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
|
1546720
|
C13H13NO3
|
data_[H52C52N4O12]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [12.2269]
_cell_length_b [6.7034]
_cell_length_c [14.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H13C13NO3]
_chemical_formula_sum '[H52 C52 N4 O12]'
_cell_volume [1154.1615]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0158 0.7236 0.3445 0.5
H H1 8 0.0232 0.1221 0.5790 0.5
H H2 8 0.0334 0.1485 0.5591 0.5
H H3 8 0.0361 0.2278 0.3033 0.5
H H4 8 0.1212 0.1236 0.2594 0.5
H H5 8 0.1393 0.1458 0.2500 0.5
H H6 8 0.1592 0.1325 0.6891 1.0
H H7 4 0.0454 0.2500 0.8454 1.0
H H8 4 0.1738 0.7500 0.4904 1.0
H H9 4 0.2228 0.7500 0.9198 1.0
H H10 4 0.2328 0.2500 0.1316 1.0
H H11 4 0.2339 0.2500 0.8477 1.0
C C12 4 0.0215 0.2500 0.9882 1.0
C C13 4 0.0375 0.2500 0.6071 1.0
C C14 4 0.0797 0.2500 0.0752 1.0
C C15 4 0.0820 0.2500 0.9033 1.0
C C16 4 0.0855 0.2500 0.2513 1.0
C C17 4 0.0879 0.7500 0.8322 1.0
C C18 4 0.0973 0.7500 0.0070 1.0
C C19 4 0.1468 0.7500 0.9216 1.0
C C20 4 0.1489 0.2500 0.6499 1.0
C C21 4 0.1683 0.7500 0.0944 1.0
C C22 4 0.1945 0.2500 0.0746 1.0
C C23 4 0.1950 0.2500 0.9045 1.0
C C24 4 0.2499 0.7500 0.4901 1.0
N N25 4 0.0241 0.2500 0.1617 1.0
O O26 4 0.1355 0.7500 0.7552 1.0
O O27 4 0.1366 0.7500 0.1750 1.0
O O28 4 0.2261 0.2500 0.5714 1.0
]
|
[0.161,0.324,0.162,0.225,0.974,0.229,0.724,0.627,0.912,0.494,0.932,0.203,0.218,0.322,0.58,0.364,0.269,0.789,0.587,0.689,1.0,0.171,0.083,0.08,0.074,0.059,0.039,0.035,0.033,0.03,0.025,0.023,0.021,0.019,0.018,0.018,0.017,0.016,0.015,0.015]
|
COD
|
2202858
|
C62H106P4Pt2
|
data_[P4H106Pt2C62]
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
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8760]
_cell_length_b [13.7290]
_cell_length_c [14.2320]
_cell_angle_alpha [81.8920]
_cell_angle_beta [74.6100]
_cell_angle_gamma [82.3880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H53PtC31]
_chemical_formula_sum '[P4 H106 Pt2 C62]'
_cell_volume [1647.1633]
_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 0.0032 0.3987 0.2698 1.0
P P1 2 0.4790 0.2189 0.1752 1.0
H H2 2 0.0020 0.7867 0.5937 1.0
H H3 2 0.0091 0.4981 0.8725 1.0
H H4 2 0.0104 0.1074 0.6176 1.0
H H5 2 0.0134 0.2184 0.6380 1.0
H H6 2 0.0160 0.9463 0.8889 1.0
H H7 2 0.0225 0.1221 0.9477 1.0
H H8 2 0.0258 0.4636 0.4083 1.0
H H9 2 0.0438 0.6049 0.2396 1.0
H H10 2 0.0669 0.1288 0.2210 1.0
H H11 2 0.0742 0.6260 0.3405 1.0
H H12 2 0.0868 0.7010 0.5266 1.0
H H13 2 0.0927 0.5952 0.8679 1.0
H H14 2 0.1238 0.4811 0.6269 1.0
H H15 2 0.1341 0.8260 0.1947 1.0
H H16 2 0.1356 0.2704 0.8970 1.0
H H17 2 0.1425 0.1515 0.7610 1.0
H H18 2 0.1514 0.9298 0.2264 1.0
H H19 2 0.1607 0.7292 0.7031 1.0
H H20 2 0.1613 0.0480 0.7176 1.0
H H21 2 0.1840 0.7870 0.5378 1.0
H H22 2 0.1933 0.5495 0.2744 1.0
H H23 2 0.2165 0.3484 0.0079 1.0
H H24 2 0.2360 0.2898 0.5606 1.0
H H25 2 0.2365 0.4303 0.7617 1.0
H H26 2 0.2450 0.6436 0.6362 1.0
H H27 2 0.2632 0.7560 0.9020 1.0
H H28 2 0.2748 0.8949 0.9698 1.0
H H29 2 0.2782 0.7499 0.3011 1.0
H H30 2 0.2802 0.4559 0.8569 1.0
H H31 2 0.2889 0.2925 0.6591 1.0
H H32 2 0.2921 0.6067 0.0055 1.0
H H33 2 0.3021 0.8558 0.3247 1.0
H H34 2 0.3053 0.1220 0.5620 1.0
H H35 2 0.3205 0.5278 0.7568 1.0
H H36 2 0.3218 0.1201 0.3684 1.0
H H37 2 0.3306 0.9736 0.8766 1.0
H H38 2 0.3436 0.6686 0.8365 1.0
H H39 2 0.3573 0.8898 0.7443 1.0
H H40 2 0.3653 0.9851 0.9790 1.0
H H41 2 0.3933 0.1200 0.6467 1.0
H H42 2 0.3981 0.6842 0.0241 1.0
H H43 2 0.4045 0.0806 0.1257 1.0
H H44 2 0.4051 0.0327 0.3032 1.0
H H45 2 0.4247 0.5933 0.3671 1.0
H H46 2 0.4304 0.7828 0.1417 1.0
H H47 2 0.4402 0.8026 0.6789 1.0
H H48 2 0.4471 0.7444 0.4266 1.0
H H49 2 0.4561 0.8885 0.1668 1.0
H H50 2 0.4602 0.1590 0.0328 1.0
H H51 2 0.4612 0.0463 0.3981 1.0
H H52 2 0.4745 0.2104 0.7787 1.0
H H53 2 0.4777 0.5964 0.9586 1.0
H H54 2 0.4975 0.2577 0.4750 1.0
Pt Pt55 2 0.2427 0.3105 0.2217 1.0
C C56 2 0.0110 0.1491 0.6688 1.0
C C57 2 0.0120 0.5072 0.6498 1.0
C C58 2 0.0327 0.1133 0.0898 1.0
C C59 2 0.0543 0.1543 0.9931 1.0
C C60 2 0.0817 0.1586 0.1552 1.0
C C61 2 0.0829 0.5431 0.8289 1.0
C C62 2 0.0830 0.5755 0.2970 1.0
C C63 2 0.1000 0.7450 0.5716 1.0
C C64 2 0.1219 0.2416 0.9631 1.0
C C65 2 0.1437 0.8588 0.2502 1.0
C C66 2 0.1442 0.6839 0.6592 1.0
C C67 2 0.1510 0.1206 0.7007 1.0
C C68 2 0.1531 0.2477 0.1282 1.0
C C69 2 0.1704 0.2879 0.0297 1.0
C C70 2 0.2447 0.4839 0.7983 1.0
C C71 2 0.2892 0.8194 0.2725 1.0
C C72 2 0.3007 0.1505 0.6229 1.0
C C73 2 0.3147 0.2612 0.5974 1.0
C C74 2 0.3325 0.3692 0.3141 1.0
C C75 2 0.3571 0.9377 0.9356 1.0
C C76 2 0.3596 0.7103 0.8836 1.0
C C77 2 0.3838 0.4057 0.3709 1.0
C C78 2 0.3840 0.6433 0.9765 1.0
C C79 2 0.4220 0.0810 0.3431 1.0
C C80 2 0.4380 0.8201 0.1939 1.0
C C81 2 0.4420 0.4522 0.4379 1.0
C C82 2 0.4548 0.5556 0.4217 1.0
C C83 2 0.4583 0.8500 0.7202 1.0
C C84 2 0.4737 0.2866 0.5379 1.0
C C85 2 0.4867 0.1252 0.0934 1.0
C C86 2 0.4897 0.3972 0.5159 1.0
]
|
[0.274,0.242,0.219,0.336,0.43,0.256,0.424,0.414,0.173,0.394,0.304,0.452,0.383,0.267,0.309,0.34,0.221,0.235,0.408,0.461,1.0,0.755,0.712,0.697,0.646,0.646,0.644,0.638,0.613,0.612,0.564,0.552,0.537,0.528,0.488,0.463,0.448,0.446,0.442,0.441]
|
COD
|
2019627
|
C10H11N3O2S
|
data_[H22C20S2N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7891]
_cell_length_b [8.8045]
_cell_length_c [10.9688]
_cell_angle_alpha [90.6380]
_cell_angle_beta [95.7940]
_cell_angle_gamma [107.9900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C10SN3O2]
_chemical_formula_sum '[H22 C20 S2 N6 O4]'
_cell_volume [528.5022]
_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 0.0040 0.5720 0.3822 1.0
H H1 2 0.1087 0.8026 0.9138 1.0
H H2 2 0.1652 0.1612 0.9528 1.0
H H3 2 0.1685 0.1039 0.3387 0.117
H H4 2 0.1786 0.0475 0.2970 0.883
H H5 2 0.1794 0.2798 0.7614 1.0
H H6 2 0.2244 0.9841 0.6625 0.883
H H7 2 0.2255 0.0389 0.6999 0.117
H H8 2 0.3108 0.7449 0.6061 0.117
H H9 2 0.3511 0.9997 0.4030 0.883
H H10 2 0.3640 0.6533 0.9766 1.0
H H11 2 0.3834 0.7264 0.5814 0.883
H H12 2 0.4218 0.9793 0.2370 0.117
H H13 2 0.4441 0.9266 0.2128 0.883
H H14 2 0.4441 0.8498 0.8136 0.117
H H15 2 0.4543 0.9160 0.5572 0.117
H H16 2 0.4880 0.1044 0.1670 0.883
C C17 2 0.0599 0.2223 0.9292 1.0
C C18 2 0.0682 0.2908 0.8164 1.0
C C19 2 0.0942 0.6230 0.2135 1.0
C C20 2 0.1021 0.7571 0.9920 1.0
C C21 2 0.2062 0.4446 0.3625 1.0
C C22 2 0.2538 0.6685 0.0306 1.0
C C23 2 0.2935 0.2691 0.4892 1.0
C C24 2 0.3120 0.2013 0.3623 0.117
C C25 2 0.3496 0.0723 0.3348 0.883
C C26 2 0.4360 0.9230 0.7466 0.117
C C27 2 0.4400 0.2454 0.3863 0.883
C C28 2 0.4530 0.8423 0.6248 0.117
C C29 2 0.4951 0.9588 0.7604 0.883
S S30 2 0.3118 0.3571 0.2556 0.117
S S31 2 0.4016 0.3858 0.2717 0.883
N N32 2 0.0916 0.5504 0.3276 1.0
N N33 2 0.1772 0.3829 0.4717 1.0
N N34 2 0.2530 0.6027 0.1409 1.0
O O35 2 0.2433 0.9180 0.7141 0.883
O O36 2 0.2220 0.9643 0.7475 0.117
O O37 2 0.2882 0.1935 0.5823 1.0
]
|
[0.269,0.361,0.305,0.646,0.42,0.192,0.503,0.553,0.851,0.512,0.505,0.437,0.244,0.364,0.474,0.364,0.211,0.22,0.374,0.425,1.0,0.378,0.289,0.219,0.195,0.176,0.175,0.156,0.148,0.144,0.134,0.133,0.109,0.106,0.103,0.097,0.097,0.09,0.089,0.089]
|
COD
|
2215288
|
C23H24N2
|
data_[H96C92N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0611]
_cell_length_b [16.0637]
_cell_length_c [20.2579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8579]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C23N2]
_chemical_formula_sum '[H96 C92 N8]'
_cell_volume [1897.3178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0108 0.0848 0.0221 1.0
H H1 4 0.0237 0.5030 0.3031 1.0
H H2 4 0.0297 0.1821 0.0238 1.0
H H3 4 0.0451 0.5753 0.8257 1.0
H H4 4 0.0979 0.6244 0.0074 1.0
H H5 4 0.1310 0.7140 0.8264 1.0
H H6 4 0.1527 0.5831 0.6019 1.0
H H7 4 0.1858 0.5135 0.4144 1.0
H H8 4 0.1945 0.6816 0.2047 1.0
H H9 4 0.2014 0.2174 0.9208 1.0
H H10 4 0.2124 0.1662 0.8162 1.0
H H11 4 0.2138 0.1179 0.1462 1.0
H H12 4 0.2395 0.0583 0.4929 1.0
H H13 4 0.2439 0.5454 0.2907 1.0
H H14 4 0.2728 0.0699 0.2706 1.0
H H15 4 0.2868 0.0319 0.6514 1.0
H H16 4 0.2899 0.1671 0.2758 1.0
H H17 4 0.3159 0.6844 0.1071 1.0
H H18 4 0.3624 0.0550 0.3950 1.0
H H19 4 0.3886 0.5670 0.4016 1.0
H H20 4 0.4569 0.2309 0.1335 1.0
H H21 4 0.4617 0.6285 0.8689 1.0
H H22 4 0.4679 0.6001 0.6955 1.0
H H23 4 0.4830 0.7021 0.4853 1.0
C C24 4 0.0056 0.1973 0.6651 1.0
C C25 4 0.0495 0.6225 0.0472 1.0
C C26 4 0.0562 0.1143 0.6652 1.0
C C27 4 0.0703 0.6357 0.4737 1.0
C C28 4 0.0857 0.1531 0.1500 1.0
C C29 4 0.0972 0.1181 0.3342 1.0
C C30 4 0.1055 0.6565 0.1649 1.0
C C31 4 0.1233 0.5514 0.3135 1.0
C C32 4 0.1519 0.0835 0.4530 1.0
C C33 4 0.1533 0.2436 0.1527 1.0
C C34 4 0.1782 0.6585 0.1065 1.0
C C35 4 0.1860 0.1203 0.2719 1.0
C C36 4 0.2232 0.5612 0.3901 1.0
C C37 4 0.2253 0.0814 0.3943 1.0
C C38 4 0.2541 0.0884 0.6521 1.0
C C39 4 0.2819 0.6107 0.5967 1.0
C C40 4 0.2834 0.6413 0.5334 1.0
C C41 4 0.3321 0.1905 0.9161 1.0
C C42 4 0.3388 0.1600 0.8540 1.0
C C43 4 0.3528 0.2302 0.6409 1.0
C C44 4 0.4028 0.1457 0.6400 1.0
C C45 4 0.4714 0.6206 0.6529 1.0
C C46 4 0.4783 0.6811 0.5276 1.0
N N47 4 0.0061 0.1275 0.2080 1.0
N N48 4 0.1174 0.6367 0.4075 1.0
]
|
[0.246,0.204,0.169,0.489,0.182,0.314,0.311,0.305,0.211,0.525,0.299,0.239,0.282,0.407,0.252,0.285,0.325,0.39,0.296,0.455,1.0,0.808,0.399,0.28,0.244,0.206,0.189,0.186,0.177,0.153,0.139,0.137,0.132,0.13,0.118,0.118,0.102,0.101,0.1,0.099]
|
COD
|
2002975
|
C25H24N2O4S
|
data_[H96C100S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0292]
_cell_length_b [15.5790]
_cell_length_c [15.0208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4699]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C25S(NO2)2]
_chemical_formula_sum '[H96 C100 S4 N8 O16]'
_cell_volume [2261.8961]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0340 0.6113 0.2708 1.0
H H1 4 0.0349 0.6931 0.7153 1.0
H H2 4 0.0467 0.6163 0.4793 1.0
H H3 4 0.0576 0.5842 0.1760 1.0
H H4 4 0.1091 0.0394 0.9046 1.0
H H5 4 0.1134 0.1865 0.3980 1.0
H H6 4 0.1429 0.2038 0.3019 1.0
H H7 4 0.1680 0.1253 0.6253 1.0
H H8 4 0.1702 0.6144 0.9623 1.0
H H9 4 0.1745 0.0422 0.3904 1.0
H H10 4 0.1760 0.0472 0.7697 1.0
H H11 4 0.1762 0.7404 0.4922 1.0
H H12 4 0.2002 0.0576 0.2936 1.0
H H13 4 0.2153 0.5988 0.7314 1.0
H H14 4 0.2966 0.2495 0.6405 1.0
H H15 4 0.3052 0.6143 0.2353 1.0
H H16 4 0.3426 0.5148 0.0869 1.0
H H17 4 0.3470 0.2043 0.4745 1.0
H H18 4 0.4210 0.7147 0.9547 1.0
H H19 4 0.4293 0.5014 0.8387 1.0
H H20 4 0.4425 0.6204 0.5871 1.0
H H21 4 0.4758 0.7136 0.2484 1.0
H H22 4 0.4832 0.1113 0.7539 1.0
H H23 4 0.4896 0.1143 0.0482 1.0
C C24 4 0.0042 0.6681 0.4574 1.0
C C25 4 0.0181 0.6800 0.9336 1.0
C C26 4 0.0342 0.6323 0.2101 1.0
C C27 4 0.0813 0.7423 0.4654 1.0
C C28 4 0.1120 0.1610 0.3388 1.0
C C29 4 0.1239 0.7139 0.7219 1.0
C C30 4 0.1247 0.1772 0.6053 1.0
C C31 4 0.1384 0.1709 0.0836 1.0
C C32 4 0.1473 0.6984 0.2219 1.0
C C33 4 0.1986 0.0563 0.9060 1.0
C C34 4 0.2016 0.2485 0.1140 1.0
C C35 4 0.2080 0.0837 0.3534 1.0
C C36 4 0.2334 0.6573 0.7316 1.0
C C37 4 0.2387 0.0610 0.8256 1.0
C C38 4 0.2835 0.6724 0.2334 1.0
C C39 4 0.2925 0.0770 0.9896 1.0
C C40 4 0.3588 0.0990 0.3985 1.0
C C41 4 0.3731 0.0862 0.8270 1.0
C C42 4 0.3859 0.7327 0.2419 1.0
C C43 4 0.4060 0.5533 0.0742 1.0
C C44 4 0.4079 0.1645 0.4610 1.0
C C45 4 0.4269 0.1010 0.9921 1.0
C C46 4 0.4518 0.6705 0.9967 1.0
C C47 4 0.4569 0.0430 0.3809 1.0
C C48 4 0.4672 0.1051 0.9112 1.0
S S49 4 0.2381 0.0775 0.0913 1.0
N N50 4 0.3585 0.6159 0.0131 1.0
N N51 4 0.3635 0.6827 0.7411 1.0
O O52 4 0.0879 0.6059 0.9380 1.0
O O53 4 0.1480 0.0049 0.0895 1.0
O O54 4 0.3594 0.0868 0.1679 1.0
O O55 4 0.4055 0.0909 0.7457 1.0
]
|
[0.252,0.529,0.273,0.186,0.402,0.218,0.288,0.384,0.502,0.384,0.546,0.24,0.272,0.527,0.584,0.524,0.43,0.346,0.49,0.572,1.0,0.809,0.589,0.548,0.536,0.385,0.377,0.356,0.351,0.289,0.263,0.262,0.241,0.238,0.236,0.222,0.207,0.198,0.194,0.189]
|
COD
|
2019137
|
C45H70ClO4P
|
data_[P4H280C180Cl4O16]
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
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 [13.6822]
_cell_length_b [17.0621]
_cell_length_c [18.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH70C45ClO4]
_chemical_formula_sum '[P4 H280 C180 Cl4 O16]'
_cell_volume [4356.1222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2145 0.0096 0.0308 1.0
H H1 4 0.0021 0.8498 0.8563 1.0
H H2 4 0.0024 0.4401 0.1474 1.0
H H3 4 0.0090 0.6518 0.7806 1.0
H H4 4 0.0092 0.5996 0.0742 1.0
H H5 4 0.0145 0.3250 0.2166 1.0
H H6 4 0.0185 0.7222 0.7244 1.0
H H7 4 0.0200 0.9612 0.7172 1.0
H H8 4 0.0294 0.1508 0.2023 1.0
H H9 4 0.0415 0.5167 0.2958 1.0
H H10 4 0.0439 0.4175 0.4646 1.0
H H11 4 0.0440 0.4824 0.8889 1.0
H H12 4 0.0458 0.3280 0.4902 1.0
H H13 4 0.0488 0.8483 0.6393 1.0
H H14 4 0.0542 0.7850 0.9052 1.0
H H15 4 0.0555 0.4789 0.6321 1.0
H H16 4 0.0615 0.2109 0.1407 1.0
H H17 4 0.0723 0.6602 0.4393 1.0
H H18 4 0.0766 0.5689 0.4583 1.0
H H19 4 0.0865 0.1080 0.0607 1.0
H H20 4 0.0938 0.1982 0.3889 1.0
H H21 4 0.0960 0.0324 0.7199 1.0
H H22 4 0.0975 0.3942 0.5377 1.0
H H23 4 0.0978 0.1787 0.8476 1.0
H H24 4 0.0985 0.0662 0.3231 1.0
H H25 4 0.1002 0.4724 0.1840 1.0
H H26 4 0.1040 0.3958 0.1346 1.0
H H27 4 0.1048 0.8127 0.2005 1.0
H H28 4 0.1057 0.5983 0.3797 1.0
H H29 4 0.1086 0.8817 0.9856 1.0
H H30 4 0.1116 0.6953 0.7701 1.0
H H31 4 0.1126 0.6951 0.6042 1.0
H H32 4 0.1147 0.5746 0.7106 1.0
H H33 4 0.1188 0.8474 0.8621 1.0
H H34 4 0.1207 0.7599 0.0475 1.0
H H35 4 0.1226 0.9508 0.7573 1.0
H H36 4 0.1267 0.3194 0.3125 1.0
H H37 4 0.1380 0.7965 0.3734 1.0
H H38 4 0.1397 0.1513 0.1738 1.0
H H39 4 0.1399 0.2174 0.6213 1.0
H H40 4 0.1455 0.8422 0.5914 1.0
H H41 4 0.1520 0.8311 0.6764 1.0
H H42 4 0.1530 0.1298 0.6505 1.0
H H43 4 0.1575 0.6538 0.9283 1.0
H H44 4 0.1610 0.7254 0.1216 1.0
H H45 4 0.1673 0.2124 0.4543 1.0
H H46 4 0.1677 0.5794 0.0346 1.0
H H47 4 0.1726 0.2594 0.9428 1.0
H H48 4 0.1731 0.6150 0.6002 1.0
H H49 4 0.1754 0.3994 0.2855 1.0
H H50 4 0.1779 0.4403 0.0266 1.0
H H51 4 0.1781 0.5770 0.8814 1.0
H H52 4 0.1816 0.3223 0.2368 1.0
H H53 4 0.1848 0.2136 0.0171 1.0
H H54 4 0.1865 0.0074 0.3406 1.0
H H55 4 0.1866 0.8702 0.3341 1.0
H H56 4 0.1978 0.4481 0.9424 1.0
H H57 4 0.2030 0.6811 0.6570 1.0
H H58 4 0.2051 0.8749 0.4625 1.0
H H59 4 0.2072 0.2140 0.3737 1.0
H H60 4 0.2077 0.2008 0.6896 1.0
H H61 4 0.2079 0.9558 0.6497 1.0
H H62 4 0.2081 0.0894 0.3021 1.0
H H63 4 0.2244 0.7402 0.4835 1.0
H H64 4 0.2246 0.5179 0.4985 1.0
H H65 4 0.2259 0.7191 0.0505 1.0
H H66 4 0.2281 0.0826 0.0604 1.0
H H67 4 0.2386 0.3889 0.4329 1.0
H H68 4 0.2414 0.7873 0.3341 1.0
H H69 4 0.2494 0.1465 0.5479 1.0
H H70 4 0.2495 0.9055 0.9242 1.0
C C71 4 0.0017 0.5106 0.6182 1.0
C C72 4 0.0023 0.5022 0.9254 1.0
C C73 4 0.0058 0.0856 0.8540 1.0
C C74 4 0.0085 0.9848 0.1843 1.0
C C75 4 0.0184 0.0717 0.4649 1.0
C C76 4 0.0221 0.9096 0.2111 1.0
C C77 4 0.0420 0.3826 0.5063 1.0
C C78 4 0.0433 0.5414 0.9830 1.0
C C79 4 0.0442 0.0979 0.1034 1.0
C C80 4 0.0455 0.3745 0.2341 1.0
C C81 4 0.0522 0.6773 0.7458 1.0
C C82 4 0.0533 0.8953 0.9528 1.0
C C83 4 0.0575 0.8393 0.8882 1.0
C C84 4 0.0622 0.6072 0.4206 1.0
C C85 4 0.0647 0.4251 0.1693 1.0
C C86 4 0.0661 0.0149 0.1290 1.0
C C87 4 0.0667 0.9800 0.9291 1.0
C C88 4 0.0711 0.1581 0.1601 1.0
C C89 4 0.0794 0.6192 0.6875 1.0
C C90 4 0.0892 0.1291 0.8698 1.0
C C91 4 0.0894 0.9753 0.7166 1.0
C C92 4 0.0947 0.8637 0.1816 1.0
C C93 4 0.0976 0.9909 0.5808 1.0
C C94 4 0.1190 0.8594 0.6376 1.0
C C95 4 0.1194 0.0625 0.4678 1.0
C C96 4 0.1358 0.9467 0.6465 1.0
C C97 4 0.1396 0.9661 0.0999 1.0
C C98 4 0.1408 0.3519 0.2705 1.0
C C99 4 0.1456 0.0280 0.9494 1.0
C C100 4 0.1482 0.6559 0.6323 1.0
C C101 4 0.1531 0.5520 0.9884 1.0
C C102 4 0.1537 0.8885 0.1253 1.0
C C103 4 0.1588 0.0199 0.5253 1.0
C C104 4 0.1601 0.1023 0.9171 1.0
C C105 4 0.1604 0.1894 0.4065 1.0
C C106 4 0.1672 0.0626 0.3376 1.0
C C107 4 0.1792 0.7517 0.0769 1.0
C C108 4 0.1804 0.1012 0.4104 1.0
C C109 4 0.1857 0.1802 0.6433 1.0
C C110 4 0.1909 0.6031 0.9273 1.0
C C111 4 0.1998 0.8227 0.3620 1.0
C C112 4 0.2057 0.4737 0.9890 1.0
C C113 4 0.2175 0.2285 0.9724 1.0
C C114 4 0.2262 0.8309 0.0940 1.0
C C115 4 0.2478 0.1550 0.9318 1.0
Cl Cl116 4 0.2193 0.3884 0.7492 1.0
O O117 4 0.1525 0.3343 0.7825 1.0
O O118 4 0.1876 0.6462 0.2517 1.0
O O119 4 0.1913 0.3991 0.6773 1.0
O O120 4 0.2169 0.4602 0.7862 1.0
]
|
[0.115,0.244,0.244,0.255,0.331,0.14,0.14,0.231,0.231,0.231,0.299,0.23,0.23,0.284,0.284,0.293,0.293,0.304,0.156,0.235,1.0,0.575,0.564,0.44,0.371,0.349,0.347,0.293,0.292,0.292,0.264,0.262,0.262,0.259,0.258,0.243,0.243,0.199,0.155,0.149]
|
COD
|
2203194
|
C23H13N2O
|
data_[H52C92N8O4]
loop_
_atom_type_symbol
_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 [6.1396]
_cell_length_b [13.6929]
_cell_length_c [20.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C23N2O]
_chemical_formula_sum '[H52 C92 N8 O4]'
_cell_volume [1702.1703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.5452 0.8971 1.0
H H1 4 0.0654 0.1611 0.6812 1.0
H H2 4 0.0867 0.0933 0.8779 1.0
H H3 4 0.1571 0.1454 0.2545 1.0
H H4 4 0.1748 0.5354 0.2084 1.0
H H5 4 0.1818 0.0338 0.1366 1.0
H H6 4 0.2403 0.5823 0.7160 1.0
H H7 4 0.2926 0.1850 0.0888 1.0
H H8 4 0.3518 0.5426 0.9669 1.0
H H9 4 0.3812 0.0528 0.9578 1.0
H H10 4 0.3904 0.1596 0.5403 1.0
H H11 4 0.4132 0.1716 0.3287 1.0
H H12 4 0.4379 0.0798 0.7049 1.0
C C13 4 0.0408 0.1889 0.2547 1.0
C C14 4 0.0701 0.6629 0.8470 1.0
C C15 4 0.1171 0.5932 0.8932 1.0
C C16 4 0.1762 0.6872 0.2918 1.0
C C17 4 0.2127 0.1322 0.8841 1.0
C C18 4 0.2212 0.2141 0.8450 1.0
C C19 4 0.2212 0.7393 0.8398 1.0
C C20 4 0.2234 0.6897 0.0856 1.0
C C21 4 0.2387 0.6376 0.5090 1.0
C C22 4 0.3036 0.5371 0.2397 1.0
C C23 4 0.3105 0.0355 0.1678 1.0
C C24 4 0.3210 0.5920 0.9356 1.0
C C25 4 0.3314 0.6124 0.2880 1.0
C C26 4 0.3450 0.5336 0.7147 1.0
C C27 4 0.3886 0.1081 0.9319 1.0
C C28 4 0.4072 0.2270 0.3545 1.0
C C29 4 0.4152 0.7485 0.5969 1.0
C C30 4 0.4226 0.6654 0.5581 1.0
C C31 4 0.4246 0.1857 0.1186 1.0
C C32 4 0.4272 0.7392 0.8845 1.0
C C33 4 0.4597 0.0324 0.7378 1.0
C C34 4 0.4670 0.1113 0.1650 1.0
C C35 4 0.4738 0.6619 0.9317 1.0
N N36 4 0.0710 0.6410 0.0756 1.0
N N37 4 0.0943 0.6120 0.4703 1.0
O O38 4 0.0376 0.2303 0.7997 1.0
]
|
[0.274,0.227,0.144,0.242,0.305,0.5,0.205,0.175,0.595,0.254,0.488,0.246,0.178,0.097,0.453,0.212,0.232,0.319,0.293,0.633,1.0,0.431,0.304,0.252,0.233,0.192,0.172,0.129,0.128,0.125,0.119,0.118,0.103,0.096,0.095,0.094,0.092,0.091,0.082,0.079]
|
COD
|
2215841
|
C33H37Cl3LaN7O3
|
data_[La4H148C132N28Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0344]
_cell_length_b [17.3861]
_cell_length_c [20.7680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH37C33N7(ClO)3]
_chemical_formula_sum '[La4 H148 C132 N28 Cl12 O12]'
_cell_volume [3621.8896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2657 0.2422 0.5070 1.0
H H1 4 0.0039 0.7174 0.7273 1.0
H H2 4 0.0237 0.5613 0.3979 1.0
H H3 4 0.0264 0.0875 0.2178 1.0
H H4 4 0.0315 0.5296 0.0854 1.0
H H5 4 0.0350 0.1675 0.9005 1.0
H H6 4 0.0430 0.1072 0.2912 1.0
H H7 4 0.0494 0.0214 0.2682 1.0
H H8 4 0.0535 0.5545 0.6407 1.0
H H9 4 0.0543 0.7258 0.7991 1.0
H H10 4 0.0595 0.0863 0.5345 1.0
H H11 4 0.1036 0.6570 0.7572 1.0
H H12 4 0.1715 0.7458 0.1414 1.0
H H13 4 0.1801 0.6340 0.4731 1.0
H H14 4 0.1803 0.0957 0.7470 1.0
H H15 4 0.1834 0.6813 0.9627 1.0
H H16 4 0.1920 0.1715 0.6605 1.0
H H17 4 0.1933 0.5623 0.9141 1.0
H H18 4 0.2065 0.6800 0.3112 1.0
H H19 4 0.2175 0.5962 0.1233 1.0
H H20 4 0.2334 0.1894 0.2266 1.0
H H21 4 0.2523 0.6845 0.6702 1.0
H H22 4 0.2695 0.1725 0.2991 1.0
H H23 4 0.2812 0.1186 0.8026 1.0
H H24 4 0.3103 0.0472 0.7591 1.0
H H25 4 0.3188 0.7341 0.1666 1.0
H H26 4 0.3297 0.0528 0.3812 1.0
H H27 4 0.3460 0.6323 0.5485 1.0
H H28 4 0.3673 0.1476 0.2453 1.0
H H29 4 0.3721 0.0257 0.2362 1.0
H H30 4 0.3797 0.7386 0.0000 1.0
H H31 4 0.4051 0.5584 0.3494 1.0
H H32 4 0.4683 0.6055 0.1328 1.0
H H33 4 0.4696 0.6113 0.7740 1.0
H H34 4 0.4819 0.6936 0.8043 1.0
H H35 4 0.4864 0.0583 0.8840 1.0
H H36 4 0.4978 0.1821 0.7696 1.0
H H37 4 0.4993 0.1700 0.1107 1.0
C C38 4 0.0136 0.0529 0.8910 1.0
C C39 4 0.0596 0.5155 0.4138 1.0
C C40 4 0.0683 0.1209 0.9161 1.0
C C41 4 0.0711 0.0736 0.2575 1.0
C C42 4 0.0785 0.7102 0.7566 1.0
C C43 4 0.1166 0.5098 0.0802 1.0
C C44 4 0.1348 0.0601 0.5498 1.0
C C45 4 0.1617 0.5170 0.4613 1.0
C C46 4 0.2118 0.0541 0.9832 1.0
C C47 4 0.2146 0.5872 0.4873 1.0
C C48 4 0.2273 0.5492 0.1026 1.0
C C49 4 0.2370 0.7388 0.6734 1.0
C C50 4 0.2406 0.6871 0.2704 1.0
C C51 4 0.2647 0.6566 0.9579 1.0
C C52 4 0.2710 0.5860 0.9293 1.0
C C53 4 0.2728 0.0980 0.7598 1.0
C C54 4 0.2753 0.1535 0.2559 1.0
C C55 4 0.2805 0.0191 0.2393 1.0
C C56 4 0.2831 0.1800 0.6659 1.0
C C57 4 0.3136 0.5860 0.5320 1.0
C C58 4 0.3191 0.0549 0.0316 1.0
C C59 4 0.3546 0.5186 0.0941 1.0
C C60 4 0.3634 0.0533 0.5630 1.0
C C61 4 0.3702 0.5157 0.5549 1.0
C C62 4 0.3842 0.6910 0.9799 1.0
C C63 4 0.3932 0.5495 0.9230 1.0
C C64 4 0.4058 0.0259 0.3942 1.0
C C65 4 0.4663 0.1231 0.0957 1.0
C C66 4 0.4740 0.5572 0.1138 1.0
C C67 4 0.4754 0.5559 0.3794 1.0
C C68 4 0.4764 0.5129 0.6001 1.0
C C69 4 0.4842 0.1596 0.7277 1.0
C C70 4 0.4919 0.0883 0.5548 1.0
N N71 4 0.1654 0.1226 0.9608 1.0
N N72 4 0.1901 0.7435 0.2358 1.0
N N73 4 0.2088 0.0802 0.2507 1.0
N N74 4 0.2527 0.0920 0.5412 1.0
N N75 4 0.3434 0.1472 0.7156 1.0
N N76 4 0.3672 0.1243 0.0523 1.0
N N77 4 0.4970 0.1589 0.5266 1.0
Cl Cl78 4 0.0362 0.2311 0.0794 1.0
Cl Cl79 4 0.0914 0.1769 0.4154 1.0
Cl Cl80 4 0.4250 0.2214 0.9026 1.0
O O81 4 0.2364 0.5454 0.7324 1.0
O O82 4 0.3278 0.6430 0.2543 1.0
O O83 4 0.3370 0.2211 0.6255 1.0
]
|
[0.27,0.219,0.344,0.278,0.317,0.19,0.113,0.359,0.354,0.146,0.372,0.414,0.286,0.425,0.41,0.523,0.227,0.196,0.354,0.438,1.0,0.631,0.62,0.54,0.45,0.352,0.348,0.348,0.341,0.329,0.308,0.307,0.279,0.276,0.266,0.264,0.258,0.242,0.236,0.234]
|
COD
|
2015611
|
C7H10ClN3O2
|
data_[H40C28N12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1667]
_cell_length_b [6.9936]
_cell_length_c [12.7105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C7N3ClO2]
_chemical_formula_sum '[H40 C28 N12 Cl4 O8]'
_cell_volume [920.2225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0041 0.2017 0.1250 1.0
H H1 4 0.0165 0.7207 0.9785 1.0
H H2 4 0.0270 0.0785 0.3712 1.0
H H3 4 0.0313 0.7487 0.6799 1.0
H H4 4 0.1917 0.1667 0.9463 1.0
H H5 4 0.2148 0.6279 0.5350 1.0
H H6 4 0.2561 0.5021 0.6413 1.0
H H7 4 0.3630 0.7464 0.9529 1.0
H H8 4 0.4255 0.1526 0.5093 1.0
H H9 4 0.4799 0.0264 0.2545 1.0
C C10 4 0.2110 0.1989 0.3246 1.0
C C11 4 0.3447 0.2254 0.8528 1.0
C C12 4 0.3766 0.1112 0.7770 1.0
C C13 4 0.3990 0.6070 0.6004 1.0
C C14 4 0.4293 0.7172 0.5224 1.0
C C15 4 0.4445 0.2261 0.4546 1.0
C C16 4 0.4983 0.5517 0.7012 1.0
N N17 4 0.0293 0.1958 0.3833 1.0
N N18 4 0.1530 0.2400 0.8924 1.0
N N19 4 0.2726 0.5452 0.5760 1.0
Cl Cl20 4 0.2554 0.0347 0.6518 1.0
O O21 4 0.0503 0.7357 0.9277 1.0
O O22 4 0.1590 0.0869 0.2447 1.0
]
|
[0.331,0.417,0.463,0.331,0.275,0.33,0.343,0.221,0.941,0.444,0.263,0.298,0.665,0.697,0.685,0.554,0.493,0.493,0.548,0.766,1.0,0.8,0.707,0.528,0.516,0.494,0.468,0.454,0.403,0.378,0.339,0.336,0.32,0.282,0.279,0.271,0.246,0.232,0.226,0.226]
|
COD
|
2208773
|
C16H13NO2
|
data_[H104C128N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.6680]
_cell_length_b [28.3243]
_cell_length_c [11.4545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C16NO2]
_chemical_formula_sum '[H104 C128 N8 O16]'
_cell_volume [2487.8112]
_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 0.0180 0.0330 0.7659 1.0
H H1 8 0.0199 0.6488 0.6281 1.0
H H2 8 0.0300 0.1459 0.3762 1.0
H H3 8 0.0420 0.7236 0.2940 1.0
H H4 8 0.0570 0.1978 0.7113 1.0
H H5 8 0.0714 0.6493 0.9971 1.0
H H6 8 0.1351 0.5198 0.4216 1.0
H H7 8 0.1393 0.1007 0.6819 1.0
H H8 8 0.1680 0.1681 0.0961 1.0
H H9 8 0.1890 0.5932 0.5112 1.0
H H10 8 0.1907 0.6798 0.4677 1.0
H H11 8 0.2168 0.2401 0.9764 1.0
H H12 8 0.2343 0.6617 0.2222 1.0
C C13 8 0.0161 0.7103 0.7224 1.0
C C14 8 0.0571 0.5615 0.1764 1.0
C C15 8 0.0597 0.6818 0.6283 1.0
C C16 8 0.0709 0.7431 0.2252 1.0
C C17 8 0.0825 0.6417 0.0834 1.0
C C18 8 0.0875 0.0295 0.6967 1.0
C C19 8 0.1188 0.5135 0.1449 1.0
C C20 8 0.1583 0.7007 0.5380 1.0
C C21 8 0.1621 0.0693 0.6453 1.0
C C22 8 0.1693 0.7239 0.1351 1.0
C C23 8 0.2072 0.5219 0.4924 1.0
C C24 8 0.2124 0.7473 0.5409 1.0
C C25 8 0.2201 0.5174 0.0446 1.0
C C26 8 0.2219 0.6727 0.1388 1.0
C C27 8 0.2249 0.5677 0.0098 1.0
C C28 8 0.2376 0.5654 0.5451 1.0
N N29 8 0.1218 0.5916 0.0905 1.0
O O30 8 0.0324 0.0739 0.2418 1.0
O O31 8 0.2007 0.0863 0.9284 1.0
]
|
[0.185,0.175,0.146,0.539,0.218,0.169,0.851,0.562,0.653,0.201,0.643,0.298,0.375,0.292,0.069,0.396,0.55,0.918,0.594,0.732,1.0,0.765,0.286,0.231,0.195,0.156,0.132,0.109,0.085,0.083,0.079,0.077,0.075,0.073,0.072,0.064,0.062,0.061,0.06,0.057]
|
COD
|
2241301
|
C62H71Cl4N3O2
|
data_[H142C124N6Cl8O4]
loop_
_atom_type_symbol
_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 [14.5995]
_cell_length_b [14.8094]
_cell_length_c [15.7705]
_cell_angle_alpha [68.3730]
_cell_angle_beta [66.8370]
_cell_angle_gamma [67.5580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H71C62N3(Cl2O)2]
_chemical_formula_sum '[H142 C124 N6 Cl8 O4]'
_cell_volume [2800.1269]
_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 0.0111 0.8957 0.8954 1.0
H H1 2 0.0443 0.9479 0.6955 1.0
H H2 2 0.0454 0.6169 0.0877 0.497
H H3 2 0.0559 0.0279 0.5385 1.0
H H4 2 0.0565 0.6669 0.7049 1.0
H H5 2 0.0679 0.2113 0.1111 1.0
H H6 2 0.0697 0.6707 0.9655 0.503
H H7 2 0.0744 0.4091 0.6244 1.0
H H8 2 0.0829 0.4280 0.9461 0.567
H H9 2 0.0864 0.6999 0.0933 0.497
H H10 2 0.0902 0.9549 0.0596 1.0
H H11 2 0.0939 0.4681 0.9567 0.433
H H12 2 0.0968 0.9098 0.5440 1.0
H H13 2 0.0974 0.7998 0.1989 1.0
H H14 2 0.1023 0.5094 0.3417 1.0
H H15 2 0.1050 0.4706 0.8001 0.433
H H16 2 0.1068 0.7106 0.5373 1.0
H H17 2 0.1109 0.4276 0.7872 0.567
H H18 2 0.1155 0.5859 0.1560 0.497
H H19 2 0.1216 0.7515 0.9592 0.503
H H20 2 0.1225 0.7541 0.3494 1.0
H H21 2 0.1241 0.9224 0.3847 1.0
H H22 2 0.1347 0.3568 0.9413 0.433
H H23 2 0.1358 0.0798 0.3810 1.0
H H24 2 0.1401 0.5115 0.8711 0.567
H H25 2 0.1430 0.9905 0.6561 1.0
H H26 2 0.1537 0.5865 0.0821 0.503
H H27 2 0.1588 0.8735 0.6697 1.0
H H28 2 0.1697 0.3207 0.8437 0.567
H H29 2 0.1723 0.5357 0.7977 0.433
H H30 2 0.1726 0.9829 0.2783 1.0
H H31 2 0.1744 0.6855 0.8828 0.503
H H32 2 0.1838 0.6331 0.9510 0.497
H H33 2 0.1882 0.3206 0.7453 0.433
H H34 2 0.2049 0.4065 0.9245 0.567
H H35 2 0.2117 0.5533 0.7184 0.567
H H36 2 0.2130 0.1657 0.6754 1.0
H H37 2 0.2140 0.4878 0.6393 0.433
H H38 2 0.2148 0.4095 0.9362 0.433
H H39 2 0.2187 0.5121 0.6348 0.567
H H40 2 0.2244 0.5278 0.0203 0.497
H H41 2 0.2245 0.2752 0.8397 0.433
H H42 2 0.2285 0.5381 0.9952 0.503
H H43 2 0.2400 0.2884 0.2853 1.0
H H44 2 0.2413 0.5162 0.1768 0.497
H H45 2 0.2440 0.3305 0.6681 0.567
H H46 2 0.2465 0.8903 0.3347 1.0
H H47 2 0.2474 0.1680 0.0724 1.0
H H48 2 0.2486 0.7602 0.0220 1.0
H H49 2 0.2522 0.5363 0.4235 1.0
H H50 2 0.2525 0.6088 0.1635 0.503
H H51 2 0.2526 0.0881 0.4805 1.0
H H52 2 0.2584 0.0438 0.3357 1.0
H H53 2 0.2623 0.4449 0.1704 0.503
H H54 2 0.2628 0.6063 0.6597 0.433
H H55 2 0.2721 0.9581 0.8303 1.0
H H56 2 0.2760 0.7949 0.2144 1.0
H H57 2 0.2797 0.6047 0.1752 0.497
H H58 2 0.2804 0.8329 0.4777 1.0
H H59 2 0.2897 0.2000 0.7991 0.567
H H60 2 0.3021 0.8660 0.5523 1.0
H H61 2 0.3239 0.7093 0.8557 0.497
H H62 2 0.3293 0.6252 0.8342 0.503
H H63 2 0.3303 0.4165 0.6170 0.433
H H64 2 0.3333 0.1696 0.7440 0.433
H H65 2 0.3370 0.5563 0.8372 0.497
H H66 2 0.3442 0.5992 0.5822 0.567
H H67 2 0.3452 0.4389 0.2165 0.503
H H68 2 0.3469 0.5764 0.5651 0.433
H H69 2 0.3481 0.7209 0.8423 0.503
H H70 2 0.3490 0.4899 0.1971 0.497
H H71 2 0.3528 0.2618 0.6521 0.433
H H72 2 0.3576 0.3457 0.6281 0.567
H H73 2 0.3662 0.1738 0.7005 0.567
H H74 2 0.3739 0.5899 0.1112 0.503
H H75 2 0.3748 0.5307 0.6638 0.433
H H76 2 0.3766 0.4863 0.0403 0.497
H H77 2 0.3818 0.3026 0.9820 1.0
H H78 2 0.3824 0.4256 0.1108 0.503
H H79 2 0.3835 0.2226 0.1661 1.0
H H80 2 0.3941 0.5225 0.6653 0.567
H H81 2 0.3950 0.9742 0.1580 1.0
H H82 2 0.3980 0.9125 0.3512 1.0
H H83 2 0.4001 0.4832 0.5808 0.567
H H84 2 0.4019 0.2365 0.7356 0.433
H H85 2 0.4027 0.5183 0.9544 0.503
H H86 2 0.4035 0.2150 0.7585 0.567
H H87 2 0.4095 0.1915 0.4539 1.0
H H88 2 0.4144 0.9566 0.4212 1.0
H H89 2 0.4175 0.3500 0.8149 1.0
H H90 2 0.4220 0.1398 0.3120 1.0
H H91 2 0.4230 0.5678 0.0408 0.497
H H92 2 0.4257 0.6609 0.8898 0.497
H H93 2 0.4284 0.0514 0.8751 1.0
H H94 2 0.4308 0.4996 0.8831 0.497
H H95 2 0.4319 0.4738 0.3918 1.0
H H96 2 0.4431 0.6045 0.9545 0.503
H H97 2 0.4446 0.6349 0.8004 0.503
H H98 2 0.4468 0.5800 0.7812 0.497
H H99 2 0.4549 0.8376 0.4300 1.0
H H100 2 0.4899 0.6995 0.5902 1.0
C C101 2 0.0071 0.6845 0.6722 1.0
C C102 2 0.0297 0.2335 0.5747 1.0
C C103 2 0.0370 0.7109 0.5730 1.0
C C104 2 0.0374 0.2622 0.4730 1.0
C C105 2 0.0401 0.7978 0.2551 1.0
C C106 2 0.0445 0.4458 0.5736 1.0
C C107 2 0.0551 0.7702 0.3442 1.0
C C108 2 0.0599 0.1775 0.7507 1.0
C C109 2 0.0610 0.5052 0.4062 1.0
C C110 2 0.0623 0.0869 0.0891 1.0
C C111 2 0.0944 0.3160 0.2767 1.0
C C112 2 0.1033 0.6287 0.0949 0.497
C C113 2 0.1070 0.4499 0.4794 1.0
C C114 2 0.1089 0.1502 0.0929 1.0
C C115 2 0.1127 0.9658 0.5504 1.0
C C116 2 0.1149 0.9424 0.6519 1.0
C C117 2 0.1229 0.9978 0.0626 1.0
C C118 2 0.1289 0.2113 0.5826 1.0
C C119 2 0.1355 0.6852 0.9496 0.503
C C120 2 0.1401 0.2607 0.4196 1.0
C C121 2 0.1455 0.1821 0.6702 1.0
C C122 2 0.1472 0.4388 0.8967 0.567
C C123 2 0.1511 0.4211 0.9218 0.433
C C124 2 0.1666 0.4662 0.8152 0.433
C C125 2 0.1682 0.3930 0.8167 0.567
C C126 2 0.1704 0.2883 0.3213 1.0
C C127 2 0.1839 0.9474 0.3410 1.0
C C128 2 0.1972 0.0201 0.3805 1.0
C C129 2 0.2017 0.6007 0.0169 0.503
C C130 2 0.2041 0.6019 0.0107 0.497
C C131 2 0.2092 0.2237 0.4846 1.0
C C132 2 0.2158 0.1240 0.0698 1.0
C C133 2 0.2217 0.4020 0.4574 1.0
C C134 2 0.2307 0.9696 0.0402 1.0
C C135 2 0.2453 0.3085 0.7706 0.433
C C136 2 0.2554 0.5042 0.6794 0.567
C C137 2 0.2696 0.2980 0.4639 1.0
C C138 2 0.2787 0.0348 0.0426 1.0
C C139 2 0.2792 0.4629 0.6567 0.433
C C140 2 0.2838 0.4659 0.4298 1.0
C C141 2 0.2917 0.8666 0.0175 1.0
C C142 2 0.2965 0.8873 0.4867 1.0
C C143 2 0.3021 0.5395 0.1603 0.497
C C144 2 0.3025 0.3272 0.6871 0.567
C C145 2 0.3111 0.5748 0.1166 0.503
C C146 2 0.3195 0.5519 0.6344 0.433
C C147 2 0.3267 0.4608 0.1572 0.503
C C148 2 0.3413 0.9214 0.8313 1.0
C C149 2 0.3419 0.2379 0.7212 0.433
C C150 2 0.3442 0.2194 0.7411 0.567
C C151 2 0.3449 0.7760 0.1745 1.0
C C152 2 0.3575 0.5295 0.6218 0.567
C C153 2 0.3578 0.5516 0.0552 0.497
C C154 2 0.3629 0.6473 0.8930 0.497
C C155 2 0.3656 0.8728 0.9162 1.0
C C156 2 0.3673 0.8038 0.0766 1.0
C C157 2 0.3760 0.6482 0.8471 0.503
C C158 2 0.3770 0.2618 0.4472 1.0
C C159 2 0.3852 0.5918 0.9471 0.503
C C160 2 0.3910 0.4289 0.4111 1.0
C C161 2 0.3930 0.0143 0.0202 1.0
C C162 2 0.3974 0.5634 0.8443 0.497
C C163 2 0.4001 0.8996 0.4160 1.0
C C164 2 0.4220 0.9145 0.7468 1.0
C C165 2 0.4271 0.7190 0.2128 1.0
C C166 2 0.4372 0.3266 0.4210 1.0
C C167 2 0.4375 0.9845 0.0936 1.0
C C168 2 0.4506 0.2827 0.9424 1.0
C C169 2 0.4528 0.1866 0.1671 1.0
C C170 2 0.4572 0.0302 0.9262 1.0
C C171 2 0.4674 0.8179 0.9177 1.0
C C172 2 0.4687 0.7750 0.0177 1.0
C C173 2 0.4717 0.3109 0.8434 1.0
C C174 2 0.4757 0.1377 0.2534 1.0
N N175 2 0.2103 0.9803 0.4773 1.0
N N176 2 0.2595 0.4064 0.7578 0.433
N N177 2 0.2668 0.4016 0.7426 0.567
N N178 2 0.2906 0.6205 0.0236 0.503
N N179 2 0.2984 0.6294 0.9932 0.497
Cl Cl180 2 0.0789 0.1395 0.8622 1.0
Cl Cl181 2 0.1279 0.3552 0.1527 1.0
Cl Cl182 2 0.3936 0.9736 0.6384 1.0
Cl Cl183 2 0.4019 0.6869 0.3367 1.0
O O184 2 0.2177 0.8162 0.0354 1.0
O O185 2 0.2833 0.1296 0.4727 1.0
]
|
[0.27,0.271,0.346,0.342,0.289,0.187,0.212,0.202,0.289,0.279,0.201,0.187,0.482,0.387,0.253,0.257,0.595,0.625,0.283,0.192,1.0,0.892,0.461,0.386,0.324,0.26,0.25,0.239,0.237,0.216,0.181,0.177,0.163,0.156,0.155,0.154,0.153,0.152,0.149,0.143]
|
COD
|
2015501
|
C25H30ClNO
|
data_[H120C100N4Cl4O4]
loop_
_atom_type_symbol
_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 [9.9640]
_cell_length_b [11.5650]
_cell_length_c [19.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H30C25NClO]
_chemical_formula_sum '[H120 C100 N4 Cl4 O4]'
_cell_volume [2291.0756]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0019 0.0522 0.6627 1.0
H H1 4 0.0198 0.9798 0.9666 1.0
H H2 4 0.0451 0.3605 0.5521 1.0
H H3 4 0.0479 0.8707 0.0112 1.0
H H4 4 0.0541 0.9821 0.2068 1.0
H H5 4 0.0550 0.4478 0.1296 1.0
H H6 4 0.0613 0.5784 0.4267 1.0
H H7 4 0.0630 0.4935 0.6883 1.0
H H8 4 0.0649 0.6549 0.9339 1.0
H H9 4 0.0755 0.2778 0.8678 1.0
H H10 4 0.0833 0.7191 0.1654 1.0
H H11 4 0.0984 0.5858 0.6333 1.0
H H12 4 0.1224 0.0509 0.4610 1.0
H H13 4 0.1273 0.2793 0.9906 1.0
H H14 4 0.1274 0.6117 0.7094 1.0
H H15 4 0.1306 0.2897 0.3480 1.0
H H16 4 0.1341 0.3462 0.1635 1.0
H H17 4 0.1459 0.4115 0.7688 1.0
H H18 4 0.1477 0.6904 0.3398 1.0
H H19 4 0.1533 0.1917 0.8209 1.0
H H20 4 0.1695 0.9858 0.5673 1.0
H H21 4 0.1696 0.4702 0.2646 1.0
H H22 4 0.1772 0.3913 0.0924 1.0
H H23 4 0.1941 0.7926 0.7910 1.0
H H24 4 0.1949 0.9465 0.3690 1.0
H H25 4 0.2037 0.1758 0.0823 1.0
H H26 4 0.2226 0.3149 0.7426 1.0
H H27 4 0.2307 0.9485 0.7205 1.0
H H28 4 0.2422 0.5675 0.1388 1.0
H H29 4 0.2435 0.6914 0.0034 1.0
C C30 4 0.0126 0.6846 0.1884 1.0
C C31 4 0.0180 0.4098 0.5157 1.0
C C32 4 0.0378 0.5908 0.2301 1.0
C C33 4 0.0691 0.0438 0.2359 1.0
C C34 4 0.1153 0.2272 0.3195 1.0
C C35 4 0.1256 0.5526 0.6755 1.0
C C36 4 0.1366 0.5310 0.4281 1.0
C C37 4 0.1386 0.4386 0.4728 1.0
C C38 4 0.1408 0.6082 0.9319 1.0
C C39 4 0.1419 0.4134 0.1354 1.0
C C40 4 0.1463 0.5176 0.8872 1.0
C C41 4 0.1629 0.2444 0.8586 1.0
C C42 4 0.1717 0.9834 0.4670 1.0
C C43 4 0.1763 0.5385 0.2356 1.0
C C44 4 0.1790 0.2133 0.9840 1.0
C C45 4 0.1982 0.0855 0.2435 1.0
C C46 4 0.2010 0.9453 0.5301 1.0
C C47 4 0.2099 0.1779 0.9195 1.0
C C48 4 0.2160 0.9209 0.4120 1.0
C C49 4 0.2197 0.1781 0.2856 1.0
C C50 4 0.2245 0.1511 0.0390 1.0
C C51 4 0.2354 0.4997 0.1682 1.0
C C52 4 0.2389 0.6588 0.3394 1.0
C C53 4 0.2433 0.5549 0.3857 1.0
C C54 4 0.2478 0.6295 0.9737 1.0
N N55 4 0.2278 0.3786 0.7684 1.0
Cl Cl56 4 0.1521 0.1879 0.6669 1.0
O O57 4 0.0433 0.4939 0.8430 1.0
]
|
[0.198,0.247,0.247,0.226,0.17,0.215,0.302,0.297,0.302,0.222,0.275,0.263,0.44,0.44,0.13,0.268,0.325,0.302,0.345,0.198,1.0,0.579,0.574,0.438,0.337,0.335,0.33,0.323,0.323,0.298,0.232,0.21,0.202,0.199,0.186,0.18,0.172,0.171,0.167,0.165]
|
COD
|
2217032
|
Cl4Cs2O2Pu
|
data_[Cs4Pu2Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9489]
_cell_length_b [7.7286]
_cell_length_c [5.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pu(Cl2O)2]
_chemical_formula_sum '[Cs4 Pu2 Cl8 O4]'
_cell_volume [530.9106]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1585 0.5000 0.3040 1.0
Pu Pu1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 8 0.1035 0.2489 0.7863 1.0
O O3 4 0.1124 0.0000 0.2222 1.0
]
|
[0.472,0.631,0.225,0.819,0.541,0.729,0.345,0.388,0.452,0.445,0.981,0.698,0.306,0.441,0.494,0.853,0.457,0.754,0.727,0.757,1.0,0.638,0.629,0.615,0.567,0.479,0.459,0.425,0.419,0.393,0.386,0.386,0.365,0.324,0.322,0.29,0.282,0.276,0.273,0.253]
|
COD
|
2204651
|
C15H12O3
|
data_[H96C120O24]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.8652]
_cell_length_b [27.9990]
_cell_length_c [11.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H96 C120 O24]'
_cell_volume [2424.7734]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0116 0.1306 0.0045 1.0
H H1 8 0.0121 0.7315 0.7334 1.0
H H2 8 0.0632 0.0992 0.6418 1.0
H H3 8 0.0691 0.6749 0.1627 1.0
H H4 8 0.0839 0.5270 0.8260 1.0
H H5 8 0.1100 0.6805 0.9206 1.0
H H6 8 0.1105 0.1500 0.8097 1.0
H H7 8 0.1278 0.5633 0.0428 1.0
H H8 8 0.1362 0.5580 0.4608 1.0
H H9 8 0.1378 0.0458 0.2733 1.0
H H10 8 0.1995 0.2390 0.0420 1.0
H H11 8 0.2093 0.1262 0.3332 1.0
C C12 8 0.0063 0.6095 0.5636 1.0
C C13 8 0.0240 0.0909 0.7250 1.0
C C14 8 0.0509 0.1216 0.8216 1.0
C C15 8 0.0589 0.5480 0.7563 1.0
C C16 8 0.0810 0.7412 0.8011 1.0
C C17 8 0.0912 0.5671 0.5447 1.0
C C18 8 0.1180 0.5356 0.6411 1.0
C C19 8 0.1366 0.7139 0.9018 1.0
C C20 8 0.1420 0.6726 0.2379 1.0
C C21 8 0.1510 0.7145 0.3118 1.0
C C22 8 0.2067 0.0481 0.2026 1.0
C C23 8 0.2080 0.5899 0.1802 1.0
C C24 8 0.2135 0.0089 0.1195 1.0
C C25 8 0.2197 0.6310 0.2601 1.0
C C26 8 0.2361 0.7425 0.9677 1.0
O O27 8 0.1104 0.5952 0.0816 1.0
O O28 8 0.1964 0.5123 0.0240 1.0
O O29 8 0.2492 0.7131 0.4156 1.0
]
|
[0.276,0.182,0.23,0.211,0.228,0.287,0.243,0.341,0.251,0.586,0.179,0.289,0.251,0.629,0.328,0.439,0.188,0.51,0.577,0.278,1.0,0.722,0.704,0.527,0.483,0.419,0.339,0.323,0.282,0.247,0.184,0.18,0.161,0.157,0.151,0.148,0.146,0.14,0.138,0.137]
|
COD
|
2223201
|
C8H12N4S6Sn
|
data_[Sn8H96C64S48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.7210]
_cell_length_b [16.3830]
_cell_length_c [16.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnH12C8(S3N2)2]
_chemical_formula_sum '[Sn8 H96 C64 S48 N32]'
_cell_volume [3660.0494]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0681 0.2500 0.5978 1.0
Sn Sn1 4 0.1772 0.7500 0.8040 1.0
H H2 8 0.0083 0.1279 0.9225 1.0
H H3 8 0.0163 0.7022 0.7368 1.0
H H4 8 0.0398 0.6316 0.1647 1.0
H H5 8 0.0922 0.2022 0.4470 1.0
H H6 8 0.1042 0.6144 0.0871 1.0
H H7 8 0.1334 0.7022 0.9533 1.0
H H8 8 0.1711 0.1300 0.9802 1.0
H H9 8 0.2159 0.6441 0.4804 1.0
H H10 8 0.2272 0.1377 0.0637 1.0
H H11 8 0.2333 0.2022 0.6586 1.0
H H12 4 0.0066 0.7500 0.5488 1.0
H H13 4 0.0758 0.7500 0.6701 1.0
H H14 4 0.1778 0.2500 0.7276 1.0
H H15 4 0.2322 0.7500 0.9584 1.0
C C16 8 0.0210 0.0664 0.6173 1.0
C C17 8 0.0417 0.6055 0.1120 1.0
C C18 8 0.0935 0.5017 0.8306 1.0
C C19 8 0.1397 0.5047 0.5620 1.0
C C20 8 0.2203 0.5679 0.7828 1.0
C C21 8 0.2309 0.1180 0.0082 1.0
C C22 4 0.0548 0.7500 0.7264 1.0
C C23 4 0.0604 0.2500 0.4680 1.0
C C24 4 0.1677 0.7500 0.9354 1.0
C C25 4 0.1955 0.2500 0.6705 1.0
S S26 8 0.0110 0.0342 0.3689 1.0
S S27 8 0.0218 0.0021 0.1243 1.0
S S28 8 0.0486 0.6476 0.3502 1.0
S S29 8 0.2031 0.1472 0.2567 1.0
S S30 8 0.2470 0.0336 0.7675 1.0
S S31 8 0.2498 0.5099 0.5092 1.0
N N32 8 0.0886 0.5679 0.5854 1.0
N N33 8 0.1055 0.0731 0.5784 1.0
N N34 8 0.1349 0.5774 0.8172 1.0
N N35 8 0.1412 0.0637 0.8095 1.0
]
|
[0.281,0.242,0.252,0.423,0.607,0.19,0.494,0.342,0.4,0.541,0.155,0.289,0.577,0.469,0.311,0.288,0.577,0.627,0.282,0.508,1.0,0.505,0.389,0.362,0.336,0.288,0.268,0.256,0.208,0.207,0.202,0.2,0.187,0.186,0.182,0.178,0.176,0.174,0.169,0.164]
|
COD
|
2231156
|
C25H23CoN4O5
|
data_[Co4H92C100N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8290]
_cell_length_b [13.2090]
_cell_length_c [18.9060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH23C25N4O5]
_chemical_formula_sum '[Co4 H92 C100 N16 O20]'
_cell_volume [2381.0918]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0059 0.5188 0.3757 1.0
H H1 4 0.0159 0.2154 0.6885 1.0
H H2 4 0.0615 0.0708 0.4674 1.0
H H3 4 0.0989 0.5392 0.1666 1.0
H H4 4 0.1136 0.0809 0.0527 1.0
H H5 4 0.1329 0.5988 0.9066 1.0
H H6 4 0.1463 0.1269 0.5932 1.0
H H7 4 0.1825 0.2231 0.8018 1.0
H H8 4 0.1953 0.6704 0.2544 1.0
H H9 4 0.1992 0.0032 0.0901 1.0
H H10 4 0.2264 0.6561 0.7841 1.0
H H11 4 0.2712 0.1993 0.6458 1.0
H H12 4 0.2782 0.1316 0.5797 1.0
H H13 4 0.3003 0.5575 0.0334 1.0
H H14 4 0.3441 0.0942 0.0241 1.0
H H15 4 0.3456 0.5521 0.8743 1.0
H H16 4 0.3610 0.2422 0.4286 1.0
H H17 4 0.3971 0.6816 0.1317 1.0
H H18 4 0.4192 0.6932 0.7219 1.0
H H19 4 0.4418 0.0790 0.4647 1.0
H H20 4 0.4526 0.0476 0.1067 1.0
H H21 4 0.4699 0.5812 0.7259 1.0
H H22 4 0.4757 0.1661 0.8104 1.0
H H23 4 0.4887 0.0539 0.0357 1.0
C C24 4 0.0052 0.1941 0.9056 1.0
C C25 4 0.0158 0.7298 0.3466 1.0
C C26 4 0.0231 0.1246 0.4318 1.0
C C27 4 0.0614 0.2218 0.4586 1.0
C C28 4 0.0737 0.6055 0.1490 1.0
C C29 4 0.0922 0.7145 0.6756 1.0
C C30 4 0.1227 0.7494 0.4261 1.0
C C31 4 0.1305 0.6836 0.2012 1.0
C C32 4 0.1449 0.0090 0.8465 1.0
C C33 4 0.1540 0.1320 0.2612 1.0
C C34 4 0.1581 0.6364 0.7332 1.0
C C35 4 0.1704 0.6489 0.9457 1.0
C C36 4 0.1782 0.6732 0.4851 1.0
C C37 4 0.2030 0.0332 0.2825 1.0
C C38 4 0.2143 0.2108 0.3162 1.0
C C39 4 0.2175 0.1703 0.5934 1.0
C C40 4 0.2703 0.6242 0.0212 1.0
C C41 4 0.2835 0.7022 0.5637 1.0
C C42 4 0.3121 0.0135 0.3595 1.0
C C43 4 0.3210 0.1899 0.3916 1.0
C C44 4 0.3279 0.6990 0.0804 1.0
C C45 4 0.3696 0.0920 0.4133 1.0
C C46 4 0.4420 0.0871 0.0616 1.0
C C47 4 0.4453 0.6426 0.6950 1.0
C C48 4 0.4969 0.6862 0.4111 1.0
N N49 4 0.0421 0.1426 0.1818 1.0
N N50 4 0.1317 0.5400 0.7214 1.0
N N51 4 0.2289 0.0299 0.8289 1.0
N N52 4 0.4525 0.7365 0.8917 1.0
O O53 4 0.0465 0.1031 0.9354 1.0
O O54 4 0.1389 0.5782 0.4741 1.0
O O55 4 0.1491 0.0480 0.0966 1.0
O O56 4 0.1533 0.2492 0.5360 1.0
O O57 4 0.3303 0.6238 0.6174 1.0
]
|
[0.345,0.353,0.284,0.419,0.298,0.237,0.252,0.607,0.458,0.591,0.284,0.565,0.403,0.304,0.468,0.723,0.719,0.527,0.394,0.252,1.0,0.48,0.316,0.211,0.205,0.159,0.152,0.134,0.093,0.092,0.092,0.091,0.088,0.088,0.087,0.087,0.082,0.082,0.082,0.078]
|
COD
|
1550880
|
C21H25ClN2O4
|
data_[H100C84N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.4771]
_cell_length_b [16.0726]
_cell_length_c [15.7922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H25C21N2ClO4]
_chemical_formula_sum '[H100 C84 N8 Cl4 O16]'
_cell_volume [2088.1392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0025 0.3181 0.3419 1.0
H H1 2 0.0600 0.0404 0.9270 1.0
H H2 2 0.0667 0.4668 0.0629 1.0
H H3 2 0.1003 0.4548 0.9120 1.0
H H4 2 0.1319 0.3056 0.9298 1.0
H H5 2 0.1607 0.3322 0.1655 1.0
H H6 2 0.1751 0.2183 0.8922 1.0
H H7 2 0.2147 0.1615 0.1333 1.0
H H8 2 0.2507 0.0657 0.1180 1.0
H H9 2 0.2994 0.1357 0.0569 1.0
H H10 2 0.3052 0.3314 0.5123 1.0
H H11 2 0.3163 0.1407 0.7303 1.0
H H12 2 0.3177 0.2801 0.9388 1.0
H H13 2 0.3338 0.0509 0.7754 1.0
H H14 2 0.3554 0.1330 0.8344 1.0
H H15 2 0.3768 0.1809 0.2790 1.0
H H16 2 0.3796 0.3145 0.0972 1.0
H H17 2 0.4450 0.3226 0.8294 1.0
H H18 2 0.4492 0.4070 0.0970 1.0
H H19 2 0.4581 0.0372 0.5629 1.0
H H20 2 0.4924 0.0488 0.4132 1.0
H H21 2 0.4973 0.4685 0.9459 1.0
H H22 2 0.5003 0.4381 0.6558 1.0
H H23 2 0.5240 0.3399 0.6473 1.0
H H24 2 0.5332 0.1531 0.6622 1.0
H H25 2 0.5522 0.2038 0.4312 1.0
H H26 2 0.5605 0.3354 0.1513 1.0
H H27 2 0.5637 0.4428 0.4849 1.0
H H28 2 0.5923 0.3853 0.7390 1.0
H H29 2 0.5961 0.4307 0.2799 1.0
H H30 2 0.6286 0.2827 0.3937 1.0
H H31 2 0.6510 0.4905 0.4198 1.0
H H32 2 0.7059 0.1619 0.0160 1.0
H H33 2 0.7446 0.2101 0.4427 1.0
H H34 2 0.7614 0.2021 0.6041 1.0
H H35 2 0.8011 0.3552 0.6303 1.0
H H36 2 0.8169 0.1083 0.5934 1.0
H H37 2 0.8628 0.4453 0.6097 1.0
H H38 2 0.8653 0.1588 0.3325 1.0
H H39 2 0.8895 0.0385 0.1552 1.0
H H40 2 0.8917 0.3667 0.5531 1.0
H H41 2 0.9184 0.0049 0.9679 1.0
H H42 2 0.9354 0.1346 0.1493 1.0
H H43 2 0.9386 0.4046 0.2960 1.0
H H44 2 0.9418 0.1729 0.6510 1.0
H H45 2 0.9462 0.3239 0.2378 1.0
H H46 2 0.9570 0.3241 0.7736 1.0
H H47 2 0.9774 0.0992 0.9859 1.0
H H48 2 0.9941 0.1029 0.7884 1.0
H H49 2 0.9951 0.0853 0.2394 1.0
C C50 2 0.0480 0.3697 0.6747 1.0
C C51 2 0.0552 0.3354 0.7568 1.0
C C52 2 0.1191 0.4942 0.5337 1.0
C C53 2 0.1378 0.4991 0.9516 1.0
C C54 2 0.1696 0.3760 0.2877 1.0
C C55 2 0.1951 0.3859 0.6526 1.0
C C56 2 0.2030 0.3175 0.8145 1.0
C C57 2 0.2073 0.2768 0.9015 1.0
C C58 2 0.2302 0.3584 0.2144 1.0
C C59 2 0.2506 0.3835 0.5063 1.0
C C60 2 0.2781 0.4141 0.3578 1.0
C C61 2 0.2906 0.1227 0.1162 1.0
C C62 2 0.3442 0.3348 0.7898 1.0
C C63 2 0.3458 0.3695 0.7093 1.0
C C64 2 0.3741 0.1083 0.7809 1.0
C C65 2 0.3861 0.3777 0.2108 1.0
C C66 2 0.4347 0.4366 0.3570 1.0
C C67 2 0.4493 0.3568 0.1322 1.0
C C68 2 0.4567 0.1307 0.1789 1.0
C C69 2 0.4722 0.1654 0.2613 1.0
C C70 2 0.4882 0.4170 0.2821 1.0
C C71 2 0.5043 0.3845 0.6858 1.0
C C72 2 0.5125 0.0015 0.0343 1.0
C C73 2 0.5310 0.0048 0.4530 1.0
C C74 2 0.5465 0.4791 0.4336 1.0
C C75 2 0.5517 0.1085 0.7848 1.0
C C76 2 0.5987 0.1071 0.1559 1.0
C C77 2 0.6090 0.1336 0.7128 1.0
C C78 2 0.6224 0.1781 0.3183 1.0
C C79 2 0.6383 0.2226 0.4039 1.0
C C80 2 0.6483 0.1107 0.0089 1.0
C C81 2 0.6691 0.0848 0.8590 1.0
C C82 2 0.7530 0.1161 0.2124 1.0
C C83 2 0.7620 0.1519 0.2932 1.0
C C84 2 0.7706 0.1309 0.7127 1.0
C C85 2 0.8276 0.1557 0.6335 1.0
C C86 2 0.8325 0.0815 0.8621 1.0
C C87 2 0.8819 0.1048 0.7878 1.0
C C88 2 0.8868 0.3856 0.6114 1.0
C C89 2 0.9067 0.0915 0.1869 1.0
C C90 2 0.9582 0.0541 0.9429 1.0
C C91 2 0.9995 0.3537 0.2911 1.0
N N92 2 0.1903 0.4204 0.5673 1.0
N N93 2 0.2216 0.4315 0.4359 1.0
N N94 2 0.5868 0.0743 0.0693 1.0
N N95 2 0.6168 0.0646 0.9371 1.0
Cl Cl96 2 0.1960 0.1588 0.4942 1.0
Cl Cl97 2 0.8068 0.3314 0.0019 1.0
O O98 2 0.0698 0.2195 0.4862 1.0
O O99 2 0.1824 0.0959 0.5559 1.0
O O100 2 0.1895 0.1213 0.4111 1.0
O O101 2 0.3521 0.1992 0.5243 1.0
O O102 2 0.6417 0.3027 0.9789 1.0
O O103 2 0.8257 0.3938 0.0687 1.0
O O104 2 0.8495 0.3669 0.9267 1.0
O O105 2 0.9118 0.2618 0.0339 1.0
]
|
[0.258,0.265,0.265,0.236,0.28,0.286,0.286,0.28,0.236,0.221,0.161,0.237,0.136,0.27,0.21,0.258,0.363,0.225,0.225,0.149,1.0,0.771,0.747,0.558,0.558,0.433,0.418,0.341,0.336,0.332,0.329,0.326,0.316,0.304,0.273,0.264,0.263,0.254,0.251,0.212]
|
COD
|
2215514
|
C27H35CoN5O12
|
data_[Co4H140C108N20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [18.1827]
_cell_length_b [6.8537]
_cell_length_c [25.1485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CoH35C27N5O12]
_chemical_formula_sum '[Co4 H140 C108 N20 O48]'
_cell_volume [3091.9105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1778 0.2627 0.8772 1.0
H H1 4 0.0260 0.2150 0.8530 1.0
H H2 4 0.0556 0.3749 0.0499 1.0
H H3 4 0.0557 0.3446 0.1335 1.0
H H4 4 0.0590 0.0395 0.8700 1.0
H H5 4 0.0597 0.3604 0.9591 1.0
H H6 4 0.0605 0.3351 0.2245 1.0
H H7 4 0.0770 0.1870 0.7658 1.0
H H8 4 0.0777 0.1599 0.6757 1.0
H H9 4 0.0804 0.1339 0.5937 1.0
H H10 4 0.0889 0.1318 0.5029 1.0
H H11 4 0.1070 0.3830 0.3540 1.0
H H12 4 0.1450 0.4740 0.3169 1.0
H H13 4 0.2020 0.0810 0.4320 1.0
H H14 4 0.2450 0.0840 0.3930 1.0
H H15 4 0.2757 0.3458 0.9864 1.0
H H16 4 0.2763 0.3682 0.2498 1.0
H H17 4 0.2782 0.3620 0.0773 1.0
H H18 4 0.2790 0.3794 0.1594 1.0
H H19 4 0.2920 0.1429 0.7974 1.0
H H20 4 0.2994 0.1063 0.7083 1.0
H H21 4 0.3031 0.1383 0.5337 1.0
H H22 4 0.3040 0.4860 0.8920 1.0
H H23 4 0.3043 0.1375 0.6249 1.0
H H24 4 0.3250 0.2930 0.9010 1.0
H H25 4 0.3590 0.2200 0.4234 1.0
H H26 4 0.3670 0.2220 0.3700 1.0
H H27 4 0.4150 0.2620 0.7327 1.0
H H28 4 0.4250 0.4220 0.7670 1.0
H H29 4 0.4301 0.4875 0.9911 1.0
H H30 4 0.4310 0.1870 0.2873 1.0
H H31 4 0.4319 0.4520 0.6500 1.0
H H32 4 0.4338 0.3163 0.5658 1.0
H H33 4 0.4580 0.0440 0.3230 1.0
H H34 4 0.4870 0.2760 0.8347 1.0
H H35 4 0.4920 0.2610 0.8897 1.0
C C36 4 0.1013 0.3673 0.0380 1.0
C C37 4 0.1017 0.3496 0.1560 1.0
C C38 4 0.1043 0.3586 0.9833 1.0
C C39 4 0.1052 0.3443 0.2112 1.0
C C40 4 0.1226 0.1744 0.7540 1.0
C C41 4 0.1228 0.1587 0.6993 1.0
C C42 4 0.1269 0.1348 0.5828 1.0
C C43 4 0.1327 0.1335 0.5279 1.0
C C44 4 0.1670 0.3625 0.1340 1.0
C C45 4 0.1670 0.3644 0.0746 1.0
C C46 4 0.1886 0.1411 0.6791 1.0
C C47 4 0.1920 0.1373 0.6206 1.0
C C48 4 0.2306 0.3503 0.9992 1.0
C C49 4 0.2313 0.3637 0.2261 1.0
C C50 4 0.2327 0.3594 0.0542 1.0
C C51 4 0.2334 0.3700 0.1714 1.0
C C52 4 0.2481 0.1476 0.7726 1.0
C C53 4 0.2532 0.1281 0.7186 1.0
C C54 4 0.2576 0.1368 0.5461 1.0
C C55 4 0.2592 0.1372 0.6013 1.0
C C56 4 0.4210 0.0992 0.9797 1.0
C C57 4 0.4265 0.2278 0.0299 1.0
C C58 4 0.4269 0.1745 0.1808 1.0
C C59 4 0.4286 0.2659 0.1267 1.0
C C60 4 0.4295 0.4316 0.0248 1.0
C C61 4 0.4309 0.4671 0.1202 1.0
C C62 4 0.4317 0.4511 0.5695 1.0
N N63 4 0.1678 0.3514 0.2469 1.0
N N64 4 0.1684 0.3477 0.9634 1.0
N N65 4 0.1852 0.1725 0.7913 1.0
N N66 4 0.1963 0.1345 0.5096 1.0
N N67 4 0.4265 0.1485 0.0801 1.0
O O68 4 0.0140 0.2287 0.3640 1.0
O O69 4 0.0623 0.1581 0.8698 1.0
O O70 4 0.1401 0.4525 0.3477 1.0
O O71 4 0.2151 0.0207 0.4070 1.0
O O72 4 0.2932 0.3702 0.8867 1.0
O O73 4 0.3406 0.2453 0.3925 1.0
O O74 4 0.4161 0.0788 0.4865 1.0
O O75 4 0.4189 0.1825 0.9349 1.0
O O76 4 0.4261 0.0060 0.6843 1.0
O O77 4 0.4273 0.2903 0.2205 1.0
O O78 4 0.4356 0.3084 0.7615 1.0
O O79 4 0.4362 0.1495 0.3186 1.0
]
|
[0.639,0.23,0.217,0.451,0.31,0.67,0.441,0.444,0.314,0.463,0.22,0.239,0.217,0.161,0.382,0.436,0.309,0.643,0.498,0.32,1.0,0.575,0.568,0.551,0.544,0.35,0.333,0.329,0.327,0.303,0.277,0.273,0.23,0.227,0.223,0.204,0.181,0.163,0.157,0.146]
|
COD
|
2219107
|
C19H17Cl2NO
|
data_[H68C76N4Cl8O4]
loop_
_atom_type_symbol
_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 [8.3105]
_cell_length_b [18.2576]
_cell_length_c [11.1921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C19NCl2O]
_chemical_formula_sum '[H68 C76 N4 Cl8 O4]'
_cell_volume [1642.0621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0110 0.6019 0.6170 1.0
H H1 4 0.0110 0.6089 0.2290 1.0
H H2 4 0.0150 0.1214 0.1360 1.0
H H3 4 0.0290 0.0563 0.6330 1.0
H H4 4 0.0510 0.1809 0.9190 1.0
H H5 4 0.1300 0.6574 0.5730 1.0
H H6 4 0.1470 0.7181 0.0830 1.0
H H7 4 0.1630 0.1284 0.2560 1.0
H H8 4 0.2440 0.5757 0.7980 1.0
H H9 4 0.2840 0.2115 0.1200 1.0
H H10 4 0.3130 0.6365 0.9000 1.0
H H11 4 0.3450 0.1032 0.8644 1.0
H H12 4 0.3490 0.6291 0.1190 1.0
H H13 4 0.3530 0.6393 0.7670 1.0
H H14 4 0.3810 0.1845 0.5370 1.0
H H15 4 0.4500 0.6972 0.5900 1.0
H H16 4 0.4520 0.0512 0.2260 1.0
C C17 4 0.0178 0.1648 0.6764 1.0
C C18 4 0.0454 0.6516 0.6207 1.0
C C19 4 0.0459 0.1367 0.2188 1.0
C C20 4 0.0760 0.1035 0.6287 1.0
C C21 4 0.0936 0.2331 0.6742 1.0
C C22 4 0.1181 0.6733 0.7563 1.0
C C23 4 0.1477 0.7421 0.2672 1.0
C C24 4 0.2041 0.7057 0.1648 1.0
C C25 4 0.2126 0.1123 0.5784 1.0
C C26 4 0.2295 0.2415 0.6244 1.0
C C27 4 0.2735 0.6276 0.8105 1.0
C C28 4 0.2886 0.1796 0.5756 1.0
C C29 4 0.3212 0.6541 0.1859 1.0
C C30 4 0.3802 0.0681 0.0413 1.0
C C31 4 0.3811 0.6767 0.4076 1.0
C C32 4 0.4051 0.1115 0.9456 1.0
C C33 4 0.4109 0.6348 0.3110 1.0
C C34 4 0.4695 0.0790 0.1619 1.0
C C35 4 0.4748 0.6662 0.5283 1.0
N N36 4 0.0134 0.2142 0.2274 1.0
Cl Cl37 4 0.2308 0.5007 0.5093 1.0
Cl Cl38 4 0.2911 0.0364 0.5167 1.0
O O39 4 0.2673 0.7318 0.3875 1.0
]
|
[0.269,0.163,0.212,0.499,0.324,0.345,0.141,0.288,0.403,0.359,0.408,0.25,0.283,0.854,0.337,0.329,0.202,0.244,0.276,0.246,1.0,0.996,0.93,0.572,0.509,0.5,0.493,0.465,0.359,0.358,0.339,0.316,0.293,0.272,0.254,0.246,0.226,0.222,0.221,0.219]
|
COD
|
2017055
|
C16H13Br2NOS2
|
data_[H104C128S16Br16N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [23.2220]
_cell_length_b [5.8840]
_cell_length_c [23.9940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H13C16S2Br2NO]
_chemical_formula_sum '[H104 C128 S16 Br16 N8 O8]'
_cell_volume [3278.4981]
_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 0.0063 0.5772 0.6643 1.0
H H1 4 0.0068 0.9020 0.9335 1.0
H H2 4 0.0291 0.9303 0.0805 1.0
H H3 4 0.0379 0.8669 0.2572 1.0
H H4 4 0.0547 0.9912 0.2000 1.0
H H5 4 0.0895 0.1346 0.9007 1.0
H H6 4 0.1020 0.0886 0.4449 1.0
H H7 4 0.1066 0.0848 0.3019 1.0
H H8 4 0.1146 0.5906 0.6703 1.0
H H9 4 0.1183 0.1368 0.0595 1.0
H H10 4 0.1383 0.5785 0.5276 1.0
H H11 4 0.1393 0.1957 0.2499 1.0
H H12 4 0.1508 0.6604 0.3484 1.0
H H13 4 0.1536 0.9875 0.1679 1.0
H H14 4 0.1652 0.5277 0.4051 1.0
H H15 4 0.1742 0.0434 0.2936 1.0
H H16 4 0.1810 0.4109 0.1077 1.0
H H17 4 0.1880 0.6459 0.9078 1.0
H H18 4 0.1975 0.3928 0.7119 1.0
H H19 4 0.2031 0.8678 0.2039 1.0
H H20 4 0.2117 0.4460 0.8292 1.0
H H21 4 0.2118 0.1059 0.0032 1.0
H H22 4 0.2280 0.3744 0.5523 1.0
H H23 4 0.2288 0.4847 0.2969 1.0
H H24 4 0.2306 0.3287 0.3515 1.0
H H25 4 0.2393 0.5271 0.9418 1.0
C C26 4 0.0025 0.0452 0.9157 1.0
C C27 4 0.0044 0.4393 0.6848 1.0
C C28 4 0.0319 0.3695 0.8716 1.0
C C29 4 0.0498 0.6433 0.1922 1.0
C C30 4 0.0502 0.1769 0.8965 1.0
C C31 4 0.0509 0.8550 0.4061 1.0
C C32 4 0.0559 0.6701 0.0308 1.0
C C33 4 0.0584 0.8737 0.0566 1.0
C C34 4 0.0589 0.3536 0.7026 1.0
C C35 4 0.0628 0.8576 0.2238 1.0
C C36 4 0.0982 0.5155 0.1648 1.0
C C37 4 0.1050 0.9514 0.4242 1.0
C C38 4 0.1092 0.9926 0.0440 1.0
C C39 4 0.1110 0.4551 0.6916 1.0
C C40 4 0.1373 0.0627 0.2744 1.0
C C41 4 0.1429 0.1454 0.7413 1.0
C C42 4 0.1448 0.8799 0.0070 1.0
C C43 4 0.1542 0.6401 0.1596 1.0
C C44 4 0.1589 0.3405 0.7146 1.0
C C45 4 0.1593 0.8750 0.4160 1.0
C C46 4 0.1624 0.8555 0.1920 1.0
C C47 4 0.1632 0.8376 0.5800 1.0
C C48 4 0.1665 0.6346 0.5528 1.0
C C49 4 0.1743 0.6648 0.3828 1.0
C C50 4 0.1925 0.5517 0.1236 1.0
C C51 4 0.2005 0.9646 0.9875 1.0
C C52 4 0.2060 0.9974 0.4450 1.0
C C53 4 0.2181 0.5186 0.5673 1.0
C C54 4 0.2290 0.6598 0.9185 1.0
C C55 4 0.2382 0.8781 0.9515 1.0
C C56 4 0.2466 0.4643 0.3336 1.0
C C57 4 0.2477 0.6317 0.1049 1.0
S S58 4 0.0418 0.5978 0.3717 1.0
S S59 4 0.0695 0.1002 0.7392 1.0
S S60 4 0.1145 0.6176 0.9894 1.0
S S61 4 0.2209 0.8908 0.6230 1.0
Br Br62 4 0.0053 0.5392 0.5333 1.0
Br Br63 4 0.0779 0.5917 0.8376 1.0
Br Br64 4 0.1024 0.0478 0.5764 1.0
Br Br65 4 0.1899 0.9498 0.7833 1.0
N N66 4 0.1249 0.8598 0.2411 1.0
N N67 4 0.2349 0.6637 0.3682 1.0
O O68 4 0.0900 0.3274 0.1444 1.0
O O69 4 0.1982 0.1861 0.4658 1.0
]
|
[0.25,0.25,0.085,0.422,0.422,0.397,0.397,0.901,0.901,0.185,0.755,0.755,0.185,0.449,0.916,0.34,0.916,0.449,0.522,0.172,1.0,0.982,0.635,0.575,0.543,0.322,0.299,0.275,0.267,0.205,0.204,0.204,0.204,0.2,0.197,0.197,0.194,0.193,0.186,0.164]
|
COD
|
2011130
|
C22H22N4NiO4
|
data_[Ni1H22C22N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2795]
_cell_length_b [9.9120]
_cell_length_c [10.3920]
_cell_angle_alpha [64.9600]
_cell_angle_beta [86.4410]
_cell_angle_gamma [73.3330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH22C22(NO)4]
_chemical_formula_sum '[Ni1 H22 C22 N4 O4]'
_cell_volume [560.0969]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0146 0.7850 0.7233 1.0
H H2 2 0.1407 0.6418 0.1716 1.0
H H3 2 0.2041 0.4092 0.9930 1.0
H H4 2 0.2265 0.0584 0.5581 1.0
H H5 2 0.2271 0.3501 0.1587 1.0
H H6 2 0.2614 0.2584 0.6998 1.0
H H7 2 0.2793 0.8827 0.5885 1.0
H H8 2 0.4059 0.2680 0.0826 1.0
H H9 2 0.4229 0.4376 0.3164 1.0
H H10 2 0.4397 0.9367 0.6536 1.0
H H11 2 0.4489 0.9367 0.1511 1.0
C C12 2 0.0168 0.8285 0.7867 1.0
C C13 2 0.1161 0.2085 0.0995 1.0
C C14 2 0.1543 0.9254 0.7583 1.0
C C15 2 0.1965 0.5584 0.5908 1.0
C C16 2 0.2506 0.3191 0.0818 1.0
C C17 2 0.2639 0.6620 0.1966 1.0
C C18 2 0.2871 0.9533 0.6277 1.0
C C19 2 0.3803 0.2818 0.7261 1.0
C C20 2 0.3842 0.4325 0.6776 1.0
C C21 2 0.4319 0.5387 0.2838 1.0
C C22 2 0.4438 0.8346 0.1852 1.0
N N23 2 0.0453 0.6553 0.5263 1.0
N N24 2 0.2667 0.8092 0.1456 1.0
O O25 2 0.1401 0.1561 0.0062 1.0
O O26 2 0.1764 0.9943 0.8317 1.0
]
|
[0.274,0.258,0.338,0.118,0.302,0.416,0.444,0.225,0.413,0.371,0.527,0.396,0.426,0.105,0.438,0.171,0.474,0.337,0.338,0.462,1.0,0.979,0.571,0.506,0.49,0.434,0.359,0.331,0.311,0.306,0.295,0.263,0.263,0.259,0.259,0.246,0.23,0.225,0.221,0.221]
|
COD
|
2214015
|
C8H16BrLiO4
|
data_[Li2H32C16Br2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
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 [P4/nmm]
_cell_length_a [8.4895]
_cell_length_b [8.4895]
_cell_length_c [7.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiH16C8BrO4]
_chemical_formula_sum '[Li2 H32 C16 Br2 O8]'
_cell_volume [557.5099]
_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 0.0000 0.5000 0.4560 1.0
H H1 16 0.0250 0.2829 0.1543 0.25
H H2 16 0.0891 0.1243 0.1927 0.5
H H3 16 0.1161 0.3615 0.1099 0.25
H H4 16 0.1691 0.1717 0.6272 0.5
H H5 16 0.1862 0.2044 0.8153 0.25
H H6 16 0.2203 0.2241 0.8472 0.25
C C7 16 0.1086 0.2110 0.2756 0.5
C C8 8 0.1816 0.3184 0.2044 1.0
Br Br9 2 0.0000 0.5000 0.7718 1.0
O O10 16 0.0407 0.2749 0.3381 0.5
]
|
[0.29,0.172,0.543,0.371,0.473,0.444,0.615,0.374,0.597,0.454,0.29,0.503,0.5,0.597,0.53,0.941,0.532,0.444,0.864,0.636,1.0,0.598,0.534,0.503,0.366,0.33,0.314,0.288,0.284,0.253,0.252,0.247,0.243,0.229,0.214,0.214,0.212,0.204,0.199,0.195]
|
COD
|
2019542
|
NaS2Y
|
data_[Na3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9604]
_cell_length_b [3.9604]
_cell_length_c [19.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaYS2]
_chemical_formula_sum '[Na3 Y3 S6]'
_cell_volume [269.8616]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Y Y1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2426 1.0
]
|
[0.83,0.812,0.809,0.959,0.454,0.532,0.935,0.596,0.799,0.384,0.984,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.662,0.521,0.286,0.161,0.107,0.103,0.065,0.054,0.048,0.044,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2014041
|
C24H16Cu2N4O3
|
data_[Cu8H56C96N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [30.3440]
_cell_length_b [3.6676]
_cell_length_c [19.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2H14C24N4O3]
_chemical_formula_sum '[Cu8 H56 C96 N16 O12]'
_cell_volume [2031.7691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2342 0.1430 0.5495 1.0
H H1 8 0.0277 0.3526 0.4700 1.0
H H2 8 0.0408 0.1227 0.5847 1.0
H H3 8 0.0590 0.4297 0.8662 1.0
H H4 8 0.0990 0.1185 0.2028 1.0
H H5 8 0.1224 0.3424 0.8258 1.0
H H6 8 0.1747 0.2576 0.2646 1.0
H H7 8 0.2311 0.1840 0.2077 1.0
C C8 8 0.0578 0.2949 0.4975 1.0
C C9 8 0.0653 0.1544 0.5657 1.0
C C10 8 0.0883 0.4937 0.8960 1.0
C C11 8 0.0942 0.3568 0.4667 1.0
C C12 8 0.1106 0.0564 0.6078 1.0
C C13 8 0.1219 0.0842 0.1805 1.0
C C14 8 0.1263 0.4444 0.8717 1.0
C C15 8 0.1391 0.2600 0.5081 1.0
C C16 8 0.1475 0.1082 0.5791 1.0
C C17 8 0.1669 0.1680 0.2170 1.0
C C18 8 0.1710 0.4533 0.4156 1.0
C C19 8 0.2009 0.1187 0.1827 1.0
N N20 8 0.1769 0.3069 0.4832 1.0
N N21 8 0.1918 0.0181 0.6156 1.0
O O22 8 0.2063 0.4993 0.8934 1.0
O O23 4 0.0000 0.0490 0.2500 1.0
]
|
[0.108,0.297,0.573,0.691,0.241,0.339,0.356,0.323,0.645,0.744,0.834,0.939,0.544,0.946,0.589,0.326,0.637,0.676,0.722,0.611,1.0,0.773,0.739,0.355,0.351,0.319,0.306,0.286,0.258,0.227,0.219,0.16,0.146,0.122,0.102,0.1,0.097,0.091,0.088,0.075]
|
COD
|
2240463
|
C22H19NO4S
|
data_[H152C176S8N8O32]
loop_
_atom_type_symbol
_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 [22.2429]
_cell_length_b [5.5039]
_cell_length_c [32.8340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C22SNO4]
_chemical_formula_sum '[H152 C176 S8 N8 O32]'
_cell_volume [3917.9569]
_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 0.0001 0.0754 0.3494 1.0
H H1 8 0.0121 0.2275 0.5754 1.0
H H2 8 0.0177 0.4065 0.5393 1.0
H H3 8 0.0199 0.1252 0.5323 1.0
H H4 8 0.0566 0.3141 0.3943 1.0
H H5 8 0.0577 0.1479 0.2516 1.0
H H6 8 0.0781 0.2746 0.9998 1.0
H H7 8 0.0837 0.0934 0.9636 1.0
H H8 8 0.1067 0.3163 0.1208 1.0
H H9 8 0.1085 0.0725 0.6482 1.0
H H10 8 0.1178 0.4263 0.8294 1.0
H H11 8 0.1183 0.8784 0.5882 1.0
H H12 8 0.1588 0.2993 0.7235 1.0
H H13 8 0.1619 0.0856 0.1746 1.0
H H14 8 0.1678 0.0401 0.2921 1.0
H H15 8 0.1762 0.1055 0.6427 1.0
H H16 8 0.1787 0.1401 0.5339 1.0
H H17 8 0.2061 0.2860 0.8628 1.0
H H18 8 0.2245 0.0254 0.0215 1.0
C C19 8 0.0019 0.2523 0.5457 1.0
C C20 8 0.0054 0.3160 0.8143 1.0
C C21 8 0.0380 0.4214 0.7056 1.0
C C22 8 0.0413 0.0301 0.3576 1.0
C C23 8 0.0565 0.1842 0.8395 1.0
C C24 8 0.0671 0.2486 0.9698 1.0
C C25 8 0.0776 0.1849 0.3856 1.0
C C26 8 0.0915 0.4610 0.2300 1.0
C C27 8 0.0925 0.2421 0.2517 1.0
C C28 8 0.1160 0.2815 0.8436 1.0
C C29 8 0.1356 0.1954 0.1151 1.0
C C30 8 0.1414 0.1787 0.4031 1.0
C C31 8 0.1465 0.9903 0.6480 1.0
C C32 8 0.1497 0.5568 0.2356 1.0
C C33 8 0.1528 0.4609 0.9550 1.0
C C34 8 0.1568 0.8231 0.7754 1.0
C C35 8 0.1721 0.1946 0.8657 1.0
C C36 8 0.1742 0.3431 0.4326 1.0
C C37 8 0.1861 0.0089 0.3916 1.0
C C38 8 0.1941 0.4849 0.0868 1.0
C C39 8 0.2385 0.2861 0.4390 1.0
C C40 8 0.2452 0.0833 0.4135 1.0
S S41 8 0.2021 0.3833 0.2670 1.0
N N42 8 0.2163 0.9042 0.0358 1.0
O O43 8 0.0910 0.4421 0.9484 1.0
O O44 8 0.1462 0.4416 0.5646 1.0
O O45 8 0.1860 0.3233 0.9785 1.0
O O46 8 0.1942 0.3079 0.1147 1.0
]
|
[0.312,0.334,0.409,0.85,0.185,0.603,0.291,0.824,0.682,0.699,0.309,0.64,0.463,0.62,0.255,0.783,0.211,0.881,0.784,0.428,1.0,0.351,0.312,0.296,0.253,0.225,0.184,0.176,0.175,0.175,0.155,0.129,0.129,0.125,0.112,0.107,0.104,0.104,0.096,0.089]
|
COD
|
2312047
|
C25H17Cl2N
|
data_[H136C200N8Cl16]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [28.4950]
_cell_length_b [9.5384]
_cell_length_c [16.0520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C25NCl2]
_chemical_formula_sum '[H136 C200 N8 Cl16]'
_cell_volume [3831.2274]
_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 0.0137 0.3613 0.5535 1.0
H H1 8 0.0153 0.0509 0.1922 1.0
H H2 8 0.0314 0.3120 0.8694 1.0
H H3 8 0.0501 0.2251 0.3520 1.0
H H4 8 0.0535 0.4781 0.8012 1.0
H H5 8 0.0637 0.3811 0.4742 1.0
H H6 8 0.0668 0.0331 0.1154 1.0
H H7 8 0.0708 0.3625 0.2110 1.0
H H8 8 0.0918 0.1076 0.0007 1.0
H H9 8 0.1123 0.0141 0.8995 1.0
H H10 8 0.1249 0.4252 0.1425 1.0
H H11 8 0.1597 0.3507 0.6626 1.0
H H12 8 0.1665 0.1708 0.4269 1.0
H H13 8 0.1851 0.0976 0.2781 1.0
H H14 8 0.2066 0.0530 0.6760 1.0
H H15 8 0.2254 0.3604 0.9660 1.0
H H16 8 0.2488 0.2412 0.3203 1.0
C C17 8 0.0075 0.2982 0.5035 1.0
C C18 8 0.0095 0.1143 0.1426 1.0
C C19 8 0.0292 0.2175 0.3836 1.0
C C20 8 0.0318 0.1945 0.0221 1.0
C C21 8 0.0374 0.3097 0.4565 1.0
C C22 8 0.0400 0.1033 0.0964 1.0
C C23 8 0.0580 0.2414 0.8960 1.0
C C24 8 0.0639 0.1748 0.9738 1.0
C C25 8 0.0754 0.4512 0.7742 1.0
C C26 8 0.0855 0.4542 0.2204 1.0
C C27 8 0.0905 0.2112 0.8492 1.0
C C28 8 0.0971 0.3136 0.7900 1.0
C C29 8 0.1154 0.0835 0.8601 1.0
C C30 8 0.1177 0.4918 0.1790 1.0
C C31 8 0.1288 0.2756 0.7467 1.0
C C32 8 0.1385 0.3758 0.6914 1.0
C C33 8 0.1458 0.0545 0.8133 1.0
C C34 8 0.1722 0.0808 0.3219 1.0
C C35 8 0.1803 0.1827 0.3839 1.0
C C36 8 0.2049 0.4334 0.4350 1.0
C C37 8 0.2094 0.3126 0.3897 1.0
C C38 8 0.2298 0.0560 0.6487 1.0
C C39 8 0.2301 0.4415 0.9365 1.0
C C40 8 0.2376 0.0621 0.1063 1.0
C C41 8 0.2437 0.3220 0.3497 1.0
N N42 8 0.1519 0.1468 0.7572 1.0
Cl Cl43 8 0.1664 0.4315 0.4927 1.0
Cl Cl44 8 0.2066 0.2192 0.1067 1.0
]
|
[0.658,0.627,0.431,0.37,0.496,0.491,0.448,0.595,0.348,0.476,0.954,0.579,0.391,0.696,0.254,0.534,0.576,0.488,0.89,0.539,1.0,0.794,0.686,0.663,0.611,0.348,0.345,0.319,0.319,0.291,0.264,0.245,0.216,0.2,0.194,0.173,0.165,0.161,0.159,0.157]
|
COD
|
2207250
|
C12H15Cl2NO
|
data_[H60C48N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5710]
_cell_length_b [11.7940]
_cell_length_c [11.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12NCl2O]
_chemical_formula_sum '[H60 C48 N4 Cl8 O4]'
_cell_volume [1273.8671]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0502 0.6831 0.6989 1.0
H H1 4 0.1673 0.2207 0.9698 1.0
H H2 4 0.2023 0.2252 0.2061 1.0
H H3 4 0.2436 0.1009 0.5228 1.0
H H4 4 0.2455 0.5372 0.4377 1.0
H H5 4 0.3053 0.1599 0.9459 1.0
H H6 4 0.3505 0.0516 0.7080 1.0
H H7 4 0.3645 0.7481 0.7546 1.0
H H8 4 0.3896 0.1281 0.4818 1.0
H H9 4 0.3902 0.5925 0.8760 1.0
H H10 4 0.4092 0.5519 0.7486 1.0
H H11 4 0.4134 0.5227 0.1137 1.0
H H12 4 0.4572 0.1339 0.1552 1.0
H H13 4 0.4812 0.7100 0.4383 1.0
H H14 4 0.4929 0.2223 0.7934 1.0
C C15 4 0.0825 0.5125 0.7187 1.0
C C16 4 0.0878 0.6177 0.6648 1.0
C C17 4 0.1398 0.0843 0.1713 1.0
C C18 4 0.1498 0.6249 0.5609 1.0
C C19 4 0.1985 0.0750 0.0634 1.0
C C20 4 0.2040 0.5297 0.5099 1.0
C C21 4 0.2469 0.1807 0.0053 1.0
C C22 4 0.3353 0.1281 0.5474 1.0
C C23 4 0.4062 0.0522 0.6433 1.0
C C24 4 0.4484 0.5969 0.8131 1.0
C C25 4 0.4565 0.7190 0.7742 1.0
C C26 4 0.4662 0.2096 0.1283 1.0
N N27 4 0.3258 0.2446 0.5926 1.0
Cl Cl28 4 0.0014 0.0010 0.3477 1.0
Cl Cl29 4 0.1582 0.7440 0.9916 1.0
O O30 4 0.1366 0.1842 0.2301 1.0
]
|
[0.398,0.398,0.344,0.344,0.919,0.288,0.993,0.267,0.267,0.994,0.274,0.274,0.975,0.958,0.983,0.957,0.267,0.267,0.737,0.248,1.0,1.0,0.887,0.887,0.806,0.774,0.742,0.742,0.742,0.726,0.71,0.71,0.71,0.677,0.677,0.661,0.661,0.661,0.661,0.645]
|
COD
|
2107962
|
C24H34N6
|
data_[H68C48N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7977]
_cell_length_b [10.3488]
_cell_length_c [13.4887]
_cell_angle_alpha [84.1010]
_cell_angle_beta [87.0350]
_cell_angle_gamma [73.9030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17(C4N)3]
_chemical_formula_sum '[H68 C48 N12]'
_cell_volume [1173.3435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.6146 0.5766 1.0
H H1 2 0.0504 0.0577 0.0811 1.0
H H2 2 0.0774 0.0121 0.6334 1.0
H H3 2 0.0818 0.3103 0.2673 1.0
H H4 2 0.0921 0.7770 0.3718 1.0
H H5 2 0.1003 0.4565 0.2698 1.0
H H6 2 0.1096 0.1567 0.4316 1.0
H H7 2 0.1127 0.3655 0.9213 1.0
H H8 2 0.1536 0.3505 0.7505 1.0
H H9 2 0.1629 0.4114 0.4382 1.0
H H10 2 0.1645 0.2088 0.5251 1.0
H H11 2 0.1752 0.1449 0.8838 1.0
H H12 2 0.2101 0.4723 0.7801 1.0
H H13 2 0.2143 0.6206 0.1052 1.0
H H14 2 0.2183 0.8465 0.0859 1.0
H H15 2 0.2400 0.3410 0.1297 1.0
H H16 2 0.2614 0.1463 0.9827 1.0
H H17 2 0.2917 0.3570 0.9338 1.0
H H18 2 0.3119 0.1187 0.2781 1.0
H H19 2 0.3447 0.1437 0.7183 1.0
H H20 2 0.3495 0.4982 0.3258 1.0
H H21 2 0.3536 0.4672 0.6406 1.0
H H22 2 0.3633 0.3283 0.6003 1.0
H H23 2 0.3646 0.7397 0.3817 1.0
H H24 2 0.3769 0.0588 0.4440 1.0
H H25 2 0.4088 0.1989 0.4531 1.0
H H26 2 0.4115 0.6025 0.4494 1.0
H H27 2 0.4154 0.2535 0.1436 1.0
H H28 2 0.4209 0.4560 0.0622 1.0
H H29 2 0.4320 0.0155 0.8651 1.0
H H30 2 0.4742 0.8704 0.2727 1.0
H H31 2 0.4786 0.1407 0.2924 1.0
H H32 2 0.4900 0.4471 0.1681 1.0
H H33 2 0.4988 0.1296 0.8984 1.0
C C34 2 0.0187 0.0401 0.6904 1.0
C C35 2 0.0374 0.9516 0.7773 1.0
C C36 2 0.0572 0.0010 0.1398 1.0
C C37 2 0.0834 0.8332 0.3128 1.0
C C38 2 0.1108 0.3539 0.4087 1.0
C C39 2 0.1396 0.3632 0.2971 1.0
C C40 2 0.1462 0.8199 0.7821 1.0
C C41 2 0.1588 0.8745 0.1427 1.0
C C42 2 0.1675 0.7367 0.8716 1.0
C C43 2 0.1729 0.2115 0.4530 1.0
C C44 2 0.1751 0.7862 0.2296 1.0
C C45 2 0.2192 0.3264 0.8963 1.0
C C46 2 0.2317 0.3747 0.7875 1.0
C C47 2 0.2319 0.7673 0.6972 1.0
C C48 2 0.2574 0.1750 0.9119 1.0
C C49 2 0.2735 0.6475 0.2316 1.0
C C50 2 0.3369 0.3329 0.1640 1.0
C C51 2 0.3432 0.1543 0.4215 1.0
C C52 2 0.3668 0.1724 0.3095 1.0
C C53 2 0.3939 0.4551 0.1328 1.0
C C54 2 0.4096 0.3719 0.6463 1.0
C C55 2 0.4149 0.1125 0.8623 1.0
C C56 2 0.4196 0.6444 0.3823 1.0
C C57 2 0.4216 0.1686 0.7559 1.0
N N58 2 0.1808 0.6725 0.9468 1.0
N N59 2 0.2814 0.5834 0.1509 1.0
N N60 2 0.2989 0.7260 0.6270 1.0
N N61 2 0.3069 0.3141 0.2719 1.0
N N62 2 0.3458 0.5821 0.3130 1.0
N N63 2 0.3893 0.3142 0.7473 1.0
]
|
[0.263,0.237,0.263,0.147,0.227,0.199,0.412,0.173,0.289,0.477,0.424,0.501,0.233,0.244,0.302,0.185,0.48,0.272,0.206,0.33,1.0,0.72,0.639,0.497,0.463,0.2,0.156,0.153,0.15,0.145,0.135,0.132,0.129,0.124,0.104,0.104,0.1,0.1,0.099,0.098]
|
COD
|
2231745
|
C21H16N2O2
|
data_[H64C84N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.2016]
_cell_length_b [14.4725]
_cell_length_c [7.9935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C21(NO)2]
_chemical_formula_sum '[H64 C84 N8 O8]'
_cell_volume [1633.8741]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0184 0.6777 0.5569 1.0
H H1 4 0.0759 0.0626 0.3614 1.0
H H2 4 0.0793 0.5132 0.2063 1.0
H H3 4 0.1275 0.1656 0.0781 1.0
H H4 4 0.1378 0.1484 0.8831 1.0
H H5 4 0.1736 0.7291 0.6196 1.0
H H6 4 0.2239 0.6599 0.8915 1.0
H H7 4 0.2279 0.1793 0.0075 1.0
H H8 4 0.2873 0.1404 0.4460 1.0
H H9 4 0.2994 0.7393 0.9469 1.0
H H10 4 0.3292 0.1763 0.7294 1.0
H H11 4 0.3387 0.5700 0.7819 1.0
H H12 4 0.3447 0.6714 0.7035 1.0
H H13 4 0.4049 0.1082 0.2708 1.0
H H14 4 0.4878 0.1759 0.8395 1.0
H H15 4 0.4886 0.5401 0.3377 1.0
C C16 4 0.0251 0.1050 0.3646 1.0
C C17 4 0.0307 0.7405 0.5860 1.0
C C18 4 0.0436 0.1970 0.4093 1.0
C C19 4 0.0672 0.5757 0.1751 1.0
C C20 4 0.1228 0.7286 0.1243 1.0
C C21 4 0.1429 0.6371 0.1697 1.0
C C22 4 0.1593 0.1861 0.9816 1.0
C C23 4 0.2031 0.5425 0.4848 1.0
C C24 4 0.2424 0.6064 0.2124 1.0
C C25 4 0.2681 0.5591 0.3623 1.0
C C26 4 0.2907 0.6717 0.9343 1.0
C C27 4 0.3128 0.6255 0.1037 1.0
C C28 4 0.3521 0.1412 0.4902 1.0
C C29 4 0.3551 0.6352 0.8088 1.0
C C30 4 0.3637 0.5286 0.4091 1.0
C C31 4 0.3769 0.1620 0.6588 1.0
C C32 4 0.4058 0.6007 0.1533 1.0
C C33 4 0.4219 0.1216 0.3864 1.0
C C34 4 0.4577 0.6412 0.8773 1.0
C C35 4 0.4714 0.1618 0.7241 1.0
C C36 4 0.4827 0.6214 0.0488 1.0
N N37 4 0.1537 0.5308 0.5883 1.0
N N38 4 0.4282 0.5560 0.3026 1.0
O O39 4 0.1369 0.2190 0.4465 1.0
O O40 4 0.3894 0.0177 0.0369 1.0
]
|
[0.326,0.827,0.288,0.519,0.153,0.28,0.661,0.284,0.507,0.358,0.216,0.155,0.393,0.264,0.678,0.286,0.503,0.312,0.274,0.788,1.0,0.915,0.905,0.728,0.67,0.638,0.612,0.591,0.562,0.559,0.526,0.52,0.503,0.496,0.479,0.466,0.447,0.437,0.421,0.42]
|
COD
|
2222602
|
C9H13N5S
|
data_[H52C36S4N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7487]
_cell_length_b [14.2240]
_cell_length_c [10.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C9SN5]
_chemical_formula_sum '[H52 C36 S4 N20]'
_cell_volume [1131.5373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0313 0.0113 0.8682 1.0
H H1 4 0.1101 0.1985 0.3541 1.0
H H2 4 0.1860 0.5469 0.0670 1.0
H H3 4 0.2131 0.6990 0.4761 1.0
H H4 4 0.2797 0.7189 0.8834 1.0
H H5 4 0.3006 0.7089 0.0382 1.0
H H6 4 0.3661 0.5445 0.0108 1.0
H H7 4 0.3689 0.1200 0.9115 1.0
H H8 4 0.3753 0.5816 0.3688 1.0
H H9 4 0.4193 0.0873 0.1420 1.0
H H10 4 0.4289 0.6075 0.6117 1.0
H H11 4 0.4596 0.6534 0.2687 1.0
H H12 4 0.4739 0.2008 0.8394 1.0
C C13 4 0.0167 0.0470 0.1596 1.0
C C14 4 0.0915 0.1583 0.2812 1.0
C C15 4 0.2238 0.2403 0.6158 1.0
C C16 4 0.2845 0.0781 0.5630 1.0
C C17 4 0.3023 0.7470 0.4650 1.0
C C18 4 0.3825 0.2265 0.5656 1.0
C C19 4 0.4732 0.6236 0.3544 1.0
C C20 4 0.4795 0.6997 0.4606 1.0
C C21 4 0.4799 0.1527 0.9078 1.0
S S22 4 0.1073 0.1359 0.6280 1.0
N N23 4 0.0107 0.0768 0.2850 1.0
N N24 4 0.0940 0.1048 0.0791 1.0
N N25 4 0.1438 0.1767 0.1604 1.0
N N26 4 0.2782 0.5151 0.0448 1.0
N N27 4 0.4146 0.1331 0.5339 1.0
]
|
[0.188,0.168,0.291,0.264,0.475,0.161,0.275,0.401,0.306,0.485,0.279,0.388,0.138,0.284,0.238,0.278,0.498,0.255,0.384,0.453,1.0,0.47,0.417,0.256,0.247,0.241,0.21,0.206,0.199,0.197,0.193,0.175,0.168,0.158,0.141,0.129,0.129,0.125,0.117,0.109]
|
COD
|
2215857
|
C29H46MnN5O5
|
data_[Mn4H184C116N20O20]
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 [11.2606]
_cell_length_b [15.5269]
_cell_length_c [17.7586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH46C29(NO)5]
_chemical_formula_sum '[Mn4 H184 C116 N20 O20]'
_cell_volume [3087.8074]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.2195 0.0444 0.7352 1.0
H H1 4 0.0196 0.0126 0.1122 1.0
H H2 4 0.0320 0.1427 0.9338 1.0
H H3 4 0.0354 0.1347 0.2697 1.0
H H4 4 0.0606 0.5295 0.8982 1.0
H H5 4 0.0758 0.7110 0.3264 1.0
H H6 4 0.0820 0.5687 0.3589 1.0
H H7 4 0.0831 0.2210 0.3073 1.0
H H8 4 0.0860 0.5456 0.4450 1.0
H H9 4 0.0955 0.0042 0.3203 1.0
H H10 4 0.1006 0.6524 0.0586 1.0
H H11 4 0.1142 0.7388 0.2477 1.0
H H12 4 0.1216 0.1934 0.2285 1.0
H H13 4 0.1341 0.7270 0.1165 1.0
H H14 4 0.1351 0.1034 0.9895 1.0
H H15 4 0.1397 0.7423 0.0297 1.0
H H16 4 0.1475 0.1250 0.5072 1.0
H H17 4 0.1636 0.1750 0.9318 1.0
H H18 4 0.1639 0.6579 0.8817 1.0
H H19 4 0.1945 0.5099 0.8881 1.0
H H20 4 0.1984 0.6242 0.8037 1.0
H H21 4 0.2072 0.0386 0.5369 1.0
H H22 4 0.2208 0.2321 0.0750 1.0
H H23 4 0.2535 0.0312 0.2243 1.0
H H24 4 0.2801 0.1050 0.4937 1.0
H H25 4 0.2841 0.6572 0.5442 1.0
H H26 4 0.2852 0.6946 0.6726 1.0
H H27 4 0.2902 0.6286 0.1175 1.0
H H28 4 0.2934 0.7474 0.9429 1.0
H H29 4 0.2957 0.6438 0.0309 1.0
H H30 4 0.3050 0.0555 0.1040 1.0
H H31 4 0.3221 0.2375 0.1425 1.0
H H32 4 0.3273 0.2204 0.3862 1.0
H H33 4 0.3286 0.6746 0.2344 1.0
H H34 4 0.3472 0.6629 0.4242 1.0
H H35 4 0.3514 0.2442 0.5596 1.0
H H36 4 0.3774 0.7482 0.7854 1.0
H H37 4 0.3967 0.5198 0.8180 1.0
H H38 4 0.3991 0.1983 0.9172 1.0
H H39 4 0.4016 0.2264 0.8326 1.0
H H40 4 0.4214 0.6724 0.6794 1.0
H H41 4 0.4228 0.6456 0.5501 1.0
H H42 4 0.4322 0.7402 0.4486 1.0
H H43 4 0.4650 0.6973 0.2416 1.0
H H44 4 0.4947 0.6470 0.1270 1.0
H H45 4 0.4956 0.0341 0.0743 1.0
H H46 4 0.4970 0.6753 0.0426 1.0
C C47 4 0.0040 0.1197 0.7793 1.0
C C48 4 0.0228 0.6642 0.7977 1.0
C C49 4 0.0493 0.7407 0.2795 1.0
C C50 4 0.0576 0.1930 0.2601 1.0
C C51 4 0.0643 0.5252 0.3944 1.0
C C52 4 0.0713 0.1659 0.6461 1.0
C C53 4 0.1145 0.1258 0.9395 1.0
C C54 4 0.1203 0.5311 0.8635 1.0
C C55 4 0.1351 0.0566 0.8810 1.0
C C56 4 0.1365 0.6231 0.8378 1.0
C C57 4 0.1521 0.7010 0.0699 1.0
C C58 4 0.2206 0.0987 0.5283 1.0
C C59 4 0.2646 0.1429 0.6046 1.0
C C60 4 0.2652 0.0322 0.8927 1.0
C C61 4 0.2803 0.6717 0.0778 1.0
C C62 4 0.2923 0.2382 0.5945 1.0
C C63 4 0.3313 0.0210 0.2134 1.0
C C64 4 0.3578 0.7130 0.4559 1.0
C C65 4 0.3585 0.6866 0.5382 1.0
C C66 4 0.3629 0.0360 0.1413 1.0
C C67 4 0.3643 0.7193 0.6726 1.0
C C68 4 0.3802 0.0999 0.6352 1.0
C C69 4 0.3858 0.7206 0.2397 1.0
C C70 4 0.3988 0.2466 0.8835 1.0
C C71 4 0.4167 0.5093 0.7693 1.0
C C72 4 0.4369 0.0070 0.8210 1.0
C C73 4 0.4679 0.0237 0.7483 1.0
C C74 4 0.4763 0.0231 0.1230 1.0
C C75 4 0.4918 0.6965 0.0935 1.0
N N76 4 0.1136 0.0876 0.8014 1.0
N N77 4 0.1796 0.1292 0.6620 1.0
N N78 4 0.3167 0.0263 0.8265 1.0
N N79 4 0.3707 0.0574 0.7015 1.0
N N80 4 0.3737 0.7401 0.0955 1.0
O O81 4 0.0409 0.2046 0.5859 1.0
O O82 4 0.0786 0.6189 0.6795 1.0
O O83 4 0.1690 0.5441 0.2049 1.0
O O84 4 0.3189 0.0166 0.9552 1.0
O O85 4 0.4708 0.1051 0.6026 1.0
]
|
[0.138,0.111,0.21,0.117,0.169,0.196,0.126,0.468,0.149,0.242,0.254,0.198,0.481,0.269,0.337,0.261,0.272,0.264,0.198,0.263,1.0,0.88,0.742,0.714,0.594,0.548,0.502,0.5,0.483,0.479,0.466,0.422,0.388,0.382,0.362,0.354,0.34,0.331,0.313,0.312]
|
COD
|
2219268
|
C15H12N2O
|
data_[H96C120N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.5958]
_cell_length_b [7.0710]
_cell_length_c [19.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C15N2O]
_chemical_formula_sum '[H96 C120 N16 O8]'
_cell_volume [2366.9420]
_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 0.0219 0.1266 0.6841 1.0
H H1 8 0.0607 0.4672 0.2219 1.0
H H2 8 0.0618 0.3570 0.4260 1.0
H H3 8 0.0855 0.4736 0.8071 1.0
H H4 8 0.1070 0.0512 0.8423 1.0
H H5 8 0.1107 0.1807 0.1940 1.0
H H6 8 0.1342 0.6023 0.2605 1.0
H H7 8 0.1644 0.1792 0.0592 1.0
H H8 8 0.1973 0.9277 0.2273 1.0
H H9 8 0.2006 0.0791 0.9638 1.0
H H10 8 0.2018 0.5804 0.6548 1.0
H H11 8 0.2198 0.4106 0.3982 1.0
C C12 8 0.0081 0.1993 0.5777 1.0
C C13 8 0.0153 0.1376 0.8653 1.0
C C14 8 0.0453 0.3152 0.4640 1.0
C C15 8 0.0483 0.2161 0.9954 1.0
C C16 8 0.0917 0.0933 0.8810 1.0
C C17 8 0.1015 0.2969 0.5383 1.0
C C18 8 0.1048 0.4950 0.2682 1.0
C C19 8 0.1265 0.1693 0.0100 1.0
C C20 8 0.1478 0.1096 0.9537 1.0
C C21 8 0.1509 0.1776 0.2421 1.0
C C22 8 0.1571 0.3242 0.2916 1.0
C C23 8 0.2026 0.9730 0.7618 1.0
C C24 8 0.2155 0.3148 0.3627 1.0
C C25 8 0.2330 0.3347 0.6193 1.0
C C26 8 0.2381 0.5209 0.1684 1.0
N N27 8 0.0279 0.2761 0.0528 1.0
N N28 8 0.0852 0.7588 0.0940 1.0
O O29 8 0.1755 0.3422 0.5465 1.0
]
|
[0.436,0.23,0.275,0.213,0.703,0.927,0.307,0.338,0.534,0.45,0.556,0.634,0.583,0.519,0.402,0.307,0.471,0.688,0.497,0.881,1.0,0.774,0.603,0.581,0.546,0.533,0.473,0.445,0.429,0.391,0.335,0.324,0.308,0.296,0.294,0.284,0.275,0.246,0.222,0.212]
|
COD
|
2216789
|
C42H40Cl2N8NiO4S2
|
data_[Ni2H80C84S4N16Cl4O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6590]
_cell_length_b [10.2190]
_cell_length_c [17.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH40C42S2N8(ClO2)2]
_chemical_formula_sum '[Ni2 H80 C84 S4 N16 Cl4 O8]'
_cell_volume [2047.2605]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0198 0.7017 0.6095 1.0
H H2 4 0.0593 0.6764 0.0641 1.0
H H3 4 0.0761 0.0788 0.5813 1.0
H H4 4 0.0806 0.0951 0.7648 1.0
H H5 4 0.0888 0.6786 0.1572 1.0
H H6 4 0.0960 0.5010 0.7030 1.0
H H7 4 0.1080 0.5257 0.5396 1.0
H H8 4 0.1152 0.5201 0.9134 1.0
H H9 4 0.1349 0.6388 0.4829 1.0
H H10 4 0.1554 0.2208 0.1325 1.0
H H11 4 0.2345 0.5345 0.5182 1.0
H H12 4 0.2351 0.6621 0.8620 1.0
H H13 4 0.2820 0.5041 0.2458 1.0
H H14 4 0.3127 0.6495 0.2774 1.0
H H15 4 0.3213 0.5131 0.9921 1.0
H H16 4 0.3526 0.1614 0.1024 1.0
H H17 4 0.3657 0.1877 0.2950 1.0
H H18 4 0.3690 0.5290 0.7520 1.0
H H19 4 0.4261 0.7285 0.0109 1.0
H H20 4 0.4959 0.2440 0.2050 1.0
C C21 4 0.0038 0.1605 0.1629 1.0
C C22 4 0.0294 0.1376 0.6036 1.0
C C23 4 0.0737 0.0112 0.7867 1.0
C C24 4 0.0766 0.2439 0.1329 1.0
C C25 4 0.0809 0.7323 0.1102 1.0
C C26 4 0.0856 0.6029 0.8938 1.0
C C27 4 0.1126 0.6907 0.3346 1.0
C C28 4 0.1571 0.6867 0.8635 1.0
C C29 4 0.1612 0.5787 0.3033 1.0
C C30 4 0.1682 0.5854 0.5285 1.0
C C31 4 0.2836 0.5632 0.2906 1.0
C C32 4 0.3263 0.1689 0.5390 1.0
C C33 4 0.3572 0.0401 0.5348 1.0
C C34 4 0.3674 0.5089 0.3609 1.0
C C35 4 0.3770 0.2500 0.1017 1.0
C C36 4 0.4171 0.1210 0.3197 1.0
C C37 4 0.4435 0.5105 0.0957 1.0
C C38 4 0.4615 0.2023 0.6620 1.0
C C39 4 0.4767 0.7449 0.0599 1.0
C C40 4 0.4945 0.0719 0.6575 1.0
C C41 4 0.4989 0.1359 0.3887 1.0
S S42 4 0.2173 0.6885 0.6098 1.0
N N43 4 0.0266 0.0368 0.1936 1.0
N N44 4 0.4110 0.1067 0.8554 1.0
N N45 4 0.4210 0.5021 0.7925 1.0
N N46 4 0.4846 0.1359 0.9281 1.0
Cl Cl47 4 0.2242 0.2376 0.4624 1.0
O O48 4 0.2384 0.5989 0.6797 1.0
O O49 4 0.3902 0.5808 0.4234 1.0
]
|
[0.285,0.36,0.395,0.332,0.547,0.719,0.493,0.753,0.313,0.317,0.545,0.185,0.29,0.23,0.193,0.527,0.247,0.23,0.211,0.434,1.0,0.852,0.608,0.471,0.467,0.379,0.374,0.334,0.322,0.322,0.312,0.308,0.285,0.278,0.272,0.261,0.257,0.257,0.256,0.25]
|
COD
|
2237733
|
C17H19ClN4Pt
|
data_[H76Pt4C68N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0420]
_cell_length_b [14.5520]
_cell_length_c [11.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19PtC17N4Cl]
_chemical_formula_sum '[H76 Pt4 C68 N16 Cl4]'
_cell_volume [1663.6138]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0483 0.5481 0.4023 1.0
H H1 4 0.1245 0.7019 0.7870 1.0
H H2 4 0.1509 0.1825 0.8164 1.0
H H3 4 0.1783 0.6078 0.7647 1.0
H H4 4 0.2120 0.6359 0.9039 1.0
H H5 4 0.2202 0.0361 0.1692 1.0
H H6 4 0.2592 0.0956 0.0825 1.0
H H7 4 0.2878 0.1333 0.2164 1.0
H H8 4 0.2891 0.0049 0.4369 1.0
H H9 4 0.3125 0.7002 0.4838 1.0
H H10 4 0.3195 0.5997 0.5341 1.0
H H11 4 0.3301 0.2434 0.0961 1.0
H H12 4 0.3537 0.6833 0.6281 1.0
H H13 4 0.3906 0.0783 0.7677 1.0
H H14 4 0.4041 0.1056 0.9003 1.0
H H15 4 0.4054 0.0018 0.8661 1.0
H H16 4 0.4694 0.6825 0.8773 1.0
H H17 4 0.4733 0.5749 0.8815 1.0
H H18 4 0.4990 0.6308 0.0035 1.0
Pt Pt19 4 0.1511 0.6377 0.1322 1.0
C C20 4 0.0108 0.5930 0.7910 1.0
C C21 4 0.0386 0.6042 0.4341 1.0
C C22 4 0.0456 0.1354 0.4316 1.0
C C23 4 0.0825 0.1401 0.0783 1.0
C C24 4 0.0919 0.7405 0.5339 1.0
C C25 4 0.1057 0.0590 0.4083 1.0
C C26 4 0.1229 0.1257 0.7757 1.0
C C27 4 0.1282 0.2085 0.5022 1.0
C C28 4 0.1324 0.5138 0.2018 1.0
C C29 4 0.1434 0.6388 0.8137 1.0
C C30 4 0.2253 0.0975 0.1424 1.0
C C31 4 0.2493 0.0559 0.4529 1.0
C C32 4 0.2742 0.2074 0.5487 1.0
C C33 4 0.2963 0.6623 0.5408 1.0
C C34 4 0.3326 0.1319 0.5228 1.0
C C35 4 0.3667 0.0611 0.8318 1.0
C C36 4 0.4866 0.1298 0.5693 1.0
N N37 4 0.0048 0.5091 0.8352 1.0
N N38 4 0.0498 0.2216 0.0182 1.0
N N39 4 0.1448 0.6681 0.5039 1.0
N N40 4 0.2099 0.0576 0.7712 1.0
Cl Cl41 4 0.4018 0.6403 0.2148 1.0
]
|
[0.286,0.385,0.551,0.587,0.12,0.12,0.503,0.454,0.338,0.662,0.56,0.491,0.199,0.364,0.367,0.425,0.165,0.392,0.217,0.529,1.0,0.555,0.553,0.406,0.379,0.354,0.329,0.309,0.291,0.287,0.281,0.256,0.252,0.245,0.243,0.226,0.226,0.225,0.224,0.224]
|
COD
|
2019702
|
C2H5CuNO6S
|
data_[Cu2H10C4S2N2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [4.8131]
_cell_length_b [7.7870]
_cell_length_c [7.9262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CuH5C2SNO6]
_chemical_formula_sum '[Cu2 H10 C4 S2 N2 O12]'
_cell_volume [282.9622]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0044 0.2841 0.5145 1.0
H H1 2 0.0434 0.9117 0.9384 1.0
H H2 2 0.1845 0.0887 0.1851 1.0
H H3 2 0.2084 0.8123 0.0973 1.0
H H4 2 0.3157 0.1513 0.0320 1.0
H H5 2 0.3522 0.8636 0.9636 1.0
C C6 2 0.3180 0.0570 0.1170 1.0
C C7 2 0.3850 0.5350 0.7620 1.0
S S8 2 0.3739 0.5278 0.3240 1.0
N N9 2 0.2210 0.8960 0.0200 1.0
O O10 2 0.1990 0.6930 0.3290 1.0
O O11 2 0.2080 0.3790 0.3580 1.0
O O12 2 0.2560 0.6800 0.6990 1.0
O O13 2 0.2740 0.3880 0.7270 1.0
O O14 2 0.3400 0.0330 0.5502 1.0
O O15 2 0.3770 0.5160 0.1411 1.0
]
|
[0.334,0.334,0.334,0.13,0.334,0.284,0.284,0.512,0.367,0.496,0.518,0.667,0.512,0.645,0.563,0.667,0.312,0.68,0.682,0.75,1.0,0.94,0.864,0.852,0.826,0.595,0.528,0.489,0.432,0.419,0.396,0.388,0.382,0.379,0.376,0.375,0.374,0.369,0.368,0.366]
|
COD
|
2215786
|
H4Na2O13Si4Ti
|
data_[Na4Ti2Si8H8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P42_12]
_cell_length_a [7.3740]
_cell_length_b [7.3740]
_cell_length_c [10.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [90]
_chemical_formula_structural [Na2TiSi4H4O13]
_chemical_formula_sum '[Na4 Ti2 Si8 H8 O26]'
_cell_volume [582.3113]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1693 1.0
Ti Ti1 2 0.0000 0.5000 0.2231 1.0
Si Si2 8 0.1804 0.7397 0.6438 1.0
H H3 8 0.1480 0.2510 0.0010 1.0
O O4 8 0.0354 0.2502 0.6724 1.0
O O5 8 0.1189 0.7289 0.2635 1.0
O O6 4 0.1476 0.1476 0.0000 1.0
O O7 4 0.2154 0.7846 0.5000 1.0
O O8 2 0.0000 0.5000 0.0654 1.0
]
|
[0.549,0.277,0.382,0.284,0.184,0.388,0.568,0.314,0.314,0.672,0.489,0.228,0.768,0.768,0.619,0.716,0.583,0.794,0.889,0.492,1.0,0.826,0.776,0.774,0.767,0.713,0.581,0.443,0.43,0.408,0.404,0.322,0.299,0.293,0.266,0.239,0.234,0.226,0.211,0.21]
|
COD
|
2206817
|
C23H21NO4
|
data_[H42C46N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9960]
_cell_length_b [10.5420]
_cell_length_c [13.5220]
_cell_angle_alpha [101.4500]
_cell_angle_beta [96.3300]
_cell_angle_gamma [96.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C23NO4]
_chemical_formula_sum '[H42 C46 N2 O8]'
_cell_volume [961.2881]
_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 0.0050 0.3970 0.5940 1.0
H H1 2 0.0537 0.8599 0.9131 1.0
H H2 2 0.0605 0.2925 0.2341 1.0
H H3 2 0.0800 0.5380 0.5790 1.0
H H4 2 0.0967 0.5885 0.2191 1.0
H H5 2 0.1027 0.7859 0.1757 1.0
H H6 2 0.1287 0.1127 0.9563 1.0
H H7 2 0.1333 0.1588 0.4694 1.0
H H8 2 0.1398 0.9256 0.7398 1.0
H H9 2 0.1428 0.1275 0.7006 1.0
H H10 2 0.1692 0.0680 0.3684 1.0
H H11 2 0.1709 0.5172 0.9326 1.0
H H12 2 0.2132 0.0268 0.4728 1.0
H H13 2 0.2525 0.6660 0.9719 1.0
H H14 2 0.2811 0.4582 0.3356 1.0
H H15 2 0.2925 0.9991 0.1621 1.0
H H16 2 0.3598 0.5600 0.0121 1.0
H H17 2 0.4204 0.8655 0.8125 1.0
H H18 2 0.4303 0.2376 0.9710 1.0
H H19 2 0.4668 0.2010 0.5244 1.0
H H20 2 0.4966 0.8911 0.5765 1.0
C C21 2 0.0669 0.1910 0.0933 1.0
C C22 2 0.1359 0.2828 0.1813 1.0
C C23 2 0.1756 0.1749 0.0158 1.0
C C24 2 0.2146 0.6431 0.2275 1.0
C C25 2 0.2154 0.0993 0.4397 1.0
C C26 2 0.2178 0.7614 0.2021 1.0
C C27 2 0.2555 0.9832 0.7520 1.0
C C28 2 0.2574 0.1034 0.7279 1.0
C C29 2 0.2668 0.4590 0.6469 1.0
C C30 2 0.2869 0.5797 0.9540 1.0
C C31 2 0.3144 0.3614 0.1940 1.0
C C32 2 0.3559 0.2501 0.0241 1.0
C C33 2 0.3805 0.4661 0.2906 1.0
C C34 2 0.3862 0.6007 0.2665 1.0
C C35 2 0.3935 0.8481 0.2151 1.0
C C36 2 0.4047 0.9725 0.1899 1.0
C C37 2 0.4136 0.6500 0.5961 1.0
C C38 2 0.4187 0.1683 0.4526 1.0
C C39 2 0.4243 0.3446 0.1129 1.0
C C40 2 0.4245 0.9464 0.7945 1.0
C C41 2 0.4286 0.5459 0.6504 1.0
C C42 2 0.4318 0.1904 0.7441 1.0
C C43 2 0.4448 0.3168 0.7219 1.0
N N44 2 0.0850 0.4661 0.6067 1.0
O O45 2 0.2646 0.6721 0.5493 1.0
O O46 2 0.2670 0.3496 0.6862 1.0
O O47 2 0.4026 0.5735 0.8724 1.0
O O48 2 0.4148 0.2759 0.4006 1.0
]
|
[0.278,0.264,0.143,0.242,0.257,0.193,0.337,0.415,0.535,0.217,0.304,0.442,0.225,0.442,0.15,0.513,0.096,0.316,0.303,0.321,1.0,0.681,0.32,0.319,0.316,0.241,0.141,0.14,0.131,0.131,0.124,0.123,0.12,0.108,0.104,0.103,0.093,0.092,0.09,0.085]
|
COD
|
2018833
|
C21H32N3O7P
|
data_[P4H128C84N12O28]
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 [Pna2_1]
_cell_length_a [8.5970]
_cell_length_b [18.0230]
_cell_length_c [15.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PH32C21N3O7]
_chemical_formula_sum '[P4 H128 C84 N12 O28]'
_cell_volume [2456.1680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0600 0.9780 0.6736 0.057
P P1 4 0.1402 0.9959 0.7498 0.943
H H2 4 0.0043 0.0415 0.9994 0.057
H H3 4 0.0082 0.0899 0.5559 0.057
H H4 4 0.0093 0.3625 0.7951 1.0
H H5 4 0.0119 0.1594 0.6188 0.057
H H6 4 0.0284 0.9672 0.9558 0.057
H H7 4 0.0528 0.9632 0.5854 0.943
H H8 4 0.0606 0.5779 0.3595 1.0
H H9 4 0.0628 0.1338 0.0095 0.943
H H10 4 0.0782 0.6646 0.3787 1.0
H H11 4 0.0784 0.1785 0.7000 0.943
H H12 4 0.0803 0.0361 0.2978 0.057
H H13 4 0.0850 0.4260 0.1340 1.0
H H14 4 0.0860 0.5424 0.0483 1.0
H H15 4 0.0898 0.6380 0.9501 1.0
H H16 4 0.0940 0.4577 0.6590 1.0
H H17 4 0.0950 0.8380 0.7540 0.943
H H18 4 0.1000 0.6950 0.8390 1.0
H H19 4 0.1010 0.0538 0.2148 0.943
H H20 4 0.1043 0.0471 0.8465 0.057
H H21 4 0.1056 0.1751 0.0958 0.943
H H22 4 0.1062 0.6020 0.7226 1.0
H H23 4 0.1330 0.1516 0.7915 0.943
H H24 4 0.1332 0.1932 0.4674 1.0
H H25 4 0.1334 0.9857 0.0349 0.057
H H26 4 0.1362 0.8861 0.6066 0.943
H H27 4 0.1374 0.8482 0.7806 0.057
H H28 4 0.1464 0.6718 0.6643 1.0
H H29 4 0.1526 0.9168 0.9279 0.943
H H30 4 0.1556 0.2619 0.9232 1.0
H H31 4 0.1575 0.9382 0.4037 1.0
H H32 4 0.1615 0.9094 0.9300 0.057
H H33 4 0.1651 0.1104 0.6050 0.057
H H34 4 0.1801 0.8026 0.4332 1.0
H H35 4 0.1807 0.0685 0.0093 0.057
H H36 4 0.1869 0.0979 0.0727 0.943
H H37 4 0.1939 0.4832 0.8709 1.0
H H38 4 0.1960 0.4428 0.3771 0.943
H H39 4 0.2077 0.9886 0.9682 0.057
H H40 4 0.2223 0.9245 0.3104 1.0
H H41 4 0.2294 0.8595 0.1702 1.0
H H42 4 0.2386 0.7613 0.0764 1.0
H H43 4 0.2388 0.9922 0.9532 0.943
H H44 4 0.2427 0.1380 0.7114 0.943
H H45 4 0.2452 0.9930 0.8226 0.057
H H46 4 0.2499 0.2874 0.8412 1.0
C C47 4 0.0075 0.9270 0.7082 0.943
C C48 4 0.0102 0.6265 0.3547 1.0
C C49 4 0.0141 0.5822 0.0535 1.0
C C50 4 0.0175 0.6394 0.9954 1.0
C C51 4 0.0269 0.3583 0.0414 1.0
C C52 4 0.0300 0.9520 0.7828 0.057
C C53 4 0.0383 0.9144 0.6131 0.943
C C54 4 0.0438 0.3101 0.2409 1.0
C C55 4 0.0488 0.2326 0.3638 1.0
C C56 4 0.0510 0.1090 0.6090 0.057
C C57 4 0.0601 0.6412 0.6866 1.0
C C58 4 0.0808 0.1604 0.3181 1.0
C C59 4 0.0852 0.3005 0.5029 1.0
C C60 4 0.0905 0.1267 0.0689 0.943
C C61 4 0.0917 0.2375 0.4442 1.0
C C62 4 0.0922 0.4181 0.6194 1.0
C C63 4 0.0990 0.0370 0.0340 0.057
C C64 4 0.1330 0.9620 0.9320 0.057
C C65 4 0.1347 0.1400 0.7311 0.943
C C66 4 0.1370 0.9950 0.8440 0.057
C C67 4 0.1424 0.3746 0.9021 1.0
C C68 4 0.1910 0.3015 0.5697 1.0
C C69 4 0.1956 0.3596 0.6262 1.0
C C70 4 0.2098 0.9597 0.9062 0.943
C C71 4 0.2242 0.3000 0.8997 1.0
C C72 4 0.2486 0.4355 0.8688 1.0
N N73 4 0.0181 0.3931 0.1177 1.0
N N74 4 0.0213 0.8587 0.7571 0.943
N N75 4 0.0227 0.7113 0.8150 1.0
N N76 4 0.0500 0.8720 0.7910 0.057
O O77 4 0.0050 0.0615 0.6780 0.057
O O78 4 0.0417 0.6983 0.5236 1.0
O O79 4 0.0615 0.0693 0.7172 0.943
O O80 4 0.0660 0.0620 0.1190 0.057
O O81 4 0.1126 0.0002 0.8477 0.943
O O82 4 0.1181 0.3985 0.9895 1.0
O O83 4 0.1746 0.2894 0.2202 1.0
O O84 4 0.1941 0.1219 0.3375 1.0
O O85 4 0.1960 0.4846 0.2261 0.943
O O86 4 0.2210 0.9680 0.6430 0.057
]
|
[0.219,0.238,0.229,0.17,0.444,0.33,0.226,0.38,0.267,0.209,0.341,0.272,0.165,0.249,0.395,0.244,0.338,0.236,0.953,0.512,1.0,0.891,0.871,0.67,0.555,0.531,0.494,0.464,0.44,0.433,0.379,0.362,0.361,0.343,0.34,0.337,0.33,0.321,0.298,0.296]
|
COD
|
2230317
|
C26H21Cl2NO
|
data_[H84C104N4Cl8O4]
loop_
_atom_type_symbol
_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 [12.5040]
_cell_length_b [13.4140]
_cell_length_c [14.7630]
_cell_angle_alpha [102.7360]
_cell_angle_beta [111.6760]
_cell_angle_gamma [104.0660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C26NCl2O]
_chemical_formula_sum '[H84 C104 N4 Cl8 O4]'
_cell_volume [2095.7364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0032 0.3163 0.0993 1.0
H H1 2 0.0225 0.8617 0.1594 1.0
H H2 2 0.0426 0.5874 0.7150 1.0
H H3 2 0.0749 0.7994 0.0904 1.0
H H4 2 0.0845 0.0639 0.2105 1.0
H H5 2 0.0921 0.6446 0.1806 1.0
H H6 2 0.1165 0.2218 0.5180 1.0
H H7 2 0.1169 0.3799 0.8954 1.0
H H8 2 0.1224 0.7849 0.5581 1.0
H H9 2 0.1272 0.4722 0.6470 1.0
H H10 2 0.1316 0.0767 0.7342 1.0
H H11 2 0.1448 0.2196 0.1690 1.0
H H12 2 0.1494 0.9618 0.3385 1.0
H H13 2 0.1714 0.5376 0.3558 1.0
H H14 2 0.1917 0.8991 0.0165 1.0
H H15 2 0.2051 0.7077 0.9737 1.0
H H16 2 0.2115 0.6712 0.4931 1.0
H H17 2 0.2149 0.1167 0.4573 1.0
H H18 2 0.2213 0.4597 0.1348 1.0
H H19 2 0.2259 0.2137 0.0489 1.0
H H20 2 0.2339 0.9742 0.6753 1.0
H H21 2 0.2496 0.0542 0.9738 1.0
H H22 2 0.2517 0.4389 0.5698 1.0
H H23 2 0.2548 0.5758 0.2178 1.0
H H24 2 0.2662 0.5562 0.9734 1.0
H H25 2 0.2750 0.0217 0.3353 1.0
H H26 2 0.2767 0.7955 0.1674 1.0
H H27 2 0.3172 0.5937 0.3974 1.0
H H28 2 0.3440 0.9400 0.5762 1.0
H H29 2 0.3456 0.9247 0.2282 1.0
H H30 2 0.3550 0.3959 0.2293 1.0
H H31 2 0.3554 0.4164 0.8154 1.0
H H32 2 0.3750 0.6679 0.8476 1.0
H H33 2 0.4161 0.3487 0.6906 1.0
H H34 2 0.4249 0.5093 0.3251 1.0
H H35 2 0.4473 0.2674 0.4173 1.0
H H36 2 0.4495 0.8396 0.1506 1.0
H H37 2 0.4594 0.9564 0.7977 1.0
H H38 2 0.4601 0.5993 0.7428 1.0
H H39 2 0.4647 0.1160 0.3133 1.0
H H40 2 0.4811 0.2217 0.9697 1.0
H H41 2 0.4869 0.2238 0.6133 1.0
C C42 2 0.0208 0.6217 0.8994 1.0
C C43 2 0.0320 0.5728 0.1485 1.0
C C44 2 0.0692 0.4830 0.1467 1.0
C C45 2 0.0759 0.6962 0.6429 1.0
C C46 2 0.0763 0.6038 0.6696 1.0
C C47 2 0.0925 0.4418 0.8964 1.0
C C48 2 0.0972 0.8655 0.1493 1.0
C C49 2 0.1144 0.1578 0.6308 1.0
C C50 2 0.1189 0.0617 0.1628 1.0
C C51 2 0.1246 0.7216 0.5764 1.0
C C52 2 0.1268 0.5360 0.6290 1.0
C C53 2 0.1332 0.9655 0.1192 1.0
C C54 2 0.1394 0.1705 0.5490 1.0
C C55 2 0.1447 0.6360 0.9431 1.0
C C56 2 0.1487 0.0846 0.6781 1.0
C C57 2 0.1539 0.1543 0.1377 1.0
C C58 2 0.1765 0.6533 0.5372 1.0
C C59 2 0.1778 0.5582 0.5620 1.0
C C60 2 0.1812 0.5462 0.9425 1.0
C C61 2 0.1819 0.9640 0.0479 1.0
C C62 2 0.1978 0.1079 0.5132 1.0
C C63 2 0.2023 0.1508 0.0668 1.0
C C64 2 0.2042 0.4969 0.1909 1.0
C C65 2 0.2084 0.0232 0.6421 1.0
C C66 2 0.2163 0.0563 0.0222 1.0
C C67 2 0.2251 0.9530 0.3368 1.0
C C68 2 0.2324 0.0316 0.5577 1.0
C C69 2 0.2358 0.4847 0.5296 1.0
C C70 2 0.2489 0.5229 0.3711 1.0
C C71 2 0.2714 0.4696 0.4528 1.0
C C72 2 0.2963 0.9639 0.5247 1.0
C C73 2 0.2974 0.9306 0.4320 1.0
C C74 2 0.3015 0.8552 0.2324 1.0
C C75 2 0.3389 0.3915 0.4499 1.0
C C76 2 0.3581 0.4369 0.2953 1.0
C C77 2 0.3757 0.8642 0.4230 1.0
C C78 2 0.3847 0.3753 0.3697 1.0
C C79 2 0.3863 0.8338 0.3238 1.0
C C80 2 0.3946 0.3642 0.8218 1.0
C C81 2 0.4093 0.7122 0.8159 1.0
C C82 2 0.4100 0.8184 0.8323 1.0
C C83 2 0.4150 0.3263 0.9047 1.0
C C84 2 0.4321 0.3246 0.7485 1.0
C C85 2 0.4404 0.3014 0.3664 1.0
C C86 2 0.4582 0.8835 0.7855 1.0
C C87 2 0.4590 0.6714 0.7530 1.0
C C88 2 0.4704 0.7870 0.3237 1.0
C C89 2 0.4706 0.2491 0.9141 1.0
C C90 2 0.4894 0.7879 0.1581 1.0
C C91 2 0.4922 0.2653 0.2959 1.0
C C92 2 0.4934 0.2497 0.7577 1.0
C C93 2 0.4953 0.1595 0.2793 1.0
N N94 2 0.1919 0.8617 0.2438 1.0
N N95 2 0.2404 0.4516 0.2754 1.0
Cl Cl96 2 0.0161 0.7851 0.6967 1.0
Cl Cl97 2 0.0427 0.2382 0.6772 1.0
Cl Cl98 2 0.3474 0.8711 0.9107 1.0
Cl Cl99 2 0.3710 0.3774 0.9989 1.0
O O100 2 0.3581 0.3434 0.5132 1.0
O O101 2 0.4325 0.8385 0.4955 1.0
]
|
[0.284,0.286,0.18,0.553,0.328,0.212,0.255,0.535,0.46,0.263,0.265,0.583,0.178,0.531,0.264,0.231,0.232,0.278,0.565,0.588,1.0,0.694,0.315,0.179,0.143,0.123,0.115,0.105,0.102,0.097,0.094,0.092,0.091,0.089,0.081,0.08,0.076,0.075,0.067,0.067]
|
COD
|
1549127
|
C33H40N4O9S3
|
data_[H80C66S6N8O18]
loop_
_atom_type_symbol
_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 [10.5058]
_cell_length_b [12.8929]
_cell_length_c [14.0425]
_cell_angle_alpha [80.1870]
_cell_angle_beta [73.2180]
_cell_angle_gamma [89.1880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H40C33S3N4O9]
_chemical_formula_sum '[H80 C66 S6 N8 O18]'
_cell_volume [1793.1703]
_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 0.0065 0.9497 0.7049 1.0
H H1 2 0.0231 0.7431 0.5037 1.0
H H2 2 0.0347 0.3269 0.7817 1.0
H H3 2 0.0427 0.3730 0.6142 1.0
H H4 2 0.0445 0.0491 0.0696 1.0
H H5 2 0.0508 0.4170 0.0935 1.0
H H6 2 0.0735 0.2292 0.0261 1.0
H H7 2 0.0790 0.5450 0.8750 1.0
H H8 2 0.1211 0.8999 0.6294 1.0
H H9 2 0.1258 0.8996 0.7401 1.0
H H10 2 0.1376 0.8773 0.0913 1.0
H H11 2 0.1380 0.5516 0.4285 1.0
H H12 2 0.1468 0.0829 0.7862 1.0
H H13 2 0.1489 0.6372 0.0942 1.0
H H14 2 0.1612 0.3157 0.2003 1.0
H H15 2 0.1622 0.2485 0.3613 1.0
H H16 2 0.1910 0.8661 0.9773 1.0
H H17 2 0.2102 0.6642 0.5328 1.0
H H18 2 0.2298 0.8329 0.3290 1.0
H H19 2 0.2306 0.0397 0.5020 1.0
H H20 2 0.2430 0.5121 0.7310 1.0
H H21 2 0.2431 0.9947 0.2183 1.0
H H22 2 0.2635 0.2415 0.7338 1.0
H H23 2 0.2860 0.6140 0.7340 1.0
H H24 2 0.2899 0.8645 0.0424 1.0
H H25 2 0.2993 0.8294 0.4143 1.0
H H26 2 0.3170 0.5770 0.6426 1.0
H H27 2 0.3298 0.1627 0.1480 1.0
H H28 2 0.3420 0.4814 0.3823 1.0
H H29 2 0.3508 0.1979 0.4478 1.0
H H30 2 0.3550 0.4892 0.0910 1.0
H H31 2 0.3746 0.7925 0.3127 1.0
H H32 2 0.3770 0.5990 0.0523 1.0
H H33 2 0.3978 0.8850 0.7022 1.0
H H34 2 0.3980 0.4519 0.2870 1.0
H H35 2 0.4223 0.0146 0.9232 1.0
H H36 2 0.4300 0.5497 0.3070 1.0
H H37 2 0.4393 0.5570 0.1200 1.0
H H38 2 0.4550 0.1942 0.8802 1.0
H H39 2 0.4886 0.0535 0.6341 1.0
C C40 2 0.0239 0.7151 0.5691 1.0
C C41 2 0.0259 0.6320 0.7660 1.0
C C42 2 0.0328 0.6145 0.3355 1.0
C C43 2 0.0372 0.6410 0.2357 1.0
C C44 2 0.0857 0.3202 0.2538 1.0
C C45 2 0.0864 0.2798 0.3501 1.0
C C46 2 0.1004 0.9387 0.6843 1.0
C C47 2 0.1277 0.0782 0.0310 1.0
C C48 2 0.1349 0.6680 0.5866 1.0
C C49 2 0.1352 0.6265 0.6832 1.0
C C50 2 0.1407 0.5694 0.3609 1.0
C C51 2 0.1446 0.1864 0.0052 1.0
C C52 2 0.1471 0.6203 0.1617 1.0
C C53 2 0.1758 0.0445 0.6501 1.0
C C54 2 0.1873 0.1058 0.7177 1.0
C C55 2 0.2103 0.8944 0.0308 1.0
C C56 2 0.2301 0.0125 0.0014 1.0
C C57 2 0.2375 0.0803 0.5492 1.0
C C58 2 0.2523 0.5505 0.2871 1.0
C C59 2 0.2542 0.5750 0.1868 1.0
C C60 2 0.2576 0.2008 0.6864 1.0
C C61 2 0.2675 0.2307 0.9483 1.0
C C62 2 0.3094 0.1753 0.5163 1.0
C C63 2 0.3130 0.8417 0.3426 1.0
C C64 2 0.3162 0.0186 0.2342 1.0
C C65 2 0.3193 0.2359 0.5854 1.0
C C66 2 0.3517 0.0576 0.9445 1.0
C C67 2 0.3677 0.1197 0.1919 1.0
C C68 2 0.3691 0.9535 0.2980 1.0
C C69 2 0.3715 0.1654 0.9183 1.0
C C70 2 0.4702 0.9086 0.7192 1.0
C C71 2 0.4748 0.9901 0.3215 1.0
C C72 2 0.4757 0.1559 0.2154 1.0
S S73 2 0.2877 0.3681 0.9160 1.0
S S74 2 0.4034 0.3598 0.5454 1.0
S S75 2 0.4591 0.7157 0.8374 1.0
N N76 2 0.0271 0.5957 0.8641 1.0
N N77 2 0.2553 0.5768 0.6989 1.0
N N78 2 0.3655 0.5040 0.3171 1.0
N N79 2 0.3660 0.5504 0.1052 1.0
O O80 2 0.1864 0.4019 0.8679 1.0
O O81 2 0.2700 0.4084 0.0086 1.0
O O82 2 0.3046 0.4338 0.5245 1.0
O O83 2 0.3438 0.7040 0.8061 1.0
O O84 2 0.4204 0.3910 0.8477 1.0
O O85 2 0.4293 0.7082 0.9445 1.0
O O86 2 0.4368 0.3538 0.2004 1.0
O O87 2 0.4465 0.3811 0.6284 1.0
O O88 2 0.4923 0.6476 0.5452 1.0
]
|
[0.204,0.206,0.216,0.223,0.312,0.26,0.327,0.251,0.266,0.255,0.233,0.312,0.296,0.489,0.209,0.352,0.448,0.241,0.329,0.351,1.0,0.82,0.624,0.613,0.594,0.593,0.593,0.499,0.45,0.415,0.403,0.347,0.33,0.298,0.291,0.285,0.283,0.279,0.273,0.271]
|
COD
|
2210436
|
C19H23NO8S
|
data_[H92C76S4N4O32]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [11.5150]
_cell_length_b [11.7650]
_cell_length_c [14.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H23C19SNO8]
_chemical_formula_sum '[H92 C76 S4 N4 O32]'
_cell_volume [2000.7243]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0194 0.4061 1.0
H H1 4 0.0366 0.0377 0.7196 1.0
H H2 4 0.0550 0.1489 0.0619 1.0
H H3 4 0.0666 0.1986 0.2350 1.0
H H4 4 0.0974 0.3711 0.6364 1.0
H H5 4 0.0998 0.3085 0.4333 1.0
H H6 4 0.1010 0.1126 0.8013 1.0
H H7 4 0.1158 0.2317 0.5228 1.0
H H8 4 0.1243 0.0753 0.3448 1.0
H H9 4 0.1729 0.4730 0.2223 1.0
H H10 4 0.2193 0.2405 0.4606 1.0
H H11 4 0.2658 0.3333 0.8565 1.0
H H12 4 0.3201 0.0319 0.7727 1.0
H H13 4 0.3275 0.4251 0.4573 1.0
H H14 4 0.3313 0.2220 0.7270 1.0
H H15 4 0.3496 0.1798 0.9400 1.0
H H16 4 0.3964 0.1211 0.3549 1.0
H H17 4 0.4061 0.4207 0.0432 1.0
H H18 4 0.4222 0.1750 0.6624 1.0
H H19 4 0.4264 0.0119 0.2216 1.0
H H20 4 0.4401 0.0118 0.4141 1.0
H H21 4 0.4570 0.3678 0.6825 1.0
H H22 4 0.4721 0.1965 0.4796 1.0
C C23 4 0.0348 0.0603 0.7835 1.0
C C24 4 0.0446 0.0431 0.3436 1.0
C C25 4 0.0477 0.2772 0.9705 1.0
C C26 4 0.0970 0.1864 0.0195 1.0
C C27 4 0.1095 0.3304 0.9075 1.0
C C28 4 0.1557 0.2820 0.4840 1.0
C C29 4 0.1601 0.4137 0.6173 1.0
C C30 4 0.2048 0.4943 0.1689 1.0
C C31 4 0.2051 0.3826 0.5383 1.0
C C32 4 0.2077 0.1502 0.0067 1.0
C C33 4 0.2226 0.2947 0.8977 1.0
C C34 4 0.2726 0.2044 0.9468 1.0
C C35 4 0.2964 0.4452 0.5113 1.0
C C36 4 0.2973 0.4344 0.1402 1.0
C C37 4 0.3432 0.4631 0.0621 1.0
C C38 4 0.4061 0.0228 0.7782 1.0
C C39 4 0.4152 0.2078 0.7227 1.0
C C40 4 0.4463 0.0525 0.3567 1.0
C C41 4 0.4820 0.3169 0.7343 1.0
S S42 4 0.3581 0.3216 0.2077 1.0
N N43 4 0.2545 0.0501 0.0564 1.0
O O44 4 0.0656 0.4154 0.8522 1.0
O O45 4 0.1924 0.0001 0.1053 1.0
O O46 4 0.2679 0.2596 0.2435 1.0
O O47 4 0.3541 0.0190 0.0473 1.0
O O48 4 0.4242 0.3834 0.2936 1.0
O O49 4 0.4408 0.2637 0.1611 1.0
O O50 4 0.4608 0.1305 0.7913 1.0
O O51 4 0.4622 0.3710 0.8165 1.0
]
|
[0.265,0.364,0.389,0.379,0.346,0.328,0.344,0.3,0.363,0.64,0.703,0.281,0.346,0.747,0.391,0.401,0.763,0.286,0.286,0.498,1.0,0.627,0.611,0.39,0.38,0.311,0.303,0.299,0.297,0.274,0.272,0.197,0.141,0.125,0.119,0.117,0.116,0.115,0.11,0.109]
|
COD
|
2022761
|
C22H26N4O
|
data_[H208C176N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1588]
_cell_length_b [7.0910]
_cell_length_c [32.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H26C22N4O]
_chemical_formula_sum '[H208 C176 N32 O8]'
_cell_volume [3822.5595]
_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 0.0094 0.0427 0.5425 1.0
H H1 8 0.0209 0.2297 0.5710 1.0
H H2 8 0.0274 0.0968 0.6630 1.0
H H3 8 0.0336 0.4369 0.4543 1.0
H H4 8 0.0411 0.0713 0.9215 1.0
H H5 8 0.0600 0.2870 0.9980 1.0
H H6 8 0.0666 0.4076 0.2430 1.0
H H7 8 0.0739 0.1708 0.1180 1.0
H H8 8 0.0755 0.1378 0.7981 1.0
H H9 8 0.0833 0.1816 0.7051 1.0
H H10 8 0.1033 0.2007 0.4984 1.0
H H11 8 0.1042 0.3560 0.4340 1.0
H H12 8 0.1061 0.2125 0.6599 1.0
H H13 8 0.1135 0.3977 0.5232 1.0
H H14 8 0.1232 0.1364 0.9883 1.0
H H15 8 0.1362 0.2261 0.8381 1.0
H H16 8 0.1373 0.2227 0.2035 1.0
H H17 8 0.1407 0.2888 0.7909 1.0
H H18 8 0.1670 0.0487 0.5959 1.0
H H19 8 0.1807 0.0534 0.9396 1.0
H H20 8 0.1845 0.3177 0.5031 1.0
H H21 8 0.2069 0.2091 0.3521 1.0
H H22 8 0.2112 0.4908 0.5900 1.0
H H23 8 0.2230 0.3843 0.4323 1.0
H H24 8 0.2235 0.4771 0.6878 1.0
H H25 8 0.2407 0.9725 0.7378 1.0
C C26 8 0.0149 0.3802 0.6688 1.0
C C27 8 0.0177 0.1353 0.9429 1.0
C C28 8 0.0261 0.4622 0.1465 1.0
C C29 8 0.0366 0.3289 0.3502 1.0
C C30 8 0.0619 0.2027 0.6747 1.0
C C31 8 0.0834 0.2320 0.9752 1.0
C C32 8 0.0923 0.4299 0.4580 1.0
C C33 8 0.1048 0.2517 0.8095 1.0
C C34 8 0.1077 0.2733 0.1148 1.0
C C35 8 0.1090 0.3289 0.2571 1.0
C C36 8 0.1264 0.3274 0.4993 1.0
C C37 8 0.1295 0.3224 0.3013 1.0
C C38 8 0.1510 0.7809 0.7337 1.0
C C39 8 0.1764 0.2379 0.0961 1.0
C C40 8 0.1888 0.3429 0.9394 1.0
C C41 8 0.1923 0.2105 0.3219 1.0
C C42 8 0.1982 0.0523 0.0889 1.0
C C43 8 0.2111 0.1553 0.9322 1.0
C C44 8 0.2128 0.1039 0.2541 1.0
C C45 8 0.2241 0.3818 0.0852 1.0
C C46 8 0.2337 0.1006 0.2982 1.0
C C47 8 0.2363 0.4880 0.9281 1.0
N N48 8 0.0481 0.4049 0.8113 1.0
N N49 8 0.0843 0.4225 0.3265 1.0
N N50 8 0.0911 0.4391 0.1270 1.0
N N51 8 0.1236 0.3803 0.9565 1.0
O O52 8 0.0495 0.1660 0.3633 1.0
]
|
[0.345,0.251,0.204,0.38,0.573,0.151,0.863,0.423,0.452,0.227,0.652,0.151,0.576,0.251,0.757,0.777,0.427,0.882,0.76,0.23,1.0,0.324,0.186,0.157,0.14,0.119,0.114,0.111,0.11,0.106,0.106,0.097,0.091,0.09,0.089,0.087,0.086,0.078,0.072,0.067]
|
COD
|
2201776
|
C20H24ClN3O2
|
data_[H96C80N12Cl4O8]
loop_
_atom_type_symbol
_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 [15.4030]
_cell_length_b [7.3835]
_cell_length_c [16.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H24C20N3ClO2]
_chemical_formula_sum '[H96 C80 N12 Cl4 O8]'
_cell_volume [1849.9304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0005 0.5195 0.6696 0.838
H H1 2 0.0011 0.6769 0.8185 0.219
H H2 2 0.0016 0.2709 0.6755 0.162
H H3 2 0.0033 0.4287 0.8231 0.781
H H4 2 0.0071 0.0656 0.8078 1.0
H H5 2 0.0090 0.3892 0.3017 1.0
H H6 2 0.0310 0.9713 0.1908 0.219
H H7 2 0.0319 0.1302 0.1940 0.781
H H8 2 0.0352 0.3184 0.6881 0.838
H H9 2 0.0354 0.4752 0.6840 0.162
H H10 2 0.0931 0.6920 0.3549 0.838
H H11 2 0.0938 0.0931 0.3491 0.162
H H12 2 0.0954 0.7571 0.8504 0.781
H H13 2 0.0996 0.3568 0.8453 0.219
H H14 2 0.1176 0.8550 0.2958 0.838
H H15 2 0.1199 0.9191 0.2978 0.162
H H16 2 0.1217 0.5952 0.7915 0.781
H H17 2 0.1255 0.5306 0.7939 0.219
H H18 2 0.1425 0.8993 0.7011 1.0
H H19 2 0.1458 0.5544 0.1955 1.0
H H20 2 0.1690 0.0303 0.4046 0.838
H H21 2 0.1717 0.4213 0.9002 0.781
H H22 2 0.1788 0.7820 0.4046 0.162
H H23 2 0.1803 0.6702 0.8996 0.219
H H24 2 0.1841 0.4658 0.6462 1.0
H H25 2 0.1847 0.1369 0.1507 1.0
H H26 2 0.1972 0.9272 0.1283 1.0
H H27 2 0.2044 0.9889 0.4213 0.162
H H28 2 0.2074 0.2647 0.6172 1.0
H H29 2 0.2075 0.4647 0.9169 0.219
H H30 2 0.2100 0.8331 0.4198 0.838
H H31 2 0.2123 0.6189 0.9147 0.781
H H32 2 0.2190 0.9075 0.5808 1.0
H H33 2 0.2211 0.5496 0.0754 1.0
H H34 2 0.2639 0.5962 0.5456 1.0
H H35 2 0.2721 0.2309 0.0490 1.0
H H36 2 0.2732 0.8720 0.9826 1.0
H H37 2 0.2900 0.6883 0.2804 1.0
H H38 2 0.2908 0.2488 0.4725 1.0
H H39 2 0.3001 0.2594 0.7701 1.0
H H40 2 0.3230 0.0628 0.0899 1.0
H H41 2 0.3249 0.4393 0.5836 1.0
H H42 2 0.3428 0.5974 0.4181 1.0
H H43 2 0.3454 0.6900 0.1994 1.0
H H44 2 0.3529 0.1879 0.9173 1.0
H H45 2 0.3650 0.2322 0.6969 1.0
H H46 2 0.3784 0.6870 0.8932 1.0
H H47 2 0.3820 0.9110 0.6640 1.0
H H48 2 0.3897 0.6123 0.7453 1.0
H H49 2 0.3906 0.7434 0.2864 1.0
H H50 2 0.3940 0.3930 0.1550 1.0
H H51 2 0.4023 0.2893 0.7864 1.0
H H52 2 0.4052 0.0355 0.9684 1.0
H H53 2 0.4059 0.1178 0.3739 1.0
H H54 2 0.4061 0.4550 0.4640 1.0
H H55 2 0.4253 0.0844 0.2235 1.0
H H56 2 0.4570 0.2190 0.5900 1.0
H H57 2 0.4580 0.7970 0.0890 1.0
H H58 2 0.4730 0.8640 0.4330 1.0
H H59 2 0.4840 0.4180 0.9310 1.0
C C60 2 0.0018 0.8927 0.3500 1.0
C C61 2 0.0052 0.5549 0.8437 1.0
C C62 2 0.0207 0.0676 0.9340 1.0
C C63 2 0.0212 0.8905 0.6486 1.0
C C64 2 0.0234 0.5638 0.1427 1.0
C C65 2 0.0239 0.3858 0.4282 1.0
C C66 2 0.0243 0.8864 0.5014 1.0
C C67 2 0.0273 0.5641 0.9956 1.0
C C68 2 0.0937 0.8256 0.3497 0.838
C C69 2 0.0951 0.9590 0.3499 0.162
C C70 2 0.0969 0.6236 0.8451 0.781
C C71 2 0.1000 0.4910 0.8456 0.219
C C72 2 0.1104 0.0630 0.9637 1.0
C C73 2 0.1106 0.0575 0.0490 1.0
C C74 2 0.1111 0.8970 0.6496 1.0
C C75 2 0.1142 0.8938 0.5000 1.0
C C76 2 0.1142 0.5571 0.1441 1.0
C C77 2 0.1149 0.3862 0.5432 1.0
C C78 2 0.1150 0.3879 0.4577 1.0
C C79 2 0.1175 0.5579 0.9950 1.0
C C80 2 0.1551 0.9028 0.4175 1.0
C C81 2 0.1574 0.9005 0.5773 1.0
C C82 2 0.1575 0.5488 0.9128 1.0
C C83 2 0.1594 0.5542 0.0718 1.0
C C84 2 0.1898 0.0490 0.9192 1.0
C C85 2 0.1904 0.0503 0.1048 1.0
C C86 2 0.1930 0.3946 0.4136 1.0
C C87 2 0.1939 0.3889 0.5977 1.0
C C88 2 0.2703 0.0980 0.0569 1.0
C C89 2 0.2703 0.4633 0.5511 1.0
C C90 2 0.2719 0.0058 0.9731 1.0
C C91 2 0.2775 0.3805 0.4651 1.0
C C92 2 0.3473 0.6649 0.2586 1.0
C C93 2 0.3547 0.0569 0.9301 1.0
C C94 2 0.3547 0.4666 0.4258 1.0
C C95 2 0.3580 0.2176 0.7561 1.0
C C96 2 0.3681 0.0245 0.7784 1.0
C C97 2 0.3711 0.4736 0.2729 1.0
C C98 2 0.3768 0.7704 0.8487 1.0
C C99 2 0.3831 0.7295 0.7682 1.0
C C100 2 0.3988 0.2096 0.3333 1.0
C C101 2 0.4092 0.1918 0.2511 1.0
N N102 2 0.0280 0.0615 0.0736 1.0
N N103 2 0.0315 0.3830 0.5676 1.0
N N104 2 0.3675 0.9567 0.8543 1.0
N N105 2 0.3759 0.3878 0.3457 1.0
N N106 2 0.3781 0.8900 0.7262 1.0
N N107 2 0.3923 0.3540 0.2159 1.0
Cl Cl108 2 0.3940 0.9551 0.5397 1.0
Cl Cl109 2 0.4042 0.5239 0.0400 1.0
O O110 2 0.1911 0.0650 0.8443 1.0
O O111 2 0.1930 0.4058 0.3377 1.0
O O112 2 0.4839 0.8951 0.1126 1.0
O O113 2 0.4945 0.3102 0.6053 1.0
]
|
[0.139,0.128,0.128,0.699,0.548,0.261,0.172,0.477,0.416,0.278,0.415,0.556,0.196,0.556,0.193,0.193,0.586,0.584,0.908,0.606,1.0,0.814,0.792,0.4,0.387,0.34,0.308,0.305,0.289,0.283,0.282,0.28,0.269,0.26,0.259,0.222,0.213,0.211,0.21,0.209]
|
COD
|
2019722
|
C14H18N4O3
|
data_[H72C56N16O12]
loop_
_atom_type_symbol
_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 [5.0104]
_cell_length_b [13.0418]
_cell_length_c [20.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C14N4O3]
_chemical_formula_sum '[H72 C56 N16 O12]'
_cell_volume [1363.1544]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0214 0.2576 0.9661 1.0
H H1 4 0.0891 0.5698 0.4109 1.0
H H2 4 0.1011 0.5890 0.9373 1.0
H H3 4 0.1066 0.6389 0.8335 1.0
H H4 4 0.1072 0.4070 0.0688 1.0
H H5 4 0.1094 0.5373 0.4847 1.0
H H6 4 0.1097 0.7590 0.1472 1.0
H H7 4 0.1113 0.0689 0.4456 1.0
H H8 4 0.1128 0.7321 0.9884 1.0
H H9 4 0.1277 0.9050 0.7183 1.0
H H10 4 0.1443 0.4381 0.5823 1.0
H H11 4 0.1466 0.8841 0.0438 1.0
H H12 4 0.1530 0.7528 0.8616 1.0
H H13 4 0.1833 0.9006 0.5772 1.0
H H14 4 0.1913 0.0727 0.3680 1.0
H H15 4 0.2135 0.4449 0.2404 1.0
H H16 4 0.2242 0.4343 0.6599 1.0
H H17 4 0.2258 0.1728 0.9554 1.0
C C18 4 0.0010 0.0311 0.0544 1.0
C C19 4 0.0037 0.8849 0.3344 1.0
C C20 4 0.0103 0.8197 0.1641 1.0
C C21 4 0.0135 0.8504 0.7059 1.0
C C22 4 0.0193 0.9195 0.0733 1.0
C C23 4 0.0644 0.0490 0.4012 1.0
C C24 4 0.0696 0.4469 0.1087 1.0
C C25 4 0.0853 0.3958 0.2269 1.0
C C26 4 0.1361 0.2466 0.8769 1.0
C C27 4 0.1955 0.8031 0.3328 1.0
C C28 4 0.2115 0.7677 0.2694 1.0
C C29 4 0.2242 0.5446 0.1160 1.0
C C30 4 0.2243 0.6820 0.8605 1.0
C C31 4 0.2496 0.3623 0.4282 1.0
N N32 4 0.0206 0.8242 0.6433 1.0
N N33 4 0.0385 0.8247 0.2330 1.0
N N34 4 0.1267 0.2229 0.9402 1.0
N N35 4 0.1335 0.3091 0.7479 1.0
O O36 4 0.1199 0.9122 0.1376 1.0
O O37 4 0.2328 0.2859 0.4775 1.0
O O38 4 0.2444 0.9246 0.5428 1.0
]
|
[0.248,0.266,0.482,0.287,0.329,0.246,0.253,0.158,0.178,0.202,0.151,0.231,0.254,0.295,0.386,0.627,0.438,0.485,0.39,0.456,1.0,0.723,0.418,0.311,0.308,0.294,0.277,0.251,0.235,0.208,0.197,0.197,0.177,0.175,0.174,0.149,0.147,0.145,0.141,0.141]
|
COD
|
2231690
|
C26H31NO6S
|
data_[H124C104S4N4O24]
loop_
_atom_type_symbol
_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 [13.5232]
_cell_length_b [16.8402]
_cell_length_c [12.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31C26SNO6]
_chemical_formula_sum '[H124 C104 S4 N4 O24]'
_cell_volume [2480.6677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0085 0.5114 0.7116 1.0
H H1 4 0.0088 0.6492 0.6562 1.0
H H2 4 0.0331 0.7401 0.5291 1.0
H H3 4 0.0428 0.1783 0.3102 1.0
H H4 4 0.0646 0.0663 0.4118 1.0
H H5 4 0.0724 0.0514 0.1737 1.0
H H6 4 0.1355 0.7080 0.4272 1.0
H H7 4 0.1410 0.0328 0.6167 1.0
H H8 4 0.1429 0.1795 0.5804 1.0
H H9 4 0.1445 0.1603 0.2833 1.0
H H10 4 0.1543 0.2326 0.9438 1.0
H H11 4 0.1896 0.0596 0.8226 1.0
H H12 4 0.1929 0.0065 0.0831 1.0
H H13 4 0.2166 0.5840 0.4560 1.0
H H14 4 0.2344 0.7476 0.7560 1.0
H H15 4 0.2616 0.2264 0.4496 1.0
H H16 4 0.2721 0.1924 0.6357 1.0
H H17 4 0.3128 0.0976 0.0175 1.0
H H18 4 0.3207 0.5503 0.1060 1.0
H H19 4 0.3249 0.7088 0.3717 1.0
H H20 4 0.3603 0.1771 0.2062 0.4
H H21 4 0.3736 0.6925 0.7178 1.0
H H22 4 0.3870 0.6669 0.8475 1.0
H H23 4 0.3921 0.2124 0.3369 0.4
H H24 4 0.3934 0.2123 0.3150 0.6
H H25 4 0.3944 0.0957 0.2260 0.6
H H26 4 0.4331 0.0598 0.7215 1.0
H H27 4 0.4438 0.5982 0.5812 1.0
H H28 4 0.4439 0.1722 0.4449 0.6
H H29 4 0.4442 0.0557 0.3018 0.4
H H30 4 0.4537 0.0545 0.3549 0.6
H H31 4 0.4589 0.0919 0.4278 0.4
H H32 4 0.4624 0.7339 0.8362 1.0
H H33 4 0.4850 0.1883 0.2997 0.4
H H34 4 0.4853 0.6795 0.1274 0.6
H H35 4 0.4952 0.1157 0.0662 1.0
C C36 4 0.0512 0.6356 0.6164 1.0
C C37 4 0.0654 0.6901 0.5397 1.0
C C38 4 0.0793 0.0002 0.2130 1.0
C C39 4 0.0992 0.5613 0.6346 1.0
C C40 4 0.1195 0.1616 0.3466 1.0
C C41 4 0.1265 0.6713 0.4791 1.0
C C42 4 0.1336 0.0797 0.4084 1.0
C C43 4 0.1604 0.5433 0.5728 1.0
C C44 4 0.1659 0.0090 0.3493 1.0
C C45 4 0.1745 0.5974 0.4963 1.0
C C46 4 0.1911 0.2170 0.4504 1.0
C C47 4 0.2069 0.1737 0.5649 1.0
C C48 4 0.2155 0.0333 0.6223 1.0
C C49 4 0.2302 0.6126 0.1748 1.0
C C50 4 0.2435 0.5502 0.0919 1.0
C C51 4 0.2635 0.0671 0.8413 1.0
C C52 4 0.2851 0.0171 0.3678 1.0
C C53 4 0.2980 0.0555 0.7515 1.0
C C54 4 0.3078 0.7291 0.2907 1.0
C C55 4 0.3373 0.0898 0.9581 1.0
C C56 4 0.3898 0.7108 0.7988 1.0
C C57 4 0.4011 0.0955 0.3087 0.6
C C58 4 0.4084 0.0672 0.7808 1.0
C C59 4 0.4129 0.1751 0.2913 0.4
C C60 4 0.4149 0.0937 0.3395 0.4
C C61 4 0.4416 0.1711 0.3650 0.6
C C62 4 0.4456 0.1008 0.9869 1.0
C C63 4 0.4821 0.0901 0.8991 1.0
S S64 4 0.1574 0.5786 0.9342 1.0
N N65 4 0.2202 0.0913 0.5346 1.0
O O66 4 0.0448 0.5832 0.9151 1.0
O O67 4 0.1568 0.6131 0.2036 1.0
O O68 4 0.2040 0.6476 0.9072 1.0
O O69 4 0.2953 0.0774 0.3041 1.0
O O70 4 0.3121 0.6651 0.2118 1.0
O O71 4 0.3599 0.5244 0.9323 1.0
]
|
[0.297,0.367,0.148,0.163,0.172,0.24,0.249,0.253,0.341,0.508,0.384,0.1,0.476,0.272,0.328,0.3,0.56,0.229,0.572,0.651,1.0,0.957,0.802,0.802,0.786,0.587,0.55,0.47,0.406,0.395,0.388,0.359,0.351,0.283,0.275,0.268,0.246,0.212,0.199,0.192]
|
COD
|
2217344
|
C39H32AgBN6P
|
data_[Ag2B2P2H64C78N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2950]
_cell_length_b [12.6644]
_cell_length_c [13.9555]
_cell_angle_alpha [87.0030]
_cell_angle_beta [77.9660]
_cell_angle_gamma [79.9030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgBPH32(C13N2)3]
_chemical_formula_sum '[Ag2 B2 P2 H64 C78 N12]'
_cell_volume [1751.7378]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.4637 0.6928 0.8180 1.0
B B1 2 0.2694 0.4071 0.3436 1.0
P P2 2 0.2824 0.8070 0.9087 1.0
H H3 2 0.0034 0.1496 0.9900 1.0
H H4 2 0.0047 0.2636 0.2973 1.0
H H5 2 0.0093 0.4637 0.6575 1.0
H H6 2 0.0101 0.8080 0.3856 1.0
H H7 2 0.0709 0.5832 0.0010 1.0
H H8 2 0.0747 0.3261 0.5151 1.0
H H9 2 0.0860 0.0142 0.5898 1.0
H H10 2 0.1232 0.3333 0.9011 1.0
H H11 2 0.1512 0.9871 0.8048 1.0
H H12 2 0.1517 0.9376 0.2408 1.0
H H13 2 0.1545 0.9484 0.0749 1.0
H H14 2 0.1655 0.3584 0.7344 1.0
H H15 2 0.1895 0.4376 0.3916 1.0
H H16 2 0.1973 0.7414 0.7486 1.0
H H17 2 0.2023 0.6391 0.4368 1.0
H H18 2 0.2033 0.1587 0.0360 1.0
H H19 2 0.2043 0.1516 0.7461 1.0
H H20 2 0.2053 0.2098 0.1917 1.0
H H21 2 0.2373 0.7444 0.5558 1.0
H H22 2 0.2411 0.5663 0.5240 1.0
H H23 2 0.2615 0.7861 0.3072 1.0
H H24 2 0.2759 0.9651 0.4740 1.0
H H25 2 0.3241 0.4386 0.0183 1.0
H H26 2 0.3245 0.4971 0.7101 1.0
H H27 2 0.3739 0.6458 0.2090 1.0
H H28 2 0.3785 0.3108 0.5828 1.0
H H29 2 0.3793 0.6558 0.0435 1.0
H H30 2 0.3813 0.2130 0.7865 1.0
H H31 2 0.4489 0.7874 0.5226 1.0
H H32 2 0.4578 0.0614 0.3163 1.0
H H33 2 0.4670 0.9396 0.9338 1.0
H H34 2 0.4865 0.8929 0.1199 1.0
C C35 2 0.0024 0.1724 0.0525 1.0
C C36 2 0.0051 0.2400 0.2353 1.0
C C37 2 0.0077 0.5453 0.2747 1.0
C C38 2 0.0558 0.5735 0.0687 1.0
C C39 2 0.0592 0.3777 0.8726 1.0
C C40 2 0.0650 0.1745 0.5643 1.0
C C41 2 0.0845 0.3920 0.7716 1.0
C C42 2 0.1149 0.2547 0.5059 1.0
C C43 2 0.1166 0.7634 0.7923 1.0
C C44 2 0.1187 0.7991 0.8834 1.0
C C45 2 0.1224 0.1773 0.0804 1.0
C C46 2 0.1241 0.2093 0.1726 1.0
C C47 2 0.1246 0.0667 0.5503 1.0
C C48 2 0.1275 0.4957 0.2164 1.0
C C49 2 0.1512 0.5077 0.1145 1.0
C C50 2 0.1973 0.8808 0.2007 1.0
C C51 2 0.1992 0.8872 0.1014 1.0
C C52 2 0.2260 0.0098 0.8192 1.0
C C53 2 0.2271 0.2253 0.4330 1.0
C C54 2 0.2358 0.0368 0.4815 1.0
C C55 2 0.2568 0.1094 0.7852 1.0
C C56 2 0.2629 0.7904 0.2403 1.0
C C57 2 0.2676 0.8030 0.0407 1.0
C C58 2 0.2746 0.6139 0.4715 1.0
C C59 2 0.2798 0.4467 0.0834 1.0
C C60 2 0.2899 0.1182 0.4206 1.0
C C61 2 0.3049 0.9449 0.8736 1.0
C C62 2 0.3053 0.7019 0.5129 1.0
C C63 2 0.3300 0.7069 0.1818 1.0
C C64 2 0.3329 0.7129 0.0828 1.0
C C65 2 0.3624 0.1457 0.8083 1.0
C C66 2 0.3818 0.5543 0.4065 1.0
C C67 2 0.3972 0.1213 0.3422 1.0
C C68 2 0.4127 0.9823 0.8963 1.0
C C69 2 0.4152 0.4946 0.6823 1.0
C C70 2 0.4333 0.7283 0.4925 1.0
C C71 2 0.4409 0.0826 0.8639 1.0
C C72 2 0.4641 0.3292 0.5697 1.0
C C73 2 0.4908 0.4181 0.6143 1.0
N N74 2 0.2373 0.4314 0.2417 1.0
N N75 2 0.2975 0.2864 0.3647 1.0
N N76 2 0.3291 0.4027 0.1585 1.0
N N77 2 0.3838 0.4650 0.3539 1.0
N N78 2 0.4019 0.2209 0.3090 1.0
N N79 2 0.4898 0.5627 0.7017 1.0
]
|
[0.241,0.217,0.271,0.221,0.264,0.195,0.281,0.286,0.259,0.283,0.201,0.308,0.145,0.157,0.165,0.327,0.284,0.33,0.222,0.326,1.0,0.889,0.823,0.823,0.794,0.781,0.77,0.721,0.628,0.592,0.546,0.494,0.475,0.428,0.405,0.399,0.395,0.389,0.382,0.38]
|
COD
|
2214230
|
C9H8N2O2Zn
|
data_[Zn4H32C36N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8177]
_cell_length_b [9.8371]
_cell_length_c [8.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C9(NO)2]
_chemical_formula_sum '[Zn4 H32 C36 N8 O8]'
_cell_volume [927.2445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3548 0.7269 0.6571 1.0
H H1 4 0.0316 0.5923 0.3233 1.0
H H2 4 0.0760 0.6598 0.4835 1.0
H H3 4 0.0798 0.1062 0.4837 1.0
H H4 4 0.1231 0.5141 0.4489 1.0
H H5 4 0.1561 0.5581 0.8358 1.0
H H6 4 0.1994 0.2070 0.0721 1.0
H H7 4 0.3977 0.1769 0.0111 1.0
H H8 4 0.4295 0.0145 0.7830 1.0
C C9 4 0.1003 0.6018 0.4057 1.0
C C10 4 0.1599 0.1151 0.4590 1.0
C C11 4 0.2047 0.0167 0.3714 1.0
C C12 4 0.2094 0.6628 0.3459 1.0
C C13 4 0.2322 0.2287 0.5120 1.0
C C14 4 0.3253 0.0327 0.3378 1.0
C C15 4 0.3503 0.2471 0.4770 1.0
C C16 4 0.3964 0.1473 0.3882 1.0
C C17 4 0.4955 0.5187 0.2378 1.0
N N18 4 0.3967 0.5485 0.7559 1.0
N N19 4 0.4888 0.6363 0.1628 1.0
O O20 4 0.1976 0.6905 0.2046 1.0
O O21 4 0.3106 0.6852 0.4328 1.0
]
|
[0.252,0.457,0.307,0.269,0.2,0.21,0.386,0.716,0.151,0.481,0.85,0.399,0.407,0.386,0.567,0.46,0.242,0.226,0.515,0.538,1.0,0.505,0.482,0.454,0.439,0.417,0.391,0.387,0.37,0.368,0.359,0.349,0.336,0.296,0.293,0.275,0.254,0.251,0.249,0.235]
|
COD
|
2238519
|
C12H26K2Ni2O22
|
data_[K4Ni4H52C24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.6160]
_cell_length_b [13.0060]
_cell_length_c [9.0513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNiH13C6O11]
_chemical_formula_sum '[K4 Ni4 H52 C24 O44]'
_cell_volume [1247.9114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1378 0.0991 0.8527 1.0
Ni Ni1 4 0.2437 0.5192 0.9939 1.0
H H2 4 0.0030 0.1641 0.1410 1.0
H H3 4 0.0470 0.0974 0.5030 1.0
H H4 4 0.0730 0.0940 0.1680 1.0
H H5 4 0.1400 0.6010 0.7650 1.0
H H6 4 0.1520 0.1460 0.4940 1.0
H H7 4 0.2200 0.5250 0.7100 1.0
H H8 4 0.2987 0.6986 0.5670 1.0
H H9 4 0.3039 0.7128 0.7270 1.0
H H10 4 0.3510 0.5134 0.4990 1.0
H H11 4 0.3720 0.0520 0.1000 1.0
H H12 4 0.4440 0.6015 0.9640 1.0
H H13 4 0.4680 0.2407 0.7510 1.0
H H14 4 0.4817 0.2059 0.9100 1.0
C C15 4 0.1555 0.7131 0.1324 1.0
C C16 4 0.2909 0.7483 0.6394 1.0
C C17 4 0.3607 0.1752 0.3898 1.0
C C18 4 0.3857 0.5893 0.2424 1.0
C C19 4 0.3987 0.6751 0.1263 1.0
C C20 4 0.4775 0.2344 0.3541 1.0
O O21 4 0.0059 0.1022 0.1137 1.0
O O22 4 0.0770 0.7318 0.6926 1.0
O O23 4 0.1177 0.0973 0.5360 1.0
O O24 4 0.1263 0.6301 0.0647 1.0
O O25 4 0.1689 0.5413 0.7806 1.0
O O26 4 0.2589 0.2208 0.3852 1.0
O O27 4 0.3207 0.0217 0.0674 1.0
O O28 4 0.3241 0.5102 0.2024 1.0
O O29 4 0.3754 0.0810 0.4246 1.0
O O30 4 0.3853 0.6302 0.9800 1.0
O O31 4 0.4318 0.6053 0.3700 1.0
]
|
[0.523,0.608,0.377,0.334,0.448,0.498,0.246,0.47,0.178,0.428,0.69,0.762,0.359,0.73,0.295,0.728,0.395,0.218,0.319,0.597,1.0,0.966,0.916,0.817,0.806,0.723,0.717,0.689,0.671,0.63,0.591,0.583,0.58,0.531,0.497,0.495,0.489,0.487,0.479,0.451]
|
COD
|
2231450
|
C27H30N3O3P
|
data_[P4H120C108N12O12]
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 [10.9534]
_cell_length_b [9.3777]
_cell_length_c [25.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH30C27(NO)3]
_chemical_formula_sum '[P4 H120 C108 N12 O12]'
_cell_volume [2525.7005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4453 0.2414 0.9459 1.0
H H1 4 0.0274 0.5628 0.6899 1.0
H H2 4 0.0700 0.6290 0.7819 1.0
H H3 4 0.0850 0.1570 0.5812 1.0
H H4 4 0.0898 0.1545 0.1631 1.0
H H5 4 0.1050 0.1800 0.9324 1.0
H H6 4 0.1080 0.7230 0.5967 1.0
H H7 4 0.1560 0.6320 0.1919 1.0
H H8 4 0.1775 0.5552 0.3839 1.0
H H9 4 0.1935 0.1894 0.7266 1.0
H H10 4 0.2000 0.2400 0.0216 1.0
H H11 4 0.2210 0.6730 0.0394 1.0
H H12 4 0.2320 0.2450 0.8177 1.0
H H13 4 0.2440 0.5010 0.1297 1.0
H H14 4 0.2520 0.5120 0.5857 1.0
H H15 4 0.2547 0.6896 0.4075 1.0
H H16 4 0.2820 0.7100 0.2731 1.0
H H17 4 0.2850 0.5050 0.4709 1.0
H H18 4 0.3018 0.5925 0.3648 1.0
H H19 4 0.3113 0.5342 0.9864 1.0
H H20 4 0.3210 0.0320 0.1460 1.0
H H21 4 0.3750 0.7000 0.6338 1.0
H H22 4 0.3790 0.0790 0.0955 1.0
H H23 4 0.4095 0.1388 0.3670 1.0
H H24 4 0.4103 0.1620 0.6155 1.0
H H25 4 0.4160 0.5380 0.4512 1.0
H H26 4 0.4280 0.0220 0.2739 1.0
H H27 4 0.4510 0.6270 0.8534 1.0
H H28 4 0.4879 0.0450 0.5558 1.0
H H29 4 0.4940 0.6530 0.2873 1.0
H H30 4 0.4970 0.6090 0.6420 1.0
C C31 4 0.0464 0.1813 0.5440 1.0
C C32 4 0.0589 0.2218 0.9570 1.0
C C33 4 0.0654 0.7490 0.5605 1.0
C C34 4 0.0694 0.0004 0.2157 1.0
C C35 4 0.0779 0.6530 0.9742 1.0
C C36 4 0.0940 0.5374 0.7699 1.0
C C37 4 0.1063 0.1297 0.1997 1.0
C C38 4 0.1140 0.2441 0.5089 1.0
C C39 4 0.1342 0.6889 0.0260 1.0
C C40 4 0.1558 0.0557 0.3091 1.0
C C41 4 0.1675 0.2229 0.2376 1.0
C C42 4 0.1810 0.0143 0.3668 1.0
C C43 4 0.1913 0.1875 0.2923 1.0
C C44 4 0.2376 0.6101 0.1994 1.0
C C45 4 0.2599 0.5934 0.3950 1.0
C C46 4 0.2626 0.5273 0.9526 1.0
C C47 4 0.2871 0.5309 0.1621 1.0
C C48 4 0.2894 0.0360 0.4071 1.0
C C49 4 0.3125 0.6572 0.2457 1.0
C C50 4 0.3291 0.5066 0.4390 1.0
C C51 4 0.3365 0.0064 0.1108 1.0
C C52 4 0.4121 0.0042 0.6717 1.0
C C53 4 0.4123 0.1028 0.4027 1.0
C C54 4 0.4167 0.6236 0.6182 1.0
C C55 4 0.4355 0.6236 0.2561 1.0
C C56 4 0.4667 0.0842 0.6300 1.0
C C57 4 0.4848 0.5419 0.2197 1.0
N N58 4 0.0948 0.5578 0.8867 1.0
N N59 4 0.1466 0.5820 0.9394 1.0
N N60 4 0.4793 0.5081 0.0840 1.0
O O61 4 0.3365 0.1393 0.9195 1.0
O O62 4 0.4315 0.6712 0.5648 1.0
O O63 4 0.4572 0.2318 0.5042 1.0
]
|
[0.301,0.191,0.267,0.238,0.335,0.241,0.288,0.236,0.214,0.291,0.265,0.225,0.249,0.317,0.317,0.509,0.236,0.107,0.306,0.132,1.0,0.861,0.556,0.482,0.449,0.444,0.382,0.359,0.338,0.314,0.306,0.29,0.278,0.206,0.202,0.199,0.187,0.181,0.172,0.17]
|
COD
|
2021437
|
C40H52Cl2N4O4S2
|
data_[H104C80S4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8988]
_cell_length_b [27.7992]
_cell_length_c [8.7933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C20SN2ClO2]
_chemical_formula_sum '[H104 C80 S4 N8 Cl4 O8]'
_cell_volume [2115.3208]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0144 0.0476 0.9804 1.0
H H1 4 0.0474 0.2111 0.8307 1.0
H H2 4 0.0705 0.0371 0.2473 1.0
H H3 4 0.0939 0.1350 0.7502 1.0
H H4 4 0.1429 0.2067 0.3963 1.0
H H5 4 0.1459 0.7426 0.3192 1.0
H H6 4 0.1478 0.2030 0.1225 1.0
H H7 4 0.1700 0.6023 0.6360 1.0
H H8 4 0.1775 0.1474 0.1372 1.0
H H9 4 0.1812 0.1518 0.4236 1.0
H H10 4 0.2873 0.1906 0.5253 1.0
H H11 4 0.2904 0.1806 0.0720 1.0
H H12 4 0.2904 0.7285 0.0541 1.0
H H13 4 0.2960 0.6486 0.4862 1.0
H H14 4 0.3293 0.0167 0.7133 1.0
H H15 4 0.3383 0.0011 0.9798 1.0
H H16 4 0.3480 0.0940 0.4137 1.0
H H17 4 0.3624 0.2182 0.3106 1.0
H H18 4 0.3659 0.0910 0.2407 1.0
H H19 4 0.4205 0.6983 0.2640 1.0
H H20 4 0.4260 0.5378 0.4046 1.0
H H21 4 0.4417 0.1364 0.7669 1.0
H H22 4 0.4691 0.6502 0.3566 1.0
H H23 4 0.4862 0.6601 0.0406 1.0
H H24 4 0.4909 0.5239 0.7430 1.0
H H25 4 0.4919 0.5805 0.1203 1.0
C C26 4 0.0056 0.5588 0.2998 1.0
C C27 4 0.0122 0.6990 0.7625 1.0
C C28 4 0.0147 0.1534 0.6901 1.0
C C29 4 0.0380 0.5654 0.4589 1.0
C C30 4 0.0759 0.6347 0.9472 1.0
C C31 4 0.0861 0.5846 0.2088 1.0
C C32 4 0.1271 0.7267 0.8525 1.0
C C33 4 0.1476 0.5982 0.5281 1.0
C C34 4 0.1913 0.6628 0.0413 1.0
C C35 4 0.1979 0.6181 0.2788 1.0
C C36 4 0.2149 0.7091 0.9924 1.0
C C37 4 0.2246 0.1834 0.4233 1.0
C C38 4 0.2252 0.6253 0.4386 1.0
C C39 4 0.2258 0.1785 0.1453 1.0
C C40 4 0.3941 0.0794 0.8313 1.0
C C41 4 0.4159 0.0272 0.7953 1.0
C C42 4 0.4165 0.0996 0.3459 1.0
C C43 4 0.4278 0.5044 0.4369 1.0
C C44 4 0.4296 0.6637 0.2533 1.0
C C45 4 0.4603 0.1524 0.3515 1.0
S S46 4 0.0517 0.5749 0.0050 1.0
N N47 4 0.2783 0.6431 0.1830 1.0
N N48 4 0.3215 0.1853 0.3066 1.0
Cl Cl49 4 0.4463 0.2126 0.8337 1.0
O O50 4 0.3352 0.0934 0.9321 1.0
O O51 4 0.4477 0.1086 0.7383 1.0
]
|
[0.135,0.158,0.581,0.241,0.146,0.47,0.462,0.231,0.452,0.287,0.356,0.229,0.761,0.346,0.866,0.294,0.446,0.63,0.507,0.574,1.0,0.939,0.857,0.643,0.523,0.522,0.435,0.42,0.409,0.331,0.32,0.293,0.273,0.272,0.25,0.243,0.241,0.237,0.236,0.23]
|
COD
|
2232342
|
C27H25ClNPPd
|
data_[P4H100Pd4C108N4Cl4]
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
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0147]
_cell_length_b [21.8935]
_cell_length_c [14.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH25PdC27NCl]
_chemical_formula_sum '[P4 H100 Pd4 C108 N4 Cl4]'
_cell_volume [2350.2242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2413 0.6163 0.4622 1.0
H H1 4 0.0299 0.6346 0.2001 1.0
H H2 4 0.0626 0.0778 0.7448 1.0
H H3 4 0.0882 0.5344 0.9517 1.0
H H4 4 0.1063 0.5700 0.5741 1.0
H H5 4 0.1065 0.0717 0.4749 1.0
Pd Pd6 4 0.1090 0.6962 0.4622 1.0
H H7 4 0.1107 0.6818 0.8467 1.0
H H8 4 0.1222 0.7454 0.7194 1.0
H H9 4 0.1346 0.1122 0.1664 1.0
H H10 4 0.1501 0.1791 0.9556 1.0
H H11 4 0.1775 0.1649 0.2612 1.0
H H12 4 0.1970 0.0154 0.9200 1.0
H H13 4 0.2133 0.5088 0.7457 1.0
H H14 4 0.2210 0.2297 0.8483 1.0
H H15 4 0.2283 0.1739 0.1757 1.0
H H16 4 0.2830 0.7058 0.1712 1.0
H H17 4 0.3195 0.5063 0.1723 1.0
H H18 4 0.3343 0.1019 0.0968 1.0
H H19 4 0.3481 0.6181 0.9916 1.0
H H20 4 0.3858 0.2410 0.7856 1.0
H H21 4 0.3894 0.1814 0.6162 1.0
H H22 4 0.4026 0.1171 0.4911 1.0
H H23 4 0.4093 0.5763 0.3670 1.0
H H24 4 0.4254 0.0539 0.8454 1.0
H H25 4 0.4929 0.7135 0.2668 1.0
H H26 4 0.4996 0.0289 0.3726 1.0
C C27 4 0.0338 0.5089 0.8808 1.0
C C28 4 0.0363 0.5915 0.2094 1.0
C C29 4 0.0443 0.0541 0.3946 1.0
C C30 4 0.0558 0.0347 0.7359 1.0
C C31 4 0.1268 0.5657 0.3278 1.0
C C32 4 0.1359 0.5025 0.3401 1.0
C C33 4 0.1416 0.1564 0.1793 1.0
C C34 4 0.2120 0.6818 0.8541 1.0
C C35 4 0.2195 0.7198 0.7789 1.0
C C36 4 0.2228 0.5543 0.6249 1.0
C C37 4 0.2545 0.1687 0.9704 1.0
C C38 4 0.2867 0.5182 0.7272 1.0
C C39 4 0.2983 0.1993 0.9080 1.0
C C40 4 0.3289 0.5676 0.5962 1.0
C C41 4 0.3528 0.6439 0.9398 1.0
C C42 4 0.3638 0.1231 0.0541 1.0
C C43 4 0.3686 0.7206 0.7899 1.0
C C44 4 0.3799 0.7360 0.2122 1.0
C C45 4 0.4348 0.6394 0.4839 1.0
C C46 4 0.4365 0.0091 0.7244 1.0
C C47 4 0.4541 0.1863 0.9313 1.0
C C48 4 0.4563 0.0043 0.3024 1.0
C C49 4 0.4827 0.6082 0.4239 1.0
C C50 4 0.4858 0.2218 0.8591 1.0
C C51 4 0.4909 0.1817 0.6238 1.0
C C52 4 0.4985 0.1435 0.5494 1.0
C C53 4 0.4994 0.0449 0.8272 1.0
N N54 4 0.3675 0.7298 0.6160 1.0
Cl Cl55 4 0.0412 0.2158 0.5452 1.0
]
|
[0.403,0.205,0.59,0.357,0.395,0.728,0.605,0.425,0.286,0.28,0.137,0.215,0.331,0.582,0.246,0.62,0.09,0.167,0.853,0.224,1.0,0.888,0.811,0.767,0.706,0.692,0.672,0.661,0.652,0.65,0.614,0.588,0.583,0.582,0.567,0.564,0.556,0.552,0.547,0.536]
|
COD
|
2227156
|
C20H12AgBF4N8
|
data_[Ag2B2H24C40N16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8144]
_cell_length_b [11.2492]
_cell_length_c [12.2697]
_cell_angle_alpha [104.1680]
_cell_angle_beta [90.7890]
_cell_angle_gamma [101.4290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgBH12C20(N2F)4]
_chemical_formula_sum '[Ag2 B2 H24 C40 N16 F8]'
_cell_volume [1022.8298]
_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
[
Ag Ag0 2 0.4891 0.7550 0.2953 1.0
B B1 2 0.0554 0.7499 0.7219 1.0
H H2 2 0.1052 0.3437 0.0784 1.0
H H3 2 0.1103 0.8404 0.4877 1.0
H H4 2 0.1243 0.8749 0.3092 1.0
H H5 2 0.1437 0.3670 0.8975 1.0
H H6 2 0.1992 0.5350 0.4498 1.0
H H7 2 0.2127 0.0275 0.8504 1.0
H H8 2 0.2307 0.5046 0.2281 1.0
H H9 2 0.2644 0.9892 0.6362 1.0
H H10 2 0.2904 0.0638 0.2874 1.0
H H11 2 0.3150 0.5511 0.8734 1.0
H H12 2 0.3383 0.2652 0.3020 1.0
H H13 2 0.3912 0.7396 0.8686 1.0
C C14 2 0.1720 0.4170 0.0664 1.0
C C15 2 0.1764 0.9143 0.4765 1.0
C C16 2 0.1776 0.9456 0.0359 1.0
C C17 2 0.1839 0.9350 0.3711 1.0
C C18 2 0.1954 0.4306 0.9595 1.0
C C19 2 0.2107 0.4315 0.6209 1.0
C C20 2 0.2491 0.5138 0.1556 1.0
C C21 2 0.2682 0.0046 0.5651 1.0
C C22 2 0.2826 0.0478 0.3582 1.0
C C23 2 0.2927 0.0786 0.9079 1.0
C C24 2 0.2927 0.5793 0.5009 1.0
C C25 2 0.2969 0.5401 0.9453 1.0
C C26 2 0.2976 0.0508 0.0119 1.0
C C27 2 0.3250 0.5376 0.5951 1.0
C C28 2 0.3692 0.1360 0.4525 1.0
C C29 2 0.3722 0.6342 0.0397 1.0
C C30 2 0.4364 0.3058 0.3505 1.0
C C31 2 0.4742 0.2572 0.4412 1.0
C C32 2 0.4773 0.7863 0.9242 1.0
C C33 2 0.4863 0.7511 0.0256 1.0
N N34 2 0.0902 0.8637 0.0604 1.0
N N35 2 0.1246 0.3511 0.6475 1.0
N N36 2 0.3487 0.6200 0.1442 1.0
N N37 2 0.3632 0.1141 0.5549 1.0
N N38 2 0.3941 0.6827 0.4825 1.0
N N39 2 0.4018 0.1782 0.8896 1.0
N N40 2 0.4130 0.1163 0.0956 1.0
N N41 2 0.4633 0.5922 0.6680 1.0
F F42 2 0.0294 0.3082 0.3781 1.0
F F43 2 0.0390 0.1799 0.2096 1.0
F F44 2 0.0835 0.6496 0.7653 1.0
F F45 2 0.2181 0.8106 0.7127 1.0
]
|
[0.389,0.215,0.392,0.129,0.206,0.202,0.317,0.363,0.347,0.439,0.311,0.178,0.45,0.414,0.321,0.301,0.586,0.249,0.275,0.274,1.0,0.926,0.923,0.86,0.772,0.749,0.659,0.648,0.648,0.639,0.634,0.598,0.569,0.564,0.551,0.547,0.541,0.534,0.533,0.503]
|
COD
|
2222830
|
C24H46CoN4Ni2O22
|
data_[Co1Ni2H46C24N4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9052]
_cell_length_b [10.7595]
_cell_length_c [11.5032]
_cell_angle_alpha [76.3250]
_cell_angle_beta [76.6540]
_cell_angle_gamma [80.3340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoNi2H46C24(N2O11)2]
_chemical_formula_sum '[Co1 Ni2 H46 C24 N4 O22]'
_cell_volume [918.3358]
_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
[
Co Co0 1 0.5000 0.0000 0.5000 1.0
Ni Ni1 2 0.4614 0.2954 0.0061 1.0
H H2 2 0.0029 0.3720 0.5875 1.0
H H3 2 0.0670 0.9190 0.3010 1.0
H H4 2 0.0730 0.0290 0.7520 1.0
H H5 2 0.0800 0.1500 0.2800 1.0
H H6 2 0.0832 0.7220 0.8885 1.0
H H7 2 0.0962 0.2073 0.9477 1.0
H H8 2 0.0982 0.4836 0.2793 1.0
H H9 2 0.1270 0.7220 0.6010 1.0
H H10 2 0.1511 0.4518 0.5884 1.0
H H11 2 0.1620 0.0180 0.5560 1.0
H H12 2 0.1664 0.9068 0.0811 1.0
H H13 2 0.1780 0.2480 0.2540 1.0
H H14 2 0.2000 0.3187 0.5483 1.0
H H15 2 0.2080 0.0890 0.4394 1.0
H H16 2 0.2510 0.7170 0.4978 1.0
H H17 2 0.2949 0.5731 0.7980 1.0
H H18 2 0.3237 0.9817 0.0760 1.0
H H19 2 0.3860 0.0930 0.6968 1.0
H H20 2 0.3870 0.7940 0.6180 1.0
H H21 2 0.4162 0.5464 0.2908 1.0
H H22 2 0.4331 0.3777 0.7040 1.0
H H23 2 0.4490 0.8710 0.3550 1.0
H H24 2 0.4570 0.8310 0.7041 1.0
C C25 2 0.0127 0.3553 0.8178 1.0
C C26 2 0.0201 0.2830 0.9361 1.0
C C27 2 0.0866 0.6737 0.9667 1.0
C C28 2 0.0966 0.5303 0.2003 1.0
C C29 2 0.1187 0.3666 0.6024 1.0
C C30 2 0.2023 0.5578 0.9802 1.0
C C31 2 0.2060 0.4836 0.1001 1.0
C C32 2 0.2913 0.9096 0.0522 1.0
C C33 2 0.3062 0.5192 0.8727 1.0
C C34 2 0.3377 0.9246 0.9147 1.0
C C35 2 0.3700 0.7403 0.2209 1.0
C C36 2 0.4866 0.6148 0.2464 1.0
N N37 2 0.3876 0.7901 0.1039 1.0
N N38 2 0.4145 0.4154 0.8712 1.0
O O39 2 0.0061 0.0176 0.7103 1.0
O O40 2 0.1080 0.2051 0.3107 1.0
O O41 2 0.1221 0.3030 0.7260 1.0
O O42 2 0.2328 0.6953 0.5729 1.0
O O43 2 0.2388 0.0260 0.4929 1.0
O O44 2 0.2608 0.0140 0.8499 1.0
O O45 2 0.2721 0.7885 0.3074 1.0
O O46 2 0.3067 0.3729 0.1229 1.0
O O47 2 0.4582 0.8408 0.8724 1.0
O O48 2 0.4610 0.1089 0.6303 1.0
O O49 2 0.4645 0.8313 0.6294 1.0
]
|
[0.289,0.364,0.303,0.143,0.469,0.347,0.534,0.594,0.208,0.37,0.51,0.514,0.199,0.303,0.805,0.129,0.553,0.602,0.393,0.591,1.0,0.543,0.537,0.492,0.453,0.394,0.387,0.362,0.361,0.327,0.325,0.324,0.311,0.281,0.268,0.261,0.257,0.256,0.254,0.252]
|
COD
|
2243987
|
C21H12AgF7N4O3S
|
data_[Ag2H24C42S2N8O6F14]
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
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 [9.0627]
_cell_length_b [10.9637]
_cell_length_c [12.5727]
_cell_angle_alpha [82.4508]
_cell_angle_beta [73.7215]
_cell_angle_gamma [71.5490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgH12C21SN4O3F7]
_chemical_formula_sum '[Ag2 H24 C42 S2 N8 O6 F14]'
_cell_volume [1136.2595]
_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
[
Ag Ag0 2 0.3969 0.1158 0.2836 1.0
H H1 2 0.0369 0.1194 0.6253 1.0
H H2 2 0.1566 0.3044 0.4499 1.0
H H3 2 0.1802 0.2652 0.8500 1.0
H H4 2 0.1843 0.7842 0.0700 1.0
H H5 2 0.2070 0.5058 0.4234 1.0
H H6 2 0.2124 0.9106 0.3532 1.0
H H7 2 0.2251 0.7330 0.6506 1.0
H H8 2 0.2305 0.0515 0.8060 1.0
H H9 2 0.2354 0.5706 0.0304 1.0
H H10 2 0.2613 0.9381 0.6253 1.0
H H11 2 0.4115 0.4951 0.8607 1.0
H H12 2 0.4783 0.3635 0.2652 1.0
C C13 2 0.0017 0.4247 0.2449 1.0
C C14 2 0.0162 0.2040 0.3373 1.0
C C15 2 0.0260 0.0350 0.6345 1.0
C C16 2 0.0455 0.3311 0.3248 1.0
C C17 2 0.1051 0.5607 0.2931 1.0
C C18 2 0.1222 0.9840 0.3522 1.0
C C19 2 0.1239 0.3637 0.3926 1.0
C C20 2 0.1363 0.8076 0.6496 1.0
C C21 2 0.1546 0.4815 0.3776 1.0
C C22 2 0.1577 0.9284 0.6349 1.0
C C23 2 0.2187 0.1947 0.8976 1.0
C C24 2 0.2462 0.0692 0.8733 1.0
C C25 2 0.2499 0.2124 0.9943 1.0
C C26 2 0.2548 0.7519 0.0016 1.0
C C27 2 0.2846 0.6262 0.9784 1.0
C C28 2 0.2969 0.9679 0.9468 1.0
C C29 2 0.3164 0.0040 0.0423 1.0
C C30 2 0.3282 0.8317 0.9246 1.0
C C31 2 0.3872 0.5821 0.8784 1.0
C C32 2 0.4538 0.6665 0.8046 1.0
C C33 2 0.4642 0.3333 0.6189 1.0
S S34 2 0.4191 0.2035 0.5695 1.0
N N35 2 0.0298 0.5366 0.2266 1.0
N N36 2 0.1445 0.1007 0.3381 1.0
N N37 2 0.2967 0.1214 0.0674 1.0
N N38 2 0.4274 0.7892 0.8266 1.0
O O39 2 0.2515 0.2231 0.6214 1.0
O O40 2 0.4586 0.2273 0.4511 1.0
O O41 2 0.4742 0.9092 0.3917 1.0
F F42 2 0.0760 0.5982 0.8229 1.0
F F43 2 0.1350 0.6754 0.2717 1.0
F F44 2 0.2352 0.3311 0.0197 1.0
F F45 2 0.3660 0.9126 0.1175 1.0
F F46 2 0.3683 0.4467 0.5972 1.0
F F47 2 0.3855 0.6652 0.4281 1.0
F F48 2 0.4489 0.3198 0.7277 1.0
]
|
[0.375,0.352,0.264,0.128,0.246,0.515,0.42,0.279,0.496,0.34,0.344,0.308,0.322,0.389,0.401,0.374,0.27,0.484,0.252,0.406,1.0,0.941,0.916,0.772,0.739,0.727,0.692,0.666,0.659,0.616,0.613,0.612,0.607,0.606,0.606,0.603,0.601,0.581,0.577,0.563]
|
COD
|
1548789
|
C18H15N3O2S
|
data_[H60C72S4N12O8]
loop_
_atom_type_symbol
_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 [10.5214]
_cell_length_b [13.2896]
_cell_length_c [13.3680]
_cell_angle_alpha [107.3310]
_cell_angle_beta [109.2980]
_cell_angle_gamma [99.2720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18SN3O2]
_chemical_formula_sum '[H60 C72 S4 N12 O8]'
_cell_volume [1612.6605]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0131 0.1835 0.5271 1.0
H H1 2 0.0263 0.1188 0.4108 1.0
H H2 2 0.0440 0.3090 0.9690 1.0
H H3 2 0.0520 0.7430 0.9090 1.0
H H4 2 0.1210 0.4640 0.7930 1.0
H H5 2 0.1239 0.8249 0.3327 1.0
H H6 2 0.1262 0.1380 0.7958 1.0
H H7 2 0.1462 0.1653 0.6922 1.0
H H8 2 0.1470 0.5780 0.3340 1.0
H H9 2 0.1544 0.2204 0.5099 1.0
H H10 2 0.1585 0.8389 0.2289 1.0
H H11 2 0.2036 0.0707 0.7265 1.0
H H12 2 0.2320 0.6200 0.2070 1.0
H H13 2 0.2350 0.0650 0.1890 1.0
H H14 2 0.2350 0.4140 0.7790 1.0
H H15 2 0.2621 0.6522 0.0541 1.0
H H16 2 0.2646 0.8040 0.3204 1.0
H H17 2 0.2790 0.8430 0.5050 1.0
H H18 2 0.2792 0.3920 0.3232 1.0
H H19 2 0.3116 0.2879 0.0434 1.0
H H20 2 0.3315 0.2845 0.2935 1.0
H H21 2 0.3381 0.5891 0.9803 1.0
H H22 2 0.3434 0.3456 0.4205 1.0
H H23 2 0.3570 0.0300 0.2470 1.0
H H24 2 0.3767 0.5969 0.1092 1.0
H H25 2 0.3890 0.9030 0.7040 1.0
H H26 2 0.3930 0.1540 0.5180 1.0
H H27 2 0.4384 0.3206 0.1647 1.0
H H28 2 0.4497 0.3864 0.0839 1.0
H H29 2 0.4990 0.2210 0.7220 1.0
C C30 2 0.0068 0.3365 0.1162 1.0
C C31 2 0.0073 0.7318 0.5797 1.0
C C32 2 0.0125 0.6189 0.6945 1.0
C C33 2 0.0364 0.4152 0.2243 1.0
C C34 2 0.0409 0.3055 0.3468 1.0
C C35 2 0.0517 0.1910 0.4715 1.0
C C36 2 0.0592 0.3648 0.0434 1.0
C C37 2 0.1165 0.5821 0.6615 1.0
C C38 2 0.1172 0.5215 0.2545 1.0
C C39 2 0.1260 0.0531 0.9715 1.0
C C40 2 0.1428 0.4706 0.0760 1.0
C C41 2 0.1437 0.2550 0.3080 1.0
C C42 2 0.1614 0.6290 0.5929 1.0
C C43 2 0.1734 0.5495 0.1826 1.0
C C44 2 0.1889 0.1428 0.7560 1.0
C C45 2 0.1953 0.5078 0.6907 1.0
C C46 2 0.1992 0.8485 0.3096 1.0
C C47 2 0.2199 0.9886 0.9842 1.0
C C48 2 0.2866 0.3253 0.3390 1.0
C C49 2 0.2947 0.5030 0.6441 1.0
C C50 2 0.3009 0.5898 0.0386 1.0
C C51 2 0.3050 0.9837 0.0847 1.0
C C52 2 0.3271 0.2257 0.8375 1.0
C C53 2 0.3298 0.9181 0.5493 1.0
C C54 2 0.3314 0.9908 0.4941 1.0
C C55 2 0.3657 0.8670 0.9483 1.0
C C56 2 0.3894 0.4392 0.6545 1.0
C C57 2 0.3905 0.9578 0.6685 1.0
C C58 2 0.3954 0.9141 0.0656 1.0
C C59 2 0.3970 0.1036 0.5576 1.0
C C60 2 0.4141 0.3142 0.0853 1.0
C C61 2 0.4395 0.1903 0.9099 1.0
C C62 2 0.4527 0.0697 0.7335 1.0
C C63 2 0.4553 0.1421 0.6754 1.0
C C64 2 0.4794 0.2338 0.0296 1.0
C C65 2 0.4995 0.8856 0.1404 1.0
S S66 2 0.2369 0.9066 0.8628 1.0
S S67 2 0.2978 0.5874 0.5657 1.0
N N68 2 0.0500 0.1062 0.9573 1.0
N N69 2 0.1083 0.6992 0.5499 1.0
N N70 2 0.1753 0.4487 0.7539 1.0
N N71 2 0.3064 0.0390 0.1892 1.0
N N72 2 0.4244 0.7950 0.8992 1.0
N N73 2 0.4665 0.3866 0.6609 1.0
O O74 2 0.1091 0.1552 0.2571 1.0
O O75 2 0.1927 0.4897 0.9985 1.0
O O76 2 0.2730 0.9618 0.3780 1.0
O O77 2 0.3478 0.3227 0.8502 1.0
]
|
[0.262,0.337,0.275,0.299,0.268,0.303,0.312,0.336,0.356,0.289,0.295,0.332,0.294,0.203,0.551,0.319,0.191,0.299,0.236,0.149,1.0,0.852,0.768,0.742,0.66,0.435,0.414,0.413,0.405,0.392,0.35,0.347,0.324,0.307,0.285,0.278,0.259,0.258,0.248,0.247]
|
COD
|
2239334
|
C10H4ClNO5
|
data_[H32C80N8Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.5850]
_cell_length_b [10.4918]
_cell_length_c [11.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C10NClO5]
_chemical_formula_sum '[H32 C80 N8 Cl8 O40]'
_cell_volume [1887.7698]
_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 0.0465 0.1097 0.6047 1.0
H H1 8 0.0811 0.3622 0.2454 1.0
H H2 8 0.1353 0.3724 0.9128 1.0
H H3 8 0.1886 0.2185 0.5679 1.0
C C4 8 0.0748 0.1295 0.7005 1.0
C C5 8 0.0872 0.2547 0.7436 1.0
C C6 8 0.0899 0.1028 0.2535 1.0
C C7 8 0.1043 0.0319 0.7989 1.0
C C8 8 0.1170 0.3341 0.3370 1.0
C C9 8 0.1259 0.1951 0.3652 1.0
C C10 8 0.1278 0.2858 0.8842 1.0
C C11 8 0.1461 0.0605 0.9398 1.0
C C12 8 0.1569 0.1891 0.9804 1.0
C C13 8 0.1657 0.1552 0.4979 1.0
N N14 8 0.1999 0.2277 0.1270 1.0
Cl Cl15 8 0.0527 0.3769 0.6236 1.0
O O16 8 0.0503 0.1326 0.1307 1.0
O O17 8 0.1534 0.4134 0.4256 1.0
O O18 8 0.1752 0.0328 0.5383 1.0
O O19 8 0.1938 0.3394 0.1528 1.0
O O20 8 0.2402 0.1485 0.2152 1.0
]
|
[0.676,0.455,0.43,0.496,0.691,0.728,0.403,0.469,0.415,0.458,0.594,0.472,0.553,0.657,0.936,0.494,0.553,0.835,0.956,0.98,1.0,0.144,0.106,0.105,0.102,0.092,0.085,0.081,0.061,0.057,0.056,0.055,0.052,0.051,0.048,0.047,0.044,0.041,0.04,0.038]
|
COD
|
2205528
|
C15H14Cl2S2
|
data_[H56C60S8Cl8]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8423]
_cell_length_b [12.2784]
_cell_length_c [14.4380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15(SCl)2]
_chemical_formula_sum '[H56 C60 S8 Cl8]'
_cell_volume [1536.7385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.6673 0.9966 1.0
H H1 4 0.0882 0.6113 0.0907 1.0
H H2 4 0.1553 0.5982 0.9986 1.0
H H3 4 0.1940 0.0934 0.3539 1.0
H H4 4 0.2637 0.0434 0.4536 1.0
H H5 4 0.2703 0.7455 0.7748 1.0
H H6 4 0.3085 0.1184 0.6376 1.0
H H7 4 0.3174 0.2463 0.3978 1.0
H H8 4 0.3201 0.7007 0.3746 1.0
H H9 4 0.3408 0.5160 0.7913 1.0
H H10 4 0.3962 0.1933 0.4949 1.0
H H11 4 0.4220 0.5576 0.8923 1.0
H H12 4 0.4405 0.7145 0.3090 1.0
H H13 4 0.4889 0.1033 0.8804 1.0
C C14 4 0.1037 0.6469 0.0341 1.0
C C15 4 0.1730 0.0918 0.7321 1.0
C C16 4 0.2052 0.7482 0.5609 1.0
C C17 4 0.2806 0.0699 0.6808 1.0
C C18 4 0.2876 0.5569 0.5818 1.0
C C19 4 0.2890 0.0786 0.3985 1.0
C C20 4 0.2909 0.5900 0.2679 1.0
C C21 4 0.3344 0.6998 0.3104 1.0
C C22 4 0.3480 0.5356 0.1996 1.0
C C23 4 0.3620 0.7384 0.5917 1.0
C C24 4 0.3761 0.1842 0.4269 1.0
C C25 4 0.3922 0.0067 0.3540 1.0
C C26 4 0.4091 0.6259 0.6017 1.0
C C27 4 0.4686 0.5763 0.1509 1.0
C C28 4 0.4762 0.6733 0.1080 1.0
S S29 4 0.1157 0.6227 0.5475 1.0
S S30 4 0.1523 0.5132 0.3074 1.0
Cl Cl31 4 0.0641 0.2074 0.7280 1.0
Cl Cl32 4 0.2932 0.0823 0.0871 1.0
]
|
[0.28,0.27,0.291,0.301,0.232,0.216,0.238,0.363,0.423,0.354,0.196,0.353,0.256,0.165,0.406,0.279,0.333,0.18,0.227,0.553,1.0,0.595,0.358,0.302,0.247,0.204,0.194,0.18,0.174,0.157,0.149,0.145,0.139,0.136,0.123,0.121,0.118,0.114,0.11,0.103]
|
COD
|
2019451
|
C11H13NO3
|
data_[H52C44N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4389]
_cell_length_b [11.9081]
_cell_length_c [9.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C11NO3]
_chemical_formula_sum '[H52 C44 N4 O12]'
_cell_volume [989.4104]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0291 0.1663 0.3529 1.0
H H1 4 0.0871 0.0611 0.8710 1.0
H H2 4 0.0897 0.1473 0.7398 1.0
H H3 4 0.1366 0.6727 0.5453 1.0
H H4 4 0.1858 0.5335 0.7328 1.0
H H5 4 0.2150 0.2023 0.5464 1.0
H H6 4 0.3009 0.5322 0.3390 1.0
H H7 4 0.3134 0.0150 0.5940 1.0
H H8 4 0.3141 0.2194 0.2892 1.0
H H9 4 0.3155 0.1293 0.0299 1.0
H H10 4 0.3339 0.7395 0.9892 1.0
H H11 4 0.4141 0.1985 0.4608 1.0
H H12 4 0.4320 0.0189 0.3591 1.0
C C13 4 0.1217 0.5689 0.1495 1.0
C C14 4 0.1533 0.1000 0.8228 1.0
C C15 4 0.2315 0.0119 0.7543 1.0
C C16 4 0.2366 0.6519 0.5985 1.0
C C17 4 0.2594 0.1757 0.9402 1.0
C C18 4 0.2657 0.5692 0.7089 1.0
C C19 4 0.3547 0.7045 0.5660 1.0
C C20 4 0.3703 0.2424 0.8849 1.0
C C21 4 0.4121 0.5387 0.7845 1.0
C C22 4 0.4699 0.0915 0.7477 1.0
C C23 4 0.4971 0.1772 0.8567 1.0
N N24 4 0.3191 0.0636 0.6643 1.0
O O25 4 0.0305 0.6165 0.2155 1.0
O O26 4 0.1216 0.5891 0.0214 1.0
O O27 4 0.1631 0.2473 0.4855 1.0
]
|
[0.276,0.199,0.42,0.373,0.29,0.487,0.517,0.235,0.232,0.636,0.229,0.343,0.555,0.461,0.471,0.471,0.644,0.43,0.97,0.69,1.0,0.953,0.589,0.571,0.54,0.489,0.438,0.425,0.354,0.33,0.329,0.292,0.274,0.262,0.261,0.254,0.252,0.25,0.246,0.239]
|
COD
|
2211973
|
C54H60Cl4CoN7O5
|
data_[Co4H240.0C216N28Cl16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9275]
_cell_length_b [24.3500]
_cell_length_c [18.3869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH60C54N7Cl4O5]
_chemical_formula_sum '[Co4 H240.0 C216 N28 Cl16 O20]'
_cell_volume [5398.0875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1751 0.5032 0.7805 1.0
H H1 4 0.0004 0.7435 0.4031 0.5708
H H2 4 0.0017 0.5883 0.5773 1.0
H H3 4 0.0044 0.7465 0.0930 0.5708
H H4 4 0.0058 0.2010 0.6778 0.4292
H H5 4 0.0063 0.1763 0.3217 0.5708
H H6 4 0.0147 0.6915 0.8999 0.5708
H H7 4 0.0196 0.2069 0.2716 0.4292
H H8 4 0.0209 0.2355 0.0847 0.4292
H H9 4 0.0209 0.2440 0.9115 0.4292
H H10 4 0.0221 0.1707 0.6075 0.4292
H H11 4 0.0275 0.6795 0.1696 0.4292
H H12 4 0.0276 0.5445 0.0577 1.0
H H13 4 0.0311 0.2093 0.8576 0.5708
H H14 4 0.0325 0.5913 0.2594 1.0
H H15 4 0.0495 0.5037 0.4463 1.0
H H16 4 0.0507 0.2181 0.2748 0.5708
H H17 4 0.0569 0.2121 0.8509 0.4292
H H18 4 0.0580 0.6333 0.4886 1.0
H H19 4 0.0777 0.1935 0.5083 0.5708
H H20 4 0.0957 0.2084 0.0126 0.5708
H H21 4 0.1063 0.1971 0.0198 0.4292
H H22 4 0.1120 0.2226 0.7225 0.5708
H H23 4 0.1162 0.2266 0.1664 0.4292
H H24 4 0.1206 0.7354 0.7641 0.5708
H H25 4 0.1212 0.7257 0.7582 0.4292
H H26 4 0.1224 0.1774 0.6864 0.4292
H H27 4 0.1364 0.7037 0.2937 0.5708
H H28 4 0.1446 0.0864 0.6948 1.0
H H29 4 0.1496 0.2035 0.5505 0.4292
H H30 4 0.1573 0.0260 0.6024 1.0
H H31 4 0.1592 0.1533 0.9433 0.4292
H H32 4 0.1621 0.1996 0.4342 0.5708
H H33 4 0.1647 0.7203 0.2206 0.5708
H H34 4 0.1685 0.7464 0.1999 0.4292
H H35 4 0.1720 0.1843 0.6817 0.5708
H H36 4 0.1724 0.6728 0.9835 1.0
H H37 4 0.1731 0.1593 0.9217 0.5708
H H38 4 0.1742 0.7156 0.2761 0.4292
H H39 4 0.1784 0.1962 0.4340 0.4292
H H40 4 0.1809 0.1904 0.5863 0.5708
H H41 4 0.1851 0.2482 0.6792 0.5708
H H42 4 0.1958 0.2376 0.3781 0.5708
H H43 4 0.2004 0.6355 0.8765 1.0
H H44 4 0.2005 0.1410 0.2517 1.0
H H45 4 0.2034 0.2142 0.0859 0.5708
H H46 4 0.2173 0.2355 0.3809 0.4292
H H47 4 0.2244 0.5993 0.3070 1.0
H H48 4 0.2259 0.1859 0.0814 0.4292
H H49 4 0.2395 0.5132 0.4947 1.0
H H50 4 0.2431 0.0919 0.8704 0.5708
H H51 4 0.2446 0.2250 0.6266 0.4292
H H52 4 0.2525 0.1799 0.8628 0.4292
H H53 4 0.2651 0.0837 0.8643 0.4292
H H54 4 0.2709 0.0981 0.5519 1.0
H H55 4 0.2713 0.1475 0.0150 0.4292
H H56 4 0.2767 0.1484 0.9966 0.5708
H H57 4 0.2847 0.1879 0.8540 0.5708
H H58 4 0.2927 0.6216 0.7456 1.0
H H59 4 0.3180 0.5441 0.1112 1.0
H H60 4 0.3183 0.2027 0.5399 0.5708
H H61 4 0.3323 0.2070 0.2589 1.0
H H62 4 0.3330 0.7160 0.8567 0.4292
H H63 4 0.3363 0.0991 0.7864 0.5708
H H64 4 0.3470 0.0638 0.1091 1.0
H H65 4 0.3480 0.2154 0.5400 0.4292
H H66 4 0.3482 0.5068 0.0052 1.0
H H67 4 0.3483 0.6676 0.6566 1.0
H H68 4 0.3541 0.0878 0.9425 0.5708
H H69 4 0.3582 0.7223 0.3811 0.4292
H H70 4 0.3629 0.1318 0.7951 0.4292
H H71 4 0.3643 0.7020 0.8339 0.5708
H H72 4 0.3644 0.1842 0.9331 0.4292
H H73 4 0.3695 0.2304 0.4833 0.5708
H H74 4 0.3731 0.0858 0.9393 0.4292
H H75 4 0.3792 0.0886 0.5997 1.0
H H76 4 0.3837 0.2459 0.9861 0.4292
H H77 4 0.3899 0.0495 0.8415 0.5708
H H78 4 0.3918 0.1832 0.9307 0.5708
H H79 4 0.3936 0.2022 0.1287 0.4292
H H80 4 0.3985 0.2386 0.1356 0.5708
H H81 4 0.3996 0.1912 0.0785 0.5708
H H82 4 0.4021 0.0768 0.4520 1.0
H H83 4 0.4103 0.7106 0.3600 0.5708
H H84 4 0.4154 0.0741 0.8241 0.4292
H H85 4 0.4226 0.7309 0.9380 0.4292
H H86 4 0.4383 0.7445 0.4383 0.5708
H H87 4 0.4446 0.7440 0.2964 0.4292
H H88 4 0.4501 0.1065 0.8554 0.5708
H H89 4 0.4512 0.0205 0.7064 1.0
H H90 4 0.4615 0.7182 0.8062 0.5708
H H91 4 0.4678 0.6427 0.0410 1.0
H H92 4 0.4688 0.1878 0.0809 0.4292
H H93 4 0.4711 0.1273 0.8695 0.4292
H H94 4 0.4782 0.5293 0.3194 1.0
H H95 4 0.4862 0.6846 0.8834 0.5708
H H96 4 0.4952 0.2061 0.6505 0.4292
C C97 4 0.0018 0.2140 0.3039 0.5708
C C98 4 0.0088 0.0519 0.7053 1.0
C C99 4 0.0155 0.5872 0.7366 1.0
C C100 4 0.0175 0.7142 0.1920 0.4292
C C101 4 0.0217 0.5462 0.3471 1.0
C C102 4 0.0235 0.5199 0.0952 1.0
C C103 4 0.0372 0.2213 0.6058 0.5708
C C104 4 0.0385 0.2474 0.8740 0.5708
C C105 4 0.0558 0.2481 0.8732 0.4292
C C106 4 0.0564 0.1945 0.6513 0.4292
C C107 4 0.0587 0.0243 0.3745 1.0
C C108 4 0.0719 0.6042 0.5935 1.0
C C109 4 0.0741 0.5750 0.3066 1.0
C C110 4 0.0843 0.5231 0.4180 1.0
C C111 4 0.0858 0.2480 0.6232 0.4292
C C112 4 0.0933 0.0581 0.6768 1.0
C C113 4 0.1006 0.0223 0.6220 1.0
C C114 4 0.1050 0.6312 0.5405 1.0
C C115 4 0.1157 0.7268 0.2484 0.5708
C C116 4 0.1180 0.2128 0.5564 0.5708
C C117 4 0.1309 0.7400 0.2356 0.4292
C C118 4 0.1352 0.2189 0.6787 0.5708
C C119 4 0.1413 0.6000 0.6712 1.0
C C120 4 0.1462 0.0673 0.3929 1.0
C C121 4 0.1559 0.0527 0.1422 1.0
C C122 4 0.1600 0.2372 0.4163 0.5708
C C123 4 0.1604 0.2314 0.0367 0.5708
C C124 4 0.1736 0.2339 0.5868 0.4292
C C125 4 0.1766 0.2338 0.4161 0.4292
C C126 4 0.1796 0.2126 0.0449 0.4292
C C127 4 0.1891 0.5802 0.3352 1.0
C C128 4 0.1977 0.5286 0.4468 1.0
C C129 4 0.2078 0.6391 0.9877 1.0
C C130 4 0.2080 0.6552 0.5644 1.0
C C131 4 0.2245 0.6167 0.9237 1.0
C C132 4 0.2337 0.1678 0.9674 0.4292
C C133 4 0.2430 0.6118 0.0562 1.0
C C134 4 0.2449 0.6240 0.6938 1.0
C C135 4 0.2459 0.1732 0.9527 0.5708
C C136 4 0.2491 0.5569 0.4049 1.0
C C137 4 0.2673 0.1414 0.2940 1.0
C C138 4 0.2737 0.0343 0.1798 1.0
C C139 4 0.2767 0.5668 0.9297 1.0
C C140 4 0.2784 0.6515 0.6408 1.0
C C141 4 0.2866 0.1028 0.3516 1.0
C C142 4 0.2946 0.5626 0.0638 1.0
C C143 4 0.2972 0.1626 0.9115 0.4292
C C144 4 0.3119 0.5404 0.0002 1.0
C C145 4 0.3177 0.1689 0.9034 0.5708
C C146 4 0.3189 0.1051 0.8921 0.5708
C C147 4 0.3312 0.1050 0.8915 0.4292
C C148 4 0.3357 0.2376 0.5216 0.5708
C C149 4 0.3458 0.1807 0.2979 1.0
C C150 4 0.3504 0.2464 0.0256 0.4292
C C151 4 0.3586 0.0438 0.1544 1.0
C C152 4 0.3793 0.0886 0.8390 0.5708
C C153 4 0.3871 0.1032 0.4131 1.0
C C154 4 0.3899 0.7417 0.8843 0.4292
C C155 4 0.3911 0.5430 0.8591 1.0
C C156 4 0.3913 0.5141 0.7877 1.0
C C157 4 0.4018 0.1100 0.8403 0.4292
C C158 4 0.4147 0.2300 0.0893 0.5708
C C159 4 0.4336 0.2177 0.0979 0.4292
C C160 4 0.4407 0.7128 0.8508 0.5708
C C161 4 0.4442 0.1805 0.3605 1.0
C C162 4 0.4549 0.7401 0.3912 0.5708
C C163 4 0.4629 0.0232 0.1973 1.0
C C164 4 0.4649 0.1424 0.4171 1.0
C C165 4 0.4748 0.7426 0.8496 0.4292
C C166 4 0.4793 0.5063 0.7646 1.0
N N167 4 0.0639 0.5111 0.8206 1.0
N N168 4 0.0955 0.0381 0.1845 1.0
N N169 4 0.1084 0.5714 0.7263 1.0
N N170 4 0.2042 0.0628 0.3462 1.0
N N171 4 0.2298 0.2284 0.9850 1.0
N N172 4 0.2905 0.5426 0.8637 1.0
N N173 4 0.2909 0.0059 0.2447 1.0
Cl Cl174 4 0.2210 0.6403 0.1360 1.0
Cl Cl175 4 0.2490 0.6898 0.4969 1.0
Cl Cl176 4 0.3925 0.5635 0.4419 1.0
Cl Cl177 4 0.4585 0.7312 0.1326 1.0
O O178 4 0.0457 0.1261 0.7943 1.0
O O179 4 0.1273 0.0788 0.0801 1.0
O O180 4 0.1566 0.1022 0.4442 1.0
O O181 4 0.3149 0.0980 0.5999 1.0
O O182 4 0.4766 0.5647 0.9053 1.0
]
|
[0.3,0.229,0.314,0.281,0.14,0.29,0.317,0.336,0.182,0.162,0.09,0.245,0.416,0.275,0.385,0.243,0.23,0.115,0.42,0.181,1.0,0.674,0.612,0.532,0.507,0.438,0.39,0.375,0.367,0.36,0.359,0.354,0.343,0.333,0.332,0.32,0.311,0.304,0.303,0.298]
|
COD
|
2210075
|
C14H11BrO2S
|
data_[H22C28S2Br2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.0025]
_cell_length_b [10.7048]
_cell_length_c [14.6451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H11C14SBrO2]
_chemical_formula_sum '[H22 C28 S2 Br2 O4]'
_cell_volume [627.1775]
_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 0.0144 0.2381 0.4829 1.0
H H1 2 0.0866 0.2996 0.6392 1.0
H H2 2 0.1021 0.5673 0.2791 1.0
H H3 2 0.1722 0.7736 0.6668 1.0
H H4 2 0.2483 0.5604 0.1787 1.0
H H5 2 0.2683 0.9477 0.8888 1.0
H H6 2 0.3067 0.9918 0.2934 1.0
H H7 2 0.3934 0.5981 0.4125 1.0
H H8 2 0.4282 0.1337 0.9731 1.0
H H9 2 0.4361 0.0566 0.4376 1.0
H H10 2 0.4459 0.6361 0.2576 1.0
C C11 2 0.0263 0.8772 0.2015 1.0
C C12 2 0.0716 0.8654 0.3674 1.0
C C13 2 0.1154 0.8103 0.5309 1.0
C C14 2 0.1342 0.9366 0.1167 1.0
C C15 2 0.1591 0.9223 0.2906 1.0
C C16 2 0.1923 0.8931 0.4606 1.0
C C17 2 0.2243 0.8315 0.6202 1.0
C C18 2 0.2423 0.9573 0.9526 1.0
C C19 2 0.2730 0.0486 0.0938 1.0
C C20 2 0.3067 0.5627 0.2442 1.0
C C21 2 0.3344 0.0614 0.9999 1.0
C C22 2 0.3797 0.9994 0.4843 1.0
C C23 2 0.4104 0.9379 0.6413 1.0
C C24 2 0.4853 0.0241 0.5730 1.0
S S25 2 0.0757 0.8460 0.0198 1.0
Br Br26 2 0.3656 0.1845 0.1728 1.0
O O27 2 0.1577 0.2854 0.8048 1.0
O O28 2 0.4885 0.4514 0.2693 1.0
]
|
[0.27,0.309,0.27,0.309,0.264,0.278,0.274,0.274,0.285,0.285,0.3,0.264,0.3,0.318,0.318,0.458,0.57,0.458,0.526,0.627,1.0,0.889,0.881,0.79,0.786,0.764,0.716,0.711,0.703,0.7,0.696,0.675,0.601,0.595,0.569,0.551,0.532,0.504,0.461,0.452]
|
COD
|
2216089
|
C14H8Cl2N2O4
|
data_[H16C28N4Cl4O8]
loop_
_atom_type_symbol
_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 [3.7963]
_cell_length_b [7.7760]
_cell_length_c [22.4830]
_cell_angle_alpha [93.4440]
_cell_angle_beta [94.3380]
_cell_angle_gamma [92.3220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C7NClO2]
_chemical_formula_sum '[H16 C28 N4 Cl4 O8]'
_cell_volume [659.9249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0372 0.2085 0.7888 1.0
H H1 2 0.1499 0.9772 0.8460 1.0
H H2 2 0.1500 0.1977 0.6867 1.0
H H3 2 0.2997 0.5592 0.2914 1.0
H H4 2 0.3310 0.6890 0.8957 1.0
H H5 2 0.3380 0.3120 0.3880 1.0
H H6 2 0.3888 0.9554 0.6429 1.0
H H7 2 0.4338 0.5520 0.1918 1.0
C C8 2 0.0157 0.5424 0.4388 1.0
C C9 2 0.0353 0.4490 0.9386 1.0
C C10 2 0.1313 0.1080 0.7711 1.0
C C11 2 0.1356 0.6697 0.0238 1.0
C C12 2 0.1411 0.3397 0.5185 1.0
C C13 2 0.1634 0.3792 0.4613 1.0
C C14 2 0.1713 0.6232 0.9655 1.0
C C15 2 0.1978 0.9714 0.8051 1.0
C C16 2 0.2009 0.1021 0.7098 1.0
C C17 2 0.3379 0.8216 0.7793 1.0
C C18 2 0.3412 0.9587 0.6839 1.0
C C19 2 0.3932 0.4577 0.2744 1.0
C C20 2 0.4150 0.8159 0.7182 1.0
C C21 2 0.4737 0.4533 0.2139 1.0
N N22 2 0.3983 0.6828 0.8126 1.0
N N23 2 0.4432 0.3263 0.3079 1.0
Cl Cl24 2 0.2875 0.8676 0.0549 1.0
Cl Cl25 2 0.3045 0.1538 0.5444 1.0
O O26 2 0.0320 0.5691 0.3861 1.0
O O27 2 0.0774 0.4141 0.8855 1.0
O O28 2 0.3146 0.2776 0.4223 1.0
O O29 2 0.3271 0.7274 0.9303 1.0
]
|
[0.304,0.318,0.641,0.291,0.303,0.428,0.355,0.557,0.61,0.313,0.494,0.627,0.349,0.542,0.321,0.33,0.62,0.643,0.287,0.529,1.0,0.437,0.405,0.341,0.33,0.327,0.274,0.234,0.231,0.213,0.205,0.204,0.202,0.201,0.195,0.186,0.182,0.175,0.174,0.174]
|
COD
|
2108965
|
C32H50O4
|
data_[H200C128O16]
loop_
_atom_type_symbol
_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 [12.9924]
_cell_length_b [13.0243]
_cell_length_c [16.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H25(C8O)2]
_chemical_formula_sum '[H200 C128 O16]'
_cell_volume [2824.9190]
_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 0.0022 0.7190 0.9442 1.0
H H1 4 0.0080 0.4492 0.5643 1.0
H H2 4 0.0156 0.1529 0.2259 0.48
H H3 4 0.0163 0.3685 0.4116 1.0
H H4 4 0.0257 0.5724 0.6893 1.0
H H5 4 0.0274 0.2217 0.2849 0.52
H H6 4 0.0284 0.1876 0.9921 1.0
H H7 4 0.0288 0.4634 0.3546 1.0
H H8 4 0.0294 0.1103 0.5239 1.0
H H9 4 0.0309 0.1543 0.2069 0.52
H H10 4 0.0332 0.7433 0.7594 1.0
H H11 4 0.0344 0.2504 0.6632 1.0
H H12 4 0.0458 0.2470 0.2807 0.48
H H13 4 0.0532 0.9657 0.0765 1.0
H H14 4 0.0589 0.3182 0.1631 0.52
H H15 4 0.0629 0.4795 0.7415 1.0
H H16 4 0.0678 0.2965 0.1452 0.48
H H17 4 0.0727 0.6283 0.4120 1.0
H H18 4 0.0751 0.6598 0.0031 1.0
H H19 4 0.0937 0.3679 0.5456 1.0
H H20 4 0.1056 0.1904 0.8163 1.0
H H21 4 0.1062 0.4830 0.0654 1.0
H H22 4 0.1214 0.0168 0.8303 1.0
H H23 4 0.1230 0.4723 0.5863 1.0
H H24 4 0.1319 0.5777 0.7337 1.0
H H25 4 0.1321 0.8545 0.2529 1.0
H H26 4 0.1334 0.8781 0.3898 1.0
H H27 4 0.1351 0.4592 0.8576 1.0
H H28 4 0.1376 0.9166 0.6104 1.0
H H29 4 0.1383 0.3402 0.2317 0.52
H H30 4 0.1384 0.2904 0.7707 1.0
H H31 4 0.1405 0.2023 0.1305 0.48
H H32 4 0.1484 0.7366 0.5048 1.0
H H33 4 0.1612 0.7371 0.8688 1.0
H H34 4 0.1666 0.9181 0.7898 1.0
H H35 4 0.1681 0.2671 0.1608 0.52
H H36 4 0.1682 0.6441 0.5630 1.0
H H37 4 0.1721 0.3138 0.4088 1.0
H H38 4 0.1765 0.2927 0.1858 0.48
H H39 4 0.1792 0.7564 0.2928 1.0
H H40 4 0.1802 0.0402 0.4655 1.0
H H41 4 0.1807 0.3171 0.9925 1.0
H H42 4 0.1841 0.1969 0.6094 1.0
H H43 4 0.1861 0.5731 0.0620 1.0
H H44 4 0.1995 0.8278 0.1252 1.0
H H45 4 0.2009 0.4889 0.3750 1.0
H H46 4 0.2020 0.6477 0.8148 1.0
H H47 4 0.2021 0.9847 0.9589 1.0
H H48 4 0.2208 0.4638 0.0908 1.0
H H49 4 0.2381 0.3338 0.9109 1.0
H H50 4 0.2391 0.0148 0.6876 1.0
H H51 4 0.2447 0.8799 0.9266 1.0
H H52 4 0.2453 0.7214 0.1511 1.0
H H53 4 0.2486 0.1463 0.8941 1.0
H H54 4 0.2492 0.6720 0.9794 1.0
C C55 4 0.0088 0.6002 0.8112 1.0
C C56 4 0.0132 0.4294 0.9278 1.0
C C57 4 0.0141 0.4421 0.4084 1.0
C C58 4 0.0233 0.2114 0.7119 1.0
C C59 4 0.0273 0.6526 0.9595 1.0
C C60 4 0.0625 0.5529 0.7368 1.0
C C61 4 0.0716 0.1977 0.2420 1.0
C C62 4 0.0776 0.6046 0.4676 1.0
C C63 4 0.0783 0.4399 0.5481 1.0
C C64 4 0.0789 0.9560 0.6186 1.0
C C65 4 0.0821 0.6019 0.8875 1.0
C C66 4 0.0849 0.0327 0.6717 1.0
C C67 4 0.0947 0.4880 0.4656 1.0
C C68 4 0.1114 0.4885 0.9084 1.0
C C69 4 0.1131 0.2893 0.1950 0.52
C C70 4 0.1204 0.2186 0.7638 1.0
C C71 4 0.1302 0.0536 0.3136 1.0
C C72 4 0.1635 0.6638 0.5071 1.0
C C73 4 0.1767 0.5006 0.0546 1.0
C C74 4 0.1791 0.6648 0.8684 1.0
C C75 4 0.1792 0.9904 0.7998 1.0
C C76 4 0.1840 0.0471 0.7188 1.0
C C77 4 0.1913 0.8286 0.2821 1.0
C C78 4 0.1982 0.8850 0.3615 1.0
C C79 4 0.2037 0.4713 0.9674 1.0
C C80 4 0.2046 0.4666 0.4310 1.0
C C81 4 0.2127 0.1616 0.7280 1.0
C C82 4 0.2226 0.9991 0.3505 1.0
C C83 4 0.2317 0.3525 0.4266 1.0
C C84 4 0.2340 0.3568 0.9661 1.0
C C85 4 0.2406 0.2065 0.6457 1.0
C C86 4 0.2407 0.0483 0.4331 1.0
C C87 4 0.1185 0.2524 0.1691 0.48
O O88 4 0.0085 0.3607 0.9775 1.0
O O89 4 0.0194 0.1254 0.9945 1.0
O O90 4 0.0428 0.0252 0.3199 1.0
O O91 4 0.1560 0.1391 0.2752 1.0
]
|
[0.159,0.159,0.151,0.248,0.207,0.207,0.206,0.206,0.236,0.463,0.192,0.453,0.162,0.169,0.207,0.327,0.489,0.498,0.207,0.192,1.0,0.982,0.76,0.399,0.382,0.378,0.359,0.359,0.334,0.327,0.307,0.296,0.286,0.281,0.257,0.255,0.254,0.251,0.249,0.24]
|
COD
|
2216197
|
C17H15N3O
|
data_[H60C68N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5900]
_cell_length_b [6.9590]
_cell_length_c [16.3200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17N3O]
_chemical_formula_sum '[H60 C68 N12 O4]'
_cell_volume [1420.3527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0218 0.0809 0.7817 1.0
H H1 4 0.0474 0.1026 0.9422 1.0
H H2 4 0.0575 0.2368 0.2457 1.0
H H3 4 0.0649 0.1292 0.5251 1.0
H H4 4 0.1035 0.5699 0.1374 1.0
H H5 4 0.1298 0.6843 0.0595 1.0
H H6 4 0.1842 0.7423 0.1473 1.0
H H7 4 0.2402 0.2376 0.7571 1.0
H H8 4 0.3288 0.7188 0.9349 1.0
H H9 4 0.3584 0.5048 0.4930 1.0
H H10 4 0.3664 0.0036 0.7465 1.0
H H11 4 0.3768 0.2367 0.5747 1.0
H H12 4 0.4252 0.7038 0.0994 1.0
H H13 4 0.4484 0.5282 0.9127 1.0
H H14 4 0.4657 0.5304 0.6820 1.0
C C15 4 0.0831 0.6854 0.8014 1.0
C C16 4 0.1145 0.1349 0.9685 1.0
C C17 4 0.1246 0.2034 0.5180 1.0
C C18 4 0.1585 0.6366 0.1127 1.0
C C19 4 0.1878 0.6494 0.4015 1.0
C C20 4 0.2008 0.0199 0.9568 1.0
C C21 4 0.2232 0.1531 0.5566 1.0
C C22 4 0.2473 0.5593 0.8448 1.0
C C23 4 0.2653 0.7112 0.8998 1.0
C C24 4 0.2989 0.0713 0.9984 1.0
C C25 4 0.3075 0.2500 0.2869 1.0
C C26 4 0.3101 0.2319 0.0474 1.0
C C27 4 0.3293 0.0912 0.3371 1.0
C C28 4 0.3833 0.1097 0.7802 1.0
C C29 4 0.4310 0.0775 0.3790 1.0
C C30 4 0.4832 0.1252 0.8225 1.0
C C31 4 0.4931 0.7166 0.1281 1.0
N N32 4 0.0099 0.1753 0.7479 1.0
N N33 4 0.0954 0.6607 0.3517 1.0
N N34 4 0.1547 0.5440 0.7954 1.0
O O35 4 0.2439 0.5089 0.1036 1.0
]
|
[0.354,0.301,0.282,0.324,0.208,0.355,0.31,0.31,0.284,0.66,0.207,0.856,0.449,0.392,0.295,0.5,0.186,0.251,0.64,0.361,1.0,0.984,0.958,0.615,0.389,0.351,0.34,0.33,0.322,0.31,0.304,0.292,0.285,0.28,0.26,0.255,0.254,0.214,0.212,0.203]
|
COD
|
3500103
|
C8H9BrO2
|
data_[H36C32Br4O8]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [11.9181]
_cell_length_b [13.3547]
_cell_length_c [5.1261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C8BrO2]
_chemical_formula_sum '[H36 C32 Br4 O8]'
_cell_volume [815.8837]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0508 0.5935 0.9060 1.0
H H1 8 0.1400 0.0906 0.3720 1.0
H H2 8 0.1797 0.5038 0.4960 1.0
H H3 8 0.2402 0.0928 0.5740 1.0
H H4 4 0.1430 0.2500 0.5860 1.0
C C5 8 0.0246 0.6587 0.9813 1.0
C C6 8 0.0558 0.1601 0.8202 1.0
C C7 8 0.1691 0.0621 0.5303 1.0
C C8 4 0.0626 0.7500 0.8878 1.0
C C9 4 0.0968 0.2500 0.7177 1.0
Br Br10 4 0.1743 0.7500 0.6216 1.0
O O11 8 0.0897 0.0677 0.7385 1.0
]
|
[0.568,0.956,0.664,0.86,0.653,0.627,0.766,0.451,0.502,0.525,0.821,0.666,0.57,0.912,0.394,0.908,0.483,0.847,0.795,0.701,1.0,0.924,0.92,0.92,0.843,0.798,0.784,0.773,0.711,0.613,0.599,0.591,0.572,0.57,0.532,0.521,0.517,0.497,0.495,0.491]
|
COD
|
2108140
|
C15H17CoN2O6
|
data_[Co4H68C60N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8990]
_cell_length_b [7.6380]
_cell_length_c [16.0850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH17C15(NO3)2]
_chemical_formula_sum '[Co4 H68 C60 N8 O24]'
_cell_volume [1504.2665]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1909 0.0042 0.3198 1.0
H H1 4 0.0045 0.6497 0.7875 1.0
H H2 4 0.0119 0.5282 0.8576 1.0
H H3 4 0.0710 0.6127 0.0067 1.0
H H4 4 0.0875 0.5665 0.3146 1.0
H H5 4 0.1720 0.1125 0.0621 1.0
H H6 4 0.2199 0.0095 0.6605 1.0
H H7 4 0.2435 0.1047 0.5952 1.0
H H8 4 0.2804 0.6590 0.2913 1.0
H H9 4 0.3260 0.2430 0.7567 1.0
H H10 4 0.3520 0.5458 0.7031 1.0
H H11 4 0.3620 0.5543 0.0008 1.0
H H12 4 0.3983 0.0583 0.8621 1.0
H H13 4 0.4032 0.1311 0.1847 1.0
H H14 4 0.4459 0.5962 0.2012 1.0
H H15 4 0.4712 0.0989 0.7309 1.0
H H16 4 0.4860 0.7417 0.5729 1.0
H H17 4 0.4958 0.5264 0.8484 1.0
C C18 4 0.0762 0.7487 0.4006 1.0
C C19 4 0.0866 0.7223 0.9885 1.0
C C20 4 0.0980 0.5861 0.3738 1.0
C C21 4 0.1205 0.6412 0.5492 1.0
C C22 4 0.1285 0.6731 0.6438 1.0
C C23 4 0.1352 0.0496 0.9329 1.0
C C24 4 0.1469 0.0226 0.0217 1.0
C C25 4 0.1633 0.2199 0.9015 1.0
C C26 4 0.3231 0.6772 0.3491 1.0
C C27 4 0.3712 0.6543 0.9708 1.0
C C28 4 0.3931 0.0570 0.2305 1.0
C C29 4 0.3951 0.5456 0.3914 1.0
C C30 4 0.4453 0.7213 0.5148 1.0
C C31 4 0.4613 0.5683 0.4760 1.0
C C32 4 0.4970 0.5020 0.2077 1.0
N N33 4 0.0481 0.6099 0.8385 1.0
N N34 4 0.3125 0.6720 0.8872 1.0
O O35 4 0.1067 0.6824 0.1675 1.0
O O36 4 0.1431 0.2416 0.8192 1.0
O O37 4 0.1616 0.5436 0.6947 1.0
O O38 4 0.2059 0.1580 0.4536 1.0
O O39 4 0.2430 0.1070 0.6478 1.0
O O40 4 0.3331 0.1519 0.2796 1.0
]
|
[0.391,0.43,0.392,0.182,0.673,0.543,0.529,0.4,0.563,0.511,0.232,0.182,0.285,0.841,0.615,0.459,0.696,0.47,0.515,0.563,1.0,0.967,0.825,0.688,0.62,0.619,0.596,0.488,0.483,0.481,0.468,0.456,0.424,0.406,0.37,0.352,0.35,0.343,0.334,0.321]
|
COD
|
2012191
|
C23H26BrNO2
|
data_[H52C46Br2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5610]
_cell_length_b [9.8220]
_cell_length_c [13.2020]
_cell_angle_alpha [78.3400]
_cell_angle_beta [78.2100]
_cell_angle_gamma [61.9200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C23BrNO2]
_chemical_formula_sum '[H52 C46 Br2 N2 O4]'
_cell_volume [1062.6823]
_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 0.0135 0.1632 0.0481 1.0
H H1 2 0.0269 0.1074 0.4131 1.0
H H2 2 0.0421 0.3689 0.0887 1.0
H H3 2 0.0778 0.3066 0.9031 1.0
H H4 2 0.0945 0.2307 0.1790 1.0
H H5 2 0.0957 0.9226 0.3048 1.0
H H6 2 0.1403 0.4751 0.3456 1.0
H H7 2 0.1468 0.3604 0.5166 1.0
H H8 2 0.1867 0.4539 0.1629 1.0
H H9 2 0.1944 0.0507 0.0587 1.0
H H10 2 0.2384 0.4245 0.9693 1.0
H H11 2 0.2707 0.3848 0.7814 1.0
H H12 2 0.2801 0.0960 0.5533 1.0
H H13 2 0.3455 0.8618 0.7758 1.0
H H14 2 0.3554 0.2155 0.7505 1.0
H H15 2 0.3710 0.6321 0.1543 1.0
H H16 2 0.3738 0.3671 0.1513 1.0
H H17 2 0.4004 0.8197 0.2164 1.0
H H18 2 0.4019 0.0554 0.2504 1.0
H H19 2 0.4038 0.1131 0.9226 1.0
H H20 2 0.4058 0.9434 0.4215 1.0
H H21 2 0.4168 0.6824 0.6636 1.0
H H22 2 0.4361 0.7895 0.0170 1.0
H H23 2 0.4480 0.4845 0.8412 1.0
H H24 2 0.4714 0.6656 0.2928 1.0
H H25 2 0.4841 0.3800 0.0132 1.0
C C26 2 0.0076 0.9969 0.6895 1.0
C C27 2 0.0483 0.8872 0.6244 1.0
C C28 2 0.0707 0.1123 0.8128 1.0
C C29 2 0.1175 0.9899 0.7467 1.0
C C30 2 0.1193 0.1574 0.0386 1.0
C C31 2 0.1219 0.2634 0.1065 1.0
C C32 2 0.1636 0.2062 0.9265 1.0
C C33 2 0.1947 0.3676 0.3602 1.0
C C34 2 0.1984 0.2990 0.4626 1.0
C C35 2 0.2012 0.7699 0.6158 1.0
C C36 2 0.2705 0.8695 0.7370 1.0
C C37 2 0.2711 0.2776 0.2795 1.0
C C38 2 0.2774 0.1417 0.4843 1.0
C C39 2 0.2780 0.3522 0.1687 1.0
C C40 2 0.3128 0.7614 0.6710 1.0
C C41 2 0.3180 0.2184 0.9091 1.0
C C42 2 0.3192 0.3172 0.9850 1.0
C C43 2 0.3500 0.1180 0.3037 1.0
C C44 2 0.3526 0.0509 0.4060 1.0
C C45 2 0.3545 0.2808 0.7970 1.0
C C46 2 0.4776 0.6244 0.1450 1.0
C C47 2 0.4828 0.3158 0.9667 1.0
C C48 2 0.4859 0.7145 0.2225 1.0
Br Br49 2 0.2582 0.6210 0.5247 1.0
N N50 2 0.2782 0.2606 0.0930 1.0
O O51 2 0.0586 0.7778 0.1795 1.0
O O52 2 0.1876 0.0899 0.8627 1.0
]
|
[0.203,0.239,0.212,0.282,0.328,0.236,0.198,0.204,0.229,0.239,0.159,0.317,0.265,0.27,0.342,0.467,0.212,0.274,0.531,0.276,1.0,0.893,0.816,0.689,0.419,0.386,0.367,0.354,0.321,0.277,0.272,0.26,0.252,0.251,0.245,0.235,0.208,0.188,0.187,0.169]
|
COD
|
2239380
|
C19H16N2O5S
|
data_[H128C152S8N16O40]
loop_
_atom_type_symbol
_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 [10.0830]
_cell_length_b [10.2775]
_cell_length_c [34.6579]
_cell_angle_alpha [97.5400]
_cell_angle_beta [96.0280]
_cell_angle_gamma [97.1380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C19SN2O5]
_chemical_formula_sum '[H128 C152 S8 N16 O40]'
_cell_volume [3505.9086]
_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 0.0022 0.4004 0.4059 1.0
H H1 2 0.0053 0.0558 0.4469 1.0
H H2 2 0.0078 0.3089 0.2501 0.203
H H3 2 0.0155 0.5968 0.2376 1.0
H H4 2 0.0173 0.0999 0.3146 1.0
H H5 2 0.0228 0.7102 0.8730 1.0
H H6 2 0.0234 0.6243 0.4851 1.0
H H7 2 0.0344 0.2099 0.6127 1.0
H H8 2 0.0625 0.6688 0.6903 1.0
H H9 2 0.0665 0.2341 0.2374 0.797
H H10 2 0.0675 0.2135 0.7287 1.0
H H11 2 0.0805 0.9835 0.2928 1.0
H H12 2 0.0912 0.5440 0.0507 1.0
H H13 2 0.0922 0.2056 0.8797 1.0
H H14 2 0.0988 0.3246 0.0274 1.0
H H15 2 0.1004 0.0120 0.3388 1.0
H H16 2 0.1013 0.2024 0.1944 0.797
H H17 2 0.1140 0.4329 0.8869 1.0
H H18 2 0.1175 0.3031 0.5622 1.0
H H19 2 0.1206 0.3151 0.2223 0.203
H H20 2 0.1322 0.4765 0.1349 1.0
H H21 2 0.1368 0.7500 0.1758 1.0
H H22 2 0.1374 0.2430 0.2593 0.203
H H23 2 0.1385 0.5917 0.7689 1.0
H H24 2 0.1431 0.4870 0.6587 1.0
H H25 2 0.1522 0.9800 0.6366 1.0
H H26 2 0.1666 0.1327 0.2278 0.797
H H27 2 0.1679 0.2392 0.3867 1.0
H H28 2 0.1857 0.1285 0.4132 1.0
H H29 2 0.1896 0.7517 0.0865 1.0
H H30 2 0.1922 0.8116 0.3815 1.0
H H31 2 0.1977 0.9204 0.5289 1.0
H H32 2 0.1988 0.5742 0.5700 1.0
H H33 2 0.2078 0.7239 0.2159 1.0
H H34 2 0.2092 0.8477 0.7234 1.0
H H35 2 0.2129 0.2517 0.1088 1.0
H H36 2 0.2167 0.1332 0.1329 1.0
H H37 2 0.2325 0.2779 0.4305 1.0
H H38 2 0.2505 0.5595 0.9386 1.0
H H39 2 0.2553 0.3606 0.7259 1.0
H H40 2 0.2599 0.6707 0.1767 1.0
H H41 2 0.2759 0.8057 0.8979 1.0
H H42 2 0.3254 0.5054 0.8404 1.0
H H43 2 0.3256 0.7596 0.1137 1.0
H H44 2 0.3270 0.7863 0.0702 1.0
H H45 2 0.3288 0.4060 0.3816 1.0
H H46 2 0.3301 0.1650 0.1065 1.0
H H47 2 0.3342 0.1286 0.6314 1.0
H H48 2 0.3352 0.4785 0.5049 1.0
H H49 2 0.3488 0.8733 0.6099 1.0
H H50 2 0.3538 0.2876 0.2272 1.0
H H51 2 0.3667 0.4629 0.9859 1.0
H H52 2 0.3809 0.5137 0.2291 1.0
H H53 2 0.3891 0.3570 0.6040 1.0
H H54 2 0.4195 0.9207 0.2584 0.15
H H55 2 0.4300 0.0881 0.7169 0.85
H H56 2 0.4356 0.9705 0.9387 1.0
H H57 2 0.4376 0.8550 0.7232 1.0
H H58 2 0.4460 0.7655 0.6075 1.0
H H59 2 0.4497 0.2196 0.7467 0.85
H H60 2 0.4535 0.1328 0.7229 0.15
H H61 2 0.4646 0.8271 0.9942 1.0
H H62 2 0.4655 0.3847 0.8054 1.0
H H63 2 0.4671 0.8950 0.2451 0.85
H H64 2 0.4716 0.9640 0.3030 0.15
H H65 2 0.4780 0.5848 0.0953 1.0
H H66 2 0.4872 0.3669 0.0718 1.0
H H67 2 0.4885 0.5238 0.4387 1.0
H H68 2 0.4918 0.9401 0.1199 1.0
H H69 2 0.4923 0.9027 0.6341 1.0
C C70 2 0.0070 0.5354 0.2150 1.0
C C71 2 0.0158 0.6483 0.8505 1.0
C C72 2 0.0245 0.7610 0.4058 1.0
C C73 2 0.0254 0.2947 0.5637 1.0
C C74 2 0.0278 0.2281 0.4253 1.0
C C75 2 0.0347 0.8687 0.5561 1.0
C C76 2 0.0366 0.6634 0.5805 1.0
C C77 2 0.0391 0.0120 0.3156 1.0
C C78 2 0.0578 0.6616 0.4645 1.0
C C79 2 0.0760 0.4648 0.1541 1.0
C C80 2 0.0850 0.5777 0.7887 1.0
C C81 2 0.0868 0.1661 0.2181 0.797
C C82 2 0.0872 0.5604 0.1860 1.0
C C83 2 0.0875 0.0812 0.6834 1.0
C C84 2 0.0970 0.6701 0.8220 1.0
C C85 2 0.1219 0.1951 0.7092 1.0
C C86 2 0.1462 0.2568 0.9010 1.0
C C87 2 0.1548 0.6688 0.6905 1.0
C C88 2 0.1567 0.8551 0.5416 1.0
C C89 2 0.1573 0.6482 0.5663 1.0
C C90 2 0.1586 0.7740 0.4021 1.0
C C91 2 0.1603 0.3916 0.9054 1.0
C C92 2 0.1661 0.2174 0.4128 1.0
C C93 2 0.1716 0.5091 0.0546 1.0
C C94 2 0.1718 0.0578 0.6544 1.0
C C95 2 0.1760 0.3776 0.0405 1.0
C C96 2 0.1815 0.6878 0.1889 1.0
C C97 2 0.1834 0.9043 0.8161 1.0
C C98 2 0.1947 0.6753 0.4612 1.0
C C99 2 0.2021 0.5608 0.6712 1.0
C C100 2 0.2153 0.1976 0.9297 1.0
C C101 2 0.2158 0.7433 0.5466 1.0
C C102 2 0.2229 0.9902 0.9960 1.0
C C103 2 0.2240 0.0831 0.0285 1.0
C C104 2 0.2244 0.0578 0.9295 1.0
C C105 2 0.2340 0.2843 0.7075 1.0
C C106 2 0.2359 0.1638 0.1088 1.0
C C107 2 0.2419 0.4677 0.9366 1.0
C C108 2 0.2432 0.7771 0.7100 1.0
C C109 2 0.2434 0.7296 0.4301 1.0
C C110 2 0.2813 0.7350 0.0874 1.0
C C111 2 0.2816 0.1455 0.6515 1.0
C C112 2 0.2844 0.5891 0.0743 1.0
C C113 2 0.2941 0.3254 0.0459 1.0
C C114 2 0.2965 0.2738 0.9612 1.0
C C115 2 0.3014 0.9892 0.8268 1.0
C C116 2 0.3058 0.6338 0.4876 1.0
C C117 2 0.3098 0.0417 0.9674 1.0
C C118 2 0.3114 0.4108 0.9649 1.0
C C119 2 0.3150 0.2596 0.6783 1.0
C C120 2 0.3302 0.7827 0.8491 1.0
C C121 2 0.3394 0.5657 0.6712 1.0
C C122 2 0.3576 0.5603 0.3277 1.0
C C123 2 0.3617 0.1876 0.9878 1.0
C C124 2 0.3785 0.7823 0.7100 1.0
C C125 2 0.3863 0.7211 0.4300 1.0
C C126 2 0.3899 0.5475 0.8272 1.0
C C127 2 0.4020 0.5330 0.0810 1.0
C C128 2 0.4066 0.6835 0.8280 1.0
C C129 2 0.4071 0.9207 0.8456 1.0
C C130 2 0.4079 0.4029 0.0671 1.0
C C131 2 0.4152 0.4626 0.6516 1.0
C C132 2 0.4171 0.3291 0.2135 1.0
C C133 2 0.4258 0.6752 0.6896 1.0
C C134 2 0.4335 0.4630 0.2145 1.0
C C135 2 0.4360 0.3353 0.3182 1.0
C C136 2 0.4370 0.6700 0.4680 1.0
C C137 2 0.4382 0.4670 0.3458 1.0
C C138 2 0.4387 0.6593 0.3149 1.0
C C139 2 0.4410 0.8588 0.6099 1.0
C C140 2 0.4468 0.8042 0.5294 1.0
C C141 2 0.4600 0.8930 0.2820 0.15
C C142 2 0.4731 0.4761 0.8059 1.0
C C143 2 0.4865 0.1114 0.1823 1.0
C C144 2 0.4869 0.2195 0.5031 1.0
C C145 2 0.4975 0.2554 0.1914 1.0
C C146 2 0.0740 0.2620 0.2388 0.203
C C147 2 0.4941 0.1499 0.7349 0.85
S S148 2 0.0486 0.9635 0.7920 0.797
S S149 2 0.0055 0.8874 0.7892 0.203
S S150 2 0.1385 0.0543 0.0681 1.0
S S151 2 0.3743 0.7802 0.2911 1.0
S S152 2 0.4916 0.0755 0.4306 1.0
N N153 2 0.1519 0.8638 0.9901 1.0
N N154 2 0.1946 0.7845 0.8264 1.0
N N155 2 0.2187 0.5448 0.3261 1.0
N N156 2 0.3062 0.1955 0.0265 1.0
N N157 2 0.3258 0.1234 0.8245 1.0
N N158 2 0.3318 0.7197 0.5269 1.0
N N159 2 0.3649 0.1505 0.5087 1.0
N N160 2 0.4299 0.3523 0.6758 1.0
O O161 2 0.0705 0.8341 0.0129 1.0
O O162 2 0.1540 0.6210 0.3099 1.0
O O163 2 0.1629 0.4541 0.3422 1.0
O O164 2 0.1699 0.7838 0.9615 1.0
O O165 2 0.1763 0.9660 0.9036 1.0
O O166 2 0.2372 0.1761 0.8067 1.0
O O167 2 0.2734 0.5022 0.4915 1.0
O O168 2 0.3084 0.1908 0.5369 1.0
O O169 2 0.3173 0.7522 0.8863 1.0
O O170 2 0.3176 0.0489 0.4855 1.0
O O171 2 0.3380 0.2552 0.3071 1.0
O O172 2 0.3484 0.4130 0.6147 1.0
O O173 2 0.4068 0.0289 0.1923 1.0
O O174 2 0.4078 0.4394 0.3833 1.0
O O175 2 0.4148 0.9656 0.9608 1.0
O O176 2 0.4335 0.1883 0.8406 1.0
O O177 2 0.4557 0.7450 0.4044 1.0
O O178 2 0.4712 0.9862 0.8826 1.0
O O179 2 0.4890 0.4378 0.5389 1.0
O O180 2 0.4999 0.2239 0.9930 1.0
]
|
[0.231,0.347,0.242,0.282,0.303,0.264,0.26,0.154,0.26,0.309,0.26,0.259,0.173,0.436,0.442,0.348,0.346,0.265,0.262,0.132,1.0,0.722,0.698,0.541,0.496,0.495,0.471,0.415,0.391,0.381,0.379,0.367,0.322,0.271,0.263,0.239,0.235,0.224,0.206,0.206]
|
COD
|
2205963
|
C24H14Cl2Cu3N4O2
|
data_[Cu3H14C24N4Cl2O2]
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 [7.0588]
_cell_length_b [8.3638]
_cell_length_c [10.5690]
_cell_angle_alpha [112.3010]
_cell_angle_beta [94.0960]
_cell_angle_gamma [104.9300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3H14C24N4(ClO)2]
_chemical_formula_sum '[Cu3 H14 C24 N4 Cl2 O2]'
_cell_volume [547.7345]
_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 0.0208 0.4411 0.3813 1.0
Cu Cu1 1 0.5000 0.5000 0.5000 1.0
H H2 2 0.0428 0.1412 0.0880 1.0
H H3 2 0.1585 0.1490 0.8898 1.0
H H4 2 0.2325 0.1121 0.6321 1.0
H H5 2 0.2880 0.4241 0.8782 1.0
H H6 2 0.3464 0.1618 0.4506 1.0
H H7 2 0.3901 0.7751 0.0037 1.0
H H8 2 0.4090 0.0242 0.1978 1.0
C C9 2 0.0978 0.2531 0.0850 1.0
C C10 2 0.1404 0.8331 0.5396 1.0
C C11 2 0.1664 0.2566 0.9645 1.0
C C12 2 0.1903 0.5651 0.1895 1.0
C C13 2 0.2019 0.7223 0.3115 1.0
C C14 2 0.2247 0.0136 0.5498 1.0
C C15 2 0.2450 0.4200 0.9584 1.0
C C16 2 0.2610 0.5826 0.0734 1.0
C C17 2 0.2833 0.8939 0.3153 1.0
C C18 2 0.2929 0.0435 0.4422 1.0
C C19 2 0.3433 0.7608 0.0800 1.0
C C20 2 0.3542 0.9094 0.1959 1.0
N N21 2 0.1079 0.4013 0.1938 1.0
N N22 2 0.1318 0.6921 0.4204 1.0
Cl Cl23 2 0.3858 0.5625 0.6850 1.0
O O24 2 0.0716 0.8031 0.6401 1.0
]
|
[0.303,0.498,0.244,0.133,0.625,0.489,0.414,0.549,0.332,0.633,0.102,0.476,0.558,0.42,0.513,0.362,0.515,0.371,0.609,0.394,1.0,0.295,0.26,0.243,0.234,0.221,0.184,0.182,0.176,0.172,0.156,0.153,0.153,0.148,0.142,0.141,0.138,0.138,0.127,0.126]
|
COD
|
2200298
|
C18H20
|
data_[H80C72]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [7.4400]
_cell_length_b [13.3320]
_cell_length_c [13.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C9]
_chemical_formula_sum '[H80 C72]'
_cell_volume [1367.9304]
_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 0.0040 0.0261 0.7644 1.0
H H1 4 0.0163 0.5730 0.1053 1.0
H H2 4 0.0181 0.2845 0.5339 1.0
H H3 4 0.0269 0.3427 0.3692 1.0
H H4 4 0.0481 0.1004 0.5622 1.0
H H5 4 0.0497 0.4942 0.9532 1.0
H H6 4 0.0888 0.5591 0.2771 1.0
H H7 4 0.1043 0.9734 0.3968 1.0
H H8 4 0.1044 0.3406 0.6253 1.0
H H9 4 0.1094 0.9010 0.2007 1.0
H H10 4 0.1365 0.2398 0.9421 1.0
H H11 4 0.1750 0.2537 0.1347 1.0
H H12 4 0.1761 0.3643 0.5183 1.0
H H13 4 0.1850 0.6644 0.7607 1.0
H H14 4 0.1853 0.8273 0.1189 1.0
H H15 4 0.2006 0.9696 0.6466 1.0
H H16 4 0.2082 0.3063 0.7933 1.0
H H17 4 0.2225 0.8962 0.8321 1.0
H H18 4 0.2336 0.9130 0.5460 1.0
H H19 4 0.2345 0.1739 0.4232 1.0
C C20 4 0.0187 0.5258 0.5889 1.0
C C21 4 0.0486 0.5412 0.4211 1.0
C C22 4 0.0503 0.5588 0.6819 1.0
C C23 4 0.0612 0.0328 0.5333 1.0
C C24 4 0.0698 0.3477 0.5571 1.0
C C25 4 0.0719 0.9331 0.9529 1.0
C C26 4 0.0901 0.0412 0.4250 1.0
C C27 4 0.0907 0.8757 0.1348 1.0
C C28 4 0.0972 0.9625 0.0635 1.0
C C29 4 0.0979 0.5796 0.5114 1.0
C C30 4 0.1197 0.5838 0.3396 1.0
C C31 4 0.1643 0.6419 0.6963 1.0
C C32 4 0.2144 0.6615 0.5239 1.0
C C33 4 0.2152 0.2958 0.9383 1.0
C C34 4 0.2222 0.9799 0.5765 1.0
C C35 4 0.2401 0.6651 0.3499 1.0
C C36 4 0.2427 0.8963 0.9030 1.0
C C37 4 0.2467 0.6918 0.6215 1.0
]
|
[0.147,0.409,0.266,0.285,0.302,0.595,0.167,0.428,0.549,0.208,0.161,0.305,0.297,0.348,0.726,0.558,0.477,0.435,0.38,0.356,1.0,0.802,0.795,0.694,0.591,0.548,0.434,0.414,0.312,0.245,0.197,0.195,0.186,0.14,0.132,0.129,0.125,0.118,0.111,0.099]
|
COD
|
2224834
|
C13H17NO2Si
|
data_[Si4H68C52N4O8]
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 [11.5620]
_cell_length_b [6.4110]
_cell_length_c [21.7077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH17C13NO2]
_chemical_formula_sum '[Si4 H68 C52 N4 O8]'
_cell_volume [1435.4634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4814 0.7021 0.8825 1.0
H H1 4 0.0569 0.0285 0.5775 1.0
H H2 4 0.0631 0.5293 0.7359 1.0
H H3 4 0.1896 0.5092 0.1955 1.0
H H4 4 0.1929 0.2342 0.7724 1.0
H H5 4 0.2308 0.1640 0.5208 1.0
H H6 4 0.2493 0.1531 0.0723 1.0
H H7 4 0.2533 0.6900 0.8402 1.0
H H8 4 0.3052 0.5937 0.3757 1.0
H H9 4 0.3194 0.7083 0.9209 1.0
H H10 4 0.3975 0.2076 0.9999 1.0
H H11 4 0.4029 0.6103 0.1070 1.0
H H12 4 0.4116 0.0117 0.0457 1.0
H H13 4 0.4214 0.7326 0.7632 1.0
H H14 4 0.4299 0.2222 0.1942 1.0
H H15 4 0.4483 0.1522 0.3492 1.0
H H16 4 0.4687 0.5500 0.2989 1.0
H H17 4 0.4914 0.6366 0.0701 1.0
C C18 4 0.0143 0.5451 0.3652 1.0
C C19 4 0.0163 0.6934 0.4118 1.0
C C20 4 0.0587 0.1286 0.6089 1.0
C C21 4 0.0625 0.0693 0.2043 1.0
C C22 4 0.1073 0.1225 0.9042 1.0
C C23 4 0.1092 0.6246 0.4819 1.0
C C24 4 0.1369 0.1078 0.6793 1.0
C C25 4 0.1389 0.2459 0.2256 1.0
C C26 4 0.2536 0.1897 0.0300 1.0
C C27 4 0.3203 0.7415 0.3795 1.0
C C28 4 0.3921 0.1597 0.0409 1.0
C C29 4 0.4860 0.6971 0.3030 1.0
C C30 4 0.4874 0.5839 0.1105 1.0
N N31 4 0.1585 0.0660 0.9735 1.0
O O32 4 0.1378 0.2215 0.3835 1.0
O O33 4 0.1390 0.7082 0.5372 1.0
]
|
[0.326,0.321,0.326,0.496,0.482,0.171,0.638,0.138,0.478,0.299,0.656,0.392,0.34,0.648,0.203,0.207,0.326,0.454,0.482,0.34,1.0,0.52,0.43,0.392,0.372,0.361,0.322,0.312,0.312,0.27,0.204,0.184,0.176,0.175,0.167,0.167,0.162,0.161,0.16,0.15]
|
COD
|
2244220
|
C2Cl2CoO4Rb2
|
data_[Rb4Co2C4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
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 [Immm]
_cell_length_a [5.3445]
_cell_length_b [6.4380]
_cell_length_c [12.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2CoC2(ClO2)2]
_chemical_formula_sum '[Rb4 Co2 C4 Cl4 O8]'
_cell_volume [433.0784]
_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
[
Rb Rb0 4 0.0000 0.0000 0.1536 1.0
Co Co1 2 0.0000 0.5000 0.0000 1.0
C C2 4 0.0000 0.1225 0.5000 1.0
Cl Cl3 4 0.0000 0.5000 0.1975 1.0
O O4 8 0.2089 0.2102 0.5000 1.0
]
|
[0.591,0.723,0.597,0.862,0.587,0.544,0.884,0.932,0.711,0.3,0.873,0.915,0.848,0.959,0.578,0.967,0.908,0.913,0.988,0.913,1.0,0.599,0.52,0.479,0.444,0.394,0.333,0.32,0.283,0.282,0.244,0.21,0.185,0.18,0.144,0.114,0.113,0.103,0.093,0.093]
|
COD
|
2230758
|
C11H13N3O3S
|
data_[H52C44S4N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4470]
_cell_length_b [7.8664]
_cell_length_c [16.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C11S(NO)3]
_chemical_formula_sum '[H52 C44 S4 N12 O12]'
_cell_volume [1304.4780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1604 0.1258 1.0
H H1 4 0.0543 0.6582 0.1050 1.0
H H2 4 0.1236 0.1197 0.3659 1.0
H H3 4 0.1317 0.5735 0.6026 1.0
H H4 4 0.2143 0.0518 0.5987 1.0
H H5 4 0.2385 0.5634 0.0282 1.0
H H6 4 0.3190 0.1038 0.5651 1.0
H H7 4 0.3418 0.6907 0.1710 1.0
H H8 4 0.3554 0.5042 0.7807 1.0
H H9 4 0.3730 0.0147 0.3825 1.0
H H10 4 0.4004 0.1230 0.9506 1.0
H H11 4 0.4117 0.5199 0.2156 1.0
H H12 4 0.4628 0.6090 0.8600 1.0
C C13 4 0.0030 0.5513 0.3729 1.0
C C14 4 0.0129 0.7479 0.6153 1.0
C C15 4 0.0588 0.5879 0.6133 1.0
C C16 4 0.0941 0.2291 0.3677 1.0
C C17 4 0.1108 0.5265 0.3570 1.0
C C18 4 0.1580 0.1334 0.8532 1.0
C C19 4 0.2681 0.1743 0.8287 1.0
C C20 4 0.2788 0.0099 0.5808 1.0
C C21 4 0.3805 0.5886 0.1600 1.0
C C22 4 0.4173 0.5026 0.8444 1.0
C C23 4 0.4976 0.7138 0.6069 1.0
S S24 4 0.3822 0.5643 0.5738 1.0
N N25 4 0.1776 0.6771 0.3432 1.0
N N26 4 0.3877 0.1814 0.9029 1.0
N N27 4 0.4903 0.6357 0.1405 1.0
O O28 4 0.1397 0.6844 0.8539 1.0
O O29 4 0.2481 0.2128 0.7511 1.0
O O30 4 0.2642 0.6541 0.3203 1.0
]
|
[0.373,0.366,0.142,0.184,0.286,0.24,0.337,0.656,0.393,0.424,0.489,0.245,0.65,0.366,0.267,0.299,0.659,0.466,0.223,0.336,1.0,0.84,0.485,0.471,0.435,0.427,0.422,0.387,0.364,0.338,0.334,0.327,0.327,0.318,0.317,0.317,0.314,0.275,0.267,0.267]
|
COD
|
2011778
|
C12H24N2O8
|
data_[H96C48N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7729]
_cell_length_b [5.5841]
_cell_length_c [24.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C6NO4]
_chemical_formula_sum '[H96 C48 N8 O32]'
_cell_volume [1599.9965]
_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 0.0074 0.0486 0.6935 1.0
H H1 4 0.0167 0.6307 0.5614 1.0
H H2 4 0.0311 0.1363 0.5804 1.0
H H3 4 0.0683 0.0640 0.8969 1.0
H H4 4 0.0908 0.2085 0.4341 1.0
H H5 4 0.0942 0.5546 0.8543 1.0
H H6 4 0.0966 0.5641 0.6779 1.0
H H7 4 0.1334 0.1410 0.6281 1.0
H H8 4 0.1395 0.5230 0.0768 1.0
H H9 4 0.1725 0.7052 0.1876 1.0
H H10 4 0.1792 0.6365 0.6354 1.0
H H11 4 0.2250 0.2170 0.2524 1.0
H H12 4 0.3010 0.2100 0.4930 1.0
H H13 4 0.3086 0.6842 0.3363 1.0
H H14 4 0.3445 0.0081 0.3984 1.0
H H15 4 0.3542 0.6842 0.7871 1.0
H H16 4 0.3805 0.1637 0.3504 1.0
H H17 4 0.3860 0.5115 0.1422 1.0
H H18 4 0.4066 0.5687 0.3076 1.0
H H19 4 0.4383 0.6235 0.4208 1.0
H H20 4 0.4490 0.2252 0.5677 1.0
H H21 4 0.4542 0.0539 0.1074 1.0
H H22 4 0.4630 0.1399 0.4057 1.0
H H23 4 0.4678 0.5465 0.1970 1.0
C C24 4 0.0328 0.1938 0.9140 1.0
C C25 4 0.0398 0.0504 0.3329 1.0
C C26 4 0.0898 0.0420 0.6011 1.0
C C27 4 0.1059 0.2220 0.3016 1.0
C C28 4 0.1294 0.6962 0.6603 1.0
C C29 4 0.2561 0.5053 0.5074 1.0
C C30 4 0.2561 0.7377 0.9857 1.0
C C31 4 0.3714 0.2434 0.1972 1.0
C C32 4 0.3752 0.7167 0.3187 1.0
C C33 4 0.4077 0.0579 0.3801 1.0
C C34 4 0.4388 0.0709 0.6696 1.0
C C35 4 0.4971 0.1848 0.0949 1.0
N N36 4 0.0356 0.6585 0.1291 1.0
N N37 4 0.4622 0.6573 0.8579 1.0
O O38 4 0.0956 0.0626 0.8014 1.0
O O39 4 0.1735 0.1036 0.2742 1.0
O O40 4 0.1981 0.7024 0.9415 1.0
O O41 4 0.2087 0.0479 0.0457 1.0
O O42 4 0.2909 0.1589 0.7185 1.0
O O43 4 0.3102 0.1472 0.9798 1.0
O O44 4 0.3141 0.5889 0.0153 1.0
O O45 4 0.3957 0.0304 0.1983 1.0
]
|
[0.393,0.216,0.435,0.393,0.58,0.262,0.75,0.476,0.283,0.788,0.75,0.365,0.435,0.365,0.243,0.535,0.58,0.489,0.831,0.41,1.0,0.385,0.307,0.177,0.155,0.143,0.141,0.124,0.123,0.114,0.108,0.103,0.103,0.096,0.093,0.088,0.086,0.081,0.067,0.065]
|
COD
|
2229088
|
C13H13ClO3
|
data_[H52C52Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9956]
_cell_length_b [7.7487]
_cell_length_c [17.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13ClO3]
_chemical_formula_sum '[H52 C52 Cl4 O12]'
_cell_volume [1242.4921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0429 0.0060 0.1969 1.0
H H1 4 0.0964 0.2437 0.5239 1.0
H H2 4 0.1145 0.5503 0.4397 1.0
H H3 4 0.1753 0.2366 0.6219 1.0
H H4 4 0.1790 0.5353 0.0626 1.0
H H5 4 0.2548 0.7043 0.2290 1.0
H H6 4 0.2706 0.0454 0.5176 1.0
H H7 4 0.3071 0.2273 0.8547 1.0
H H8 4 0.3085 0.1832 0.2752 1.0
H H9 4 0.3387 0.0321 0.6151 1.0
H H10 4 0.4023 0.1068 0.3638 1.0
H H11 4 0.4120 0.7491 0.3662 1.0
H H12 4 0.4711 0.7499 0.5098 1.0
C C13 4 0.0494 0.5537 0.3163 1.0
C C14 4 0.0926 0.5985 0.2537 1.0
C C15 4 0.1438 0.5801 0.3978 1.0
C C16 4 0.1899 0.2258 0.5710 1.0
C C17 4 0.2275 0.6726 0.2715 1.0
C C18 4 0.2500 0.0514 0.5662 1.0
C C19 4 0.2745 0.5147 0.5833 1.0
C C20 4 0.2836 0.6512 0.4192 1.0
C C21 4 0.3210 0.6985 0.3537 1.0
C C22 4 0.3665 0.2111 0.3326 1.0
C C23 4 0.3910 0.6825 0.5050 1.0
C C24 4 0.3915 0.6286 0.5776 1.0
C C25 4 0.4940 0.1781 0.8391 1.0
Cl Cl26 4 0.0286 0.0622 0.3498 1.0
O O27 4 0.1736 0.5664 0.5973 1.0
O O28 4 0.2973 0.1486 0.0698 1.0
O O29 4 0.4960 0.6247 0.7230 1.0
]
|
[0.335,0.274,0.255,0.357,0.537,0.465,0.57,0.357,0.43,0.224,0.326,0.399,0.497,0.246,0.466,0.537,0.5,0.285,0.281,0.213,1.0,0.963,0.658,0.607,0.569,0.5,0.461,0.403,0.368,0.366,0.349,0.348,0.341,0.304,0.3,0.265,0.254,0.245,0.242,0.215]
|
COD
|
2010860
|
C8H13N3O2S
|
data_[H52C32S4N12O8]
loop_
_atom_type_symbol
_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 [8.2300]
_cell_length_b [15.4230]
_cell_length_c [8.4760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C8SN3O2]
_chemical_formula_sum '[H52 C32 S4 N12 O8]'
_cell_volume [984.3015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0259 0.2032 0.4675 1.0
H H1 4 0.0385 0.0327 0.3922 1.0
H H2 4 0.0636 0.2423 0.8251 1.0
H H3 4 0.0870 0.6713 0.4518 1.0
H H4 4 0.1132 0.1553 0.0699 1.0
H H5 4 0.2587 0.6220 0.1610 1.0
H H6 4 0.2716 0.7039 0.0501 1.0
H H7 4 0.3293 0.0753 0.7508 1.0
H H8 4 0.3451 0.1636 0.5242 1.0
H H9 4 0.4192 0.0269 0.6396 1.0
H H10 4 0.4424 0.6624 0.8773 1.0
H H11 4 0.4461 0.1428 0.2430 1.0
H H12 4 0.4930 0.1881 0.0968 1.0
C C13 4 0.0098 0.6651 0.5154 1.0
C C14 4 0.0167 0.7478 0.6145 1.0
C C15 4 0.0707 0.0006 0.3135 1.0
C C16 4 0.2143 0.5408 0.6724 1.0
C C17 4 0.2946 0.6836 0.1681 1.0
C C18 4 0.4351 0.0745 0.7228 1.0
C C19 4 0.4451 0.1592 0.6388 1.0
C C20 4 0.4895 0.6918 0.2808 1.0
S S21 4 0.3689 0.5520 0.5808 1.0
N N22 4 0.0272 0.0639 0.7785 1.0
N N23 4 0.0681 0.5906 0.6308 1.0
N N24 4 0.2205 0.0186 0.2890 1.0
O O25 4 0.1921 0.7341 0.2371 1.0
O O26 4 0.4368 0.2285 0.7464 1.0
]
|
[0.463,0.127,0.418,0.525,0.183,0.676,0.52,0.262,0.356,0.678,0.29,0.268,0.486,0.616,0.19,0.537,0.292,0.414,0.263,0.602,1.0,0.826,0.711,0.627,0.612,0.448,0.422,0.38,0.334,0.306,0.301,0.292,0.288,0.271,0.265,0.251,0.24,0.22,0.218,0.204]
|
COD
|
2233747
|
C26H22N2O3
|
data_[H44C52N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9280]
_cell_length_b [10.0923]
_cell_length_c [11.9044]
_cell_angle_alpha [95.0270]
_cell_angle_beta [93.1720]
_cell_angle_gamma [98.9910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C26N2O3]
_chemical_formula_sum '[H44 C52 N4 O6]'
_cell_volume [1052.7795]
_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 0.0051 0.9043 0.9175 1.0
H H1 2 0.0610 0.3772 0.7077 1.0
H H2 2 0.0699 0.6656 0.6142 1.0
H H3 2 0.0730 0.0690 0.3078 1.0
H H4 2 0.0853 0.6282 0.7393 1.0
H H5 2 0.0900 0.9919 0.1317 1.0
H H6 2 0.0953 0.8274 0.3507 1.0
H H7 2 0.1316 0.0238 0.5992 1.0
H H8 2 0.1410 0.5610 0.0430 1.0
H H9 2 0.1881 0.1996 0.9681 1.0
H H10 2 0.2212 0.8250 0.8642 1.0
H H11 2 0.2859 0.0889 0.9955 1.0
H H12 2 0.3221 0.8322 0.4486 1.0
H H13 2 0.3225 0.4926 0.6960 1.0
H H14 2 0.3546 0.3045 0.7827 1.0
H H15 2 0.3558 0.2419 0.0201 1.0
H H16 2 0.3876 0.0909 0.5858 1.0
H H17 2 0.3998 0.6361 0.4943 1.0
H H18 2 0.4204 0.7049 0.1122 1.0
H H19 2 0.4385 0.9787 0.2909 1.0
H H20 2 0.4772 0.8894 0.8478 1.0
H H21 2 0.4828 0.3241 0.2940 1.0
C C22 2 0.0134 0.6327 0.6762 1.0
C C23 2 0.0215 0.1202 0.2579 1.0
C C24 2 0.0312 0.6241 0.3332 1.0
C C25 2 0.0716 0.0843 0.1403 1.0
C C26 2 0.0758 0.5055 0.3598 1.0
C C27 2 0.0925 0.3827 0.1025 1.0
C C28 2 0.0967 0.2712 0.2891 1.0
C C29 2 0.1256 0.7471 0.3680 1.0
C C30 2 0.1473 0.9163 0.7327 1.0
C C31 2 0.1869 0.3090 0.1830 1.0
C C32 2 0.2008 0.9964 0.6500 1.0
C C33 2 0.2129 0.5127 0.4203 1.0
C C34 2 0.2132 0.2768 0.3900 1.0
C C35 2 0.2537 0.8777 0.8072 1.0
C C36 2 0.2604 0.7499 0.4267 1.0
C C37 2 0.2647 0.1770 0.0195 1.0
C C38 2 0.3071 0.6340 0.4540 1.0
C C39 2 0.3183 0.5207 0.1457 1.0
C C40 2 0.3329 0.4084 0.2016 1.0
C C41 2 0.3542 0.0364 0.6415 1.0
C C42 2 0.4073 0.9169 0.7977 1.0
C C43 2 0.4145 0.4898 0.7357 1.0
C C44 2 0.4325 0.6297 0.1495 1.0
C C45 2 0.4334 0.3774 0.7886 1.0
C C46 2 0.4578 0.9956 0.7152 1.0
C C47 2 0.4692 0.4009 0.2593 1.0
N N48 2 0.1748 0.5021 0.0874 1.0
N N49 2 0.2108 0.1778 0.1326 1.0
O O50 2 0.0343 0.6624 0.9426 1.0
O O51 2 0.2613 0.3971 0.4507 1.0
O O52 2 0.2661 0.1831 0.4192 1.0
]
|
[0.267,0.277,0.159,0.234,0.347,0.27,0.288,0.161,0.347,0.123,0.467,0.245,0.166,0.29,0.135,0.381,0.272,0.406,0.352,0.337,1.0,0.846,0.755,0.389,0.384,0.366,0.327,0.277,0.263,0.254,0.252,0.248,0.232,0.231,0.228,0.224,0.22,0.201,0.2,0.197]
|
COD
|
2222593
|
C21H15N5O2
|
data_[H60C84N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3173]
_cell_length_b [9.9480]
_cell_length_c [18.5850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C21N5O2]
_chemical_formula_sum '[H60 C84 N20 O8]'
_cell_volume [1773.6742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0161 0.5106 0.2909 1.0
H H1 4 0.0432 0.0442 0.6764 1.0
H H2 4 0.0761 0.1972 0.1609 1.0
H H3 4 0.1772 0.0336 0.6941 1.0
H H4 4 0.1957 0.7316 0.9245 1.0
H H5 4 0.2085 0.2236 0.1233 1.0
H H6 4 0.2489 0.1210 0.8632 1.0
H H7 4 0.2960 0.6705 0.6635 1.0
H H8 4 0.3161 0.0430 0.1238 1.0
H H9 4 0.3472 0.0068 0.9404 1.0
H H10 4 0.3478 0.6272 0.0799 1.0
H H11 4 0.3497 0.1283 0.4189 1.0
H H12 4 0.3636 0.0603 0.8697 1.0
H H13 4 0.4209 0.2468 0.5787 1.0
H H14 4 0.4295 0.0740 0.3448 1.0
C C15 4 0.0423 0.6752 0.7242 1.0
C C16 4 0.0601 0.6451 0.1353 1.0
C C17 4 0.0830 0.6433 0.0682 1.0
C C18 4 0.0923 0.1582 0.4319 1.0
C C19 4 0.1096 0.5027 0.6850 1.0
C C20 4 0.1184 0.5145 0.1987 1.0
C C21 4 0.1203 0.1241 0.1616 1.0
C C22 4 0.1393 0.7357 0.7140 1.0
C C23 4 0.1744 0.6138 0.6865 1.0
C C24 4 0.1991 0.1388 0.1391 1.0
C C25 4 0.2522 0.5974 0.6633 1.0
C C26 4 0.2622 0.6894 0.3126 1.0
C C27 4 0.2640 0.0304 0.1396 1.0
C C28 4 0.2859 0.7102 0.9552 1.0
C C29 4 0.2982 0.0406 0.8748 1.0
C C30 4 0.3312 0.7394 0.9093 1.0
C C31 4 0.3772 0.6480 0.0482 1.0
C C32 4 0.3849 0.6771 0.3191 1.0
C C33 4 0.4405 0.1481 0.4502 1.0
C C34 4 0.4678 0.7097 0.9578 1.0
C C35 4 0.4887 0.1170 0.4065 1.0
N N36 4 0.0341 0.5415 0.7084 1.0
N N37 4 0.0918 0.6378 0.0119 1.0
N N38 4 0.1991 0.5605 0.3004 1.0
N N39 4 0.2089 0.1731 0.4860 1.0
N N40 4 0.4949 0.7430 0.4017 1.0
O O41 4 0.0162 0.2381 0.7578 1.0
O O42 4 0.3797 0.6180 0.2594 1.0
]
|
[0.235,0.198,0.242,0.236,0.145,0.358,0.309,0.385,0.325,0.145,0.489,0.26,0.32,0.494,0.271,0.615,0.167,0.148,0.646,0.49,1.0,0.88,0.605,0.485,0.438,0.401,0.388,0.372,0.359,0.354,0.317,0.288,0.28,0.253,0.236,0.232,0.22,0.215,0.212,0.2]
|
COD
|
4108704
|
C3NNiO4P
|
data_[Ni18P18C54N18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
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 [R-3]
_cell_length_a [27.9144]
_cell_length_b [27.9144]
_cell_length_c [6.1655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [NiPC3NO4]
_chemical_formula_sum '[Ni18 P18 C54 N18 O72]'
_cell_volume [4160.5852]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 18 0.0285 0.6380 0.9475 1.0
P P1 18 0.0390 0.6150 0.4300 1.0
C C2 18 0.0156 0.4531 0.7161 1.0
C C3 18 0.0419 0.4883 0.0973 1.0
C C4 18 0.0562 0.5453 0.0152 1.0
N N5 18 0.0074 0.5525 0.0535 1.0
O O6 18 0.0012 0.7209 0.5994 1.0
O O7 18 0.0023 0.7810 0.2131 1.0
O O8 18 0.0115 0.6215 0.6254 1.0
O O9 18 0.0520 0.8121 0.8315 1.0
]
|
[0.193,0.506,0.337,0.86,0.588,0.39,0.672,0.812,0.864,0.943,0.707,0.876,0.812,0.506,0.212,0.616,0.193,0.527,0.958,0.515,1.0,0.625,0.335,0.322,0.32,0.284,0.233,0.219,0.215,0.203,0.202,0.174,0.163,0.114,0.108,0.1,0.091,0.084,0.072,0.069]
|
COD
|
2218142
|
C13H15Cl2NO
|
data_[H120C104N8Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1350]
_cell_length_b [4.9144]
_cell_length_c [20.4490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C13NCl2O]
_chemical_formula_sum '[H120 C104 N8 Cl16 O8]'
_cell_volume [2626.4143]
_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 0.0042 0.2866 0.5337 1.0
H H1 8 0.0519 0.2951 0.8697 1.0
H H2 8 0.0873 0.4260 0.5096 1.0
H H3 8 0.1153 0.1231 0.7597 1.0
H H4 8 0.1257 0.1126 0.3597 1.0
H H5 8 0.1285 0.4054 0.7952 1.0
H H6 8 0.1393 0.1302 0.9579 1.0
H H7 8 0.1421 0.1031 0.1447 1.0
H H8 8 0.1432 0.4099 0.9179 1.0
H H9 8 0.1986 0.0401 0.2800 1.0
H H10 8 0.2027 0.2452 0.7425 1.0
H H11 8 0.2142 0.0356 0.4073 1.0
H H12 8 0.2220 0.4720 0.8398 1.0
H H13 8 0.2269 0.2520 0.9405 1.0
H H14 8 0.2392 0.2784 0.1673 1.0
C C15 8 0.0225 0.0106 0.6041 1.0
C C16 8 0.0316 0.0748 0.3826 1.0
C C17 8 0.0322 0.2076 0.5566 1.0
C C18 8 0.0645 0.1043 0.1361 1.0
C C19 8 0.0814 0.2913 0.5420 1.0
C C20 8 0.1139 0.0236 0.1223 1.0
C C21 8 0.1188 0.0876 0.8606 1.0
C C22 8 0.1217 0.1742 0.5756 1.0
C C23 8 0.1354 0.2073 0.7955 1.0
C C24 8 0.1498 0.2118 0.9158 1.0
C C25 8 0.1923 0.1578 0.7841 1.0
C C26 8 0.2072 0.1621 0.9051 1.0
C C27 8 0.2245 0.2710 0.8397 1.0
N N28 8 0.0640 0.1282 0.8711 1.0
Cl Cl29 8 0.0560 0.3438 0.1972 1.0
Cl Cl30 8 0.1839 0.2819 0.5594 1.0
O O31 8 0.0445 0.3154 0.3847 1.0
]
|
[0.273,0.193,0.627,0.459,0.318,0.15,0.91,0.644,0.511,0.658,0.302,0.946,0.708,0.578,0.42,0.952,0.91,0.657,0.282,0.597,1.0,0.715,0.59,0.508,0.477,0.379,0.371,0.361,0.354,0.331,0.28,0.264,0.246,0.23,0.225,0.206,0.205,0.204,0.203,0.193]
|
COD
|
2224678
|
C22H36MnN6O12
|
data_[Mn1H36C22N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3992]
_cell_length_b [9.4429]
_cell_length_c [11.1978]
_cell_angle_alpha [76.5910]
_cell_angle_beta [87.9270]
_cell_angle_gamma [68.8630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH36C22(NO2)6]
_chemical_formula_sum '[Mn1 H36 C22 N6 O12]'
_cell_volume [708.8859]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1.0
H H1 2 0.0477 0.6206 0.3409 1.0
H H2 2 0.0937 0.0641 0.6212 1.0
H H3 2 0.1234 0.5753 0.5427 1.0
H H4 2 0.1294 0.5271 0.7979 1.0
H H5 2 0.1880 0.0810 0.4936 1.0
H H6 2 0.2049 0.7052 0.4811 1.0
H H7 2 0.2138 0.9148 0.5745 1.0
H H8 2 0.2268 0.4633 0.3688 1.0
H H9 2 0.2584 0.7548 0.2625 1.0
H H10 2 0.2933 0.0887 0.9516 1.0
H H11 2 0.3061 0.2259 0.6604 1.0
H H12 2 0.3457 0.5307 0.5217 1.0
H H13 2 0.3672 0.9257 0.9671 1.0
H H14 2 0.3782 0.4030 0.1504 1.0
H H15 2 0.4038 0.1181 0.2508 1.0
H H16 2 0.4151 0.2033 0.5396 1.0
H H17 2 0.4317 0.5939 0.2840 1.0
H H18 2 0.4691 0.8647 0.3327 1.0
C C19 2 0.0194 0.7798 0.8408 1.0
C C20 2 0.1335 0.6770 0.9546 1.0
C C21 2 0.1855 0.5745 0.3637 1.0
C C22 2 0.2038 0.0185 0.5761 1.0
C C23 2 0.2178 0.5986 0.4887 1.0
C C24 2 0.2340 0.5196 0.9889 1.0
C C25 2 0.2498 0.6292 0.1400 1.0
C C26 2 0.2661 0.3927 0.9245 1.0
C C27 2 0.2933 0.6449 0.2642 1.0
C C28 2 0.4104 0.1561 0.6248 1.0
C C29 2 0.4889 0.8810 0.7092 1.0
N N30 2 0.1434 0.7447 0.0497 1.0
N N31 2 0.3073 0.4924 0.1060 1.0
N N32 2 0.3789 0.0120 0.6354 1.0
O O33 2 0.0012 0.7160 0.7549 1.0
O O34 2 0.0548 0.0780 0.1662 1.0
O O35 2 0.1886 0.4324 0.8165 1.0
O O36 2 0.2795 0.0107 0.9329 1.0
O O37 2 0.3630 0.2566 0.9785 1.0
O O38 2 0.4607 0.7571 0.7294 1.0
]
|
[0.287,0.267,0.331,0.27,0.589,0.245,0.469,0.09,0.375,0.327,0.5,0.333,0.249,0.296,0.338,0.376,0.433,0.492,0.469,0.173,1.0,0.65,0.448,0.434,0.388,0.38,0.314,0.297,0.294,0.275,0.236,0.224,0.22,0.211,0.207,0.199,0.195,0.184,0.178,0.171]
|
COD
|
2211579
|
C22H19N3O2
|
data_[H76C88N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5954]
_cell_length_b [12.4637]
_cell_length_c [15.8750]
_cell_angle_alpha [90.9566]
_cell_angle_beta [103.2093]
_cell_angle_gamma [90.4278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C22N3O2]
_chemical_formula_sum '[H76 C88 N12 O8]'
_cell_volume [1847.9436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0138 0.1001 0.1823 1.0
H H1 2 0.0149 0.1820 0.6925 1.0
H H2 2 0.0306 0.0794 0.3278 1.0
H H3 2 0.0648 0.2310 0.8918 1.0
H H4 2 0.0662 0.6486 0.8214 1.0
H H5 2 0.0740 0.7768 0.5875 1.0
H H6 2 0.0955 0.2678 0.1147 1.0
H H7 2 0.1022 0.6229 0.1128 1.0
H H8 2 0.1156 0.4395 0.5099 1.0
H H9 2 0.1285 0.4500 0.3441 1.0
H H10 2 0.1329 0.1794 0.9809 1.0
H H11 2 0.1496 0.3304 0.7483 1.0
H H12 2 0.1744 0.8655 0.0318 1.0
H H13 2 0.1922 0.9647 0.9755 1.0
H H14 2 0.1936 0.4618 0.6567 1.0
H H15 2 0.1969 0.2864 0.9543 1.0
H H16 2 0.2005 0.6142 0.3097 1.0
H H17 2 0.2367 0.2975 0.3065 1.0
H H18 2 0.2450 0.0834 0.7841 1.0
H H19 2 0.2622 0.5349 0.0505 1.0
H H20 2 0.2644 0.7253 0.7296 1.0
H H21 2 0.2799 0.9110 0.7329 1.0
H H22 2 0.2902 0.6467 0.5322 1.0
H H23 2 0.2919 0.8619 0.1839 1.0
H H24 2 0.2996 0.1941 0.5898 1.0
H H25 2 0.3092 0.9410 0.0595 1.0
H H26 2 0.3103 0.8426 0.3305 1.0
H H27 2 0.3637 0.1725 0.8115 1.0
H H28 2 0.3723 0.5767 0.4767 1.0
H H29 2 0.3799 0.0830 0.7440 1.0
H H30 2 0.4150 0.3113 0.2332 1.0
H H31 2 0.4250 0.0492 0.3934 1.0
H H32 2 0.4267 0.5836 0.5776 1.0
H H33 2 0.4286 0.8076 0.6141 1.0
H H34 2 0.4471 0.3368 0.5815 1.0
H H35 2 0.4550 0.6623 0.1998 1.0
H H36 2 0.4702 0.0995 0.0277 1.0
H H37 2 0.4836 0.2835 0.0327 1.0
C C38 2 0.0111 0.3092 0.9932 1.0
C C39 2 0.0124 0.2982 0.5120 1.0
C C40 2 0.0212 0.3058 0.0805 1.0
C C41 2 0.0216 0.7804 0.4338 1.0
C C42 2 0.0334 0.2340 0.6551 1.0
C C43 2 0.0739 0.0483 0.2122 1.0
C C44 2 0.0754 0.6431 0.8808 1.0
C C45 2 0.0836 0.0360 0.2989 1.0
C C46 2 0.0938 0.3877 0.5466 1.0
C C47 2 0.0949 0.6293 0.0537 1.0
C C48 2 0.1093 0.8728 0.4727 1.0
C C49 2 0.1104 0.2458 0.9513 1.0
C C50 2 0.1141 0.3228 0.6888 1.0
C C51 2 0.1419 0.4004 0.6341 1.0
C C52 2 0.1530 0.9839 0.1684 1.0
C C53 2 0.1727 0.9590 0.3429 1.0
C C54 2 0.1866 0.5833 0.9293 1.0
C C55 2 0.1918 0.5763 0.0162 1.0
C C56 2 0.2017 0.4557 0.3147 1.0
C C57 2 0.2085 0.9383 0.0334 1.0
C C58 2 0.2401 0.9063 0.2128 1.0
C C59 2 0.2449 0.5533 0.2942 1.0
C C60 2 0.2494 0.0151 0.4998 1.0
C C61 2 0.2505 0.8944 0.3004 1.0
C C62 2 0.2659 0.3647 0.2921 1.0
C C63 2 0.2943 0.5321 0.8899 1.0
C C64 2 0.3185 0.7611 0.7782 1.0
C C65 2 0.3270 0.8720 0.7802 1.0
C C66 2 0.3429 0.1064 0.4909 1.0
C C67 2 0.3460 0.0983 0.7952 1.0
C C68 2 0.3533 0.5647 0.2509 1.0
C C69 2 0.3533 0.1936 0.5478 1.0
C C70 2 0.3728 0.3734 0.2485 1.0
C C71 2 0.3827 0.6226 0.5270 1.0
C C72 2 0.3895 0.7038 0.8473 1.0
C C73 2 0.4058 0.9242 0.8530 1.0
C C74 2 0.4205 0.4731 0.2260 1.0
C C75 2 0.4277 0.1075 0.4312 1.0
C C76 2 0.4422 0.2793 0.5429 1.0
C C77 2 0.4672 0.5129 0.8210 1.0
C C78 2 0.4687 0.7558 0.9203 1.0
C C79 2 0.4753 0.7182 0.5183 1.0
C C80 2 0.4767 0.8652 0.9232 1.0
C C81 2 0.4840 0.8064 0.5731 1.0
N N82 2 0.1344 0.8963 0.5563 1.0
N N83 2 0.1810 0.9465 0.4340 1.0
N N84 2 0.2223 0.9858 0.5737 1.0
N N85 2 0.3256 0.4300 0.8902 1.0
N N86 2 0.3798 0.5882 0.8467 1.0
N N87 2 0.4330 0.4182 0.8464 1.0
O O88 2 0.0292 0.7086 0.5758 1.0
O O89 2 0.1342 0.0030 0.0828 1.0
O O90 2 0.3912 0.6650 0.2335 1.0
O O91 2 0.4190 0.0329 0.8636 1.0
]
|
[0.239,0.263,0.22,0.312,0.26,0.285,0.261,0.326,0.22,0.183,0.281,0.191,0.25,0.201,0.278,0.21,0.221,0.212,0.237,0.358,1.0,0.843,0.599,0.522,0.517,0.407,0.372,0.336,0.332,0.315,0.29,0.265,0.258,0.255,0.249,0.201,0.196,0.192,0.187,0.187]
|
COD
|
2022476
|
C21H26BrNO
|
data_[H103.964C83.988Br4N4O4]
loop_
_atom_type_symbol
_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 [18.0356]
_cell_length_b [10.5891]
_cell_length_c [10.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H103.964C83.988Br4N4O4]
_chemical_formula_sum '[H103.964 C83.988 Br4 N4 O4]'
_cell_volume [1976.8195]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0185 0.6324 0.4991 1.0
H H1 4 0.0208 0.0001 0.2704 1.0
H H2 4 0.1152 0.7225 0.6231 1.0
H H3 4 0.1176 0.0902 0.3945 1.0
H H4 4 0.1510 0.0550 0.1110 1.0
H H5 4 0.1695 0.1430 0.5694 1.0
H H6 4 0.1828 0.6149 0.8490 1.0
H H7 4 0.2243 0.5796 0.9806 1.0
H H8 4 0.2296 0.7172 0.9261 1.0
H H9 4 0.2590 0.6598 0.6519 1.0
H H10 4 0.2801 0.1114 0.6983 1.0
H H11 4 0.3036 0.7386 0.2339 1.0
H H12 4 0.3199 0.0530 0.9668 0.355
H H13 4 0.3298 0.0312 0.9597 0.438
H H14 4 0.3340 0.5190 0.3382 0.355
H H15 4 0.3458 0.6518 0.6672 1.0
H H16 4 0.3489 0.5300 0.3790 0.206
H H17 4 0.3607 0.1167 0.0419 0.206
H H18 4 0.3609 0.5690 0.9979 1.0
H H19 4 0.3630 0.1428 0.0434 0.438
H H20 4 0.3635 0.0020 0.7348 0.206
H H21 4 0.3654 0.7061 0.9419 1.0
H H22 4 0.3769 0.5121 0.2431 0.438
H H23 4 0.3792 0.1087 0.3943 1.0
H H24 4 0.3916 0.5290 0.4560 0.355
H H25 4 0.4076 0.5953 0.8772 1.0
H H26 4 0.4085 0.2397 0.0326 0.206
H H27 4 0.4121 0.2286 0.0375 0.355
H H28 4 0.4122 0.0249 0.0151 0.438
H H29 4 0.4181 0.0609 0.6855 0.355
H H30 4 0.4292 0.5416 0.3290 0.206
H H31 4 0.4308 0.0837 0.6806 0.438
H H32 4 0.4474 0.1074 0.0409 0.206
H H33 4 0.4604 0.5058 0.2922 0.438
H H34 4 0.4673 0.2280 0.4607 0.438
H H35 4 0.4717 0.1836 0.7176 0.206
H H36 4 0.4737 0.1710 0.7198 0.355
H H37 4 0.4746 0.1295 0.0147 0.355
H H38 4 0.4765 0.2381 0.4474 0.355
H H39 4 0.4838 0.0396 0.7880 0.355
H H40 4 0.4847 0.2302 0.3397 0.206
H H41 4 0.4876 0.6294 0.6571 0.206
H H42 4 0.4883 0.2421 0.3164 0.438
H H43 4 0.4886 0.6530 0.5826 0.438
C C44 4 0.0106 0.7060 0.5453 1.0
C C45 4 0.0129 0.0737 0.3166 1.0
C C46 4 0.0568 0.6299 0.1887 1.0
C C47 4 0.0592 0.2378 0.4600 1.0
C C48 4 0.0686 0.7400 0.1196 1.0
C C49 4 0.0709 0.1277 0.3909 1.0
C C50 4 0.1689 0.2287 0.5889 1.0
C C51 4 0.2266 0.6294 0.9035 1.0
C C52 4 0.2286 0.2213 0.1737 1.0
C C53 4 0.2323 0.0925 0.2067 1.0
C C54 4 0.2828 0.1959 0.7226 1.0
C C55 4 0.2896 0.0485 0.2917 1.0
C C56 4 0.2953 0.5918 0.8314 1.0
C C57 4 0.3015 0.6740 0.7096 1.0
C C58 4 0.3400 0.2344 0.8056 1.0
C C59 4 0.3411 0.1369 0.3377 1.0
C C60 4 0.3571 0.0258 0.9100 0.355
C C61 4 0.3636 0.6180 0.9203 1.0
C C62 4 0.3737 0.0797 0.9805 0.438
C C63 4 0.3992 0.1430 0.8597 1.0
C C64 4 0.4187 0.0428 0.7595 0.438
C C65 4 0.4448 0.1956 0.9756 0.355
C C66 4 0.4482 0.0996 0.7535 0.355
C C67 4 0.4737 0.2132 0.8916 0.438
C C68 4 0.3838 0.0056 0.8220 0.206
C C69 4 0.4044 0.1530 0.0076 0.206
C C70 4 0.4740 0.1850 0.8100 0.206
Br Br71 4 0.1344 0.5551 0.2896 1.0
N N72 4 0.1161 0.2045 0.0400 1.0
O O73 4 0.1801 0.0118 0.1572 1.0
]
|
[0.234,0.304,0.215,0.338,0.217,0.109,0.316,0.234,0.526,0.38,0.493,0.216,0.714,0.646,0.313,0.263,0.819,0.456,0.744,0.366,1.0,0.969,0.889,0.884,0.789,0.786,0.748,0.69,0.531,0.481,0.438,0.428,0.427,0.349,0.345,0.336,0.33,0.324,0.316,0.305]
|
COD
|
2016986
|
C20H24N6O8
|
data_[H48C40N12O16]
loop_
_atom_type_symbol
_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 [4.6740]
_cell_length_b [25.7389]
_cell_length_c [8.9254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C10N3O4]
_chemical_formula_sum '[H48 C40 N12 O16]'
_cell_volume [1069.7548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0690 0.1324 0.7420 1.0
H H1 4 0.1570 0.0771 0.2120 1.0
H H2 4 0.1820 0.1371 0.1740 1.0
H H3 4 0.2140 0.5741 0.0100 1.0
H H4 4 0.2610 0.0172 0.3940 1.0
H H5 4 0.2640 0.5485 0.1650 1.0
H H6 4 0.2810 0.7495 0.5390 1.0
H H7 4 0.3380 0.0433 0.5580 1.0
H H8 4 0.3490 0.1267 0.4210 1.0
H H9 4 0.3740 0.6418 0.1630 1.0
H H10 4 0.4740 0.1907 0.0910 1.0
H H11 4 0.4830 0.0595 0.0620 1.0
C C12 4 0.0470 0.6444 0.6885 1.0
C C13 4 0.0792 0.6965 0.6618 1.0
C C14 4 0.1972 0.6089 0.6084 1.0
C C15 4 0.2608 0.7143 0.5564 1.0
C C16 4 0.2940 0.1058 0.2036 1.0
C C17 4 0.3716 0.5649 0.0863 1.0
C C18 4 0.3856 0.6246 0.4988 1.0
C C19 4 0.4085 0.6795 0.4773 1.0
C C20 4 0.4252 0.0252 0.4739 1.0
C C21 4 0.4769 0.1143 0.3516 1.0
N N22 4 0.0882 0.2331 0.7580 1.0
N N23 4 0.1404 0.5547 0.6373 1.0
N N24 4 0.4675 0.0915 0.0810 1.0
O O25 4 0.0548 0.0434 0.7849 1.0
O O26 4 0.0743 0.2207 0.2920 1.0
O O27 4 0.2373 0.2166 0.6614 1.0
O O28 4 0.2873 0.5212 0.5809 1.0
]
|
[0.225,0.324,0.259,0.481,0.519,0.697,0.273,0.519,0.117,0.696,0.485,0.234,0.321,0.4,0.995,0.704,0.235,0.134,0.711,0.337,1.0,0.387,0.268,0.163,0.156,0.139,0.117,0.102,0.092,0.091,0.09,0.089,0.089,0.077,0.075,0.073,0.071,0.07,0.066,0.06]
|
COD
|
2211446
|
C11H11NO4
|
data_[H44C44N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.4640]
_cell_length_b [11.1910]
_cell_length_c [9.1463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H11C11NO4]
_chemical_formula_sum '[H44 C44 N4 O16]'
_cell_volume [1071.0557]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0000 0.2303 0.2609 1.0
H H1 4 0.0039 0.2134 0.8621 1.0
H H2 4 0.0567 0.9626 0.6845 1.0
H H3 4 0.0682 0.7117 0.2381 1.0
H H4 4 0.0759 0.9323 0.0224 1.0
H H5 4 0.0950 0.5900 0.9440 1.0
H H6 4 0.1248 0.8373 0.2910 1.0
H H7 4 0.1290 0.4050 0.2369 1.0
H H8 4 0.1741 0.2092 0.5215 1.0
H H9 4 0.2340 0.0185 0.4408 1.0
H H10 4 0.2355 0.3529 0.7893 1.0
C C11 4 0.0204 0.0727 0.1506 1.0
C C12 4 0.0546 0.1872 0.1968 1.0
C C13 4 0.0798 0.7648 0.3221 1.0
C C14 4 0.0995 0.0099 0.0546 1.0
C C15 4 0.1075 0.5848 0.4944 1.0
C C16 4 0.1564 0.7023 0.4370 1.0
C C17 4 0.1688 0.2387 0.1491 1.0
C C18 4 0.1770 0.5285 0.6220 1.0
C C19 4 0.2059 0.3607 0.2049 1.0
C C20 4 0.2124 0.0611 0.0065 1.0
C C21 4 0.2478 0.1750 0.0540 1.0
N N22 4 0.0080 0.5405 0.4338 1.0
O O23 4 0.0269 0.5688 0.9954 1.0
O O24 4 0.1821 0.5746 0.7419 1.0
O O25 4 0.2306 0.4248 0.5853 1.0
O O26 4 0.2420 0.7396 0.9840 1.0
]
|
[0.176,0.295,0.227,0.582,0.437,0.473,0.252,0.338,0.355,0.48,0.258,0.301,0.436,0.594,0.279,0.353,0.389,0.302,0.447,0.381,1.0,0.882,0.465,0.425,0.406,0.399,0.395,0.392,0.343,0.341,0.295,0.282,0.281,0.248,0.245,0.214,0.213,0.212,0.206,0.203]
|
COD
|
1546641
|
C16H11NO3
|
data_[H22C32N2O6]
loop_
_atom_type_symbol
_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 [7.3070]
_cell_length_b [8.7763]
_cell_length_c [11.2927]
_cell_angle_alpha [91.0590]
_cell_angle_beta [107.8670]
_cell_angle_gamma [109.8140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C16NO3]
_chemical_formula_sum '[H22 C32 N2 O6]'
_cell_volume [642.3563]
_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 0.1052 0.5934 0.8133 1.0
H H1 2 0.1163 0.6300 0.2717 1.0
H H2 2 0.1455 0.7807 0.8336 1.0
H H3 2 0.2045 0.1041 0.5317 1.0
H H4 2 0.2140 0.0661 0.1155 1.0
H H5 2 0.2576 0.8728 0.4029 1.0
H H6 2 0.2586 0.3898 0.9902 1.0
H H7 2 0.3585 0.1216 0.8886 1.0
H H8 2 0.4145 0.8827 0.6163 1.0
H H9 2 0.4252 0.6466 0.6984 1.0
H H10 2 0.4377 0.7223 0.0729 1.0
C C11 2 0.0384 0.6730 0.8057 1.0
C C12 2 0.0878 0.3570 0.1123 1.0
C C13 2 0.0936 0.1917 0.3668 1.0
C C14 2 0.1753 0.4868 0.4056 1.0
C C15 2 0.1753 0.6319 0.3576 1.0
C C16 2 0.1826 0.3752 0.0445 1.0
C C17 2 0.1935 0.1990 0.5004 1.0
C C18 2 0.2618 0.7773 0.4359 1.0
C C19 2 0.2700 0.4906 0.5362 1.0
C C20 2 0.2707 0.3380 0.5808 1.0
C C21 2 0.2956 0.0037 0.1188 1.0
C C22 2 0.3424 0.3264 0.7184 1.0
C C23 2 0.3554 0.7834 0.5639 1.0
C C24 2 0.3604 0.6417 0.6127 1.0
C C25 2 0.3969 0.9261 0.1229 1.0
C C26 2 0.4825 0.1777 0.8687 1.0
N N27 2 0.0822 0.3367 0.3271 1.0
O O28 2 0.0174 0.0643 0.2932 1.0
O O29 2 0.3186 0.4028 0.7983 1.0
O O30 2 0.4300 0.2141 0.7411 1.0
]
|
[0.3,0.269,0.288,0.272,0.269,0.439,0.29,0.493,0.355,0.568,0.47,0.285,0.163,0.092,0.217,0.594,0.226,0.56,0.34,0.246,1.0,0.818,0.778,0.668,0.416,0.382,0.368,0.34,0.32,0.268,0.261,0.242,0.228,0.224,0.171,0.162,0.147,0.144,0.139,0.132]
|
COD
|
2211470
|
C17H26O10
|
data_[H104C68O40]
loop_
_atom_type_symbol
_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 [4.8550]
_cell_length_b [19.5190]
_cell_length_c [20.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H26C17O10]
_chemical_formula_sum '[H104 C68 O40]'
_cell_volume [1903.2551]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0029 0.5918 0.1086 1.0
H H1 4 0.0050 0.3331 0.5592 1.0
H H2 4 0.0381 0.1326 0.0125 1.0
H H3 4 0.0506 0.3267 0.4822 1.0
H H4 4 0.0544 0.8123 0.6360 1.0
H H5 4 0.0560 0.5363 0.5772 1.0
H H6 4 0.0653 0.5632 0.6926 1.0
H H7 4 0.0693 0.5216 0.2812 1.0
H H8 4 0.0910 0.7001 0.6193 1.0
H H9 4 0.1029 0.3841 0.0179 1.0
H H10 4 0.1089 0.3501 0.7700 1.0
H H11 4 0.1171 0.4157 0.9113 1.0
H H12 4 0.1234 0.2373 0.0004 1.0
H H13 4 0.1511 0.0613 0.1768 1.0
H H14 4 0.1665 0.4035 0.2938 1.0
H H15 4 0.1729 0.7009 0.7484 1.0
H H16 4 0.1766 0.6979 0.3051 1.0
H H17 4 0.1787 0.9820 0.1869 1.0
H H18 4 0.1803 0.7836 0.9828 1.0
H H19 4 0.1940 0.9464 0.8195 1.0
H H20 4 0.1987 0.5820 0.1555 1.0
H H21 4 0.2165 0.8511 0.3844 1.0
H H22 4 0.2203 0.0114 0.0173 1.0
H H23 4 0.2257 0.2023 0.6002 1.0
H H24 4 0.2333 0.7369 0.1927 1.0
H H25 4 0.2454 0.9467 0.3044 1.0
C C26 4 0.0413 0.7062 0.7816 1.0
C C27 4 0.0512 0.0191 0.1810 1.0
C C28 4 0.0526 0.6571 0.8382 1.0
C C29 4 0.0606 0.8983 0.5071 1.0
C C30 4 0.0837 0.1167 0.5538 1.0
C C31 4 0.0840 0.5602 0.9392 1.0
C C32 4 0.0846 0.8266 0.9829 1.0
C C33 4 0.0876 0.0378 0.8262 1.0
C C34 4 0.1067 0.1652 0.6045 1.0
C C35 4 0.1075 0.0538 0.8998 1.0
C C36 4 0.1166 0.9728 0.4930 1.0
C C37 4 0.1355 0.1304 0.9122 1.0
C C38 4 0.1360 0.2564 0.7260 1.0
C C39 4 0.1420 0.3036 0.7848 1.0
C C40 4 0.1992 0.1446 0.9855 1.0
C C41 4 0.2251 0.6011 0.8317 1.0
C C42 4 0.2377 0.5515 0.8816 1.0
O O43 4 0.0074 0.8899 0.5773 1.0
O O44 4 0.0472 0.6025 0.1482 1.0
O O45 4 0.0498 0.9670 0.8124 1.0
O O46 4 0.0594 0.7851 0.6672 1.0
O O47 4 0.1102 0.5076 0.3788 1.0
O O48 4 0.1187 0.6610 0.6061 1.0
O O49 4 0.1191 0.5130 0.9903 1.0
O O50 4 0.1507 0.9818 0.4233 1.0
O O51 4 0.2253 0.1197 0.4937 1.0
O O52 4 0.2343 0.7849 0.4960 1.0
]
|
[0.294,0.209,0.098,0.296,0.501,0.101,0.272,0.324,0.322,0.256,0.436,0.247,0.225,0.609,0.178,0.526,0.58,0.226,0.379,0.232,1.0,0.825,0.712,0.61,0.583,0.51,0.488,0.474,0.424,0.422,0.414,0.395,0.394,0.383,0.343,0.329,0.32,0.31,0.303,0.299]
|
COD
|
2016616
|
C26H24N6O6S2
|
data_[H48C52S4N12O12]
loop_
_atom_type_symbol
_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 [9.8821]
_cell_length_b [11.0170]
_cell_length_c [12.2592]
_cell_angle_alpha [83.4440]
_cell_angle_beta [88.0540]
_cell_angle_gamma [84.3450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C13S(NO)3]
_chemical_formula_sum '[H48 C52 S4 N12 O12]'
_cell_volume [1319.1437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0092 0.3716 0.8392 1.0
H H1 2 0.0256 0.3798 0.6273 1.0
H H2 2 0.0531 0.8917 0.6114 1.0
H H3 2 0.0550 0.9270 0.1978 1.0
H H4 2 0.0630 0.0379 0.1390 1.0
H H5 2 0.1051 0.2467 0.3496 1.0
H H6 2 0.1140 0.9620 0.9710 1.0
H H7 2 0.1298 0.7574 0.3237 1.0
H H8 2 0.1789 0.5158 0.2346 1.0
H H9 2 0.2060 0.4180 0.4640 1.0
H H10 2 0.2357 0.4374 0.7747 1.0
H H11 2 0.2430 0.2330 0.9990 1.0
H H12 2 0.2440 0.9630 0.5690 1.0
H H13 2 0.2833 0.8531 0.0312 1.0
H H14 2 0.2850 0.2407 0.7312 1.0
H H15 2 0.3260 0.1350 0.4450 1.0
H H16 2 0.3402 0.1112 0.1887 1.0
H H17 2 0.3619 0.5349 0.9386 1.0
H H18 2 0.3631 0.4649 0.1224 1.0
H H19 2 0.3716 0.6655 0.4199 1.0
H H20 2 0.4210 0.0460 0.4450 1.0
H H21 2 0.4546 0.9702 0.7442 1.0
H H22 2 0.4807 0.1888 0.6314 1.0
H H23 2 0.4937 0.7780 0.0914 1.0
C C24 2 0.0106 0.3232 0.5793 1.0
C C25 2 0.0377 0.8380 0.5608 1.0
C C26 2 0.0569 0.2458 0.4161 1.0
C C27 2 0.0585 0.6501 0.0036 1.0
C C28 2 0.0651 0.6092 0.1152 1.0
C C29 2 0.0681 0.2813 0.0411 1.0
C C30 2 0.0837 0.7582 0.3910 1.0
C C31 2 0.1097 0.8417 0.4620 1.0
C C32 2 0.1723 0.6219 0.9356 1.0
C C33 2 0.1770 0.5418 0.1597 1.0
C C34 2 0.2097 0.9716 0.8313 1.0
C C35 2 0.2102 0.9325 0.4261 1.0
C C36 2 0.2858 0.5534 0.9826 1.0
C C37 2 0.2872 0.5125 0.0929 1.0
C C38 2 0.3155 0.4173 0.7356 1.0
C C39 2 0.3434 0.9207 0.8792 1.0
C C40 2 0.3446 0.2996 0.7092 1.0
C C41 2 0.3589 0.8619 0.9847 1.0
C C42 2 0.3751 0.4353 0.3851 1.0
C C43 2 0.4034 0.5070 0.7049 1.0
C C44 2 0.4171 0.1179 0.1434 1.0
C C45 2 0.4507 0.6443 0.3803 1.0
C C46 2 0.4596 0.9306 0.8154 1.0
C C47 2 0.4616 0.2682 0.6502 1.0
C C48 2 0.4765 0.5258 0.3540 1.0
C C49 2 0.4856 0.8170 0.0202 1.0
S S50 2 0.1679 0.6725 0.7924 1.0
S S51 2 0.3671 0.6604 0.7382 1.0
N N52 2 0.0265 0.9710 0.1353 1.0
N N53 2 0.0821 0.3255 0.4850 1.0
N N54 2 0.1034 0.9779 0.9004 1.0
N N55 2 0.2642 0.9846 0.5042 1.0
N N56 2 0.3597 0.0714 0.4825 1.0
N N57 2 0.4015 0.1739 0.0422 1.0
O O58 2 0.0847 0.2491 0.1377 1.0
O O59 2 0.1615 0.2591 0.9650 1.0
O O60 2 0.1995 0.0061 0.7328 1.0
O O61 2 0.2380 0.9565 0.3279 1.0
O O62 2 0.2723 0.4780 0.4441 1.0
O O63 2 0.3859 0.3334 0.3557 1.0
]
|
[0.283,0.261,0.308,0.299,0.281,0.188,0.223,0.336,0.216,0.43,0.284,0.287,0.289,0.257,0.244,0.194,0.272,0.347,0.539,0.434,1.0,0.663,0.304,0.286,0.28,0.253,0.186,0.18,0.168,0.167,0.164,0.164,0.161,0.15,0.147,0.146,0.145,0.135,0.123,0.121]
|
COD
|
2237338
|
C16H17ClN4O2Zn
|
data_[Zn2H34C32N8Cl2O4]
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 [P2_1/m]
_cell_length_a [7.4510]
_cell_length_b [14.1636]
_cell_length_c [8.1977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnH17C16N4ClO2]
_chemical_formula_sum '[Zn2 H34 C32 N8 Cl2 O4]'
_cell_volume [865.1000]
_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 0.1922 0.7500 0.0222 1.0
H H1 4 0.0160 0.0419 0.3343 1.0
H H2 4 0.1136 0.6947 0.4897 1.0
H H3 4 0.1791 0.1472 0.9735 1.0
H H4 4 0.2535 0.5693 0.2621 1.0
H H5 4 0.3126 0.5715 0.8485 1.0
H H6 4 0.3423 0.1299 0.5888 1.0
H H7 4 0.4013 0.0255 0.8934 1.0
H H8 4 0.4947 0.1351 0.3446 1.0
H H9 2 0.0686 0.2500 0.5101 1.0
C C10 4 0.0054 0.5095 0.2644 1.0
C C11 4 0.1006 0.1143 0.9055 1.0
C C12 4 0.1358 0.5711 0.2235 1.0
C C13 4 0.3238 0.5061 0.8149 1.0
C C14 4 0.4064 0.0774 0.5539 1.0
C C15 4 0.4113 0.5027 0.6486 1.0
C C16 4 0.4966 0.0802 0.4066 1.0
C C17 2 0.0533 0.7500 0.5288 1.0
C C18 2 0.0551 0.7500 0.7194 1.0
N N19 4 0.0683 0.6364 0.1169 1.0
N N20 4 0.1458 0.0382 0.8181 1.0
Cl Cl21 2 0.4807 0.7500 0.1024 1.0
O O22 2 0.0927 0.2500 0.2147 1.0
O O23 2 0.1970 0.7500 0.7836 1.0
]
|
[0.394,0.491,0.149,0.413,0.251,0.274,0.763,0.279,0.31,0.48,0.588,0.179,0.669,0.389,0.184,0.402,0.285,0.894,0.191,0.514,1.0,0.884,0.638,0.628,0.478,0.447,0.442,0.441,0.422,0.401,0.393,0.389,0.359,0.357,0.349,0.348,0.346,0.341,0.322,0.292]
|
COD
|
2220985
|
C4H10ClN
|
data_[H40C16N4Cl4]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [7.4429]
_cell_length_b [9.4104]
_cell_length_c [8.9021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C4NCl]
_chemical_formula_sum '[H40 C16 N4 Cl4]'
_cell_volume [623.5090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0624 0.6348 0.1641 1.0
H H1 8 0.0991 0.5963 0.9208 1.0
H H2 8 0.2032 0.0427 0.4677 1.0
H H3 8 0.2249 0.1348 0.6954 1.0
H H4 4 0.0843 0.2500 0.4065 1.0
H H5 4 0.2341 0.2500 0.2946 1.0
C C6 8 0.1796 0.6712 0.1283 1.0
C C7 8 0.2129 0.6242 0.9702 1.0
N N8 4 0.2072 0.2500 0.3955 1.0
Cl Cl9 4 0.2049 0.7500 0.5561 1.0
]
|
[0.265,0.209,0.348,0.335,0.34,0.376,0.55,0.288,0.432,0.471,0.626,0.306,0.598,0.485,0.556,0.663,0.465,0.248,0.618,0.362,1.0,0.539,0.295,0.244,0.219,0.201,0.192,0.18,0.12,0.113,0.109,0.105,0.101,0.099,0.095,0.089,0.084,0.083,0.081,0.076]
|
COD
|
2223282
|
C16H22CaN2O10P2S2
|
data_[Ca4P8H88C64S8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6920]
_cell_length_b [5.6750]
_cell_length_c [22.1780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaP2H22C16S2(NO5)2]
_chemical_formula_sum '[Ca4 P8 H88 C64 S8 N8 O40]'
_cell_volume [2355.2770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1180 0.7500 1.0
P P1 8 0.0850 0.4062 0.9027 1.0
H H2 8 0.0048 0.1846 0.4060 1.0
H H3 8 0.0251 0.7052 0.5462 1.0
H H4 8 0.0446 0.4073 0.1164 1.0
H H5 8 0.0985 0.1799 0.6226 1.0
H H6 8 0.1319 0.1115 0.0137 1.0
H H7 8 0.1472 0.0345 0.4612 1.0
H H8 8 0.1559 0.4571 0.5874 1.0
H H9 8 0.1621 0.1333 0.1881 1.0
H H10 8 0.2108 0.0719 0.0237 1.0
H H11 8 0.2161 0.6667 0.2817 1.0
H H12 8 0.2221 0.0687 0.3812 1.0
C C13 8 0.0079 0.3290 0.0792 1.0
C C14 8 0.1473 0.1668 0.6349 1.0
C C15 8 0.1625 0.0968 0.9914 1.0
C C16 8 0.1818 0.3330 0.6142 1.0
C C17 8 0.1854 0.9795 0.6741 1.0
C C18 8 0.2076 0.3692 0.3272 1.0
C C19 8 0.2417 0.4602 0.8073 1.0
C C20 8 0.2453 0.8183 0.8672 1.0
S S21 8 0.1143 0.3840 0.3022 1.0
N N22 8 0.1017 0.3754 0.3657 1.0
O O23 8 0.0386 0.2157 0.8609 1.0
O O24 8 0.0538 0.4787 0.4493 1.0
O O25 8 0.0857 0.1711 0.2635 1.0
O O26 8 0.0896 0.4015 0.7626 1.0
O O27 8 0.1588 0.3097 0.9545 1.0
]
|
[0.506,0.537,0.791,0.28,0.194,0.976,0.761,0.935,0.679,0.248,0.367,0.585,0.182,0.633,0.542,0.385,0.39,0.674,0.545,0.781,1.0,0.351,0.329,0.248,0.242,0.231,0.226,0.203,0.191,0.17,0.169,0.155,0.149,0.132,0.118,0.117,0.116,0.111,0.099,0.091]
|
COD
|
4325472
|
C8H9F8N4NiP
|
data_[Ni4P4H36C32N16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9481]
_cell_length_b [9.9421]
_cell_length_c [12.5953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiPH9C8(NF2)4]
_chemical_formula_sum '[Ni4 P4 H36 C32 N16 F32]'
_cell_volume [1232.4061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.5000 0.0000 1.0
P P1 4 0.0000 0.0463 0.7500 1.0
H H2 8 0.1029 0.2499 0.1195 1.0
H H3 8 0.1494 0.3257 0.3398 1.0
H H4 8 0.1893 0.3338 0.6518 1.0
H H5 8 0.2389 0.4122 0.8748 1.0
H H6 4 0.0000 0.4922 0.2500 1.0
C C7 8 0.1618 0.2500 0.0716 1.0
C C8 8 0.1897 0.2954 0.4040 1.0
C C9 8 0.2136 0.3002 0.5910 1.0
C C10 8 0.2433 0.3472 0.9249 1.0
N N11 8 0.1522 0.3467 0.4949 1.0
N N12 8 0.1540 0.3483 0.9965 1.0
F F13 8 0.0154 0.0424 0.8791 1.0
F F14 8 0.0301 0.4931 0.1626 1.0
F F15 8 0.1611 0.0442 0.7640 1.0
F F16 4 0.0000 0.1173 0.2500 1.0
F F17 4 0.0000 0.2039 0.7500 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
|
2222775
|
C13H9ClN2O3
|
data_[H36C52N8Cl4O12]
loop_
_atom_type_symbol
_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 [10.6120]
_cell_length_b [11.3314]
_cell_length_c [10.8456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13N2ClO3]
_chemical_formula_sum '[H36 C52 N8 Cl4 O12]'
_cell_volume [1237.5034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0801 0.2088 0.4835 1.0
H H1 4 0.1485 0.7221 0.4439 1.0
H H2 4 0.1633 0.7128 0.5880 1.0
H H3 4 0.2173 0.1443 0.3655 1.0
H H4 4 0.2733 0.5547 0.7198 1.0
H H5 4 0.3587 0.6177 0.1256 1.0
H H6 4 0.3594 0.5161 0.9384 1.0
H H7 4 0.3624 0.1076 0.8590 1.0
H H8 4 0.3951 0.1169 0.2421 1.0
C C9 4 0.1373 0.1430 0.5127 1.0
C C10 4 0.1402 0.0838 0.6261 1.0
C C11 4 0.2188 0.1046 0.4431 1.0
C C12 4 0.2203 0.5849 0.2860 1.0
C C13 4 0.2215 0.5135 0.1693 1.0
C C14 4 0.2453 0.5832 0.5257 1.0
C C15 4 0.2699 0.5308 0.4152 1.0
C C16 4 0.2924 0.5231 0.6465 1.0
C C17 4 0.3025 0.0087 0.4857 1.0
C C18 4 0.3028 0.5509 0.0976 1.0
C C19 4 0.3443 0.0730 0.9314 1.0
C C20 4 0.3641 0.0784 0.1602 1.0
C C21 4 0.3916 0.1255 0.0516 1.0
N N22 4 0.1780 0.6842 0.5184 1.0
N N23 4 0.4724 0.2309 0.0667 1.0
Cl Cl24 4 0.0357 0.1318 0.7117 1.0
O O25 4 0.1787 0.6871 0.2680 1.0
O O26 4 0.4871 0.7227 0.8253 1.0
O O27 4 0.4980 0.2304 0.4710 1.0
]
|
[0.328,0.316,0.403,0.199,0.257,0.43,0.537,0.522,0.339,0.31,0.364,0.396,0.48,0.749,0.257,0.858,0.537,0.55,0.597,0.526,1.0,0.793,0.546,0.513,0.404,0.344,0.292,0.25,0.237,0.201,0.185,0.181,0.178,0.174,0.163,0.147,0.143,0.137,0.126,0.123]
|
COD
|
2011406
|
K3NaSe8Sn3
|
data_[K6Na2Sn6Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [8.1210]
_cell_length_b [8.1210]
_cell_length_c [13.6720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [K3NaSn3Se8]
_chemical_formula_sum '[K6 Na2 Sn6 Se16]'
_cell_volume [901.6772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2773 1.0
K K1 2 0.0000 0.0000 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.0000 1.0
Sn Sn3 4 0.0000 0.5000 0.2458 1.0
Sn Sn4 2 0.0000 0.5000 0.5000 1.0
Se Se5 8 0.1642 0.3358 0.6220 1.0
Se Se6 8 0.1811 0.3189 0.1473 1.0
]
|
[0.381,0.595,0.527,0.346,0.771,0.582,0.558,0.309,0.49,0.171,0.826,0.886,0.534,0.703,0.815,0.677,0.721,0.643,0.523,0.623,1.0,0.881,0.811,0.795,0.732,0.462,0.387,0.372,0.367,0.355,0.347,0.277,0.275,0.237,0.228,0.221,0.22,0.176,0.173,0.16]
|
COD
|
2208384
|
C24H32N4O13
|
data_[H128C96N16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8490]
_cell_length_b [17.8429]
_cell_length_c [18.3058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H32C24N4O13]
_chemical_formula_sum '[H128 C96 N16 O52]'
_cell_volume [2807.1089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0109 0.0824 0.7628 1.0
H H1 2 0.0168 0.1446 0.7005 1.0
H H2 2 0.0181 0.7723 0.3896 1.0
H H3 2 0.0221 0.4570 0.0983 1.0
H H4 2 0.0331 0.0585 0.3416 1.0
H H5 2 0.0343 0.1593 0.9950 1.0
H H6 2 0.0359 0.2297 0.9409 1.0
H H7 2 0.0450 0.0599 0.5017 1.0
H H8 2 0.0574 0.9232 0.7885 1.0
H H9 2 0.0866 0.8456 0.4362 1.0
H H10 2 0.0892 0.7256 0.0089 1.0
H H11 2 0.0932 0.8587 0.8513 1.0
H H12 2 0.1052 0.6690 0.6092 1.0
H H13 2 0.1115 0.1570 0.7857 1.0
H H14 2 0.1219 0.2199 0.3371 1.0
H H15 2 0.1220 0.4577 0.5759 1.0
H H16 2 0.1229 0.6005 0.9431 1.0
H H17 2 0.1498 0.1646 0.2727 1.0
H H18 2 0.1668 0.8288 0.1485 1.0
H H19 2 0.1708 0.3061 0.7606 1.0
H H20 2 0.1712 0.4487 0.3903 1.0
H H21 2 0.1744 0.9090 0.6038 1.0
H H22 2 0.1823 0.8906 0.0873 1.0
H H23 2 0.2013 0.7796 0.4248 1.0
H H24 2 0.2047 0.5533 0.1115 1.0
H H25 2 0.2222 0.6227 0.8838 1.0
H H26 2 0.2256 0.4444 0.0195 1.0
H H27 2 0.2526 0.1099 0.9299 1.0
H H28 2 0.2571 0.0467 0.9923 1.0
H H29 2 0.2574 0.9553 0.5494 1.0
H H30 2 0.2585 0.2367 0.2957 1.0
H H31 2 0.2586 0.3434 0.1464 1.0
H H32 2 0.2631 0.5617 0.5351 1.0
H H33 2 0.2798 0.4250 0.4700 1.0
H H34 2 0.2849 0.3781 0.3961 1.0
H H35 2 0.2886 0.8961 0.1711 1.0
H H36 2 0.2934 0.5665 0.9514 1.0
H H37 2 0.2964 0.7406 0.2787 1.0
H H38 2 0.3091 0.0433 0.1418 1.0
H H39 2 0.3170 0.5518 0.7513 1.0
H H40 2 0.3188 0.2739 0.7349 1.0
H H41 2 0.3197 0.7519 0.7729 1.0
H H42 2 0.3369 0.3454 0.7891 1.0
H H43 2 0.3436 0.4602 0.2938 1.0
H H44 2 0.3558 0.8973 0.6087 1.0
H H45 2 0.3619 0.2287 0.4649 1.0
H H46 2 0.3656 0.8813 0.3650 1.0
H H47 2 0.3681 0.6678 0.3254 1.0
H H48 2 0.3794 0.2556 0.5499 1.0
H H49 2 0.3990 0.8289 0.7569 1.0
H H50 2 0.4013 0.9147 0.4485 1.0
H H51 2 0.4052 0.0994 0.9965 1.0
H H52 2 0.4057 0.6745 0.5710 1.0
H H53 2 0.4087 0.0541 0.2264 1.0
H H54 2 0.4160 0.1160 0.1641 1.0
H H55 2 0.4217 0.8301 0.0537 1.0
H H56 2 0.4525 0.7679 0.9960 1.0
H H57 2 0.4623 0.2620 0.9167 1.0
H H58 2 0.4650 0.7109 0.2749 1.0
H H59 2 0.4655 0.4518 0.1579 1.0
H H60 2 0.4767 0.1851 0.5323 1.0
H H61 2 0.4922 0.6043 0.6180 1.0
H H62 2 0.4930 0.9459 0.3894 1.0
H H63 2 0.4955 0.2616 0.2011 1.0
C C64 2 0.0086 0.4811 0.8875 1.0
C C65 2 0.0091 0.8865 0.8165 1.0
C C66 2 0.0179 0.2135 0.9893 1.0
C C67 2 0.0288 0.0313 0.3888 1.0
C C68 2 0.0326 0.9111 0.2320 1.0
C C69 2 0.0368 0.0868 0.4530 1.0
C C70 2 0.0440 0.2619 0.2319 1.0
C C71 2 0.0766 0.1197 0.7460 1.0
C C72 2 0.0788 0.7549 0.5030 1.0
C C73 2 0.0903 0.4269 0.1393 1.0
C C74 2 0.0978 0.4519 0.7524 1.0
C C75 2 0.0978 0.7912 0.4323 1.0
C C76 2 0.1071 0.6362 0.5652 1.0
C C77 2 0.1210 0.4857 0.6231 1.0
C C78 2 0.1278 0.2530 0.0512 1.0
C C79 2 0.1527 0.2170 0.2892 1.0
C C80 2 0.1807 0.5000 0.8045 1.0
C C81 2 0.1812 0.0296 0.6736 1.0
C C82 2 0.1859 0.8820 0.1406 1.0
C C83 2 0.1912 0.3742 0.1057 1.0
C C84 2 0.1979 0.5824 0.9155 1.0
C C85 2 0.2325 0.3701 0.6797 1.0
C C86 2 0.2480 0.1612 0.5240 1.0
C C87 2 0.2550 0.5892 0.5816 1.0
C C88 2 0.2678 0.3195 0.7469 1.0
C C89 2 0.2703 0.9846 0.3704 1.0
C C90 2 0.2709 0.9339 0.5998 1.0
C C91 2 0.2728 0.4282 0.4158 1.0
C C92 2 0.2791 0.5255 0.1522 1.0
C C93 2 0.2876 0.6470 0.2126 1.0
C C94 2 0.2922 0.4193 0.0648 1.0
C C95 2 0.3187 0.0733 0.9626 1.0
C C96 2 0.3603 0.1031 0.7695 1.0
C C97 2 0.3607 0.6958 0.2786 1.0
C C98 2 0.3674 0.3418 0.9722 1.0
C C99 2 0.3776 0.2120 0.5172 1.0
C C100 2 0.3814 0.0184 0.9156 1.0
C C101 2 0.3861 0.4773 0.1174 1.0
C C102 2 0.3931 0.9267 0.3955 1.0
C C103 2 0.3980 0.6362 0.6091 1.0
C C104 2 0.3989 0.4784 0.4022 1.0
C C105 2 0.4071 0.0623 0.1733 1.0
C C106 2 0.4111 0.7743 0.7600 1.0
C C107 2 0.4265 0.7446 0.6863 1.0
C C108 2 0.4583 0.0125 0.6918 1.0
C C109 2 0.4590 0.5216 0.8458 1.0
C C110 2 0.4867 0.0631 0.7491 1.0
C C111 2 0.4997 0.7966 0.0413 1.0
N N112 2 0.0663 0.9274 0.1627 1.0
N N113 2 0.1308 0.5183 0.8679 1.0
N N114 2 0.1450 0.4337 0.6853 1.0
N N115 2 0.2126 0.0824 0.7294 1.0
N N116 2 0.3084 0.9938 0.6561 1.0
N N117 2 0.3161 0.5353 0.7965 1.0
N N118 2 0.3594 0.5782 0.2081 1.0
N N119 2 0.4231 0.4738 0.3302 1.0
O O120 2 0.0301 0.9954 0.0544 1.0
O O121 2 0.0356 0.7832 0.5537 1.0
O O122 2 0.0481 0.0130 0.6407 1.0
O O123 2 0.0687 0.7387 0.8127 1.0
O O124 2 0.0868 0.3347 0.2356 1.0
O O125 2 0.0878 0.3262 0.0535 1.0
O O126 2 0.1067 0.8632 0.2732 1.0
O O127 2 0.1150 0.6814 0.5013 1.0
O O128 2 0.1574 0.9798 0.4094 1.0
O O129 2 0.1687 0.6640 0.1674 1.0
O O130 2 0.1736 0.1326 0.4560 1.0
O O131 2 0.1931 0.4764 0.1903 1.0
O O132 2 0.2118 0.1474 0.5815 1.0
O O133 2 0.2397 0.2261 0.0938 1.0
O O134 2 0.2442 0.3511 0.9285 1.0
O O135 2 0.2507 0.5366 0.6398 1.0
O O136 2 0.2669 0.0301 0.3216 1.0
O O137 2 0.2766 0.3575 0.6231 1.0
O O138 2 0.3049 0.9745 0.8725 1.0
O O139 2 0.3800 0.1526 0.8170 1.0
O O140 2 0.3865 0.6721 0.6785 1.0
O O141 2 0.4042 0.3711 0.0428 1.0
O O142 2 0.4619 0.5260 0.0746 1.0
O O143 2 0.4703 0.7795 0.6391 1.0
O O144 2 0.4706 0.4810 0.9000 1.0
O O145 2 0.4779 0.5194 0.4495 1.0
]
|
[0.279,0.391,0.28,0.3,0.249,0.284,0.354,0.235,0.256,0.537,0.25,0.221,0.273,0.325,0.32,0.358,0.209,0.315,0.283,0.23,1.0,0.609,0.608,0.545,0.544,0.503,0.493,0.482,0.465,0.433,0.419,0.401,0.39,0.383,0.379,0.366,0.364,0.347,0.343,0.336]
|
COD
|
2234979
|
C18H24F6N2O4Si
|
data_[Si2H48C36N4O8F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1830]
_cell_length_b [5.7531]
_cell_length_c [17.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH24C18N2(O2F3)2]
_chemical_formula_sum '[Si2 H48 C36 N4 O8 F12]'
_cell_volume [1053.4888]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0126 0.5728 0.1545 1.0
H H2 4 0.0499 0.6381 0.8820 1.0
H H3 4 0.0661 0.0763 0.4289 1.0
H H4 4 0.1696 0.2449 0.3435 1.0
H H5 4 0.1700 0.0176 0.1709 1.0
H H6 4 0.2708 0.6816 0.9182 1.0
H H7 4 0.2872 0.0580 0.4634 1.0
H H8 4 0.2959 0.5975 0.1565 1.0
H H9 4 0.3703 0.6165 0.5876 1.0
H H10 4 0.3988 0.7209 0.3289 1.0
H H11 4 0.4135 0.2308 0.7006 1.0
H H12 4 0.4405 0.1605 0.9399 1.0
C C13 4 0.1435 0.5392 0.7664 1.0
C C14 4 0.1641 0.0759 0.3490 1.0
C C15 4 0.2808 0.5161 0.9112 1.0
C C16 4 0.3727 0.5799 0.1458 1.0
C C17 4 0.4001 0.0225 0.3886 1.0
C C18 4 0.4168 0.7497 0.1044 1.0
C C19 4 0.4424 0.1169 0.6714 1.0
C C20 4 0.4450 0.6453 0.8460 1.0
C C21 4 0.4702 0.2226 0.4124 1.0
N N22 4 0.0562 0.0158 0.3794 1.0
O O23 4 0.1006 0.7334 0.7535 1.0
O O24 4 0.1779 0.0905 0.2135 1.0
F F25 4 0.0710 0.2409 0.5254 1.0
F F26 4 0.0781 0.5409 0.4300 1.0
F F27 4 0.1142 0.6323 0.5722 1.0
]
|
[0.297,0.223,0.414,0.367,0.366,0.541,0.72,0.541,0.945,0.384,0.587,0.405,0.909,0.742,0.405,0.537,0.484,0.462,0.653,0.509,1.0,0.691,0.481,0.467,0.435,0.375,0.331,0.323,0.316,0.311,0.308,0.281,0.269,0.241,0.239,0.239,0.239,0.229,0.227,0.217]
|
COD
|
2233214
|
C8H17N3O3S4
|
data_[H34C16S8N6O6]
loop_
_atom_type_symbol
_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 [7.0900]
_cell_length_b [9.9820]
_cell_length_c [11.5130]
_cell_angle_alpha [100.8720]
_cell_angle_beta [96.8270]
_cell_angle_gamma [91.3590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C8S4(NO)3]
_chemical_formula_sum '[H34 C16 S8 N6 O6]'
_cell_volume [793.6141]
_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 0.0047 0.6992 0.9957 0.8629
H H1 2 0.0093 0.7106 0.0059 0.1371
H H2 2 0.0290 0.6716 0.8598 0.8629
H H3 2 0.0893 0.6289 0.2815 0.395
H H4 2 0.0943 0.6316 0.4838 0.395
H H5 2 0.1030 0.0168 0.2017 1.0
H H6 2 0.1156 0.8070 0.9433 0.8629
H H7 2 0.1410 0.8248 0.9765 0.1371
H H8 2 0.1607 0.6936 0.2710 0.605
H H9 2 0.1725 0.5532 0.1848 0.605
H H10 2 0.2205 0.7179 0.5081 0.605
H H11 2 0.2215 0.7320 0.0647 0.1371
H H12 2 0.2269 0.5592 0.1938 0.395
H H13 2 0.2380 0.2370 0.4320 1.0
H H14 2 0.2399 0.5925 0.5721 0.605
H H15 2 0.2405 0.1472 0.2382 1.0
H H16 2 0.2722 0.6043 0.5693 0.395
H H17 2 0.2770 0.3230 0.8220 1.0
H H18 2 0.2811 0.7239 0.4990 0.395
H H19 2 0.2912 0.6967 0.2821 0.395
H H20 2 0.3234 0.0026 0.2058 1.0
H H21 2 0.3410 0.6355 0.7758 0.8629
H H22 2 0.3520 0.6181 0.2719 0.605
H H23 2 0.4000 0.6296 0.4989 0.605
H H24 2 0.4320 0.7692 0.8598 0.8629
H H25 2 0.4509 0.7311 0.8146 0.1371
H H26 2 0.4606 0.3671 0.1486 0.8629
H H27 2 0.4724 0.3958 0.1358 0.1371
H H28 2 0.4821 0.7358 0.9524 0.1371
C C29 2 0.0886 0.7112 0.9385 0.8629
C C30 2 0.1360 0.7350 0.9939 0.1371
C C31 2 0.2160 0.6060 0.2625 0.605
C C32 2 0.2200 0.6115 0.2720 0.395
C C33 2 0.2250 0.0526 0.2426 1.0
C C34 2 0.2310 0.6329 0.4958 0.395
C C35 2 0.2374 0.0388 0.3697 1.0
C C36 2 0.2555 0.1637 0.5720 1.0
C C37 2 0.2650 0.6272 0.5029 0.605
C C38 2 0.2794 0.1273 0.7769 1.0
C C39 2 0.4168 0.6718 0.8504 0.8629
C C40 2 0.4440 0.6790 0.8760 0.1371
S S41 2 0.1472 0.5194 0.3728 0.605
S S42 2 0.2077 0.6133 0.8695 0.1371
S S43 2 0.2667 0.0207 0.6377 1.0
S S44 2 0.2989 0.0742 0.9064 1.0
S S45 2 0.3021 0.6305 0.9690 0.8629
S S46 2 0.3122 0.5214 0.3773 0.395
N N47 2 0.2429 0.1585 0.4517 1.0
N N48 2 0.2592 0.2794 0.6457 1.0
N N49 2 0.2732 0.2559 0.7598 1.0
O O50 2 0.1799 0.3913 0.3575 0.395
O O51 2 0.2350 0.4742 0.8952 0.1371
O O52 2 0.2408 0.9291 0.4019 1.0
O O53 2 0.2521 0.4816 0.9404 0.8629
O O54 2 0.2642 0.3906 0.3592 0.605
]
|
[0.281,0.24,0.251,0.364,0.21,0.373,0.284,0.238,0.34,0.285,0.221,0.213,0.201,0.243,0.3,0.191,0.45,0.273,0.436,0.285,1.0,0.348,0.325,0.312,0.279,0.247,0.24,0.231,0.23,0.209,0.192,0.175,0.174,0.171,0.17,0.159,0.157,0.155,0.147,0.146]
|
COD
|
2220301
|
C26H30CuN4O10
|
data_[Cu4H120C104N16O40]
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 [14.7650]
_cell_length_b [12.7640]
_cell_length_c [17.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH30C26(N2O5)2]
_chemical_formula_sum '[Cu4 H120 C104 N16 O40]'
_cell_volume [2751.4376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3665 0.7487 0.0102 1.0
H H1 4 0.0069 0.2059 0.2643 1.0
H H2 4 0.0178 0.0582 0.0885 1.0
H H3 4 0.0270 0.7173 0.6360 1.0
H H4 4 0.0382 0.2399 0.5896 1.0
H H5 4 0.0406 0.0124 0.7859 1.0
H H6 4 0.0592 0.1457 0.6074 1.0
H H7 4 0.1084 0.0886 0.4384 1.0
H H8 4 0.1126 0.1448 0.4948 1.0
H H9 4 0.1146 0.0691 0.0241 1.0
H H10 4 0.1162 0.0802 0.1640 1.0
H H11 4 0.1228 0.5529 0.0871 1.0
H H12 4 0.1259 0.6994 0.3894 1.0
H H13 4 0.1543 0.0365 0.9874 1.0
H H14 4 0.1619 0.6264 0.9871 1.0
H H15 4 0.1622 0.6270 0.6102 1.0
H H16 4 0.1689 0.0479 0.3137 1.0
H H17 4 0.1830 0.1809 0.8576 1.0
H H18 4 0.1986 0.1438 0.3155 1.0
H H19 4 0.2110 0.2354 0.9264 1.0
H H20 4 0.2524 0.5460 0.2405 1.0
H H21 4 0.2559 0.1667 0.7350 1.0
H H22 4 0.2688 0.2481 0.6242 1.0
H H23 4 0.3291 0.5638 0.6684 1.0
H H24 4 0.3385 0.0242 0.9622 1.0
H H25 4 0.3567 0.0538 0.5381 1.0
H H26 4 0.3885 0.1540 0.0829 1.0
H H27 4 0.4019 0.1642 0.8845 1.0
H H28 4 0.4123 0.1263 0.4488 1.0
H H29 4 0.4473 0.5888 0.3719 1.0
H H30 4 0.4773 0.0352 0.6922 1.0
C C31 4 0.0319 0.0352 0.7316 1.0
C C32 4 0.0608 0.7345 0.2570 1.0
C C33 4 0.0808 0.7203 0.6981 1.0
C C34 4 0.1413 0.7306 0.3496 1.0
C C35 4 0.1828 0.6777 0.7306 1.0
C C36 4 0.1912 0.5805 0.1096 1.0
C C37 4 0.2128 0.6313 0.6729 1.0
C C38 4 0.2148 0.6261 0.0496 1.0
C C39 4 0.2602 0.6845 0.8251 1.0
C C40 4 0.2679 0.5766 0.2005 1.0
C C41 4 0.3123 0.5941 0.7077 1.0
C C42 4 0.3204 0.1984 0.7502 1.0
C C43 4 0.3282 0.2461 0.6843 1.0
C C44 4 0.3364 0.5437 0.4805 1.0
C C45 4 0.3675 0.6448 0.8622 1.0
C C46 4 0.3707 0.6187 0.2342 1.0
C C47 4 0.3871 0.6659 0.1702 1.0
C C48 4 0.3940 0.5993 0.8034 1.0
C C49 4 0.4086 0.1968 0.8401 1.0
C C50 4 0.4266 0.2076 0.2075 1.0
C C51 4 0.4278 0.0760 0.5651 1.0
C C52 4 0.4448 0.1584 0.1443 1.0
C C53 4 0.4581 0.6179 0.3286 1.0
C C54 4 0.4617 0.1208 0.5117 1.0
C C55 4 0.4889 0.7120 0.2003 1.0
C C56 4 0.4993 0.0652 0.6563 1.0
N N57 4 0.2387 0.7307 0.8834 1.0
N N58 4 0.3106 0.6692 0.0792 1.0
N N59 4 0.4395 0.6553 0.9533 1.0
N N60 4 0.4977 0.7407 0.6353 1.0
O O61 4 0.0446 0.1818 0.5693 1.0
O O62 4 0.0555 0.5125 0.8391 1.0
O O63 4 0.0646 0.1039 0.1125 1.0
O O64 4 0.0980 0.0518 0.9721 1.0
O O65 4 0.1086 0.0838 0.7400 1.0
O O66 4 0.1408 0.1465 0.4711 1.0
O O67 4 0.1998 0.0825 0.3028 1.0
O O68 4 0.2301 0.2213 0.8948 1.0
O O69 4 0.2761 0.5600 0.5067 1.0
O O70 4 0.3955 0.6097 0.4761 1.0
]
|
[0.352,0.341,0.141,0.539,0.488,0.137,0.235,0.31,0.325,0.256,0.292,0.232,0.394,0.469,0.342,0.192,0.417,0.521,0.521,0.41,1.0,0.843,0.774,0.444,0.435,0.42,0.419,0.407,0.351,0.334,0.324,0.324,0.321,0.308,0.294,0.294,0.279,0.278,0.274,0.271]
|
COD
|
2021042
|
C20H16N2O16S2U2
|
data_[U2H16C20S2N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9406]
_cell_length_b [8.5527]
_cell_length_c [12.7193]
_cell_angle_alpha [108.5810]
_cell_angle_beta [90.9300]
_cell_angle_gamma [92.3960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UH8C10SNO8]
_chemical_formula_sum '[U2 H16 C20 S2 N2 O16]'
_cell_volume [714.6983]
_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
[
U U0 2 0.2327 0.3262 0.8234 1.0
H H1 2 0.0528 0.9873 0.0879 1.0
H H2 2 0.0619 0.7515 0.7270 1.0
H H3 2 0.0632 0.7098 0.5390 1.0
H H4 2 0.0977 0.1752 0.1058 1.0
H H5 2 0.2412 0.8073 0.9645 1.0
H H6 2 0.3845 0.9701 0.2386 1.0
H H7 2 0.4097 0.0260 0.4298 1.0
H H8 2 0.4801 0.2552 0.1344 1.0
C C9 2 0.0321 0.2029 0.3056 1.0
C C10 2 0.0327 0.2307 0.4179 1.0
C C11 2 0.1465 0.0785 0.1192 1.0
C C12 2 0.1802 0.1680 0.4663 1.0
C C13 2 0.1948 0.2049 0.5877 1.0
C C14 2 0.2996 0.0399 0.2847 1.0
C C15 2 0.3120 0.0708 0.3990 1.0
C C16 2 0.3331 0.0381 0.0612 1.0
C C17 2 0.3449 0.8844 0.9790 1.0
C C18 2 0.4882 0.1525 0.0807 1.0
S S19 2 0.2516 0.5572 0.1288 1.0
N N20 2 0.1655 0.1106 0.2416 1.0
O O21 2 0.0479 0.2360 0.6464 1.0
O O22 2 0.0929 0.6697 0.1300 1.0
O O23 2 0.2274 0.4741 0.2105 1.0
O O24 2 0.2274 0.1180 0.8300 1.0
O O25 2 0.2354 0.5305 0.8099 1.0
O O26 2 0.2548 0.4338 0.0162 1.0
O O27 2 0.3628 0.2131 0.6346 1.0
O O28 2 0.4355 0.6602 0.1476 1.0
]
|
[0.191,0.285,0.123,0.277,0.246,0.315,0.471,0.246,0.312,0.231,0.308,0.233,0.373,0.385,0.424,0.182,0.364,0.521,0.444,0.46,1.0,0.95,0.938,0.829,0.778,0.769,0.756,0.722,0.721,0.7,0.685,0.672,0.643,0.589,0.587,0.583,0.579,0.561,0.55,0.544]
|
COD
|
2235523
|
C18H15ClN6O3
|
data_[H30C36N12Cl2O6]
loop_
_atom_type_symbol
_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 [8.6603]
_cell_length_b [10.2844]
_cell_length_c [10.4033]
_cell_angle_alpha [83.8160]
_cell_angle_beta [81.4020]
_cell_angle_gamma [76.3730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18N6ClO3]
_chemical_formula_sum '[H30 C36 N12 Cl2 O6]'
_cell_volume [887.8392]
_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 0.0510 0.0894 0.7551 1.0
H H1 2 0.0669 0.1664 0.6133 1.0
H H2 2 0.0763 0.7751 0.2777 1.0
H H3 2 0.0974 0.8952 0.7839 1.0
H H4 2 0.1087 0.6717 0.8638 1.0
H H5 2 0.1660 0.7102 0.4563 1.0
H H6 2 0.2565 0.3125 0.9350 1.0
H H7 2 0.2643 0.1063 0.0607 1.0
H H8 2 0.2732 0.3307 0.3197 1.0
H H9 2 0.2840 0.1076 0.3981 1.0
H H10 2 0.4295 0.6193 0.2002 1.0
H H11 2 0.4354 0.4940 0.8711 1.0
H H12 2 0.4358 0.9053 0.7334 1.0
H H13 2 0.4375 0.1114 0.6095 1.0
H H14 2 0.4396 0.4643 0.2463 1.0
C C15 2 0.0086 0.8572 0.3129 1.0
C C16 2 0.0209 0.8502 0.7639 1.0
C C17 2 0.0286 0.7170 0.8114 1.0
C C18 2 0.0825 0.3482 0.2194 1.0
C C19 2 0.0973 0.0810 0.3125 1.0
C C20 2 0.1117 0.9373 0.3578 1.0
C C21 2 0.1990 0.2843 0.2980 1.0
C C22 2 0.2051 0.1516 0.3440 1.0
C C23 2 0.2930 0.2299 0.8953 1.0
C C24 2 0.2965 0.1086 0.9693 1.0
C C25 2 0.3248 0.5512 0.5953 1.0
C C26 2 0.3408 0.6907 0.5570 1.0
C C27 2 0.3439 0.2284 0.7617 1.0
C C28 2 0.3485 0.9908 0.9060 1.0
C C29 2 0.3877 0.4617 0.6931 1.0
C C30 2 0.4001 0.1095 0.7002 1.0
C C31 2 0.4007 0.9879 0.7732 1.0
C C32 2 0.4979 0.4686 0.7874 1.0
N N33 2 0.2196 0.8872 0.4338 1.0
N N34 2 0.2329 0.4932 0.5328 1.0
N N35 2 0.2336 0.7538 0.4740 1.0
N N36 2 0.2349 0.3726 0.5853 1.0
N N37 2 0.3287 0.3523 0.6835 1.0
N N38 2 0.3456 0.8629 0.9839 1.0
Cl Cl39 2 0.0773 0.5135 0.1582 1.0
O O40 2 0.3063 0.8655 0.1016 1.0
O O41 2 0.3838 0.7598 0.9273 1.0
O O42 2 0.4378 0.7413 0.5959 1.0
]
|
[0.263,0.344,0.267,0.347,0.325,0.591,0.153,0.216,0.244,0.513,0.239,0.518,0.623,0.307,0.301,0.299,0.286,0.357,0.505,0.325,1.0,0.968,0.872,0.544,0.47,0.393,0.378,0.355,0.324,0.312,0.272,0.268,0.236,0.226,0.226,0.223,0.201,0.194,0.185,0.178]
|
COD
|
2240118
|
C22H31NO2S
|
data_[H124C88S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1567]
_cell_length_b [10.2951]
_cell_length_c [22.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H31C22SNO2]
_chemical_formula_sum '[H124 C88 S4 N4 O8]'
_cell_volume [2120.4901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0004 0.4572 0.2463 1.0
H H1 4 0.0032 0.1769 0.2802 1.0
H H2 4 0.0142 0.2715 0.1393 1.0
H H3 4 0.0230 0.6819 0.5167 1.0
H H4 4 0.0265 0.5542 0.9267 1.0
H H5 4 0.0292 0.1809 0.7668 1.0
H H6 4 0.0323 0.4311 0.4075 1.0
H H7 4 0.0423 0.2651 0.0691 1.0
H H8 4 0.0441 0.5609 0.7671 1.0
H H9 4 0.0585 0.8418 0.8023 1.0
H H10 4 0.0623 0.8191 0.5940 1.0
H H11 4 0.0625 0.0135 0.1388 1.0
H H12 4 0.0656 0.8162 0.6652 1.0
H H13 4 0.0669 0.1337 0.8745 1.0
H H14 4 0.0883 0.0312 0.0689 1.0
H H15 4 0.1077 0.8232 0.4059 1.0
H H16 4 0.1180 0.7234 0.1166 1.0
H H17 4 0.1283 0.6028 0.0719 1.0
H H18 4 0.1599 0.6126 0.3126 1.0
H H19 4 0.1704 0.0421 0.9632 1.0
H H20 4 0.1740 0.5855 0.1401 1.0
H H21 4 0.2046 0.7075 0.9501 1.0
H H22 4 0.2061 0.7716 0.6281 1.0
H H23 4 0.2066 0.1222 0.6009 1.0
H H24 4 0.2145 0.3275 0.8537 1.0
H H25 4 0.2157 0.5558 0.5823 1.0
H H26 4 0.2169 0.8394 0.2493 1.0
H H27 4 0.2245 0.2765 0.3049 1.0
H H28 4 0.2257 0.0800 0.4754 1.0
H H29 4 0.2436 0.0248 0.4093 1.0
H H30 4 0.2443 0.4807 0.8540 1.0
C C31 4 0.0039 0.6442 0.9253 1.0
C C32 4 0.0069 0.0870 0.7698 1.0
C C33 4 0.0150 0.0150 0.0998 1.0
C C34 4 0.0316 0.7577 0.3996 1.0
C C35 4 0.0421 0.6336 0.6282 1.0
C C36 4 0.0637 0.4105 0.5770 1.0
C C37 4 0.0790 0.8691 0.9371 1.0
C C38 4 0.0895 0.9983 0.2630 1.0
C C39 4 0.0915 0.1285 0.2791 1.0
C C40 4 0.0991 0.7725 0.6289 1.0
C C41 4 0.0995 0.6227 0.4015 1.0
C C42 4 0.1073 0.5535 0.5769 1.0
C C43 4 0.1096 0.7357 0.9391 1.0
C C44 4 0.1349 0.1848 0.5904 1.0
C C45 4 0.1479 0.8826 0.7917 1.0
C C46 4 0.1484 0.0126 0.7743 1.0
C C47 4 0.1711 0.3171 0.5910 1.0
C C48 4 0.1736 0.6454 0.1062 1.0
C C49 4 0.2062 0.9595 0.9471 1.0
C C50 4 0.2101 0.6052 0.3509 1.0
C C51 4 0.2188 0.9284 0.2605 1.0
C C52 4 0.2230 0.1876 0.2936 1.0
S S53 4 0.2085 0.6014 0.4696 1.0
N N54 4 0.0771 0.6154 0.5190 1.0
O O55 4 0.0881 0.5666 0.6810 1.0
O O56 4 0.1878 0.2860 0.9708 1.0
]
|
[0.285,0.263,0.323,0.22,0.168,0.168,0.227,0.227,0.15,0.15,0.224,0.224,0.459,0.281,0.236,0.362,0.367,0.486,0.387,0.312,1.0,0.959,0.735,0.524,0.444,0.436,0.432,0.421,0.404,0.399,0.396,0.392,0.317,0.289,0.28,0.276,0.274,0.259,0.246,0.23]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.