0.6626 0.1280 1.0
H H6 4 0.2385 0.5125 0.8137 1.0
H H7 4 0.2411 0.2264 0.5665 1.0
H H8 4 0.2494 0.5854 0.5570 1.0
H H9 4 0.2551 0.0530 0.6175 1.0
H H10 4 0.2834 0.0191 0.1602 1.0
H H11 4 0.3241 0.0290 0.7496 1.0
H H12 4 0.3642 0.5943 0.9745 1.0
H H13 4 0.3731 0.7347 0.5282 1.0
H H14 4 0.3734 0.1786 0.8306 1.0
C C15 4 0.0379 0.7034 0.1063 1.0
C C16 4 0.1912 0.6736 0.3473 1.0
C C17 4 0.1923 0.7215 0.8194 1.0
C C18 4 0.2507 0.5407 0.4541 1.0
C C19 4 0.2559 0.6558 0.4263 1.0
C C20 4 0.2647 0.2177 0.6198 1.0
C C21 4 0.2753 0.1135 0.6503 1.0
C C22 4 0.2773 0.0820 0.1305 1.0
C C23 4 0.2882 0.1907 0.1665 1.0
C C24 4 0.3156 0.0993 0.7289 1.0
C C25 4 0.3196 0.6538 0.9417 1.0
C C26 4 0.3245 0.7440 0.4746 1.0
C C27 4 0.3270 0.2057 0.2472 1.0
C C28 4 0.3434 0.1888 0.7772 1.0
C C29 4 0.3466 0.1154 0.3051 1.0
N N30 4 0.2525 0.5291 0.5287 1.0
N N31 4 0.2547 0.6362 0.8659 1.0
N N32 4 0.2594 0.0747 0.0587 1.0
O O33 4 0.0807 0.6868 0.6106 1.0
O O34 4 0.2210 0.0345 0.2798 1.0
O O35 4 0.2463 0.0364 0.9106 1.0
O O36 4 0.4652 0.1192 0.3692 1.0
]
|
[0.297,0.227,0.434,0.308,0.19,0.23,0.334,0.297,0.586,0.612,0.592,0.285,0.489,0.307,0.585,0.33,0.493,0.099,0.247,0.249,1.0,0.189,0.133,0.122,0.12,0.108,0.107,0.096,0.091,0.089,0.088,0.083,0.083,0.083,0.081,0.078,0.077,0.076,0.072,0.072]
|
COD
|
2022154
|
C24H19NO3
|
data_[H76C96N4O12]
loop_
_atom_type_symbol
_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 [4.9743]
_cell_length_b [29.1957]
_cell_length_c [12.4932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1003]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C24NO3]
_chemical_formula_sum '[H76 C96 N4 O12]'
_cell_volume [1774.0464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.1328 0.6499 1.0
H H1 4 0.0354 0.0120 0.3733 1.0
H H2 4 0.0502 0.5319 0.3971 1.0
H H3 4 0.0856 0.5571 0.2869 1.0
H H4 4 0.1236 0.6845 0.2702 1.0
H H5 4 0.1285 0.2411 0.9308 1.0
H H6 4 0.1387 0.6877 0.0841 1.0
H H7 4 0.1974 0.6214 0.7013 1.0
H H8 4 0.2466 0.0934 0.3710 1.0
H H9 4 0.2930 0.5460 0.9768 1.0
H H10 4 0.2991 0.0674 0.7676 1.0
H H11 4 0.3395 0.2475 0.2833 1.0
H H12 4 0.3513 0.7320 0.8205 1.0
H H13 4 0.3715 0.0850 0.5928 1.0
H H14 4 0.4067 0.2373 0.1107 1.0
H H15 4 0.4142 0.7307 0.9514 1.0
H H16 4 0.4379 0.5106 0.6281 1.0
H H17 4 0.4409 0.6225 0.5819 1.0
H H18 4 0.4544 0.6441 0.0148 1.0
C C19 4 0.0348 0.1547 0.7076 1.0
C C20 4 0.0510 0.0446 0.1735 1.0
C C21 4 0.0530 0.6800 0.6187 1.0
C C22 4 0.0883 0.6479 0.7041 1.0
C C23 4 0.1060 0.2188 0.8740 1.0
C C24 4 0.1634 0.6741 0.5179 1.0
C C25 4 0.1700 0.5042 0.8444 1.0
C C26 4 0.1972 0.1934 0.7028 1.0
C C27 4 0.2119 0.0066 0.2407 1.0
C C28 4 0.2316 0.2259 0.7864 1.0
C C29 4 0.2505 0.6660 0.2422 1.0
C C30 4 0.2611 0.6680 0.1316 1.0
C C31 4 0.3095 0.0876 0.0542 1.0
C C32 4 0.3239 0.5385 0.9063 1.0
C C33 4 0.3714 0.6380 0.5150 1.0
C C34 4 0.3736 0.1117 0.3427 1.0
C C35 4 0.3880 0.1095 0.2336 1.0
C C36 4 0.4095 0.5175 0.6992 1.0
C C37 4 0.4283 0.6367 0.3112 1.0
C C38 4 0.4349 0.0513 0.7391 1.0
C C39 4 0.4480 0.6417 0.0901 1.0
C C40 4 0.4726 0.6249 0.4278 1.0
C C41 4 0.4781 0.0619 0.6352 1.0
C C42 4 0.4963 0.7334 0.8869 1.0
N N43 4 0.2313 0.0814 0.1524 1.0
O O44 4 0.0836 0.6994 0.4391 1.0
O O45 4 0.2198 0.0664 0.9702 1.0
O O46 4 0.3127 0.1965 0.6137 1.0
]
|
[0.356,0.503,0.293,0.495,0.584,0.423,0.427,0.757,0.575,0.414,0.414,0.752,0.667,0.067,0.76,0.581,0.227,0.231,0.499,0.187,1.0,0.738,0.691,0.602,0.593,0.569,0.458,0.372,0.323,0.308,0.293,0.285,0.276,0.258,0.253,0.249,0.242,0.231,0.21,0.207]
|
COD
|
1559093
|
C20H14N6
|
data_[H56C80N24]
loop_
_atom_type_symbol
_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 [8.4636]
_cell_length_b [9.8402]
_cell_length_c [22.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10N3]
_chemical_formula_sum '[H56 C80 N24]'
_cell_volume [1818.1327]
_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 0.0194 0.0716 0.6385 1.0
H H1 4 0.0269 0.7412 0.2460 1.0
H H2 4 0.0857 0.0108 0.3267 1.0
H H3 4 0.1117 0.0332 0.3971 1.0
H H4 4 0.1763 0.0193 0.5301 1.0
H H5 4 0.1859 0.1879 0.8874 1.0
H H6 4 0.2583 0.2077 0.9558 1.0
H H7 4 0.2817 0.6688 0.3846 1.0
H H8 4 0.2885 0.1871 0.1532 1.0
H H9 4 0.3251 0.6050 0.1119 1.0
H H10 4 0.3988 0.0545 0.3454 1.0
H H11 4 0.4276 0.1452 0.8195 1.0
H H12 4 0.4398 0.7315 0.9727 1.0
H H13 4 0.4919 0.2154 0.7327 1.0
C C14 4 0.0203 0.5233 0.3779 1.0
C C15 4 0.0324 0.6487 0.3541 1.0
C C16 4 0.0788 0.2490 0.2497 1.0
C C17 4 0.0866 0.5326 0.8647 1.0
C C18 4 0.1064 0.2051 0.1951 1.0
C C19 4 0.1133 0.6630 0.4944 1.0
C C20 4 0.1138 0.5665 0.6500 1.0
C C21 4 0.1460 0.0346 0.9317 1.0
C C22 4 0.1878 0.7227 0.3737 1.0
C C23 4 0.1916 0.5391 0.4860 1.0
C C24 4 0.2145 0.6427 0.8783 1.0
C C25 4 0.2645 0.2170 0.1886 1.0
C C26 4 0.2873 0.0386 0.5463 1.0
C C27 4 0.3234 0.0043 0.0364 1.0
C C28 4 0.3459 0.1846 0.7882 1.0
C C29 4 0.3753 0.5356 0.0958 1.0
C C30 4 0.3855 0.2258 0.7361 1.0
C C31 4 0.3883 0.5986 0.9035 1.0
C C32 4 0.4605 0.0054 0.3788 1.0
C C33 4 0.4876 0.6640 0.9546 1.0
N N34 4 0.0541 0.7365 0.0026 1.0
N N35 4 0.1954 0.1984 0.7961 1.0
N N36 4 0.2029 0.1564 0.9249 1.0
N N37 4 0.2160 0.6409 0.6723 1.0
N N38 4 0.3537 0.1370 0.5203 1.0
N N39 4 0.4304 0.0355 0.0770 1.0
]
|
[0.285,0.347,0.228,0.372,0.22,0.27,0.282,0.332,0.357,0.157,0.386,0.264,0.326,0.316,0.489,0.14,0.324,0.386,0.371,0.317,1.0,0.919,0.673,0.637,0.621,0.545,0.536,0.535,0.442,0.392,0.383,0.356,0.287,0.281,0.255,0.245,0.239,0.234,0.23,0.225]
|
COD
|
2012681
|
C3H6NSb
|
data_[Sb8H48C24N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3130]
_cell_length_b [6.1750]
_cell_length_c [16.7010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbH6C3N]
_chemical_formula_sum '[Sb8 H48 C24 N8]'
_cell_volume [1098.5939]
_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
[
Sb Sb0 8 0.1672 0.0788 0.0705 1.0
H H1 8 0.0044 0.0894 0.1544 1.0
H H2 8 0.0860 0.4511 0.8853 1.0
H H3 8 0.1169 0.2421 0.8392 1.0
H H4 8 0.1177 0.2490 0.2023 1.0
H H5 8 0.1217 0.4782 0.8009 1.0
H H6 8 0.1335 0.0068 0.7177 1.0
C C7 8 0.0959 0.1064 0.1757 1.0
C C8 8 0.1378 0.3945 0.8533 1.0
C C9 8 0.1775 0.2804 0.5854 1.0
N N10 8 0.1786 0.4601 0.5891 1.0
]
|
[0.373,0.489,0.783,0.415,0.587,0.821,0.65,0.4,0.38,0.513,0.669,0.783,0.884,0.346,0.822,0.184,0.834,0.588,0.473,0.125,1.0,0.833,0.554,0.516,0.465,0.411,0.402,0.398,0.354,0.331,0.274,0.27,0.266,0.257,0.249,0.244,0.239,0.234,0.232,0.227]
|
COD
|
2311096
|
C16H18O5
|
data_[H72C64O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0150]
_cell_length_b [10.0150]
_cell_length_c [17.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C16O5]
_chemical_formula_sum '[H72 C64 O20]'
_cell_volume [1421.0238]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0095 0.4250 0.8358 1.0
H H1 4 0.0183 0.0310 0.6005 1.0
H H2 4 0.0184 0.4500 0.6558 1.0
H H3 4 0.0224 0.2548 0.9308 1.0
H H4 4 0.0457 0.5794 0.4259 1.0
H H5 4 0.0516 0.4921 0.3524 1.0
H H6 4 0.0730 0.6720 0.2390 1.0
H H7 4 0.0780 0.4253 0.4316 1.0
H H8 4 0.1089 0.8537 0.4632 1.0
H H9 4 0.1241 0.1817 0.3982 1.0
H H10 4 0.1597 0.2693 0.7349 1.0
H H11 4 0.1690 0.3581 0.9374 1.0
H H12 4 0.1893 0.8869 0.1157 1.0
H H13 4 0.1910 0.5860 0.7240 1.0
H H14 4 0.2047 0.7638 0.8691 1.0
H H15 4 0.2073 0.4587 0.0565 1.0
H H16 4 0.2431 0.1636 0.0943 1.0
H H17 4 0.2433 0.0944 0.1734 1.0
C C18 4 0.0025 0.8784 0.4788 1.0
C C19 4 0.0191 0.4938 0.4046 1.0
C C20 4 0.0394 0.9390 0.6147 1.0
C C21 4 0.0441 0.4822 0.1472 1.0
C C22 4 0.0449 0.1101 0.7859 1.0
C C23 4 0.0490 0.3471 0.9422 1.0
C C24 4 0.0724 0.0014 0.8292 1.0
C C25 4 0.0980 0.4408 0.0710 1.0
C C26 4 0.1326 0.9505 0.3308 1.0
C C27 4 0.1619 0.9702 0.0894 1.0
C C28 4 0.1643 0.8390 0.2860 1.0
C C29 4 0.1790 0.1935 0.7639 1.0
C C30 4 0.1900 0.8379 0.9764 1.0
C C31 4 0.2287 0.9183 0.6206 1.0
C C32 4 0.2308 0.9633 0.8522 1.0
C C33 4 0.2430 0.1634 0.3963 1.0
O O34 4 0.0304 0.7619 0.2679 1.0
O O35 4 0.1117 0.6509 0.7373 1.0
O O36 4 0.1290 0.7401 0.0056 1.0
O O37 4 0.1378 0.5333 0.1916 1.0
O O38 4 0.2059 0.9563 0.0097 1.0
]
|
[0.244,0.259,0.157,0.407,0.549,0.298,0.271,0.197,0.656,0.23,0.392,0.317,0.351,0.343,0.647,0.453,0.148,0.207,0.644,0.592,1.0,0.449,0.381,0.297,0.285,0.274,0.273,0.253,0.248,0.205,0.201,0.196,0.193,0.173,0.169,0.168,0.16,0.118,0.117,0.112]
|
COD
|
2014079
|
C21H24O6
|
data_[H96C84O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4796]
_cell_length_b [16.0587]
_cell_length_c [17.9680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C7O2]
_chemical_formula_sum '[H96 C84 O24]'
_cell_volume [1869.6414]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0011 0.7228 0.0503 1.0
H H1 4 0.0262 0.6820 0.5298 1.0
H H2 4 0.0268 0.4295 0.5102 1.0
H H3 4 0.0314 0.2837 0.2524 1.0
H H4 4 0.0318 0.5932 0.8172 1.0
H H5 4 0.0471 0.3329 0.5308 1.0
H H6 4 0.0573 0.0380 0.1215 1.0
H H7 4 0.0600 0.1080 0.6012 1.0
H H8 4 0.0610 0.9245 0.5073 1.0
H H9 4 0.0671 0.5349 0.6502 1.0
H H10 4 0.0688 0.7585 0.3257 1.0
H H11 4 0.0737 0.4713 0.3322 1.0
H H12 4 0.0782 0.1005 0.3840 1.0
H H13 4 0.0917 0.8611 0.0384 1.0
H H14 4 0.0995 0.0981 0.9863 1.0
H H15 4 0.1220 0.1684 0.7829 1.0
H H16 4 0.1247 0.0141 0.2045 1.0
H H17 4 0.1465 0.9032 0.8015 1.0
H H18 4 0.1804 0.7624 0.6740 1.0
H H19 4 0.2113 0.1751 0.9466 1.0
H H20 4 0.2334 0.4705 0.0979 1.0
H H21 4 0.2341 0.5159 0.1772 1.0
H H22 4 0.2359 0.4683 0.9296 1.0
H H23 4 0.2420 0.3166 0.7125 1.0
C C24 4 0.0068 0.8838 0.3176 1.0
C C25 4 0.0070 0.0227 0.1711 1.0
C C26 4 0.0258 0.9003 0.5539 1.0
C C27 4 0.0341 0.3729 0.4899 1.0
C C28 4 0.0401 0.1340 0.6506 1.0
C C29 4 0.0496 0.7835 0.8179 1.0
C C30 4 0.0707 0.8008 0.2856 1.0
C C31 4 0.0809 0.3289 0.8089 1.0
C C32 4 0.0930 0.7106 0.8577 1.0
C C33 4 0.0950 0.8044 0.6530 1.0
C C34 4 0.1086 0.1590 0.9840 1.0
C C35 4 0.1131 0.2213 0.4166 1.0
C C36 4 0.1343 0.2864 0.7352 1.0
C C37 4 0.1503 0.8394 0.5850 1.0
C C38 4 0.1515 0.4261 0.9085 1.0
C C39 4 0.1604 0.1489 0.3771 1.0
C C40 4 0.1749 0.8535 0.8283 1.0
C C41 4 0.2067 0.3908 0.8404 1.0
C C42 4 0.2166 0.1978 0.7505 1.0
C C43 4 0.2182 0.5330 0.6495 1.0
C C44 4 0.2373 0.2911 0.4063 1.0
O O45 4 0.1199 0.5880 0.3004 1.0
O O46 4 0.1210 0.9354 0.3436 1.0
O O47 4 0.1684 0.1906 0.0548 1.0
O O48 4 0.2001 0.3922 0.1838 1.0
O O49 4 0.2090 0.3662 0.4421 1.0
O O50 4 0.2364 0.1526 0.6821 1.0
]
|
[0.245,0.291,0.247,0.372,0.295,0.501,0.224,0.531,0.175,0.363,0.295,0.197,0.187,0.412,0.246,0.205,0.315,0.332,0.539,0.275,1.0,0.75,0.639,0.561,0.524,0.512,0.428,0.369,0.338,0.332,0.324,0.309,0.292,0.291,0.282,0.276,0.274,0.211,0.207,0.201]
|
COD
|
2103438
|
C28H48FeN2O4
|
data_[Fe1H48C28N2O4]
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 [P-1]
_cell_length_a [6.3490]
_cell_length_b [9.6089]
_cell_length_c [12.1674]
_cell_angle_alpha [98.7380]
_cell_angle_beta [100.3800]
_cell_angle_gamma [91.2290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH48C28(NO2)2]
_chemical_formula_sum '[Fe1 H48 C28 N2 O4]'
_cell_volume [720.7623]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0039 0.1312 0.3359 1.0
H H2 2 0.0545 0.1368 0.1476 1.0
H H3 2 0.0616 0.3219 0.8925 1.0
H H4 2 0.0786 0.0109 0.8940 1.0
H H5 2 0.1271 0.8685 0.4257 1.0
H H6 2 0.1324 0.0154 0.7052 1.0
H H7 2 0.1374 0.5605 0.5838 1.0
H H8 2 0.1416 0.4107 0.8054 1.0
H H9 2 0.1773 0.8775 0.2443 1.0
H H10 2 0.1932 0.4694 0.9382 1.0
H H11 2 0.2119 0.3725 0.3173 1.0
H H12 2 0.2228 0.7506 0.9952 1.0
H H13 2 0.2503 0.0051 0.4689 1.0
H H14 2 0.2539 0.7565 0.8049 1.0
H H15 2 0.2975 0.6341 0.3343 1.0
H H16 2 0.3123 0.0238 0.2904 1.0
H H17 2 0.3393 0.2018 0.0214 1.0
H H18 2 0.3544 0.8993 0.0334 1.0
H H19 2 0.3607 0.8794 0.4252 1.0
H H20 2 0.3680 0.2238 0.8331 1.0
H H21 2 0.3875 0.9040 0.8425 1.0
H H22 2 0.4417 0.7459 0.6296 1.0
H H23 2 0.4697 0.3496 0.0661 1.0
H H24 2 0.4997 0.3714 0.8777 1.0
C C25 2 0.0118 0.9575 0.7189 1.0
C C26 2 0.0650 0.9224 0.8390 1.0
C C27 2 0.1770 0.3844 0.8810 1.0
C C28 2 0.1906 0.9643 0.3010 1.0
C C29 2 0.2524 0.2723 0.5849 1.0
C C30 2 0.2704 0.8456 0.8592 1.0
C C31 2 0.2852 0.5445 0.6052 1.0
C C32 2 0.3375 0.8109 0.9782 1.0
C C33 2 0.3506 0.4183 0.3394 1.0
C C34 2 0.3756 0.4107 0.6167 1.0
C C35 2 0.3851 0.3087 0.8919 1.0
C C36 2 0.3985 0.5645 0.3487 1.0
C C37 2 0.4543 0.2645 0.0076 1.0
C C38 2 0.4554 0.6480 0.6314 1.0
N N39 2 0.2366 0.9256 0.4164 1.0
O O40 2 0.0527 0.2735 0.5641 1.0
O O41 2 0.3570 0.1605 0.5800 1.0
]
|
[0.287,0.271,0.388,0.595,0.442,0.36,0.449,0.526,0.193,0.571,0.53,0.594,0.78,0.281,0.553,0.686,0.5,0.588,0.432,0.602,1.0,0.743,0.735,0.683,0.61,0.553,0.525,0.516,0.51,0.502,0.487,0.442,0.41,0.399,0.377,0.361,0.355,0.351,0.348,0.337]
|
COD
|
2018824
|
C10H14
|
data_[H28C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0919]
_cell_length_b [6.0956]
_cell_length_c [8.9673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C5]
_chemical_formula_sum '[H28 C20]'
_cell_volume [450.4618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0383 0.2062 0.5823 1.0
H H1 4 0.0762 0.2127 0.2608 1.0
H H2 4 0.1756 0.0929 0.7344 1.0
H H3 4 0.1833 0.5175 0.6285 1.0
H H4 4 0.2820 0.7370 0.8650 1.0
H H5 4 0.2885 0.1775 0.1136 1.0
H H6 4 0.4900 0.6830 0.6260 1.0
C C7 4 0.1226 0.2297 0.6906 1.0
C C8 4 0.2400 0.1153 0.1818 1.0
C C9 4 0.3709 0.6352 0.9272 1.0
C C10 4 0.3737 0.0551 0.3468 1.0
C C11 4 0.4944 0.6892 0.0757 1.0
]
|
[0.407,0.26,0.353,0.161,0.348,0.386,0.29,0.202,0.29,0.742,0.203,0.456,0.517,0.594,0.243,0.444,0.456,0.355,0.407,0.488,1.0,0.571,0.511,0.283,0.222,0.213,0.172,0.152,0.147,0.137,0.137,0.124,0.12,0.097,0.088,0.084,0.077,0.076,0.075,0.068]
|
COD
|
2237491
|
C18H13AgN2O2
|
data_[Ag4H52C72N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2320]
_cell_length_b [10.4857]
_cell_length_c [18.9398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgH13C18(NO)2]
_chemical_formula_sum '[Ag4 H52 C72 N8 O8]'
_cell_volume [1436.2539]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1206 0.3509 0.3982 1.0
H H1 4 0.0083 0.4813 0.1227 1.0
H H2 4 0.0097 0.1209 0.4714 1.0
H H3 4 0.0325 0.6407 0.3352 1.0
H H4 4 0.0460 0.7359 0.6211 1.0
H H5 4 0.0472 0.5365 0.8051 1.0
H H6 4 0.0574 0.7804 0.2404 1.0
H H7 4 0.0682 0.2137 0.5821 1.0
H H8 4 0.1851 0.4182 0.9598 1.0
H H9 4 0.1996 0.2703 0.0497 1.0
H H10 4 0.2247 0.4904 0.2240 1.0
H H11 4 0.2258 0.0172 0.1538 1.0
H H12 4 0.2295 0.8474 0.3502 1.0
H H13 4 0.2480 0.3592 0.6350 1.0
C C14 4 0.0067 0.8007 0.8421 1.0
C C15 4 0.0315 0.4786 0.7684 1.0
C C16 4 0.0503 0.2328 0.2545 1.0
C C17 4 0.0513 0.6781 0.5839 1.0
C C18 4 0.0635 0.1477 0.1973 1.0
C C19 4 0.0833 0.0077 0.9863 1.0
C C20 4 0.0976 0.0959 0.9287 1.0
C C21 4 0.0987 0.9832 0.4045 1.0
C C22 4 0.1101 0.0685 0.4613 1.0
C C23 4 0.1343 0.9092 0.7374 1.0
C C24 4 0.1502 0.3711 0.6662 1.0
C C25 4 0.1564 0.8192 0.7933 1.0
C C26 4 0.1679 0.4612 0.7207 1.0
C C27 4 0.2025 0.6738 0.5422 1.0
C C28 4 0.2095 0.5843 0.4879 1.0
C C29 4 0.2176 0.0764 0.1902 1.0
C C30 4 0.2323 0.9235 0.0027 1.0
C C31 4 0.2403 0.9029 0.3882 1.0
N N32 4 0.0754 0.5033 0.4742 1.0
N N33 4 0.1839 0.2483 0.3014 1.0
O O34 4 0.0261 0.7151 0.8938 1.0
O O35 4 0.2184 0.8451 0.0568 1.0
]
|
[0.245,0.415,0.281,0.281,0.278,0.173,0.533,0.173,0.314,0.381,0.514,0.428,0.289,0.55,0.55,0.444,0.302,0.351,0.351,0.35,1.0,0.362,0.295,0.286,0.285,0.25,0.248,0.248,0.22,0.216,0.208,0.203,0.202,0.201,0.198,0.197,0.193,0.185,0.182,0.175]
|
COD
|
2015525
|
C21H15F5N2O4
|
data_[H60C84N8O16F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3195]
_cell_length_b [5.1799]
_cell_length_c [24.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21N2O4F5]
_chemical_formula_sum '[H60 C84 N8 O16 F20]'
_cell_volume [1952.3333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0199 0.5614 0.7217 1.0
H H1 4 0.0719 0.6130 0.4893 1.0
H H2 4 0.0959 0.0390 0.8411 1.0
H H3 4 0.1047 0.1677 0.4131 1.0
H H4 4 0.1179 0.7150 0.9490 1.0
H H5 4 0.1205 0.1706 0.6399 1.0
H H6 4 0.1279 0.6212 0.2121 1.0
H H7 4 0.1964 0.2380 0.5120 1.0
H H8 4 0.1965 0.5787 0.0633 1.0
H H9 4 0.2167 0.5881 0.6268 1.0
H H10 4 0.2336 0.1170 0.9654 1.0
H H11 4 0.3500 0.1321 0.1319 1.0
H H12 4 0.3698 0.1220 0.9199 1.0
H H13 4 0.4435 0.6911 0.0094 1.0
H H14 4 0.4628 0.0245 0.0727 1.0
C C15 4 0.0066 0.2153 0.5598 1.0
C C16 4 0.0077 0.0300 0.6060 1.0
C C17 4 0.0166 0.6817 0.6920 1.0
C C18 4 0.0517 0.1687 0.8450 1.0
C C19 4 0.0568 0.1584 0.3877 1.0
C C20 4 0.0760 0.0416 0.6436 1.0
C C21 4 0.0804 0.6310 0.1863 1.0
C C22 4 0.2512 0.6689 0.0653 1.0
C C23 4 0.2631 0.6339 0.6028 1.0
C C24 4 0.2639 0.5662 0.8044 1.0
C C25 4 0.2744 0.1189 0.2650 1.0
C C26 4 0.3092 0.1113 0.4902 1.0
C C27 4 0.3155 0.6692 0.3843 1.0
C C28 4 0.3186 0.6015 0.0306 1.0
C C29 4 0.3311 0.6360 0.8400 1.0
C C30 4 0.3417 0.5033 0.6057 1.0
C C31 4 0.3532 0.2434 0.2604 1.0
C C32 4 0.3970 0.7353 0.0334 1.0
C C33 4 0.4085 0.5676 0.5709 1.0
C C34 4 0.4105 0.5111 0.8330 1.0
C C35 4 0.4214 0.1791 0.2946 1.0
N N36 4 0.0702 0.7330 0.4642 1.0
N N37 4 0.2375 0.2476 0.9888 1.0
O O38 4 0.0754 0.1847 0.0437 1.0
O O39 4 0.2464 0.6662 0.4084 1.0
O O40 4 0.3707 0.1534 0.4578 1.0
O O41 4 0.3804 0.5139 0.3923 1.0
F F42 4 0.1863 0.6871 0.8062 1.0
F F43 4 0.2084 0.1759 0.2303 1.0
F F44 4 0.3629 0.0713 0.7228 1.0
F F45 4 0.4788 0.5637 0.8659 1.0
F F46 4 0.4975 0.1945 0.7907 1.0
]
|
[0.424,0.258,0.589,0.442,0.316,0.316,0.418,0.514,0.207,0.211,0.24,0.607,0.399,0.847,0.618,0.487,0.285,0.643,0.206,0.383,1.0,0.877,0.707,0.543,0.47,0.416,0.401,0.344,0.33,0.303,0.268,0.257,0.251,0.241,0.227,0.212,0.211,0.211,0.21,0.202]
|
COD
|
2232626
|
C12H11NO2
|
data_[H44C48N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [7.9230]
_cell_length_c [21.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12NO2]
_chemical_formula_sum '[H44 C48 N4 O8]'
_cell_volume [1018.9135]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0461 0.7067 0.1133 1.0
H H1 4 0.0528 0.7010 0.2143 1.0
H H2 4 0.1092 0.6829 0.3195 1.0
H H3 4 0.1539 0.0510 0.1220 1.0
H H4 4 0.2477 0.5472 0.4510 1.0
H H5 4 0.2504 0.7362 0.4300 1.0
H H6 4 0.3071 0.1281 0.7184 1.0
H H7 4 0.3527 0.1000 0.4461 1.0
H H8 4 0.3616 0.0613 0.6145 1.0
H H9 4 0.4669 0.6570 0.4641 1.0
H H10 4 0.4755 0.5756 0.6681 1.0
C C11 4 0.0071 0.7339 0.0183 1.0
C C12 4 0.0205 0.1351 0.1998 1.0
C C13 4 0.0528 0.1457 0.2629 1.0
C C14 4 0.0556 0.1864 0.4201 1.0
C C15 4 0.1790 0.0541 0.1643 1.0
C C16 4 0.2480 0.0713 0.2919 1.0
C C17 4 0.2560 0.1147 0.4113 1.0
C C18 4 0.3035 0.6581 0.4612 1.0
C C19 4 0.3416 0.0570 0.3546 1.0
C C20 4 0.3709 0.5207 0.6914 1.0
C C21 4 0.4027 0.5111 0.7550 1.0
C C22 4 0.4580 0.0326 0.6482 1.0
N N23 4 0.4222 0.0725 0.7067 1.0
O O24 4 0.1149 0.2245 0.5280 1.0
O O25 4 0.2215 0.7093 0.5191 1.0
]
|
[0.265,0.303,0.301,0.211,0.18,0.254,0.195,0.545,0.487,0.243,0.253,0.309,0.622,0.414,0.347,0.216,0.185,0.232,0.573,0.375,1.0,0.904,0.714,0.366,0.322,0.294,0.256,0.218,0.216,0.208,0.198,0.197,0.191,0.179,0.156,0.155,0.141,0.123,0.119,0.117]
|
COD
|
2211913
|
C56H70Cu3I4LiO5P2
|
data_[Li2Cu6P4H140C112I8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.1789]
_cell_length_b [13.9579]
_cell_length_c [20.8363]
_cell_angle_alpha [87.7820]
_cell_angle_beta [73.0310]
_cell_angle_gamma [65.2410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCu3P2H70C56I4O5]
_chemical_formula_sum '[Li2 Cu6 P4 H140 C112 I8 O10]'
_cell_volume [3062.1188]
_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
[
Li Li0 2 0.2830 0.2404 0.8806 1.0
Cu Cu1 2 0.3114 0.7875 0.8227 0.53
Cu Cu2 2 0.3379 0.8317 0.8131 0.47
Cu Cu3 2 0.3384 0.7962 0.6947 1.0
Cu Cu4 2 0.4481 0.3265 0.2170 1.0
P P5 2 0.2541 0.4516 0.2260 1.0
P P6 2 0.3082 0.8092 0.5934 1.0
H H7 2 0.0076 0.4966 0.6858 1.0
H H8 2 0.0109 0.7187 0.0646 1.0
H H9 2 0.0226 0.3658 0.5115 1.0
H H10 2 0.0365 0.5507 0.1711 1.0
H H11 2 0.0372 0.8949 0.0342 1.0
H H12 2 0.0386 0.2911 0.3311 1.0
H H13 2 0.0533 0.1119 0.4897 1.0
H H14 2 0.0666 0.1732 0.8863 1.0
H H15 2 0.0704 0.0810 0.0621 1.0
H H16 2 0.0709 0.6824 0.8436 1.0
H H17 2 0.0771 0.9958 0.3600 1.0
H H18 2 0.0782 0.8213 0.1788 1.0
H H19 2 0.0785 0.7994 0.9785 1.0
H H20 2 0.0823 0.6798 0.2436 1.0
H H21 2 0.0959 0.5085 0.8569 1.0
H H22 2 0.1044 0.1971 0.1851 1.0
H H23 2 0.1086 0.5668 0.0011 1.0
H H24 2 0.1128 0.8135 0.3080 1.0
H H25 2 0.1192 0.9694 0.2796 1.0
H H26 2 0.1199 0.4189 0.5743 1.0
H H27 2 0.1278 0.3997 0.0081 1.0
H H28 2 0.1344 0.8972 0.5114 1.0
H H29 2 0.1351 0.8237 0.3794 1.0
H H30 2 0.1382 0.2073 0.4122 1.0
H H31 2 0.1383 0.1899 0.6019 1.0
H H32 2 0.1409 0.0061 0.9921 1.0
H H33 2 0.1497 0.7155 0.6682 1.0
H H34 2 0.1563 0.0248 0.6411 1.0
H H35 2 0.1812 0.1688 0.7584 1.0
H H36 2 0.1831 0.6155 0.4419 1.0
H H37 2 0.1896 0.1693 0.0328 1.0
H H38 2 0.2094 0.5294 0.0429 1.0
H H39 2 0.2410 0.7977 0.0806 1.0
H H40 2 0.2439 0.2542 0.2126 1.0
H H41 2 0.2451 0.3817 0.7438 1.0
H H42 2 0.2576 0.5929 0.9199 1.0
H H43 2 0.2660 0.3566 0.0183 1.0
H H44 2 0.2708 0.1948 0.4959 1.0
H H45 2 0.2732 0.9594 0.1378 1.0
H H46 2 0.2738 0.9670 0.3590 1.0
H H47 2 0.2752 0.4678 0.5070 1.0
H H48 2 0.2753 0.2796 0.6528 1.0
H H49 2 0.2833 0.0718 0.9763 1.0
H H50 2 0.2883 0.9955 0.2823 1.0
H H51 2 0.2928 0.0958 0.7892 1.0
H H52 2 0.2998 0.5337 0.3312 1.0
H H53 2 0.3154 0.5133 0.6013 1.0
H H54 2 0.3173 0.4571 0.8473 1.0
H H55 2 0.3202 0.7299 0.2556 1.0
H H56 2 0.3233 0.0925 0.1505 1.0
H H57 2 0.3242 0.7098 0.4677 1.0
H H58 2 0.3326 0.9613 0.0582 1.0
H H59 2 0.3363 0.7115 0.3295 1.0
H H60 2 0.3452 0.0988 0.6593 1.0
H H61 2 0.3671 0.5236 0.9529 1.0
H H62 2 0.3854 0.3109 0.7484 1.0
H H63 2 0.4063 0.6281 0.0428 1.0
H H64 2 0.4124 0.4860 0.1063 1.0
H H65 2 0.4182 0.0681 0.0747 1.0
H H66 2 0.4222 0.0396 0.4311 1.0
H H67 2 0.4234 0.2472 0.6424 1.0
H H68 2 0.4286 0.9974 0.8747 1.0
H H69 2 0.4289 0.8020 0.1316 1.0
H H70 2 0.4301 0.3893 0.8783 1.0
H H71 2 0.4333 0.3291 0.4267 1.0
H H72 2 0.4370 0.8754 0.4689 1.0
H H73 2 0.4504 0.0924 0.6939 1.0
H H74 2 0.4782 0.9853 0.1926 1.0
H H75 2 0.4845 0.5737 0.3873 1.0
H H76 2 0.4954 0.8094 0.0539 1.0
C C77 2 0.0030 0.2538 0.3634 1.0
C C78 2 0.0067 0.8509 0.0147 1.0
C C79 2 0.0121 0.1468 0.4576 1.0
C C80 2 0.0122 0.6601 0.8351 1.0
C C81 2 0.0231 0.6033 0.4435 1.0
C C82 2 0.0287 0.5563 0.8413 1.0
C C83 2 0.0324 0.5246 0.3402 1.0
C C84 2 0.0346 0.4286 0.5936 1.0
C C85 2 0.0493 0.2058 0.9316 1.0
C C86 2 0.0506 0.4787 0.1749 1.0
C C87 2 0.0628 0.2031 0.4114 1.0
C C88 2 0.0898 0.2694 0.1834 1.0
C C89 2 0.0999 0.8586 0.5431 1.0
C C90 2 0.1015 0.0802 0.0125 1.0
C C91 2 0.1082 0.7510 0.6364 1.0
C C92 2 0.1437 0.9469 0.3210 1.0
C C93 2 0.1450 0.5913 0.4163 1.0
C C94 2 0.1467 0.7532 0.1643 1.0
C C95 2 0.1485 0.6688 0.2028 1.0
C C96 2 0.1518 0.4102 0.1970 1.0
C C97 2 0.1595 0.5091 0.3122 1.0
C C98 2 0.1608 0.8073 0.5902 1.0
C C99 2 0.1623 0.8331 0.3309 1.0
C C100 2 0.1736 0.3033 0.1998 1.0
C C101 2 0.1950 0.5158 0.0005 1.0
C C102 2 0.1958 0.1283 0.9932 1.0
C C103 2 0.1990 0.1259 0.5750 1.0
C C104 2 0.2098 0.0275 0.5982 1.0
C C105 2 0.2112 0.4026 0.9921 1.0
C C106 2 0.2145 0.5429 0.3499 1.0
C C107 2 0.2421 0.7393 0.1059 1.0
C C108 2 0.2477 0.5683 0.1812 1.0
C C109 2 0.2651 0.1565 0.7623 1.0
C C110 2 0.2716 0.9459 0.3148 1.0
C C111 2 0.2784 0.1285 0.5121 1.0
C C112 2 0.2945 0.5254 0.9396 1.0
C C113 2 0.2987 0.9339 0.5586 1.0
C C114 2 0.3037 0.7660 0.2996 1.0
C C115 2 0.3094 0.3082 0.7419 1.0
C C116 2 0.3373 0.4320 0.8894 1.0
C C117 2 0.3409 0.6387 0.0838 1.0
C C118 2 0.3441 0.5541 0.1214 1.0
C C119 2 0.3444 0.2478 0.6737 1.0
C C120 2 0.3508 0.9528 0.1019 1.0
C C121 2 0.3567 0.4305 0.5127 1.0
C C122 2 0.3630 0.1354 0.6921 1.0
C C123 2 0.3671 0.0369 0.4734 1.0
C C124 2 0.3766 0.9390 0.4963 1.0
C C125 2 0.3805 0.4585 0.5682 1.0
C C126 2 0.3927 0.0359 0.1163 1.0
C C127 2 0.4065 0.6750 0.4728 1.0
C C128 2 0.4307 0.7056 0.5272 1.0
C C129 2 0.4509 0.3480 0.4646 1.0
C C130 2 0.4591 0.8466 0.0998 1.0
C C131 2 0.4945 0.0239 0.8573 1.0
C C132 2 0.4979 0.4067 0.5749 1.0
I I133 2 0.1257 0.9284 0.7934 1.0
I I134 2 0.3968 0.6028 0.7461 1.0
I I135 2 0.4214 0.7717 0.9113 1.0
I I136 2 0.4588 0.1723 0.2992 1.0
O O137 2 0.1660 0.1971 0.9410 1.0
O O138 2 0.2591 0.2524 0.7936 1.0
O O139 2 0.2705 0.3681 0.9198 1.0
O O140 2 0.3659 0.8368 0.2908 1.0
O O141 2 0.4454 0.1345 0.8813 1.0
]
|
[0.223,0.266,0.259,0.238,0.23,0.274,0.232,0.357,0.446,0.354,0.527,0.442,0.52,0.492,0.447,0.401,0.477,0.33,0.49,0.293,1.0,0.994,0.896,0.79,0.76,0.744,0.727,0.629,0.545,0.425,0.383,0.366,0.361,0.349,0.347,0.34,0.329,0.321,0.32,0.319]
|
COD
|
2019090
|
C15H11ClN4
|
data_[H22C30N8Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6870]
_cell_length_b [7.2591]
_cell_length_c [13.8150]
_cell_angle_alpha [77.9570]
_cell_angle_beta [77.3570]
_cell_angle_gamma [75.5600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C15N4Cl]
_chemical_formula_sum '[H22 C30 N8 Cl2]'
_cell_volume [625.1915]
_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 0.0052 0.5195 0.6459 1.0
H H1 2 0.0941 0.8006 0.4902 1.0
H H2 2 0.1162 0.8442 0.7915 1.0
H H3 2 0.1295 0.3856 0.7828 1.0
H H4 2 0.1684 0.9762 0.3310 1.0
H H5 2 0.2181 0.1173 0.6478 1.0
H H6 2 0.2208 0.1052 0.1132 1.0
H H7 2 0.3573 0.5950 0.0432 1.0
H H8 2 0.4041 0.6985 0.8703 1.0
H H9 2 0.4782 0.4886 0.7294 1.0
H H10 2 0.4902 0.9806 0.7381 1.0
C C11 2 0.0079 0.6141 0.1798 1.0
C C12 2 0.0380 0.6834 0.0713 1.0
C C13 2 0.0960 0.8043 0.8623 1.0
C C14 2 0.1034 0.1666 0.0814 1.0
C C15 2 0.1320 0.2276 0.9776 1.0
C C16 2 0.2329 0.8174 0.4631 1.0
C C17 2 0.2387 0.6561 0.0122 1.0
C C18 2 0.2667 0.7169 0.9091 1.0
C C19 2 0.2777 0.9208 0.3688 1.0
C C20 2 0.2864 0.4103 0.3784 1.0
C C21 2 0.3564 0.1342 0.6194 1.0
C C22 2 0.3943 0.7370 0.5191 1.0
C C23 2 0.3977 0.2420 0.5222 1.0
C C24 2 0.4824 0.9464 0.3271 1.0
C C25 2 0.4959 0.4392 0.3361 1.0
N N26 2 0.1252 0.4814 0.3242 1.0
N N27 2 0.1681 0.5527 0.2247 1.0
N N28 2 0.2373 0.3177 0.4698 1.0
N N29 2 0.3490 0.6317 0.6140 1.0
Cl Cl30 2 0.3849 0.1926 0.9094 1.0
]
|
[0.861,0.333,0.651,0.522,0.532,0.586,0.5,0.947,0.755,0.516,0.944,0.573,0.817,0.966,0.559,0.901,0.487,0.961,0.452,0.285,1.0,0.942,0.889,0.868,0.808,0.765,0.761,0.668,0.649,0.626,0.608,0.6,0.555,0.544,0.532,0.524,0.506,0.505,0.482,0.47]
|
COD
|
2235132
|
C6H7ClN2O6
|
data_[H56C48N16Cl8O48]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [17.3573]
_cell_length_b [5.0800]
_cell_length_c [21.6293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H7C6N2ClO6]
_chemical_formula_sum '[H56 C48 N16 Cl8 O48]'
_cell_volume [1821.4895]
_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 0.0322 0.2604 0.6833 1.0
H H1 4 0.0373 0.4991 0.0927 1.0
H H2 4 0.0786 0.0731 0.9976 1.0
H H3 4 0.1238 0.3544 0.7813 1.0
H H4 4 0.2137 0.3306 0.2869 1.0
H H5 4 0.2145 0.4763 0.4878 1.0
H H6 4 0.2432 0.4038 0.5576 1.0
H H7 4 0.2492 0.0685 0.6799 1.0
H H8 4 0.2751 0.0061 0.2496 1.0
H H9 4 0.2759 0.2114 0.9472 1.0
H H10 4 0.3666 0.0978 0.4493 1.0
H H11 4 0.4172 0.4352 0.2376 1.0
H H12 4 0.4605 0.0447 0.1378 1.0
H H13 4 0.4618 0.1915 0.5457 1.0
C C14 4 0.0706 0.3919 0.6870 1.0
C C15 4 0.0739 0.4623 0.1329 1.0
C C16 4 0.1248 0.4482 0.7446 1.0
C C17 4 0.1301 0.2659 0.1376 1.0
C C18 4 0.1333 0.1106 0.0807 1.0
C C19 4 0.1868 0.2122 0.1991 1.0
C C20 4 0.3059 0.3245 0.0354 1.0
C C21 4 0.3625 0.4192 0.1543 1.0
C C22 4 0.3646 0.2707 0.0957 1.0
C C23 4 0.3668 0.0065 0.4867 1.0
C C24 4 0.4219 0.0799 0.0985 1.0
C C25 4 0.4232 0.0621 0.5434 1.0
N N26 4 0.1803 0.3604 0.2494 1.0
N N27 4 0.2437 0.0283 0.2109 1.0
N N28 4 0.2477 0.4978 0.5258 1.0
N N29 4 0.3108 0.1811 0.9840 1.0
Cl Cl30 4 0.1246 0.0723 0.3831 1.0
Cl Cl31 4 0.3758 0.4585 0.8538 1.0
O O32 4 0.0682 0.1019 0.3200 1.0
O O33 4 0.0754 0.1702 0.0270 1.0
O O34 4 0.0911 0.1755 0.4319 1.0
O O35 4 0.1432 0.2034 0.8962 1.0
O O36 4 0.1841 0.0563 0.5827 1.0
O O37 4 0.1978 0.2141 0.3869 1.0
O O38 4 0.3045 0.3007 0.8466 1.0
O O39 4 0.3128 0.4135 0.6545 1.0
O O40 4 0.3515 0.2777 0.3314 1.0
O O41 4 0.4209 0.3499 0.2064 1.0
O O42 4 0.4225 0.3460 0.8153 1.0
O O43 4 0.4231 0.4676 0.9205 1.0
]
|
[0.677,0.677,0.413,0.559,0.853,0.507,0.203,0.859,0.126,0.934,0.605,0.801,0.509,0.292,0.472,0.476,0.439,0.844,0.413,0.78,1.0,0.819,0.654,0.512,0.511,0.391,0.363,0.345,0.326,0.323,0.309,0.278,0.273,0.263,0.237,0.204,0.189,0.185,0.183,0.179]
|
COD
|
2016752
|
C10H23F9N4O9S3
|
data_[H46C20S6N8O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1174]
_cell_length_b [10.5925]
_cell_length_c [12.2690]
_cell_angle_alpha [91.9640]
_cell_angle_beta [98.3120]
_cell_angle_gamma [91.3330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C10S3N4(OF)9]
_chemical_formula_sum '[H46 C20 S6 N8 O18 F18]'
_cell_volume [1171.2792]
_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 0.0200 0.0119 0.1865 1.0
H H1 2 0.0230 0.1066 0.8725 1.0
H H2 2 0.0630 0.0860 0.7659 1.0
H H3 2 0.1686 0.9430 0.9337 1.0
H H4 2 0.1833 0.8626 0.7458 1.0
H H5 2 0.2055 0.6603 0.7152 1.0
H H6 2 0.2120 0.1388 0.3828 1.0
H H7 2 0.2580 0.0334 0.4439 1.0
H H8 2 0.2609 0.7238 0.9068 1.0
H H9 2 0.2614 0.0596 0.9016 1.0
H H10 2 0.2658 0.5423 0.7839 1.0
H H11 2 0.2885 0.9784 0.7351 1.0
H H12 2 0.3308 0.2082 0.5504 1.0
H H13 2 0.3380 0.0734 0.3606 1.0
H H14 2 0.3529 0.3445 0.3954 1.0
H H15 2 0.3763 0.5379 0.6304 1.0
H H16 2 0.3830 0.7522 0.5973 1.0
H H17 2 0.4262 0.8824 0.8886 1.0
H H18 2 0.4285 0.6824 0.9077 1.0
H H19 2 0.4396 0.8319 0.7830 1.0
H H20 2 0.4686 0.1367 0.5254 1.0
H H21 2 0.4780 0.3655 0.4953 1.0
H H22 2 0.4956 0.4247 0.2682 1.0
C C23 2 0.0455 0.6604 0.3941 1.0
C C24 2 0.1352 0.4016 0.1326 1.0
C C25 2 0.1946 0.9941 0.8746 1.0
C C26 2 0.2559 0.9200 0.7842 1.0
C C27 2 0.2923 0.6266 0.7602 1.0
C C28 2 0.3405 0.7116 0.8629 1.0
C C29 2 0.3863 0.1867 0.4926 1.0
C C30 2 0.4137 0.6062 0.6883 1.0
C C31 2 0.4363 0.3037 0.4385 1.0
C C32 2 0.4632 0.7259 0.2079 1.0
S S33 2 0.0444 0.8119 0.4706 1.0
S S34 2 0.1615 0.2323 0.1119 1.0
S S35 2 0.3882 0.8812 0.1726 1.0
N N36 2 0.0525 0.0511 0.8256 1.0
N N37 2 0.2892 0.1012 0.4117 1.0
N N38 2 0.3835 0.8428 0.8326 1.0
N N39 2 0.4556 0.7236 0.6364 1.0
O O40 2 0.0033 0.2209 0.4268 1.0
O O41 2 0.0548 0.1984 0.0160 1.0
O O42 2 0.0611 0.1158 0.6011 1.0
O O43 2 0.1226 0.1793 0.2116 1.0
O O44 2 0.1973 0.8575 0.4801 1.0
O O45 2 0.2306 0.8608 0.1547 1.0
O O46 2 0.3144 0.2236 0.0986 1.0
O O47 2 0.4458 0.9588 0.2700 1.0
O O48 2 0.4543 0.9116 0.0762 1.0
F F49 2 0.0054 0.5754 0.8582 1.0
F F50 2 0.0687 0.6789 0.2911 1.0
F F51 2 0.0846 0.4013 0.6102 1.0
F F52 2 0.1514 0.5869 0.4419 1.0
F F53 2 0.1713 0.4651 0.0487 1.0
F F54 2 0.2195 0.4468 0.2242 1.0
F F55 2 0.3886 0.2665 0.7699 1.0
F F56 2 0.4128 0.6832 0.2972 1.0
F F57 2 0.4266 0.6408 0.1257 1.0
]
|
[0.242,0.382,0.485,0.225,0.244,0.444,0.388,0.38,0.182,0.303,0.338,0.298,0.438,0.411,0.525,0.24,0.265,0.378,0.44,0.311,1.0,0.98,0.753,0.707,0.606,0.594,0.536,0.531,0.514,0.467,0.441,0.432,0.392,0.39,0.381,0.368,0.361,0.324,0.323,0.314]
|
COD
|
2226492
|
C13H13NO3S
|
data_[H104C104S8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7705]
_cell_length_b [28.1684]
_cell_length_c [11.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13SNO3]
_chemical_formula_sum '[H104 C104 S8 N8 O24]'
_cell_volume [2547.5296]
_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 0.0139 0.5599 0.6252 1.0
H H1 4 0.0246 0.6619 0.0486 1.0
H H2 4 0.0278 0.7419 0.1795 1.0
H H3 4 0.0510 0.1589 0.2065 1.0
H H4 4 0.0705 0.1375 0.8803 1.0
H H5 4 0.0709 0.5315 0.4672 1.0
H H6 4 0.0774 0.5266 0.9538 1.0
H H7 4 0.1030 0.1870 0.0453 1.0
H H8 4 0.1413 0.2251 0.7400 1.0
H H9 4 0.1739 0.0923 0.6451 1.0
H H10 4 0.1965 0.6002 0.9591 1.0
H H11 4 0.1968 0.0775 0.4068 1.0
H H12 4 0.3054 0.0489 0.8360 1.0
H H13 4 0.3256 0.7440 0.2983 1.0
H H14 4 0.3565 0.6538 0.4874 1.0
H H15 4 0.3942 0.6083 0.8874 1.0
H H16 4 0.4148 0.0179 0.1609 1.0
H H17 4 0.4174 0.5295 0.2069 1.0
H H18 4 0.4511 0.2035 0.2884 1.0
H H19 4 0.4590 0.5794 0.4844 1.0
H H20 4 0.4635 0.7206 0.9999 1.0
H H21 4 0.4678 0.1533 0.3505 1.0
H H22 4 0.4763 0.0707 0.1977 1.0
H H23 4 0.4764 0.5441 0.8108 1.0
H H24 4 0.4821 0.1586 0.2242 1.0
H H25 4 0.4822 0.6971 0.6785 1.0
C C26 4 0.0019 0.5798 0.5586 1.0
C C27 4 0.0159 0.5926 0.3655 1.0
C C28 4 0.0197 0.2240 0.6914 1.0
C C29 4 0.0355 0.5628 0.4645 1.0
C C30 4 0.0370 0.1390 0.1393 1.0
C C31 4 0.0490 0.1261 0.9449 1.0
C C32 4 0.0608 0.7026 0.9286 1.0
C C33 4 0.0684 0.1556 0.0434 1.0
C C34 4 0.0817 0.7438 0.7608 1.0
C C35 4 0.1577 0.5300 0.9245 1.0
C C36 4 0.2038 0.0088 0.3784 1.0
C C37 4 0.2287 0.5740 0.9279 1.0
C C38 4 0.2428 0.7016 0.0017 1.0
C C39 4 0.2592 0.7425 0.8316 1.0
C C40 4 0.2693 0.1046 0.7189 1.0
C C41 4 0.3246 0.0041 0.3348 1.0
C C42 4 0.3335 0.1489 0.7158 1.0
C C43 4 0.3419 0.7215 0.9522 1.0
C C44 4 0.3463 0.5786 0.8853 1.0
C C45 4 0.3478 0.0788 0.8326 1.0
C C46 4 0.3953 0.5403 0.8392 1.0
C C47 4 0.4499 0.6413 0.5621 1.0
C C48 4 0.4677 0.0403 0.2309 1.0
C C49 4 0.4740 0.1673 0.8243 1.0
C C50 4 0.4874 0.0972 0.9397 1.0
C C51 4 0.4916 0.6733 0.1950 1.0
S S52 4 0.0554 0.5708 0.2431 1.0
S S53 4 0.2385 0.1811 0.5696 1.0
N N54 4 0.0308 0.1802 0.5152 1.0
N N55 4 0.1306 0.0543 0.3794 1.0
O O56 4 0.1147 0.6098 0.1980 1.0
O O57 4 0.1615 0.5294 0.2900 1.0
O O58 4 0.2639 0.1552 0.4762 1.0
O O59 4 0.3008 0.2286 0.5990 1.0
O O60 4 0.3082 0.6797 0.1184 1.0
O O61 4 0.3627 0.0445 0.2918 1.0
]
|
[0.641,0.221,0.816,0.378,0.388,0.218,0.341,0.203,0.482,0.469,0.279,0.54,0.369,0.596,0.817,0.719,0.288,0.399,0.437,0.207,1.0,0.701,0.582,0.559,0.466,0.456,0.447,0.43,0.414,0.406,0.336,0.322,0.31,0.3,0.288,0.277,0.277,0.271,0.27,0.265]
|
COD
|
2017916
|
C19H19CuN3O5
|
data_[Cu4H76C76N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4719]
_cell_length_b [23.5860]
_cell_length_c [9.8635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH19C19N3O5]
_chemical_formula_sum '[Cu4 H76 C76 N12 O20]'
_cell_volume [1914.9715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2780 0.0115 0.9486 1.0
H H1 4 0.0790 0.6230 0.2340 1.0
H H2 4 0.0840 0.5399 0.8508 1.0
H H3 4 0.1180 0.1021 0.5617 1.0
H H4 4 0.1195 0.6947 0.5043 1.0
H H5 4 0.1343 0.1789 0.2573 1.0
H H6 4 0.2191 0.6260 0.9046 1.0
H H7 4 0.2194 0.0710 0.4703 1.0
H H8 4 0.2496 0.1399 0.9383 1.0
H H9 4 0.2501 0.2335 0.8235 1.0
H H10 4 0.2926 0.7483 0.4011 1.0
H H11 4 0.2980 0.1203 0.5702 1.0
H H12 4 0.3678 0.5097 0.0592 1.0
H H13 4 0.3831 0.6574 0.7648 1.0
H H14 4 0.3868 0.7177 0.5375 1.0
H H15 4 0.3870 0.0966 0.2348 1.0
H H16 4 0.4112 0.6042 0.5765 1.0
H H17 4 0.4464 0.6288 0.2282 1.0
H H18 4 0.4624 0.7288 0.9825 1.0
H H19 4 0.4966 0.0939 0.3868 1.0
C C20 4 0.0640 0.6902 0.1678 1.0
C C21 4 0.0694 0.7198 0.5536 1.0
C C22 4 0.0762 0.2046 0.9152 1.0
C C23 4 0.0820 0.2045 0.3037 1.0
C C24 4 0.0950 0.0343 0.1477 1.0
C C25 4 0.1411 0.7287 0.0943 1.0
C C26 4 0.1491 0.1490 0.9553 1.0
C C27 4 0.1518 0.2431 0.8441 1.0
C C28 4 0.1525 0.5533 0.7969 1.0
C C29 4 0.1758 0.5224 0.6851 1.0
C C30 4 0.2242 0.0888 0.5586 1.0
C C31 4 0.2317 0.6047 0.8287 1.0
C C32 4 0.2830 0.0462 0.6754 1.0
C C33 4 0.3285 0.6230 0.7457 1.0
C C34 4 0.3459 0.5908 0.6332 1.0
C C35 4 0.3582 0.5033 0.1499 1.0
C C36 4 0.3631 0.7463 0.9919 1.0
C C37 4 0.4199 0.5438 0.2487 1.0
C C38 4 0.4968 0.0954 0.2896 1.0
N N39 4 0.0740 0.1130 0.0137 1.0
N N40 4 0.1482 0.0602 0.0474 1.0
N N41 4 0.2710 0.5408 0.6040 1.0
O O42 4 0.0036 0.5511 0.2870 1.0
O O43 4 0.1439 0.6407 0.2070 1.0
O O44 4 0.2557 0.0602 0.7915 1.0
O O45 4 0.2864 0.7111 0.0716 1.0
O O46 4 0.4142 0.5408 0.3774 1.0
]
|
[0.442,0.356,0.369,0.417,0.24,0.538,0.647,0.642,0.353,0.286,0.313,0.71,0.742,0.886,0.132,0.312,0.528,0.886,0.585,0.33,1.0,0.723,0.716,0.537,0.51,0.468,0.356,0.355,0.324,0.322,0.316,0.298,0.26,0.259,0.244,0.244,0.223,0.215,0.205,0.201]
|
COD
|
2244229
|
C12H20Cl4N4OZn
|
data_[Zn2H40C24N8Cl8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9541]
_cell_length_b [8.7092]
_cell_length_c [16.2930]
_cell_angle_alpha [83.2390]
_cell_angle_beta [80.1670]
_cell_angle_gamma [72.0490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH20C12N4Cl4O]
_chemical_formula_sum '[Zn2 H40 C24 N8 Cl8 O2]'
_cell_volume [922.7203]
_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 0.4081 0.3997 0.2374 1.0
H H1 2 0.0365 0.7896 0.3253 1.0
H H2 2 0.0535 0.5394 0.6973 1.0
H H3 2 0.0574 0.0376 0.7213 1.0
H H4 2 0.1235 0.3491 0.5712 1.0
H H5 2 0.1486 0.9817 0.1334 1.0
H H6 2 0.1730 0.2345 0.1091 1.0
H H7 2 0.1857 0.3600 0.4769 1.0
H H8 2 0.1957 0.1563 0.6918 1.0
H H9 2 0.2114 0.8118 0.6367 1.0
H H10 2 0.2252 0.4504 0.0290 1.0
H H11 2 0.2425 0.8165 0.0206 1.0
H H12 2 0.2565 0.5149 0.6592 1.0
H H13 2 0.2575 0.3061 0.8179 1.0
H H14 2 0.2714 0.1386 0.4042 1.0
H H15 2 0.2939 0.4408 0.9353 1.0
H H16 2 0.3032 0.8751 0.3893 1.0
H H17 2 0.3101 0.7034 0.5075 1.0
H H18 2 0.3297 0.9281 0.8872 1.0
H H19 2 0.4228 0.1364 0.7969 1.0
H H20 2 0.4836 0.2669 0.8404 1.0
C C21 2 0.0868 0.1186 0.6779 1.0
C C22 2 0.1527 0.0459 0.5969 1.0
C C23 2 0.1889 0.1476 0.5224 1.0
C C24 2 0.1918 0.0225 0.0790 1.0
C C25 2 0.2121 0.8831 0.5878 1.0
C C26 2 0.2439 0.9260 0.0125 1.0
C C27 2 0.2567 0.2446 0.9906 1.0
C C28 2 0.2731 0.8171 0.5112 1.0
C C29 2 0.2788 0.9160 0.4429 1.0
C C30 2 0.2983 0.9925 0.9336 1.0
C C31 2 0.3081 0.1491 0.9207 1.0
C C32 2 0.3736 0.2208 0.8367 1.0
N N33 2 0.1632 0.3024 0.5236 1.0
N N34 2 0.2029 0.1758 0.0657 1.0
N N35 2 0.2493 0.0780 0.4499 1.0
N N36 2 0.2588 0.3949 0.9843 1.0
Cl Cl37 2 0.1908 0.5755 0.1563 1.0
Cl Cl38 2 0.2626 0.6663 0.8222 1.0
Cl Cl39 2 0.2998 0.1737 0.2576 1.0
Cl Cl40 2 0.3798 0.5022 0.3623 1.0
O O41 2 0.1386 0.5035 0.6524 1.0
]
|
[0.31,0.302,0.318,0.551,0.177,0.324,0.345,0.317,0.183,0.165,0.218,0.313,0.525,0.536,0.442,0.336,0.419,0.447,0.368,0.278,1.0,0.864,0.542,0.513,0.513,0.445,0.439,0.432,0.417,0.414,0.404,0.399,0.391,0.376,0.366,0.365,0.358,0.315,0.313,0.311]
|
COD
|
2231712
|
C13H18N2O4S
|
data_[H72C52S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1433]
_cell_length_b [20.5966]
_cell_length_c [12.5626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C13S(NO2)2]
_chemical_formula_sum '[H72 C52 S4 N8 O16]'
_cell_volume [1451.8413]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0271 0.0567 0.8708 1.0
H H1 4 0.0323 0.1999 0.0844 1.0
H H2 4 0.0340 0.0501 0.0865 1.0
H H3 4 0.0749 0.1745 0.8370 1.0
H H4 4 0.1126 0.0704 0.2176 1.0
H H5 4 0.1969 0.5703 0.1987 1.0
H H6 4 0.2149 0.2123 0.7043 1.0
H H7 4 0.2328 0.5367 0.7138 1.0
H H8 4 0.2477 0.7224 0.6482 1.0
H H9 4 0.2594 0.0367 0.6558 1.0
H H10 4 0.2794 0.0759 0.4769 1.0
H H11 4 0.3029 0.1763 0.4064 1.0
H H12 4 0.3431 0.0565 0.7873 1.0
H H13 4 0.3830 0.1795 0.5418 1.0
H H14 4 0.4254 0.6799 0.0109 1.0
H H15 4 0.4375 0.6905 0.2666 1.0
H H16 4 0.4597 0.5508 0.2804 1.0
H H17 4 0.4700 0.0763 0.4233 1.0
C C18 4 0.0001 0.2095 0.7892 1.0
C C19 4 0.0086 0.0419 0.1566 1.0
C C20 4 0.0247 0.7155 0.3623 1.0
C C21 4 0.0652 0.5284 0.6935 1.0
C C22 4 0.0839 0.2322 0.7098 1.0
C C23 4 0.1625 0.5653 0.8972 1.0
C C24 4 0.1924 0.7380 0.7021 1.0
C C25 4 0.2208 0.6873 0.3525 1.0
C C26 4 0.2364 0.0284 0.7265 1.0
C C27 4 0.2931 0.5421 0.2622 1.0
C C28 4 0.3063 0.7099 0.2726 1.0
C C29 4 0.4225 0.1631 0.4804 1.0
C C30 4 0.4331 0.0931 0.4862 1.0
S S31 4 0.3630 0.6202 0.4403 1.0
N N32 4 0.0094 0.5424 0.7932 1.0
N N33 4 0.2424 0.5548 0.3654 1.0
O O34 4 0.1090 0.5776 0.9777 1.0
O O35 4 0.3060 0.6205 0.5400 1.0
O O36 4 0.3840 0.5720 0.9017 1.0
O O37 4 0.3926 0.1203 0.0438 1.0
]
|
[0.397,0.59,0.484,0.189,0.276,0.128,0.528,0.496,0.331,0.251,0.357,0.251,0.828,0.768,0.493,0.318,0.978,0.642,0.461,0.953,1.0,0.805,0.497,0.485,0.417,0.409,0.4,0.4,0.371,0.37,0.307,0.283,0.27,0.268,0.267,0.242,0.238,0.221,0.215,0.21]
|
COD
|
2012524
|
C19H17ClN4
|
data_[H102C114N24Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0066]
_cell_length_b [17.9690]
_cell_length_c [18.0070]
_cell_angle_alpha [115.7300]
_cell_angle_beta [101.0200]
_cell_angle_gamma [98.8300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C19N4Cl]
_chemical_formula_sum '[H102 C114 N24 Cl6]'
_cell_volume [2483.0182]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0175 0.9768 0.0608 1.0
H H1 2 0.0203 0.5727 0.5625 1.0
H H2 2 0.0262 0.0707 0.3840 1.0
H H3 2 0.0291 0.4340 0.1251 1.0
H H4 2 0.0296 0.4160 0.2662 1.0
H H5 2 0.0373 0.7478 0.4076 1.0
H H6 2 0.0826 0.6829 0.0715 1.0
H H7 2 0.0855 0.4755 0.6578 1.0
H H8 2 0.0855 0.8190 0.7651 1.0
H H9 2 0.0949 0.6181 0.2012 1.0
H H10 2 0.0950 0.3124 0.2903 1.0
H H11 2 0.0972 0.8280 0.0742 1.0
H H12 2 0.1098 0.8881 0.5456 1.0
H H13 2 0.1355 0.2053 0.0301 1.0
H H14 2 0.1461 0.0604 0.7952 0.5
H H15 2 0.1565 0.3781 0.8605 1.0
H H16 2 0.1775 0.0530 0.7471 0.5
H H17 2 0.1837 0.9277 0.4924 1.0
H H18 2 0.1896 0.1110 0.8463 0.5
H H19 2 0.2060 0.0390 0.3042 1.0
H H20 2 0.2127 0.7828 0.4705 1.0
H H21 2 0.2269 0.5112 0.5753 1.0
H H22 2 0.2305 0.3408 0.2543 1.0
H H23 2 0.2352 0.7518 0.3426 1.0
H H24 2 0.2468 0.0973 0.9928 1.0
H H25 2 0.2524 0.0964 0.7500 0.5
H H26 2 0.2625 0.9516 0.1780 1.0
H H27 2 0.2631 0.6177 0.0057 1.0
H H28 2 0.2645 0.1544 0.8492 0.5
H H29 2 0.2726 0.4283 0.4349 1.0
H H30 2 0.2747 0.5000 0.1250 1.0
H H31 2 0.2959 0.1471 0.8011 0.5
H H32 2 0.3060 0.3360 0.3944 1.0
H H33 2 0.3131 0.9891 0.0646 1.0
H H34 2 0.3229 0.6603 0.7578 0.5
H H35 2 0.3260 0.7878 0.6048 1.0
H H36 2 0.3338 0.7135 0.7604 0.5
H H37 2 0.3342 0.3447 0.5682 0.5
H H38 2 0.3385 0.3448 0.6199 0.5
H H39 2 0.3395 0.4793 0.7258 1.0
H H40 2 0.3497 0.8950 0.8168 1.0
H H41 2 0.3515 0.1101 0.5941 1.0
H H42 2 0.3707 0.8879 0.1472 1.0
H H43 2 0.3709 0.3054 0.5279 0.5
H H44 2 0.3714 0.4269 0.8240 1.0
H H45 2 0.3751 0.2709 0.0246 1.0
H H46 2 0.3793 0.3055 0.6313 0.5
H H47 2 0.3952 0.6529 0.7961 0.5
H H48 2 0.3998 0.2534 0.7660 1.0
H H49 2 0.4118 0.2661 0.5394 0.5
H H50 2 0.4160 0.2661 0.5911 0.5
H H51 2 0.4171 0.7592 0.8014 0.5
H H52 2 0.4268 0.8175 0.2991 1.0
H H53 2 0.4449 0.4181 0.0736 1.0
H H54 2 0.4455 0.0323 0.1551 1.0
H H55 2 0.4663 0.9179 0.4835 1.0
H H56 2 0.4682 0.2747 0.3844 1.0
H H57 2 0.4785 0.6985 0.8370 0.5
H H58 2 0.4789 0.3505 0.9122 1.0
H H59 2 0.4894 0.7517 0.8397 0.5
C C60 2 0.0073 0.5996 0.2170 1.0
C C61 2 0.0104 0.9150 0.8457 1.0
C C62 2 0.0224 0.1504 0.6879 1.0
C C63 2 0.0264 0.5707 0.2773 1.0
C C64 2 0.0571 0.9972 0.9141 1.0
C C65 2 0.0572 0.1131 0.5506 1.0
C C66 2 0.0598 0.3136 0.0771 1.0
C C67 2 0.0674 0.1481 0.7668 1.0
C C68 2 0.0999 0.4011 0.1055 1.0
C C69 2 0.1004 0.4570 0.7001 1.0
C C70 2 0.1021 0.8805 0.4870 1.0
C C71 2 0.1073 0.8138 0.3073 1.0
C C72 2 0.1183 0.8764 0.8106 1.0
C C73 2 0.1244 0.6034 0.5732 1.0
C C74 2 0.1289 0.0724 0.4113 1.0
C C75 2 0.1354 0.7946 0.4329 1.0
C C76 2 0.1423 0.3990 0.8201 1.0
C C77 2 0.1543 0.6850 0.5812 1.0
C C78 2 0.1629 0.2650 0.0482 1.0
C C79 2 0.1679 0.0929 0.4972 1.0
C C80 2 0.1819 0.3607 0.3019 1.0
C C81 2 0.1884 0.6968 0.1042 1.0
C C82 2 0.1934 0.1117 0.7925 1.0
C C83 2 0.1948 0.8010 0.9838 1.0
C C84 2 0.2142 0.0410 0.9453 1.0
C C85 2 0.2257 0.5070 0.3283 1.0
C C86 2 0.2358 0.0543 0.3636 1.0
C C87 2 0.2384 0.7562 0.1908 1.0
C C88 2 0.2450 0.4399 0.1048 1.0
C C89 2 0.2476 0.5671 0.5808 1.0
C C90 2 0.2511 0.4580 0.7394 1.0
C C91 2 0.2698 0.4278 0.7982 1.0
C C92 2 0.2756 0.9217 0.8419 1.0
C C93 2 0.2884 0.7337 0.8733 1.0
C C94 2 0.2954 0.6575 0.0655 1.0
C C95 2 0.2993 0.9173 0.1286 1.0
C C96 2 0.3044 0.3873 0.3868 1.0
C C97 2 0.3055 0.3040 0.0459 1.0
C C98 2 0.3061 0.7314 0.5981 1.0
C C99 2 0.3212 0.0961 0.5351 1.0
C C100 2 0.3265 0.0052 0.9093 1.0
C C101 2 0.3268 0.8086 0.9549 1.0
C C102 2 0.3464 0.3913 0.0746 1.0
C C103 2 0.3850 0.7110 0.8121 1.0
C C104 2 0.3856 0.0590 0.4043 1.0
C C105 2 0.3891 0.5363 0.3653 1.0
C C106 2 0.3894 0.9772 0.1027 1.0
C C107 2 0.3928 0.7762 0.2399 1.0
C C108 2 0.4030 0.6114 0.5967 1.0
C C109 2 0.4100 0.3189 0.5882 1.0
C C110 2 0.4281 0.6940 0.6050 1.0
C C111 2 0.4295 0.6193 0.3723 1.0
C C112 2 0.4301 0.0794 0.4894 1.0
C C113 2 0.4486 0.6766 0.1141 1.0
C C114 2 0.4677 0.4281 0.3916 1.0
C C115 2 0.4934 0.0580 0.9430 1.0
C C116 2 0.4957 0.7347 0.2007 1.0
N N117 2 0.0214 0.8206 0.1828 1.0
N N118 2 0.0881 0.7268 0.9215 1.0
N N119 2 0.1060 0.1260 0.6281 1.0
N N120 2 0.1201 0.4314 0.3050 1.0
N N121 2 0.1306 0.7981 0.2298 1.0
N N122 2 0.1464 0.6832 0.8525 1.0
N N123 2 0.1653 0.8536 0.0578 1.0
N N124 2 0.1791 0.5709 0.3166 1.0
N N125 2 0.1963 0.7961 0.3640 1.0
N N126 2 0.3066 0.6407 0.3428 1.0
N N127 2 0.4740 0.8678 0.9910 1.0
N N128 2 0.4985 0.5030 0.6154 1.0
Cl Cl129 2 0.0014 0.2700 0.4299 1.0
Cl Cl130 2 0.1883 0.1415 0.1943 1.0
Cl Cl131 2 0.4781 0.9646 0.6548 1.0
]
|
[0.247,0.236,0.281,0.228,0.231,0.231,0.229,0.255,0.233,0.279,0.281,0.247,0.275,0.214,0.275,0.211,0.497,0.512,0.278,0.254,1.0,0.804,0.762,0.699,0.65,0.588,0.577,0.521,0.499,0.489,0.475,0.464,0.432,0.341,0.34,0.308,0.295,0.281,0.277,0.253]
|
COD
|
2105067
|
C84H24
|
data_[H96C336]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8842]
_cell_length_b [15.0159]
_cell_length_c [31.5415]
_cell_angle_alpha [88.9790]
_cell_angle_beta [84.9388]
_cell_angle_gamma [74.8120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H2C7]
_chemical_formula_sum '[H96 C336]'
_cell_volume [4500.1993]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0018 0.7356 0.2080 0.5
H H1 2 0.0168 0.2364 0.7019 0.5
H H2 2 0.0418 0.5089 0.8674 0.5
H H3 2 0.0425 0.8674 0.5034 1.0
H H4 2 0.0522 0.3631 0.0083 1.0
H H5 2 0.0552 0.9678 0.5574 1.0
H H6 2 0.0614 0.7265 0.4182 1.0
H H7 2 0.0660 0.4690 0.0607 1.0
H H8 2 0.0700 0.9416 0.6471 0.5
H H9 2 0.0739 0.0039 0.3684 0.5
H H10 2 0.0740 0.7581 0.3189 0.5
H H11 2 0.0769 0.2204 0.9205 1.0
H H12 2 0.0797 0.6133 0.4707 1.0
H H13 2 0.0803 0.2551 0.8189 0.5
H H14 2 0.0917 0.1104 0.9746 1.0
H H15 2 0.0918 0.8738 0.9715 1.0
H H16 2 0.0990 0.4398 0.1481 0.5
H H17 2 0.1003 0.3727 0.4744 1.0
H H18 2 0.1124 0.4496 0.8654 0.5
H H19 2 0.1145 0.6869 0.2171 0.5
H H20 2 0.1165 0.9355 0.3708 0.5
H H21 2 0.1181 0.6527 0.0792 1.0
H H22 2 0.1340 0.1727 0.7132 0.5
H H23 2 0.1371 0.1476 0.5802 1.0
H H24 2 0.1382 0.6444 0.9208 1.0
H H25 2 0.1387 0.1453 0.4230 1.0
H H26 2 0.1410 0.9279 0.6596 0.5
H H27 2 0.1474 0.7893 0.3419 0.5
H H28 2 0.1583 0.2999 0.8337 0.5
H H29 2 0.1659 0.4352 0.1671 0.5
H H30 2 0.1683 0.3536 0.8595 0.5
H H31 2 0.1748 0.8481 0.3599 0.5
H H32 2 0.2072 0.1158 0.7188 0.5
H H33 2 0.2150 0.6289 0.2174 0.5
H H34 2 0.2199 0.4965 0.9486 1.0
H H35 2 0.2343 0.9999 0.4509 1.0
H H36 2 0.2367 0.9696 0.6893 0.5
H H37 2 0.2431 0.5369 0.2083 0.5
H H38 2 0.2432 0.0159 0.7010 0.5
H H39 2 0.2480 0.7807 0.4663 1.0
H H40 2 0.2573 0.1990 0.3648 1.0
H H41 2 0.2576 0.2769 0.9709 1.0
H H42 2 0.2580 0.4790 0.1898 0.5
H H43 2 0.2714 0.6967 0.8661 1.0
H H44 2 0.2729 0.9801 0.5758 1.0
H H45 2 0.2853 0.4844 0.0760 1.0
H H46 2 0.2888 0.7476 0.9717 1.0
H H47 2 0.2959 0.2464 0.4720 1.0
H H48 2 0.3028 0.6362 0.0257 1.0
H H49 2 0.3135 0.1320 0.5242 1.0
H H50 2 0.4288 0.3968 0.9178 1.0
H H51 2 0.4347 0.0390 0.6381 1.0
H H52 2 0.4394 0.5507 0.1375 1.0
H H53 2 0.4473 0.9060 0.4203 1.0
H H54 2 0.4675 0.7930 0.4839 1.0
H H55 2 0.4708 0.1065 0.3346 1.0
H H56 2 0.4764 0.2934 0.9859 1.0
H H57 2 0.4798 0.8927 0.5388 1.0
H H58 2 0.4833 0.5998 0.8375 1.0
H H59 2 0.4899 0.3992 0.0385 1.0
C C60 2 0.0005 0.3352 0.5284 1.0
C C61 2 0.0028 0.2273 0.9425 1.0
C C62 2 0.0046 0.6104 0.6239 1.0
C C63 2 0.0050 0.5021 0.6793 1.0
C C64 2 0.0075 0.9274 0.8022 1.0
C C65 2 0.0092 0.4686 0.8504 0.5
C C66 2 0.0105 0.8549 0.8305 1.0
C C67 2 0.0111 0.1272 0.1238 1.0
C C68 2 0.0114 0.1616 0.9746 1.0
C C69 2 0.0116 0.2680 0.5596 1.0
C C70 2 0.0143 0.9808 0.1816 1.0
C C71 2 0.0169 0.6590 0.6974 1.0
C C72 2 0.0210 0.3983 0.3302 1.0
C C73 2 0.0223 0.6762 0.1952 0.5
C C74 2 0.0279 0.1765 0.6906 0.5
C C75 2 0.0300 0.9676 0.3527 0.5
C C76 2 0.0306 0.8221 0.3228 0.5
C C77 2 0.0327 0.3189 0.8213 0.5
C C78 2 0.0333 0.0378 0.1087 1.0
C C79 2 0.0354 0.9626 0.1385 1.0
C C80 2 0.0447 0.5192 0.6054 1.0
C C81 2 0.0460 0.4516 0.6391 1.0
C C82 2 0.0472 0.4347 0.8481 0.5
C C83 2 0.0514 0.9252 0.3522 0.5
C C84 2 0.0606 0.0019 0.6577 0.5
C C85 2 0.0608 0.2156 0.1784 1.0
C C86 2 0.0638 0.0683 0.2363 1.0
C C87 2 0.0684 0.6774 0.6081 1.0
C C88 2 0.0690 0.4661 0.7155 1.0
C C89 2 0.0694 0.8383 0.3356 0.5
C C90 2 0.0736 0.3452 0.8293 0.5
C C91 2 0.0788 0.5001 0.1598 0.5
C C92 2 0.0832 0.7284 0.6807 1.0
C C93 2 0.0839 0.3766 0.8460 0.5
C C94 2 0.0840 0.6202 0.7362 1.0
C C95 2 0.0842 0.6472 0.1991 0.5
C C96 2 0.0906 0.8759 0.3471 0.5
C C97 2 0.0936 0.1371 0.6959 0.5
C C98 2 0.0936 0.1859 0.1043 1.0
C C99 2 0.0966 0.9914 0.6646 0.5
C C100 2 0.0975 0.8289 0.9934 1.0
C C101 2 0.1009 0.9167 0.2106 1.0
C C102 2 0.1061 0.5276 0.7442 1.0
C C103 2 0.1073 0.3267 0.4958 1.0
C C104 2 0.1074 0.7375 0.6372 1.0
C C105 2 0.1133 0.6976 0.0575 1.0
C C106 2 0.1141 0.4980 0.1700 0.5
C C107 2 0.1251 0.2412 0.1384 1.0
C C108 2 0.1289 0.1930 0.5584 1.0
C C109 2 0.1297 0.2109 0.2149 1.0
C C110 2 0.1304 0.1356 0.2449 1.0
C C111 2 0.1306 0.9720 0.2442 1.0
C C112 2 0.1315 0.8728 0.5104 1.0
C C113 2 0.1391 0.0032 0.0736 1.0
C C114 2 0.1392 0.9321 0.5426 1.0
C C115 2 0.1411 0.3705 0.0144 1.0
C C116 2 0.1415 0.1052 0.7005 0.5
C C117 2 0.1418 0.8819 0.1218 1.0
C C118 2 0.1475 0.6126 0.2016 0.5
C C119 2 0.1481 0.4980 0.5716 1.0
C C120 2 0.1485 0.3682 0.6368 1.0
C C121 2 0.1493 0.4331 0.0456 1.0
C C122 2 0.1575 0.0439 0.6890 0.5
C C123 2 0.1577 0.0185 0.6833 0.5
C C124 2 0.1589 0.5583 0.1945 0.5
C C125 2 0.1731 0.3795 0.7136 1.0
C C126 2 0.1738 0.5238 0.1845 0.5
C C127 2 0.1740 0.6557 0.5728 1.0
C C128 2 0.1890 0.6680 0.7426 1.0
C C129 2 0.1895 0.7350 0.7091 1.0
C C130 2 0.1951 0.1535 0.0713 1.0
C C131 2 0.2022 0.8405 0.1946 1.0
C C132 2 0.2070 0.9072 0.0817 1.0
C C133 2 0.2133 0.5683 0.5546 1.0
C C134 2 0.2141 0.3312 0.6760 1.0
C C135 2 0.2142 0.7540 0.9935 1.0
C C136 2 0.2177 0.0598 0.0554 1.0
C C137 2 0.2218 0.8224 0.1492 1.0
C C138 2 0.2228 0.6876 0.0257 1.0
C C139 2 0.2231 0.2519 0.4943 1.0
C C140 2 0.2250 0.6051 0.9093 1.0
C C141 2 0.2257 0.1078 0.4106 1.0
C C142 2 0.2342 0.1841 0.5255 1.0
C C143 2 0.2394 0.7542 0.6199 1.0
C C144 2 0.2410 0.4754 0.7608 1.0
C C145 2 0.2532 0.3481 0.6019 1.0
C C146 2 0.2534 0.8211 0.4886 1.0
C C147 2 0.2543 0.4105 0.5697 1.0
C C148 2 0.2555 0.2602 0.1366 1.0
C C149 2 0.2607 0.9471 0.2602 1.0
C C150 2 0.2632 0.3192 0.9923 1.0
C C151 2 0.2651 0.2312 0.2136 1.0
C C152 2 0.2668 0.1097 0.2616 1.0
C C153 2 0.2680 0.9396 0.5535 1.0
C C154 2 0.2723 0.5168 0.9255 1.0
C C155 2 0.2796 0.4424 0.0545 1.0
C C156 2 0.2803 0.5533 0.3598 1.0
C C157 2 0.2818 0.7018 0.5795 1.0
C C158 2 0.2823 0.0213 0.4271 1.0
C C159 2 0.2830 0.3850 0.7418 1.0
C C160 2 0.2933 0.1042 0.8560 1.0
C C161 2 0.2951 0.0316 0.8840 1.0
C C162 2 0.2958 0.1396 0.3762 1.0
C C163 2 0.3034 0.6360 0.8768 1.0
C C164 2 0.3050 0.5628 0.3140 1.0
C C165 2 0.3057 0.4536 0.3696 1.0
C C166 2 0.3132 0.0865 0.8105 1.0
C C167 2 0.3141 0.6214 0.7582 1.0
C C168 2 0.3145 0.7512 0.6915 1.0
C C169 2 0.3161 0.9398 0.8682 1.0
C C170 2 0.3197 0.6100 0.3878 1.0
C C171 2 0.3276 0.2554 0.1756 1.0
C C172 2 0.3305 0.0178 0.2691 1.0
C C173 2 0.3310 0.1740 0.0700 1.0
C C174 2 0.3347 0.9970 0.7954 1.0
C C175 2 0.3367 0.9218 0.8247 1.0
C C176 2 0.3379 0.8141 0.2116 1.0
C C177 2 0.3397 0.5226 0.7676 1.0
C C178 2 0.3411 0.7602 0.6463 1.0
C C179 2 0.3448 0.4707 0.2954 1.0
C C180 2 0.3456 0.4042 0.3295 1.0
C C181 2 0.3487 0.8720 0.0708 1.0
C C182 2 0.3501 0.1689 0.2425 1.0
C C183 2 0.3598 0.5253 0.5426 1.0
C C184 2 0.3606 0.2258 0.1018 1.0
C C185 2 0.3610 0.2874 0.6633 1.0
C C186 2 0.3643 0.1744 0.8651 1.0
C C187 2 0.3660 0.0271 0.9231 1.0
C C188 2 0.3674 0.0228 0.0438 1.0
C C189 2 0.3677 0.4190 0.4060 1.0
C C190 2 0.3680 0.6298 0.2982 1.0
C C191 2 0.3684 0.8663 0.2434 1.0
C C192 2 0.3706 0.7849 0.1379 1.0
C C193 2 0.3837 0.8283 0.4990 1.0
C C194 2 0.3841 0.5724 0.4260 1.0
C C195 2 0.3849 0.6795 0.3709 1.0
C C196 2 0.3853 0.2979 0.6182 1.0
C C197 2 0.3875 0.4276 0.5518 1.0
C C198 2 0.3908 0.8876 0.5315 1.0
C C199 2 0.3931 0.3291 0.0010 1.0
C C200 2 0.3972 0.1449 0.7913 1.0
C C201 2 0.3974 0.4580 0.9075 1.0
C C202 2 0.4011 0.3917 0.0324 1.0
C C203 2 0.4022 0.8757 0.8976 1.0
C C204 2 0.4073 0.4788 0.4345 1.0
C C205 2 0.4087 0.6903 0.3273 1.0
C C206 2 0.4089 0.9656 0.4091 1.0
C C207 2 0.4193 0.6616 0.5681 1.0
C C208 2 0.4200 0.3450 0.7304 1.0
C C209 2 0.4224 0.0846 0.3582 1.0
C C210 2 0.4280 0.2001 0.8250 1.0
C C211 2 0.4287 0.5782 0.8597 1.0
C C212 2 0.4308 0.9309 0.0517 1.0
C C213 2 0.4314 0.9309 0.9312 1.0
C C214 2 0.4322 0.0946 0.9312 1.0
C C215 2 0.4324 0.1697 0.9016 1.0
C C216 2 0.4332 0.8093 0.0999 1.0
C C217 2 0.4375 0.0936 0.0529 1.0
C C218 2 0.4410 0.9628 0.7602 1.0
C C219 2 0.4436 0.8407 0.8086 1.0
C C220 2 0.4439 0.7803 0.1768 1.0
C C221 2 0.4463 0.6383 0.7404 1.0
C C222 2 0.4475 0.4497 0.2614 1.0
C C223 2 0.4477 0.7003 0.7080 1.0
C C224 2 0.4489 0.3198 0.3273 1.0
C C225 2 0.4594 0.5720 0.5493 1.0
C C226 2 0.4604 0.2936 0.6901 1.0
C C227 2 0.4732 0.3315 0.4034 1.0
C C228 2 0.4742 0.6080 0.2624 1.0
C C229 2 0.4753 0.4890 0.8747 1.0
C C230 2 0.4757 0.2185 0.1643 1.0
C C231 2 0.4785 0.9984 0.3744 1.0
C C232 2 0.4809 0.9803 0.2578 1.0
C C233 2 0.4865 0.4797 0.7556 1.0
C C234 2 0.4879 0.7161 0.6337 1.0
C C235 2 0.4898 0.6195 0.4331 1.0
C C236 2 0.4906 0.6862 0.3994 1.0
C C237 2 0.4926 0.1336 0.2322 1.0
C C238 2 0.4955 0.1136 0.7581 1.0
C C239 2 0.4972 0.2002 0.1188 1.0
]
|
[0.191,0.222,0.207,0.203,0.224,0.299,0.216,0.279,0.276,0.272,0.242,0.261,0.285,0.184,0.297,0.41,0.215,0.406,0.457,0.205,1.0,0.821,0.806,0.755,0.705,0.553,0.535,0.51,0.498,0.466,0.402,0.39,0.376,0.369,0.34,0.335,0.317,0.299,0.257,0.242]
|
COD
|
2016271
|
C14H19NO2Si
|
data_[Si4H76C56N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2780]
_cell_length_b [10.6940]
_cell_length_c [15.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH19C14NO2]
_chemical_formula_sum '[Si4 H76 C56 N4 O8]'
_cell_volume [1321.7788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2475 0.5641 0.7685 1.0
H H1 4 0.0190 0.1593 0.3091 1.0
H H2 4 0.0406 0.1854 0.4766 1.0
H H3 4 0.0496 0.2490 0.1591 1.0
H H4 4 0.0939 0.5976 0.0815 1.0
H H5 4 0.1198 0.1676 0.7453 1.0
H H6 4 0.1308 0.6603 0.9912 1.0
H H7 4 0.1413 0.6519 0.2681 1.0
H H8 4 0.2416 0.7009 0.4344 1.0
H H9 4 0.2923 0.1924 0.0725 1.0
H H10 4 0.2925 0.1499 0.3273 1.0
H H11 4 0.2936 0.0546 0.4097 1.0
H H12 4 0.3201 0.0938 0.6367 1.0
H H13 4 0.3275 0.5292 0.3592 1.0
H H14 4 0.3478 0.1686 0.9277 1.0
H H15 4 0.4292 0.6001 0.0819 1.0
H H16 4 0.4372 0.7384 0.8029 1.0
H H17 4 0.4421 0.5966 0.1889 1.0
H H18 4 0.4565 0.1180 0.5749 1.0
H H19 4 0.4961 0.1458 0.7664 1.0
C C20 4 0.0189 0.2039 0.7100 1.0
C C21 4 0.0631 0.7092 0.2314 1.0
C C22 4 0.0771 0.6721 0.0434 1.0
C C23 4 0.1502 0.7150 0.5961 1.0
C C24 4 0.2169 0.6100 0.5505 1.0
C C25 4 0.2373 0.0090 0.0924 1.0
C C26 4 0.2523 0.6216 0.4630 1.0
C C27 4 0.2834 0.1121 0.0452 1.0
C C28 4 0.3025 0.5192 0.4177 1.0
C C29 4 0.3161 0.0981 0.9589 1.0
C C30 4 0.3305 0.0670 0.3515 1.0
C C31 4 0.4373 0.0824 0.6325 1.0
C C32 4 0.4527 0.6495 0.7880 1.0
C C33 4 0.4813 0.5571 0.1374 1.0
N N34 4 0.1485 0.7030 0.6809 1.0
O O35 4 0.0941 0.6063 0.8226 1.0
O O36 4 0.2133 0.0320 0.1773 1.0
]
|
[0.278,0.296,0.305,0.157,0.511,0.259,0.218,0.22,0.513,0.233,0.173,0.242,0.488,0.257,0.433,0.474,0.419,0.42,0.456,0.152,1.0,0.599,0.574,0.546,0.535,0.5,0.497,0.462,0.436,0.432,0.392,0.39,0.369,0.334,0.313,0.304,0.286,0.282,0.272,0.272]
|
COD
|
2015931
|
Ag3F2H4NO6P2
|
data_[Ag24P16N8O48F16]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [32.3932]
_cell_length_b [5.5976]
_cell_length_c [9.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ag3P2N(O3F)2]
_chemical_formula_sum '[Ag24 P16 N8 O48 F16]'
_cell_volume [1686.5243]
_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
[
Ag Ag0 4 0.0391 0.6667 0.6735 1.0
Ag Ag1 4 0.0397 0.2404 0.1747 1.0
Ag Ag2 4 0.2104 0.2054 0.0061 1.0
Ag Ag3 4 0.2108 0.7034 0.5025 1.0
Ag Ag4 4 0.2496 0.2118 0.7503 1.0
Ag Ag5 2 0.0000 0.1506 0.5000 1.0
Ag Ag6 2 0.0000 0.7541 0.0000 1.0
P P7 4 0.0611 0.1551 0.8598 1.0
P P8 4 0.0622 0.7499 0.3611 1.0
P P9 4 0.1883 0.1978 0.3150 1.0
P P10 4 0.1887 0.7026 0.8154 1.0
N N11 4 0.1250 0.2181 0.5919 1.0
N N12 4 0.1260 0.6813 0.0875 1.0
O O13 4 0.0405 0.3154 0.9460 1.0
O O14 4 0.0407 0.5883 0.4405 1.0
O O15 4 0.0516 0.8978 0.8718 1.0
O O16 4 0.0528 0.0163 0.3718 1.0
O O17 4 0.0571 0.6633 0.2091 1.0
O O18 4 0.0572 0.2361 0.7100 1.0
O O19 4 0.1928 0.9643 0.7928 1.0
O O20 4 0.1947 0.0308 0.1999 1.0
O O21 4 0.1961 0.4546 0.2917 1.0
O O22 4 0.1965 0.5444 0.6986 1.0
O O23 4 0.2091 0.1105 0.4663 1.0
O O24 4 0.2102 0.6132 0.9655 1.0
F F25 4 0.1117 0.1805 0.9392 1.0
F F26 4 0.1124 0.7283 0.4419 1.0
F F27 4 0.1376 0.1973 0.2938 1.0
F F28 4 0.1383 0.6811 0.7945 1.0
]
|
[0.212,0.212,0.245,0.189,0.756,0.423,0.43,0.43,0.406,0.819,0.852,0.484,0.78,0.806,0.756,0.387,0.859,0.806,0.519,0.569,1.0,0.965,0.736,0.679,0.454,0.371,0.25,0.248,0.247,0.206,0.205,0.2,0.184,0.182,0.174,0.156,0.141,0.14,0.129,0.128]
|
COD
|
2231916
|
C20H23NOS2
|
data_[H92C80S8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8943]
_cell_length_b [9.8078]
_cell_length_c [24.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C20S2NO]
_chemical_formula_sum '[H92 C80 S8 N4 O4]'
_cell_volume [1849.3820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0071 0.1251 0.7263 1.0
H H1 4 0.0135 0.0292 0.6408 1.0
H H2 4 0.0968 0.6524 0.9812 1.0
H H3 4 0.1103 0.5020 0.9577 1.0
H H4 4 0.1429 0.1467 0.1512 1.0
H H5 4 0.1665 0.6912 0.5591 1.0
H H6 4 0.1842 0.2291 0.9572 1.0
H H7 4 0.2286 0.2199 0.5854 1.0
H H8 4 0.2518 0.5563 0.4938 1.0
H H9 4 0.2542 0.2027 0.2716 1.0
H H10 4 0.2854 0.5831 0.9889 1.0
H H11 4 0.2994 0.1446 0.3695 1.0
H H12 4 0.3123 0.1556 0.8032 1.0
H H13 4 0.3415 0.2010 0.5036 1.0
H H14 4 0.3473 0.5844 0.7655 1.0
H H15 4 0.3485 0.1258 0.7152 1.0
H H16 4 0.3671 0.7093 0.4400 1.0
H H17 4 0.3771 0.1636 0.9724 1.0
H H18 4 0.3773 0.6151 0.3546 1.0
H H19 4 0.4091 0.5441 0.7112 1.0
H H20 4 0.4110 0.0156 0.3593 1.0
H H21 4 0.4465 0.2302 0.2172 1.0
H H22 4 0.4953 0.1217 0.4082 1.0
C C23 4 0.0650 0.6022 0.8585 1.0
C C24 4 0.0690 0.6591 0.8075 1.0
C C25 4 0.1435 0.5354 0.6115 1.0
C C26 4 0.1639 0.1050 0.1190 1.0
C C27 4 0.1661 0.5920 0.9640 1.0
C C28 4 0.1752 0.6514 0.9086 1.0
C C29 4 0.1779 0.5954 0.5645 1.0
C C30 4 0.1841 0.7342 0.3059 1.0
C C31 4 0.2150 0.1844 0.0798 1.0
C C32 4 0.2287 0.5147 0.5257 1.0
C C33 4 0.2465 0.1258 0.0324 1.0
C C34 4 0.2618 0.7222 0.7003 1.0
C C35 4 0.2907 0.7432 0.4062 1.0
C C36 4 0.2913 0.2120 0.9874 1.0
C C37 4 0.2966 0.6864 0.3554 1.0
C C38 4 0.3390 0.6861 0.1623 1.0
C C39 4 0.3556 0.2362 0.7869 1.0
C C40 4 0.3933 0.6212 0.7351 1.0
C C41 4 0.4174 0.1118 0.3703 1.0
C C42 4 0.4306 0.1903 0.7399 1.0
S S43 4 0.0624 0.6359 0.6589 1.0
S S44 4 0.1812 0.6497 0.2424 1.0
N N45 4 0.4864 0.1918 0.3312 1.0
O O46 4 0.2424 0.6113 0.1275 1.0
]
|
[0.26,0.294,0.201,0.625,0.447,0.226,0.293,0.164,0.324,0.199,0.407,0.477,0.409,0.279,0.237,0.253,0.27,0.457,0.334,0.193,1.0,0.984,0.975,0.923,0.902,0.802,0.776,0.775,0.746,0.739,0.735,0.706,0.61,0.609,0.59,0.587,0.546,0.534,0.52,0.497]
|
COD
|
2229337
|
C21H20ClN3O3
|
data_[H40C42N6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1821]
_cell_length_b [9.0741]
_cell_length_c [13.3792]
_cell_angle_alpha [79.7480]
_cell_angle_beta [80.1420]
_cell_angle_gamma [85.9100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C21N3ClO3]
_chemical_formula_sum '[H40 C42 N6 Cl2 O6]'
_cell_volume [962.1943]
_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 0.0352 0.6562 0.2827 1.0
H H1 2 0.0596 0.2275 0.5483 1.0
H H2 2 0.0635 0.5437 0.3823 1.0
H H3 2 0.0891 0.8478 0.7069 1.0
H H4 2 0.1109 0.3840 0.1453 1.0
H H5 2 0.1216 0.1710 0.3839 1.0
H H6 2 0.1508 0.2523 0.8698 1.0
H H7 2 0.1840 0.5374 0.2784 1.0
H H8 2 0.2718 0.5871 0.0693 1.0
H H9 2 0.3144 0.4520 0.7950 1.0
H H10 2 0.3220 0.4127 0.5059 1.0
H H11 2 0.3501 0.0696 0.1341 1.0
H H12 2 0.3515 0.8382 0.9599 1.0
H H13 2 0.3551 0.9814 0.7752 1.0
H H14 2 0.3563 0.2889 0.4359 1.0
H H15 2 0.3626 0.8090 0.6353 1.0
H H16 2 0.3822 0.9535 0.3384 1.0
H H17 2 0.4059 0.0846 0.8463 1.0
H H18 2 0.4739 0.4237 0.4163 1.0
H H19 2 0.4819 0.2456 0.0119 1.0
C C20 2 0.0116 0.1870 0.4132 1.0
C C21 2 0.0256 0.7781 0.4886 1.0
C C22 2 0.1144 0.8240 0.6411 1.0
C C23 2 0.1174 0.6024 0.3201 1.0
C C24 2 0.1190 0.2982 0.0150 1.0
C C25 2 0.1526 0.3979 0.0753 1.0
C C26 2 0.1772 0.3186 0.9097 1.0
C C27 2 0.1900 0.7513 0.4446 1.0
C C28 2 0.2496 0.5188 0.0296 1.0
C C29 2 0.2745 0.4381 0.8652 1.0
C C30 2 0.2784 0.7999 0.5983 1.0
C C31 2 0.3142 0.5391 0.9246 1.0
C C32 2 0.3184 0.7621 0.5000 1.0
C C33 2 0.3382 0.7787 0.2675 1.0
C C34 2 0.4069 0.3563 0.4681 1.0
C C35 2 0.4243 0.6634 0.8794 1.0
C C36 2 0.4365 0.2097 0.6349 1.0
C C37 2 0.4450 0.1072 0.1563 1.0
C C38 2 0.4489 0.0212 0.7957 1.0
C C39 2 0.4514 0.8855 0.2978 1.0
C C40 2 0.4547 0.7892 0.9328 1.0
N N41 2 0.2237 0.7093 0.3456 1.0
N N42 2 0.4878 0.7303 0.4609 1.0
N N43 2 0.4888 0.3329 0.2102 1.0
Cl Cl44 2 0.0033 0.1432 0.0725 1.0
O O45 2 0.2880 0.2329 0.6648 1.0
O O46 2 0.3531 0.7532 0.1800 1.0
O O47 2 0.3892 0.2046 0.2334 1.0
]
|
[0.241,0.347,0.278,0.303,0.464,0.308,0.273,0.264,0.373,0.324,0.639,0.487,0.588,0.44,0.41,0.297,0.516,0.348,0.507,0.274,1.0,0.878,0.839,0.664,0.628,0.614,0.551,0.546,0.48,0.439,0.404,0.383,0.377,0.373,0.37,0.37,0.349,0.295,0.289,0.28]
|
COD
|
2215797
|
C14H20MnN10O10
|
data_[Mn2H40C28N20O20]
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 [P2_1/c]
_cell_length_a [7.9540]
_cell_length_b [10.3170]
_cell_length_c [13.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH20C14(NO)10]
_chemical_formula_sum '[Mn2 H40 C28 N20 O20]'
_cell_volume [1102.2101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0735 0.1944 0.6650 1.0
H H2 4 0.1679 0.5589 0.4821 1.0
H H3 4 0.1769 0.1974 0.5121 1.0
H H4 4 0.1925 0.6837 0.1956 1.0
H H5 4 0.1940 0.5456 0.5787 1.0
H H6 4 0.2955 0.6805 0.0425 1.0
H H7 4 0.3742 0.1959 0.8741 1.0
H H8 4 0.4471 0.7268 0.3911 1.0
H H9 4 0.4586 0.1494 0.1575 1.0
H H10 4 0.4620 0.1146 0.8226 1.0
C C11 4 0.1175 0.1197 0.6396 1.0
C C12 4 0.1229 0.0045 0.6919 1.0
C C13 4 0.1793 0.1209 0.5486 1.0
C C14 4 0.1891 0.6080 0.1581 1.0
C C15 4 0.2452 0.0084 0.5111 1.0
C C16 4 0.2504 0.6055 0.0669 1.0
C C17 4 0.3071 0.0091 0.4133 1.0
N N18 4 0.0552 0.0024 0.7876 1.0
N N19 4 0.3141 0.1144 0.3565 1.0
N N20 4 0.3622 0.5958 0.8691 1.0
N N21 4 0.3757 0.0723 0.2748 1.0
N N22 4 0.4043 0.5536 0.7822 1.0
O O23 4 0.0104 0.6004 0.6842 1.0
O O24 4 0.0673 0.5980 0.3365 1.0
O O25 4 0.2359 0.5430 0.5278 1.0
O O26 4 0.4090 0.1225 0.8743 1.0
O O27 4 0.4976 0.6569 0.3972 1.0
]
|
[0.307,0.552,0.639,0.45,0.18,0.396,0.258,0.353,0.535,0.791,0.589,0.332,0.429,0.882,0.447,0.592,0.623,0.896,0.588,0.284,1.0,0.465,0.463,0.299,0.29,0.289,0.275,0.256,0.247,0.235,0.228,0.226,0.224,0.222,0.218,0.217,0.215,0.208,0.204,0.199]
|
COD
|
2209134
|
C13H19N3S2
|
data_[H38C26S4N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9340]
_cell_length_b [8.3979]
_cell_length_c [13.8832]
_cell_angle_alpha [89.3430]
_cell_angle_beta [84.0710]
_cell_angle_gamma [70.3210]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C13S2N3]
_chemical_formula_sum '[H38 C26 S4 N6]'
_cell_volume [756.9091]
_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 0.0351 0.7054 0.5088 1.0
H H1 2 0.0396 0.9541 0.4134 1.0
H H2 2 0.0498 0.7355 0.2603 1.0
H H3 2 0.0564 0.9808 0.6831 1.0
H H4 2 0.0611 0.3345 0.3329 1.0
H H5 2 0.1216 0.6781 0.3625 1.0
H H6 2 0.1819 0.9283 0.3153 1.0
H H7 2 0.2019 0.0704 0.9773 1.0
H H8 2 0.2239 0.2439 0.0040 1.0
H H9 2 0.2335 0.3801 0.7866 1.0
H H10 2 0.2943 0.0967 0.7537 1.0
H H11 2 0.3067 0.3682 0.2036 1.0
H H12 2 0.3421 0.0798 0.0572 1.0
H H13 2 0.3685 0.7303 0.6060 1.0
H H14 2 0.4203 0.3726 0.7106 1.0
H H15 2 0.4573 0.2675 0.8051 1.0
H H16 2 0.4606 0.7703 0.4473 1.0
H H17 2 0.4703 0.0982 0.6730 1.0
H H18 2 0.4934 0.6042 0.9172 1.0
C C19 2 0.0225 0.7648 0.3289 1.0
C C20 2 0.0493 0.9315 0.3451 1.0
C C21 2 0.0999 0.2885 0.4725 1.0
C C22 2 0.1582 0.3124 0.3772 1.0
C C23 2 0.2024 0.7010 0.9421 1.0
C C24 2 0.2175 0.1385 0.0290 1.0
C C25 2 0.2410 0.2552 0.5416 1.0
C C26 2 0.3397 0.1668 0.7069 1.0
C C27 2 0.3581 0.3043 0.3451 1.0
C C28 2 0.3648 0.3088 0.7565 1.0
C C29 2 0.4120 0.3290 0.2434 1.0
C C30 2 0.4418 0.2500 0.5087 1.0
C C31 2 0.4973 0.2740 0.4132 1.0
S S32 2 0.0013 0.1789 0.1199 1.0
S S33 2 0.1796 0.6437 0.0570 1.0
N N34 2 0.1845 0.2316 0.6366 1.0
N N35 2 0.3844 0.6587 0.8904 1.0
N N36 2 0.4025 0.7007 0.7937 1.0
]
|
[0.25,0.252,0.279,0.17,0.311,0.232,0.382,0.292,0.502,0.478,0.227,0.362,0.448,0.306,0.356,0.192,0.279,0.276,0.531,0.355,1.0,0.722,0.457,0.454,0.303,0.246,0.229,0.224,0.223,0.218,0.195,0.189,0.165,0.164,0.158,0.158,0.142,0.14,0.138,0.136]
|
COD
|
2210715
|
C27H31N5NiO12
|
data_[Ni4H124C108N20O48]
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 [11.2465]
_cell_length_b [11.4857]
_cell_length_c [21.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH31C27N5O12]
_chemical_formula_sum '[Ni4 H124 C108 N20 O48]'
_cell_volume [2786.8537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.2253 0.5762 0.7593 1.0
H H1 4 0.0072 0.1378 0.8396 1.0
H H2 4 0.0154 0.0378 0.6440 1.0
H H3 4 0.0436 0.7390 0.5233 1.0
H H4 4 0.0443 0.2403 0.3134 1.0
H H5 4 0.0636 0.0399 0.4539 1.0
H H6 4 0.0650 0.1430 0.1841 1.0
H H7 4 0.0721 0.0685 0.0702 1.0
H H8 4 0.0928 0.7355 0.4252 1.0
H H9 4 0.0968 0.5147 0.3092 1.0
H H10 4 0.1299 0.1689 0.6783 1.0
H H11 4 0.1410 0.7145 0.2317 1.0
H H12 4 0.1452 0.0493 0.9793 1.0
H H13 4 0.1724 0.2453 0.7397 1.0
H H14 4 0.1827 0.6836 0.1067 1.0
H H15 4 0.2051 0.0722 0.8031 1.0
H H16 4 0.2296 0.5150 0.2227 1.0
H H17 4 0.2890 0.6870 0.8715 1.0
H H18 4 0.3643 0.2443 0.4875 1.0
H H19 4 0.3649 0.1820 0.7466 1.0
H H20 4 0.3683 0.6109 0.0882 1.0
H H21 4 0.3721 0.2254 0.1931 1.0
H H22 4 0.3803 0.6849 0.3025 1.0
H H23 4 0.3969 0.2078 0.3884 1.0
H H24 4 0.4045 0.1420 0.2842 1.0
H H25 4 0.4089 0.6204 0.9891 1.0
H H26 4 0.4091 0.1016 0.6313 1.0
H H27 4 0.4270 0.5637 0.2139 1.0
H H28 4 0.4535 0.5969 0.5748 1.0
H H29 4 0.4554 0.7367 0.3663 1.0
H H30 4 0.4772 0.5186 0.8447 1.0
H H31 4 0.4963 0.6171 0.6803 1.0
C C32 4 0.0052 0.6886 0.6975 1.0
C C33 4 0.0398 0.1241 0.7492 1.0
C C34 4 0.0567 0.5216 0.8410 1.0
C C35 4 0.1012 0.2103 0.7123 1.0
C C36 4 0.1194 0.7314 0.0173 1.0
C C37 4 0.1316 0.0721 0.4402 1.0
C C38 4 0.1329 0.0319 0.7795 1.0
C C39 4 0.1496 0.7334 0.9589 1.0
C C40 4 0.1497 0.0487 0.3803 1.0
C C41 4 0.1499 0.0350 0.0717 1.0
C C42 4 0.1923 0.0232 0.0175 1.0
C C43 4 0.2010 0.6859 0.0663 1.0
C C44 4 0.2123 0.1420 0.4796 1.0
C C45 4 0.2181 0.5011 0.6302 1.0
C C46 4 0.2537 0.0963 0.3603 1.0
C C47 4 0.3059 0.5275 0.5192 1.0
C C48 4 0.3104 0.6434 0.0554 1.0
C C49 4 0.3114 0.1943 0.4604 1.0
C C50 4 0.3303 0.1718 0.4018 1.0
C C51 4 0.3336 0.6491 0.9962 1.0
C C52 4 0.3349 0.5522 0.6301 1.0
C C53 4 0.3761 0.5637 0.5746 1.0
C C54 4 0.4051 0.7424 0.8257 1.0
C C55 4 0.4162 0.5977 0.6846 1.0
C C56 4 0.4197 0.2357 0.7300 1.0
C C57 4 0.4599 0.0672 0.6688 1.0
C C58 4 0.4785 0.6657 0.7891 1.0
N N59 4 0.0654 0.5629 0.7880 1.0
N N60 4 0.1956 0.1591 0.5424 1.0
N N61 4 0.2550 0.6933 0.9483 1.0
N N62 4 0.3519 0.5440 0.4628 1.0
N N63 4 0.3890 0.6137 0.7379 1.0
O O64 4 0.0186 0.2003 0.1870 1.0
O O65 4 0.1122 0.1064 0.5600 1.0
O O66 4 0.1310 0.7210 0.7132 1.0
O O67 4 0.1702 0.5446 0.2358 1.0
O O68 4 0.1736 0.0140 0.1796 1.0
O O69 4 0.2653 0.2245 0.5766 1.0
O O70 4 0.2783 0.0741 0.3061 1.0
O O71 4 0.2978 0.0034 0.9150 1.0
O O72 4 0.3008 0.6793 0.8346 1.0
O O73 4 0.3862 0.5046 0.1994 1.0
O O74 4 0.4432 0.6042 0.4643 1.0
O O75 4 0.4642 0.1791 0.2756 1.0
]
|
[0.323,0.182,0.262,0.276,0.178,0.338,0.295,0.575,0.216,0.475,0.315,0.298,0.569,0.33,0.354,0.445,0.22,0.34,0.177,0.478,1.0,0.743,0.661,0.553,0.551,0.484,0.437,0.371,0.363,0.361,0.356,0.334,0.324,0.324,0.32,0.319,0.291,0.279,0.261,0.258]
|
COD
|
2215749
|
C16H14O3
|
data_[H56C64O12]
loop_
_atom_type_symbol
_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 [Pca2_1]
_cell_length_a [25.4158]
_cell_length_b [3.9662]
_cell_length_c [12.6046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H14C16O3]
_chemical_formula_sum '[H56 C64 O12]'
_cell_volume [1270.5959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0349 0.7719 0.1826 1.0
H H1 4 0.0359 0.1036 0.7938 1.0
H H2 4 0.0434 0.4693 0.5404 1.0
H H3 4 0.0781 0.8435 0.9377 1.0
H H4 4 0.1035 0.1995 0.9068 1.0
H H5 4 0.1128 0.0449 0.0226 1.0
H H6 4 0.1133 0.3450 0.4285 1.0
H H7 4 0.1139 0.6321 0.7428 1.0
H H8 4 0.1203 0.5488 0.1489 1.0
H H9 4 0.1276 0.8664 0.5759 1.0
H H10 4 0.1747 0.2112 0.3095 1.0
H H11 4 0.1797 0.6596 0.8735 1.0
H H12 4 0.2412 0.9298 0.3362 1.0
H H13 4 0.2416 0.2720 0.5070 1.0
C C14 4 0.0028 0.3013 0.9286 1.0
C C15 4 0.0056 0.2138 0.8213 1.0
C C16 4 0.0366 0.7093 0.2553 1.0
C C17 4 0.0417 0.5313 0.4677 1.0
C C18 4 0.0813 0.5430 0.2924 1.0
C C19 4 0.0832 0.4564 0.4010 1.0
C C20 4 0.0876 0.0677 0.9642 1.0
C C21 4 0.1243 0.4684 0.2194 1.0
C C22 4 0.1464 0.7407 0.7275 1.0
C C23 4 0.1544 0.8801 0.6283 1.0
C C24 4 0.1689 0.2989 0.2404 1.0
C C25 4 0.1854 0.7576 0.8057 1.0
C C26 4 0.2019 0.0411 0.6051 1.0
C C27 4 0.2087 0.2478 0.1576 1.0
C C28 4 0.2323 0.9182 0.7831 1.0
C C29 4 0.2419 0.0655 0.6829 1.0
O O30 4 0.0413 0.2359 0.0016 1.0
O O31 4 0.2017 0.3625 0.0664 1.0
O O32 4 0.2080 0.1731 0.5067 1.0
]
|
[0.798,0.155,0.515,0.516,0.273,0.264,0.802,0.534,0.246,0.261,0.828,0.548,0.233,0.11,0.842,0.808,0.797,0.942,0.077,0.529,1.0,0.432,0.314,0.312,0.245,0.176,0.126,0.116,0.112,0.088,0.085,0.079,0.069,0.065,0.053,0.05,0.042,0.041,0.041,0.041]
|
COD
|
2013009
|
C6H7Cl2N
|
data_[H28C24N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9273]
_cell_length_b [12.7210]
_cell_length_c [7.4773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6NCl2]
_chemical_formula_sum '[H28 C24 N4 Cl8]'
_cell_volume [736.4957]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0142 0.1264 0.4084 1.0
H H1 4 0.0750 0.6223 0.7614 1.0
H H2 4 0.1090 0.2341 0.3771 1.0
H H3 4 0.2490 0.5864 0.3240 1.0
H H4 4 0.3470 0.5632 0.9188 1.0
H H5 4 0.4380 0.1855 0.4610 1.0
H H6 4 0.4938 0.1358 0.0111 1.0
C C7 4 0.0336 0.1772 0.3145 1.0
C C8 4 0.1351 0.7222 0.2827 1.0
C C9 4 0.1641 0.6712 0.8080 1.0
C C10 4 0.3249 0.6363 0.9023 1.0
C C11 4 0.4194 0.6863 0.4426 1.0
C C12 4 0.4526 0.7085 0.9719 1.0
N N13 4 0.2641 0.6548 0.3487 1.0
Cl Cl14 4 0.1371 0.1123 0.1542 1.0
Cl Cl15 4 0.2595 0.0674 0.7309 1.0
]
|
[0.313,0.205,0.155,0.438,0.413,0.521,0.2,0.305,0.464,0.315,0.516,0.418,0.271,0.418,0.64,0.324,0.711,0.422,0.479,0.891,1.0,0.667,0.616,0.577,0.514,0.51,0.492,0.437,0.422,0.307,0.289,0.275,0.275,0.265,0.254,0.225,0.221,0.217,0.211,0.208]
|
COD
|
2015079
|
C17H8Br2O3
|
data_[H32C68Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.6440]
_cell_length_b [6.2536]
_cell_length_c [7.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C17Br2O3]
_chemical_formula_sum '[H32 C68 Br8 O12]'
_cell_volume [1399.4757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0404 0.0688 0.7763 1.0
H H1 8 0.1278 0.1169 0.2068 1.0
H H2 8 0.1387 0.4123 0.9908 1.0
H H3 8 0.1982 0.3334 0.5006 1.0
C C4 8 0.0373 0.3869 0.7003 1.0
C C5 8 0.0537 0.1838 0.7269 1.0
C C6 8 0.0954 0.1777 0.6654 1.0
C C7 8 0.1002 0.3835 0.6029 1.0
C C8 8 0.1301 0.0251 0.6667 1.0
C C9 8 0.1372 0.4480 0.5368 1.0
C C10 8 0.1678 0.0910 0.6069 1.0
C C11 8 0.1717 0.2971 0.5416 1.0
C C12 4 0.0000 0.4925 0.2500 1.0
Br Br13 8 0.2180 0.1023 0.1179 1.0
O O14 8 0.0649 0.4863 0.1234 1.0
O O15 4 0.0000 0.2969 0.2500 1.0
]
|
[0.578,0.917,0.415,0.712,0.29,0.695,0.52,0.381,0.656,0.972,0.276,0.376,0.891,0.244,0.476,0.545,0.325,0.667,0.776,0.878,1.0,0.722,0.719,0.662,0.57,0.538,0.528,0.512,0.509,0.505,0.471,0.405,0.397,0.384,0.369,0.364,0.333,0.316,0.309,0.305]
|
COD
|
2227392
|
C68H64Gd2N4O21
|
data_[Gd4H128C136N8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.7436]
_cell_length_b [16.2654]
_cell_length_c [18.4311]
_cell_angle_alpha [83.5200]
_cell_angle_beta [72.1100]
_cell_angle_gamma [71.1000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2H64C68N4O21]
_chemical_formula_sum '[Gd4 H128 C136 N8 O42]'
_cell_volume [3169.3935]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.1316 0.7070 0.6963 1.0
Gd Gd1 2 0.2716 0.8643 0.7833 1.0
H H2 2 0.0228 0.1183 0.5156 1.0
H H3 2 0.0296 0.3448 0.9481 1.0
H H4 2 0.0306 0.4765 0.8870 1.0
H H5 2 0.0442 0.9394 0.7394 1.0
H H6 2 0.0579 0.0095 0.7511 1.0
H H7 2 0.0662 0.0794 0.0920 1.0
H H8 2 0.0698 0.3734 0.1036 1.0
H H9 2 0.0741 0.5437 0.4432 1.0
H H10 2 0.0794 0.7456 0.9655 1.0
H H11 2 0.0834 0.4058 0.2394 1.0
H H12 2 0.0860 0.9748 0.5543 1.0
H H13 2 0.0902 0.2293 0.4428 1.0
H H14 2 0.0965 0.9427 0.0465 1.0
H H15 2 0.0981 0.6728 0.1931 1.0
H H16 2 0.1039 0.8133 0.1783 1.0
H H17 2 0.1148 0.6760 0.4456 1.0
H H18 2 0.1153 0.5383 0.2286 1.0
H H19 2 0.1258 0.2006 0.0921 1.0
H H20 2 0.1318 0.3945 0.4403 1.0
H H21 2 0.1568 0.0732 0.8570 1.0
H H22 2 0.1640 0.1180 0.6354 1.0
H H23 2 0.1728 0.2572 0.6112 1.0
H H24 2 0.1751 0.0156 0.3682 1.0
H H25 2 0.1881 0.2063 0.8431 1.0
H H26 2 0.1954 0.8706 0.3799 1.0
H H27 2 0.2201 0.3717 0.6193 1.0
H H28 2 0.2241 0.7069 0.9276 1.0
H H29 2 0.2309 0.8841 0.0491 1.0
H H30 2 0.2450 0.5058 0.6149 1.0
H H31 2 0.2556 0.6742 0.4239 1.0
H H32 2 0.2580 0.8315 0.5316 1.0
H H33 2 0.2726 0.2699 0.0385 1.0
H H34 2 0.2767 0.3093 0.8530 1.0
H H35 2 0.2835 0.1275 0.2826 1.0
H H36 2 0.2882 0.1272 0.1969 1.0
H H37 2 0.2949 0.2666 0.4371 1.0
H H38 2 0.2963 0.4452 0.8239 1.0
H H39 2 0.3081 0.3209 0.2645 1.0
H H40 2 0.3106 0.4113 0.9735 1.0
H H41 2 0.3128 0.5435 0.9148 1.0
H H42 2 0.3172 0.7328 0.2375 1.0
H H43 2 0.3396 0.9908 0.1444 1.0
H H44 2 0.3499 0.4483 0.3031 1.0
H H45 2 0.3516 0.5886 0.2734 1.0
H H46 2 0.3523 0.2990 0.1779 1.0
H H47 2 0.3577 0.5581 0.7120 1.0
H H48 2 0.3602 0.8445 0.1555 1.0
H H49 2 0.3737 0.6271 0.7320 1.0
H H50 2 0.3829 0.1087 0.4251 1.0
H H51 2 0.3971 0.9681 0.9430 1.0
H H52 2 0.3972 0.6761 0.1010 1.0
H H53 2 0.3976 0.8327 0.5090 1.0
H H54 2 0.4028 0.7630 0.9811 1.0
H H55 2 0.4072 0.5470 0.0546 1.0
H H56 2 0.4085 0.4050 0.0846 1.0
H H57 2 0.4095 0.5296 0.4610 1.0
H H58 2 0.4447 0.9664 0.4642 1.0
H H59 2 0.4537 0.0914 0.9406 1.0
H H60 2 0.4700 0.3807 0.4558 1.0
H H61 2 0.4782 0.9733 0.7082 1.0
H H62 2 0.4802 0.2418 0.6394 1.0
H H63 2 0.4827 0.8957 0.3114 1.0
H H64 2 0.4974 0.3794 0.6185 1.0
H H65 2 0.4982 0.2470 0.9969 1.0
C C66 2 0.0199 0.4518 0.2670 1.0
C C67 2 0.0381 0.5273 0.0725 1.0
C C68 2 0.0394 0.6062 0.0360 1.0
C C69 2 0.0399 0.3095 0.7076 1.0
C C70 2 0.0403 0.5314 0.2605 1.0
C C71 2 0.0436 0.7139 0.2294 1.0
C C72 2 0.0455 0.7992 0.2207 1.0
C C73 2 0.0513 0.3986 0.6982 1.0
C C74 2 0.1080 0.0877 0.5049 1.0
C C75 2 0.1099 0.1608 0.6703 1.0
C C76 2 0.1101 0.1760 0.2661 1.0
C C77 2 0.1168 0.2444 0.6556 1.0
C C78 2 0.1211 0.7056 0.8575 1.0
C C79 2 0.1388 0.4546 0.0484 1.0
C C80 2 0.1416 0.6138 0.9764 1.0
C C81 2 0.1433 0.6986 0.9342 1.0
C C82 2 0.1448 0.0812 0.0615 1.0
C C83 2 0.1463 0.0015 0.5281 1.0
C C84 2 0.1537 0.5111 0.4466 1.0
C C85 2 0.1577 0.4155 0.6501 1.0
C C86 2 0.1719 0.4967 0.6474 1.0
C C87 2 0.1721 0.6796 0.5389 1.0
C C88 2 0.1798 0.1542 0.0609 1.0
C C89 2 0.1856 0.9294 0.0203 1.0
C C90 2 0.1880 0.4215 0.4447 1.0
C C91 2 0.1924 0.6516 0.4596 1.0
C C92 2 0.1965 0.1278 0.4659 1.0
C C93 2 0.2111 0.8971 0.9418 1.0
C C94 2 0.2129 0.9813 0.3250 1.0
C C95 2 0.2250 0.8945 0.3323 1.0
C C96 2 0.2252 0.0101 0.0170 1.0
C C97 2 0.2301 0.0796 0.8223 1.0
C C98 2 0.2343 0.5537 0.4535 1.0
C C99 2 0.2420 0.4605 0.9894 1.0
C C100 2 0.2428 0.5397 0.9543 1.0
C C101 2 0.2429 0.1149 0.2485 1.0
C C102 2 0.2481 0.1600 0.8141 1.0
C C103 2 0.2555 0.0198 0.2551 1.0
C C104 2 0.2722 0.9545 0.5132 1.0
C C105 2 0.2812 0.8424 0.2690 1.0
C C106 2 0.2940 0.1589 0.0147 1.0
C C107 2 0.3061 0.3722 0.4493 1.0
C C108 2 0.3082 0.8541 0.6226 1.0
C C109 2 0.3105 0.9668 0.1921 1.0
C C110 2 0.3126 0.8613 0.5394 1.0
C C111 2 0.3209 0.3219 0.8040 1.0
C C112 2 0.3226 0.0818 0.4510 1.0
C C113 2 0.3233 0.8789 0.1986 1.0
C C114 2 0.3339 0.4037 0.7859 1.0
C C115 2 0.3411 0.0152 0.9726 1.0
C C116 2 0.3530 0.5027 0.4568 1.0
C C117 2 0.3557 0.1718 0.7627 1.0
C C118 2 0.3594 0.9965 0.4745 1.0
C C119 2 0.3614 0.4677 0.2527 1.0
C C120 2 0.3625 0.5518 0.2351 1.0
C C121 2 0.3740 0.2591 0.7488 1.0
C C122 2 0.3744 0.3199 0.2174 1.0
C C123 2 0.3754 0.0890 0.9711 1.0
C C124 2 0.3770 0.4113 0.1972 1.0
C C125 2 0.3796 0.5817 0.1611 1.0
C C126 2 0.3895 0.4133 0.4542 1.0
C C127 2 0.3957 0.4421 0.1232 1.0
C C128 2 0.3960 0.5271 0.1048 1.0
C C129 2 0.4180 0.0212 0.7350 1.0
C C130 2 0.4413 0.2821 0.6784 1.0
C C131 2 0.4427 0.0998 0.7231 1.0
C C132 2 0.4503 0.3656 0.6661 1.0
C C133 2 0.4950 0.2558 0.2269 1.0
N N134 2 0.0304 0.1381 0.7311 1.0
N N135 2 0.0856 0.5633 0.6895 1.0
N N136 2 0.3126 0.0101 0.7829 1.0
N N137 2 0.3958 0.4271 0.7185 1.0
O O138 2 0.0165 0.1481 0.2934 1.0
O O139 2 0.0660 0.7274 0.5764 1.0
O O140 2 0.0825 0.6523 0.8354 1.0
O O141 2 0.0842 0.9591 0.7543 1.0
O O142 2 0.0936 0.2559 0.2547 1.0
O O143 2 0.1359 0.9334 0.9033 1.0
O O144 2 0.1417 0.3742 0.0821 1.0
O O145 2 0.1430 0.7686 0.8136 1.0
O O146 2 0.1648 0.2125 0.4412 1.0
O O147 2 0.2572 0.8012 0.6660 1.0
O O148 2 0.2606 0.6545 0.5686 1.0
O O149 2 0.2910 0.7561 0.2792 1.0
O O150 2 0.3084 0.8356 0.9133 1.0
O O151 2 0.3268 0.6116 0.7155 1.0
O O152 2 0.3304 0.2321 0.0119 1.0
O O153 2 0.3451 0.2837 0.4490 1.0
O O154 2 0.3523 0.8999 0.6485 1.0
O O155 2 0.3780 0.6668 0.1472 1.0
O O156 2 0.4137 0.7179 0.7761 1.0
O O157 2 0.4425 0.7331 0.0087 1.0
O O158 2 0.4959 0.8229 0.7640 1.0
]
|
[0.225,0.267,0.249,0.313,0.392,0.304,0.112,0.342,0.269,0.403,0.38,0.121,0.29,0.456,0.214,0.472,0.185,0.374,0.214,0.438,1.0,0.755,0.685,0.64,0.62,0.599,0.582,0.552,0.531,0.529,0.511,0.51,0.506,0.502,0.499,0.496,0.487,0.481,0.479,0.473]
|
COD
|
2229331
|
C33H31N7O14Zr
|
data_[Zr4H124C132N28O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.7190]
_cell_length_b [10.5360]
_cell_length_c [18.7810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrH31C33(NO2)7]
_chemical_formula_sum '[Zr4 H124 C132 N28 O56]'
_cell_volume [3510.9960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0728 0.7500 1.0
H H1 8 0.0357 0.2350 0.5305 1.0
H H2 8 0.0604 0.2818 0.0800 1.0
H H3 8 0.0681 0.4524 0.9571 1.0
H H4 8 0.0822 0.4679 0.2023 1.0
H H5 8 0.1130 0.4371 0.5079 1.0
H H6 8 0.1144 0.0631 0.5339 1.0
H H7 8 0.1397 0.4220 0.0258 1.0
H H8 8 0.1742 0.3100 0.9320 1.0
H H9 8 0.1743 0.3181 0.4292 1.0
H H10 8 0.1993 0.0550 0.3293 1.0
H H11 8 0.2167 0.0121 0.1876 1.0
H H12 8 0.2253 0.2450 0.1782 1.0
H H13 8 0.2272 0.4250 0.6472 1.0
H H14 8 0.2294 0.1900 0.8587 1.0
H H15 8 0.2491 0.3241 0.3513 1.0
H H16 4 0.0000 0.3575 0.2500 1.0
C C17 8 0.0277 0.2145 0.0780 1.0
C C18 8 0.0292 0.1858 0.4878 1.0
C C19 8 0.0346 0.1404 0.1408 1.0
C C20 8 0.0463 0.3577 0.7213 1.0
C C21 8 0.0488 0.4890 0.7211 1.0
C C22 8 0.0654 0.0141 0.4248 1.0
C C23 8 0.0763 0.0841 0.4899 1.0
C C24 8 0.0922 0.2710 0.6892 1.0
C C25 8 0.0925 0.1580 0.2164 1.0
C C26 8 0.1086 0.1015 0.9165 1.0
C C27 8 0.1173 0.4817 0.9863 1.0
C C28 8 0.1656 0.4938 0.9371 1.0
C C29 8 0.1883 0.3956 0.4139 1.0
C C30 8 0.2302 0.3742 0.8679 1.0
C C31 8 0.2332 0.3997 0.3669 1.0
C C32 8 0.2463 0.0111 0.1561 1.0
C C33 4 0.0000 0.4458 0.2500 1.0
N N34 8 0.0115 0.0434 0.3612 1.0
N N35 8 0.1875 0.3826 0.9134 1.0
N N36 8 0.2478 0.2606 0.8488 1.0
N N37 4 0.0000 0.2952 0.7500 1.0
O O38 8 0.0788 0.1529 0.6957 1.0
O O39 8 0.0856 0.0812 0.2667 1.0
O O40 8 0.0916 0.1434 0.8490 1.0
O O41 8 0.1354 0.3150 0.6585 1.0
O O42 8 0.1412 0.2402 0.2264 1.0
O O43 8 0.1546 0.1510 0.9714 1.0
O O44 8 0.2414 0.0256 0.3593 1.0
]
|
[0.218,0.834,0.498,0.865,0.654,0.716,0.683,0.568,0.324,0.644,0.129,0.694,0.761,0.674,0.679,0.627,0.433,0.597,0.296,0.744,1.0,0.901,0.874,0.743,0.725,0.719,0.704,0.676,0.66,0.64,0.633,0.625,0.622,0.602,0.601,0.597,0.559,0.556,0.539,0.535]
|
COD
|
2210138
|
C28H26Cu2I4N4O9
|
data_[Cu2H26C28I4N4O9]
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 [9.4470]
_cell_length_b [9.6310]
_cell_length_c [10.4100]
_cell_angle_alpha [93.4850]
_cell_angle_beta [107.7400]
_cell_angle_gamma [95.2050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H26C28I4N4O9]
_chemical_formula_sum '[Cu2 H26 C28 I4 N4 O9]'
_cell_volume [894.4738]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.1606 0.0911 0.9959 1.0
H H1 2 0.0066 0.9825 0.3361 1.0
H H2 2 0.0102 0.5206 0.8991 1.0
H H3 2 0.1415 0.5491 0.2045 1.0
H H4 2 0.1449 0.0718 0.4428 1.0
H H5 2 0.1781 0.3431 0.8327 1.0
H H6 2 0.2075 0.7992 0.0920 1.0
H H7 2 0.2910 0.4084 0.6742 1.0
H H8 2 0.3325 0.6156 0.0508 1.0
H H9 2 0.4363 0.2568 0.6050 1.0
H H10 2 0.4592 0.0403 0.6917 1.0
H H11 2 0.4635 0.6328 0.8960 1.0
H H12 2 0.4693 0.8361 0.7877 1.0
H H13 2 0.4844 0.6895 0.6042 0.5
H H14 2 0.4937 0.4324 0.3415 0.5
C C15 2 0.0788 0.4608 0.1710 1.0
C C16 2 0.1150 0.9974 0.3695 1.0
C C17 2 0.1623 0.3627 0.1112 1.0
C C18 2 0.1762 0.0379 0.2564 1.0
C C19 2 0.2354 0.2820 0.8038 1.0
C C20 2 0.2604 0.8064 0.0301 1.0
C C21 2 0.3031 0.3221 0.7091 1.0
C C22 2 0.3319 0.0683 0.8144 1.0
C C23 2 0.3350 0.6959 0.0058 1.0
C C24 2 0.3383 0.9349 0.8771 1.0
C C25 2 0.3885 0.2317 0.6676 1.0
C C26 2 0.4028 0.1029 0.7198 1.0
C C27 2 0.4131 0.7064 0.9142 1.0
C C28 2 0.4160 0.8271 0.8492 1.0
I I29 2 0.0162 0.3752 0.3323 1.0
I I30 2 0.2025 0.8085 0.4406 1.0
N N31 2 0.2495 0.1577 0.8554 1.0
N N32 2 0.2617 0.9237 0.9674 1.0
O O33 2 0.0810 0.2637 0.0287 1.0
O O34 2 0.0843 0.0122 0.1361 1.0
O O35 2 0.2989 0.3843 0.1421 1.0
O O36 2 0.3042 0.0930 0.2836 1.0
O O37 2 0.4893 0.6117 0.5921 0.5
]
|
[0.289,0.238,0.408,0.238,0.276,0.308,0.302,0.286,0.362,0.565,0.355,0.456,0.517,0.302,0.444,0.187,0.313,0.529,0.318,0.318,1.0,0.652,0.539,0.527,0.524,0.511,0.5,0.459,0.442,0.43,0.417,0.388,0.367,0.361,0.361,0.359,0.357,0.336,0.332,0.326]
|
COD
|
2224116
|
C18H13N3O5
|
data_[H52C72N12O20]
loop_
_atom_type_symbol
_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 [10.1588]
_cell_length_b [8.2562]
_cell_length_c [19.5628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C18N3O5]
_chemical_formula_sum '[H52 C72 N12 O20]'
_cell_volume [1582.9469]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0444 0.1720 0.2216 1.0
H H1 4 0.0661 0.1774 0.5596 1.0
H H2 4 0.1188 0.7160 0.6623 1.0
H H3 4 0.1842 0.1487 0.0237 1.0
H H4 4 0.2093 0.0481 0.9317 1.0
H H5 4 0.2390 0.0884 0.8111 1.0
H H6 4 0.2544 0.5471 0.7450 1.0
H H7 4 0.2833 0.0658 0.3557 1.0
H H8 4 0.3485 0.0213 0.7267 1.0
H H9 4 0.3968 0.7146 0.1052 1.0
H H10 4 0.4184 0.1987 0.6428 1.0
H H11 4 0.4566 0.1518 0.5234 1.0
H H12 4 0.4792 0.1717 0.2493 1.0
C C13 4 0.0214 0.7487 0.7945 1.0
C C14 4 0.0396 0.6874 0.8621 1.0
C C15 4 0.0473 0.2455 0.5937 1.0
C C16 4 0.0986 0.6951 0.7501 1.0
C C17 4 0.1380 0.5660 0.8832 1.0
C C18 4 0.1995 0.5796 0.7737 1.0
C C19 4 0.2176 0.5139 0.8399 1.0
C C20 4 0.2414 0.5673 0.5613 1.0
C C21 4 0.2778 0.5299 0.4409 1.0
C C22 4 0.3075 0.0104 0.8209 1.0
C C23 4 0.3112 0.6057 0.5058 1.0
C C24 4 0.3433 0.5664 0.3879 1.0
C C25 4 0.3727 0.5294 0.2707 1.0
C C26 4 0.4123 0.7299 0.5184 1.0
C C27 4 0.4461 0.6865 0.4022 1.0
C C28 4 0.4762 0.6465 0.2852 1.0
C C29 4 0.4772 0.7326 0.9677 1.0
C C30 4 0.4872 0.2237 0.1513 1.0
N N31 4 0.0969 0.1129 0.1014 1.0
N N32 4 0.1614 0.0104 0.4520 1.0
N N33 4 0.1742 0.0739 0.0553 1.0
O O34 4 0.0704 0.7411 0.1847 1.0
O O35 4 0.1388 0.5643 0.0017 1.0
O O36 4 0.2046 0.1505 0.4578 1.0
O O37 4 0.2455 0.6613 0.6111 1.0
O O38 4 0.4464 0.6865 0.0803 1.0
]
|
[0.348,0.31,0.351,0.317,0.375,0.716,0.45,0.172,0.395,0.446,0.531,0.277,0.319,0.516,0.201,0.104,0.201,0.317,0.627,0.27,1.0,0.807,0.73,0.547,0.329,0.278,0.238,0.232,0.229,0.228,0.225,0.216,0.208,0.201,0.197,0.181,0.16,0.158,0.151,0.149]
|
COD
|
2017290
|
C20H18N4O4S2
|
data_[H72C80S8N16O16]
loop_
_atom_type_symbol
_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 [17.0142]
_cell_length_b [5.9064]
_cell_length_c [19.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C10S(NO)2]
_chemical_formula_sum '[H72 C80 S8 N16 O16]'
_cell_volume [1996.9074]
_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 0.0114 0.2531 0.0609 1.0
H H1 8 0.0138 0.1207 0.8952 1.0
H H2 8 0.0763 0.1012 0.2181 1.0
H H3 8 0.1097 0.3280 0.6021 1.0
H H4 8 0.1423 0.2833 0.0298 1.0
H H5 8 0.1734 0.1693 0.7322 1.0
H H6 8 0.2020 0.0694 0.5562 1.0
H H7 8 0.2338 0.0670 0.4160 1.0
H H8 8 0.2490 0.3080 0.1681 1.0
C C9 8 0.0330 0.0661 0.5897 1.0
C C10 8 0.0954 0.2503 0.3090 1.0
C C11 8 0.1005 0.1795 0.5882 1.0
C C12 8 0.1077 0.0952 0.2583 1.0
C C13 8 0.1190 0.1578 0.0483 1.0
C C14 8 0.1352 0.4021 0.4269 1.0
C C15 8 0.1445 0.2418 0.3691 1.0
C C16 8 0.1658 0.0676 0.7667 1.0
C C17 8 0.2018 0.0748 0.3762 1.0
C C18 8 0.2125 0.0803 0.8259 1.0
S S19 8 0.0185 0.4591 0.3001 1.0
N N20 8 0.0456 0.1459 0.0649 1.0
N N21 8 0.1537 0.0371 0.5623 1.0
O O22 8 0.0673 0.4698 0.4366 1.0
O O23 8 0.1961 0.4556 0.4631 1.0
]
|
[0.525,0.322,0.401,0.397,0.299,0.232,0.184,0.406,0.827,0.756,0.598,0.27,0.538,0.639,0.955,0.368,0.93,0.415,0.538,0.552,1.0,0.454,0.386,0.367,0.321,0.308,0.272,0.262,0.252,0.246,0.24,0.216,0.21,0.191,0.179,0.168,0.166,0.156,0.145,0.137]
|
COD
|
2206938
|
C18H16Cl2N4O
|
data_[H64C72N16Cl8O4]
loop_
_atom_type_symbol
_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 [7.2680]
_cell_length_b [11.8130]
_cell_length_c [21.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16C18N4Cl2O]
_chemical_formula_sum '[H64 C72 N16 Cl8 O4]'
_cell_volume [1827.2062]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0011 0.2056 0.9260 1.0
H H1 4 0.0319 0.0104 0.9165 1.0
H H2 4 0.0382 0.8338 0.1524 1.0
H H3 4 0.0419 0.7011 0.7695 1.0
H H4 4 0.0489 0.1971 0.9976 1.0
H H5 4 0.0536 0.9362 0.5753 1.0
H H6 4 0.0572 0.2567 0.6316 1.0
H H7 4 0.0623 0.3811 0.8273 1.0
H H8 4 0.0919 0.8607 0.2576 1.0
H H9 4 0.1399 0.0648 0.2043 1.0
H H10 4 0.1544 0.3214 0.4345 1.0
H H11 4 0.1976 0.1664 0.9471 1.0
H H12 4 0.2005 0.0380 0.3101 1.0
H H13 4 0.2268 0.5664 0.4902 1.0
H H14 4 0.2347 0.4570 0.5318 1.0
H H15 4 0.2362 0.4238 0.0626 1.0
C C16 4 0.0003 0.7792 0.1811 1.0
C C17 4 0.0050 0.0440 0.9576 1.0
C C18 4 0.0220 0.2165 0.2134 1.0
C C19 4 0.0252 0.6477 0.8011 1.0
C C20 4 0.0312 0.9904 0.6061 1.0
C C21 4 0.0325 0.7954 0.2441 1.0
C C22 4 0.0352 0.4566 0.8353 1.0
C C23 4 0.0356 0.1805 0.6398 1.0
C C24 4 0.0596 0.5372 0.7903 1.0
C C25 4 0.0640 0.1021 0.5934 1.0
C C26 4 0.0689 0.1640 0.9570 1.0
C C27 4 0.0869 0.1838 0.3401 1.0
C C28 4 0.1059 0.1198 0.2333 1.0
C C29 4 0.1119 0.9803 0.0069 1.0
C C30 4 0.1253 0.1387 0.5305 1.0
C C31 4 0.1268 0.1641 0.4067 1.0
C C32 4 0.1407 0.1033 0.2967 1.0
C C33 4 0.1985 0.5351 0.5307 1.0
N N34 4 0.0751 0.2352 0.5094 1.0
N N35 4 0.1253 0.2547 0.4472 1.0
N N36 4 0.1658 0.0636 0.4256 1.0
N N37 4 0.2212 0.0637 0.4907 1.0
Cl Cl38 4 0.0138 0.7393 0.3655 1.0
Cl Cl39 4 0.1401 0.4946 0.7162 1.0
O O40 4 0.0565 0.9681 0.0610 1.0
]
|
[0.272,0.22,0.22,0.215,0.336,0.285,0.289,0.289,0.276,0.3,0.32,0.185,0.25,0.095,0.184,0.5,0.447,0.211,0.286,0.432,1.0,0.625,0.603,0.402,0.348,0.303,0.263,0.258,0.215,0.205,0.168,0.162,0.16,0.155,0.149,0.127,0.127,0.122,0.115,0.113]
|
COD
|
2017092
|
C9H4F9O2P
|
data_[P2H8C18O4F18]
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
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 [8.3240]
_cell_length_b [6.3744]
_cell_length_c [11.0384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH4C9O2F9]
_chemical_formula_sum '[P2 H8 C18 O4 F18]'
_cell_volume [582.6026]
_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 0.4952 0.4782 0.6094 1.0
H H1 2 0.0045 0.3594 0.2915 1.0
H H2 2 0.3550 0.5520 0.6230 1.0
H H3 2 0.3560 0.5107 0.0876 1.0
H H4 2 0.4840 0.1670 0.6230 1.0
C C5 2 0.0679 0.6377 0.1230 1.0
C C6 2 0.1088 0.3389 0.2707 1.0
C C7 2 0.1285 0.0513 0.4200 1.0
C C8 2 0.1670 0.4627 0.1836 1.0
C C9 2 0.2054 0.1823 0.3282 1.0
C C10 2 0.3191 0.4302 0.1493 1.0
C C11 2 0.3648 0.1520 0.3008 1.0
C C12 2 0.4167 0.7557 0.8345 1.0
C C13 2 0.4171 0.2773 0.2068 1.0
O O14 2 0.4772 0.9709 0.5210 1.0
O O15 2 0.4921 0.7634 0.3262 1.0
F F16 2 0.0323 0.5502 0.6043 1.0
F F17 2 0.0532 0.6200 0.0033 1.0
F F18 2 0.0759 0.1502 0.8419 1.0
F F19 2 0.1387 0.8224 0.1433 1.0
F F20 2 0.1598 0.1201 0.5337 1.0
F F21 2 0.1745 0.8492 0.4183 1.0
F F22 2 0.3032 0.8465 0.7573 1.0
F F23 2 0.3735 0.5537 0.8446 1.0
F F24 2 0.4074 0.8421 0.9426 1.0
]
|
[0.22,0.21,0.205,0.225,0.274,0.257,0.65,0.482,0.4,0.411,0.311,0.482,0.257,0.274,0.393,0.393,0.495,0.5,0.579,0.539,1.0,0.985,0.888,0.869,0.805,0.801,0.718,0.712,0.685,0.682,0.632,0.621,0.549,0.539,0.523,0.516,0.512,0.511,0.493,0.482]
|
COD
|
2231239
|
C9H27NO6
|
data_[H108C36N4O24]
loop_
_atom_type_symbol
_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 [7.6633]
_cell_length_b [12.9627]
_cell_length_c [14.9864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27C9NO6]
_chemical_formula_sum '[H108 C36 N4 O24]'
_cell_volume [1396.1290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0284 0.0199 0.3364 1.0
H H1 4 0.0428 0.0260 0.9338 1.0
H H2 4 0.0507 0.1718 0.6607 1.0
H H3 4 0.0665 0.0994 0.2845 1.0
H H4 4 0.1187 0.1182 0.6017 1.0
H H5 4 0.1694 0.1570 0.4574 1.0
H H6 4 0.1727 0.2475 0.5077 1.0
H H7 4 0.1761 0.7484 0.7095 1.0
H H8 4 0.1970 0.6203 0.1093 1.0
H H9 4 0.2011 0.6620 0.6420 1.0
H H10 4 0.2077 0.7046 0.0367 1.0
H H11 4 0.2611 0.5958 0.7930 1.0
H H12 4 0.3007 0.5474 0.9960 1.0
H H13 4 0.3254 0.6361 0.3175 1.0
H H14 4 0.3316 0.5465 0.2484 1.0
H H15 4 0.3710 0.2423 0.3714 1.0
H H16 4 0.3729 0.5964 0.5630 1.0
H H17 4 0.3919 0.1663 0.8077 1.0
H H18 4 0.3936 0.6880 0.4991 1.0
H H19 4 0.4015 0.1181 0.2671 1.0
H H20 4 0.4072 0.2074 0.1979 1.0
H H21 4 0.4190 0.6776 0.8356 1.0
H H22 4 0.4433 0.5909 0.7679 1.0
H H23 4 0.4438 0.1086 0.9602 1.0
H H24 4 0.4581 0.5393 0.0960 1.0
H H25 4 0.4695 0.6239 0.0235 1.0
H H26 4 0.4890 0.5561 0.3483 1.0
C C27 4 0.0096 0.1069 0.0978 1.0
C C28 4 0.2672 0.7049 0.6962 1.0
C C29 4 0.2820 0.6597 0.0874 1.0
C C30 4 0.3557 0.6361 0.7809 1.0
C C31 4 0.3871 0.5859 0.0471 1.0
C C32 4 0.4055 0.5940 0.2957 1.0
C C33 4 0.4583 0.6450 0.5525 1.0
C C34 4 0.4600 0.2107 0.8604 1.0
C C35 4 0.4841 0.1616 0.2470 1.0
N N36 4 0.4014 0.7263 0.1690 1.0
O O37 4 0.0118 0.1710 0.1599 1.0
O O38 4 0.0447 0.5113 0.3894 1.0
O O39 4 0.0515 0.1235 0.0251 1.0
O O40 4 0.0888 0.0725 0.3375 1.0
O O41 4 0.0960 0.1166 0.6509 1.0
O O42 4 0.2192 0.1899 0.5064 1.0
]
|
[0.24,0.275,0.353,0.306,0.286,0.355,0.319,0.158,0.301,0.36,0.44,0.27,0.441,0.322,0.505,0.56,0.474,0.548,0.507,0.372,1.0,0.775,0.768,0.705,0.683,0.587,0.543,0.525,0.431,0.402,0.399,0.386,0.38,0.356,0.311,0.311,0.307,0.297,0.295,0.285]
|
COD
|
2022255
|
C12H18N3NaO10S2
|
data_[Na4H72C48S8N12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9454]
_cell_length_b [19.5170]
_cell_length_c [6.9014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH18C12S2N3O10]
_chemical_formula_sum '[Na4 H72 C48 S8 N12 O40]'
_cell_volume [1874.1578]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1268 0.2269 0.2316 1.0
H H1 4 0.0060 0.1202 0.1530 1.0
H H2 4 0.0460 0.1233 0.9810 1.0
H H3 4 0.0862 0.7427 0.8849 1.0
H H4 4 0.0920 0.5091 0.8360 1.0
H H5 4 0.1840 0.0049 0.2760 1.0
H H6 4 0.1971 0.5796 0.2729 1.0
H H7 4 0.2310 0.0378 0.7707 1.0
H H8 4 0.2700 0.2267 0.5280 1.0
H H9 4 0.2823 0.2095 0.9640 1.0
H H10 4 0.2870 0.1110 0.3490 0.3341
H H11 4 0.2940 0.1140 0.1570 0.3341
H H12 4 0.3045 0.5729 0.7204 1.0
H H13 4 0.3080 0.0940 0.3480 0.6659
H H14 4 0.3220 0.0930 0.1560 0.6659
H H15 4 0.3496 0.6852 0.7089 1.0
H H16 4 0.3650 0.7073 0.2210 1.0
H H17 4 0.4813 0.6207 0.2401 1.0
H H18 4 0.4855 0.0034 0.2609 1.0
H H19 4 0.4863 0.2284 0.9660 1.0
H H20 4 0.4890 0.7091 0.9660 1.0
C C21 4 0.1022 0.6412 0.8575 1.0
C C22 4 0.1298 0.7079 0.8512 1.0
C C23 4 0.1666 0.5879 0.8050 1.0
C C24 4 0.2222 0.7267 0.7954 1.0
C C25 4 0.2602 0.6075 0.7521 1.0
C C26 4 0.2612 0.5638 0.2653 1.0
C C27 4 0.2814 0.0053 0.7642 1.0
C C28 4 0.2872 0.6736 0.7460 1.0
C C29 4 0.3368 0.6103 0.2552 1.0
C C30 4 0.3756 0.0275 0.7534 1.0
C C31 4 0.4307 0.5883 0.2459 1.0
C C32 4 0.4503 0.5191 0.2452 1.0
S S33 4 0.0132 0.1198 0.5680 1.0
S S34 4 0.3990 0.1163 0.7466 1.0
N N35 4 0.1429 0.5226 0.8033 1.0
N N36 4 0.2380 0.7055 0.2971 1.0
N N37 4 0.3201 0.6816 0.2519 1.0
O O38 4 0.0047 0.5756 0.1002 1.0
O O39 4 0.0262 0.1509 0.0719 1.0
O O40 4 0.0580 0.1846 0.5222 1.0
O O41 4 0.0620 0.0842 0.7293 1.0
O O42 4 0.2356 0.2384 0.9844 1.0
O O43 4 0.2580 0.0945 0.2414 0.33
O O44 4 0.2986 0.0679 0.2464 0.67
O O45 4 0.3312 0.1437 0.5969 1.0
O O46 4 0.3805 0.1435 0.9379 1.0
O O47 4 0.4668 0.7423 0.0330 1.0
O O48 4 0.4978 0.1252 0.7026 1.0
]
|
[0.101,0.305,0.544,0.192,0.305,0.555,0.202,0.175,0.327,0.284,0.422,0.758,0.738,0.584,0.436,0.601,0.434,0.174,0.163,0.447,1.0,0.718,0.704,0.49,0.475,0.454,0.436,0.34,0.324,0.322,0.282,0.282,0.27,0.259,0.252,0.247,0.235,0.233,0.222,0.197]
|
COD
|
2209668
|
C15H10N2O4Pd
|
data_[H40Pd4C60N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8250]
_cell_length_b [9.1800]
_cell_length_c [18.5681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10PdC15(NO2)2]
_chemical_formula_sum '[H40 Pd4 C60 N8 O16]'
_cell_volume [1283.7494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0631 0.6857 0.7180 1.0
H H1 4 0.0728 0.5404 0.9517 1.0
H H2 4 0.1045 0.1942 0.6592 1.0
H H3 4 0.1095 0.1261 0.3430 1.0
H H4 4 0.1536 0.0855 0.2166 1.0
H H5 4 0.2849 0.5323 0.0652 1.0
H H6 4 0.3023 0.1628 0.4602 1.0
H H7 4 0.3692 0.7224 0.7338 1.0
Pd Pd8 4 0.4067 0.0736 0.0696 1.0
H H9 4 0.4272 0.7450 0.1173 1.0
H H10 4 0.4412 0.2275 0.2209 1.0
C C11 4 0.0147 0.1709 0.8290 1.0
C C12 4 0.0273 0.0332 0.8629 1.0
C C13 4 0.0408 0.2252 0.1361 1.0
C C14 4 0.0696 0.0936 0.1705 1.0
C C15 4 0.0862 0.7422 0.4354 1.0
C C16 4 0.1168 0.2174 0.3653 1.0
C C17 4 0.1296 0.6255 0.9727 1.0
C C18 4 0.1462 0.0192 0.9337 1.0
C C19 4 0.1746 0.6184 0.4699 1.0
C C20 4 0.2327 0.2399 0.4361 1.0
C C21 4 0.2558 0.6205 0.0403 1.0
C C22 4 0.3406 0.7491 0.0717 1.0
C C23 4 0.3697 0.5738 0.2776 1.0
C C24 4 0.4205 0.6772 0.8454 1.0
C C25 4 0.4351 0.7297 0.2795 1.0
N N26 4 0.2463 0.1318 0.9700 1.0
N N27 4 0.2997 0.6232 0.5376 1.0
O O28 4 0.2625 0.5269 0.2223 1.0
O O29 4 0.3416 0.5621 0.8347 1.0
O O30 4 0.4340 0.0068 0.8365 1.0
O O31 4 0.4954 0.7260 0.9120 1.0
]
|
[0.294,0.291,0.323,0.277,0.448,0.504,0.255,0.52,0.511,0.261,0.39,0.437,0.588,0.603,0.67,0.784,0.357,0.455,0.592,0.13,1.0,0.383,0.265,0.248,0.241,0.239,0.204,0.18,0.179,0.159,0.143,0.142,0.139,0.136,0.136,0.135,0.134,0.134,0.131,0.13]
|
COD
|
2243222
|
C28H18Cl4CuN4O2
|
data_[Cu1H18C28N4Cl4O2]
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 [8.1300]
_cell_length_b [8.5072]
_cell_length_c [9.7386]
_cell_angle_alpha [83.2400]
_cell_angle_beta [87.6460]
_cell_angle_gamma [81.5330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH18C28N4(Cl2O)2]
_chemical_formula_sum '[Cu1 H18 C28 N4 Cl4 O2]'
_cell_volume [661.3899]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0200 0.8612 0.8949 1.0
H H2 2 0.0967 0.1555 0.3491 1.0
H H3 2 0.1424 0.2142 0.5679 1.0
H H4 2 0.1798 0.5261 0.3649 1.0
H H5 2 0.2180 0.9208 0.2730 1.0
H H6 2 0.2516 0.1693 0.0583 1.0
H H7 2 0.3155 0.0368 0.7113 1.0
H H8 2 0.3234 0.3445 0.8730 1.0
H H9 2 0.4990 0.7982 0.7580 1.0
C C10 2 0.0074 0.2080 0.0292 1.0
C C11 2 0.0790 0.6043 0.1705 1.0
C C12 2 0.0872 0.4119 0.8069 1.0
C C13 2 0.1164 0.7083 0.0554 1.0
C C14 2 0.1655 0.0824 0.4077 1.0
C C15 2 0.1692 0.2270 0.0015 1.0
C C16 2 0.1929 0.1183 0.5383 1.0
C C17 2 0.2031 0.5217 0.2710 1.0
C C18 2 0.2130 0.3301 0.8909 1.0
C C19 2 0.2375 0.9412 0.3622 1.0
C C20 2 0.2949 0.0117 0.6238 1.0
C C21 2 0.3407 0.8264 0.4487 1.0
C C22 2 0.3699 0.8636 0.5818 1.0
C C23 2 0.4802 0.7608 0.6749 1.0
N N24 2 0.3392 0.4457 0.2341 1.0
N N25 2 0.4436 0.3795 0.3455 1.0
Cl Cl26 2 0.1414 0.5454 0.6695 1.0
Cl Cl27 2 0.3183 0.7397 0.0162 1.0
O O28 2 0.4046 0.6926 0.4014 1.0
]
|
[0.342,0.284,0.246,0.295,0.268,0.304,0.245,0.303,0.599,0.421,0.439,0.224,0.161,0.499,0.575,0.36,0.521,0.531,0.268,0.368,1.0,0.882,0.631,0.623,0.546,0.544,0.451,0.379,0.372,0.318,0.312,0.308,0.299,0.285,0.27,0.258,0.251,0.248,0.239,0.239]
|
COD
|
2241727
|
C14H13N3O2
|
data_[H52C56N12O8]
loop_
_atom_type_symbol
_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 [8.5318]
_cell_length_b [15.9973]
_cell_length_c [11.2582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14N3O2]
_chemical_formula_sum '[H52 C56 N12 O8]'
_cell_volume [1259.8707]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0244 0.2096 0.1565 1.0
H H1 4 0.0284 0.6894 0.7259 1.0
H H2 4 0.1299 0.5701 0.0039 1.0
H H3 4 0.1676 0.1255 0.0957 1.0
H H4 4 0.1825 0.0691 0.9116 1.0
H H5 4 0.1899 0.0034 0.7182 1.0
H H6 4 0.2123 0.6603 0.0218 1.0
H H7 4 0.2818 0.1923 0.6398 1.0
H H8 4 0.3418 0.0868 0.5340 1.0
H H9 4 0.3464 0.5824 0.0664 1.0
H H10 4 0.3702 0.5915 0.6481 1.0
H H11 4 0.4041 0.7245 0.2622 1.0
H H12 4 0.4761 0.7336 0.4914 1.0
C C13 4 0.0480 0.2349 0.8272 1.0
C C14 4 0.0782 0.2044 0.2551 1.0
C C15 4 0.1898 0.1360 0.3319 1.0
C C16 4 0.2280 0.0638 0.2667 1.0
C C17 4 0.2292 0.1957 0.5413 1.0
C C18 4 0.2308 0.0199 0.9648 1.0
C C19 4 0.2397 0.6052 0.0628 1.0
C C20 4 0.2451 0.5449 0.2726 1.0
C C21 4 0.2664 0.1320 0.4787 1.0
C C22 4 0.2820 0.5492 0.4104 1.0
C C23 4 0.2873 0.6096 0.2136 1.0
C C24 4 0.3684 0.6220 0.4931 1.0
C C25 4 0.3737 0.6801 0.2988 1.0
C C26 4 0.4156 0.6861 0.4363 1.0
N N27 4 0.1218 0.2376 0.9685 1.0
N N28 4 0.2069 0.0783 0.1398 1.0
N N29 4 0.2521 0.0130 0.0859 1.0
O O30 4 0.2758 0.5039 0.8262 1.0
O O31 4 0.4071 0.6326 0.6270 1.0
]
|
[0.268,0.29,0.309,0.268,0.362,0.222,0.381,0.614,0.807,0.428,0.369,0.557,0.338,0.639,0.374,0.304,0.22,0.452,0.442,0.549,1.0,0.709,0.645,0.628,0.583,0.391,0.175,0.171,0.169,0.165,0.158,0.157,0.151,0.147,0.145,0.133,0.128,0.124,0.123,0.121]
|
COD
|
1544817
|
C13H12ClN3O2
|
data_[H48C52N12Cl4O8]
loop_
_atom_type_symbol
_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 [6.2796]
_cell_length_b [9.6912]
_cell_length_c [21.5019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13N3ClO2]
_chemical_formula_sum '[H48 C52 N12 Cl4 O8]'
_cell_volume [1281.7534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0622 0.6730 0.3772 1.0
H H1 4 0.0866 0.6520 0.0106 1.0
H H2 4 0.1630 0.6720 0.3220 1.0
H H3 4 0.2041 0.6160 0.5311 1.0
H H4 4 0.2106 0.0650 0.7092 0.536
H H5 4 0.2194 0.0989 0.7351 0.464
H H6 4 0.2800 0.0576 0.6703 0.464
H H7 4 0.2841 0.2190 0.7213 0.536
H H8 4 0.3024 0.2114 0.6933 0.464
H H9 4 0.3070 0.7020 0.3860 1.0
H H10 4 0.3120 0.7380 0.2120 1.0
H H11 4 0.3239 0.0290 0.3909 1.0
H H12 4 0.3264 0.0320 0.5534 1.0
H H13 4 0.3492 0.1364 0.6653 0.536
H H14 4 0.4874 0.0300 0.0794 1.0
C C15 4 0.0797 0.1085 0.8476 1.0
C C16 4 0.1356 0.5859 0.6923 1.0
C C17 4 0.1383 0.2496 0.3603 1.0
C C18 4 0.1811 0.6474 0.3633 1.0
C C19 4 0.2230 0.0045 0.8710 1.0
C C20 4 0.2309 0.6732 0.0357 1.0
C C21 4 0.2949 0.6939 0.5465 1.0
C C22 4 0.3013 0.6703 0.7177 1.0
C C23 4 0.3167 0.1170 0.7067 0.464
C C24 4 0.3249 0.1300 0.7079 0.536
C C25 4 0.3712 0.5643 0.0594 1.0
C C26 4 0.4291 0.0924 0.4071 1.0
C C27 4 0.4536 0.5894 0.7596 0.464
C C28 4 0.4695 0.5827 0.7485 0.536
C C29 4 0.4951 0.1671 0.9181 1.0
N N30 4 0.3605 0.2274 0.3957 1.0
N N31 4 0.3860 0.0418 0.2600 0.536
N N32 4 0.4189 0.0427 0.2389 0.464
N N33 4 0.4230 0.0368 0.9055 1.0
Cl Cl34 4 0.2568 0.1859 0.0396 1.0
O O35 4 0.0274 0.1490 0.3456 1.0
O O36 4 0.1726 0.0396 0.2216 0.464
O O37 4 0.2047 0.0476 0.2017 0.536
]
|
[0.295,0.608,0.608,0.295,0.295,0.138,0.224,0.243,0.247,0.28,0.28,0.216,0.554,0.243,0.276,0.52,0.322,0.276,0.322,0.554,1.0,0.143,0.133,0.118,0.101,0.064,0.061,0.053,0.053,0.052,0.048,0.047,0.047,0.047,0.047,0.045,0.044,0.044,0.043,0.041]
|
COD
|
2228023
|
C7H7BrN2O
|
data_[H14C14Br2N4O2]
loop_
_atom_type_symbol
_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]
_cell_length_a [4.6033]
_cell_length_b [5.3915]
_cell_length_c [15.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H7C7BrN2O]
_chemical_formula_sum '[H14 C14 Br2 N4 O2]'
_cell_volume [391.8738]
_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 0.0430 0.4095 0.5828 1.0
H H1 2 0.0526 0.3368 0.0491 1.0
H H2 2 0.0880 0.6532 0.3119 1.0
H H3 2 0.1016 0.6285 0.1545 1.0
H H4 2 0.2718 0.8042 0.0015 1.0
H H5 2 0.3768 0.2546 0.2454 1.0
H H6 2 0.4951 0.4971 0.8603 1.0
C C7 2 0.0555 0.2738 0.7015 1.0
C C8 2 0.1330 0.4267 0.6384 1.0
C C9 2 0.1895 0.2986 0.7845 1.0
C C10 2 0.2771 0.0154 0.9062 1.0
C C11 2 0.3452 0.6045 0.6593 1.0
C C12 2 0.4040 0.4794 0.8048 1.0
C C13 2 0.4808 0.6329 0.7416 1.0
Br Br14 2 0.4504 0.8177 0.5734 1.0
N N15 2 0.0951 0.1438 0.8479 1.0
N N16 2 0.1461 0.8758 0.9601 1.0
O O17 2 0.4501 0.5276 0.0884 1.0
]
|
[0.233,0.298,0.262,0.298,0.262,0.466,0.284,0.221,0.365,0.284,0.521,0.216,0.365,0.374,0.44,0.521,0.411,0.374,0.44,0.221,1.0,0.926,0.919,0.906,0.861,0.586,0.528,0.475,0.456,0.455,0.45,0.449,0.437,0.425,0.424,0.422,0.403,0.4,0.393,0.378]
|
COD
|
2209604
|
C15H16N2O3S
|
data_[H64C60S4N8O12]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [9.8390]
_cell_length_b [10.9370]
_cell_length_c [13.8360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H16C15SN2O3]
_chemical_formula_sum '[H64 C60 S4 N8 O12]'
_cell_volume [1488.8801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0005 0.7535 0.6945 1.0
H H1 4 0.0026 0.4780 0.1150 1.0
H H2 4 0.0044 0.2611 0.5878 1.0
H H3 4 0.0071 0.0993 0.8679 1.0
H H4 4 0.0187 0.3377 0.7951 1.0
H H5 4 0.0282 0.9434 0.4757 1.0
H H6 4 0.0534 0.9340 0.7202 1.0
H H7 4 0.0646 0.8076 0.4412 1.0
H H8 4 0.1154 0.6836 0.8776 1.0
H H9 4 0.1320 0.1303 0.6857 1.0
H H10 4 0.1354 0.4313 0.0593 1.0
H H11 4 0.1449 0.5462 0.1305 1.0
H H12 4 0.1681 0.1164 0.4207 1.0
H H13 4 0.2041 0.8043 0.0264 1.0
H H14 4 0.2182 0.5016 0.5588 1.0
H H15 4 0.2350 0.2724 0.8418 1.0
C C16 4 0.0010 0.9868 0.6804 1.0
C C17 4 0.0281 0.8187 0.1021 1.0
C C18 4 0.0452 0.5156 0.8359 1.0
C C19 4 0.0476 0.1035 0.6599 1.0
C C20 4 0.0583 0.8933 0.4210 1.0
C C21 4 0.0814 0.3940 0.8224 1.0
C C22 4 0.1013 0.4669 0.1196 1.0
C C23 4 0.1226 0.0535 0.1428 1.0
C C24 4 0.1391 0.5997 0.8711 1.0
C C25 4 0.1512 0.8578 0.0653 1.0
C C26 4 0.1787 0.1781 0.1608 1.0
C C27 4 0.1956 0.9367 0.3875 1.0
C C28 4 0.1977 0.9749 0.0851 1.0
C C29 4 0.2106 0.3559 0.8495 1.0
C C30 4 0.2325 0.0593 0.3965 1.0
S S31 4 0.1224 0.4383 0.3118 1.0
N N32 4 0.0858 0.2651 0.1866 1.0
N N33 4 0.1324 0.3850 0.2001 1.0
O O34 4 0.1546 0.3379 0.3741 1.0
O O35 4 0.2004 0.7014 0.6523 1.0
O O36 4 0.2052 0.5461 0.3109 1.0
]
|
[0.196,0.253,0.317,0.434,0.371,0.218,0.34,0.23,0.232,0.315,0.262,0.353,0.347,0.501,0.559,0.392,0.22,0.423,0.406,0.462,1.0,0.865,0.758,0.706,0.668,0.527,0.51,0.484,0.47,0.466,0.394,0.391,0.387,0.349,0.307,0.306,0.306,0.303,0.273,0.273]
|
COD
|
2019529
|
C15H16F5MoN2O7P
|
data_[Mo2P2H32C30N4O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4555]
_cell_length_b [9.9522]
_cell_length_c [12.8809]
_cell_angle_alpha [82.5360]
_cell_angle_beta [80.8680]
_cell_angle_gamma [64.3450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoPH16C15N2O7F5]
_chemical_formula_sum '[Mo2 P2 H32 C30 N4 O14 F10]'
_cell_volume [1076.2350]
_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
[
Mo Mo0 2 0.2542 0.4767 0.3321 1.0
P P1 2 0.3974 0.2595 0.2192 1.0
H H2 2 0.0736 0.8281 0.9146 1.0
H H3 2 0.1219 0.0694 0.6606 1.0
H H4 2 0.1377 0.1179 0.2620 1.0
H H5 2 0.1448 0.9433 0.9185 1.0
H H6 2 0.1536 0.9796 0.4239 1.0
H H7 2 0.1597 0.2041 0.3477 1.0
H H8 2 0.1720 0.0905 0.7656 1.0
H H9 2 0.3022 0.6797 0.8081 1.0
H H10 2 0.3175 0.9793 0.4322 1.0
H H11 2 0.3331 0.8334 0.6497 1.0
H H12 2 0.3485 0.7010 0.9150 1.0
H H13 2 0.3755 0.9721 0.1392 1.0
H H14 2 0.3974 0.9536 0.6557 1.0
H H15 2 0.4590 0.1629 0.6839 1.0
H H16 2 0.4618 0.0302 0.8458 1.0
H H17 2 0.4808 0.2501 0.7687 1.0
C C18 2 0.0351 0.4972 0.3115 1.0
C C19 2 0.1404 0.8729 0.8750 1.0
C C20 2 0.1485 0.6434 0.4307 1.0
C C21 2 0.1688 0.0174 0.7242 1.0
C C22 2 0.2104 0.1152 0.3084 1.0
C C23 2 0.2238 0.3330 0.0336 1.0
C C24 2 0.2361 0.6336 0.2075 1.0
C C25 2 0.2498 0.9782 0.3834 1.0
C C26 2 0.2738 0.3262 0.4578 1.0
C C27 2 0.3050 0.7523 0.8503 1.0
C C28 2 0.3343 0.9042 0.6943 1.0
C C29 2 0.3803 0.3049 0.0699 1.0
C C30 2 0.4388 0.9737 0.1910 1.0
C C31 2 0.4623 0.4778 0.3576 1.0
C C32 2 0.4689 0.8403 0.2690 1.0
N N33 2 0.3552 0.1125 0.2462 1.0
N N34 2 0.4026 0.8255 0.7917 1.0
O O35 2 0.0738 0.9503 0.7826 1.0
O O36 2 0.0882 0.7350 0.4880 1.0
O O37 2 0.0888 0.4848 0.6995 1.0
O O38 2 0.2233 0.7230 0.1406 1.0
O O39 2 0.2859 0.2422 0.5280 1.0
O O40 2 0.3280 0.8450 0.3287 1.0
O O41 2 0.4278 0.5154 0.6242 1.0
F F42 2 0.1068 0.4355 0.0850 1.0
F F43 2 0.2010 0.2098 0.0455 1.0
F F44 2 0.2209 0.3736 0.9324 1.0
F F45 2 0.4014 0.4310 0.0374 1.0
F F46 2 0.4920 0.1951 0.0116 1.0
]
|
[0.311,0.411,0.323,0.132,0.395,0.155,0.261,0.369,0.318,0.334,0.265,0.335,0.33,0.233,0.226,0.455,0.272,0.423,0.433,0.201,1.0,0.964,0.87,0.807,0.774,0.713,0.665,0.605,0.587,0.549,0.521,0.507,0.494,0.488,0.48,0.466,0.464,0.456,0.453,0.449]
|
COD
|
2241746
|
Co2FeNa2O12V3
|
data_[Na8V12Fe4Co8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7258]
_cell_length_b [12.7819]
_cell_length_c [6.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2V3Fe(CoO6)2]
_chemical_formula_sum '[Na8 V12 Fe4 Co8 O48]'
_cell_volume [954.7293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 1.0
Na Na1 4 0.0000 0.4975 0.2500 1.0
V V2 8 0.2286 0.3870 0.6166 1.0
V V3 4 0.0000 0.2072 0.7500 1.0
Fe Fe4 8 0.2086 0.3387 0.1196 0.5
Co Co5 8 0.2086 0.3387 0.1196 0.5
Co Co6 4 0.0000 0.2318 0.2500 1.0
O O7 8 0.0364 0.2773 0.9853 1.0
O O8 8 0.1141 0.1226 0.7671 1.0
O O9 8 0.1205 0.1025 0.3329 1.0
O O10 8 0.1571 0.3273 0.3736 1.0
O O11 8 0.1593 0.4930 0.0968 1.0
O O12 8 0.2138 0.3169 0.8242 1.0
]
|
[0.501,0.659,0.659,0.434,0.643,0.762,0.807,0.813,0.999,0.947,0.621,0.271,0.793,0.368,0.46,0.51,0.687,0.921,0.878,0.237,1.0,0.577,0.397,0.376,0.369,0.297,0.273,0.263,0.263,0.26,0.243,0.23,0.19,0.163,0.154,0.153,0.152,0.152,0.145,0.136]
|
COD
|
2016836
|
C45H38N10O2Zn
|
data_[Zn4H152C180N40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5385]
_cell_length_b [15.0756]
_cell_length_c [19.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH38C45(N5O)2]
_chemical_formula_sum '[Zn4 H152 C180 N40 O8]'
_cell_volume [3858.9308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4943 0.6854 0.5076 1.0
H H1 4 0.0092 0.6206 0.0424 0.8
H H2 4 0.0340 0.6800 0.7500 1.0
H H3 4 0.0420 0.0512 0.0915 1.0
H H4 4 0.0440 0.5338 0.2924 1.0
H H5 4 0.0520 0.1580 0.6287 1.0
H H6 4 0.0584 0.6532 0.9787 0.8
H H7 4 0.0775 0.0443 0.3827 1.0
H H8 4 0.0845 0.5589 0.5155 1.0
H H9 4 0.0870 0.7399 0.3531 1.0
H H10 4 0.0887 0.7045 0.1080 0.8
H H11 4 0.0960 0.0699 0.8774 1.0
H H12 4 0.0971 0.5233 0.0609 0.8
H H13 4 0.0977 0.0027 0.3116 1.0
H H14 4 0.1000 0.2376 0.5362 1.0
H H15 4 0.1161 0.2261 0.3671 1.0
H H16 4 0.1188 0.7496 0.0412 0.8
H H17 4 0.1232 0.5418 0.9863 0.8
H H18 4 0.1378 0.2359 0.2897 1.0
H H19 4 0.1560 0.6099 0.6928 1.0
H H20 4 0.1640 0.6111 0.2406 1.0
H H21 4 0.1682 0.1180 0.1749 1.0
H H22 4 0.1760 0.1070 0.7190 1.0
H H23 4 0.2333 0.0532 0.4164 1.0
H H24 4 0.2425 0.6688 0.1432 0.8
H H25 4 0.2463 0.5354 0.1007 0.8
H H26 4 0.2527 0.0243 0.3411 1.0
H H27 4 0.2683 0.5740 0.0285 0.8
H H28 4 0.2712 0.7069 0.0727 0.8
H H29 4 0.2719 0.1842 0.3920 1.0
H H30 4 0.2746 0.1578 0.3130 1.0
H H31 4 0.3260 0.6251 0.7415 1.0
H H32 4 0.3383 0.5850 0.2776 1.0
H H33 4 0.3413 0.0897 0.1806 1.0
H H34 4 0.3483 0.1260 0.7210 1.0
H H35 4 0.4900 0.5063 0.9164 1.0
H H36 4 0.4943 0.6070 0.0078 1.0
H H37 4 0.4947 0.5553 0.8013 1.0
H H38 4 0.4953 0.7169 0.6657 1.0
H H39 4 0.4960 0.1622 0.2516 1.0
H H40 4 0.4977 0.0051 0.2417 1.0
C C41 4 0.1063 0.6840 0.7690 1.0
C C42 4 0.1103 0.0539 0.3425 1.0
C C43 4 0.1121 0.0344 0.0956 1.0
C C44 4 0.1142 0.5230 0.3073 1.0
C C45 4 0.1219 0.1678 0.6283 1.0
C C46 4 0.1327 0.7323 0.8308 1.0
C C47 4 0.1364 0.1944 0.3280 1.0
C C48 4 0.1366 0.5289 0.5490 1.0
C C49 4 0.1422 0.0395 0.8601 1.0
C C50 4 0.1465 0.2168 0.5730 1.0
C C51 4 0.1791 0.6457 0.7354 1.0
C C52 4 0.1860 0.0765 0.1441 1.0
C C53 4 0.1862 0.5679 0.2773 1.0
C C54 4 0.1955 0.1356 0.6827 1.0
C C55 4 0.2152 0.0645 0.3660 1.0
C C56 4 0.2342 0.7408 0.8585 1.0
C C57 4 0.2354 0.1545 0.3505 1.0
C C58 4 0.2377 0.5477 0.5524 1.0
C C59 4 0.2440 0.0553 0.8816 1.0
C C60 4 0.2478 0.2316 0.5736 1.0
C C61 4 0.2801 0.6538 0.7630 1.0
C C62 4 0.2871 0.0582 0.1474 1.0
C C63 4 0.2881 0.5529 0.2990 1.0
C C64 4 0.2883 0.7098 0.4189 1.0
C C65 4 0.2900 0.6078 0.5116 1.0
C C66 4 0.2966 0.1486 0.6832 1.0
C C67 4 0.2985 0.1139 0.9357 1.0
C C68 4 0.3003 0.2167 0.0278 1.0
C C69 4 0.3075 0.7010 0.8257 1.0
C C70 4 0.3126 0.5047 0.6008 1.0
C C71 4 0.3165 0.0099 0.8521 1.0
C C72 4 0.3221 0.1961 0.6267 1.0
C C73 4 0.4043 0.7250 0.8683 1.0
C C74 4 0.4086 0.5395 0.5880 1.0
C C75 4 0.4143 0.0419 0.8893 1.0
C C76 4 0.4187 0.2232 0.6094 1.0
C C77 4 0.4955 0.7207 0.1484 1.0
C C78 4 0.4983 0.6257 0.0571 1.0
C C79 4 0.4983 0.6524 0.1959 1.0
C C80 4 0.4986 0.0645 0.3275 1.0
C C81 4 0.4988 0.0533 0.3997 1.0
C C82 4 0.0725 0.6335 0.0275 0.8
O O83 4 0.0725 0.6335 0.0275 0.2
C C84 4 0.1209 0.6945 0.0675 0.8
O O85 4 0.1209 0.6945 0.0675 0.2
C C86 4 0.1259 0.5667 0.0331 0.8
O O87 4 0.1259 0.5667 0.0331 0.2
C C88 4 0.2250 0.5784 0.0634 0.8
O O89 4 0.2250 0.5784 0.0634 0.2
C C90 4 0.2252 0.6685 0.0920 0.8
O O91 4 0.2252 0.6685 0.0920 0.2
N N92 4 0.2418 0.6589 0.4597 1.0
N N93 4 0.2522 0.1673 0.9748 1.0
N N94 4 0.3891 0.7228 0.4234 1.0
N N95 4 0.3913 0.6007 0.5348 1.0
N N96 4 0.3994 0.1036 0.9384 1.0
N N97 4 0.4017 0.2252 0.0501 1.0
N N98 4 0.4927 0.6986 0.8532 1.0
N N99 4 0.4948 0.5053 0.7835 1.0
N N100 4 0.4950 0.7096 0.0788 1.0
N N101 4 0.4977 0.5128 0.6243 1.0
O O102 4 0.0726 0.1289 0.3067 1.0
]
|
[0.287,0.233,0.337,0.326,0.337,0.287,0.234,0.297,0.228,0.208,0.613,0.477,0.506,0.371,0.785,0.328,0.446,0.554,0.366,0.219,1.0,0.762,0.712,0.665,0.601,0.575,0.506,0.476,0.472,0.441,0.439,0.413,0.372,0.369,0.365,0.363,0.36,0.355,0.354,0.331]
|
COD
|
2217537
|
C13H12O2S2
|
data_[H24C26S4O4]
loop_
_atom_type_symbol
_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]
_cell_length_a [7.8120]
_cell_length_b [5.5115]
_cell_length_c [14.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C13(SO)2]
_chemical_formula_sum '[H24 C26 S4 O4]'
_cell_volume [611.4408]
_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 0.0636 0.2954 0.6876 1.0
H H1 2 0.0971 0.1898 0.7899 1.0
H H2 2 0.1111 0.1825 0.5497 1.0
H H3 2 0.1243 0.1917 0.3932 1.0
H H4 2 0.2388 0.3570 0.7620 1.0
H H5 2 0.2390 0.8663 0.6454 1.0
H H6 2 0.2720 0.6346 0.0055 1.0
H H7 2 0.2807 0.3597 0.9778 1.0
H H8 2 0.3714 0.5505 0.5836 1.0
H H9 2 0.3892 0.5622 0.4286 1.0
H H10 2 0.4448 0.9423 0.9321 1.0
H H11 2 0.4788 0.5824 0.1431 1.0
C C12 2 0.0288 0.5456 0.7832 1.0
C C13 2 0.1148 0.3274 0.7530 1.0
C C14 2 0.1629 0.0454 0.2254 1.0
C C15 2 0.1671 0.0579 0.5253 1.0
C C16 2 0.1749 0.0631 0.4314 1.0
C C17 2 0.2343 0.1860 0.1669 1.0
C C18 2 0.2424 0.8684 0.5823 1.0
C C19 2 0.2575 0.8781 0.3943 1.0
C C20 2 0.2829 0.8910 0.2962 1.0
C C21 2 0.2864 0.4705 0.0300 1.0
C C22 2 0.3233 0.6806 0.5455 1.0
C C23 2 0.3325 0.6867 0.4526 1.0
C C24 2 0.4601 0.4458 0.1000 1.0
S S25 2 0.1132 0.3999 0.0895 1.0
S S26 2 0.4560 0.1665 0.1638 1.0
O O27 2 0.1208 0.7157 0.8218 1.0
O O28 2 0.4104 0.7906 0.2783 1.0
]
|
[0.368,0.271,0.217,0.212,0.165,0.208,0.594,0.222,0.241,0.222,0.241,0.419,0.336,0.278,0.373,0.293,0.161,0.131,0.441,0.556,1.0,0.829,0.827,0.788,0.773,0.712,0.64,0.589,0.586,0.585,0.578,0.573,0.568,0.56,0.535,0.525,0.394,0.385,0.385,0.376]
|
COD
|
2236491
|
C17H18F2N2
|
data_[H72C68N8F8]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1574]
_cell_length_b [8.8559]
_cell_length_c [13.8604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C17(NF)2]
_chemical_formula_sum '[H72 C68 N8 F8]'
_cell_volume [1489.7185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0301 0.6145 0.2121 1.0
H H1 4 0.0416 0.0469 0.5818 1.0
H H2 4 0.0429 0.1472 0.6811 1.0
H H3 4 0.0532 0.5538 0.6801 1.0
H H4 4 0.0877 0.7450 0.9366 1.0
H H5 4 0.1152 0.1141 0.1915 1.0
H H6 4 0.1246 0.2275 0.9207 1.0
H H7 4 0.1356 0.5046 0.3325 1.0
H H8 4 0.1488 0.5821 0.9450 1.0
H H9 4 0.2437 0.0116 0.3074 1.0
H H10 4 0.2447 0.5865 0.7103 1.0
H H11 4 0.2509 0.5734 0.1953 1.0
H H12 4 0.3192 0.6909 0.9050 1.0
H H13 4 0.3730 0.5275 0.0705 1.0
H H14 4 0.3775 0.0946 0.1028 1.0
H H15 4 0.3914 0.6316 0.5140 1.0
H H16 4 0.3926 0.2108 0.7896 1.0
H H17 4 0.4886 0.6663 0.8367 1.0
C C18 4 0.0029 0.5735 0.8617 1.0
C C19 4 0.0954 0.0193 0.2278 1.0
C C20 4 0.1077 0.6526 0.9000 1.0
C C21 4 0.1779 0.1506 0.9385 1.0
C C22 4 0.1867 0.0159 0.8880 1.0
C C23 4 0.2007 0.5578 0.7656 1.0
C C24 4 0.2497 0.1741 0.0170 1.0
C C25 4 0.2655 0.5922 0.4157 1.0
C C26 4 0.2814 0.7369 0.3591 1.0
C C27 4 0.3245 0.6162 0.1993 1.0
C C28 4 0.3300 0.0724 0.0466 1.0
C C29 4 0.3373 0.5609 0.4949 1.0
C C30 4 0.3576 0.7066 0.2779 1.0
C C31 4 0.3941 0.5896 0.1255 1.0
C C32 4 0.4626 0.7305 0.7816 1.0
C C33 4 0.4661 0.2440 0.2917 1.0
C C34 4 0.4977 0.6545 0.1325 1.0
N N35 4 0.0311 0.0622 0.3090 1.0
N N36 4 0.1766 0.6952 0.8204 1.0
F F37 4 0.2416 0.1947 0.5679 1.0
F F38 4 0.4337 0.1275 0.4397 1.0
]
|
[0.299,0.249,0.28,0.18,0.233,0.557,0.481,0.412,0.197,0.213,0.641,0.465,0.534,0.605,0.249,0.522,0.742,0.324,0.746,0.508,1.0,0.985,0.838,0.791,0.784,0.731,0.727,0.675,0.637,0.611,0.592,0.584,0.553,0.535,0.475,0.432,0.395,0.382,0.377,0.364]
|
COD
|
2209070
|
C20H21IN4O7
|
data_[H168C160I8N32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4140]
_cell_length_b [24.0060]
_cell_length_c [15.5330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H21C20IN4O7]
_chemical_formula_sum '[H168 C160 I8 N32 O56]'
_cell_volume [4256.1116]
_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 0.0067 0.7323 0.1146 1.0
H H1 8 0.0361 0.1676 0.2383 1.0
H H2 8 0.0368 0.7487 0.7086 1.0
H H3 8 0.0674 0.6112 0.6195 1.0
H H4 8 0.0679 0.6566 0.1979 1.0
H H5 8 0.0725 0.5045 0.9237 1.0
H H6 8 0.0798 0.1276 0.9854 1.0
H H7 8 0.0881 0.0284 0.3376 1.0
H H8 8 0.0943 0.2438 0.3193 1.0
H H9 8 0.0983 0.0652 0.7037 1.0
H H10 8 0.1104 0.5499 0.6354 1.0
H H11 8 0.1174 0.2312 0.6193 1.0
H H12 8 0.1254 0.5278 0.2105 1.0
H H13 8 0.1293 0.0774 0.0388 1.0
H H14 8 0.1401 0.1561 0.7426 1.0
H H15 8 0.1513 0.2377 0.9839 1.0
H H16 8 0.1660 0.2078 0.1198 1.0
H H17 8 0.2165 0.7283 0.0076 1.0
H H18 8 0.2215 0.6743 0.8451 1.0
H H19 8 0.2449 0.0459 0.2275 1.0
H H20 8 0.2489 0.2423 0.6426 1.0
C C21 8 0.0120 0.1701 0.2980 1.0
C C22 8 0.0161 0.2297 0.3261 1.0
C C23 8 0.0348 0.5675 0.3502 1.0
C C24 8 0.0592 0.0925 0.0122 1.0
C C25 8 0.0845 0.5760 0.5916 1.0
C C26 8 0.1302 0.0100 0.3838 1.0
C C27 8 0.1458 0.6153 0.4522 1.0
C C28 8 0.1556 0.0722 0.7449 1.0
C C29 8 0.1567 0.6778 0.4716 1.0
C C30 8 0.1780 0.5936 0.8683 1.0
C C31 8 0.1802 0.1269 0.7686 1.0
C C32 8 0.1844 0.2459 0.1074 1.0
C C33 8 0.1862 0.5297 0.2541 1.0
C C34 8 0.1992 0.5390 0.8458 1.0
C C35 8 0.1994 0.1357 0.3330 1.0
C C36 8 0.2151 0.0280 0.7819 1.0
C C37 8 0.2153 0.2488 0.5194 1.0
C C38 8 0.2289 0.5914 0.3817 1.0
C C39 8 0.2379 0.6377 0.8294 1.0
C C40 8 0.2451 0.0409 0.5100 1.0
I I41 8 0.0528 0.6156 0.9612 1.0
N N42 8 0.0291 0.6021 0.4218 1.0
N N43 8 0.1470 0.5663 0.3223 1.0
N N44 8 0.1765 0.5837 0.5293 1.0
N N45 8 0.2007 0.0512 0.4283 1.0
O O46 8 0.0192 0.0552 0.9484 1.0
O O47 8 0.0479 0.0444 0.1835 1.0
O O48 8 0.0883 0.1349 0.3507 1.0
O O49 8 0.1290 0.7095 0.4070 0.22
O O50 8 0.2168 0.0039 0.5571 1.0
O O51 8 0.2408 0.1913 0.4970 1.0
O O52 8 0.2454 0.1667 0.2844 1.0
O O53 8 0.0740 0.7089 0.4743 0.78
]
|
[0.172,0.271,0.399,0.164,0.184,0.446,0.207,0.082,0.334,0.462,0.453,0.308,0.412,0.247,0.466,0.356,0.225,0.388,0.293,0.389,1.0,0.795,0.756,0.739,0.695,0.629,0.62,0.575,0.552,0.537,0.52,0.502,0.453,0.434,0.417,0.415,0.415,0.394,0.389,0.389]
|
COD
|
2217594
|
C22H26CuN5O14Sm
|
data_[Sm2Cu2H52C44N10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [9.3840]
_cell_length_b [12.1110]
_cell_length_c [13.5290]
_cell_angle_alpha [73.0710]
_cell_angle_beta [86.9840]
_cell_angle_gamma [72.3460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmCuH26C22N5O14]
_chemical_formula_sum '[Sm2 Cu2 H52 C44 N10 O28]'
_cell_volume [1400.5892]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2868 0.8774 0.2333 1.0
Cu Cu1 2 0.2447 0.7576 0.4963 1.0
H H2 2 0.0281 0.3364 0.3067 1.0
H H3 2 0.0366 0.3690 0.5454 1.0
H H4 2 0.0640 0.1107 0.0523 1.0
H H5 2 0.0709 0.8091 0.9017 1.0
H H6 2 0.0858 0.9228 0.9282 1.0
H H7 2 0.0937 0.7071 0.7326 1.0
H H8 2 0.1201 0.4099 0.9364 1.0
H H9 2 0.1403 0.1641 0.4044 1.0
H H10 2 0.1478 0.2378 0.7031 1.0
H H11 2 0.1525 0.3581 0.0562 1.0
H H12 2 0.1627 0.4960 0.7468 1.0
H H13 2 0.1718 0.5328 0.6260 1.0
H H14 2 0.1805 0.4352 0.4148 1.0
H H15 2 0.2519 0.8412 0.8002 1.0
H H16 2 0.2805 0.3270 0.9803 1.0
H H17 2 0.2832 0.0782 0.8198 1.0
H H18 2 0.2844 0.4658 0.1447 1.0
H H19 2 0.2922 0.1833 0.8624 1.0
H H20 2 0.3221 0.0001 0.5068 1.0
H H21 2 0.3455 0.5953 0.7520 1.0
H H22 2 0.3632 0.5547 0.0722 1.0
H H23 2 0.4067 0.4780 0.7162 1.0
H H24 2 0.4098 0.8606 0.6619 1.0
H H25 2 0.4121 0.4522 0.3496 1.0
H H26 2 0.4157 0.0573 0.8958 1.0
H H27 2 0.4256 0.4154 0.0852 1.0
C C28 2 0.0128 0.0560 0.6299 1.0
C C29 2 0.0188 0.8901 0.9030 1.0
C C30 2 0.0655 0.1594 0.4519 1.0
C C31 2 0.0682 0.9697 0.7238 1.0
C C32 2 0.0698 0.6750 0.6799 1.0
C C33 2 0.1089 0.0676 0.5478 1.0
C C34 2 0.1402 0.3434 0.5551 1.0
C C35 2 0.1820 0.5565 0.6872 1.0
C C36 2 0.1935 0.3884 0.9910 1.0
C C37 2 0.2064 0.2651 0.6496 1.0
C C38 2 0.2161 0.8974 0.7367 1.0
C C39 2 0.2260 0.3825 0.4774 1.0
C C40 2 0.2360 0.4971 0.9912 1.0
C C41 2 0.2583 0.9926 0.5617 1.0
C C42 2 0.3108 0.9094 0.6540 1.0
C C43 2 0.3365 0.4818 0.0816 1.0
C C44 2 0.3395 0.5602 0.6970 1.0
C C45 2 0.3496 0.1151 0.8401 1.0
C C46 2 0.3580 0.2289 0.6625 1.0
C C47 2 0.3838 0.3446 0.4895 1.0
C C48 2 0.4499 0.2668 0.5830 1.0
C C49 2 0.4682 0.3940 0.4064 1.0
N N50 2 0.0646 0.7631 0.5776 1.0
N N51 2 0.1427 0.6889 0.2369 1.0
N N52 2 0.3263 0.1105 0.2284 1.0
N N53 2 0.3808 0.8126 0.0426 1.0
N N54 2 0.3895 0.6310 0.6004 1.0
O O55 2 0.0358 0.0358 0.2002 1.0
O O56 2 0.0852 0.6118 0.2345 1.0
O O57 2 0.0985 0.7954 0.1774 1.0
O O58 2 0.1281 0.8745 0.3765 1.0
O O59 2 0.2011 0.5883 0.9225 1.0
O O60 2 0.2480 0.6667 0.2982 1.0
O O61 2 0.3018 0.9182 0.0438 1.0
O O62 2 0.3167 0.0333 0.3109 1.0
O O63 2 0.3255 0.0798 0.1467 1.0
O O64 2 0.3339 0.2091 0.2275 1.0
O O65 2 0.4021 0.7711 0.3986 1.0
O O66 2 0.4101 0.7863 0.9634 1.0
O O67 2 0.4267 0.7385 0.1293 1.0
O O68 2 0.4357 0.1549 0.7537 1.0
]
|
[0.259,0.221,0.172,0.371,0.353,0.292,0.373,0.161,0.391,0.482,0.326,0.426,0.306,0.296,0.319,0.324,0.247,0.495,0.46,0.387,1.0,0.448,0.436,0.415,0.402,0.358,0.345,0.324,0.302,0.3,0.3,0.291,0.289,0.28,0.279,0.278,0.276,0.275,0.269,0.268]
|
COD
|
2241684
|
C15H14N5O3
|
data_[H56C60N20O12.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1776]
_cell_length_b [9.2296]
_cell_length_c [25.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N5O3]
_chemical_formula_sum '[H56 C60 N20 O12.0]'
_cell_volume [1456.7568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0274 0.0953 0.9389 1.0
H H1 4 0.0565 0.2380 0.6223 1.0
H H2 4 0.0908 0.7102 0.1142 1.0
H H3 4 0.1210 0.0157 0.2774 1.0
H H4 4 0.1219 0.1465 0.7709 1.0
H H5 4 0.2168 0.0681 0.0353 1.0
H H6 4 0.2702 0.5109 0.1361 1.0
H H7 4 0.2811 0.0660 0.1774 1.0
H H8 4 0.2812 0.0308 0.5060 1.0
H H9 4 0.2972 0.1473 0.8827 1.0
H H10 4 0.3118 0.7112 0.9838 1.0
H H11 4 0.3931 0.0781 0.4573 1.0
H H12 4 0.4175 0.5423 0.4370 1.0
H H13 4 0.4381 0.6688 0.9369 1.0
C C14 4 0.0145 0.6710 0.7462 1.0
C C15 4 0.1130 0.6318 0.9217 1.0
C C16 4 0.1208 0.6069 0.5721 1.0
C C17 4 0.1909 0.7238 0.6039 1.0
C C18 4 0.2660 0.5089 0.5569 1.0
C C19 4 0.2946 0.7081 0.2752 1.0
C C20 4 0.3238 0.6383 0.9571 1.0
C C21 4 0.3317 0.6485 0.7929 1.0
C C22 4 0.3848 0.1383 0.1855 1.0
C C23 4 0.3900 0.0034 0.4837 1.0
C C24 4 0.4104 0.7405 0.6199 1.0
C C25 4 0.4450 0.1386 0.8947 1.0
C C26 4 0.4717 0.1192 0.6762 1.0
C C27 4 0.4831 0.5242 0.5733 1.0
C C28 4 0.4900 0.1380 0.3472 1.0
N N29 4 0.0946 0.6967 0.2460 1.0
N N30 4 0.1468 0.5748 0.7733 1.0
N N31 4 0.3308 0.2292 0.6659 1.0
N N32 4 0.3999 0.5110 0.1527 1.0
N N33 4 0.4352 0.5983 0.2856 1.0
O O34 4 0.0228 0.0356 0.5753 0.63
O O35 4 0.3418 0.1621 0.3123 0.43
O O36 4 0.0490 0.5172 0.9015 0.37
O O37 4 0.0601 0.7497 0.8962 1.0
O O38 4 0.2896 0.1427 0.3331 0.57
]
|
[0.267,0.288,0.318,0.333,0.26,0.423,0.255,0.298,0.235,0.243,0.227,0.232,0.475,0.558,0.289,0.16,0.193,0.341,0.376,0.481,1.0,0.546,0.258,0.191,0.182,0.171,0.152,0.136,0.128,0.127,0.123,0.115,0.108,0.1,0.093,0.093,0.087,0.083,0.079,0.078]
|
COD
|
2234039
|
C8H3Cl2FN2
|
data_[H12C32N8Cl8F4]
loop_
_atom_type_symbol
_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 [3.8257]
_cell_length_b [15.0664]
_cell_length_c [14.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C8N2Cl2F]
_chemical_formula_sum '[H12 C32 N8 Cl8 F4]'
_cell_volume [823.5803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0882 0.0346 0.2665 1.0
H H1 4 0.2112 0.0970 0.9747 1.0
H H2 4 0.3895 0.5878 0.8338 1.0
C C3 4 0.0828 0.0232 0.8600 1.0
C C4 4 0.0891 0.0965 0.9133 1.0
C C5 4 0.0923 0.5177 0.7326 1.0
C C6 4 0.0940 0.6721 0.6263 1.0
C C7 4 0.2690 0.6870 0.1138 1.0
C C8 4 0.2693 0.5903 0.7723 1.0
C C9 4 0.2706 0.6696 0.7200 1.0
C C10 4 0.4476 0.7487 0.7526 1.0
N N11 4 0.0914 0.7471 0.5726 1.0
N N12 4 0.4527 0.6799 0.2018 1.0
Cl Cl13 4 0.2748 0.5905 0.0482 1.0
Cl Cl14 4 0.3218 0.2458 0.1342 1.0
F F15 4 0.2552 0.5505 0.3968 1.0
]
|
[0.312,0.305,0.267,0.325,0.565,0.305,0.419,0.8,0.403,0.397,0.541,0.425,0.374,0.372,0.567,0.454,0.465,0.646,0.24,0.291,1.0,0.644,0.515,0.373,0.311,0.295,0.275,0.22,0.216,0.214,0.201,0.188,0.182,0.182,0.16,0.157,0.153,0.151,0.151,0.148]
|
COD
|
2218332
|
C16H28Br2Cl2N4Sn
|
data_[Sn1H28C16Br2N4Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3573]
_cell_length_b [8.7717]
_cell_length_c [9.6644]
_cell_angle_alpha [97.1830]
_cell_angle_beta [107.9900]
_cell_angle_gamma [90.0520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH28C16Br2(N2Cl)2]
_chemical_formula_sum '[Sn1 H28 C16 Br2 N4 Cl2]'
_cell_volume [588.0373]
_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
[
Sn Sn0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0114 0.0305 0.6361 1.0
H H2 2 0.0406 0.3008 0.9421 1.0
H H3 2 0.0502 0.3417 0.7876 1.0
H H4 2 0.1260 0.1836 0.6305 1.0
H H5 2 0.1271 0.4495 0.4767 1.0
H H6 2 0.1432 0.4214 0.3142 1.0
H H7 2 0.2023 0.2904 0.4192 1.0
H H8 2 0.2302 0.1904 0.1195 1.0
H H9 2 0.2384 0.0305 0.6690 1.0
H H10 2 0.2398 0.3560 0.9264 1.0
H H11 2 0.2430 0.8520 0.7940 1.0
H H12 2 0.3302 0.0183 0.2868 1.0
H H13 2 0.3429 0.6872 0.9710 1.0
H H14 2 0.3795 0.7752 0.2062 1.0
C C15 2 0.1191 0.2972 0.8764 1.0
C C16 2 0.1313 0.0920 0.6800 1.0
C C17 2 0.2014 0.4016 0.4157 1.0
C C18 2 0.2207 0.0433 0.9350 1.0
C C19 2 0.2514 0.0875 0.0860 1.0
C C20 2 0.2587 0.8884 0.8939 1.0
C C21 2 0.3110 0.9856 0.1856 1.0
C C22 2 0.3184 0.7908 0.9994 1.0
N N23 2 0.1586 0.1391 0.8365 1.0
N N24 2 0.3424 0.8398 0.1412 1.0
Br Br25 2 0.3659 0.7854 0.4945 0.5449
Cl Cl26 2 0.3659 0.7854 0.4945 0.4551
Br Br27 2 0.4953 0.4960 0.2201 0.4551
Cl Cl28 2 0.4953 0.4960 0.2201 0.5449
]
|
[0.31,0.366,0.326,0.417,0.141,0.49,0.343,0.184,0.357,0.269,0.313,0.445,0.166,0.529,0.369,0.48,0.45,0.262,0.535,0.497,1.0,0.612,0.42,0.415,0.37,0.351,0.341,0.332,0.286,0.274,0.268,0.257,0.256,0.245,0.237,0.23,0.222,0.212,0.205,0.198]
|
COD
|
2016016
|
CdO6V2
|
data_[V8Cd4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.1692]
_cell_length_b [5.6949]
_cell_length_c [4.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [V2CdO6]
_chemical_formula_sum '[V8 Cd4 O24]'
_cell_volume [399.3859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1669 0.3133 0.7226 1.0
Cd Cd1 4 0.0000 0.2277 0.2500 1.0
O O2 8 0.0914 0.1134 0.6127 1.0
O O3 8 0.1038 0.4225 0.0083 1.0
O O4 8 0.2455 0.3514 0.3843 1.0
]
|
[0.905,0.992,0.705,0.423,0.969,0.576,0.596,0.615,0.761,0.998,0.726,0.902,0.721,0.98,0.451,0.871,0.877,0.908,0.95,0.884,1.0,0.654,0.589,0.586,0.534,0.523,0.512,0.483,0.469,0.455,0.419,0.412,0.391,0.355,0.348,0.331,0.328,0.322,0.319,0.302]
|
COD
|
2218020
|
C14H19Cl5N6O3RuS
|
data_[H152Ru8C112S8N48Cl40O24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8014]
_cell_length_b [22.6866]
_cell_length_c [15.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H19RuC14SN6Cl5O3]
_chemical_formula_sum '[H152 Ru8 C112 S8 N48 Cl40 O24]'
_cell_volume [4537.2064]
_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 0.0040 0.0207 0.4072 1.0
H H1 8 0.0044 0.1361 0.1287 1.0
H H2 8 0.0095 0.0967 0.5595 1.0
H H3 8 0.0389 0.0676 0.3365 1.0
H H4 8 0.0597 0.6398 0.6352 1.0
H H5 8 0.0654 0.6257 0.0108 1.0
H H6 8 0.0718 0.1973 0.6758 1.0
H H7 8 0.0780 0.6431 0.9121 1.0
H H8 8 0.0959 0.0874 0.8732 1.0
H H9 8 0.0986 0.5385 0.4903 1.0
H H10 8 0.1060 0.7071 0.1400 1.0
H H11 8 0.1271 0.0084 0.7815 1.0
H H12 8 0.1276 0.5919 0.1813 1.0
H H13 8 0.1458 0.1455 0.6417 1.0
H H14 8 0.1809 0.1335 0.1788 1.0
H H15 8 0.1823 0.2128 0.6336 1.0
H H16 8 0.1859 0.6132 0.7364 1.0
H H17 8 0.1870 0.7050 0.0764 1.0
Ru Ru18 8 0.2305 0.2085 0.3833 1.0
H H19 8 0.2454 0.0810 0.5052 1.0
C C20 8 0.0083 0.5143 0.7857 1.0
C C21 8 0.0108 0.5353 0.1513 1.0
C C22 8 0.0279 0.6326 0.9570 1.0
C C23 8 0.0449 0.0768 0.8317 1.0
C C24 8 0.0472 0.6079 0.6732 1.0
C C25 8 0.0543 0.1066 0.1151 1.0
C C26 8 0.0638 0.0300 0.7766 1.0
C C27 8 0.1004 0.5470 0.7892 1.0
C C28 8 0.1214 0.5926 0.7334 1.0
C C29 8 0.1222 0.1860 0.6316 1.0
C C30 8 0.1251 0.0302 0.0638 1.0
C C31 8 0.1975 0.5329 0.1157 1.0
C C32 8 0.2011 0.0574 0.1125 1.0
C C33 8 0.2412 0.5442 0.5321 1.0
S S34 8 0.0620 0.1905 0.5292 1.0
N N35 8 0.0337 0.0610 0.0646 1.0
N N36 8 0.1166 0.5588 0.1535 1.0
N N37 8 0.1460 0.5212 0.5223 1.0
N N38 8 0.1527 0.1068 0.1450 1.0
N N39 8 0.1818 0.0200 0.5762 1.0
N N40 8 0.1944 0.7461 0.3118 1.0
Cl Cl41 8 0.0780 0.2077 0.2962 1.0
Cl Cl42 8 0.1308 0.7010 0.4820 1.0
Cl Cl43 8 0.1807 0.2015 0.9495 1.0
Cl Cl44 8 0.1907 0.5316 0.8698 1.0
Cl Cl45 8 0.2229 0.6145 0.3290 1.0
O O46 8 0.1425 0.7256 0.7681 1.0
O O47 8 0.1447 0.1624 0.4708 1.0
O O48 8 0.1670 0.6887 0.1270 1.0
]
|
[0.534,0.441,0.335,0.244,0.187,0.173,0.126,0.403,0.471,0.35,0.166,0.559,0.51,0.317,0.2,0.635,0.325,0.428,0.304,0.359,1.0,0.618,0.561,0.539,0.467,0.466,0.435,0.42,0.406,0.4,0.387,0.371,0.358,0.354,0.336,0.336,0.32,0.29,0.253,0.248]
|
COD
|
2203043
|
C85H135O75PW12
|
data_[P4H496W48C340O300]
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
W 2.3600 1.3500 0.7667
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 [16.8900]
_cell_length_b [42.1010]
_cell_length_c [21.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH124W12(C17O15)5]
_chemical_formula_sum '[P4 H496 W48 C340 O300]'
_cell_volume [12112.6943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4617 0.1220 0.7802 1.0
H H1 4 0.0024 0.1499 0.3125 1.0
H H2 4 0.0066 0.0849 0.4942 1.0
H H3 4 0.0096 0.6517 0.0603 1.0
H H4 4 0.0128 0.1543 0.8466 1.0
H H5 4 0.0154 0.5985 0.2946 1.0
H H6 4 0.0229 0.0863 0.7335 1.0
H H7 4 0.0268 0.5603 0.8800 1.0
H H8 4 0.0300 0.5448 0.4833 1.0
H H9 4 0.0364 0.5769 0.5882 1.0
H H10 4 0.0385 0.0385 0.6057 1.0
H H11 4 0.0386 0.5929 0.6940 1.0
H H12 4 0.0398 0.7035 0.0369 1.0
H H13 4 0.0399 0.6458 0.4553 1.0
H H14 4 0.0415 0.7403 0.4593 1.0
H H15 4 0.0416 0.0865 0.1031 1.0
H H16 4 0.0482 0.1630 0.9693 1.0
H H17 4 0.0486 0.0512 0.9370 1.0
H H18 4 0.0586 0.0063 0.4108 1.0
H H19 4 0.0610 0.0304 0.0998 1.0
H H20 4 0.0615 0.1990 0.9978 1.0
H H21 4 0.0645 0.5799 0.4147 1.0
H H22 4 0.0668 0.1897 0.5357 1.0
H H23 4 0.0708 0.0977 0.8886 1.0
H H24 4 0.0834 0.1653 0.4453 1.0
H H25 4 0.0938 0.1087 0.2333 1.0
H H26 4 0.0945 0.6369 0.1978 1.0
H H27 4 0.0999 0.0794 0.4487 1.0
H H28 4 0.1018 0.6834 0.5667 1.0
H H29 4 0.1035 0.1000 0.3441 1.0
H H30 4 0.1100 0.1638 0.7979 1.0
H H31 4 0.1103 0.2342 0.6353 1.0
H H32 4 0.1110 0.6732 0.6419 1.0
H H33 4 0.1276 0.6657 0.0039 1.0
H H34 4 0.1282 0.1583 0.1216 1.0
H H35 4 0.1291 0.5207 0.9749 1.0
H H36 4 0.1295 0.2028 0.7342 1.0
H H37 4 0.1325 0.0950 0.8125 1.0
H H38 4 0.1330 0.1531 0.9140 1.0
H H39 4 0.1361 0.6612 0.4174 1.0
H H40 4 0.1406 0.6180 0.9580 1.0
H H41 4 0.1440 0.1971 0.8444 1.0
H H42 4 0.1452 0.6471 0.9128 1.0
H H43 4 0.1525 0.6521 0.3207 1.0
H H44 4 0.1579 0.0657 0.7363 1.0
H H45 4 0.1597 0.5697 0.0850 1.0
H H46 4 0.1690 0.0735 0.3410 1.0
H H47 4 0.1753 0.7457 0.4501 1.0
H H48 4 0.1835 0.5725 0.7356 1.0
H H49 4 0.1895 0.0436 0.8084 1.0
H H50 4 0.1908 0.6787 0.2918 1.0
H H51 4 0.1941 0.5464 0.4852 1.0
H H52 4 0.1988 0.5225 0.5452 1.0
H H53 4 0.2003 0.6663 0.1423 1.0
H H54 4 0.2048 0.1870 0.2382 1.0
H H55 4 0.2057 0.2007 0.5314 1.0
H H56 4 0.2071 0.2265 0.5864 1.0
H H57 4 0.2092 0.2327 0.0167 1.0
H H58 4 0.2114 0.5584 0.6823 1.0
H H59 4 0.2158 0.0204 0.9837 1.0
H H60 4 0.2197 0.5788 0.9552 1.0
H H61 4 0.2223 0.2377 0.3261 1.0
H H62 4 0.2239 0.5961 0.8912 1.0
H H63 4 0.2240 0.7316 0.1779 1.0
H H64 4 0.2291 0.7351 0.3810 1.0
H H65 4 0.2327 0.6773 0.0261 1.0
H H66 4 0.2328 0.0246 0.5012 1.0
H H67 4 0.2372 0.5495 0.2108 1.0
H H68 4 0.2380 0.7200 0.6376 1.0
H H69 4 0.2384 0.0409 0.1016 1.0
H H70 4 0.2394 0.2006 0.4466 1.0
H H71 4 0.2488 0.5085 0.7488 1.0
H H72 4 0.2519 0.0757 0.0246 1.0
H H73 4 0.2539 0.7029 0.7107 1.0
H H74 4 0.2582 0.2012 0.3445 1.0
H H75 4 0.2660 0.5139 0.3163 1.0
H H76 4 0.2717 0.5492 0.4304 1.0
H H77 4 0.2727 0.0874 0.3105 1.0
H H78 4 0.2731 0.6229 0.2223 1.0
H H79 4 0.2777 0.0588 0.2201 1.0
H H80 4 0.2945 0.1293 0.0620 1.0
H H81 4 0.3002 0.7362 0.9367 1.0
H H82 4 0.3014 0.5503 0.3386 1.0
H H83 4 0.3020 0.2441 0.5492 1.0
H H84 4 0.3039 0.5541 0.0568 1.0
H H85 4 0.3065 0.6775 0.1667 1.0
H H86 4 0.3087 0.5037 0.5252 1.0
H H87 4 0.3088 0.1365 0.3765 1.0
H H88 4 0.3104 0.1819 0.1041 1.0
H H89 4 0.3159 0.7209 0.8395 1.0
H H90 4 0.3222 0.2260 0.4658 1.0
H H91 4 0.3229 0.5363 0.8072 1.0
H H92 4 0.3269 0.6548 0.2710 1.0
H H93 4 0.3292 0.7477 0.2452 1.0
H H94 4 0.3520 0.5605 0.9576 1.0
H H95 4 0.3531 0.5229 0.4506 1.0
H H96 4 0.3631 0.2132 0.2175 1.0
H H97 4 0.3636 0.7449 0.3766 1.0
H H98 4 0.3676 0.1081 0.4386 1.0
H H99 4 0.3795 0.0523 0.5453 1.0
H H100 4 0.3803 0.5299 0.0617 1.0
H H101 4 0.3807 0.7214 0.1268 1.0
H H102 4 0.3811 0.0097 0.3794 1.0
H H103 4 0.3906 0.0827 0.3526 1.0
H H104 4 0.3918 0.6743 0.9624 1.0
H H105 4 0.3929 0.5269 0.1744 1.0
H H106 4 0.3988 0.1749 0.4359 1.0
H H107 4 0.3988 0.5955 0.9798 1.0
H H108 4 0.4183 0.2230 0.1808 1.0
H H109 4 0.4218 0.1670 0.1563 1.0
H H110 4 0.4302 0.1840 0.0231 1.0
H H111 4 0.4376 0.2152 0.3546 1.0
H H112 4 0.4533 0.0454 0.4857 1.0
H H113 4 0.4543 0.6896 0.4035 1.0
H H114 4 0.4601 0.2080 0.9600 1.0
H H115 4 0.4626 0.2153 0.0757 1.0
H H116 4 0.4634 0.0299 0.0710 1.0
H H117 4 0.4638 0.0781 0.0209 1.0
H H118 4 0.4646 0.7041 0.9904 1.0
H H119 4 0.4698 0.7367 0.0780 1.0
H H120 4 0.4719 0.1565 0.5175 1.0
H H121 4 0.4774 0.7430 0.1866 1.0
H H122 4 0.4790 0.6231 0.4003 1.0
H H123 4 0.4881 0.5262 0.3019 1.0
H H124 4 0.4976 0.5390 0.1961 1.0
W W125 4 0.1968 0.1335 0.6695 1.0
W W126 4 0.2723 0.6134 0.6017 1.0
W W127 4 0.3006 0.0563 0.6690 1.0
W W128 4 0.3149 0.1262 0.5727 1.0
W W129 4 0.3457 0.1324 0.8712 1.0
W W130 4 0.3553 0.1959 0.7764 1.0
W W131 4 0.3695 0.6846 0.6011 1.0
W W132 4 0.3798 0.6200 0.5104 1.0
W W133 4 0.4301 0.6150 0.8181 1.0
W W134 4 0.4438 0.5464 0.7186 1.0
W W135 4 0.4444 0.0543 0.8694 1.0
W W136 4 0.4777 0.1873 0.6829 1.0
C C137 4 0.0000 0.0387 0.6263 1.0
C C138 4 0.0030 0.0709 0.1093 1.0
C C139 4 0.0065 0.5402 0.4295 1.0
C C140 4 0.0098 0.7122 0.7998 1.0
C C141 4 0.0098 0.6573 0.4079 1.0
C C142 4 0.0111 0.5624 0.6085 1.0
C C143 4 0.0160 0.5632 0.1611 1.0
C C144 4 0.0169 0.1707 0.4310 1.0
C C145 4 0.0204 0.0817 0.8518 1.0
C C146 4 0.0235 0.6831 0.3162 1.0
C C147 4 0.0239 0.5768 0.0569 1.0
C C148 4 0.0278 0.1972 0.4808 1.0
C C149 4 0.0302 0.1853 0.9510 1.0
C C150 4 0.0304 0.0740 0.4156 1.0
C C151 4 0.0332 0.7474 0.9188 1.0
C C152 4 0.0546 0.0911 0.2327 1.0
C C153 4 0.0556 0.2323 0.6370 1.0
C C154 4 0.0634 0.6560 0.2012 1.0
C C155 4 0.0666 0.6664 0.3853 1.0
C C156 4 0.0683 0.2138 0.6971 1.0
C C157 4 0.0758 0.1669 0.8749 1.0
C C158 4 0.0769 0.1906 0.2292 1.0
C C159 4 0.0800 0.6888 0.5986 1.0
C C160 4 0.0845 0.5156 0.9181 1.0
C C161 4 0.0851 0.0773 0.7815 1.0
C C162 4 0.0894 0.1648 0.1376 1.0
C C163 4 0.0906 0.1807 0.8182 1.0
C C164 4 0.0977 0.7255 0.8536 1.0
C C165 4 0.0997 0.0814 0.3144 1.0
C C166 4 0.1126 0.7440 0.9133 1.0
C C167 4 0.1156 0.5542 0.2090 1.0
C C168 4 0.1220 0.5679 0.1039 1.0
C C169 4 0.1302 0.6695 0.2822 1.0
C C170 4 0.1317 0.0540 0.7600 1.0
C C171 4 0.1354 0.1817 0.2068 1.0
C C172 4 0.1690 0.5562 0.1796 1.0
C C173 4 0.1793 0.5245 0.4919 1.0
C C174 4 0.1819 0.6363 0.9642 1.0
C C175 4 0.1836 0.2223 0.5325 1.0
C C176 4 0.1855 0.5529 0.7113 1.0
C C177 4 0.1947 0.6584 0.0222 1.0
C C178 4 0.2161 0.2172 0.3454 1.0
C C179 4 0.2204 0.7209 0.6735 1.0
C C180 4 0.2206 0.0003 0.4147 1.0
C C181 4 0.2278 0.2459 0.5109 1.0
C C182 4 0.2360 0.5013 0.4813 1.0
C C183 4 0.2494 0.2210 0.4296 1.0
C C184 4 0.2513 0.7431 0.8814 1.0
C C185 4 0.2523 0.5289 0.7731 1.0
C C186 4 0.2557 0.7491 0.2168 1.0
C C187 4 0.2568 0.5339 0.3352 1.0
C C188 4 0.2582 0.0623 0.1176 1.0
C C189 4 0.2595 0.5935 0.9482 1.0
C C190 4 0.2629 0.0213 0.4764 1.0
C C191 4 0.2644 0.5039 0.8781 1.0
C C192 4 0.2650 0.6586 0.1565 1.0
C C193 4 0.2652 0.0830 0.0717 1.0
C C194 4 0.2804 0.0731 0.1875 1.0
C C195 4 0.2814 0.5291 0.4123 1.0
C C196 4 0.2920 0.1149 0.0944 1.0
C C197 4 0.2998 0.7430 0.8438 1.0
C C198 4 0.3062 0.1040 0.2096 1.0
C C199 4 0.3144 0.1248 0.1640 1.0
C C200 4 0.3165 0.6407 0.2299 1.0
C C201 4 0.3367 0.0987 0.3329 1.0
C C202 4 0.3503 0.0380 0.5024 1.0
C C203 4 0.3510 0.0127 0.4043 1.0
C C204 4 0.3589 0.5803 0.9853 1.0
C C205 4 0.3626 0.1204 0.3973 1.0
C C206 4 0.3700 0.1767 0.1583 1.0
C C207 4 0.3761 0.5498 0.0840 1.0
C C208 4 0.3940 0.0339 0.4675 1.0
C C209 4 0.4101 0.2058 0.2077 1.0
C C210 4 0.4258 0.5445 0.1678 1.0
C C211 4 0.4451 0.6016 0.3044 1.0
C C212 4 0.4497 0.5724 0.2732 1.0
C C213 4 0.4552 0.6839 0.0083 1.0
C C214 4 0.4552 0.7220 0.1610 1.0
C C215 4 0.4627 0.1629 0.4694 1.0
C C216 4 0.4789 0.6032 0.3795 1.0
C C217 4 0.4830 0.2000 0.0540 1.0
C C218 4 0.4845 0.5461 0.3208 1.0
C C219 4 0.4852 0.0484 0.1027 1.0
C C220 4 0.4864 0.0766 0.0733 1.0
C C221 4 0.4883 0.7178 0.1115 1.0
O O222 4 0.0026 0.6942 0.7434 1.0
O O223 4 0.0028 0.5023 0.2829 1.0
O O224 4 0.0188 0.7454 0.1796 1.0
O O225 4 0.0392 0.0569 0.3135 1.0
O O226 4 0.0499 0.6798 0.1487 1.0
O O227 4 0.0555 0.0642 0.1925 1.0
O O228 4 0.0624 0.0611 0.8268 1.0
O O229 4 0.0634 0.0301 0.7062 1.0
O O230 4 0.0693 0.1343 0.6044 1.0
O O231 4 0.0704 0.1934 0.9111 1.0
O O232 4 0.0741 0.5178 0.4341 1.0
O O233 4 0.0765 0.2241 0.4786 1.0
O O234 4 0.0802 0.6937 0.2943 1.0
O O235 4 0.0871 0.5396 0.6590 1.0
O O236 4 0.1135 0.2072 0.2977 1.0
O O237 4 0.1164 0.7185 0.6305 1.0
O O238 4 0.1386 0.5185 0.8866 1.0
O O239 4 0.1520 0.6043 0.5609 1.0
O O240 4 0.1537 0.5440 0.2827 1.0
O O241 4 0.1696 0.6487 0.7817 1.0
O O242 4 0.1703 0.7232 0.8426 1.0
O O243 4 0.1998 0.2434 0.4349 1.0
O O244 4 0.2085 0.0309 0.6036 1.0
O O245 4 0.2167 0.5250 0.8178 1.0
O O246 4 0.2188 0.1292 0.7663 1.0
O O247 4 0.2202 0.5051 0.4096 1.0
O O248 4 0.2280 0.0899 0.6732 1.0
O O249 4 0.2286 0.1779 0.6945 1.0
O O250 4 0.2295 0.1253 0.4739 1.0
O O251 4 0.2377 0.1387 0.6045 1.0
O O252 4 0.2380 0.7436 0.2704 1.0
O O253 4 0.2468 0.6444 0.0983 1.0
O O254 4 0.2645 0.6581 0.5833 1.0
O O255 4 0.2687 0.6257 0.9846 1.0
O O256 4 0.2733 0.6085 0.5136 1.0
O O257 4 0.3061 0.1318 0.9267 1.0
O O258 4 0.3066 0.7192 0.5599 1.0
O O259 4 0.3089 0.0843 0.6049 1.0
O O260 4 0.3235 0.2341 0.7760 1.0
O O261 4 0.3243 0.6154 0.4142 1.0
O O262 4 0.3272 0.1181 0.2763 1.0
O O263 4 0.3284 0.6213 0.7077 1.0
O O264 4 0.3340 0.0412 0.7666 1.0
O O265 4 0.3388 0.5731 0.6382 1.0
O O266 4 0.3410 0.1768 0.8500 1.0
O O267 4 0.3431 0.1553 0.1938 1.0
O O268 4 0.3477 0.6638 0.5136 1.0
O O269 4 0.3617 0.6069 0.8492 1.0
O O270 4 0.3638 0.1689 0.5881 1.0
O O271 4 0.3650 0.0885 0.8622 1.0
O O272 4 0.3773 0.1388 0.7760 1.0
O O273 4 0.3805 0.5143 0.7159 1.0
O O274 4 0.3897 0.1972 0.7080 1.0
O O275 4 0.4135 0.5732 0.0686 1.0
O O276 4 0.4141 0.6281 0.2569 1.0
O O277 4 0.4175 0.5732 0.1980 1.0
O O278 4 0.4180 0.6891 0.7072 1.0
O O279 4 0.4194 0.0353 0.6977 1.0
O O280 4 0.4354 0.1134 0.5875 1.0
O O281 4 0.4354 0.6312 0.6425 1.0
O O282 4 0.4404 0.0276 0.9255 1.0
O O283 4 0.4405 0.6606 0.8276 1.0
O O284 4 0.4415 0.6911 0.0652 1.0
O O285 4 0.4436 0.5803 0.5544 1.0
O O286 4 0.4473 0.0864 0.7767 1.0
O O287 4 0.4484 0.5742 0.7906 1.0
O O288 4 0.4518 0.6345 0.1450 1.0
O O289 4 0.4542 0.1356 0.4296 1.0
O O290 4 0.4578 0.1330 0.7112 1.0
O O291 4 0.4691 0.5337 0.6475 1.0
O O292 4 0.4869 0.1347 0.9473 1.0
O O293 4 0.4881 0.2227 0.6508 1.0
O O294 4 0.4948 0.6979 0.2199 1.0
O O295 4 0.4980 0.2158 0.0054 1.0
O O296 4 0.4981 0.1949 0.8596 1.0
]
|
[0.577,0.873,0.385,0.495,0.46,0.375,0.464,0.48,0.453,0.891,0.378,0.238,0.72,0.563,0.218,0.462,0.189,0.544,0.512,0.366,1.0,0.761,0.701,0.684,0.666,0.665,0.627,0.612,0.59,0.588,0.568,0.523,0.509,0.507,0.504,0.504,0.497,0.493,0.474,0.473]
|
COD
|
2212890
|
C24H34Br2N2O10Zn
|
data_[Zn4H136C96Br8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6600]
_cell_length_b [12.5880]
_cell_length_c [22.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH34C24Br2(NO5)2]
_chemical_formula_sum '[Zn4 H136 C96 Br8 N8 O40]'
_cell_volume [2865.9373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3569 0.5536 0.3358 1.0
H H1 4 0.0155 0.6955 0.1872 1.0
H H2 4 0.0264 0.6207 0.3932 1.0
H H3 4 0.0280 0.1947 0.4192 1.0
H H4 4 0.0518 0.2070 0.2160 0.5
H H5 4 0.0520 0.2432 0.1943 0.5
H H6 4 0.0695 0.1109 0.8567 1.0
H H7 4 0.0755 0.0044 0.8205 1.0
H H8 4 0.0850 0.6062 0.4657 1.0
H H9 4 0.0941 0.6669 0.8519 1.0
H H10 4 0.0943 0.5099 0.6086 1.0
H H11 4 0.1133 0.5516 0.8293 1.0
H H12 4 0.1433 0.1787 0.6712 0.5
H H13 4 0.1651 0.1299 0.9642 1.0
H H14 4 0.1668 0.1984 0.1705 0.5
H H15 4 0.1718 0.1626 0.1962 0.5
H H16 4 0.1745 0.7226 0.7791 1.0
H H17 4 0.1787 0.1727 0.2673 0.5
H H18 4 0.1908 0.0177 0.0378 1.0
H H19 4 0.1927 0.5802 0.7128 1.0
H H20 4 0.2091 0.1185 0.7987 1.0
H H21 4 0.2353 0.6225 0.8601 1.0
H H22 4 0.2737 0.1938 0.7299 0.5
H H23 4 0.2752 0.1062 0.5032 1.0
H H24 4 0.2794 0.6532 0.4838 1.0
H H25 4 0.2973 0.2357 0.7460 0.5
H H26 4 0.2999 0.5358 0.0931 1.0
H H27 4 0.3064 0.1038 0.9605 1.0
H H28 4 0.3289 0.2000 0.5940 1.0
H H29 4 0.3374 0.0528 0.1724 1.0
H H30 4 0.3403 0.0332 0.2424 1.0
H H31 4 0.3605 0.7113 0.7335 1.0
H H32 4 0.3626 0.6554 0.6269 1.0
H H33 4 0.4146 0.7229 0.0409 1.0
H H34 4 0.4157 0.5154 0.5828 1.0
H H35 4 0.4189 0.6373 0.7913 1.0
H H36 4 0.4350 0.0216 0.6841 1.0
H H37 4 0.4499 0.2365 0.1967 1.0
H H38 4 0.4898 0.1857 0.8452 1.0
C C39 4 0.0485 0.6636 0.1053 1.0
C C40 4 0.0566 0.5686 0.4262 1.0
C C41 4 0.0748 0.6639 0.1690 1.0
C C42 4 0.1252 0.0518 0.8528 1.0
C C43 4 0.1344 0.6177 0.0772 1.0
C C44 4 0.1398 0.2444 0.6926 0.5
C C45 4 0.1454 0.2043 0.2267 0.5
C C46 4 0.1471 0.6228 0.8336 1.0
C C47 4 0.1719 0.5073 0.4151 1.0
C C48 4 0.1893 0.6176 0.2080 1.0
C C49 4 0.2279 0.0730 0.9671 1.0
C C50 4 0.2435 0.5685 0.1126 1.0
C C51 4 0.2728 0.5662 0.1782 1.0
C C52 4 0.3217 0.6487 0.4526 1.0
C C53 4 0.3327 0.5016 0.7026 1.0
C C54 4 0.3491 0.1491 0.5130 1.0
C C55 4 0.3813 0.2058 0.5670 1.0
C C56 4 0.3874 0.5066 0.2096 1.0
C C57 4 0.4265 0.1554 0.4728 1.0
C C58 4 0.4317 0.7195 0.4585 1.0
C C59 4 0.4348 0.6673 0.7539 1.0
C C60 4 0.4477 0.5779 0.7101 1.0
C C61 4 0.4487 0.6271 0.6473 1.0
C C62 4 0.4661 0.7196 0.0134 1.0
C C63 4 0.4913 0.2266 0.0839 1.0
Br Br64 4 0.0982 0.6228 0.9887 1.0
Br Br65 4 0.3816 0.0779 0.3970 1.0
N N66 4 0.2764 0.5811 0.4093 1.0
N N67 4 0.4321 0.0126 0.7678 1.0
O O68 4 0.0480 0.5005 0.5727 1.0
O O69 4 0.1451 0.6621 0.7754 1.0
O O70 4 0.1956 0.1910 0.7275 0.5
O O71 4 0.2097 0.5525 0.6826 1.0
O O72 4 0.2142 0.6270 0.2687 1.0
O O73 4 0.2238 0.2385 0.7540 0.5
O O74 4 0.2360 0.0892 0.8371 1.0
O O75 4 0.2585 0.0289 0.0282 1.0
O O76 4 0.4518 0.2308 0.7288 1.0
O O77 4 0.4833 0.6743 0.3634 1.0
O O78 4 0.4835 0.5525 0.6068 1.0
]
|
[0.243,0.263,0.24,0.527,0.156,0.189,0.426,0.15,0.429,0.217,0.433,0.286,0.56,0.713,0.28,0.562,0.542,0.444,0.291,0.355,1.0,0.648,0.518,0.509,0.476,0.475,0.471,0.453,0.425,0.411,0.406,0.392,0.386,0.352,0.351,0.337,0.324,0.313,0.305,0.3]
|
COD
|
2020561
|
C10H14N6O2S
|
data_[H56C40S4N24O8]
loop_
_atom_type_symbol
_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 [4.6843]
_cell_length_b [13.9818]
_cell_length_c [19.5128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C10S(N3O)2]
_chemical_formula_sum '[H56 C40 S4 N24 O8]'
_cell_volume [1277.5805]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0130 0.1760 0.2655 1.0
H H1 4 0.0560 0.6010 0.0153 1.0
H H2 4 0.0565 0.0016 0.9121 1.0
H H3 4 0.0820 0.0768 0.2900 1.0
H H4 4 0.1524 0.7332 0.5428 1.0
H H5 4 0.1666 0.5903 0.4539 1.0
H H6 4 0.2110 0.5189 0.0460 1.0
H H7 4 0.2122 0.5678 0.3179 1.0
H H8 4 0.2460 0.1950 0.8177 1.0
H H9 4 0.2607 0.0146 0.9784 1.0
H H10 4 0.3093 0.1929 0.0712 1.0
H H11 4 0.4089 0.6314 0.6137 1.0
H H12 4 0.4160 0.5585 0.8610 1.0
H H13 4 0.4549 0.0677 0.1982 1.0
C C14 4 0.2172 0.5259 0.4385 1.0
C C15 4 0.2522 0.6619 0.8079 1.0
C C16 4 0.2906 0.7427 0.0748 1.0
C C17 4 0.3081 0.1694 0.3374 1.0
C C18 4 0.3423 0.6424 0.0809 1.0
C C19 4 0.4039 0.5851 0.3365 1.0
C C20 4 0.4059 0.1663 0.5966 1.0
C C21 4 0.4149 0.6922 0.3479 1.0
C C22 4 0.4172 0.2321 0.1020 1.0
C C23 4 0.4426 0.6984 0.6155 1.0
S S24 4 0.0496 0.5918 0.7537 1.0
N N25 4 0.1041 0.1389 0.2950 1.0
N N26 4 0.1917 0.5813 0.0433 1.0
N N27 4 0.2521 0.7435 0.3020 1.0
N N28 4 0.3549 0.2343 0.8406 1.0
N N29 4 0.4168 0.6190 0.8579 1.0
N N30 4 0.4563 0.1076 0.3756 1.0
O O31 4 0.2538 0.1208 0.5548 1.0
O O32 4 0.4604 0.5312 0.3966 1.0
]
|
[0.595,0.359,0.217,0.21,0.231,0.273,0.322,0.323,0.329,0.202,0.408,0.514,0.334,0.471,0.266,0.561,0.283,0.207,0.888,0.529,1.0,0.463,0.404,0.402,0.36,0.32,0.308,0.293,0.252,0.242,0.216,0.208,0.194,0.191,0.19,0.17,0.17,0.16,0.16,0.157]
|
COD
|
2016182
|
C28H34CdN8O14
|
data_[Cd2H68C56N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0620]
_cell_length_b [17.9550]
_cell_length_c [13.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH34C28(N4O7)2]
_chemical_formula_sum '[Cd2 H68 C56 N16 O28]'
_cell_volume [1697.9611]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0082 0.6691 0.9128 1.0
H H2 4 0.0147 0.1050 0.3157 1.0
H H3 4 0.0313 0.2085 0.0524 1.0
H H4 4 0.0541 0.2249 0.2731 1.0
H H5 4 0.1565 0.1124 0.0294 1.0
H H6 4 0.1580 0.0486 0.7346 1.0
H H7 4 0.2544 0.0048 0.0983 1.0
H H8 4 0.2823 0.0027 0.4290 1.0
H H9 4 0.2923 0.5863 0.3732 1.0
H H10 4 0.2972 0.0043 0.7264 1.0
H H11 4 0.3506 0.5404 0.0282 1.0
H H12 4 0.3584 0.6786 0.8053 1.0
H H13 4 0.4042 0.7048 0.3761 1.0
H H14 4 0.4300 0.1556 0.6487 1.0
H H15 4 0.4357 0.6057 0.8776 1.0
H H16 4 0.4987 0.2223 0.4636 1.0
H H17 4 0.4993 0.7319 0.6965 1.0
C C18 4 0.0064 0.1806 0.5239 1.0
C C19 4 0.0198 0.1430 0.3644 1.0
C C20 4 0.0304 0.2458 0.0037 1.0
C C21 4 0.0441 0.2149 0.3384 1.0
C C22 4 0.0532 0.2281 0.9096 1.0
C C23 4 0.0887 0.1507 0.8802 1.0
C C24 4 0.2583 0.5120 0.5335 1.0
C C25 4 0.3278 0.5868 0.5330 1.0
C C26 4 0.3336 0.6154 0.4385 1.0
C C27 4 0.3941 0.6304 0.6308 1.0
C C28 4 0.3998 0.6862 0.4399 1.0
C C29 4 0.4433 0.6373 0.8219 1.0
C C30 4 0.4580 0.7024 0.6317 1.0
C C31 4 0.4594 0.7294 0.5362 1.0
N N32 4 0.0032 0.1252 0.4561 1.0
N N33 4 0.1500 0.1009 0.9650 1.0
N N34 4 0.2031 0.0307 0.9480 1.0
N N35 4 0.3877 0.0965 0.2826 1.0
O O36 4 0.0651 0.1367 0.7847 1.0
O O37 4 0.1850 0.0242 0.6921 1.0
O O38 4 0.2333 0.1170 0.2092 1.0
O O39 4 0.2479 0.5229 0.9686 1.0
O O40 4 0.3936 0.5968 0.7224 1.0
O O41 4 0.4111 0.0767 0.3781 1.0
O O42 4 0.4751 0.5943 0.2357 1.0
]
|
[0.256,0.356,0.206,0.271,0.704,0.462,0.22,0.505,0.273,0.516,0.302,0.109,0.469,0.135,0.177,0.513,0.277,0.258,0.193,0.348,1.0,0.676,0.608,0.553,0.552,0.548,0.43,0.419,0.395,0.385,0.371,0.353,0.315,0.312,0.312,0.304,0.298,0.292,0.288,0.275]
|
COD
|
2241790
|
C18H14CdCl2N4O4
|
data_[Cd2H28C36N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8919]
_cell_length_b [10.5898]
_cell_length_c [12.9817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [CdH14C18N4(ClO2)2]
_chemical_formula_sum '[Cd2 H28 C36 N8 Cl4 O8]'
_cell_volume [987.8970]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.3790 0.2500 1.0
H H1 4 0.0522 0.0555 0.6587 1.0
H H2 4 0.0631 0.3552 0.8794 1.0
H H3 4 0.1403 0.1183 0.5814 1.0
H H4 4 0.2270 0.1456 0.7131 1.0
H H5 4 0.2755 0.2007 0.9742 1.0
H H6 4 0.3506 0.3774 0.6122 1.0
H H7 4 0.4245 0.2111 0.5187 1.0
C C8 4 0.1672 0.0825 0.6553 1.0
C C9 4 0.1828 0.3592 0.8804 1.0
C C10 4 0.3094 0.2667 0.9381 1.0
C C11 4 0.3158 0.0949 0.2648 1.0
C C12 4 0.3940 0.4596 0.8290 1.0
C C13 4 0.4244 0.2111 0.2644 1.0
C C14 4 0.4400 0.4273 0.2777 1.0
C C15 4 0.4703 0.3710 0.6136 1.0
C C16 4 0.4861 0.2725 0.9419 1.0
N N17 4 0.2216 0.4549 0.8254 1.0
N N18 4 0.3647 0.3188 0.2911 1.0
Cl Cl19 4 0.0088 0.3056 0.4282 1.0
O O20 4 0.2572 0.0714 0.3339 1.0
O O21 4 0.2900 0.0252 0.1743 1.0
]
|
[0.166,0.693,0.265,0.291,0.372,0.28,0.511,0.4,0.268,0.469,0.469,0.414,0.397,0.564,0.545,0.465,0.319,0.417,0.125,0.524,1.0,0.865,0.822,0.759,0.742,0.73,0.73,0.621,0.583,0.561,0.543,0.53,0.523,0.513,0.512,0.512,0.489,0.479,0.429,0.416]
|
COD
|
2019775
|
C12H9N3O4Zn
|
data_[Zn4H36C48N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0020]
_cell_length_b [16.5530]
_cell_length_c [7.8865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH9C12N3O4]
_chemical_formula_sum '[Zn4 H36 C48 N12 O16]'
_cell_volume [1175.1602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1506 0.1448 0.6570 1.0
H H1 4 0.0055 0.6755 0.2179 0.312
H H2 4 0.0109 0.5796 0.5158 0.688
H H3 4 0.0283 0.6270 0.1692 0.688
H H4 4 0.0498 0.0442 0.0615 0.312
H H5 4 0.1323 0.6493 0.3436 0.312
H H6 4 0.1414 0.6298 0.4364 0.688
H H7 4 0.2106 0.6536 0.7996 1.0
H H8 4 0.2728 0.0321 0.0567 1.0
H H9 4 0.3324 0.6006 0.0352 1.0
H H10 4 0.3481 0.7070 0.5800 1.0
H H11 4 0.3981 0.2061 0.9022 1.0
H H12 4 0.4892 0.5530 0.2911 1.0
C C13 4 0.0070 0.0888 0.2450 0.688
C C14 4 0.0256 0.6498 0.3261 0.312
C C15 4 0.0323 0.0636 0.1771 0.312
C C16 4 0.0353 0.6200 0.4312 0.688
C C17 4 0.0487 0.1982 0.0315 1.0
C C18 4 0.0713 0.5063 0.2289 1.0
C C19 4 0.2837 0.0536 0.1650 1.0
C C20 4 0.3138 0.6541 0.8055 1.0
C C21 4 0.3750 0.0976 0.4024 1.0
C C22 4 0.3859 0.6230 0.9460 1.0
C C23 4 0.3951 0.6857 0.6753 1.0
C C24 4 0.4157 0.0648 0.2475 1.0
C C25 4 0.4530 0.1854 0.8125 1.0
C C26 4 0.4613 0.1259 0.5491 1.0
N N27 4 0.1732 0.0782 0.2638 1.0
N N28 4 0.2283 0.1055 0.4117 1.0
N N29 4 0.3801 0.1565 0.6771 1.0
O O30 4 0.0019 0.0549 0.6788 1.0
O O31 4 0.0223 0.2377 0.6003 1.0
O O32 4 0.1375 0.1891 0.9138 1.0
O O33 4 0.2081 0.5081 0.2520 1.0
]
|
[0.449,0.445,0.166,0.119,0.565,0.274,0.125,0.281,0.457,0.742,0.833,0.161,0.423,0.834,0.27,0.204,0.227,0.566,0.624,0.355,1.0,0.754,0.552,0.51,0.432,0.425,0.423,0.361,0.326,0.319,0.316,0.295,0.291,0.287,0.285,0.27,0.265,0.258,0.255,0.25]
|
COD
|
2201845
|
C37H48F3N2O5RhS
|
data_[H192Rh4C148S4N8O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.7729]
_cell_length_b [18.0442]
_cell_length_c [19.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H48RhC37SN2O5F3]
_chemical_formula_sum '[H192 Rh4 C148 S4 N8 O20 F12]'
_cell_volume [3755.1944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.8262 0.2689 1.0
H H1 4 0.0141 0.0926 0.8857 1.0
H H2 4 0.0219 0.2906 0.7670 1.0
H H3 4 0.0341 0.6086 0.7312 1.0
H H4 4 0.0404 0.8743 0.8198 1.0
H H5 4 0.0423 0.9036 0.9350 1.0
H H6 4 0.0423 0.9485 0.2407 1.0
H H7 4 0.0463 0.3901 0.4459 1.0
H H8 4 0.0469 0.1431 0.4472 1.0
H H9 4 0.0489 0.5124 0.0655 1.0
H H10 4 0.0502 0.7046 0.2498 1.0
H H11 4 0.0507 0.5244 0.7070 1.0
H H12 4 0.0600 0.0171 0.5496 1.0
H H13 4 0.0648 0.4138 0.8015 1.0
H H14 4 0.0670 0.1813 0.3733 1.0
H H15 4 0.0692 0.0483 0.7495 1.0
H H16 4 0.0750 0.6665 0.3582 1.0
H H17 4 0.0831 0.3178 0.8746 1.0
H H18 4 0.0939 0.1402 0.5754 1.0
H H19 4 0.0951 0.5827 0.2723 1.0
H H20 4 0.1100 0.6381 0.4738 1.0
H H21 4 0.1120 0.2291 0.7551 1.0
H H22 4 0.1190 0.5353 0.8382 1.0
H H23 4 0.1206 0.8461 0.3825 1.0
H H24 4 0.1221 0.0362 0.8641 1.0
H H25 4 0.1235 0.6779 0.1900 1.0
H H26 4 0.1433 0.5755 0.0401 1.0
H H27 4 0.1469 0.8266 0.4619 1.0
H H28 4 0.1485 0.4625 0.3492 1.0
H H29 4 0.1591 0.1315 0.9432 1.0
H H30 4 0.1591 0.7442 0.9160 1.0
H H31 4 0.1592 0.0401 0.4118 1.0
H H32 4 0.1604 0.0451 0.1756 1.0
H H33 4 0.1611 0.3929 0.9875 1.0
H H34 4 0.1619 0.5581 0.4534 1.0
H H35 4 0.1626 0.7814 0.0307 1.0
H H36 4 0.1638 0.9098 0.4348 1.0
H H37 4 0.1740 0.0744 0.3358 1.0
H H38 4 0.1816 0.4776 0.1529 1.0
H H39 4 0.1832 0.5026 0.9064 1.0
H H40 4 0.1865 0.9248 0.5982 1.0
H H41 4 0.1936 0.3397 0.3735 1.0
H H42 4 0.1978 0.2107 0.9145 1.0
H H43 4 0.2047 0.3100 0.9708 1.0
H H44 4 0.2106 0.4761 0.2750 1.0
H H45 4 0.2291 0.4534 0.6376 1.0
H H46 4 0.2388 0.5199 0.5830 1.0
H H47 4 0.2413 0.1129 0.4003 1.0
Rh Rh48 4 0.2403 0.3421 0.7986 1.0
C C49 4 0.0095 0.0642 0.7848 1.0
C C50 4 0.0157 0.3503 0.6496 1.0
C C51 4 0.0163 0.3686 0.5817 1.0
C C52 4 0.0553 0.1331 0.3970 1.0
C C53 4 0.0726 0.8389 0.2371 1.0
C C54 4 0.0753 0.0807 0.8491 1.0
C C55 4 0.0922 0.9110 0.2203 1.0
C C56 4 0.0983 0.2952 0.6758 1.0
C C57 4 0.1025 0.3364 0.5348 1.0
C C58 4 0.1054 0.3560 0.4638 1.0
C C59 4 0.1115 0.5489 0.0812 1.0
C C60 4 0.1131 0.4201 0.8422 1.0
C C61 4 0.1176 0.6217 0.3684 1.0
C C62 4 0.1249 0.0304 0.5805 1.0
C C63 4 0.1259 0.3622 0.8862 1.0
C C64 4 0.1313 0.5710 0.3158 1.0
C C65 4 0.1449 0.1034 0.5961 1.0
C C66 4 0.1470 0.7824 0.2073 1.0
C C67 4 0.1656 0.6114 0.4415 1.0
C C68 4 0.1670 0.0861 0.3852 1.0
C C69 4 0.1727 0.8573 0.4227 1.0
C C70 4 0.1740 0.4956 0.8559 1.0
C C71 4 0.1818 0.2609 0.6315 1.0
C C72 4 0.1860 0.9309 0.1728 1.0
C C73 4 0.1878 0.2832 0.5611 1.0
C C74 4 0.1922 0.3261 0.4210 1.0
C C75 4 0.1999 0.4974 0.3219 1.0
C C76 4 0.1999 0.9752 0.6101 1.0
C C77 4 0.2022 0.3612 0.9525 1.0
C C78 4 0.2092 0.0070 0.1553 1.0
C C79 4 0.2099 0.1568 0.9076 1.0
C C80 4 0.2151 0.5100 0.1167 1.0
C C81 4 0.2203 0.7246 0.9464 1.0
C C82 4 0.2219 0.7464 0.0145 1.0
C C83 4 0.2291 0.2652 0.1255 1.0
C C84 4 0.2377 0.7989 0.1602 1.0
C C85 4 0.2394 0.1248 0.6419 1.0
S S86 4 0.2470 0.2286 0.2120 1.0
N N87 4 0.0980 0.2789 0.7484 1.0
N N88 4 0.1270 0.7069 0.2291 1.0
O O89 4 0.0564 0.5996 0.1276 1.0
O O90 4 0.1303 0.1917 0.2233 1.0
O O91 4 0.1493 0.8210 0.7050 1.0
O O92 4 0.1558 0.1388 0.8418 1.0
O O93 4 0.2313 0.7072 0.7533 1.0
F F94 4 0.1367 0.3140 0.1219 1.0
F F95 4 0.1693 0.7021 0.6032 1.0
F F96 4 0.2025 0.2119 0.0801 1.0
]
|
[0.183,0.35,0.258,0.258,0.267,0.395,0.395,0.213,0.194,0.194,0.417,0.216,0.232,0.216,0.263,0.263,0.245,0.245,0.41,0.41,1.0,0.344,0.344,0.341,0.265,0.258,0.252,0.241,0.232,0.229,0.211,0.179,0.178,0.177,0.177,0.176,0.168,0.163,0.162,0.16]
|
COD
|
2206408
|
C10H14Cl2N4O7P2
|
data_[P8H56C40N16Cl8O28]
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
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 [16.8720]
_cell_length_b [11.1440]
_cell_length_c [11.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P2H14C10N4Cl2O7]
_chemical_formula_sum '[P8 H56 C40 N16 Cl8 O28]'
_cell_volume [1656.6091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.1036 0.3081 0.3077 1.0
H H1 8 0.1138 0.4393 0.7750 1.0
H H2 8 0.1158 0.4844 0.9725 1.0
H H3 8 0.1199 0.3159 0.6251 1.0
H H4 8 0.1214 0.3880 0.0691 1.0
H H5 8 0.1285 0.1743 0.0185 1.0
H H6 8 0.1358 0.0419 0.8698 1.0
H H7 8 0.2107 0.8129 0.8751 1.0
C C8 8 0.1219 0.3279 0.9117 1.0
C C9 8 0.1226 0.2868 0.7049 1.0
C C10 8 0.1276 0.2024 0.9401 1.0
C C11 8 0.1304 0.1669 0.7323 1.0
C C12 8 0.1319 0.1239 0.8516 1.0
N N13 8 0.1186 0.3638 0.7941 1.0
N N14 8 0.1194 0.4096 0.9939 1.0
Cl Cl15 8 0.1383 0.0696 0.6217 1.0
O O16 8 0.0775 0.4077 0.1995 1.0
O O17 8 0.1575 0.2035 0.2915 1.0
O O18 8 0.1616 0.3465 0.4699 1.0
O O19 4 0.0000 0.2441 0.2500 1.0
]
|
[0.509,0.636,0.3,0.433,0.34,0.232,0.224,0.732,0.296,0.641,0.232,0.512,0.806,0.766,0.746,0.401,0.424,0.6,0.471,0.998,1.0,0.389,0.325,0.287,0.252,0.247,0.22,0.21,0.208,0.193,0.188,0.182,0.175,0.168,0.16,0.159,0.157,0.157,0.154,0.154]
|
COD
|
2215181
|
C24H31ORhS
|
data_[H248Rh8C192S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
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 [Pccn]
_cell_length_a [14.4164]
_cell_length_b [35.6460]
_cell_length_c [8.5214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H31RhC24SO]
_chemical_formula_sum '[H248 Rh8 C192 S8 O8]'
_cell_volume [4379.0366]
_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 0.0133 0.5308 0.9991 1.0
H H1 8 0.0206 0.2456 0.2477 1.0
H H2 8 0.0277 0.5382 0.3219 1.0
H H3 8 0.0523 0.6384 0.5407 1.0
H H4 8 0.0590 0.6831 0.5531 1.0
H H5 8 0.0601 0.7304 0.3645 1.0
H H6 8 0.0751 0.5627 0.5638 1.0
H H7 8 0.0752 0.6139 0.1747 1.0
H H8 8 0.0848 0.7425 0.7207 1.0
H H9 8 0.0874 0.1265 0.3041 1.0
H H10 8 0.0962 0.1642 0.2032 1.0
H H11 8 0.1160 0.1484 0.9074 1.0
H H12 8 0.1233 0.1912 0.8529 1.0
H H13 8 0.1235 0.6469 0.2727 1.0
H H14 8 0.1282 0.0396 0.2487 1.0
H H15 8 0.1384 0.6574 0.6284 1.0
H H16 8 0.1473 0.0027 0.5646 1.0
H H17 8 0.1541 0.2360 0.6277 1.0
H H18 8 0.1564 0.2409 0.4411 1.0
H H19 8 0.1661 0.1566 0.3456 1.0
H H20 8 0.1695 0.6069 0.7664 1.0
H H21 8 0.1721 0.6311 0.1173 1.0
H H22 8 0.1776 0.1593 0.7581 1.0
H H23 8 0.1923 0.0844 0.8265 1.0
H H24 8 0.1963 0.5731 0.3325 1.0
H H25 8 0.1991 0.2041 0.5199 1.0
H H26 8 0.2079 0.7042 0.8170 1.0
H H27 8 0.2082 0.5181 0.4774 1.0
H H28 8 0.2303 0.7137 0.9967 1.0
H H29 8 0.2326 0.6711 0.9368 1.0
H H30 8 0.2390 0.0616 0.0714 1.0
Rh Rh31 8 0.0051 0.1578 0.6704 1.0
C C32 8 0.0112 0.5623 0.5366 1.0
C C33 8 0.0170 0.0482 0.1074 1.0
C C34 8 0.0266 0.7147 0.9065 1.0
C C35 8 0.0367 0.1727 0.4186 1.0
C C36 8 0.0388 0.7482 0.8019 1.0
C C37 8 0.0544 0.0757 0.8604 1.0
C C38 8 0.0570 0.2038 0.5149 1.0
C C39 8 0.0617 0.6654 0.0710 1.0
C C40 8 0.0718 0.6594 0.6072 1.0
C C41 8 0.0722 0.5392 0.9639 1.0
C C42 8 0.0793 0.5713 0.8733 1.0
C C43 8 0.1007 0.6914 0.9653 1.0
C C44 8 0.1023 0.1533 0.3083 1.0
C C45 8 0.1095 0.0485 0.1486 1.0
C C46 8 0.1125 0.6369 0.1673 1.0
C C47 8 0.1209 0.1652 0.8167 1.0
C C48 8 0.1475 0.0754 0.8990 1.0
C C49 8 0.1497 0.2229 0.5269 1.0
C C50 8 0.1517 0.5195 0.0030 1.0
C C51 8 0.1649 0.5844 0.8257 1.0
C C52 8 0.1751 0.0618 0.0439 1.0
C C53 8 0.2017 0.6955 0.9255 1.0
C C54 8 0.2375 0.5320 0.9522 1.0
C C55 8 0.2445 0.5644 0.8654 1.0
S S56 8 0.0260 0.0962 0.6723 1.0
O O57 8 0.0972 0.0810 0.5627 1.0
]
|
[0.231,0.562,0.181,0.718,0.886,0.274,0.361,0.928,0.237,0.763,0.28,0.25,0.48,0.378,0.616,0.088,0.829,0.993,0.417,0.81,1.0,0.387,0.349,0.325,0.312,0.238,0.217,0.2,0.198,0.175,0.174,0.17,0.166,0.159,0.158,0.156,0.137,0.129,0.124,0.12]
|
COD
|
2228028
|
C2H8NO3P
|
data_[P4H32C8N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8256]
_cell_length_b [10.3928]
_cell_length_c [10.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH8C2NO3]
_chemical_formula_sum '[P4 H32 C8 N4 O12]'
_cell_volume [524.9257]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1230 0.0857 0.1115 1.0
H H1 4 0.0120 0.4991 0.8563 1.0
H H2 4 0.0211 0.8439 0.3829 1.0
H H3 4 0.0648 0.7857 0.7248 1.0
H H4 4 0.0906 0.7148 0.1505 1.0
H H5 4 0.1520 0.4080 0.2239 1.0
H H6 4 0.1557 0.1184 0.3858 1.0
H H7 4 0.1924 0.2698 0.4075 1.0
H H8 4 0.2100 0.6352 0.5983 1.0
C C9 4 0.1111 0.2039 0.3521 1.0
C C10 4 0.2286 0.2173 0.2177 1.0
N N11 4 0.1533 0.3447 0.1595 1.0
O O12 4 0.1518 0.1313 0.9760 1.0
O O13 4 0.1601 0.5392 0.3497 1.0
O O14 4 0.1693 0.0258 0.6461 1.0
]
|
[0.38,0.344,0.211,0.301,0.425,0.244,0.244,0.28,0.882,0.402,0.402,0.225,0.583,0.583,0.591,0.414,0.428,0.225,0.509,0.279,1.0,0.924,0.873,0.688,0.654,0.481,0.476,0.467,0.439,0.436,0.434,0.429,0.384,0.378,0.351,0.35,0.339,0.308,0.276,0.258]
|
COD
|
2007892
|
C14H11N3
|
data_[H44C56N12]
loop_
_atom_type_symbol
_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 [7.4690]
_cell_length_b [8.1060]
_cell_length_c [19.2471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N3]
_chemical_formula_sum '[H44 C56 N12]'
_cell_volume [1101.7941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0056 0.5938 0.3343 1.0
H H1 4 0.0613 0.1493 0.6301 1.0
H H2 4 0.0715 0.1349 0.5485 1.0
H H3 4 0.1111 0.5692 0.9338 1.0
H H4 4 0.1958 0.6406 0.0575 1.0
H H5 4 0.2039 0.7065 0.6110 1.0
H H6 4 0.2932 0.6081 0.7766 1.0
H H7 4 0.3629 0.6339 0.2391 1.0
H H8 4 0.3919 0.7342 0.0956 1.0
H H9 4 0.4139 0.5285 0.8999 1.0
H H10 4 0.4486 0.5540 0.6777 1.0
C C11 4 0.0124 0.6541 0.9223 1.0
C C12 4 0.0799 0.5640 0.3829 1.0
C C13 4 0.1030 0.6783 0.4405 1.0
C C14 4 0.1455 0.2044 0.8375 1.0
C C15 4 0.1621 0.0887 0.8955 1.0
C C16 4 0.2119 0.6374 0.5102 1.0
C C17 4 0.2545 0.7479 0.0740 1.0
C C18 4 0.2723 0.1349 0.9676 1.0
C C19 4 0.3712 0.6819 0.8120 1.0
C C20 4 0.4058 0.0970 0.0879 1.0
C C21 4 0.4129 0.6628 0.2896 1.0
C C22 4 0.4414 0.6342 0.8846 1.0
C C23 4 0.4457 0.2468 0.5652 1.0
C C24 4 0.4764 0.0509 0.1618 1.0
N N25 4 0.1339 0.2015 0.2917 1.0
N N26 4 0.2929 0.0189 0.0236 1.0
N N27 4 0.3608 0.2243 0.4902 1.0
]
|
[0.292,0.294,0.301,0.265,0.318,0.608,0.294,0.243,0.295,0.474,0.62,0.319,0.601,0.364,0.409,0.565,0.54,0.202,0.19,0.384,1.0,0.421,0.411,0.399,0.193,0.17,0.169,0.156,0.153,0.127,0.106,0.098,0.08,0.076,0.076,0.073,0.072,0.072,0.071,0.068]
|
COD
|
4028824
|
C17H12O2
|
data_[H96C136O16]
loop_
_atom_type_symbol
_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 [21.8697]
_cell_length_b [5.5982]
_cell_length_c [25.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17O2]
_chemical_formula_sum '[H96 C136 O16]'
_cell_volume [2592.9592]
_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 0.0068 0.2401 0.8944 1.0
H H1 4 0.0119 0.0097 0.6804 1.0
H H2 4 0.0322 0.5139 0.4682 1.0
H H3 4 0.0535 0.0199 0.2748 1.0
H H4 4 0.1369 0.1728 0.8037 1.0
H H5 4 0.1452 0.6174 0.7353 1.0
H H6 4 0.1506 0.5513 0.1853 1.0
H H7 4 0.1554 0.6027 0.3775 1.0
H H8 4 0.1610 0.0855 0.5679 1.0
H H9 4 0.2355 0.5597 0.8398 1.0
H H10 4 0.2356 0.1470 0.0696 1.0
H H11 4 0.2495 0.5684 0.9524 1.0
H H12 4 0.2508 0.2049 0.7372 1.0
H H13 4 0.3006 0.6466 0.1463 1.0
H H14 4 0.3188 0.5627 0.7184 1.0
H H15 4 0.3217 0.6089 0.5740 1.0
H H16 4 0.3377 0.6927 0.3945 1.0
H H17 4 0.3382 0.1786 0.4599 1.0
H H18 4 0.3738 0.5179 0.5203 1.0
H H19 4 0.3869 0.1454 0.6755 1.0
H H20 4 0.4317 0.0442 0.9406 1.0
H H21 4 0.4729 0.1081 0.5859 1.0
H H22 4 0.4902 0.1155 0.1498 1.0
H H23 4 0.4918 0.1620 0.7768 1.0
C C24 4 0.0223 0.1134 0.3317 1.0
C C25 4 0.0333 0.2249 0.8764 1.0
C C26 4 0.0609 0.1313 0.3047 1.0
C C27 4 0.0677 0.6289 0.4773 1.0
C C28 4 0.0837 0.0386 0.8948 1.0
C C29 4 0.0890 0.6978 0.0265 1.0
C C30 4 0.0982 0.6314 0.4448 1.0
C C31 4 0.1106 0.1858 0.8220 1.0
C C32 4 0.1218 0.0215 0.8663 1.0
C C33 4 0.1447 0.5309 0.0369 1.0
C C34 4 0.1735 0.5389 0.0030 1.0
C C35 4 0.1846 0.7239 0.7570 1.0
C C36 4 0.1887 0.5807 0.2272 1.0
C C37 4 0.2315 0.1184 0.5089 1.0
C C38 4 0.2393 0.6885 0.8190 1.0
C C39 4 0.2487 0.0742 0.7584 1.0
C C40 4 0.2550 0.1814 0.0464 1.0
C C41 4 0.2638 0.0682 0.4772 1.0
C C42 4 0.3006 0.6621 0.3523 1.0
C C43 4 0.3062 0.0346 0.8218 1.0
C C44 4 0.3076 0.0293 0.0498 1.0
C C45 4 0.3169 0.2161 0.4815 1.0
C C46 4 0.3383 0.0828 0.0176 1.0
C C47 4 0.3430 0.6425 0.1874 1.0
C C48 4 0.3536 0.6839 0.7309 1.0
C C49 4 0.3728 0.1858 0.8553 1.0
C C50 4 0.3942 0.0317 0.7049 1.0
C C51 4 0.4158 0.6921 0.7925 1.0
C C52 4 0.4284 0.5175 0.8400 1.0
C C53 4 0.4318 0.1633 0.9154 1.0
C C54 4 0.4567 0.0424 0.7653 1.0
C C55 4 0.4676 0.6245 0.3091 1.0
C C56 4 0.4884 0.0005 0.3997 1.0
C C57 4 0.4950 0.1809 0.4418 1.0
O O58 4 0.0636 0.6979 0.0589 1.0
O O59 4 0.1509 0.7066 0.9570 1.0
O O60 4 0.3701 0.1375 0.3174 1.0
O O61 4 0.4487 0.7030 0.0032 1.0
]
|
[0.605,0.591,0.591,0.398,0.548,0.971,0.613,0.613,0.413,0.548,0.971,0.398,0.968,0.968,0.968,0.968,0.968,0.545,0.747,0.747,1.0,0.988,0.951,0.911,0.882,0.878,0.876,0.873,0.873,0.866,0.861,0.858,0.845,0.832,0.818,0.809,0.787,0.769,0.706,0.7]
|
COD
|
2228107
|
C19H10N3NiO2S10
|
data_[Ni4H40C76S40N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4896]
_cell_length_b [25.7890]
_cell_length_c [12.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH10C19S10N3O2]
_chemical_formula_sum '[Ni4 H40 C76 S40 N12 O8]'
_cell_volume [2532.2251]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1250 0.5352 0.4229 1.0
H H1 4 0.1371 0.5581 0.1013 1.0
H H2 4 0.1435 0.0159 0.4936 1.0
H H3 4 0.1793 0.6565 0.0976 1.0
H H4 4 0.2295 0.7228 0.9847 1.0
H H5 4 0.2637 0.6097 0.2749 1.0
H H6 4 0.2965 0.2184 0.3357 1.0
H H7 4 0.3549 0.1503 0.2307 1.0
H H8 4 0.3891 0.5398 0.8265 1.0
H H9 4 0.3948 0.0348 0.2219 1.0
H H10 4 0.4516 0.6031 0.3372 1.0
C C11 4 0.0396 0.6369 0.5171 1.0
C C12 4 0.0626 0.0570 0.7605 1.0
C C13 4 0.0997 0.7114 0.6712 1.0
C C14 4 0.1579 0.1416 0.6780 1.0
C C15 4 0.1933 0.6270 0.5861 1.0
C C16 4 0.2162 0.0665 0.8297 1.0
C C17 4 0.2328 0.5387 0.1150 1.0
C C18 4 0.2358 0.0055 0.5513 1.0
C C19 4 0.2853 0.6693 0.1100 1.0
C C20 4 0.3145 0.7088 0.0432 1.0
C C21 4 0.3706 0.6045 0.2623 1.0
C C22 4 0.3716 0.5543 0.1992 1.0
C C23 4 0.3785 0.0338 0.5752 1.0
C C24 4 0.4032 0.2059 0.3505 1.0
C C25 4 0.4388 0.1658 0.2876 1.0
C C26 4 0.4722 0.7277 0.0638 1.0
C C27 4 0.4838 0.5198 0.8412 1.0
C C28 4 0.4878 0.0246 0.2792 1.0
C C29 4 0.4965 0.2293 0.0025 1.0
S S30 4 0.0123 0.6018 0.8483 1.0
S S31 4 0.0445 0.5031 0.7211 1.0
S S32 4 0.0533 0.1921 0.9474 1.0
S S33 4 0.0536 0.0968 0.0947 1.0
S S34 4 0.0851 0.7379 0.2500 1.0
S S35 4 0.1695 0.1927 0.6016 1.0
S S36 4 0.2710 0.6716 0.6966 1.0
S S37 4 0.2980 0.5730 0.5656 1.0
S S38 4 0.3054 0.0256 0.9419 1.0
S S39 4 0.3147 0.1207 0.7956 1.0
N N40 4 0.3834 0.0807 0.5065 1.0
N N41 4 0.4084 0.6487 0.1936 1.0
N N42 4 0.4725 0.1947 0.0531 1.0
O O43 4 0.2608 0.0926 0.4310 1.0
O O44 4 0.4880 0.6049 0.9721 1.0
]
|
[0.431,0.351,0.31,0.17,0.266,0.661,0.37,0.947,0.741,0.839,0.262,0.562,0.589,0.661,0.238,0.34,0.276,0.427,0.825,0.508,1.0,0.975,0.814,0.414,0.387,0.282,0.259,0.251,0.249,0.248,0.232,0.23,0.219,0.218,0.199,0.192,0.19,0.187,0.171,0.169]
|
COD
|
2225800
|
C27H24N3S
|
data_[H96C108S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.4816]
_cell_length_b [13.7322]
_cell_length_c [14.8358]
_cell_angle_alpha [81.8410]
_cell_angle_beta [77.0830]
_cell_angle_gamma [83.8640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C27SN3]
_chemical_formula_sum '[H96 C108 S4 N12]'
_cell_volume [2249.9973]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0039 0.1308 0.4241 1.0
H H1 2 0.0111 0.2156 0.7807 1.0
H H2 2 0.0332 0.6468 0.3338 0.42
H H3 2 0.0360 0.7143 0.3907 0.58
H H4 2 0.0413 0.2151 0.1182 1.0
H H5 2 0.0654 0.7834 0.1176 1.0
H H6 2 0.0667 0.6690 0.4872 0.58
H H7 2 0.0720 0.0995 0.9383 1.0
H H8 2 0.0767 0.5387 0.3719 0.42
H H9 2 0.0876 0.6437 0.4803 0.42
H H10 2 0.0898 0.1089 0.6613 1.0
H H11 2 0.1046 0.5428 0.3946 0.58
H H12 2 0.1119 0.8654 0.7815 1.0
H H13 2 0.1156 0.9984 0.5528 1.0
H H14 2 0.1173 0.3385 0.9955 1.0
H H15 2 0.1262 0.8000 0.4088 0.42
H H16 2 0.1388 0.1909 0.8840 1.0
H H17 2 0.1414 0.6179 0.2381 0.58
H H18 2 0.1473 0.0946 0.8367 1.0
H H19 2 0.1533 0.1543 0.2917 1.0
H H20 2 0.1577 0.8186 0.4178 0.58
H H21 2 0.1579 0.3994 0.5324 1.0
H H22 2 0.1822 0.6014 0.2135 0.42
H H23 2 0.1923 0.2866 0.4255 1.0
H H24 2 0.1932 0.6022 0.0027 1.0
H H25 2 0.2098 0.8676 0.9997 1.0
H H26 2 0.2154 0.6076 0.5975 1.0
H H27 2 0.2161 0.6012 0.4376 0.42
H H28 2 0.2281 0.5699 0.4074 0.58
H H29 2 0.2339 0.3622 0.6638 1.0
H H30 2 0.2372 0.7640 0.4532 0.42
H H31 2 0.2435 0.7324 0.4529 0.58
H H32 2 0.2568 0.5479 0.2500 0.58
H H33 2 0.2600 0.5483 0.2810 0.42
H H34 2 0.2633 0.6809 0.6502 1.0
H H35 2 0.2741 0.3058 0.2075 1.0
H H36 2 0.2926 0.9494 0.7263 1.0
H H37 2 0.2959 0.8483 0.6130 1.0
H H38 2 0.3062 0.1423 0.4525 1.0
H H39 2 0.3102 0.1418 0.1118 1.0
H H40 2 0.3463 0.4227 0.0864 1.0
H H41 2 0.3558 0.2215 0.6874 1.0
H H42 2 0.3561 0.9638 0.9112 1.0
H H43 2 0.3759 0.9362 0.5709 1.0
H H44 2 0.3955 0.1138 0.5770 1.0
H H45 2 0.3997 0.5363 0.5471 1.0
H H46 2 0.4017 0.1880 0.2709 1.0
H H47 2 0.4179 0.6494 0.5321 1.0
H H48 2 0.4326 0.9343 0.7107 1.0
H H49 2 0.4331 0.4367 0.4044 1.0
H H50 2 0.4357 0.8313 0.5981 1.0
H H51 2 0.4497 0.5709 0.9713 1.0
H H52 2 0.4565 0.1783 0.9716 1.0
H H53 2 0.4868 0.5049 0.2396 1.0
H H54 2 0.4917 0.6350 0.6639 1.0
H H55 2 0.4961 0.4275 0.6880 1.0
C C56 2 0.0134 0.8249 0.1602 1.0
C C57 2 0.0159 0.0875 0.3795 1.0
C C58 2 0.0248 0.5716 0.7535 1.0
C C59 2 0.0376 0.7650 0.8857 1.0
C C60 2 0.0413 0.3571 0.9837 1.0
C C61 2 0.0415 0.0566 0.6709 1.0
C C62 2 0.0478 0.9579 0.2496 1.0
C C63 2 0.0561 0.9905 0.6067 1.0
C C64 2 0.0596 0.6866 0.9533 1.0
C C65 2 0.0961 0.1365 0.8782 1.0
C C66 2 0.1000 0.6851 0.4213 0.58
C C67 2 0.1007 0.6051 0.3504 0.42
C C68 2 0.1051 0.1020 0.3004 1.0
C C69 2 0.1218 0.0370 0.2340 1.0
C C70 2 0.1282 0.8132 0.8253 1.0
C C71 2 0.1325 0.5235 0.7770 1.0
C C72 2 0.1338 0.4536 0.8521 1.0
C C73 2 0.1499 0.6467 0.4240 0.42
C C74 2 0.1608 0.5936 0.3786 0.58
C C75 2 0.1705 0.9486 0.1091 1.0
C C76 2 0.1775 0.6542 0.9585 1.0
C C77 2 0.1949 0.7533 0.4069 1.0
C C78 2 0.2003 0.0314 0.1436 1.0
C C79 2 0.2037 0.3403 0.5419 1.0
C C80 2 0.2076 0.6061 0.2700 1.0
C C81 2 0.2247 0.2739 0.4784 1.0
C C82 2 0.2292 0.9226 0.0218 1.0
C C83 2 0.2451 0.7809 0.8321 1.0
C C84 2 0.2488 0.5437 0.7225 1.0
C C85 2 0.2512 0.3183 0.6194 1.0
C C86 2 0.2709 0.6999 0.8975 1.0
C C87 2 0.2730 0.6138 0.6348 1.0
C C88 2 0.2759 0.7603 0.3116 1.0
C C89 2 0.2802 0.6939 0.2515 1.0
C C90 2 0.2891 0.0877 0.0894 1.0
C C91 2 0.2938 0.1888 0.4942 1.0
C C92 2 0.3162 0.9803 0.9695 1.0
C C93 2 0.3230 0.2345 0.6346 1.0
C C94 2 0.3371 0.4887 0.7574 1.0
C C95 2 0.3449 0.1706 0.5697 1.0
C C96 2 0.3472 0.0640 0.0014 1.0
C C97 2 0.3563 0.3062 0.1847 1.0
C C98 2 0.3571 0.8343 0.2749 1.0
C C99 2 0.3612 0.9026 0.7105 1.0
C C100 2 0.3678 0.8773 0.6145 1.0
C C101 2 0.3697 0.9139 0.3237 1.0
C C102 2 0.3980 0.5935 0.5790 1.0
C C103 2 0.3998 0.3774 0.1121 1.0
C C104 2 0.3998 0.6858 0.8825 1.0
C C105 2 0.4238 0.8236 0.1866 1.0
C C106 2 0.4317 0.2366 0.2235 1.0
C C107 2 0.4370 0.1262 0.9456 1.0
C C108 2 0.4457 0.7588 0.8104 1.0
C C109 2 0.4682 0.4891 0.7136 1.0
C C110 2 0.4785 0.6183 0.9223 1.0
C C111 2 0.4892 0.5757 0.6360 1.0
S S112 2 0.2819 0.4121 0.8574 1.0
S S113 2 0.3829 0.7206 0.1481 1.0
N N114 2 0.0326 0.4199 0.9126 1.0
N N115 2 0.0583 0.3886 0.2688 1.0
N N116 2 0.0800 0.9040 0.1739 1.0
N N117 2 0.3507 0.8167 0.7815 1.0
N N118 2 0.3760 0.9764 0.3657 1.0
N N119 2 0.4915 0.1135 0.8618 1.0
]
|
[0.242,0.277,0.223,0.32,0.233,0.244,0.265,0.323,0.226,0.153,0.327,0.132,0.237,0.56,0.249,0.246,0.355,0.332,0.236,0.247,1.0,0.998,0.866,0.782,0.737,0.703,0.66,0.589,0.518,0.379,0.363,0.33,0.266,0.265,0.239,0.213,0.195,0.191,0.19,0.184]
|
COD
|
2233895
|
C12H12N4S
|
data_[H48C48S4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0688]
_cell_length_b [8.0116]
_cell_length_c [15.7479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C12SN4]
_chemical_formula_sum '[H48 C48 S4 N16]'
_cell_volume [1216.0626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0367 0.6750 0.7919 1.0
H H1 4 0.0536 0.2011 0.6431 1.0
H H2 4 0.1144 0.1031 0.7320 1.0
H H3 4 0.1338 0.5370 0.5145 1.0
H H4 4 0.2045 0.0281 0.5781 1.0
H H5 4 0.2504 0.6587 0.0770 1.0
H H6 4 0.2612 0.5700 0.1675 1.0
H H7 4 0.2986 0.1484 0.2323 0.223
H H8 4 0.3419 0.6694 0.9414 0.777
H H9 4 0.4560 0.2140 0.4039 1.0
H H10 4 0.4560 0.6960 0.3027 0.223
H H11 4 0.4619 0.5808 0.7102 0.223
H H12 4 0.4759 0.6361 0.7244 0.777
H H13 4 0.4760 0.6270 0.5503 1.0
H H14 4 0.4944 0.7125 0.3540 0.777
C C15 4 0.0235 0.0354 0.3620 1.0
C C16 4 0.0320 0.1256 0.6845 1.0
C C17 4 0.0629 0.6345 0.1006 1.0
C C18 4 0.1072 0.1731 0.9477 1.0
C C19 4 0.1581 0.0883 0.3701 1.0
C C20 4 0.2011 0.2394 0.4143 1.0
C C21 4 0.2079 0.5787 0.1063 1.0
C C22 4 0.2575 0.5108 0.8374 1.0
C C23 4 0.3177 0.0482 0.2633 0.223
C C24 4 0.3242 0.1613 0.9392 1.0
C C25 4 0.3425 0.6330 0.8854 0.777
C C26 4 0.4110 0.5830 0.7509 0.223
C C27 4 0.4110 0.7040 0.8054 0.223
C C28 4 0.4219 0.6147 0.7621 0.777
C C29 4 0.4344 0.6978 0.8355 0.777
S S30 4 0.3270 0.6710 0.8810 0.223
S S31 4 0.2974 0.0366 0.2418 0.777
N N32 4 0.0233 0.7212 0.5586 1.0
N N33 4 0.1713 0.0358 0.9886 1.0
N N34 4 0.3057 0.0275 0.9833 1.0
N N35 4 0.4467 0.1879 0.9192 1.0
]
|
[0.246,0.309,0.179,0.276,0.183,0.263,0.322,0.29,0.225,0.451,0.188,0.282,0.341,0.638,0.597,0.373,0.379,0.58,0.797,0.397,1.0,0.755,0.709,0.588,0.465,0.458,0.444,0.325,0.318,0.318,0.271,0.255,0.231,0.223,0.213,0.191,0.185,0.182,0.176,0.166]
|
COD
|
2219652
|
C7H7CeN2O8
|
data_[Ce2H14C14N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0298]
_cell_length_b [8.7161]
_cell_length_c [8.8201]
_cell_angle_alpha [115.5140]
_cell_angle_beta [101.7470]
_cell_angle_gamma [95.9990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeH7C7(NO4)2]
_chemical_formula_sum '[Ce2 H14 C14 N4 O16]'
_cell_volume [532.3772]
_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
[
Ce Ce0 2 0.3392 0.5856 0.3232 1.0
H H1 2 0.0092 0.9311 0.2498 1.0
H H2 2 0.0197 0.8603 0.4939 1.0
H H3 2 0.1736 0.2001 0.1447 1.0
H H4 2 0.2566 0.2414 0.3126 1.0
H H5 2 0.3192 0.9114 0.0122 1.0
H H6 2 0.3465 0.3599 0.8122 1.0
H H7 2 0.4745 0.2960 0.8795 1.0
C C8 2 0.0567 0.4734 0.9350 1.0
C C9 2 0.0669 0.9965 0.7544 1.0
C C10 2 0.0845 0.8704 0.5992 1.0
C C11 2 0.2585 0.9048 0.9071 1.0
C C12 2 0.2763 0.7791 0.7518 1.0
C C13 2 0.3960 0.6567 0.7474 1.0
C C14 2 0.4287 0.0068 0.4295 1.0
N N15 2 0.1556 0.0173 0.9097 1.0
N N16 2 0.1921 0.7628 0.5966 1.0
O O17 2 0.0157 0.5707 0.2208 1.0
O O18 2 0.2021 0.2812 0.2493 1.0
O O19 2 0.2132 0.4771 0.9986 1.0
O O20 2 0.3110 0.8737 0.3300 1.0
O O21 2 0.3927 0.5389 0.5971 1.0
O O22 2 0.4243 0.3016 0.7879 1.0
O O23 2 0.4425 0.1502 0.4270 1.0
O O24 2 0.4946 0.6763 0.8853 1.0
]
|
[0.361,0.485,0.547,0.468,0.473,0.381,0.419,0.427,0.2,0.508,0.513,0.487,0.389,0.382,0.47,0.154,0.311,0.568,0.32,0.514,1.0,0.957,0.727,0.723,0.712,0.709,0.704,0.686,0.674,0.661,0.655,0.652,0.646,0.644,0.643,0.641,0.632,0.63,0.622,0.616]
|
COD
|
2216170
|
C4H12Br3Cu2N
|
data_[Cu8H48C16Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.0180]
_cell_length_b [6.5466]
_cell_length_c [9.6698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cu2H12C4Br3N]
_chemical_formula_sum '[Cu8 H48 C16 Br12 N4]'
_cell_volume [1077.3128]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0737 0.5013 0.4316 1.0
H H1 8 0.0651 0.1303 0.0895 1.0
H H2 8 0.1167 0.0632 0.8136 1.0
H H3 8 0.1516 0.5545 0.9407 1.0
H H4 8 0.2047 0.1303 0.1358 1.0
H H5 8 0.2077 0.0604 0.8384 1.0
H H6 4 0.0313 0.2500 0.9623 1.0
H H7 4 0.2374 0.7500 0.5392 1.0
C C8 8 0.1572 0.0635 0.8826 1.0
C C9 4 0.0709 0.2500 0.0330 1.0
C C10 4 0.2111 0.2500 0.0796 1.0
Br Br11 4 0.0418 0.7500 0.6328 1.0
Br Br12 4 0.0983 0.7500 0.2487 1.0
Br Br13 4 0.1700 0.2500 0.4972 1.0
N N14 4 0.1507 0.2500 0.9673 1.0
]
|
[0.413,0.634,0.689,0.341,0.408,0.708,0.423,0.7,0.521,0.201,0.452,0.204,0.518,0.115,0.624,0.845,0.837,0.386,0.494,0.519,1.0,0.663,0.486,0.469,0.398,0.371,0.367,0.344,0.333,0.319,0.308,0.295,0.292,0.29,0.29,0.262,0.252,0.248,0.247,0.245]
|
COD
|
2242833
|
C28H32N2O4
|
data_[H128C112N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7307]
_cell_length_b [19.7330]
_cell_length_c [22.4360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14NO2]
_chemical_formula_sum '[H128 C112 N8 O16]'
_cell_volume [2534.9249]
_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 0.0169 0.6554 0.0413 1.0
H H1 4 0.0203 0.5759 0.0555 1.0
H H2 4 0.0470 0.1798 0.2340 1.0
H H3 4 0.0488 0.0128 0.1092 1.0
H H4 4 0.0719 0.2231 0.8015 1.0
H H5 4 0.0836 0.2244 0.1076 1.0
H H6 4 0.0957 0.1276 0.3994 1.0
H H7 4 0.1540 0.1368 0.9250 1.0
H H8 4 0.1610 0.0380 0.6183 1.0
H H9 4 0.1679 0.0477 0.7570 1.0
H H10 4 0.1808 0.6338 0.4972 1.0
H H11 4 0.1877 0.6264 0.4262 1.0
H H12 4 0.2131 0.0769 0.1235 1.0
H H13 4 0.2566 0.7324 0.1032 1.0
H H14 4 0.2625 0.5871 0.6851 1.0
H H15 4 0.2715 0.5649 0.4684 1.0
H H16 4 0.2746 0.7026 0.1696 1.0
H H17 4 0.2801 0.5091 0.8438 1.0
H H18 4 0.2921 0.1021 0.2828 1.0
H H19 4 0.3040 0.7006 0.3166 1.0
H H20 4 0.3078 0.0150 0.0853 1.0
H H21 4 0.3294 0.2222 0.7242 1.0
H H22 4 0.3776 0.6060 0.9454 1.0
H H23 4 0.3858 0.2260 0.4963 1.0
H H24 4 0.3985 0.2155 0.0458 1.0
H H25 4 0.4018 0.5281 0.7833 1.0
H H26 4 0.4142 0.7243 0.9517 1.0
H H27 4 0.4148 0.5302 0.3055 1.0
H H28 4 0.4314 0.0938 0.5016 1.0
H H29 4 0.4655 0.0388 0.5537 1.0
H H30 4 0.4866 0.0907 0.8938 1.0
H H31 4 0.4981 0.7013 0.1292 1.0
C C32 4 0.0013 0.1337 0.2363 1.0
C C33 4 0.0145 0.6201 0.8503 1.0
C C34 4 0.0308 0.6214 0.0731 1.0
C C35 4 0.0400 0.6904 0.8531 1.0
C C36 4 0.0807 0.0753 0.0384 1.0
C C37 4 0.0851 0.0192 0.2690 1.0
C C38 4 0.1005 0.2278 0.6100 1.0
C C39 4 0.1243 0.0013 0.7581 1.0
C C40 4 0.1473 0.0859 0.6162 1.0
C C41 4 0.1473 0.0873 0.2652 1.0
C C42 4 0.1601 0.6024 0.4635 1.0
C C43 4 0.1701 0.0422 0.0938 1.0
C C44 4 0.2085 0.1958 0.8045 1.0
C C45 4 0.2115 0.6132 0.2894 1.0
C C46 4 0.2509 0.5278 0.8032 1.0
C C47 4 0.2546 0.1573 0.8552 1.0
C C48 4 0.2570 0.6291 0.1057 1.0
C C49 4 0.2651 0.1952 0.5768 1.0
C C50 4 0.2716 0.5452 0.2871 1.0
C C51 4 0.2780 0.6551 0.7877 1.0
C C52 4 0.2878 0.1232 0.5796 1.0
C C53 4 0.3276 0.6972 0.1289 1.0
C C54 4 0.3607 0.1947 0.7583 1.0
C C55 4 0.3972 0.6152 0.6879 1.0
C C56 4 0.4225 0.2361 0.5384 1.0
C C57 4 0.4412 0.6539 0.7391 1.0
C C58 4 0.4532 0.1170 0.8590 1.0
C C59 4 0.4674 0.0873 0.5443 1.0
N N60 4 0.1699 0.5983 0.8087 1.0
N N61 4 0.2065 0.7110 0.8136 1.0
O O62 4 0.0984 0.1609 0.8992 1.0
O O63 4 0.2047 0.0798 0.9961 1.0
O O64 4 0.3625 0.6568 0.3180 1.0
O O65 4 0.3839 0.5820 0.1148 1.0
]
|
[0.252,0.2,0.241,0.31,0.227,0.292,0.268,0.314,0.204,0.203,0.327,0.303,0.299,0.562,0.269,0.323,0.231,0.247,0.265,0.336,1.0,0.771,0.764,0.64,0.527,0.421,0.372,0.364,0.297,0.294,0.28,0.259,0.252,0.247,0.238,0.232,0.174,0.167,0.158,0.154]
|
COD
|
2206353
|
C15H13BrO3
|
data_[H52C60Br4O12]
loop_
_atom_type_symbol
_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 [12.2420]
_cell_length_b [5.1770]
_cell_length_c [22.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15BrO3]
_chemical_formula_sum '[H52 C60 Br4 O12]'
_cell_volume [1368.6325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0864 0.6339 1.0
H H1 4 0.0171 0.1977 0.2932 1.0
H H2 4 0.0516 0.2337 0.5278 1.0
H H3 4 0.1059 0.5536 0.6029 1.0
H H4 4 0.1124 0.2484 0.9753 1.0
H H5 4 0.1385 0.6379 0.4124 1.0
H H6 4 0.1507 0.0424 0.5274 1.0
H H7 4 0.1817 0.1919 0.2632 1.0
H H8 4 0.2673 0.5081 0.1914 1.0
H H9 4 0.3007 0.6245 0.3822 1.0
H H10 4 0.3507 0.5498 0.7567 1.0
H H11 4 0.3954 0.7199 0.3028 1.0
H H12 4 0.4700 0.6000 0.5838 1.0
C C13 4 0.0622 0.5856 0.8546 1.0
C C14 4 0.0746 0.0808 0.3111 1.0
C C15 4 0.1230 0.2157 0.5184 1.0
C C16 4 0.1467 0.7489 0.3814 1.0
C C17 4 0.1735 0.0768 0.2934 1.0
C C18 4 0.1791 0.5639 0.5986 1.0
C C19 4 0.2082 0.0967 0.0572 1.0
C C20 4 0.2441 0.7427 0.3637 1.0
C C21 4 0.2544 0.7412 0.6343 1.0
C C22 4 0.2607 0.5942 0.8193 1.0
C C23 4 0.3189 0.0789 0.0525 1.0
C C24 4 0.3660 0.7449 0.1297 1.0
C C25 4 0.3665 0.6047 0.7995 1.0
C C26 4 0.3965 0.5928 0.5879 1.0
C C27 4 0.4449 0.5586 0.1684 1.0
Br Br28 4 0.3672 0.2094 0.4958 1.0
O O29 4 0.2160 0.6042 0.1726 1.0
O O30 4 0.4197 0.0887 0.7044 1.0
O O31 4 0.4515 0.0678 0.3399 1.0
]
|
[0.326,0.275,0.263,0.818,0.261,0.261,0.298,0.918,0.178,0.839,0.446,0.196,0.21,0.591,0.638,0.447,0.619,0.812,0.6,0.326,1.0,0.861,0.654,0.569,0.543,0.505,0.474,0.367,0.348,0.315,0.3,0.285,0.283,0.273,0.253,0.25,0.231,0.217,0.213,0.2]
|
COD
|
2207393
|
C27H20N2O3
|
data_[H40C54N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9088]
_cell_length_b [10.7469]
_cell_length_c [12.3067]
_cell_angle_alpha [86.4210]
_cell_angle_beta [89.1840]
_cell_angle_gamma [83.7150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C27N2O3]
_chemical_formula_sum '[H40 C54 N4 O6]'
_cell_volume [1037.6654]
_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 0.9309 0.2985 1.0
H H1 2 0.0408 0.2602 0.2666 1.0
H H2 2 0.0501 0.3673 0.7222 1.0
H H3 2 0.1041 0.2221 0.9533 1.0
H H4 2 0.1177 0.7657 0.5767 1.0
H H5 2 0.1523 0.3921 0.1216 1.0
H H6 2 0.1709 0.8227 0.1252 1.0
H H7 2 0.2068 0.3905 0.5650 1.0
H H8 2 0.2273 0.1287 0.6837 0.5
H H9 2 0.2757 0.0221 0.3837 1.0
H H10 2 0.2785 0.6808 0.9453 1.0
H H11 2 0.2890 0.6790 0.4320 1.0
H H12 2 0.3038 0.8758 0.8638 1.0
H H13 2 0.3328 0.4508 0.9460 1.0
H H14 2 0.3360 0.1573 0.0587 1.0
H H15 2 0.3517 0.1556 0.6927 0.5
H H16 2 0.3653 0.9591 0.1488 0.5
H H17 2 0.3818 0.8874 0.2074 0.5
H H18 2 0.3936 0.1087 0.5282 1.0
H H19 2 0.4202 0.2804 0.3774 1.0
H H20 2 0.4398 0.2750 0.8709 1.0
H H21 2 0.4574 0.8944 0.7028 1.0
C C22 2 0.0096 0.4491 0.2551 1.0
C C23 2 0.0101 0.6699 0.6999 1.0
C C24 2 0.0103 0.9384 0.0265 1.0
C C25 2 0.0252 0.0591 0.6364 1.0
C C26 2 0.0484 0.9929 0.4518 1.0
C C27 2 0.0644 0.4473 0.6929 1.0
C C28 2 0.1043 0.6856 0.6061 1.0
C C29 2 0.1049 0.4646 0.1528 1.0
C C30 2 0.1153 0.1420 0.9875 1.0
C C31 2 0.1554 0.9028 0.0911 1.0
C C32 2 0.1580 0.4607 0.5991 1.0
C C33 2 0.1791 0.5810 0.5558 1.0
C C34 2 0.1825 0.0940 0.6245 1.0
C C35 2 0.2126 0.0318 0.4476 1.0
C C36 2 0.2532 0.1035 0.0508 1.0
C C37 2 0.2720 0.9832 0.1042 1.0
C C38 2 0.2849 0.0832 0.5322 1.0
C C39 2 0.3378 0.6881 0.8798 1.0
C C40 2 0.3538 0.8045 0.8319 1.0
C C41 2 0.3913 0.4572 0.8802 1.0
C C42 2 0.4096 0.5796 0.8316 1.0
C C43 2 0.4294 0.5225 0.3179 1.0
C C44 2 0.4453 0.8153 0.7352 1.0
C C45 2 0.4544 0.3520 0.8353 1.0
C C46 2 0.4554 0.6449 0.2673 1.0
C C47 2 0.4819 0.2895 0.3130 1.0
C C48 2 0.4992 0.4093 0.2670 1.0
N N49 2 0.2751 0.6010 0.4613 1.0
N N50 2 0.3434 0.5051 0.4098 1.0
O O51 2 0.1270 0.5630 0.1060 1.0
O O52 2 0.2508 0.1359 0.7000 0.5
O O53 2 0.3987 0.9515 0.1712 0.5
O O54 2 0.4007 0.7432 0.3112 1.0
]
|
[0.301,0.235,0.185,0.251,0.204,0.609,0.259,0.226,0.493,0.19,0.258,0.288,0.333,0.324,0.253,0.614,0.295,0.147,0.548,0.395,1.0,0.373,0.305,0.273,0.265,0.263,0.248,0.224,0.197,0.186,0.182,0.166,0.162,0.153,0.149,0.146,0.117,0.117,0.115,0.115]
|
COD
|
2224266
|
C24H35CdN5O2S4
|
data_[Cd4H140C96S16N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [7.3277]
_cell_length_b [23.8220]
_cell_length_c [17.1159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH35C24S4N5O2]
_chemical_formula_sum '[Cd4 H140 C96 S16 N20 O8]'
_cell_volume [2944.2860]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2226 0.7423 0.5469 1.0
H H1 4 0.0107 0.2078 0.7562 1.0
H H2 4 0.0530 0.0264 0.3283 1.0
H H3 4 0.0530 0.0317 0.1071 1.0
H H4 4 0.0710 0.0718 0.8009 1.0
H H5 4 0.1014 0.0680 0.0346 1.0
H H6 4 0.1155 0.0956 0.2352 1.0
H H7 4 0.1319 0.0680 0.3996 1.0
H H8 4 0.1500 0.6300 0.3739 1.0
H H9 4 0.1766 0.1926 0.0474 1.0
H H10 4 0.1895 0.1373 0.3070 1.0
H H11 4 0.1916 0.0535 0.6969 1.0
H H12 4 0.1977 0.5616 0.2792 1.0
H H13 4 0.2018 0.5702 0.0784 1.0
H H14 4 0.2086 0.5250 0.5251 1.0
H H15 4 0.2182 0.1191 0.7868 1.0
H H16 4 0.2248 0.0741 0.1207 1.0
H H17 4 0.2511 0.6683 0.7655 1.0
H H18 4 0.2640 0.5462 0.6640 1.0
H H19 4 0.2742 0.0854 0.9205 1.0
H H20 4 0.2952 0.6714 0.3424 1.0
H H21 4 0.2961 0.1316 0.5714 1.0
H H22 4 0.2978 0.2460 0.2737 1.0
H H23 4 0.3082 0.0238 0.8884 1.0
H H24 4 0.3111 0.5294 0.0280 1.0
H H25 4 0.3333 0.5960 0.0219 1.0
H H26 4 0.3472 0.0235 0.2903 1.0
H H27 4 0.3515 0.6003 0.2498 1.0
H H28 4 0.3612 0.0032 0.3802 1.0
H H29 4 0.3805 0.1949 0.1672 1.0
H H30 4 0.3806 0.0175 0.0388 1.0
H H31 4 0.4225 0.1842 0.4793 1.0
H H32 4 0.4261 0.0651 0.3614 1.0
H H33 4 0.4397 0.5052 0.6758 1.0
H H34 4 0.4471 0.6205 0.4415 1.0
H H35 4 0.4629 0.1231 0.7006 1.0
C C36 4 0.0475 0.2282 0.7138 1.0
C C37 4 0.0676 0.7310 0.8597 1.0
C C38 4 0.0929 0.5670 0.9633 1.0
C C39 4 0.1000 0.1069 0.2894 1.0
C C40 4 0.1289 0.6678 0.1631 1.0
C C41 4 0.1430 0.2130 0.0905 1.0
C C42 4 0.1435 0.0567 0.3450 1.0
C C43 4 0.1535 0.0479 0.0833 1.0
C C44 4 0.2033 0.0789 0.7990 1.0
C C45 4 0.2165 0.2443 0.2242 1.0
C C46 4 0.2339 0.6009 0.2710 1.0
C C47 4 0.2471 0.5655 0.0281 1.0
C C48 4 0.2499 0.7017 0.8757 1.0
C C49 4 0.2634 0.6316 0.3497 1.0
C C50 4 0.2656 0.2142 0.1615 1.0
C C51 4 0.2802 0.0012 0.0636 1.0
C C52 4 0.3192 0.6710 0.8178 1.0
C C53 4 0.3208 0.0644 0.8780 1.0
C C54 4 0.3363 0.0352 0.3442 1.0
C C55 4 0.3645 0.5311 0.6381 1.0
C C56 4 0.4102 0.6278 0.5951 1.0
C C57 4 0.4131 0.1493 0.5859 1.0
C C58 4 0.4884 0.6445 0.8379 1.0
C C59 4 0.4895 0.1805 0.5316 1.0
S S60 4 0.0431 0.1948 0.4083 1.0
S S61 4 0.1759 0.6405 0.5923 1.0
S S62 4 0.3525 0.6918 0.1686 1.0
S S63 4 0.4524 0.1797 0.9345 1.0
N N64 4 0.0208 0.7394 0.4204 1.0
N N65 4 0.0289 0.0674 0.5880 1.0
N N66 4 0.0887 0.6281 0.2127 1.0
N N67 4 0.3447 0.7059 0.9500 1.0
N N68 4 0.4822 0.5778 0.6194 1.0
O O69 4 0.2616 0.0448 0.7393 1.0
O O70 4 0.4126 0.6034 0.3986 1.0
]
|
[0.314,0.284,0.503,0.386,0.321,0.449,0.241,0.606,0.438,0.448,0.683,0.405,0.379,0.57,0.488,0.468,0.446,0.317,0.484,0.689,1.0,0.494,0.444,0.423,0.417,0.389,0.382,0.366,0.348,0.32,0.303,0.302,0.302,0.295,0.268,0.264,0.263,0.262,0.262,0.262]
|
COD
|
2020727
|
C12H32Cl4Co2O4
|
data_[Co8H128C48Cl16O16]
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
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 [16.5619]
_cell_length_b [9.4778]
_cell_length_c [15.6842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoH16C6(ClO)2]
_chemical_formula_sum '[Co8 H128 C48 Cl16 O16]'
_cell_volume [2204.9916]
_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
[
Co Co0 4 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.0269 0.2500 1.0
H H2 8 0.0079 0.4946 0.8877 1.0
H H3 8 0.0101 0.3324 0.0003 1.0
H H4 8 0.0497 0.3584 0.6654 1.0
H H5 8 0.0497 0.3800 0.8437 1.0
H H6 8 0.0753 0.1440 0.9185 1.0
H H7 8 0.1300 0.9380 0.1529 1.0
H H8 8 0.1449 0.4582 0.0513 1.0
H H9 8 0.1556 0.4539 0.3260 1.0
H H10 8 0.1651 0.3017 0.0941 1.0
H H11 8 0.1673 0.2943 0.5517 1.0
H H12 8 0.1840 0.3419 0.0055 1.0
H H13 8 0.2068 0.9386 0.0354 1.0
H H14 8 0.2087 0.4546 0.2621 1.0
H H15 8 0.2197 0.4163 0.8321 1.0
H H16 8 0.2228 0.7168 0.1650 1.0
H H17 8 0.2253 0.2215 0.4000 1.0
C C18 8 0.0110 0.3938 0.8755 1.0
C C19 8 0.0496 0.3146 0.9684 1.0
C C20 8 0.1441 0.3579 0.0357 1.0
C C21 8 0.2099 0.0923 0.5977 1.0
C C22 8 0.2116 0.5186 0.8237 1.0
C C23 8 0.2195 0.2510 0.6042 1.0
Cl Cl24 8 0.0152 0.1561 0.3787 1.0
Cl Cl25 8 0.1285 0.1023 0.8025 1.0
O O26 8 0.0488 0.1635 0.9502 1.0
O O27 8 0.1270 0.9485 0.1007 1.0
]
|
[0.421,0.901,0.743,0.786,0.577,0.457,0.534,0.992,0.387,0.555,0.78,0.428,0.523,0.67,0.682,0.881,0.504,0.433,0.321,0.239,1.0,0.977,0.939,0.843,0.756,0.749,0.74,0.72,0.663,0.652,0.641,0.637,0.609,0.605,0.599,0.597,0.595,0.557,0.544,0.521]
|
COD
|
2216543
|
C18H19NO2
|
data_[H38C36N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8603]
_cell_length_b [7.2525]
_cell_length_c [18.8750]
_cell_angle_alpha [89.2680]
_cell_angle_beta [82.7340]
_cell_angle_gamma [76.0450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C18NO2]
_chemical_formula_sum '[H38 C36 N2 O4]'
_cell_volume [772.1618]
_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 0.0382 0.1507 0.1865 1.0
H H1 2 0.0571 0.0477 0.8953 1.0
H H2 2 0.0636 0.4020 0.1176 1.0
H H3 2 0.0642 0.7132 0.9272 1.0
H H4 2 0.0839 0.4401 0.7038 1.0
H H5 2 0.1505 0.1452 0.5222 1.0
H H6 2 0.1673 0.1951 0.7816 1.0
H H7 2 0.1930 0.3030 0.3490 1.0
H H8 2 0.2080 0.8983 0.0698 1.0
H H9 2 0.2198 0.3859 0.0010 1.0
H H10 2 0.2865 0.8864 0.3201 1.0
H H11 2 0.2871 0.1634 0.0033 1.0
H H12 2 0.3021 0.0979 0.1508 1.0
H H13 2 0.3599 0.3757 0.5228 1.0
H H14 2 0.3711 0.6354 0.3983 1.0
H H15 2 0.4020 0.5568 0.7880 1.0
H H16 2 0.4130 0.2812 0.0477 1.0
H H17 2 0.4140 0.8548 0.7444 1.0
H H18 2 0.4929 0.3170 0.8684 1.0
C C19 2 0.0127 0.2688 0.7839 1.0
C C20 2 0.0367 0.5832 0.2629 1.0
C C21 2 0.0844 0.2847 0.0908 1.0
C C22 2 0.1054 0.9338 0.1145 1.0
C C23 2 0.1391 0.1171 0.1414 1.0
C C24 2 0.1583 0.7737 0.1661 1.0
C C25 2 0.2042 0.8262 0.6118 1.0
C C26 2 0.2614 0.1397 0.5538 1.0
C C27 2 0.2634 0.4695 0.2608 1.0
C C28 2 0.2664 0.2782 0.0306 1.0
C C29 2 0.3061 0.9916 0.6019 1.0
C C30 2 0.3858 0.2759 0.5546 1.0
C C31 2 0.3872 0.6597 0.1651 1.0
C C32 2 0.4009 0.8798 0.3506 1.0
C C33 2 0.4421 0.5127 0.2125 1.0
C C34 2 0.4506 0.7319 0.3983 1.0
C C35 2 0.4704 0.9838 0.6493 1.0
C C36 2 0.4719 0.8126 0.6949 1.0
N N37 2 0.3062 0.3156 0.3071 1.0
O O38 2 0.0610 0.7763 0.5816 1.0
O O39 2 0.2966 0.7245 0.6671 1.0
]
|
[0.256,0.239,0.309,0.215,0.189,0.25,0.281,0.192,0.344,0.176,0.303,0.513,0.326,0.281,0.25,0.475,0.211,0.314,0.105,0.386,1.0,0.544,0.403,0.34,0.251,0.208,0.204,0.2,0.196,0.187,0.156,0.152,0.148,0.146,0.118,0.109,0.107,0.105,0.092,0.085]
|
COD
|
1543730
|
C20H13BF2N4O
|
data_[B4H52C80N16O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [10.1440]
_cell_length_b [16.2760]
_cell_length_c [13.0907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH13C20N4OF2]
_chemical_formula_sum '[B4 H52 C80 N16 O4 F8]'
_cell_volume [1698.7034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4916 0.1319 0.1609 1.0
H H1 4 0.0247 0.6324 0.5819 1.0
H H2 4 0.0341 0.1853 0.3544 1.0
H H3 4 0.0359 0.5538 0.9090 1.0
H H4 4 0.0551 0.5753 0.1016 1.0
H H5 4 0.0740 0.7345 0.0605 1.0
H H6 4 0.1284 0.5252 0.5326 1.0
H H7 4 0.1417 0.2172 0.8484 1.0
H H8 4 0.2141 0.5757 0.8581 1.0
H H9 4 0.2258 0.7045 0.9876 1.0
H H10 4 0.2415 0.1076 0.8043 1.0
H H11 4 0.2787 0.5543 0.4577 1.0
H H12 4 0.3876 0.0568 0.7105 1.0
H H13 4 0.4725 0.5894 0.8687 1.0
C C14 4 0.0206 0.0675 0.3815 1.0
C C15 4 0.0708 0.1330 0.3542 1.0
C C16 4 0.0721 0.5101 0.8863 1.0
C C17 4 0.0860 0.6439 0.5526 1.0
C C18 4 0.1150 0.7231 0.5396 1.0
C C19 4 0.1475 0.5794 0.5225 1.0
C C20 4 0.1766 0.1216 0.3263 1.0
C C21 4 0.1787 0.5228 0.8571 1.0
C C22 4 0.2007 0.2255 0.8163 1.0
C C23 4 0.2052 0.7411 0.4953 1.0
C C24 4 0.2323 0.1947 0.2952 1.0
C C25 4 0.2372 0.5970 0.4777 1.0
C C26 4 0.2583 0.1608 0.7886 1.0
C C27 4 0.2655 0.6779 0.4622 1.0
C C28 4 0.3436 0.1735 0.7362 1.0
C C29 4 0.3595 0.6953 0.4122 1.0
C C30 4 0.3685 0.2438 0.2198 1.0
C C31 4 0.4048 0.1116 0.7017 1.0
C C32 4 0.4809 0.7146 0.8567 1.0
C C33 4 0.4890 0.1311 0.6554 1.0
N N34 4 0.2340 0.0434 0.3260 1.0
N N35 4 0.3152 0.1795 0.2493 1.0
N N36 4 0.3912 0.7290 0.9010 1.0
N N37 4 0.4587 0.2248 0.1743 1.0
O O38 4 0.4074 0.6308 0.3848 1.0
F F39 4 0.3444 0.0921 0.0719 1.0
F F40 4 0.4142 0.5941 0.2184 1.0
]
|
[0.22,0.207,0.205,0.419,0.273,0.422,0.207,0.42,0.295,0.193,0.5,0.645,0.201,0.736,0.671,0.694,0.303,0.232,0.237,0.536,1.0,0.379,0.194,0.173,0.123,0.11,0.094,0.085,0.079,0.074,0.071,0.067,0.061,0.059,0.056,0.055,0.054,0.05,0.049,0.049]
|
COD
|
2241189
|
C17H16Cl2N4O5
|
data_[H32C34N8Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8853]
_cell_length_b [11.9445]
_cell_length_c [11.9521]
_cell_angle_alpha [114.4080]
_cell_angle_beta [102.8950]
_cell_angle_gamma [98.9390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C17N4Cl2O5]
_chemical_formula_sum '[H32 C34 N8 Cl4 O10]'
_cell_volume [959.5961]
_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 0.0325 0.7176 0.9656 1.0
H H1 2 0.0380 0.9720 0.7894 1.0
H H2 2 0.1459 0.9821 0.5651 1.0
H H3 2 0.1497 0.5449 0.6029 1.0
H H4 2 0.1944 0.4034 0.8551 1.0
H H5 2 0.2308 0.1309 0.6359 1.0
H H6 2 0.2327 0.9262 0.0355 1.0
H H7 2 0.2635 0.0462 0.5062 1.0
H H8 2 0.2838 0.8913 0.6690 1.0
H H9 2 0.3223 0.9022 0.2699 1.0
H H10 2 0.3694 0.4622 0.3714 1.0
H H11 2 0.3873 0.7228 0.7506 1.0
H H12 2 0.4052 0.8506 0.3645 1.0
H H13 2 0.4110 0.1120 0.0981 1.0
H H14 2 0.4177 0.7934 0.2236 1.0
H H15 2 0.4276 0.5841 0.0044 1.0
C C16 2 0.0147 0.8208 0.8665 1.0
C C17 2 0.0326 0.2833 0.1101 1.0
C C18 2 0.0866 0.1804 0.2460 1.0
C C19 2 0.1536 0.4594 0.7164 1.0
C C20 2 0.1684 0.9272 0.9606 1.0
C C21 2 0.1756 0.3867 0.1995 1.0
C C22 2 0.2077 0.5529 0.6837 1.0
C C23 2 0.2306 0.2870 0.3331 1.0
C C24 2 0.2333 0.4681 0.8348 1.0
C C25 2 0.2490 0.0499 0.5852 1.0
C C26 2 0.2741 0.3906 0.3111 1.0
C C27 2 0.3485 0.6588 0.7718 1.0
C C28 2 0.3727 0.5754 0.9227 1.0
C C29 2 0.3970 0.9490 0.6984 1.0
C C30 2 0.4075 0.2212 0.0073 1.0
C C31 2 0.4196 0.8698 0.2961 1.0
C C32 2 0.4325 0.6703 0.8920 1.0
N N33 2 0.0045 0.3455 0.6219 1.0
N N34 2 0.2155 0.0221 0.9408 1.0
N N35 2 0.3622 0.1210 0.0302 1.0
N N36 2 0.4106 0.0355 0.6583 1.0
Cl Cl37 2 0.2327 0.5163 0.1709 1.0
Cl Cl38 2 0.3572 0.2905 0.4720 1.0
O O39 2 0.0311 0.7414 0.3528 1.0
O O40 2 0.0508 0.0827 0.2733 1.0
O O41 2 0.0770 0.6561 0.4773 1.0
O O42 2 0.3244 0.2249 0.9113 1.0
O O43 2 0.4796 0.0620 0.2290 1.0
]
|
[0.296,0.299,0.513,0.307,0.2,0.603,0.48,0.498,0.183,0.236,0.282,0.309,0.341,0.61,0.366,0.343,0.474,0.564,0.258,0.636,1.0,0.296,0.151,0.151,0.133,0.13,0.127,0.117,0.097,0.096,0.096,0.089,0.088,0.084,0.074,0.074,0.071,0.068,0.067,0.061]
|
COD
|
2218857
|
C13H11ClN4O3
|
data_[H44C52N16Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9420]
_cell_length_b [20.3520]
_cell_length_c [8.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13N4ClO3]
_chemical_formula_sum '[H44 C52 N16 Cl4 O12]'
_cell_volume [1285.0944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0891 0.0658 0.3384 1.0
H H1 4 0.0960 0.7249 0.4352 1.0
H H2 4 0.0982 0.1781 0.2985 1.0
H H3 4 0.1046 0.5070 0.3516 1.0
H H4 4 0.2216 0.6647 0.8224 1.0
H H5 4 0.2627 0.1268 0.8248 1.0
H H6 4 0.3037 0.0226 0.5718 1.0
H H7 4 0.3577 0.5889 0.1195 1.0
H H8 4 0.3987 0.1766 0.5423 1.0
H H9 4 0.4009 0.1222 0.1693 1.0
H H10 4 0.4054 0.7329 0.1071 1.0
C C11 4 0.0113 0.0854 0.2453 1.0
C C12 4 0.0166 0.1522 0.2221 1.0
C C13 4 0.1010 0.6800 0.4159 1.0
C C14 4 0.2261 0.5746 0.5007 1.0
C C15 4 0.2275 0.6416 0.5271 1.0
C C16 4 0.3479 0.5291 0.6134 1.0
C C17 4 0.3591 0.6730 0.6779 1.0
C C18 4 0.3917 0.2094 0.8894 1.0
C C19 4 0.3999 0.0085 0.6579 1.0
C C20 4 0.4231 0.0774 0.1860 1.0
C C21 4 0.4322 0.5579 0.1859 1.0
C C22 4 0.4783 0.1273 0.7347 1.0
C C23 4 0.4878 0.5539 0.7408 1.0
N N24 4 0.1058 0.5489 0.3661 1.0
N N25 4 0.3139 0.0351 0.0853 1.0
N N26 4 0.3525 0.1494 0.8195 1.0
N N27 4 0.4479 0.7280 0.6258 1.0
Cl Cl28 4 0.0312 0.5819 0.8312 1.0
O O29 4 0.2699 0.6957 0.7906 1.0
O O30 4 0.2995 0.2418 0.9571 1.0
O O31 4 0.4187 0.1374 0.5615 1.0
]
|
[0.277,0.32,0.388,0.541,0.569,0.393,0.225,0.25,0.096,0.565,0.886,0.26,0.708,0.487,0.129,0.253,0.459,0.323,0.264,0.888,1.0,0.394,0.247,0.246,0.235,0.217,0.216,0.203,0.167,0.161,0.158,0.158,0.155,0.146,0.145,0.141,0.136,0.123,0.118,0.115]
|
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