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
|
2232274
|
C15H22O4
|
data_[H88C60O16]
loop_
_atom_type_symbol
_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 [9.8627]
_cell_length_b [10.5674]
_cell_length_c [13.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C15O4]
_chemical_formula_sum '[H88 C60 O16]'
_cell_volume [1371.2112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0030 0.7318 0.6049 1.0
H H1 4 0.0198 0.5069 0.7275 1.0
H H2 4 0.0367 0.5811 0.2284 1.0
H H3 4 0.0437 0.1111 0.6197 1.0
H H4 4 0.0482 0.3059 0.0550 1.0
H H5 4 0.0488 0.5277 0.0317 1.0
H H6 4 0.0505 0.8825 0.8104 1.0
H H7 4 0.0526 0.3774 0.7802 1.0
H H8 4 0.0819 0.6420 0.3316 1.0
H H9 4 0.0976 0.8629 0.4318 1.0
H H10 4 0.1033 0.4572 0.9350 1.0
H H11 4 0.1179 0.6850 0.5318 1.0
H H12 4 0.1632 0.5276 0.2863 1.0
H H13 4 0.1645 0.7142 0.7612 1.0
H H14 4 0.1653 0.1438 0.4708 1.0
H H15 4 0.1857 0.2415 0.2434 1.0
H H16 4 0.1967 0.1824 0.7580 1.0
H H17 4 0.2093 0.0468 0.2825 1.0
H H18 4 0.2306 0.3028 0.5802 1.0
H H19 4 0.2371 0.1584 0.0881 1.0
H H20 4 0.2388 0.0128 0.4822 1.0
H H21 4 0.2459 0.3527 0.1787 1.0
C C22 4 0.0149 0.9744 0.1495 1.0
C C23 4 0.0170 0.9268 0.7519 1.0
C C24 4 0.0234 0.4720 0.9763 1.0
C C25 4 0.0258 0.8470 0.4805 1.0
C C26 4 0.0340 0.4057 0.4407 1.0
C C27 4 0.0747 0.5643 0.2942 1.0
C C28 4 0.0786 0.7594 0.5633 1.0
C C29 4 0.0855 0.0365 0.5885 1.0
C C30 4 0.1339 0.9486 0.6764 1.0
C C31 4 0.1429 0.9418 0.1638 1.0
C C32 4 0.1849 0.8216 0.6314 1.0
C C33 4 0.1882 0.8538 0.0814 1.0
C C34 4 0.2011 0.0837 0.5196 1.0
C C35 4 0.2340 0.7266 0.7111 1.0
C C36 4 0.2498 0.9850 0.2360 1.0
O O37 4 0.0669 0.8348 0.0197 1.0
O O38 4 0.1455 0.4080 0.4783 1.0
O O39 4 0.2022 0.1196 0.7945 1.0
O O40 4 0.2267 0.7377 0.1227 1.0
]
|
[0.176,0.18,0.136,0.212,0.301,0.26,0.26,0.25,0.291,0.379,0.274,0.379,0.411,0.411,0.293,0.186,0.221,0.357,0.203,0.203,1.0,0.73,0.614,0.612,0.338,0.327,0.323,0.319,0.266,0.25,0.25,0.249,0.213,0.209,0.208,0.208,0.202,0.2,0.2,0.2]
|
COD
|
2011315
|
C18H26O4
|
data_[H104C72O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9888]
_cell_length_b [15.5672]
_cell_length_c [12.3268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C9O2]
_chemical_formula_sum '[H104 C72 O16]'
_cell_volume [1614.1562]
_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 0.0182 0.0986 0.6245 1.0
H H1 4 0.0356 0.6809 0.4171 1.0
H H2 4 0.0524 0.2011 0.4925 1.0
H H3 4 0.0907 0.2306 0.8412 1.0
H H4 4 0.0974 0.0577 0.1130 1.0
H H5 4 0.1214 0.1621 0.9492 1.0
H H6 4 0.1553 0.7094 0.3745 1.0
H H7 4 0.1629 0.1082 0.4120 1.0
H H8 4 0.1974 0.5665 0.1309 1.0
H H9 4 0.2253 0.2304 0.6083 1.0
H H10 4 0.2263 0.7259 0.0737 1.0
H H11 4 0.2291 0.6144 0.8996 1.0
H H12 4 0.2414 0.0864 0.5614 1.0
H H13 4 0.2487 0.6809 0.6358 1.0
H H14 4 0.2649 0.6210 0.2611 1.0
H H15 4 0.2855 0.5362 0.7673 1.0
H H16 4 0.3219 0.0681 0.0961 1.0
H H17 4 0.3243 0.1531 0.9020 1.0
H H18 4 0.3274 0.2016 0.3496 1.0
H H19 4 0.4373 0.0931 0.5058 1.0
H H20 4 0.4430 0.0482 0.0514 1.0
H H21 4 0.4517 0.6016 0.1922 1.0
H H22 4 0.4605 0.5026 0.2299 1.0
H H23 4 0.4628 0.6551 0.6038 1.0
H H24 4 0.4744 0.1604 0.6170 1.0
H H25 4 0.5000 0.2326 0.7977 1.0
C C26 4 0.0054 0.5665 0.8224 1.0
C C27 4 0.0733 0.5367 0.3471 1.0
C C28 4 0.0737 0.0262 0.1667 1.0
C C29 4 0.1074 0.0103 0.7688 1.0
C C30 4 0.1467 0.6770 0.4396 1.0
C C31 4 0.1522 0.5762 0.8366 1.0
C C32 4 0.1625 0.2152 0.9332 1.0
C C33 4 0.1627 0.2125 0.5168 1.0
C C34 4 0.1854 0.5297 0.7583 1.0
C C35 4 0.2340 0.1305 0.5005 1.0
C C36 4 0.2586 0.7142 0.5721 1.0
C C37 4 0.2773 0.5671 0.2248 1.0
C C38 4 0.3298 0.1985 0.9617 1.0
C C39 4 0.3970 0.2190 0.4420 1.0
C C40 4 0.3993 0.1462 0.5250 1.0
C C41 4 0.4275 0.0822 0.1117 1.0
C C42 4 0.4306 0.7137 0.6117 1.0
C C43 4 0.4432 0.5614 0.2504 1.0
O O44 4 0.1898 0.5885 0.4414 1.0
O O45 4 0.2553 0.0059 0.7851 1.0
O O46 4 0.4368 0.1716 0.0921 1.0
O O47 4 0.4447 0.7288 0.0285 1.0
]
|
[0.228,0.313,0.568,0.207,0.197,0.243,0.121,0.806,0.368,0.223,0.899,0.225,0.384,0.526,0.44,0.274,0.329,0.432,0.261,0.535,1.0,0.463,0.461,0.364,0.303,0.244,0.226,0.221,0.22,0.174,0.171,0.171,0.171,0.164,0.152,0.149,0.142,0.141,0.139,0.134]
|
COD
|
2225938
|
C13H16N4O3
|
data_[H32C26N8O6]
loop_
_atom_type_symbol
_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 [6.9610]
_cell_length_b [7.3730]
_cell_length_c [14.5350]
_cell_angle_alpha [86.4050]
_cell_angle_beta [85.1830]
_cell_angle_gamma [65.7260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C13N4O3]
_chemical_formula_sum '[H32 C26 N8 O6]'
_cell_volume [677.3056]
_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 0.0091 0.6978 0.0006 1.0
H H1 2 0.0109 0.6729 0.4206 1.0
H H2 2 0.0164 0.3724 0.2625 1.0
H H3 2 0.0563 0.3182 0.1580 1.0
H H4 2 0.0887 0.2023 0.6679 1.0
H H5 2 0.1140 0.7461 0.0816 1.0
H H6 2 0.1375 0.1003 0.5722 1.0
H H7 2 0.2177 0.5356 0.0380 1.0
H H8 2 0.2217 0.8364 0.4285 1.0
H H9 2 0.2528 0.7598 0.3276 1.0
H H10 2 0.2574 0.3782 0.8777 1.0
H H11 2 0.2951 0.3270 0.7729 1.0
H H12 2 0.3333 0.1648 0.3936 1.0
H H13 2 0.3589 0.8954 0.0377 1.0
H H14 2 0.4169 0.2886 0.4406 1.0
H H15 2 0.4780 0.3351 0.8261 1.0
C C16 2 0.0126 0.7009 0.7837 1.0
C C17 2 0.0317 0.1990 0.6104 1.0
C C18 2 0.0780 0.0833 0.2433 1.0
C C19 2 0.1408 0.6754 0.0254 1.0
C C20 2 0.1525 0.8512 0.3715 1.0
C C21 2 0.2551 0.6151 0.7935 1.0
C C22 2 0.2672 0.7477 0.9573 1.0
C C23 2 0.3125 0.7231 0.8633 1.0
C C24 2 0.3282 0.3931 0.8200 1.0
C C25 2 0.3419 0.5481 0.6248 1.0
C C26 2 0.3682 0.6404 0.7021 1.0
C C27 2 0.4375 0.8266 0.8413 1.0
C C28 2 0.4908 0.7439 0.6879 1.0
N N29 2 0.3189 0.4715 0.5632 1.0
N N30 2 0.3649 0.8596 0.9820 1.0
N N31 2 0.4077 0.2338 0.3916 1.0
N N32 2 0.4738 0.9108 0.9108 1.0
O O33 2 0.0899 0.0538 0.3350 1.0
O O34 2 0.1338 0.9518 0.1899 1.0
O O35 2 0.4744 0.1545 0.2449 1.0
]
|
[0.163,0.316,0.164,0.292,0.251,0.435,0.343,0.333,0.288,0.325,0.345,0.159,0.566,0.333,0.334,0.373,0.286,0.536,0.399,0.368,1.0,0.76,0.642,0.595,0.485,0.463,0.438,0.427,0.416,0.409,0.398,0.351,0.349,0.337,0.324,0.309,0.3,0.297,0.289,0.282]
|
COD
|
2219516
|
C49H41Cl3NiOP2
|
data_[Ni4P8H164C196Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [21.2030]
_cell_length_b [10.9570]
_cell_length_c [21.0480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiP2H41C49Cl3O]
_chemical_formula_sum '[Ni4 P8 H164 C196 Cl12 O4]'
_cell_volume [4319.5255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3021 0.0859 0.1583 1.0
P P1 4 0.2723 0.1647 0.0507 1.0
P P2 4 0.3251 0.0063 0.2643 1.0
H H3 4 0.0090 0.7333 0.1421 1.0
H H4 4 0.0131 0.2377 0.1358 1.0
H H5 4 0.0240 0.5498 0.4170 1.0
H H6 4 0.0481 0.1206 0.4631 1.0
H H7 4 0.0490 0.1135 0.8337 1.0
H H8 4 0.0559 0.5768 0.5681 1.0
H H9 4 0.0664 0.6471 0.9592 1.0
H H10 4 0.0876 0.5869 0.2478 1.0
H H11 4 0.0994 0.5231 0.8275 1.0
H H12 4 0.1347 0.5687 0.9789 1.0
H H13 4 0.1444 0.6976 0.8045 1.0
H H14 4 0.1514 0.1616 0.3303 1.0
H H15 4 0.1529 0.5032 0.2950 1.0
H H16 4 0.1548 0.5861 0.2352 1.0
H H17 4 0.1655 0.1679 0.5442 1.0
H H18 4 0.1658 0.0674 0.9151 1.0
H H19 4 0.1691 0.5121 0.6017 1.0
H H20 4 0.2253 0.0440 0.7265 1.0
H H21 4 0.2375 0.6889 0.7780 1.0
H H22 4 0.2415 0.1061 0.4713 1.0
H H23 4 0.2495 0.1703 0.3100 1.0
H H24 4 0.2819 0.5885 0.5279 1.0
H H25 4 0.2821 0.7035 0.6771 1.0
H H26 4 0.2970 0.5809 0.9890 1.0
H H27 4 0.3005 0.1701 0.7083 1.0
H H28 4 0.3038 0.7076 0.4503 1.0
H H29 4 0.3223 0.6003 0.1830 1.0
H H30 4 0.3243 0.2101 0.9474 1.0
H H31 4 0.3355 0.6180 0.3710 1.0
H H32 4 0.3493 0.0893 0.8720 1.0
H H33 4 0.3787 0.0260 0.4186 1.0
H H34 4 0.4028 0.2294 0.6533 1.0
H H35 4 0.4048 0.6144 0.0875 1.0
H H36 4 0.4244 0.5350 0.2807 1.0
H H37 4 0.4253 0.1935 0.2764 1.0
H H38 4 0.4450 0.6356 0.8707 1.0
H H39 4 0.4593 0.0410 0.6689 1.0
H H40 4 0.4599 0.1469 0.5089 1.0
H H41 4 0.4788 0.7057 0.5168 1.0
H H42 4 0.4864 0.6680 0.3740 1.0
H H43 4 0.4950 0.6818 0.6320 1.0
C C44 4 0.0226 0.0753 0.0977 1.0
C C45 4 0.0382 0.2491 0.8906 1.0
C C46 4 0.0452 0.1886 0.1291 1.0
C C47 4 0.0703 0.0002 0.0885 1.0
C C48 4 0.0719 0.1833 0.4534 1.0
C C49 4 0.0724 0.1580 0.8761 1.0
C C50 4 0.0928 0.0636 0.6947 1.0
C C51 4 0.1131 0.2317 0.1507 1.0
C C52 4 0.1173 0.6422 0.9912 1.0
C C53 4 0.1249 0.5371 0.2479 1.0
C C54 4 0.1373 0.1525 0.6834 1.0
C C55 4 0.1382 0.0388 0.1093 1.0
C C56 4 0.1384 0.5189 0.8187 1.0
C C57 4 0.1423 0.2116 0.5015 1.0
C C58 4 0.1427 0.1311 0.9249 1.0
C C59 4 0.1628 0.1510 0.1413 1.0
C C60 4 0.1648 0.6226 0.8042 1.0
C C61 4 0.1692 0.0906 0.3204 1.0
C C62 4 0.1786 0.1968 0.9871 1.0
C C63 4 0.2087 0.1194 0.7049 1.0
C C64 4 0.2212 0.6174 0.7891 1.0
C C65 4 0.2276 0.0955 0.3072 1.0
C C66 4 0.2331 0.1868 0.1637 1.0
C C67 4 0.2542 0.1961 0.6945 1.0
C C68 4 0.2542 0.5083 0.7901 1.0
C C69 4 0.2852 0.0936 0.5119 1.0
C C70 4 0.2945 0.5516 0.4956 1.0
C C71 4 0.2992 0.0733 0.9948 1.0
C C72 4 0.3079 0.6232 0.4495 1.0
C C73 4 0.3157 0.1875 0.5609 1.0
C C74 4 0.3187 0.5187 0.0223 1.0
C C75 4 0.3200 0.1257 0.9483 1.0
C C76 4 0.3231 0.7292 0.7175 1.0
C C77 4 0.3272 0.5701 0.4028 1.0
C C78 4 0.3345 0.0533 0.9028 1.0
C C79 4 0.3475 0.6537 0.2209 1.0
C C80 4 0.3593 0.6497 0.7738 1.0
C C81 4 0.3810 0.1675 0.6198 1.0
C C82 4 0.3827 0.5386 0.0806 1.0
C C83 4 0.3928 0.0981 0.3373 1.0
C C84 4 0.4041 0.0847 0.4081 1.0
C C85 4 0.4082 0.6144 0.2789 1.0
C C86 4 0.4149 0.0538 0.6293 1.0
C C87 4 0.4201 0.6883 0.8324 1.0
C C88 4 0.4314 0.1846 0.3229 1.0
C C89 4 0.4447 0.6936 0.3344 1.0
C C90 4 0.4523 0.1571 0.4619 1.0
C C91 4 0.4795 0.2412 0.8778 1.0
C C92 4 0.4892 0.2442 0.4466 1.0
Cl Cl93 4 0.1305 0.6286 0.0768 1.0
Cl Cl94 4 0.1563 0.7385 0.4758 1.0
Cl Cl95 4 0.4023 0.0050 0.1680 1.0
O O96 4 0.0262 0.0655 0.6605 1.0
]
|
[0.307,0.278,0.327,0.227,0.655,0.291,0.376,0.104,0.498,0.525,0.363,0.278,0.286,0.201,0.317,0.364,0.379,0.165,0.127,0.47,1.0,0.73,0.72,0.64,0.614,0.573,0.495,0.482,0.475,0.45,0.438,0.392,0.392,0.391,0.369,0.369,0.36,0.358,0.355,0.354]
|
COD
|
2203087
|
C37H34N2O5
|
data_[H136C148N8O20]
loop_
_atom_type_symbol
_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 [17.2090]
_cell_length_b [8.9038]
_cell_length_c [19.9334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C37N2O5]
_chemical_formula_sum '[H136 C148 N8 O20]'
_cell_volume [3015.9978]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0053 0.0372 0.2587 1.0
H H1 4 0.0270 0.1384 0.1491 1.0
H H2 4 0.0273 0.6580 0.5448 1.0
H H3 4 0.0351 0.0231 0.3723 1.0
H H4 4 0.0537 0.6684 0.9773 1.0
H H5 4 0.0538 0.5999 0.0495 1.0
H H6 4 0.0944 0.2087 0.5855 1.0
H H7 4 0.1002 0.6984 0.5987 1.0
H H8 4 0.1031 0.5616 0.4782 1.0
H H9 4 0.1167 0.7289 0.2262 1.0
H H10 4 0.1216 0.0108 0.0506 1.0
H H11 4 0.1301 0.6506 0.3384 1.0
H H12 4 0.1509 0.5173 0.0044 1.0
H H13 4 0.1783 0.6108 0.5283 1.0
H H14 4 0.1954 0.0603 0.6397 1.0
H H15 4 0.1977 0.5864 0.6969 1.0
H H16 4 0.2183 0.2190 0.9685 1.0
H H17 4 0.2195 0.7396 0.9201 1.0
H H18 4 0.2283 0.0628 0.7552 1.0
H H19 4 0.2588 0.0796 0.8582 1.0
H H20 4 0.2938 0.6196 0.9917 1.0
H H21 4 0.2983 0.1759 0.0757 1.0
H H22 4 0.3038 0.6696 0.0990 1.0
H H23 4 0.3045 0.0941 0.2274 1.0
H H24 4 0.3205 0.6953 0.2153 1.0
H H25 4 0.3486 0.5641 0.4185 1.0
H H26 4 0.3993 0.0588 0.1458 1.0
H H27 4 0.3998 0.1995 0.3029 1.0
H H28 4 0.4138 0.0840 0.5113 1.0
H H29 4 0.4445 0.5052 0.3255 1.0
H H30 4 0.4493 0.6805 0.4891 1.0
H H31 4 0.4742 0.1398 0.6194 1.0
H H32 4 0.4831 0.1975 0.9023 1.0
H H33 4 0.4898 0.1158 0.7363 1.0
C C34 4 0.0456 0.0972 0.2810 1.0
C C35 4 0.0632 0.0885 0.3488 1.0
C C36 4 0.0675 0.1988 0.1707 1.0
C C37 4 0.0816 0.6910 0.5503 1.0
C C38 4 0.0824 0.6658 0.0233 1.0
C C39 4 0.0861 0.1949 0.2416 1.0
C C40 4 0.1075 0.2107 0.6325 1.0
C C41 4 0.1243 0.1774 0.3855 1.0
C C42 4 0.1244 0.5797 0.5249 1.0
C C43 4 0.1472 0.2157 0.7750 1.0
C C44 4 0.1542 0.7273 0.7591 1.0
C C45 4 0.1621 0.7270 0.3264 1.0
C C46 4 0.1674 0.2236 0.8486 1.0
C C47 4 0.1677 0.1221 0.6652 1.0
C C48 4 0.1875 0.1237 0.7345 1.0
C C49 4 0.2024 0.6171 0.7420 1.0
C C50 4 0.2160 0.7077 0.8753 1.0
C C51 4 0.2302 0.1409 0.8832 1.0
C C52 4 0.2592 0.5489 0.7911 1.0
C C53 4 0.2666 0.5931 0.8596 1.0
C C54 4 0.3103 0.0639 0.2726 1.0
C C55 4 0.3133 0.0689 0.9897 1.0
C C56 4 0.3247 0.5193 0.9094 1.0
C C57 4 0.3287 0.1044 0.0580 1.0
C C58 4 0.3292 0.5504 0.9788 1.0
C C59 4 0.3412 0.6119 0.1264 1.0
C C60 4 0.3511 0.6266 0.1960 1.0
C C61 4 0.3587 0.5387 0.4643 1.0
C C62 4 0.3666 0.1286 0.3177 1.0
C C63 4 0.3760 0.0900 0.3882 1.0
C C64 4 0.3873 0.5104 0.0977 1.0
C C65 4 0.3892 0.0339 0.0999 1.0
C C66 4 0.4053 0.5417 0.2370 1.0
C C67 4 0.4189 0.6084 0.5066 1.0
C C68 4 0.4345 0.5725 0.5747 1.0
C C69 4 0.4427 0.0729 0.6388 1.0
C C70 4 0.4523 0.0587 0.7087 1.0
N N71 4 0.2510 0.1459 0.9498 1.0
N N72 4 0.3801 0.0118 0.5266 1.0
O O73 4 0.1407 0.1652 0.4508 1.0
O O74 4 0.1566 0.6015 0.0212 1.0
O O75 4 0.4104 0.5610 0.3057 1.0
O O76 4 0.4298 0.1559 0.4309 1.0
O O77 4 0.4940 0.6360 0.6182 1.0
]
|
[0.401,0.35,0.458,0.355,0.376,0.149,0.622,0.885,0.445,0.898,0.217,0.169,0.357,0.386,0.525,0.865,0.893,0.254,0.755,0.54,1.0,0.954,0.927,0.883,0.662,0.626,0.434,0.395,0.39,0.359,0.358,0.352,0.303,0.302,0.294,0.271,0.267,0.238,0.226,0.202]
|
COD
|
2233706
|
C24H31N3O4S
|
data_[H62C48S2N6O8]
loop_
_atom_type_symbol
_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 [8.7430]
_cell_length_b [9.5463]
_cell_length_c [14.1090]
_cell_angle_alpha [95.0000]
_cell_angle_beta [101.8900]
_cell_angle_gamma [96.2900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H31C24SN3O4]
_chemical_formula_sum '[H62 C48 S2 N6 O8]'
_cell_volume [1138.0698]
_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 0.0435 0.9437 0.5784 1.0
H H1 2 0.0541 0.0959 0.9391 1.0
H H2 2 0.0761 0.6733 0.1407 1.0
H H3 2 0.0922 0.2532 0.1628 1.0
H H4 2 0.0984 0.7729 0.4024 1.0
H H5 2 0.1114 0.0597 0.3885 1.0
H H6 2 0.1218 0.6975 0.6522 1.0
H H7 2 0.1451 0.3637 0.4080 1.0
H H8 2 0.1506 0.7655 0.9595 1.0
H H9 2 0.1630 0.4151 0.9747 1.0
H H10 2 0.1670 0.7583 0.8483 1.0
H H11 2 0.1692 0.2806 0.6590 1.0
H H12 2 0.1826 0.3802 0.8652 1.0
H H13 2 0.1968 0.9467 0.1627 1.0
H H14 2 0.2024 0.9114 0.2720 1.0
H H15 2 0.2123 0.0725 0.2482 1.0
H H16 2 0.3022 0.7104 0.9292 1.0
H H17 2 0.3105 0.4922 0.9399 1.0
H H18 2 0.3235 0.0868 0.0551 1.0
H H19 2 0.3328 0.6552 0.5175 1.0
H H20 2 0.3447 0.7163 0.2012 1.0
H H21 2 0.3593 0.6789 0.4109 1.0
H H22 2 0.3600 0.2986 0.2245 1.0
H H23 2 0.3607 0.2410 0.0225 1.0
H H24 2 0.3642 0.1870 0.4958 1.0
H H25 2 0.3678 0.5260 0.4484 1.0
H H26 2 0.3836 0.6384 0.7130 1.0
H H27 2 0.3960 0.1802 0.4087 1.0
H H28 2 0.4078 0.3535 0.7324 1.0
H H29 2 0.4496 0.0628 0.8407 1.0
H H30 2 0.4755 0.1241 0.0108 1.0
C C31 2 0.0114 0.0350 0.7946 1.0
C C32 2 0.0515 0.4578 0.1449 1.0
C C33 2 0.0521 0.6765 0.3903 1.0
C C34 2 0.0785 0.6003 0.6425 1.0
C C35 2 0.0799 0.4359 0.3938 1.0
C C36 2 0.0835 0.0034 0.7153 1.0
C C37 2 0.1045 0.0758 0.8868 1.0
C C38 2 0.1067 0.3550 0.6464 1.0
C C39 2 0.1328 0.5964 0.1575 1.0
C C40 2 0.1428 0.3481 0.1709 1.0
C C41 2 0.1655 0.9748 0.2237 1.0
C C42 2 0.1781 0.4973 0.6657 1.0
C C43 2 0.1884 0.7123 0.9083 1.0
C C44 2 0.1983 0.4547 0.9199 1.0
C C45 2 0.2495 0.0137 0.7352 1.0
C C46 2 0.2692 0.0888 0.9066 1.0
C C47 2 0.2934 0.6218 0.1938 1.0
C C48 2 0.3029 0.3751 0.2075 1.0
C C49 2 0.3155 0.6116 0.4501 1.0
C C50 2 0.3380 0.0561 0.8294 1.0
C C51 2 0.3451 0.5403 0.7073 1.0
C C52 2 0.3656 0.1396 0.0076 1.0
C C53 2 0.3837 0.5134 0.2203 1.0
C C54 2 0.4489 0.4509 0.7383 1.0
S S55 2 0.3596 0.9815 0.6444 1.0
N N56 2 0.0089 0.0284 0.3770 1.0
N N57 2 0.1077 0.5685 0.8902 1.0
N N58 2 0.1445 0.5734 0.4098 1.0
O O59 2 0.2516 0.9057 0.5589 1.0
O O60 2 0.3354 0.2148 0.4408 1.0
O O61 2 0.4275 0.1201 0.6281 1.0
O O62 2 0.4773 0.8954 0.6863 1.0
]
|
[0.312,0.24,0.299,0.332,0.607,0.467,0.288,0.267,0.593,0.249,0.45,0.589,0.443,0.168,0.649,0.394,0.246,0.222,0.226,0.45,1.0,0.954,0.768,0.447,0.361,0.331,0.323,0.284,0.261,0.26,0.258,0.248,0.248,0.244,0.24,0.221,0.205,0.202,0.201,0.197]
|
COD
|
2216513
|
C26H30B10P2
|
data_[B40P8H120C104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7830]
_cell_length_b [18.0690]
_cell_length_c [16.8558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5PH15C13]
_chemical_formula_sum '[B40 P8 H120 C104]'
_cell_volume [2803.3240]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1605 0.1321 0.9356 1.0
B B1 4 0.1664 0.1321 0.0418 1.0
B B2 4 0.2653 0.0653 0.0070 1.0
B B3 4 0.2780 0.2022 0.9241 1.0
B B4 4 0.2881 0.2030 0.0960 1.0
B B5 4 0.3348 0.1088 0.9349 1.0
B B6 4 0.3433 0.1092 0.1065 1.0
B B7 4 0.3556 0.2467 0.0234 1.0
B B8 4 0.4493 0.0957 0.0406 1.0
B B9 4 0.4614 0.1800 0.0950 1.0
P P10 4 0.0115 0.2282 0.4593 1.0
P P11 4 0.3776 0.7014 0.5270 1.0
H H12 4 0.0118 0.0683 0.1801 1.0
H H13 4 0.0125 0.7459 0.8834 1.0
H H14 4 0.0137 0.1768 0.7346 1.0
H H15 4 0.0610 0.1173 0.8836 1.0
H H16 4 0.0710 0.1172 0.0589 1.0
H H17 4 0.0825 0.0551 0.7402 1.0
H H18 4 0.0999 0.0705 0.5075 1.0
H H19 4 0.1219 0.0009 0.6261 1.0
H H20 4 0.1768 0.7016 0.1999 1.0
H H21 4 0.1822 0.6372 0.3190 1.0
H H22 4 0.1873 0.5612 0.7009 1.0
H H23 4 0.1937 0.6163 0.5793 1.0
H H24 4 0.2178 0.0630 0.2991 1.0
H H25 4 0.2241 0.1257 0.4189 1.0
H H26 4 0.2358 0.0063 0.0015 1.0
H H27 4 0.2567 0.2325 0.8645 1.0
H H28 4 0.2722 0.2339 0.1484 1.0
H H29 4 0.2970 0.5483 0.9392 1.0
H H30 4 0.3054 0.6740 0.9253 1.0
H H31 4 0.3516 0.0781 0.8826 1.0
H H32 4 0.3641 0.0786 0.1658 1.0
H H33 4 0.3771 0.0054 0.5704 1.0
H H34 4 0.3824 0.5703 0.8232 1.0
H H35 4 0.3843 0.1942 0.5284 1.0
H H36 4 0.4046 0.1899 0.7955 1.0
H H37 4 0.4128 0.1330 0.6754 1.0
H H38 4 0.4392 0.6955 0.3533 1.0
H H39 4 0.4588 0.5568 0.4429 1.0
H H40 4 0.4643 0.5683 0.1878 1.0
H H41 4 0.4743 0.6946 0.1748 1.0
C C42 4 0.0152 0.0942 0.2284 1.0
C C43 4 0.0164 0.1967 0.6183 1.0
C C44 4 0.0246 0.1713 0.3730 1.0
C C45 4 0.0312 0.1554 0.6888 1.0
C C46 4 0.0439 0.1665 0.5492 1.0
C C47 4 0.0716 0.0829 0.6920 1.0
C C48 4 0.0827 0.0924 0.5532 1.0
C C49 4 0.0962 0.0506 0.6242 1.0
C C50 4 0.0966 0.6737 0.1994 1.0
C C51 4 0.0998 0.6350 0.2709 1.0
C C52 4 0.1379 0.0908 0.2995 1.0
C C53 4 0.1417 0.1287 0.3710 1.0
C C54 4 0.1820 0.2137 0.9913 1.0
C C55 4 0.2695 0.5873 0.7013 1.0
C C56 4 0.2732 0.6203 0.6286 1.0
C C57 4 0.3331 0.5777 0.9870 1.0
C C58 4 0.3386 0.6531 0.9789 1.0
C C59 4 0.3804 0.5457 0.0648 1.0
C C60 4 0.3859 0.5925 0.7741 1.0
C C61 4 0.3922 0.6989 0.0484 1.0
C C62 4 0.3946 0.6595 0.6284 1.0
C C63 4 0.4324 0.5897 0.1344 1.0
C C64 4 0.4385 0.6655 0.1266 1.0
C C65 4 0.4467 0.1790 0.9902 1.0
C C66 4 0.4874 0.1639 0.7967 1.0
C C67 4 0.4924 0.1302 0.7249 1.0
]
|
[0.211,0.249,0.319,0.109,0.124,0.194,0.229,0.235,0.165,0.208,0.38,0.355,0.354,0.219,0.221,0.178,0.209,0.272,0.523,0.56,1.0,0.927,0.918,0.723,0.647,0.554,0.525,0.479,0.453,0.407,0.389,0.344,0.318,0.317,0.315,0.313,0.296,0.288,0.265,0.264]
|
COD
|
2228505
|
C33H31ClN8O17
|
data_[H124C132N32Cl4O68]
loop_
_atom_type_symbol
_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 [11.2444]
_cell_length_b [15.7720]
_cell_length_c [20.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H31C33N8ClO17]
_chemical_formula_sum '[H124 C132 N32 Cl4 O68]'
_cell_volume [3636.9395]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0034 0.4461 0.7755 1.0
H H1 2 0.0355 0.6922 0.5104 1.0
H H2 2 0.0393 0.9727 0.0129 1.0
H H3 2 0.0465 0.8238 0.0930 1.0
H H4 2 0.0471 0.3593 0.8105 1.0
H H5 2 0.0609 0.8790 0.9865 1.0
H H6 2 0.0633 0.1349 0.6125 1.0
H H7 2 0.0678 0.5491 0.5067 1.0
H H8 2 0.0736 0.9143 0.7267 1.0
H H9 2 0.0741 0.3730 0.9333 1.0
H H10 2 0.0779 0.7887 0.4342 1.0
H H11 2 0.0855 0.5127 0.1436 1.0
H H12 2 0.0941 0.1063 0.4416 1.0
H H13 2 0.1077 0.5577 0.4347 1.0
H H14 2 0.1091 0.6255 0.9332 1.0
H H15 2 0.1128 0.7142 0.3870 1.0
H H16 2 0.1260 0.2496 0.6768 1.0
H H17 2 0.1369 0.6548 0.0452 1.0
H H18 2 0.1405 0.6850 0.8121 1.0
H H19 2 0.1602 0.2246 0.2454 1.0
H H20 2 0.1754 0.2601 0.4847 1.0
H H21 2 0.1954 0.8154 0.2975 1.0
H H22 2 0.2169 0.0344 0.9904 1.0
H H23 2 0.2186 0.9518 0.0844 1.0
H H24 2 0.2244 0.1961 0.9873 1.0
H H25 2 0.2260 0.3788 0.6939 1.0
H H26 2 0.2321 0.0128 0.4018 1.0
H H27 2 0.2358 0.8039 0.0756 1.0
H H28 2 0.2361 0.5331 0.8870 1.0
H H29 2 0.2406 0.0593 0.6265 1.0
H H30 2 0.2407 0.6232 0.5499 1.0
H H31 2 0.2479 0.7602 0.5072 1.0
H H32 2 0.2567 0.9515 0.9534 1.0
H H33 2 0.2618 0.2328 0.7961 1.0
H H34 2 0.2668 0.8180 0.0022 1.0
H H35 2 0.2782 0.5414 0.5106 1.0
H H36 2 0.2787 0.3875 0.5029 1.0
H H37 2 0.2880 0.7781 0.4361 1.0
H H38 2 0.2930 0.6310 0.4207 1.0
H H39 2 0.2957 0.5916 0.1095 1.0
H H40 2 0.3063 0.4471 0.6075 1.0
H H41 2 0.3131 0.3283 0.0124 1.0
H H42 2 0.3314 0.3656 0.2495 1.0
H H43 2 0.3467 0.7854 0.2179 1.0
H H44 2 0.3517 0.3643 0.8215 1.0
H H45 2 0.3589 0.8861 0.6873 1.0
H H46 2 0.3825 0.9705 0.5861 1.0
H H47 2 0.3953 0.0317 0.0602 1.0
H H48 2 0.4074 0.8792 0.1163 1.0
H H49 2 0.4088 0.1957 0.5494 1.0
H H50 2 0.4170 0.4916 0.0645 1.0
H H51 2 0.4187 0.2228 0.6712 1.0
H H52 2 0.4225 0.6631 0.7828 1.0
H H53 2 0.4234 0.0930 0.3520 1.0
H H54 2 0.4251 0.4663 0.8927 1.0
H H55 2 0.4252 0.0349 0.9860 1.0
H H56 2 0.4451 0.8027 0.0718 1.0
H H57 2 0.4486 0.6894 0.5257 1.0
H H58 2 0.4647 0.5976 0.4947 1.0
H H59 2 0.4714 0.1436 0.7135 1.0
H H60 2 0.4731 0.8949 0.9895 1.0
H H61 2 0.4779 0.7531 0.4251 1.0
C C62 2 0.0124 0.8799 0.0802 1.0
C C63 2 0.0185 0.9014 0.1942 1.0
C C64 2 0.0673 0.8162 0.6633 1.0
C C65 2 0.0736 0.7259 0.6530 1.0
C C66 2 0.0744 0.9166 0.0250 1.0
C C67 2 0.0771 0.1571 0.5685 1.0
C C68 2 0.0821 0.8547 0.7231 1.0
C C69 2 0.0980 0.6804 0.7143 1.0
C C70 2 0.1097 0.5860 0.4776 1.0
C C71 2 0.1097 0.8054 0.7783 1.0
C C72 2 0.1155 0.7320 0.4332 1.0
C C73 2 0.1194 0.7181 0.7741 1.0
C C74 2 0.1319 0.8587 0.2225 1.0
C C75 2 0.1339 0.5537 0.2354 1.0
C C76 2 0.1340 0.5012 0.1831 1.0
C C77 2 0.1408 0.2422 0.5788 1.0
C C78 2 0.1524 0.0788 0.4710 1.0
C C79 2 0.1552 0.0933 0.5381 1.0
C C80 2 0.1565 0.2778 0.6413 1.0
C C81 2 0.1725 0.5990 0.9599 1.0
C C82 2 0.1863 0.2837 0.5273 1.0
C C83 2 0.1889 0.6167 0.0263 1.0
C C84 2 0.2039 0.5430 0.2979 1.0
C C85 2 0.2078 0.4298 0.1897 1.0
C C86 2 0.2168 0.3543 0.6516 1.0
C C87 2 0.2170 0.1799 0.2488 1.0
C C88 2 0.2270 0.1275 0.1965 1.0
C C89 2 0.2349 0.0241 0.4472 1.0
C C90 2 0.2383 0.5974 0.5060 1.0
C C91 2 0.2388 0.2028 0.8893 1.0
C C92 2 0.2402 0.0514 0.5808 1.0
C C93 2 0.2445 0.7381 0.4621 1.0
C C94 2 0.2473 0.5434 0.9326 1.0
C C95 2 0.2474 0.3596 0.5382 1.0
C C96 2 0.2515 0.2303 0.9539 1.0
C C97 2 0.2618 0.9805 0.9962 1.0
C C98 2 0.2637 0.3954 0.6003 1.0
C C99 2 0.2725 0.8436 0.0462 1.0
C C100 2 0.2738 0.2517 0.8400 1.0
C C101 2 0.2760 0.4672 0.2995 1.0
C C102 2 0.2797 0.4134 0.2466 1.0
C C103 2 0.2819 0.5781 0.0644 1.0
C C104 2 0.2898 0.1676 0.3065 1.0
C C105 2 0.3046 0.3084 0.9687 1.0
C C106 2 0.3088 0.0561 0.1977 1.0
C C107 2 0.3206 0.9866 0.4905 1.0
C C108 2 0.3239 0.9983 0.5571 1.0
C C109 2 0.3272 0.3296 0.8553 1.0
C C110 2 0.3390 0.5021 0.9706 1.0
C C111 2 0.3450 0.3572 0.9196 1.0
C C112 2 0.3556 0.5196 0.0375 1.0
C C113 2 0.3741 0.1021 0.3124 1.0
C C114 2 0.3793 0.8559 0.7268 1.0
C C115 2 0.3833 0.0517 0.2596 1.0
C C116 2 0.3874 0.7685 0.7266 1.0
C C117 2 0.3910 0.9992 0.0189 1.0
C C118 2 0.4010 0.8984 0.7846 1.0
C C119 2 0.4024 0.8577 0.0710 1.0
C C120 2 0.4063 0.7386 0.2924 1.0
C C121 2 0.4118 0.4397 0.9353 1.0
C C122 2 0.4156 0.7231 0.7837 1.0
C C123 2 0.4267 0.8579 0.8479 1.0
C C124 2 0.4334 0.7670 0.8420 1.0
C C125 2 0.4354 0.6559 0.4850 1.0
C C126 2 0.4897 0.1860 0.6806 1.0
C C127 2 0.4949 0.1943 0.5654 1.0
N N128 2 0.0402 0.8716 0.6069 1.0
N N129 2 0.0455 0.6702 0.4695 1.0
N N130 2 0.0618 0.6313 0.2279 1.0
N N131 2 0.1011 0.5878 0.7135 1.0
N N132 2 0.1314 0.8447 0.8416 1.0
N N133 2 0.1498 0.1470 0.1368 1.0
N N134 2 0.2068 0.9264 0.0436 1.0
N N135 2 0.2115 0.3737 0.1342 1.0
N N136 2 0.2808 0.2233 0.3613 1.0
N N137 2 0.3032 0.6530 0.4627 1.0
N N138 2 0.3511 0.4451 0.3585 1.0
N N139 2 0.3642 0.7233 0.6658 1.0
N N140 2 0.3989 0.9903 0.7810 1.0
N N141 2 0.4633 0.7163 0.9003 1.0
N N142 2 0.4642 0.9196 0.0296 1.0
N N143 2 0.4752 0.9856 0.2647 1.0
Cl Cl144 2 0.1810 0.1027 0.8697 1.0
Cl Cl145 2 0.4316 0.9249 0.4606 1.0
O O146 2 0.0061 0.4402 0.3830 1.0
O O147 2 0.0086 0.1450 0.7327 1.0
O O148 2 0.0253 0.5508 0.6758 1.0
O O149 2 0.0312 0.9379 0.1329 1.0
O O150 2 0.0607 0.6889 0.5994 1.0
O O151 2 0.0661 0.8486 0.5535 1.0
O O152 2 0.0705 0.1998 0.1390 1.0
O O153 2 0.0766 0.6773 0.1816 1.0
O O154 2 0.1176 0.9222 0.8454 1.0
O O155 2 0.1322 0.8414 0.2843 1.0
O O156 2 0.1391 0.3850 0.0861 1.0
O O157 2 0.1626 0.8003 0.8896 1.0
O O158 2 0.1681 0.1105 0.0863 1.0
O O159 2 0.1719 0.5519 0.7530 1.0
O O160 2 0.2019 0.2779 0.3569 1.0
O O161 2 0.2032 0.5971 0.3421 1.0
O O162 2 0.2130 0.8429 0.1900 1.0
O O163 2 0.2879 0.3169 0.1378 1.0
O O164 2 0.3167 0.0028 0.1547 1.0
O O165 2 0.3239 0.0236 0.7411 1.0
O O166 2 0.3278 0.7609 0.3250 1.0
O O167 2 0.3336 0.4787 0.4099 1.0
O O168 2 0.3422 0.7660 0.6158 1.0
O O169 2 0.3518 0.2134 0.4102 1.0
O O170 2 0.3649 0.6451 0.6658 1.0
O O171 2 0.4089 0.7584 0.2311 1.0
O O172 2 0.4306 0.3918 0.3547 1.0
O O173 2 0.4380 0.8989 0.9000 1.0
O O174 2 0.4445 0.7432 0.9534 1.0
O O175 2 0.4523 0.4860 0.7744 1.0
O O176 2 0.4729 0.9344 0.3079 1.0
O O177 2 0.4734 0.0306 0.8162 1.0
O O178 2 0.4864 0.6438 0.3771 1.0
O O179 2 0.4915 0.1466 0.1072 1.0
]
|
[0.269,0.359,0.307,0.264,0.287,0.318,0.318,0.359,0.359,0.266,0.485,0.485,0.249,0.249,0.385,0.385,0.255,0.255,0.412,0.412,1.0,0.693,0.616,0.611,0.547,0.523,0.518,0.496,0.49,0.489,0.473,0.461,0.45,0.445,0.399,0.399,0.398,0.398,0.38,0.376]
|
COD
|
2242262
|
C28H26CoN4O4S2
|
data_[Co2H52C56S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0367]
_cell_length_b [7.2497]
_cell_length_c [19.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH26C28S2(NO)4]
_chemical_formula_sum '[Co2 H52 C56 S4 N8 O8]'
_cell_volume [1404.2229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0041 0.0831 0.3327 1.0
H H2 4 0.0611 0.7158 0.6950 1.0
H H3 4 0.0798 0.2432 0.8916 1.0
H H4 4 0.1195 0.1046 0.0510 1.0
H H5 4 0.1574 0.1116 0.2582 1.0
H H6 4 0.1586 0.6720 0.1428 1.0
H H7 4 0.2183 0.1320 0.7141 1.0
H H8 4 0.2892 0.0198 0.3973 1.0
H H9 4 0.2997 0.5773 0.0768 1.0
H H10 4 0.3235 0.5514 0.6233 1.0
H H11 4 0.4485 0.5687 0.5523 1.0
H H12 4 0.4848 0.1804 0.4920 1.0
H H13 4 0.4907 0.5614 0.8435 1.0
C C14 4 0.0078 0.7012 0.1476 1.0
C C15 4 0.1194 0.7365 0.4243 1.0
C C16 4 0.1997 0.1724 0.0720 1.0
C C17 4 0.2364 0.1780 0.2966 1.0
C C18 4 0.2731 0.1709 0.7704 1.0
C C19 4 0.3050 0.0512 0.5880 1.0
C C20 4 0.3152 0.1230 0.3792 1.0
C C21 4 0.3211 0.0783 0.1157 1.0
C C22 4 0.3914 0.0746 0.8267 1.0
C C23 4 0.4239 0.5940 0.2989 1.0
C C24 4 0.4305 0.1334 0.6344 1.0
C C25 4 0.4317 0.2181 0.4355 1.0
C C26 4 0.4390 0.1783 0.1482 1.0
C C27 4 0.4708 0.1321 0.9094 1.0
S S28 4 0.1933 0.6328 0.3860 1.0
N N29 4 0.0675 0.6893 0.9520 1.0
N N30 4 0.1912 0.1453 0.5582 1.0
O O31 4 0.0758 0.6711 0.1068 1.0
O O32 4 0.3425 0.6746 0.2343 1.0
]
|
[0.229,0.442,0.612,0.425,0.57,0.612,0.293,0.72,0.313,0.775,0.245,0.506,0.574,0.291,0.229,0.383,0.427,0.369,0.5,0.558,1.0,0.697,0.635,0.619,0.601,0.585,0.552,0.526,0.52,0.488,0.487,0.485,0.481,0.471,0.47,0.449,0.408,0.408,0.374,0.357]
|
COD
|
2211399
|
C10H14N2O4S
|
data_[H56C40S4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5306]
_cell_length_b [8.8206]
_cell_length_c [15.5518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C10S(NO2)2]
_chemical_formula_sum '[H56 C40 S4 N8 O16]'
_cell_volume [1256.9587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0793 0.6938 0.9112 1.0
H H1 4 0.1000 0.1158 0.7625 1.0
H H2 4 0.1117 0.5360 0.1442 1.0
H H3 4 0.1630 0.0514 0.0151 1.0
H H4 4 0.1633 0.7307 0.0119 1.0
H H5 4 0.1745 0.6726 0.2096 1.0
H H6 4 0.1793 0.5105 0.3321 1.0
H H7 4 0.1930 0.0242 0.4829 1.0
H H8 4 0.2323 0.7227 0.4339 1.0
H H9 4 0.2712 0.5264 0.2100 1.0
H H10 4 0.2838 0.1433 0.9955 1.0
H H11 4 0.3465 0.5597 0.0044 1.0
H H12 4 0.3867 0.6268 0.6851 1.0
H H13 4 0.4506 0.6888 0.6138 1.0
C C14 4 0.0953 0.0312 0.1739 1.0
C C15 4 0.1130 0.0064 0.7724 1.0
C C16 4 0.1728 0.5632 0.2030 1.0
C C17 4 0.1747 0.7015 0.9540 1.0
C C18 4 0.2395 0.1002 0.1923 1.0
C C19 4 0.2495 0.5531 0.9618 1.0
C C20 4 0.2911 0.1425 0.1211 1.0
C C21 4 0.3262 0.1187 0.3673 1.0
C C22 4 0.3300 0.1586 0.2773 1.0
C C23 4 0.4425 0.2482 0.2668 1.0
S S24 4 0.4469 0.2433 0.6556 1.0
N N25 4 0.2399 0.1084 0.0335 1.0
N N26 4 0.4525 0.6807 0.6698 1.0
O O27 4 0.0265 0.0668 0.2356 1.0
O O28 4 0.0392 0.5434 0.6076 1.0
O O29 4 0.2622 0.5133 0.8732 1.0
O O30 4 0.3836 0.1960 0.4334 1.0
]
|
[0.243,0.531,0.287,0.248,0.274,0.179,0.26,0.419,0.304,0.331,0.65,0.563,0.131,0.592,0.608,0.265,0.363,0.155,0.242,0.542,1.0,0.724,0.514,0.455,0.446,0.437,0.406,0.393,0.386,0.368,0.359,0.342,0.333,0.323,0.281,0.261,0.254,0.252,0.245,0.243]
|
COD
|
2205170
|
C11H12Cl3NO4
|
data_[H96C88N8Cl24O32]
loop_
_atom_type_symbol
_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 [18.8380]
_cell_length_b [16.5570]
_cell_length_c [10.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C11NCl3O4]
_chemical_formula_sum '[H96 C88 N8 Cl24 O32]'
_cell_volume [2923.7647]
_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 0.0350 0.0619 0.4102 1.0
H H1 8 0.0909 0.0028 0.9516 1.0
H H2 8 0.0924 0.0561 0.3456 1.0
H H3 8 0.1167 0.4093 0.7237 1.0
H H4 8 0.1215 0.4743 0.1051 1.0
H H5 8 0.1327 0.1559 0.5045 1.0
H H6 8 0.1351 0.1420 0.8364 1.0
H H7 8 0.1943 0.3025 0.7201 1.0
H H8 8 0.1997 0.4645 0.9763 1.0
H H9 8 0.2166 0.0144 0.6181 1.0
H H10 8 0.2283 0.1887 0.4145 1.0
H H11 8 0.2456 0.1006 0.6755 1.0
C C12 8 0.0925 0.1553 0.0799 1.0
C C13 8 0.0930 0.2498 0.0735 1.0
C C14 8 0.1065 0.0992 0.6637 1.0
C C15 8 0.1348 0.1005 0.5399 1.0
C C16 8 0.1490 0.4131 0.6728 1.0
C C17 8 0.1515 0.4819 0.6013 1.0
C C18 8 0.1944 0.3493 0.6692 1.0
C C19 8 0.1981 0.4876 0.5232 1.0
C C20 8 0.2164 0.0706 0.5904 1.0
C C21 8 0.2411 0.3548 0.5884 1.0
C C22 8 0.2421 0.4237 0.5136 1.0
N N23 8 0.0831 0.0488 0.4254 1.0
Cl Cl24 8 0.0063 0.2791 0.9443 1.0
Cl Cl25 8 0.1010 0.2944 0.2381 1.0
Cl Cl26 8 0.1697 0.2862 0.0305 1.0
O O27 8 0.0559 0.0572 0.6662 1.0
O O28 8 0.0640 0.1266 0.1623 1.0
O O29 8 0.1169 0.1194 0.9973 1.0
O O30 8 0.1461 0.1493 0.7656 1.0
]
|
[0.242,0.232,0.401,0.615,0.457,0.298,0.426,0.507,0.163,0.524,0.572,0.445,0.486,0.295,0.473,0.84,0.504,0.163,0.372,0.725,1.0,0.938,0.919,0.812,0.432,0.427,0.426,0.375,0.365,0.318,0.282,0.276,0.267,0.259,0.253,0.244,0.226,0.216,0.213,0.198]
|
COD
|
2224968
|
C16H10CuF12N4O4Se2
|
data_[Cu2H20C32Se4N8O8F24]
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
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1910]
_cell_length_b [14.3900]
_cell_length_c [11.4290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C16Se2N4(OF3)4]
_chemical_formula_sum '[Cu2 H20 C32 Se4 N8 O8 F24]'
_cell_volume [1302.0651]
_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 0.0000 0.0000 0.5000 1.0
H H1 4 0.0143 0.5678 0.6521 1.0
H H2 4 0.0850 0.1860 0.7070 1.0
H H3 4 0.0881 0.6118 0.5511 1.0
H H4 4 0.1040 0.0861 0.9772 1.0
H H5 4 0.4750 0.6180 0.1530 1.0
C C6 4 0.0087 0.1089 0.9164 1.0
C C7 4 0.0470 0.2034 0.8777 1.0
C C8 4 0.0853 0.2268 0.7739 1.0
Se Se9 4 0.1152 0.1484 0.2669 1.0
C C10 4 0.2960 0.6034 0.9925 1.0
C C11 4 0.3071 0.5274 0.1852 1.0
C C12 4 0.3728 0.5879 0.1141 1.0
C C13 4 0.3885 0.6722 0.9250 1.0
C C14 4 0.4037 0.5109 0.3164 1.0
N N15 4 0.0391 0.2234 0.4541 1.0
N N16 4 0.0700 0.1433 0.4188 1.0
O O17 4 0.1614 0.5692 0.9298 1.0
O O18 4 0.1707 0.0178 0.6543 1.0
F F19 4 0.3180 0.7485 0.4190 0.66
F F20 4 0.3218 0.5490 0.3916 1.0
F F21 4 0.3490 0.6452 0.8043 0.66
F F22 4 0.4170 0.0780 0.8455 1.0
F F23 4 0.4448 0.0472 0.1545 1.0
F F24 4 0.4582 0.1700 0.5425 0.66
F F25 4 0.3000 0.7100 0.8370 0.34
F F26 4 0.4570 0.7452 0.0059 0.34
F F27 4 0.4800 0.1410 0.5910 0.34
]
|
[0.274,0.286,0.234,0.219,0.529,0.302,0.249,0.387,0.411,0.318,0.302,0.403,0.252,0.376,0.54,0.436,0.466,0.465,0.273,0.507,1.0,0.579,0.548,0.517,0.364,0.342,0.299,0.285,0.279,0.271,0.267,0.256,0.244,0.241,0.241,0.228,0.225,0.224,0.218,0.213]
|
COD
|
2105177
|
C14H30N4NiO13
|
data_[Ni4H120C56N16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.1535]
_cell_length_b [12.1624]
_cell_length_c [16.0614]
_cell_angle_alpha [90.0360]
_cell_angle_beta [105.4640]
_cell_angle_gamma [90.0260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH30C14N4O13]
_chemical_formula_sum '[Ni4 H120 C56 N16 O52]'
_cell_volume [2288.1789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2972 0.2245 0.6342 1.0
Ni Ni1 2 0.3025 0.2669 0.1356 1.0
H H2 2 0.0033 0.6654 0.4858 1.0
H H3 2 0.0083 0.1981 0.0097 1.0
H H4 2 0.0095 0.7935 0.5092 1.0
H H5 2 0.0161 0.6445 0.1944 1.0
H H6 2 0.0189 0.8606 0.6924 1.0
H H7 2 0.0244 0.6414 0.6786 1.0
H H8 2 0.0249 0.8637 0.1740 1.0
H H9 2 0.0519 0.1424 0.7587 1.0
H H10 2 0.0581 0.3530 0.2583 1.0
H H11 2 0.0612 0.1694 0.2458 1.0
H H12 2 0.0624 0.7013 0.0427 1.0
H H13 2 0.0698 0.3277 0.7478 1.0
H H14 2 0.0885 0.5138 0.3494 1.0
H H15 2 0.0916 0.9785 0.8475 1.0
H H16 2 0.1093 0.9929 0.3087 1.0
H H17 2 0.1111 0.7133 0.5568 1.0
H H18 2 0.1124 0.5028 0.8159 1.0
H H19 2 0.1176 0.8216 0.0514 1.0
H H20 2 0.1339 0.4338 0.4309 1.0
H H21 2 0.1366 0.0559 0.9308 1.0
H H22 2 0.1366 0.4440 0.9086 1.0
H H23 2 0.1369 0.0471 0.4033 1.0
H H24 2 0.2320 0.2140 0.4638 1.0
H H25 2 0.2380 0.2460 0.9660 1.0
H H26 2 0.2604 0.7646 0.7851 1.0
H H27 2 0.2670 0.3100 0.2870 1.0
H H28 2 0.2714 0.7076 0.2882 1.0
H H29 2 0.2770 0.2828 0.7810 1.0
H H30 2 0.2870 0.1750 0.7900 1.0
H H31 2 0.2874 0.6992 0.7063 1.0
H H32 2 0.2930 0.2052 0.2790 1.0
H H33 2 0.2960 0.7681 0.2065 1.0
H H34 2 0.2992 0.8303 0.7114 1.0
H H35 2 0.3094 0.9146 0.8926 1.0
H H36 2 0.3102 0.5787 0.3966 1.0
H H37 2 0.3156 0.6384 0.2187 1.0
H H38 2 0.3208 0.4852 0.4688 1.0
H H39 2 0.3226 0.0057 0.9671 1.0
H H40 2 0.3228 0.9401 0.3387 1.0
H H41 2 0.3235 0.9847 0.4329 1.0
H H42 2 0.3270 0.5543 0.8481 1.0
H H43 2 0.3295 0.5060 0.9415 1.0
H H44 2 0.3440 0.2050 0.4870 1.0
H H45 2 0.3496 0.2710 0.9930 1.0
H H46 2 0.3687 0.6607 0.0561 1.0
H H47 2 0.3720 0.8448 0.5562 1.0
H H48 2 0.3803 0.8522 0.0854 1.0
H H49 2 0.3813 0.6529 0.5799 1.0
H H50 2 0.3905 0.7271 0.9760 1.0
H H51 2 0.3966 0.7825 0.4752 1.0
H H52 2 0.4289 0.4557 0.3336 1.0
H H53 2 0.4294 0.0377 0.8305 1.0
H H54 2 0.4523 0.0888 0.3310 1.0
H H55 2 0.4554 0.4035 0.8355 1.0
H H56 2 0.4813 0.7887 0.1534 1.0
H H57 2 0.4816 0.7134 0.6508 1.0
H H58 2 0.4880 0.5030 0.0956 1.0
H H59 2 0.4933 0.5218 0.4194 1.0
H H60 2 0.4935 0.0048 0.5999 1.0
H H61 2 0.4947 0.9718 0.9161 1.0
C C62 2 0.0541 0.1436 0.8208 1.0
C C63 2 0.0542 0.7288 0.5022 1.0
C C64 2 0.0560 0.3511 0.3195 1.0
C C65 2 0.0605 0.1556 0.3064 1.0
C C66 2 0.0645 0.3399 0.8075 1.0
C C67 2 0.0679 0.7698 0.0119 1.0
C C68 2 0.1117 0.7500 0.4351 1.0
C C69 2 0.1145 0.7471 0.9409 1.0
C C70 2 0.1257 0.4423 0.3682 1.0
C C71 2 0.1275 0.0502 0.8678 1.0
C C72 2 0.1368 0.0603 0.3424 1.0
C C73 2 0.1389 0.4340 0.8479 1.0
C C74 2 0.3090 0.7623 0.7453 1.0
C C75 2 0.3207 0.7090 0.2489 1.0
C C76 2 0.3223 0.4991 0.4083 1.0
C C77 2 0.3230 0.9937 0.9062 1.0
C C78 2 0.3326 0.0064 0.3757 1.0
C C79 2 0.3371 0.4866 0.8834 1.0
C C80 2 0.4251 0.7059 0.0369 1.0
C C81 2 0.4292 0.7515 0.7950 1.0
C C82 2 0.4292 0.8008 0.5369 1.0
C C83 2 0.4348 0.4651 0.3958 1.0
C C84 2 0.4360 0.0283 0.8929 1.0
C C85 2 0.4367 0.7282 0.2975 1.0
C C86 2 0.4482 0.0540 0.3858 1.0
C C87 2 0.4507 0.8084 0.0917 1.0
C C88 2 0.4524 0.6963 0.5886 1.0
C C89 2 0.4533 0.4384 0.8908 1.0
N N90 2 0.1530 0.7305 0.8841 1.0
N N91 2 0.1578 0.7649 0.3839 1.0
N N92 2 0.1905 0.4392 0.1184 1.0
N N93 2 0.1970 0.0395 0.6213 1.0
N N94 2 0.2214 0.0426 0.1375 1.0
N N95 2 0.2438 0.4601 0.6431 1.0
N N96 2 0.4695 0.2557 0.6659 1.0
N N97 2 0.4779 0.2552 0.1688 1.0
O O98 2 0.1023 0.2496 0.3584 1.0
O O99 2 0.1037 0.2441 0.8596 1.0
O O100 2 0.1261 0.0889 0.1139 1.0
O O101 2 0.1355 0.5274 0.1124 1.0
O O102 2 0.1411 0.3462 0.1074 1.0
O O103 2 0.1431 0.1303 0.6101 1.0
O O104 2 0.1505 0.9528 0.6136 1.0
O O105 2 0.1820 0.5373 0.6311 1.0
O O106 2 0.2094 0.3649 0.6118 1.0
O O107 2 0.2218 0.9441 0.1543 1.0
O O108 2 0.2350 0.4381 0.3511 1.0
O O109 2 0.2354 0.0588 0.8497 1.0
O O110 2 0.2484 0.0867 0.3373 1.0
O O111 2 0.2529 0.4083 0.8443 1.0
O O112 2 0.2875 0.2164 0.5073 1.0
O O113 2 0.2910 0.2650 0.0082 1.0
O O114 2 0.2970 0.4397 0.1385 1.0
O O115 2 0.3031 0.2282 0.7612 1.0
O O116 2 0.3038 0.2684 0.2622 1.0
O O117 2 0.3068 0.0508 0.6425 1.0
O O118 2 0.3106 0.0978 0.1470 1.0
O O119 2 0.3471 0.4704 0.6826 1.0
O O120 2 0.4656 0.3638 0.4403 1.0
O O121 2 0.4671 0.1302 0.9375 1.0
O O122 2 0.4699 0.1349 0.4540 1.0
O O123 2 0.4755 0.3583 0.9584 1.0
]
|
[0.259,0.503,0.266,0.251,0.427,0.326,0.251,0.25,0.413,0.413,0.275,0.275,0.288,0.521,0.244,0.288,0.244,0.7,0.511,0.418,1.0,0.962,0.74,0.636,0.564,0.513,0.391,0.387,0.323,0.321,0.306,0.306,0.305,0.301,0.3,0.297,0.297,0.279,0.279,0.278]
|
COD
|
1543539
|
C23H21ClN2O
|
data_[H84C92N8Cl4O4]
loop_
_atom_type_symbol
_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 [19.5640]
_cell_length_b [9.1270]
_cell_length_c [11.0010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C23N2ClO]
_chemical_formula_sum '[H84 C92 N8 Cl4 O4]'
_cell_volume [1957.2248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0064 0.5237 0.6676 1.0
H H1 4 0.0594 0.0769 0.4310 1.0
H H2 4 0.0806 0.0030 0.7057 1.0
H H3 4 0.1463 0.0973 0.3036 1.0
H H4 4 0.1622 0.0292 0.0950 1.0
H H5 4 0.1794 0.1190 0.9800 1.0
H H6 4 0.1835 0.6542 0.9741 1.0
H H7 4 0.2041 0.6929 0.3150 1.0
H H8 4 0.2324 0.0053 0.0390 1.0
H H9 4 0.2502 0.1530 0.2150 1.0
H H10 4 0.2967 0.7299 0.2039 1.0
H H11 4 0.2971 0.2364 0.0030 1.0
H H12 4 0.3181 0.0253 0.7584 1.0
H H13 4 0.3523 0.0731 0.4153 1.0
H H14 4 0.3722 0.5832 0.7575 1.0
H H15 4 0.4035 0.1421 0.0937 1.0
H H16 4 0.4037 0.7472 0.9982 1.0
H H17 4 0.4138 0.0066 0.8927 1.0
H H18 4 0.4176 0.6915 0.1328 1.0
H H19 4 0.4657 0.6422 0.0334 1.0
H H20 4 0.4974 0.1542 0.2327 1.0
C C21 4 0.0181 0.2262 0.8930 1.0
C C22 4 0.0244 0.1003 0.8264 1.0
C C23 4 0.0635 0.1616 0.3852 1.0
C C24 4 0.0767 0.0883 0.7509 1.0
C C25 4 0.1157 0.1745 0.3091 1.0
C C26 4 0.1236 0.1999 0.7407 1.0
C C27 4 0.1807 0.1846 0.6641 1.0
C C28 4 0.1981 0.0763 0.0553 1.0
C C29 4 0.2213 0.6379 0.9300 1.0
C C30 4 0.2306 0.1962 0.1382 1.0
C C31 4 0.2339 0.7297 0.8348 1.0
C C32 4 0.2649 0.5215 0.9601 1.0
C C33 4 0.2862 0.2157 0.5788 1.0
C C34 4 0.2893 0.7088 0.7690 1.0
C C35 4 0.3218 0.5030 0.8951 1.0
C C36 4 0.3337 0.5966 0.8003 1.0
C C37 4 0.3503 0.1946 0.6608 1.0
C C38 4 0.3545 0.0896 0.7521 1.0
C C39 4 0.4049 0.2124 0.1551 1.0
C C40 4 0.4113 0.0790 0.8330 1.0
C C41 4 0.4386 0.7214 0.0611 1.0
C C42 4 0.4614 0.2201 0.2374 1.0
C C43 4 0.4647 0.1752 0.8262 1.0
N N44 4 0.1918 0.0631 0.6097 1.0
N N45 4 0.2502 0.0769 0.5506 1.0
Cl Cl46 4 0.0475 0.7418 0.5111 1.0
O O47 4 0.4810 0.6571 0.5888 1.0
]
|
[0.258,0.451,0.305,0.18,0.356,0.356,0.258,0.191,0.241,0.438,0.392,0.575,0.595,0.282,0.14,0.148,0.24,0.241,0.512,0.353,1.0,0.839,0.662,0.573,0.502,0.433,0.419,0.311,0.23,0.226,0.21,0.207,0.203,0.198,0.176,0.171,0.152,0.143,0.139,0.128]
|
COD
|
2014219
|
C17H20N2O3
|
data_[H80C68N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8356]
_cell_length_b [5.7520]
_cell_length_c [30.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C17N2O3]
_chemical_formula_sum '[H80 C68 N8 O12]'
_cell_volume [1557.4093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0107 0.2498 0.9778 1.0
H H1 4 0.0534 0.5687 0.9359 1.0
H H2 4 0.0960 0.1339 0.3308 1.0
H H3 4 0.1241 0.0618 0.8743 1.0
H H4 4 0.1675 0.2210 0.7945 1.0
H H5 4 0.1817 0.5896 0.3366 1.0
H H6 4 0.1978 0.5276 0.4911 1.0
H H7 4 0.2699 0.0136 0.5727 1.0
H H8 4 0.2701 0.7055 0.1487 1.0
H H9 4 0.2825 0.6101 0.9065 1.0
H H10 4 0.2979 0.5849 0.5859 1.0
H H11 4 0.3069 0.2165 0.2051 1.0
H H12 4 0.3137 0.0219 0.2408 1.0
H H13 4 0.3333 0.6301 0.2598 1.0
H H14 4 0.3431 0.5790 0.0318 1.0
H H15 4 0.4089 0.1439 0.5562 1.0
H H16 4 0.4121 0.0992 0.3474 1.0
H H17 4 0.4255 0.0085 0.9611 1.0
H H18 4 0.4502 0.0785 0.6419 1.0
H H19 4 0.4592 0.0167 0.1052 1.0
C C20 4 0.0503 0.1044 0.1626 1.0
C C21 4 0.0656 0.7012 0.7108 1.0
C C22 4 0.0883 0.2229 0.8142 1.0
C C23 4 0.1017 0.0137 0.8441 1.0
C C24 4 0.1030 0.2336 0.4661 1.0
C C25 4 0.1284 0.0443 0.4411 1.0
C C26 4 0.2144 0.1005 0.9737 1.0
C C27 4 0.2661 0.0200 0.4233 1.0
C C28 4 0.2953 0.0509 0.2097 1.0
C C29 4 0.3514 0.1228 0.9559 1.0
C C30 4 0.3634 0.5056 0.0598 1.0
C C31 4 0.3728 0.7307 0.6483 1.0
C C32 4 0.3794 0.1868 0.4304 1.0
C C33 4 0.3932 0.6185 0.6033 1.0
C C34 4 0.4136 0.5771 0.6868 1.0
C C35 4 0.4720 0.6567 0.0893 1.0
C C36 4 0.4867 0.5782 0.1377 1.0
N N37 4 0.1398 0.5157 0.6949 1.0
N N38 4 0.4453 0.0468 0.8015 1.0
O O39 4 0.0936 0.2251 0.6445 1.0
O O40 4 0.1196 0.6729 0.2400 1.0
O O41 4 0.4245 0.6129 0.2670 1.0
]
|
[0.214,0.259,0.218,0.72,0.155,0.134,0.369,0.806,0.34,0.345,0.214,0.233,0.565,0.391,0.531,0.42,0.438,0.444,0.314,0.451,1.0,0.04,0.036,0.026,0.025,0.022,0.022,0.019,0.014,0.013,0.013,0.012,0.012,0.011,0.011,0.011,0.009,0.009,0.009,0.009]
|
COD
|
2022122
|
C12H10I2SeTe2
|
data_[Te8H40C48Se4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9800]
_cell_length_b [16.0370]
_cell_length_c [7.8571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2H10C12SeI2]
_chemical_formula_sum '[Te8 H40 C48 Se4 I8]'
_cell_volume [1634.0942]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.2924 0.6695 0.1632 1.0
Te Te1 4 0.3319 0.5144 0.5821 1.0
H H2 4 0.0190 0.5225 0.7972 1.0
H H3 4 0.0497 0.1623 0.7911 1.0
H H4 4 0.0941 0.6304 0.9489 1.0
H H5 4 0.0946 0.1065 0.2909 1.0
H H6 4 0.1206 0.0520 0.9517 1.0
H H7 4 0.1582 0.2369 0.1833 1.0
H H8 4 0.2567 0.1252 0.4236 1.0
H H9 4 0.3334 0.2466 0.2340 1.0
H H10 4 0.3363 0.0156 0.5731 1.0
H H11 4 0.4010 0.1480 0.9101 1.0
C C12 4 0.0822 0.5141 0.8546 1.0
C C13 4 0.1206 0.1589 0.8122 1.0
C C14 4 0.1275 0.5792 0.9436 1.0
C C15 4 0.1276 0.0626 0.3482 1.0
C C16 4 0.1633 0.0930 0.9092 1.0
C C17 4 0.1857 0.2193 0.7480 1.0
C C18 4 0.2239 0.0737 0.4290 1.0
C C19 4 0.2239 0.5681 0.0257 1.0
C C20 4 0.2683 0.0889 0.9413 1.0
C C21 4 0.2720 0.0078 0.5186 1.0
C C22 4 0.2898 0.2142 0.7800 1.0
C C23 4 0.3307 0.1495 0.8824 1.0
Se Se24 4 0.4256 0.5789 0.3437 1.0
I I25 4 0.1242 0.6682 0.3968 1.0
I I26 4 0.4611 0.6667 0.9318 1.0
]
|
[0.273,0.412,0.401,0.464,0.562,0.559,0.412,0.53,0.849,0.741,0.724,0.709,0.53,0.81,0.401,0.376,0.288,0.579,0.61,0.739,1.0,0.568,0.499,0.44,0.393,0.344,0.327,0.326,0.315,0.291,0.281,0.281,0.273,0.259,0.244,0.24,0.237,0.227,0.224,0.222]
|
COD
|
2213188
|
C15H13NO3
|
data_[H52C60N4O12]
loop_
_atom_type_symbol
_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 [12.5862]
_cell_length_b [6.7950]
_cell_length_c [16.8409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15NO3]
_chemical_formula_sum '[H52 C60 N4 O12]'
_cell_volume [1285.7545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0510 0.6652 0.5762 1.0
H H1 4 0.1020 0.1519 0.6794 1.0
H H2 4 0.1511 0.1597 0.9680 1.0
H H3 4 0.1600 0.6455 0.8003 1.0
H H4 4 0.2343 0.0747 0.6063 1.0
H H5 4 0.2674 0.7453 0.5623 1.0
H H6 4 0.2884 0.1526 0.7974 1.0
H H7 4 0.3090 0.1343 0.1723 1.0
H H8 4 0.3153 0.1595 0.9419 1.0
H H9 4 0.3872 0.7027 0.5578 1.0
H H10 4 0.3896 0.7378 0.3398 1.0
H H11 4 0.4670 0.0357 0.4123 1.0
H H12 4 0.4954 0.0403 0.2000 1.0
C C13 4 0.0110 0.1555 0.7515 1.0
C C14 4 0.0264 0.1576 0.8397 1.0
C C15 4 0.0716 0.6602 0.6366 1.0
C C16 4 0.1104 0.1536 0.7372 1.0
C C17 4 0.1411 0.1585 0.9099 1.0
C C18 4 0.1435 0.6686 0.9064 1.0
C C19 4 0.2223 0.1544 0.8083 1.0
C C20 4 0.2391 0.1578 0.8948 1.0
C C21 4 0.3103 0.1112 0.6158 1.0
C C22 4 0.3233 0.7026 0.0426 1.0
C C23 4 0.3548 0.2160 0.1557 1.0
C C24 4 0.3729 0.5120 0.0888 1.0
C C25 4 0.4655 0.1600 0.1720 1.0
C C26 4 0.4663 0.7236 0.8518 1.0
C C27 4 0.4876 0.0447 0.6052 1.0
N N28 4 0.1048 0.6554 0.8169 1.0
O O29 4 0.0813 0.6766 0.9431 1.0
O O30 4 0.1770 0.6566 0.6872 1.0
O O31 4 0.2633 0.6741 0.9466 1.0
]
|
[0.22,0.291,0.196,0.165,0.278,0.263,0.278,0.362,0.32,0.364,0.958,0.342,0.799,0.524,0.159,0.159,0.96,0.365,0.422,0.316,1.0,0.94,0.824,0.528,0.398,0.372,0.273,0.246,0.228,0.208,0.19,0.184,0.175,0.166,0.149,0.138,0.127,0.123,0.121,0.111]
|
COD
|
2230393
|
C27H26N6O7
|
data_[H52C54N12O14]
loop_
_atom_type_symbol
_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 [8.9200]
_cell_length_b [10.8110]
_cell_length_c [14.9150]
_cell_angle_alpha [91.3350]
_cell_angle_beta [101.0130]
_cell_angle_gamma [112.7840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C27N6O7]
_chemical_formula_sum '[H52 C54 N12 O14]'
_cell_volume [1294.1223]
_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 0.3012 0.1215 1.0
H H1 2 0.0226 0.0060 0.9092 1.0
H H2 2 0.0473 0.1539 0.9386 1.0
H H3 2 0.0526 0.9092 0.5404 1.0
H H4 2 0.0737 0.7270 0.7139 1.0
H H5 2 0.0990 0.6601 0.5709 1.0
H H6 2 0.1135 0.7188 0.9727 1.0
H H7 2 0.1302 0.9634 0.0774 1.0
H H8 2 0.1710 0.8094 0.8950 1.0
H H9 2 0.1852 0.7432 0.1200 1.0
H H10 2 0.1983 0.4990 0.5523 1.0
H H11 2 0.2032 0.7306 0.4341 1.0
H H12 2 0.2712 0.3696 0.4399 1.0
H H13 2 0.2765 0.3796 0.2856 1.0
H H14 2 0.2797 0.3965 0.6765 1.0
H H15 2 0.2959 0.6081 0.2030 1.0
H H16 2 0.3017 0.4030 0.0716 1.0
H H17 2 0.3074 0.6033 0.3576 1.0
H H18 2 0.3178 0.9460 0.6472 1.0
H H19 2 0.3703 0.2436 0.8552 1.0
H H20 2 0.3765 0.2360 0.5245 1.0
H H21 2 0.3915 0.0336 0.7428 1.0
H H22 2 0.4387 0.0659 0.9023 1.0
H H23 2 0.4480 0.1317 0.9981 1.0
H H24 2 0.4850 0.1037 0.4570 1.0
H H25 2 0.4915 0.0682 0.6645 1.0
C C26 2 0.0105 0.9616 0.2599 1.0
C C27 2 0.0271 0.9294 0.0977 1.0
C C28 2 0.0575 0.9036 0.3460 1.0
C C29 2 0.1032 0.7208 0.9075 1.0
C C30 2 0.1143 0.6610 0.7066 1.0
C C31 2 0.1296 0.8175 0.2285 1.0
C C32 2 0.1300 0.6204 0.6219 1.0
C C33 2 0.1338 0.8142 0.3227 1.0
C C34 2 0.1614 0.5994 0.7798 1.0
C C35 2 0.1891 0.7411 0.1826 1.0
C C36 2 0.1898 0.5238 0.6106 1.0
C C37 2 0.1999 0.7337 0.3715 1.0
C C38 2 0.2120 0.5417 0.9246 1.0
C C39 2 0.2225 0.5000 0.7706 1.0
C C40 2 0.2381 0.4618 0.6844 1.0
C C41 2 0.2550 0.6609 0.2326 1.0
C C42 2 0.2559 0.4591 0.8615 1.0
C C43 2 0.2614 0.6574 0.3254 1.0
C C44 2 0.3155 0.3182 0.4117 1.0
C C45 2 0.3178 0.3241 0.3195 1.0
C C46 2 0.3780 0.2375 0.4624 1.0
C C47 2 0.3819 0.2464 0.2789 1.0
C C48 2 0.4038 0.2266 0.1866 1.0
C C49 2 0.4182 0.9964 0.6920 1.0
C C50 2 0.4430 0.1584 0.4227 1.0
C C51 2 0.4435 0.1635 0.3310 1.0
C C52 2 0.4784 0.1244 0.1882 1.0
N N53 2 0.0252 0.9407 0.4196 1.0
N N54 2 0.0588 0.9064 0.1932 1.0
N N55 2 0.1576 0.6233 0.8720 1.0
N N56 2 0.3076 0.3721 0.8961 1.0
N N57 2 0.3804 0.2772 0.1112 1.0
N N58 2 0.4997 0.9077 0.7245 1.0
O O59 2 0.0559 0.9592 0.7498 1.0
O O60 2 0.0755 0.8827 0.4950 1.0
O O61 2 0.2205 0.5381 0.0074 1.0
O O62 2 0.3164 0.3725 0.1208 1.0
O O63 2 0.3421 0.3010 0.8313 1.0
O O64 2 0.4223 0.1371 0.9332 1.0
O O65 2 0.4857 0.9217 0.8763 1.0
]
|
[0.301,0.269,0.293,0.294,0.148,0.132,0.62,0.565,0.135,0.403,0.576,0.394,0.595,0.274,0.301,0.608,0.413,0.483,0.461,0.323,1.0,0.324,0.206,0.123,0.111,0.097,0.086,0.082,0.073,0.055,0.053,0.052,0.05,0.044,0.041,0.04,0.039,0.037,0.037,0.036]
|
COD
|
2213106
|
C14H11N3O3
|
data_[H44C56N12O12]
loop_
_atom_type_symbol
_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 [6.9121]
_cell_length_b [25.8540]
_cell_length_c [8.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14(NO)3]
_chemical_formula_sum '[H44 C56 N12 O12]'
_cell_volume [1274.8873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.5566 0.2158 1.0
H H1 4 0.0518 0.2366 0.3383 1.0
H H2 4 0.0739 0.1236 0.7957 1.0
H H3 4 0.1224 0.0343 0.8410 1.0
H H4 4 0.2129 0.0942 0.5729 1.0
H H5 4 0.2312 0.6086 0.4802 1.0
H H6 4 0.2563 0.1839 0.6017 1.0
H H7 4 0.2778 0.1802 0.0411 1.0
H H8 4 0.2950 0.7336 0.8850 1.0
H H9 4 0.3726 0.6541 0.9760 1.0
H H10 4 0.3776 0.0019 0.1371 1.0
C C11 4 0.0142 0.5931 0.2055 1.0
C C12 4 0.0349 0.2001 0.3272 1.0
C C13 4 0.1118 0.6778 0.3462 1.0
C C14 4 0.1305 0.1155 0.4661 1.0
C C15 4 0.1339 0.6240 0.3620 1.0
C C16 4 0.1564 0.1689 0.4837 1.0
C C17 4 0.1768 0.1103 0.9161 1.0
C C18 4 0.2052 0.0573 0.9427 1.0
C C19 4 0.2376 0.7095 0.5203 1.0
C C20 4 0.2969 0.1439 0.0632 1.0
C C21 4 0.3547 0.0381 0.1181 1.0
C C22 4 0.4328 0.6639 0.1035 1.0
C C23 4 0.4467 0.1260 0.2446 1.0
C C24 4 0.4713 0.0721 0.2665 1.0
N N25 4 0.3040 0.7433 0.9954 1.0
N N26 4 0.3742 0.5484 0.0520 1.0
N N27 4 0.4111 0.7103 0.1474 1.0
O O28 4 0.2730 0.6935 0.6748 1.0
O O29 4 0.2776 0.5083 0.0525 1.0
O O30 4 0.3465 0.5688 0.9061 1.0
]
|
[0.65,0.28,0.392,0.597,0.383,0.691,0.076,0.29,0.423,0.636,0.543,0.708,0.506,0.826,0.504,0.62,0.535,0.317,0.989,0.298,1.0,0.694,0.485,0.458,0.442,0.438,0.402,0.397,0.364,0.338,0.331,0.33,0.326,0.302,0.301,0.288,0.287,0.265,0.263,0.249]
|
COD
|
2210046
|
C26H31NO3
|
data_[H124C104N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.1004]
_cell_length_b [14.8636]
_cell_length_c [15.5876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H31C26NO3]
_chemical_formula_sum '[H124 C104 N4 O12]'
_cell_volume [2340.1400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0137 0.1084 0.6377 1.0
H H1 4 0.0148 0.4065 0.5915 1.0
H H2 4 0.0293 0.1085 0.4905 1.0
H H3 4 0.0376 0.7477 0.9563 1.0
H H4 4 0.0395 0.8601 0.6322 1.0
H H5 4 0.0491 0.2630 0.4615 1.0
H H6 4 0.0657 0.2737 0.6912 1.0
H H7 4 0.0661 0.7146 0.5612 1.0
H H8 4 0.0698 0.7450 0.4105 1.0
H H9 4 0.0728 0.5063 0.2465 1.0
H H10 4 0.0800 0.9500 0.7499 1.0
H H11 4 0.0973 0.9680 0.0245 1.0
H H12 4 0.1103 0.0154 0.1659 1.0
H H13 4 0.1125 0.2036 0.3131 1.0
H H14 4 0.1351 0.0484 0.6119 1.0
H H15 4 0.1517 0.6554 0.4081 1.0
H H16 4 0.1529 0.2957 0.1958 1.0
H H17 4 0.1697 0.1394 0.0312 1.0
H H18 4 0.1784 0.1379 0.4947 1.0
H H19 4 0.1869 0.1461 0.7262 1.0
H H20 4 0.1876 0.1399 0.9313 1.0
H H21 4 0.1923 0.8838 0.4908 1.0
H H22 4 0.2015 0.4408 0.6777 1.0
H H23 4 0.2030 0.7407 0.3590 1.0
H H24 4 0.2140 0.5871 0.9426 1.0
H H25 4 0.2154 0.3013 0.6965 1.0
H H26 4 0.2158 0.5386 0.0947 1.0
H H27 4 0.2187 0.8394 0.1475 1.0
H H28 4 0.2295 0.5427 0.8017 1.0
H H29 4 0.2336 0.2963 0.5470 1.0
H H30 4 0.2469 0.0817 0.3399 1.0
C C31 4 0.0225 0.9655 0.0592 1.0
C C32 4 0.0306 0.9936 0.1443 1.0
C C33 4 0.0512 0.2423 0.5205 1.0
C C34 4 0.0786 0.4892 0.3038 1.0
C C35 4 0.0929 0.1442 0.5224 1.0
C C36 4 0.0954 0.4340 0.4744 1.0
C C37 4 0.1016 0.1096 0.6127 1.0
C C38 4 0.1036 0.4015 0.5667 1.0
C C39 4 0.1099 0.8466 0.6684 1.0
C C40 4 0.1342 0.9007 0.7390 1.0
C C41 4 0.1451 0.3018 0.5721 1.0
C C42 4 0.1455 0.5580 0.6196 1.0
C C43 4 0.1515 0.2662 0.6642 1.0
C C44 4 0.1574 0.7199 0.4093 1.0
C C45 4 0.1612 0.3793 0.0377 1.0
C C46 4 0.1618 0.7174 0.5712 1.0
C C47 4 0.1830 0.1910 0.2766 1.0
C C48 4 0.1891 0.7727 0.6511 1.0
C C49 4 0.1908 0.1670 0.6673 1.0
C C50 4 0.1960 0.4594 0.3366 1.0
C C51 4 0.1960 0.4629 0.6193 1.0
C C52 4 0.2050 0.4324 0.4211 1.0
C C53 4 0.2069 0.2462 0.2060 1.0
C C54 4 0.2297 0.1527 0.9851 1.0
C C55 4 0.2322 0.7492 0.4884 1.0
C C56 4 0.2370 0.8819 0.7925 1.0
N N57 4 0.2155 0.6255 0.5775 1.0
O O58 4 0.0414 0.5780 0.6535 1.0
O O59 4 0.0785 0.4367 0.0419 1.0
O O60 4 0.1435 0.3031 0.9919 1.0
]
|
[0.205,0.159,0.126,0.232,0.273,0.195,0.236,0.206,0.281,0.216,0.118,0.484,0.308,0.273,0.231,0.291,0.256,0.222,0.223,0.173,1.0,0.812,0.75,0.675,0.652,0.58,0.557,0.384,0.345,0.336,0.326,0.321,0.312,0.308,0.299,0.278,0.274,0.273,0.272,0.26]
|
COD
|
2236009
|
C22H28Br2HgN2O6
|
data_[Hg2H56C44Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7847]
_cell_length_b [7.7944]
_cell_length_c [21.1957]
_cell_angle_alpha [93.4870]
_cell_angle_beta [93.1630]
_cell_angle_gamma [96.9120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH28C22Br2(NO3)2]
_chemical_formula_sum '[Hg2 H56 C44 Br4 N4 O12]'
_cell_volume [1271.8448]
_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
[
Hg Hg0 2 0.3707 0.6387 0.2509 1.0
H H1 2 0.0200 0.6836 0.0788 1.0
H H2 2 0.0227 0.3539 0.4885 1.0
H H3 2 0.0244 0.9149 0.6763 1.0
H H4 2 0.0480 0.8343 0.4954 1.0
H H5 2 0.0645 0.1044 0.7072 1.0
H H6 2 0.0761 0.0090 0.8239 1.0
H H7 2 0.0905 0.8985 0.1858 1.0
H H8 2 0.0937 0.0935 0.2093 1.0
H H9 2 0.1202 0.9614 0.3246 1.0
H H10 2 0.1546 0.9544 0.0040 1.0
H H11 2 0.1667 0.6859 0.4900 1.0
H H12 2 0.2019 0.4164 0.6288 1.0
H H13 2 0.2237 0.3091 0.9770 1.0
H H14 2 0.2534 0.6596 0.6951 1.0
H H15 2 0.2673 0.5495 0.7944 1.0
H H16 2 0.2840 0.2952 0.9077 1.0
H H17 2 0.2906 0.6173 0.1136 1.0
H H18 2 0.2960 0.2760 0.4080 1.0
H H19 2 0.3071 0.8404 0.0080 1.0
H H20 2 0.3109 0.2529 0.4810 1.0
H H21 2 0.3168 0.9901 0.4205 1.0
H H22 2 0.3408 0.0302 0.9869 1.0
H H23 2 0.3424 0.7436 0.8025 1.0
H H24 2 0.3578 0.4363 0.4556 1.0
H H25 2 0.3912 0.7178 0.3886 1.0
H H26 2 0.4193 0.3588 0.9643 1.0
H H27 2 0.4361 0.2108 0.1293 1.0
H H28 2 0.4534 0.7269 0.7022 1.0
C C29 2 0.0018 0.0326 0.6730 1.0
C C30 2 0.0351 0.5662 0.0867 1.0
C C31 2 0.0482 0.0059 0.1769 1.0
C C32 2 0.0779 0.7309 0.5134 1.0
C C33 2 0.0803 0.7364 0.9128 1.0
C C34 2 0.0832 0.2238 0.1074 1.0
C C35 2 0.1055 0.5635 0.9227 1.0
C C36 2 0.1952 0.5265 0.1071 1.0
C C37 2 0.2226 0.3556 0.1190 1.0
C C38 2 0.2245 0.0703 0.6040 1.0
C C39 2 0.2585 0.9277 0.9852 1.0
C C40 2 0.2649 0.9092 0.5844 1.0
C C41 2 0.3020 0.3602 0.9480 1.0
C C42 2 0.3076 0.3768 0.6441 1.0
C C43 2 0.3535 0.2061 0.6173 1.0
C C44 2 0.3609 0.3144 0.4472 1.0
C C45 2 0.3616 0.6323 0.7843 1.0
C C46 2 0.3648 0.6379 0.7123 1.0
C C47 2 0.3914 0.3135 0.1451 1.0
C C48 2 0.4355 0.9766 0.4137 1.0
C C49 2 0.4381 0.8823 0.5765 1.0
C C50 2 0.4796 0.8155 0.3942 1.0
Br Br51 2 0.0985 0.5008 0.2918 1.0
Br Br52 2 0.4858 0.0934 0.7905 1.0
N N53 2 0.4038 0.4691 0.6860 1.0
N N54 2 0.4779 0.4141 0.1887 1.0
O O55 2 0.0556 0.0910 0.6147 1.0
O O56 2 0.1026 0.0570 0.1171 1.0
O O57 2 0.1381 0.7692 0.5758 1.0
O O58 2 0.2179 0.8648 0.9203 1.0
O O59 2 0.2707 0.5364 0.9403 1.0
O O60 2 0.4634 0.7187 0.5572 1.0
]
|
[0.196,0.417,0.29,0.291,0.195,0.39,0.274,0.462,0.274,0.503,0.175,0.175,0.281,0.503,0.407,0.317,0.573,0.573,0.423,0.336,1.0,0.987,0.983,0.972,0.94,0.92,0.907,0.817,0.787,0.753,0.732,0.719,0.717,0.613,0.612,0.585,0.55,0.547,0.545,0.538]
|
COD
|
2017447
|
C13H12N4O4
|
data_[H48C52N16O16]
loop_
_atom_type_symbol
_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 [24.5170]
_cell_length_b [4.0505]
_cell_length_c [16.2220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C13(NO)4]
_chemical_formula_sum '[H48 C52 N16 O16]'
_cell_volume [1270.7554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0081 0.2212 0.2103 1.0
H H1 8 0.0402 0.1511 0.6424 1.0
H H2 8 0.0742 0.1381 0.8843 1.0
H H3 8 0.1789 0.3984 0.9450 1.0
H H4 8 0.2148 0.3662 0.2426 1.0
H H5 8 0.2480 0.3678 0.4117 1.0
C C6 8 0.0818 0.2464 0.6973 1.0
C C7 8 0.1017 0.2477 0.7982 1.0
C C8 8 0.1253 0.3901 0.6804 1.0
C C9 8 0.1648 0.3956 0.8771 1.0
C C10 8 0.1871 0.4624 0.2571 1.0
C C11 8 0.2064 0.4637 0.3573 1.0
C C12 4 0.0000 0.0795 0.2500 1.0
N N13 8 0.0616 0.1094 0.8222 1.0
N N14 8 0.1042 0.3838 0.5739 1.0
O O15 8 0.0536 0.2328 0.5070 1.0
O O16 8 0.1385 0.4634 0.0565 1.0
]
|
[0.784,0.641,0.761,0.85,0.249,0.288,0.826,0.154,0.513,0.494,0.884,0.251,0.942,0.776,0.643,0.525,0.27,0.568,0.592,0.495,1.0,0.925,0.591,0.564,0.472,0.267,0.188,0.181,0.111,0.111,0.1,0.079,0.067,0.066,0.06,0.05,0.047,0.045,0.041,0.041]
|
COD
|
2215285
|
C8H12Cr2N6O7
|
data_[Cr4H24C16N12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4576]
_cell_length_b [7.6077]
_cell_length_c [18.6840]
_cell_angle_alpha [99.4290]
_cell_angle_beta [91.2770]
_cell_angle_gamma [108.3190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr2H12C8N6O7]
_chemical_formula_sum '[Cr4 H24 C16 N12 O14]'
_cell_volume [724.2336]
_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
[
Cr Cr0 2 0.3620 0.3609 0.8072 1.0
Cr Cr1 2 0.4871 0.6840 0.7075 1.0
H H2 2 0.0180 0.0790 0.4351 1.0
H H3 2 0.0674 0.6200 0.8971 1.0
H H4 2 0.0720 0.9760 0.1705 1.0
H H5 2 0.0852 0.5513 0.4406 1.0
H H6 2 0.0900 0.9240 0.6327 1.0
H H7 2 0.1246 0.6772 0.3352 1.0
H H8 2 0.1380 0.8224 0.8146 1.0
H H9 2 0.2147 0.3500 0.0145 1.0
H H10 2 0.3290 0.8140 0.1107 1.0
H H11 2 0.4326 0.6634 0.5274 1.0
H H12 2 0.4490 0.8730 0.0477 1.0
H H13 2 0.4960 0.8970 0.3306 1.0
C C14 2 0.0130 0.2883 0.1005 1.0
C C15 2 0.0280 0.8310 0.8514 1.0
C C16 2 0.1811 0.2672 0.0473 1.0
C C17 2 0.2358 0.6438 0.4331 1.0
C C18 2 0.2490 0.0192 0.0890 1.0
C C19 2 0.2601 0.7179 0.3714 1.0
C C20 2 0.3157 0.0882 0.5856 1.0
C C21 2 0.4469 0.7125 0.4846 1.0
N N22 2 0.0915 0.0379 0.1429 1.0
N N23 2 0.1017 0.9572 0.5961 1.0
N N24 2 0.2962 0.1365 0.0405 1.0
N N25 2 0.3336 0.1569 0.5230 1.0
N N26 2 0.3540 0.8847 0.0836 1.0
N N27 2 0.4818 0.8505 0.3631 1.0
O O28 2 0.1309 0.1961 0.7559 1.0
O O29 2 0.2111 0.2848 0.3019 1.0
O O30 2 0.2969 0.3649 0.8909 1.0
O O31 2 0.3233 0.5459 0.6362 1.0
O O32 2 0.3696 0.6845 0.2040 1.0
O O33 2 0.3927 0.5851 0.7862 1.0
O O34 2 0.4324 0.8839 0.7210 1.0
]
|
[0.276,0.433,0.299,0.315,0.329,0.261,0.28,0.191,0.294,0.368,0.401,0.234,0.299,0.601,0.196,0.336,0.641,0.404,0.37,0.392,1.0,0.789,0.757,0.652,0.625,0.614,0.61,0.604,0.586,0.566,0.533,0.531,0.514,0.498,0.473,0.419,0.415,0.379,0.378,0.37]
|
COD
|
2012817
|
C49H49Cl2O9P3PtS
|
data_[P12H196Pt4C196S4Cl8O36]
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
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.6980]
_cell_length_b [15.3370]
_cell_length_c [19.9570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P3H49PtC49SCl2O9]
_chemical_formula_sum '[P12 H196 Pt4 C196 S4 Cl8 O36]'
_cell_volume [4804.8518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1660 0.6013 0.5132 1.0
P P1 4 0.2318 0.7500 0.6352 1.0
H H2 8 0.0030 0.2129 0.5433 0.5
H H3 8 0.0110 0.6705 0.3870 0.5
H H4 8 0.0211 0.6204 0.4884 0.5
H H5 8 0.0217 0.0079 0.7071 1.0
H H6 8 0.0229 0.5760 0.4943 0.5
H H7 8 0.0343 0.6520 0.3755 0.5
H H8 8 0.0387 0.0536 0.0853 1.0
H H9 8 0.0449 0.5872 0.6182 1.0
H H10 8 0.0532 0.5350 0.4553 0.5
H H11 8 0.0602 0.5393 0.1761 1.0
H H12 8 0.0714 0.6236 0.9988 1.0
H H13 8 0.0747 0.5513 0.4309 0.5
H H14 8 0.0812 0.1102 0.8753 1.0
H H15 8 0.0930 0.6494 0.0720 1.0
H H16 8 0.1045 0.5261 0.8276 1.0
H H17 8 0.1112 0.1268 0.7237 1.0
H H18 8 0.1247 0.6112 0.3732 0.5
H H19 8 0.1261 0.1748 0.0693 1.0
H H20 8 0.1531 0.6769 0.0141 1.0
H H21 8 0.1707 0.5105 0.2519 1.0
H H22 8 0.1764 0.1633 0.9563 1.0
H H23 8 0.1860 0.0589 0.4418 1.0
H H24 8 0.2186 0.6120 0.8624 1.0
H H25 8 0.2260 0.1516 0.6511 1.0
H H26 8 0.2407 0.6097 0.7357 1.0
H H27 8 0.2490 0.5552 0.0621 1.0
H H28 4 0.0236 0.2500 0.1738 1.0
H H29 4 0.0508 0.7500 0.6318 1.0
H H30 4 0.0588 0.2500 0.2880 1.0
H H31 4 0.1177 0.7500 0.8599 1.0
H H32 4 0.2266 0.7500 0.7804 1.0
Pt Pt33 4 0.1805 0.7500 0.5278 1.0
C C34 8 0.0367 0.6831 0.4290 0.5
C C35 8 0.0669 0.5941 0.4647 1.0
C C36 8 0.0681 0.0175 0.6775 1.0
C C37 8 0.0819 0.5390 0.6250 1.0
C C38 8 0.0834 0.0652 0.1161 1.0
C C39 8 0.0859 0.6442 0.3996 0.5
C C40 8 0.0954 0.6675 0.0265 1.0
C C41 8 0.0961 0.0100 0.1698 1.0
C C42 8 0.1213 0.0882 0.6874 1.0
C C43 8 0.1287 0.0761 0.8888 1.0
C C44 8 0.1352 0.1374 0.1066 1.0
C C45 8 0.1423 0.5049 0.8609 1.0
C C46 8 0.1511 0.5252 0.5814 1.0
C C47 8 0.1617 0.0271 0.2147 1.0
C C48 8 0.1854 0.1075 0.9369 1.0
C C49 8 0.1897 0.1029 0.6444 1.0
C C50 8 0.2009 0.1553 0.1518 1.0
C C51 8 0.2043 0.0456 0.5915 1.0
C C52 8 0.2105 0.5556 0.8811 1.0
C C53 8 0.2140 0.0989 0.2053 1.0
C C54 8 0.2332 0.0242 0.4285 1.0
C C55 8 0.2451 0.5577 0.4568 1.0
C C56 4 0.0008 0.2500 0.2743 1.0
C C57 4 0.0203 0.7500 0.7935 1.0
C C58 4 0.0465 0.7500 0.0183 1.0
C C59 4 0.0644 0.7500 0.6782 1.0
C C60 4 0.1041 0.7500 0.8135 1.0
C C61 4 0.1495 0.7500 0.6982 1.0
C C62 4 0.1688 0.7500 0.7663 1.0
S S63 4 0.1322 0.7500 0.4167 1.0
Cl Cl64 4 0.0677 0.7500 0.2185 1.0
Cl Cl65 4 0.1319 0.2500 0.4386 1.0
O O66 8 0.0611 0.6760 0.2598 1.0
O O67 8 0.0796 0.1738 0.4343 1.0
O O68 4 0.0031 0.7500 0.1713 1.0
O O69 4 0.0280 0.2500 0.9942 1.0
O O70 4 0.1473 0.7500 0.1856 1.0
O O71 4 0.1820 0.2500 0.4971 1.0
O O72 4 0.1888 0.2500 0.3833 1.0
]
|
[0.252,0.381,0.514,0.243,0.199,0.432,0.234,0.098,0.125,0.228,0.322,0.359,0.236,0.802,0.653,0.964,0.102,0.244,0.526,0.143,1.0,0.96,0.787,0.743,0.739,0.723,0.714,0.711,0.686,0.68,0.667,0.654,0.644,0.628,0.585,0.582,0.569,0.567,0.565,0.565]
|
COD
|
2017697
|
C32H32N2O6
|
data_[H64C64N4O12]
loop_
_atom_type_symbol
_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 [12.2424]
_cell_length_b [5.9115]
_cell_length_c [20.7225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8304]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C16NO3]
_chemical_formula_sum '[H64 C64 N4 O12]'
_cell_volume [1326.2372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0002 0.5044 0.5768 1.0
H H1 4 0.0384 0.6963 0.1578 1.0
H H2 4 0.0685 0.1747 0.2737 1.0
H H3 4 0.0942 0.1018 0.5784 1.0
H H4 4 0.1256 0.1065 0.5115 1.0
H H5 4 0.1405 0.7220 0.9345 1.0
H H6 4 0.1994 0.7299 0.0788 1.0
H H7 4 0.2097 0.0450 0.7850 1.0
H H8 4 0.2216 0.1788 0.1862 1.0
H H9 4 0.3121 0.5841 0.0819 1.0
H H10 4 0.3212 0.7111 0.7816 1.0
H H11 4 0.3339 0.0365 0.1874 1.0
H H12 4 0.3618 0.2293 0.0189 1.0
H H13 4 0.4067 0.1274 0.7551 1.0
H H14 4 0.4366 0.1296 0.6876 1.0
H H15 4 0.4500 0.5834 0.5932 1.0
C C16 4 0.0198 0.1902 0.8470 1.0
C C17 4 0.0422 0.0118 0.8948 1.0
C C18 4 0.0829 0.2024 0.8062 1.0
C C19 4 0.1259 0.6561 0.4016 1.0
C C20 4 0.1623 0.1111 0.5654 1.0
C C21 4 0.1666 0.0356 0.8129 1.0
C C22 4 0.1886 0.6466 0.3603 1.0
C C23 4 0.2468 0.5880 0.0973 1.0
C C24 4 0.2751 0.6784 0.8642 1.0
C C25 4 0.2854 0.1776 0.1696 1.0
C C26 4 0.3312 0.6286 0.8233 1.0
C C27 4 0.3691 0.1228 0.7012 1.0
C C28 4 0.3921 0.1182 0.4073 1.0
C C29 4 0.4180 0.1364 0.0112 1.0
C C30 4 0.4472 0.1887 0.9555 1.0
C C31 4 0.4703 0.5496 0.5552 1.0
N N32 4 0.4054 0.0600 0.3510 1.0
O O33 4 0.2267 0.1814 0.0916 1.0
O O34 4 0.3019 0.5840 0.1750 1.0
O O35 4 0.3136 0.5187 0.9192 1.0
]
|
[0.514,0.353,0.215,0.388,0.294,0.416,0.698,0.338,0.659,0.22,0.738,0.45,0.539,0.437,0.352,0.55,0.852,0.353,0.419,0.346,1.0,0.99,0.762,0.669,0.52,0.494,0.465,0.43,0.253,0.225,0.225,0.214,0.21,0.205,0.194,0.188,0.186,0.181,0.164,0.155]
|
COD
|
2231922
|
C40H38Cl2Cu2N4O12
|
data_[Cu4H76C80N8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6908]
_cell_length_b [11.8643]
_cell_length_c [17.2869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH19C20N2ClO6]
_chemical_formula_sum '[Cu4 H76 C80 N8 Cl4 O24]'
_cell_volume [1968.7653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0003 0.6424 0.0356 1.0
H H1 4 0.0475 0.0541 0.3614 1.0
H H2 4 0.0651 0.5803 0.3599 1.0
H H3 4 0.0733 0.1683 0.3618 1.0
H H4 4 0.1047 0.0051 0.1318 1.0
H H5 4 0.1093 0.6695 0.6903 1.0
H H6 4 0.2267 0.5804 0.0066 1.0
H H7 4 0.2298 0.7286 0.7187 1.0
H H8 4 0.2390 0.6687 0.3593 1.0
H H9 4 0.2605 0.2379 0.0005 1.0
H H10 4 0.2670 0.1909 0.3490 1.0
H H11 4 0.2842 0.5533 0.6228 1.0
H H12 4 0.3214 0.6102 0.8631 1.0
H H13 4 0.3784 0.5580 0.9621 1.0
H H14 4 0.3959 0.0867 0.9972 1.0
H H15 4 0.4099 0.5284 0.5464 1.0
H H16 4 0.4405 0.6713 0.9548 1.0
H H17 4 0.4529 0.1272 0.3501 1.0
H H18 4 0.4743 0.7249 0.2296 1.0
H H19 4 0.4961 0.0765 0.1071 1.0
C C20 4 0.0421 0.7003 0.4318 1.0
C C21 4 0.0748 0.1550 0.0677 1.0
C C22 4 0.0978 0.6501 0.3887 1.0
C C23 4 0.1059 0.1301 0.7741 1.0
C C24 4 0.1362 0.0512 0.1042 1.0
C C25 4 0.1929 0.6489 0.9753 1.0
C C26 4 0.2011 0.7028 0.3883 1.0
C C27 4 0.2153 0.5074 0.1810 1.0
C C28 4 0.2279 0.1894 0.0261 1.0
C C29 4 0.2292 0.1679 0.7732 1.0
C C30 4 0.2437 0.0169 0.0992 1.0
C C31 4 0.2500 0.6920 0.9313 1.0
C C32 4 0.2744 0.1063 0.7262 1.0
C C33 4 0.2924 0.0854 0.0597 1.0
C C34 4 0.2972 0.2323 0.3182 1.0
C C35 4 0.3573 0.6270 0.9275 1.0
C C36 4 0.3848 0.1490 0.7262 1.0
C C37 4 0.4079 0.1933 0.3183 1.0
C C38 4 0.4090 0.0521 0.0519 1.0
C C39 4 0.4520 0.2485 0.7716 1.0
N N40 4 0.0910 0.6995 0.9761 1.0
N N41 4 0.1213 0.2232 0.0288 1.0
Cl Cl42 4 0.4401 0.0779 0.6655 1.0
O O43 4 0.0506 0.0394 0.7372 1.0
O O44 4 0.0696 0.1935 0.8147 1.0
O O45 4 0.0854 0.1119 0.3960 1.0
O O46 4 0.1158 0.5065 0.0929 1.0
O O47 4 0.1570 0.6980 0.6721 1.0
O O48 4 0.2700 0.5917 0.2294 1.0
]
|
[0.249,0.289,0.239,0.267,0.416,0.345,0.411,0.47,0.445,0.561,0.291,0.728,0.171,0.517,0.651,0.303,0.507,0.327,0.203,0.355,1.0,0.852,0.718,0.671,0.465,0.423,0.415,0.385,0.355,0.337,0.337,0.321,0.3,0.29,0.281,0.272,0.269,0.254,0.25,0.237]
|
COD
|
2215811
|
C9H12N2
|
data_[H48C36N8]
loop_
_atom_type_symbol
_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]
_cell_length_a [8.7642]
_cell_length_b [8.7401]
_cell_length_c [11.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C9N2]
_chemical_formula_sum '[H48 C36 N8]'
_cell_volume [810.9594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0116 0.1736 0.9746 1.0
H H1 2 0.0353 0.9540 0.5380 1.0
H H2 2 0.1309 0.3353 0.1853 1.0
H H3 2 0.1340 0.4340 0.8930 1.0
H H4 2 0.1514 0.0849 0.2714 1.0
H H5 2 0.1568 0.0951 0.5700 1.0
H H6 2 0.1574 0.2092 0.3796 1.0
H H7 2 0.1824 0.6465 0.4633 1.0
H H8 2 0.1831 0.8164 0.7121 1.0
H H9 2 0.2101 0.3648 0.7016 1.0
H H10 2 0.2180 0.8320 0.0310 1.0
H H11 2 0.2310 0.5480 0.9850 1.0
H H12 2 0.2510 0.0740 0.9580 1.0
H H13 2 0.2983 0.3800 0.2831 1.0
H H14 2 0.3088 0.8787 0.6429 1.0
H H15 2 0.3230 0.2970 0.0800 1.0
H H16 2 0.3378 0.7567 0.3481 1.0
H H17 2 0.3600 0.8410 0.1470 1.0
H H18 2 0.3626 0.0154 0.4439 1.0
H H19 2 0.3694 0.0892 0.7877 1.0
H H20 2 0.3716 0.4186 0.5731 1.0
H H21 2 0.4079 0.9292 0.8615 1.0
H H22 2 0.4321 0.1861 0.4591 1.0
H H23 2 0.4734 0.6549 0.9654 1.0
C C24 2 0.0060 0.0883 0.6839 1.0
C C25 2 0.0290 0.6669 0.1147 1.0
C C26 2 0.0633 0.0982 0.8156 1.0
C C27 2 0.1054 0.0144 0.6077 1.0
C C28 2 0.1429 0.6501 0.3738 1.0
C C29 2 0.1788 0.7255 0.1737 1.0
C C30 2 0.2152 0.1690 0.3212 1.0
C C31 2 0.2331 0.9098 0.6900 1.0
C C32 2 0.2358 0.7169 0.3057 1.0
C C33 2 0.2362 0.2950 0.2333 1.0
C C34 2 0.2961 0.4345 0.7292 1.0
C C35 2 0.3214 0.9944 0.8097 1.0
C C36 2 0.3266 0.5052 0.8471 1.0
C C37 2 0.3775 0.1080 0.3969 1.0
C C38 2 0.3929 0.4675 0.6530 1.0
C C39 2 0.4495 0.1397 0.1925 1.0
C C40 2 0.4527 0.6068 0.8853 1.0
C C41 2 0.4798 0.0691 0.3116 1.0
N N42 2 0.2093 0.0321 0.8811 1.0
N N43 2 0.2353 0.4715 0.9305 1.0
N N44 2 0.2746 0.7827 0.1012 1.0
N N45 2 0.3190 0.2353 0.1461 1.0
]
|
[0.299,0.203,0.186,0.235,0.203,0.376,0.226,0.36,0.327,0.36,0.676,0.544,0.533,0.469,0.679,0.605,0.568,0.528,0.412,0.41,1.0,0.753,0.535,0.51,0.479,0.413,0.384,0.349,0.303,0.288,0.273,0.269,0.238,0.218,0.217,0.211,0.203,0.182,0.167,0.157]
|
COD
|
1543144
|
C12H9Br2NO2S
|
data_[H36C48S4Br8N4O8]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [5.0643]
_cell_length_b [12.8006]
_cell_length_c [21.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12SBr2NO2]
_chemical_formula_sum '[H36 C48 S4 Br8 N4 O8]'
_cell_volume [1332.2003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0220 0.2490 0.7100 1.0
H H1 4 0.0610 0.0999 0.4280 1.0
H H2 4 0.0845 0.0828 0.8655 1.0
H H3 4 0.0974 0.5684 0.3063 1.0
H H4 4 0.1248 0.2356 0.3602 1.0
H H5 4 0.3862 0.5506 0.2178 1.0
H H6 4 0.4491 0.2006 0.1079 1.0
H H7 4 0.4538 0.0843 0.6497 1.0
H H8 4 0.4724 0.0483 0.0500 1.0
C C9 4 0.0177 0.0641 0.1650 1.0
C C10 4 0.0259 0.5266 0.6299 1.0
C C11 4 0.1706 0.0905 0.3984 1.0
C C12 4 0.1798 0.1491 0.1578 1.0
C C13 4 0.1989 0.5328 0.5881 1.0
C C14 4 0.2089 0.1715 0.3582 1.0
C C15 4 0.2946 0.5044 0.8947 1.0
C C16 4 0.3453 0.1431 0.1140 1.0
C C17 4 0.3588 0.0524 0.0791 1.0
C C18 4 0.3759 0.1558 0.3147 1.0
C C19 4 0.4619 0.5202 0.8519 1.0
C C20 4 0.4974 0.5603 0.1886 1.0
S S21 4 0.4135 0.2415 0.7611 1.0
Br Br22 4 0.2259 0.6589 0.5431 1.0
Br Br23 4 0.2358 0.6156 0.9490 1.0
N N24 4 0.1734 0.2427 0.1950 1.0
O O25 4 0.3328 0.7423 0.2581 1.0
O O26 4 0.3568 0.1445 0.7884 1.0
]
|
[0.489,0.404,0.437,0.282,0.216,0.373,0.426,0.317,0.452,0.444,0.536,0.394,0.546,0.516,0.286,0.493,0.568,0.403,0.503,0.362,1.0,0.87,0.818,0.753,0.705,0.632,0.569,0.543,0.516,0.493,0.489,0.486,0.476,0.458,0.453,0.45,0.416,0.415,0.405,0.386]
|
COD
|
2204632
|
C14H11N3O4
|
data_[H44C56N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0700]
_cell_length_b [25.2140]
_cell_length_c [8.2143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N3O4]
_chemical_formula_sum '[H44 C56 N12 O16]'
_cell_volume [1286.1701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1239 0.6538 0.0071 1.0
H H1 4 0.1302 0.0022 0.8818 1.0
H H2 4 0.2120 0.7330 0.1100 1.0
H H3 4 0.2171 0.1829 0.9577 1.0
H H4 4 0.2180 0.6199 0.4040 1.0
H H5 4 0.2562 0.1922 0.4147 1.0
H H6 4 0.2746 0.1008 0.4231 1.0
H H7 4 0.3807 0.0369 0.1610 1.0
H H8 4 0.4188 0.1272 0.1988 1.0
H H9 4 0.4666 0.2399 0.6798 1.0
H H10 4 0.4985 0.0573 0.6910 1.0
C C11 4 0.0323 0.0720 0.7500 1.0
C C12 4 0.0534 0.1270 0.7662 1.0
C C13 4 0.0647 0.6648 0.8844 1.0
C C14 4 0.1502 0.0387 0.8962 1.0
C C15 4 0.2001 0.1464 0.9396 1.0
C C16 4 0.2559 0.7070 0.4801 1.0
C C17 4 0.2969 0.0594 0.0627 1.0
C C18 4 0.3205 0.1131 0.0847 1.0
C C19 4 0.3478 0.1748 0.5242 1.0
C C20 4 0.3590 0.1202 0.5300 1.0
C C21 4 0.3830 0.6221 0.6495 1.0
C C22 4 0.3877 0.6776 0.6525 1.0
C C23 4 0.4739 0.2030 0.6827 1.0
C C24 4 0.4921 0.0941 0.6901 1.0
N N25 4 0.0858 0.7122 0.8470 1.0
N N26 4 0.1237 0.5471 0.9248 1.0
N N27 4 0.1930 0.7441 0.0003 1.0
O O28 4 0.1542 0.5668 0.0750 0.8
O O29 4 0.2022 0.5056 0.9163 1.0
O O30 4 0.2077 0.6883 0.3256 1.0
O O31 4 0.2200 0.5725 0.0470 0.2
O O32 4 0.2590 0.5942 0.4938 1.0
]
|
[0.306,0.322,0.647,0.277,0.078,0.283,0.408,0.677,0.316,0.631,0.587,0.163,0.531,0.577,0.384,0.82,0.291,0.982,0.562,0.157,1.0,0.362,0.135,0.12,0.1,0.083,0.078,0.077,0.065,0.065,0.063,0.057,0.056,0.056,0.052,0.051,0.05,0.048,0.048,0.044]
|
COD
|
2016759
|
C21H29ClO2
|
data_[H116C84Cl4O8]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [6.0271]
_cell_length_b [15.4064]
_cell_length_c [20.6081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H29C21ClO2]
_chemical_formula_sum '[H116 C84 Cl4 O8]'
_cell_volume [1913.5839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0001 0.8626 0.7064 1.0
H H1 4 0.0186 0.9036 0.2203 1.0
H H2 4 0.0199 0.4241 0.9643 1.0
H H3 4 0.0220 0.0537 0.2216 1.0
H H4 4 0.0279 0.5301 0.1261 0.504
H H5 4 0.0351 0.7773 0.1638 1.0
H H6 4 0.0366 0.7967 0.0890 1.0
H H7 4 0.0472 0.5009 0.8409 1.0
H H8 4 0.0836 0.7242 0.5403 1.0
H H9 4 0.0858 0.6494 0.7387 1.0
H H10 4 0.0907 0.2624 0.6612 1.0
H H11 4 0.0955 0.5104 0.5927 0.496
H H12 4 0.1037 0.2249 0.5263 1.0
H H13 4 0.1054 0.7605 0.9369 1.0
H H14 4 0.1109 0.2390 0.2005 1.0
H H15 4 0.1270 0.9961 0.0357 1.0
H H16 4 0.1360 0.6093 0.9528 1.0
H H17 4 0.1398 0.6319 0.8787 1.0
H H18 4 0.1537 0.8981 0.0168 1.0
H H19 4 0.1565 0.0893 0.1222 1.0
H H20 4 0.1617 0.5060 0.0683 0.496
H H21 4 0.1629 0.0347 0.4972 1.0
H H22 4 0.1858 0.4842 0.0763 0.504
H H23 4 0.1978 0.8155 0.5434 1.0
H H24 4 0.2022 0.4598 0.1350 0.496
H H25 4 0.2077 0.6453 0.3650 1.0
H H26 4 0.2080 0.2617 0.0846 1.0
H H27 4 0.2126 0.4666 0.1508 0.504
H H28 4 0.2280 0.4699 0.9344 1.0
H H29 4 0.2385 0.6847 0.4348 1.0
H H30 4 0.2400 0.2085 0.2634 1.0
H H31 4 0.2436 0.9737 0.7475 1.0
C C32 4 0.0064 0.7906 0.6249 1.0
C C33 4 0.0249 0.2240 0.5673 1.0
C C34 4 0.0446 0.2099 0.8378 1.0
C C35 4 0.0467 0.6310 0.9171 1.0
C C36 4 0.0495 0.9826 0.6234 1.0
C C37 4 0.0877 0.6978 0.7117 1.0
C C38 4 0.1013 0.4335 0.9243 1.0
C C39 4 0.1125 0.9341 0.1927 1.0
C C40 4 0.1210 0.8428 0.6782 1.0
C C41 4 0.1253 0.7988 0.1283 1.0
C C42 4 0.1468 0.0676 0.5946 1.0
C C43 4 0.1530 0.4108 0.6241 0.504
C C44 4 0.1594 0.7647 0.5679 1.0
C C45 4 0.1597 0.0251 0.2099 1.0
C C46 4 0.1730 0.2592 0.6202 1.0
C C47 4 0.1760 0.5095 0.1188 0.504
C C48 4 0.1864 0.3456 0.8998 1.0
C C49 4 0.1906 0.8915 0.1418 1.0
C C50 4 0.2312 0.9496 0.0300 1.0
C C51 4 0.2314 0.9253 0.6549 1.0
C C52 4 0.2440 0.4964 0.6058 0.496
C C53 4 0.2441 0.7738 0.7185 1.0
C C54 4 0.2452 0.4100 0.6393 0.496
Cl Cl55 4 0.2418 0.1365 0.8654 1.0
O O56 4 0.0229 0.9050 0.8462 0.504
O O57 4 0.1819 0.3982 0.6943 0.496
O O58 4 0.2483 0.6552 0.1022 1.0
]
|
[0.191,0.189,0.17,0.218,0.227,0.227,0.329,0.298,0.298,0.253,0.175,0.253,0.465,0.465,0.32,0.32,0.182,0.182,0.295,0.115,1.0,0.344,0.248,0.236,0.214,0.212,0.197,0.188,0.187,0.112,0.108,0.107,0.093,0.09,0.089,0.087,0.083,0.082,0.08,0.071]
|
COD
|
2207518
|
C47H30Cu2F6N4O11S3
|
data_[Cu8H120C188S12N16O44F24.0]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1963]
_cell_length_b [14.0035]
_cell_length_c [32.1357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H30C47S3N4O11F6]
_chemical_formula_sum '[Cu8 H120 C188 S12 N16 O44 F24.0]'
_cell_volume [4537.9651]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2227 0.6225 0.8708 1.0
Cu Cu1 4 0.4655 0.0722 0.1323 1.0
H H2 4 0.0213 0.6885 0.6986 1.0
H H3 4 0.0418 0.1523 0.3916 1.0
H H4 4 0.0510 0.5722 0.1864 1.0
H H5 4 0.0543 0.1393 0.6855 1.0
H H6 4 0.0667 0.0642 0.8853 1.0
H H7 4 0.0716 0.6469 0.3980 1.0
H H8 4 0.0885 0.0751 0.0130 1.0
H H9 4 0.1271 0.1642 0.7563 1.0
H H10 4 0.1338 0.6103 0.9930 1.0
H H11 4 0.1343 0.6559 0.4693 1.0
H H12 4 0.1824 0.0579 0.0826 1.0
H H13 4 0.2190 0.1111 0.9631 1.0
H H14 4 0.2254 0.6138 0.3540 1.0
H H15 4 0.2268 0.5721 0.1455 1.0
H H16 4 0.2455 0.0764 0.8497 1.0
H H17 4 0.2649 0.6970 0.6870 1.0
H H18 4 0.2971 0.1732 0.6471 1.0
H H19 4 0.3002 0.6169 0.0507 1.0
H H20 4 0.3040 0.1254 0.4464 1.0
H H21 4 0.3258 0.6518 0.5317 1.0
H H22 4 0.3428 0.1907 0.7186 1.0
H H23 4 0.3735 0.2173 0.3241 1.0
H H24 4 0.3755 0.6070 0.6216 1.0
H H25 4 0.3852 0.0638 0.2558 1.0
H H26 4 0.4453 0.5672 0.1883 1.0
H H27 4 0.4542 0.1363 0.9455 1.0
H H28 4 0.4669 0.1444 0.6086 1.0
H H29 4 0.4804 0.1204 0.4063 1.0
H H30 4 0.4811 0.6974 0.7155 1.0
H H31 4 0.4980 0.1300 0.8592 1.0
C C32 4 0.0076 0.6495 0.7965 1.0
C C33 4 0.0359 0.2053 0.8920 1.0
C C34 4 0.0368 0.1641 0.7463 1.0
C C35 4 0.0513 0.6780 0.7270 1.0
C C36 4 0.0528 0.6255 0.9334 1.0
C C37 4 0.0828 0.2066 0.3831 1.0
C C38 4 0.0889 0.1242 0.5576 1.0
C C39 4 0.0981 0.1242 0.8793 1.0
C C40 4 0.1402 0.5705 0.1979 1.0
C C41 4 0.1544 0.6182 0.9660 1.0
C C42 4 0.1600 0.0839 0.2056 1.0
C C43 4 0.1600 0.6380 0.4094 1.0
C C44 4 0.1795 0.0829 0.0207 1.0
C C45 4 0.1887 0.6769 0.7416 1.0
C C46 4 0.1904 0.1968 0.3614 1.0
C C47 4 0.1972 0.6443 0.4517 1.0
C C48 4 0.2049 0.1312 0.8581 1.0
C C49 4 0.2239 0.6629 0.7851 1.0
C C50 4 0.2363 0.0735 0.0626 1.0
C C51 4 0.2398 0.5705 0.1748 1.0
C C52 4 0.2415 0.0997 0.3518 1.0
C C53 4 0.2520 0.2213 0.8491 1.0
C C54 4 0.2532 0.6185 0.3829 1.0
C C55 4 0.2571 0.1036 0.9910 1.0
C C56 4 0.2883 0.6892 0.7159 1.0
C C57 4 0.2892 0.6222 0.9607 1.0
C C58 4 0.3010 0.0772 0.1959 1.0
C C59 4 0.3313 0.6331 0.4686 1.0
C C60 4 0.3573 0.5662 0.2415 1.0
C C61 4 0.3606 0.6636 0.8028 1.0
C C62 4 0.3659 0.5678 0.1993 1.0
C C63 4 0.3800 0.6196 0.0399 1.0
C C64 4 0.3833 0.6404 0.5123 1.0
C C65 4 0.3841 0.1699 0.6606 1.0
C C66 4 0.3916 0.6225 0.9972 1.0
C C67 4 0.3929 0.1246 0.4583 1.0
C C68 4 0.3953 0.1137 0.0025 1.0
C C69 4 0.4044 0.0690 0.2285 1.0
C C70 4 0.4113 0.1812 0.7029 1.0
C C71 4 0.4167 0.6896 0.7329 1.0
C C72 4 0.4192 0.6152 0.4401 1.0
C C73 4 0.4430 0.1046 0.0455 1.0
C C74 4 0.4572 0.6784 0.7772 1.0
C C75 4 0.4627 0.5681 0.2778 1.0
C C76 4 0.4855 0.1311 0.9741 1.0
C C77 4 0.4872 0.1533 0.6375 1.0
C C78 4 0.4932 0.1214 0.4356 1.0
S S79 4 0.1033 0.6934 0.5812 1.0
S S80 4 0.1955 0.5670 0.2505 1.0
S S81 4 0.4455 0.1273 0.5107 1.0
N N82 4 0.1349 0.6499 0.8119 1.0
N N83 4 0.3647 0.0860 0.0749 1.0
N N84 4 0.3810 0.6063 0.3977 1.0
N N85 4 0.3875 0.6496 0.8449 1.0
O O86 4 0.0584 0.6351 0.8939 1.0
O O87 4 0.0655 0.6412 0.5439 0.51
O O88 4 0.0740 0.6067 0.5570 0.49
O O89 4 0.1043 0.7267 0.0552 0.49
O O90 4 0.1473 0.7092 0.0760 0.51
O O91 4 0.1863 0.0289 0.3643 1.0
O O92 4 0.1948 0.6430 0.6116 0.51
O O93 4 0.2196 0.6787 0.6110 0.49
O O94 4 0.3053 0.0832 0.1568 1.0
O O95 4 0.3286 0.6272 0.9252 1.0
O O96 4 0.3392 0.0981 0.3317 1.0
O O97 4 0.3570 0.2265 0.8283 1.0
O O98 4 0.4234 0.5727 0.3136 1.0
O O99 4 0.4550 0.5882 0.6269 1.0
F F100 4 0.0740 0.0309 0.1810 0.42
F F101 4 0.0892 0.0111 0.1878 0.58
F F102 4 0.0969 0.1583 0.1862 0.58
F F103 4 0.0980 0.0894 0.5193 0.43
F F104 4 0.1010 0.1305 0.5169 0.57
F F105 4 0.1210 0.1726 0.2015 0.42
F F106 4 0.1420 0.2108 0.5605 0.43
F F107 4 0.1442 0.0911 0.2453 0.58
F F108 4 0.1507 0.0517 0.2441 0.42
F F109 4 0.1512 0.0479 0.5739 0.57
F F110 4 0.1546 0.1999 0.5753 0.57
F F111 4 0.1700 0.0709 0.5837 0.43
]
|
[0.282,0.284,0.223,0.22,0.395,0.202,0.417,0.522,0.253,0.303,0.234,0.437,0.592,0.29,0.636,0.509,0.399,0.505,0.397,0.611,1.0,0.556,0.525,0.269,0.248,0.205,0.171,0.17,0.166,0.162,0.158,0.157,0.149,0.144,0.143,0.141,0.141,0.141,0.139,0.137]
|
COD
|
2018084
|
C15H23N7O3
|
data_[H46C30N14O6]
loop_
_atom_type_symbol
_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 [7.3321]
_cell_length_b [9.8805]
_cell_length_c [12.5860]
_cell_angle_alpha [102.8350]
_cell_angle_beta [98.8300]
_cell_angle_gamma [91.5550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C15N7O3]
_chemical_formula_sum '[H46 C30 N14 O6]'
_cell_volume [876.6957]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0080 0.9457 0.7739 0.222
H H1 2 0.0142 0.1772 0.5575 1.0
H H2 2 0.0214 0.6411 0.9811 0.222
H H3 2 0.0270 0.2120 0.0468 0.778
H H4 2 0.0425 0.1583 0.0626 0.222
H H5 2 0.0513 0.1935 0.3198 0.222
H H6 2 0.0622 0.8745 0.3448 1.0
H H7 2 0.0749 0.1577 0.3090 0.778
H H8 2 0.0882 0.0446 0.1369 0.778
H H9 2 0.1270 0.0063 0.8835 0.778
H H10 2 0.1298 0.4996 0.8389 0.778
H H11 2 0.1316 0.9124 0.7064 0.778
H H12 2 0.1465 0.4875 0.8665 0.222
H H13 2 0.1570 0.8719 0.7036 0.222
H H14 2 0.1709 0.6445 0.5138 1.0
H H15 2 0.1730 0.8950 0.9646 0.222
H H16 2 0.1746 0.6908 0.2117 1.0
H H17 2 0.1826 0.8541 0.9888 0.778
H H18 2 0.1920 0.8912 0.4620 1.0
H H19 2 0.2099 0.5908 0.9599 0.778
H H20 2 0.2254 0.7088 0.0324 0.222
H H21 2 0.2609 0.4509 0.5668 1.0
H H22 2 0.2720 0.2374 0.8430 1.0
H H23 2 0.3255 0.3291 0.4869 1.0
H H24 2 0.3364 0.5689 0.8653 0.778
H H25 2 0.3449 0.5751 0.9014 0.222
H H26 2 0.3604 0.2820 0.7463 1.0
H H27 2 0.3832 0.2546 0.1041 1.0
H H28 2 0.4015 0.2453 0.2813 1.0
H H29 2 0.4312 0.1328 0.0173 1.0
H H30 2 0.4459 0.0952 0.6175 1.0
H H31 2 0.4809 0.3016 0.8666 1.0
C C32 2 0.0377 0.9243 0.8568 0.778
C C33 2 0.0489 0.8561 0.7375 1.0
C C34 2 0.0836 0.8164 0.9252 1.0
C C35 2 0.0951 0.8322 0.4080 1.0
C C36 2 0.1317 0.7120 0.7466 0.778
C C37 2 0.1340 0.6840 0.9637 0.222
C C38 2 0.1590 0.6560 0.7747 0.222
C C39 2 0.1640 0.6922 0.3696 1.0
C C40 2 0.1968 0.6383 0.2667 1.0
C C41 2 0.2101 0.5810 0.8807 1.0
C C42 2 0.2592 0.4836 0.4208 1.0
C C43 2 0.2657 0.5011 0.2392 1.0
C C44 2 0.3855 0.2424 0.8115 1.0
C C45 2 0.4517 0.0993 0.7788 1.0
C C46 2 0.4574 0.0963 0.1635 1.0
C C47 2 0.4644 0.0926 0.3550 1.0
C C48 2 0.4729 0.0435 0.6727 1.0
N N49 2 0.0931 0.7816 0.8105 0.222
N N50 2 0.1454 0.6988 0.8496 0.778
N N51 2 0.1942 0.6118 0.4467 1.0
N N52 2 0.2848 0.4132 0.5006 1.0
N N53 2 0.2952 0.4266 0.3209 1.0
N N54 2 0.4196 0.1696 0.0861 1.0
N N55 2 0.4354 0.1592 0.2682 1.0
N N56 2 0.4878 0.0314 0.8629 1.0
O O57 2 0.1743 0.6262 0.6693 1.0
O O58 2 0.2974 0.4478 0.1449 1.0
O O59 2 0.4371 0.1553 0.4478 1.0
]
|
[0.615,0.165,0.254,0.443,0.417,0.229,0.298,0.295,0.206,0.262,0.489,0.301,0.162,0.851,0.231,0.295,0.507,0.366,0.932,0.306,1.0,0.601,0.313,0.295,0.275,0.222,0.218,0.207,0.205,0.198,0.182,0.176,0.174,0.168,0.165,0.156,0.153,0.149,0.146,0.145]
|
COD
|
2218072
|
C15H11BrO3S
|
data_[H44C60S4Br4O12]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [7.3370]
_cell_length_b [11.3450]
_cell_length_c [17.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C15SBrO3]
_chemical_formula_sum '[H44 C60 S4 Br4 O12]'
_cell_volume [1377.5051]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0043 0.1031 0.8488 1.0
H H1 4 0.0413 0.5412 0.8611 1.0
H H2 4 0.0583 0.7425 0.8955 1.0
H H3 4 0.0919 0.2200 0.3024 1.0
H H4 4 0.1434 0.5745 0.3304 1.0
H H5 4 0.2226 0.1605 0.0419 1.0
H H6 4 0.3208 0.2218 0.2368 1.0
H H7 4 0.3717 0.5771 0.2652 1.0
H H8 4 0.3814 0.1657 0.9983 1.0
H H9 4 0.4055 0.6693 0.1264 1.0
H H10 4 0.4476 0.1719 0.0947 1.0
C C11 4 0.0973 0.1026 0.8222 1.0
C C12 4 0.1131 0.5675 0.9141 1.0
C C13 4 0.1241 0.6854 0.9348 1.0
C C14 4 0.1490 0.2079 0.7947 1.0
C C15 4 0.1799 0.5031 0.3113 1.0
C C16 4 0.2118 0.0101 0.4744 1.0
C C17 4 0.2312 0.7208 0.0131 1.0
C C18 4 0.2844 0.2068 0.7560 1.0
C C19 4 0.3149 0.5048 0.2729 1.0
C C20 4 0.3218 0.5236 0.0527 1.0
C C21 4 0.3301 0.1746 0.5398 1.0
C C22 4 0.3325 0.6429 0.0735 1.0
C C23 4 0.3468 0.1947 0.0440 1.0
C C24 4 0.3669 0.1002 0.7455 1.0
C C25 4 0.3981 0.0855 0.5941 1.0
S S26 4 0.4620 0.5986 0.8042 1.0
Br Br27 4 0.2405 0.6154 0.5382 1.0
O O28 4 0.2177 0.1309 0.4662 1.0
O O29 4 0.3493 0.0075 0.2816 1.0
O O30 4 0.3656 0.7110 0.7916 1.0
]
|
[0.305,0.27,0.319,0.238,0.463,0.287,0.318,0.232,0.183,0.297,0.583,0.279,0.447,0.22,0.553,0.284,0.456,0.495,0.232,0.549,1.0,0.912,0.869,0.61,0.528,0.525,0.424,0.397,0.332,0.296,0.293,0.286,0.279,0.267,0.262,0.255,0.249,0.249,0.231,0.213]
|
COD
|
2209625
|
C20H20N2O8Zn
|
data_[Zn1H20C20N2O8]
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 [P-1]
_cell_length_a [5.7279]
_cell_length_b [8.0760]
_cell_length_c [10.6680]
_cell_angle_alpha [105.9240]
_cell_angle_beta [96.7260]
_cell_angle_gamma [97.8160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH20C20(NO4)2]
_chemical_formula_sum '[Zn1 H20 C20 N2 O8]'
_cell_volume [463.9225]
_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
[
Zn Zn0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.0680 0.8830 0.5600 1.0
H H2 2 0.1349 0.4474 0.3820 1.0
H H3 2 0.1911 0.6479 0.0185 1.0
H H4 2 0.1954 0.8413 0.2219 1.0
H H5 2 0.2005 0.4755 0.8349 1.0
H H6 2 0.2121 0.2775 0.6364 1.0
H H7 2 0.2210 0.7760 0.5460 1.0
H H8 2 0.2532 0.4196 0.2545 1.0
H H9 2 0.3356 0.0096 0.8992 1.0
H H10 2 0.3380 0.2097 0.1024 1.0
C C11 2 0.0006 0.8776 0.8786 1.0
C C12 2 0.1824 0.3599 0.3120 1.0
C C13 2 0.2009 0.0053 0.9399 1.0
C C14 2 0.2022 0.1264 0.0615 1.0
C C15 2 0.3153 0.6611 0.0869 1.0
C C16 2 0.3193 0.7780 0.2099 1.0
C C17 2 0.3245 0.4119 0.8266 1.0
C C18 2 0.3327 0.2920 0.7068 1.0
C C19 2 0.3712 0.2757 0.3732 1.0
C C20 2 0.4978 0.5628 0.0654 1.0
N N21 2 0.4948 0.8041 0.3127 1.0
O O22 2 0.0252 0.7607 0.7619 1.0
O O23 2 0.1707 0.8521 0.5168 1.0
O O24 2 0.2947 0.1360 0.4008 1.0
O O25 2 0.4183 0.6482 0.6059 1.0
]
|
[0.377,0.453,0.482,0.45,0.465,0.445,0.45,0.355,0.462,0.438,0.187,0.287,0.602,0.502,0.971,0.176,0.612,0.286,0.533,0.616,1.0,0.967,0.815,0.78,0.747,0.672,0.625,0.611,0.548,0.496,0.495,0.476,0.471,0.47,0.431,0.43,0.42,0.414,0.412,0.41]
|
COD
|
2244131
|
C17H21N3O5
|
data_[H42C34N6O10]
loop_
_atom_type_symbol
_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 [6.0768]
_cell_length_b [7.4427]
_cell_length_c [18.4737]
_cell_angle_alpha [78.8940]
_cell_angle_beta [85.8700]
_cell_angle_gamma [83.6680]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C17N3O5]
_chemical_formula_sum '[H42 C34 N6 O10]'
_cell_volume [813.7708]
_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 0.0020 0.2124 0.3839 1.0
H H1 2 0.0112 0.4575 0.2838 1.0
H H2 2 0.0297 0.9364 0.9127 1.0
H H3 2 0.0854 0.6017 0.5871 1.0
H H4 2 0.1188 0.6040 0.1906 1.0
H H5 2 0.1524 0.5664 0.3278 1.0
H H6 2 0.1565 0.0072 0.2970 1.0
H H7 2 0.1594 0.5558 0.8979 1.0
H H8 2 0.1720 0.2234 0.4908 1.0
H H9 2 0.1870 0.7320 0.4430 1.0
H H10 2 0.2239 0.1058 0.1701 1.0
H H11 2 0.2432 0.7399 0.0725 1.0
H H12 2 0.2550 0.4030 0.4565 1.0
H H13 2 0.2848 0.6985 0.7814 1.0
H H14 2 0.3494 0.0793 0.8691 1.0
H H15 2 0.3664 0.7635 0.6770 1.0
H H16 2 0.3830 0.0734 0.4063 1.0
H H17 2 0.4127 0.1852 0.7429 1.0
H H18 2 0.4210 0.6750 0.4392 1.0
H H19 2 0.4439 0.5795 0.6454 1.0
H H20 2 0.4606 0.8329 0.5485 1.0
C C21 2 0.0464 0.3302 0.3926 1.0
C C22 2 0.0541 0.9885 0.2633 1.0
C C23 2 0.0564 0.9775 0.8612 1.0
C C24 2 0.0937 0.0478 0.1879 1.0
C C25 2 0.1274 0.4424 0.3200 1.0
C C26 2 0.1356 0.0984 0.7103 1.0
C C27 2 0.1813 0.1653 0.6288 1.0
C C28 2 0.2458 0.0630 0.8353 1.0
C C29 2 0.2657 0.5712 0.1731 1.0
C C30 2 0.2842 0.1246 0.7603 1.0
C C31 2 0.3056 0.5237 0.8795 1.0
C C32 2 0.3394 0.6531 0.1030 1.0
C C33 2 0.3803 0.6070 0.8103 1.0
C C34 2 0.4049 0.4404 0.2185 1.0
C C35 2 0.4214 0.1926 0.4156 1.0
C C36 2 0.4465 0.3925 0.9218 1.0
C C37 2 0.4950 0.6933 0.6559 1.0
N N38 2 0.2228 0.2924 0.4468 1.0
N N39 2 0.3333 0.3561 0.2897 1.0
N N40 2 0.3633 0.2953 0.9930 1.0
O O41 2 0.0669 0.1119 0.5836 1.0
O O42 2 0.1654 0.3238 0.0100 1.0
O O43 2 0.2939 0.6465 0.4637 1.0
O O44 2 0.3292 0.2714 0.6100 1.0
O O45 2 0.4924 0.1886 0.0322 1.0
]
|
[0.402,0.955,0.826,0.468,0.434,0.561,0.945,0.538,0.581,0.87,0.458,0.873,0.84,0.951,0.55,0.368,0.992,0.385,0.598,0.349,1.0,0.943,0.848,0.828,0.745,0.674,0.674,0.663,0.631,0.616,0.608,0.605,0.541,0.538,0.534,0.512,0.51,0.502,0.491,0.49]
|
COD
|
2229182
|
C13H12N2O6
|
data_[H48C52N8O24]
loop_
_atom_type_symbol
_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 [12.2822]
_cell_length_b [12.2762]
_cell_length_c [9.2760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13(NO3)2]
_chemical_formula_sum '[H48 C52 N8 O24]'
_cell_volume [1340.0813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1050 0.6878 0.7613 1.0
H H1 4 0.1104 0.5632 0.7274 1.0
H H2 4 0.1393 0.6452 0.0407 1.0
H H3 4 0.1457 0.5204 0.0080 1.0
H H4 4 0.1485 0.0191 0.9998 1.0
H H5 4 0.1932 0.6446 0.6817 1.0
H H6 4 0.2225 0.1651 0.4872 1.0
H H7 4 0.2477 0.5782 0.1238 1.0
H H8 4 0.2930 0.5237 0.3959 1.0
H H9 4 0.3625 0.2069 0.3752 1.0
H H10 4 0.4389 0.0332 0.7979 1.0
H H11 4 0.4728 0.2442 0.7615 1.0
C C12 4 0.1544 0.6284 0.7556 1.0
C C13 4 0.1735 0.1808 0.0033 1.0
C C14 4 0.1886 0.5867 0.0310 1.0
C C15 4 0.1926 0.0739 0.9760 1.0
C C16 4 0.2364 0.2372 0.4673 1.0
C C17 4 0.2404 0.6123 0.9069 1.0
C C18 4 0.2780 0.0488 0.9127 1.0
C C19 4 0.3200 0.2377 0.9015 1.0
C C20 4 0.3412 0.1302 0.8742 1.0
C C21 4 0.3834 0.7361 0.8781 1.0
C C22 4 0.3993 0.5361 0.8372 1.0
C C23 4 0.4299 0.6463 0.8149 1.0
C C24 4 0.4875 0.1706 0.7523 1.0
N N25 4 0.0847 0.2076 0.0746 1.0
N N26 4 0.4261 0.1015 0.8056 1.0
O O27 4 0.0295 0.1344 0.1075 1.0
O O28 4 0.0706 0.1962 0.5992 1.0
O O29 4 0.3044 0.7099 0.9499 1.0
O O30 4 0.3140 0.5215 0.9006 1.0
O O31 4 0.4120 0.6694 0.3801 1.0
O O32 4 0.4468 0.0442 0.3078 1.0
]
|
[0.316,0.226,0.225,0.55,0.326,0.324,0.181,0.418,0.185,0.237,0.329,0.236,0.67,0.433,0.49,0.199,0.665,0.511,0.16,0.24,1.0,0.586,0.249,0.23,0.134,0.103,0.093,0.082,0.07,0.067,0.067,0.062,0.061,0.053,0.051,0.049,0.048,0.048,0.045,0.042]
|
COD
|
2209434
|
C19H17NOS2
|
data_[H68C76S8N4O4]
loop_
_atom_type_symbol
_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 [15.3210]
_cell_length_b [6.6540]
_cell_length_c [16.7920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C19S2NO]
_chemical_formula_sum '[H68 C76 S8 N4 O4]'
_cell_volume [1711.8421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0103 0.2205 0.8465 1.0
H H1 4 0.0121 0.0361 0.7055 1.0
H H2 4 0.0783 0.7293 0.9480 1.0
H H3 4 0.0937 0.0563 0.5230 1.0
H H4 4 0.1080 0.5298 0.6106 1.0
H H5 4 0.1504 0.1631 0.7174 1.0
H H6 4 0.1603 0.7311 0.3351 1.0
H H7 4 0.1932 0.2007 0.9886 1.0
H H8 4 0.2574 0.5231 0.7967 1.0
H H9 4 0.2688 0.5245 0.1770 1.0
H H10 4 0.3076 0.6790 0.0115 1.0
H H11 4 0.3591 0.1742 0.2613 1.0
H H12 4 0.3719 0.1379 0.5462 1.0
H H13 4 0.3772 0.6509 0.5014 1.0
H H14 4 0.4101 0.6445 0.8167 1.0
H H15 4 0.4190 0.1371 0.7733 1.0
H H16 4 0.4814 0.6420 0.6181 1.0
C C17 4 0.0460 0.7284 0.1577 1.0
C C18 4 0.0595 0.5403 0.1890 1.0
C C19 4 0.1169 0.6570 0.6322 1.0
C C20 4 0.1178 0.6304 0.9329 1.0
C C21 4 0.1275 0.0392 0.4777 1.0
C C22 4 0.1419 0.0356 0.6961 1.0
C C23 4 0.1666 0.6534 0.8658 1.0
C C24 4 0.1867 0.1858 0.4568 1.0
C C25 4 0.2006 0.7342 0.6391 1.0
C C26 4 0.2127 0.5765 0.1716 1.0
C C27 4 0.2253 0.5064 0.8431 1.0
C C28 4 0.2367 0.1648 0.3885 1.0
C C29 4 0.3489 0.7370 0.5401 1.0
C C30 4 0.3889 0.2444 0.8010 1.0
C C31 4 0.4162 0.0723 0.5739 1.0
C C32 4 0.4162 0.6317 0.0777 1.0
C C33 4 0.4534 0.5761 0.8447 1.0
C C34 4 0.4547 0.1284 0.3433 1.0
C C35 4 0.4829 0.1871 0.6118 1.0
S S36 4 0.2890 0.5794 0.6098 1.0
S S37 4 0.3085 0.1352 0.8665 1.0
N N38 4 0.4812 0.7279 0.1176 1.0
O O39 4 0.4854 0.1245 0.1077 1.0
]
|
[0.235,0.382,0.382,0.134,0.664,0.327,0.831,0.461,0.388,0.278,0.473,0.859,0.302,0.792,0.961,0.354,0.452,0.664,0.377,0.805,1.0,0.636,0.416,0.37,0.349,0.27,0.196,0.188,0.176,0.149,0.143,0.143,0.141,0.138,0.136,0.134,0.13,0.125,0.111,0.098]
|
COD
|
2230843
|
Ag2HNi3O12P3
|
data_[Ni12Ag8P12H4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [12.9233]
_cell_length_b [6.5678]
_cell_length_c [10.6629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ni3Ag2P3HO12]
_chemical_formula_sum '[Ni12 Ag8 P12 H4 O48]'
_cell_volume [905.0419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 8 0.1362 0.2480 0.2087 1.0
Ni Ni1 4 0.0000 0.0000 0.9574 1.0
Ag Ag2 4 0.0000 0.0000 0.4623 1.0
Ag Ag3 4 0.2500 0.6079 0.9849 1.0
P P4 8 0.0728 0.7428 0.2068 1.0
P P5 4 0.2500 0.0898 0.9565 1.0
H H6 4 0.2500 0.1935 0.1529 1.0
O O7 8 0.0036 0.2215 0.8204 1.0
O O8 8 0.0044 0.2070 0.1000 1.0
O O9 8 0.1343 0.5544 0.1739 1.0
O O10 8 0.1494 0.5786 0.7360 1.0
O O11 8 0.1543 0.5443 0.4552 1.0
O O12 4 0.2500 0.2308 0.0756 1.0
O O13 4 0.2500 0.2383 0.8420 1.0
]
|
[0.489,0.674,0.831,0.373,0.307,0.901,0.674,0.753,0.511,0.353,0.563,0.805,0.656,0.475,0.86,0.706,0.753,0.633,0.674,0.511,1.0,0.93,0.861,0.723,0.714,0.473,0.424,0.416,0.27,0.223,0.173,0.162,0.158,0.154,0.147,0.135,0.132,0.128,0.126,0.125]
|
COD
|
2103286
|
C23H25N5O4
|
data_[H100C92N20O16]
loop_
_atom_type_symbol
_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 [8.6595]
_cell_length_b [16.3567]
_cell_length_c [16.9014]
_cell_angle_alpha [105.2210]
_cell_angle_beta [104.6960]
_cell_angle_gamma [100.3720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C23N5O4]
_chemical_formula_sum '[H100 C92 N20 O16]'
_cell_volume [2154.9556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0101 0.7608 0.4301 1.0
H H1 2 0.0154 0.0558 0.0970 1.0
H H2 2 0.0241 0.3821 0.4606 1.0
H H3 2 0.0300 0.9902 0.2585 1.0
H H4 2 0.0485 0.5390 0.9166 1.0
H H5 2 0.0581 0.6961 0.8186 1.0
H H6 2 0.0661 0.8710 0.6855 1.0
H H7 2 0.0824 0.3556 0.0605 1.0
H H8 2 0.0834 0.9047 0.2158 1.0
H H9 2 0.0851 0.7529 0.1168 1.0
H H10 2 0.0916 0.9309 0.3152 1.0
H H11 2 0.1068 0.9615 0.9983 1.0
H H12 2 0.1294 0.1299 0.4842 1.0
H H13 2 0.1297 0.7646 0.5866 1.0
H H14 2 0.1392 0.6144 0.0888 1.0
H H15 2 0.1495 0.1685 0.2622 1.0
H H16 2 0.1699 0.7119 0.9153 1.0
H H17 2 0.1705 0.3842 0.1628 1.0
H H18 2 0.1726 0.2937 0.5816 1.0
H H19 2 0.1758 0.5520 0.4742 1.0
H H20 2 0.2104 0.9928 0.8593 1.0
H H21 2 0.2124 0.0679 0.9426 1.0
H H22 2 0.2225 0.0058 0.4871 1.0
H H23 2 0.2340 0.2054 0.7429 1.0
H H24 2 0.2746 0.8708 0.1104 1.0
H H25 2 0.2904 0.2880 0.9020 1.0
H H26 2 0.2964 0.8563 0.3868 1.0
H H27 2 0.2987 0.8356 0.8017 1.0
H H28 2 0.3016 0.3156 0.3075 1.0
H H29 2 0.3046 0.0581 0.3477 1.0
H H30 2 0.3156 0.9789 0.6169 1.0
H H31 2 0.3263 0.0797 0.7448 1.0
H H32 2 0.3266 0.7168 0.7074 1.0
H H33 2 0.3298 0.2435 0.9758 1.0
H H34 2 0.3355 0.0064 0.9523 1.0
H H35 2 0.3358 0.7546 0.2742 1.0
H H36 2 0.3447 0.4660 0.3819 1.0
H H37 2 0.3536 0.5893 0.2254 1.0
H H38 2 0.3542 0.1509 0.1461 1.0
H H39 2 0.3556 0.4713 0.4790 1.0
H H40 2 0.3587 0.9721 0.3059 1.0
H H41 2 0.3628 0.4179 0.0049 1.0
H H42 2 0.3729 0.8477 0.5265 1.0
H H43 2 0.3769 0.5945 0.0577 1.0
H H44 2 0.3868 0.8046 0.8797 1.0
H H45 2 0.4286 0.0710 0.1112 1.0
H H46 2 0.4620 0.3640 0.5597 1.0
H H47 2 0.4670 0.3478 0.7563 1.0
H H48 2 0.4892 0.1495 0.9242 1.0
H H49 2 0.4942 0.7369 0.5525 1.0
C C50 2 0.0041 0.8114 0.6666 1.0
C C51 2 0.0081 0.4994 0.2070 1.0
C C52 2 0.0122 0.7913 0.9091 1.0
C C53 2 0.0416 0.7485 0.6081 1.0
C C54 2 0.0498 0.3390 0.4197 1.0
C C55 2 0.0522 0.3785 0.6997 1.0
C C56 2 0.0570 0.7067 0.8788 1.0
C C57 2 0.0632 0.3708 0.1172 1.0
C C58 2 0.0703 0.4291 0.7869 1.0
C C59 2 0.0964 0.5367 0.3537 1.0
C C60 2 0.0970 0.9447 0.9362 1.0
C C61 2 0.1064 0.9538 0.2688 1.0
C C62 2 0.1069 0.2586 0.6072 1.0
C C63 2 0.1232 0.2121 0.3023 1.0
C C64 2 0.1689 0.1201 0.5377 1.0
C C65 2 0.1708 0.1800 0.6134 1.0
C C66 2 0.1768 0.3635 0.3886 1.0
C C67 2 0.1824 0.7448 0.1032 1.0
C C68 2 0.2141 0.2997 0.3295 1.0
C C69 2 0.2154 0.6629 0.0868 1.0
C C70 2 0.2238 0.0461 0.5394 1.0
C C71 2 0.2248 0.0084 0.9213 1.0
C C72 2 0.2303 0.1647 0.6903 1.0
C C73 2 0.2779 0.4585 0.4203 1.0
C C74 2 0.2801 0.0080 0.2945 1.0
C C75 2 0.2802 0.0305 0.6161 1.0
C C76 2 0.2852 0.0896 0.6914 1.0
C C77 2 0.2947 0.8143 0.0992 1.0
C C78 2 0.3448 0.8110 0.3978 1.0
C C79 2 0.3562 0.6509 0.0678 1.0
C C80 2 0.3687 0.7508 0.3310 1.0
C C81 2 0.3739 0.2920 0.9561 1.0
C C82 2 0.3905 0.8064 0.4807 1.0
C C83 2 0.3916 0.8116 0.8239 1.0
C C84 2 0.4026 0.5787 0.7234 1.0
C C85 2 0.4181 0.6607 0.7876 1.0
C C86 2 0.4357 0.8022 0.0789 1.0
C C87 2 0.4409 0.6844 0.3460 1.0
C C88 2 0.4416 0.0958 0.2381 1.0
C C89 2 0.4461 0.1236 0.1610 1.0
C C90 2 0.4621 0.7408 0.4958 1.0
C C91 2 0.4625 0.6204 0.2699 1.0
C C92 2 0.4653 0.3905 0.1054 1.0
C C93 2 0.4659 0.5161 0.7586 1.0
C C94 2 0.4696 0.7203 0.0629 1.0
C C95 2 0.4876 0.6805 0.4289 1.0
N N96 2 0.0013 0.5522 0.8707 1.0
N N97 2 0.0249 0.6055 0.3688 1.0
N N98 2 0.0906 0.4835 0.2767 1.0
N N99 2 0.1603 0.4077 0.8516 1.0
N N100 2 0.1799 0.5220 0.4236 1.0
N N101 2 0.3449 0.5566 0.6368 1.0
N N102 2 0.3715 0.7260 0.7629 1.0
N N103 2 0.3964 0.3757 0.0217 1.0
N N104 2 0.4697 0.4710 0.1594 1.0
N N105 2 0.4804 0.6744 0.8720 1.0
O O106 2 0.1054 0.2001 0.0681 1.0
O O107 2 0.1203 0.3109 0.6928 1.0
O O108 2 0.1254 0.8589 0.9077 1.0
O O109 2 0.1777 0.4548 0.9294 1.0
O O110 2 0.2950 0.6150 0.6063 1.0
O O111 2 0.2963 0.0396 0.2235 1.0
O O112 2 0.4459 0.8806 0.6951 1.0
O O113 2 0.4602 0.4417 0.6995 1.0
]
|
[0.269,0.252,0.296,0.229,0.248,0.287,0.209,0.246,0.55,0.292,0.543,0.237,0.255,0.299,0.32,0.511,0.284,0.547,0.203,0.507,1.0,0.822,0.455,0.452,0.368,0.366,0.352,0.341,0.301,0.281,0.278,0.267,0.256,0.255,0.251,0.25,0.246,0.244,0.242,0.23]
|
COD
|
2200608
|
C6H8N2
|
data_[H32C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4440]
_cell_length_b [10.7300]
_cell_length_c [7.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [582.1217]
_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 0.0052 0.6067 0.5295 1.0
H H1 4 0.0285 0.1703 0.4899 1.0
H H2 4 0.0548 0.5988 0.2068 1.0
H H3 4 0.1698 0.5815 0.0000 1.0
H H4 4 0.2520 0.1180 0.7597 1.0
H H5 4 0.3115 0.2323 0.1826 1.0
H H6 4 0.3497 0.1378 0.5436 1.0
H H7 4 0.4806 0.0472 0.2239 1.0
C C8 4 0.0934 0.6466 0.0831 1.0
C C9 4 0.1394 0.6200 0.5885 1.0
C C10 4 0.2038 0.7397 0.6245 1.0
C C11 4 0.3510 0.1714 0.6843 1.0
C C12 4 0.3992 0.5353 0.6950 1.0
C C13 4 0.4658 0.6550 0.7329 1.0
N N14 4 0.2364 0.5172 0.6226 1.0
N N15 4 0.3677 0.7432 0.1967 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
|
2236027
|
C5H9CuN3O7S
|
data_[Cu4H36C20S4N12O28]
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/c]
_cell_length_a [11.2699]
_cell_length_b [7.3799]
_cell_length_c [11.8669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH9C5SN3O7]
_chemical_formula_sum '[Cu4 H36 C20 S4 N12 O28]'
_cell_volume [982.8115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.0000 1.0
Cu Cu1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.0296 0.5077 0.8035 1.0
H H3 4 0.0820 0.5639 0.1547 1.0
H H4 4 0.2189 0.0121 0.8605 1.0
H H5 4 0.2609 0.0001 0.5948 1.0
H H6 4 0.3730 0.7480 0.9099 1.0
H H7 4 0.3800 0.7140 0.5190 1.0
H H8 4 0.3936 0.1791 0.8756 1.0
H H9 4 0.4380 0.6070 0.2280 1.0
H H10 4 0.4650 0.0070 0.2550 1.0
C C11 4 0.0473 0.1773 0.6079 1.0
C C12 4 0.1517 0.2024 0.5411 1.0
C C13 4 0.2270 0.1098 0.9101 1.0
C C14 4 0.2541 0.1005 0.5473 1.0
C C15 4 0.3319 0.2123 0.9182 1.0
S S16 4 0.2396 0.6197 0.6972 1.0
N N17 4 0.0314 0.0226 0.6589 1.0
N N18 4 0.1397 0.1504 0.9721 1.0
N N19 4 0.3451 0.1431 0.4860 1.0
O O20 4 0.0233 0.6910 0.3893 1.0
O O21 4 0.1397 0.6869 0.6196 1.0
O O22 4 0.2000 0.0280 0.2649 1.0
O O23 4 0.2862 0.7276 0.2689 1.0
O O24 4 0.3372 0.5564 0.6316 1.0
O O25 4 0.4113 0.7275 0.9708 1.0
O O26 4 0.4822 0.5396 0.1953 1.0
]
|
[0.305,0.317,0.548,0.579,0.426,0.237,0.386,0.448,0.362,0.462,0.371,0.483,0.585,0.166,0.501,0.713,0.322,0.884,0.763,0.495,1.0,0.849,0.756,0.707,0.654,0.571,0.548,0.533,0.476,0.463,0.439,0.41,0.401,0.399,0.396,0.387,0.378,0.372,0.371,0.357]
|
COD
|
2019003
|
C16H9FN2S
|
data_[H36C64S4N8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2432]
_cell_length_b [13.3270]
_cell_length_c [13.1082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C16SN2F]
_chemical_formula_sum '[H36 C64 S4 N8 F4]'
_cell_volume [1264.8300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1102 0.6926 0.1119 1.0
H H1 4 0.2020 0.2190 0.9368 1.0
H H2 4 0.2701 0.0904 0.7303 1.0
H H3 4 0.2726 0.2066 0.2200 1.0
H H4 4 0.3109 0.1178 0.4975 1.0
H H5 4 0.3717 0.5840 0.9074 1.0
H H6 4 0.4052 0.0867 0.9692 1.0
H H7 4 0.4199 0.7375 0.1827 1.0
H H8 4 0.4208 0.5459 0.6988 1.0
C C9 4 0.0592 0.6438 0.3737 1.0
C C10 4 0.0950 0.5174 0.6433 1.0
C C11 4 0.1144 0.0893 0.1630 1.0
C C12 4 0.1668 0.5472 0.1645 1.0
C C13 4 0.2059 0.6446 0.1497 1.0
C C14 4 0.2805 0.1363 0.2115 1.0
C C15 4 0.2958 0.7294 0.9135 1.0
C C16 4 0.3022 0.0239 0.7205 1.0
C C17 4 0.3313 0.2313 0.9751 1.0
C C18 4 0.3589 0.6722 0.4504 1.0
C C19 4 0.3896 0.6704 0.1917 1.0
C C20 4 0.3965 0.1705 0.5116 1.0
C C21 4 0.4165 0.6501 0.9323 1.0
C C22 4 0.4508 0.1527 0.9937 1.0
C C23 4 0.4682 0.1005 0.2530 1.0
C C24 4 0.4848 0.5025 0.2621 1.0
S S25 4 0.0569 0.7274 0.8476 1.0
N N26 4 0.0792 0.6028 0.6285 1.0
N N27 4 0.2208 0.6008 0.4259 1.0
F F28 4 0.0123 0.0205 0.3750 1.0
]
|
[0.274,0.238,0.271,0.533,0.348,0.517,0.186,0.226,0.546,0.497,0.519,0.171,0.442,0.354,0.155,0.492,0.285,0.441,0.286,0.719,1.0,0.819,0.486,0.453,0.435,0.343,0.327,0.318,0.31,0.277,0.277,0.27,0.233,0.222,0.218,0.217,0.212,0.21,0.206,0.201]
|
COD
|
2223280
|
C6H8ClN3
|
data_[H64C48N24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3928]
_cell_length_b [10.4467]
_cell_length_c [18.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C6N3Cl]
_chemical_formula_sum '[H64 C48 N24 Cl8]'
_cell_volume [1461.5846]
_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 0.0150 0.2250 0.3348 1.0
H H1 8 0.0160 0.1970 0.1500 1.0
H H2 8 0.0320 0.0673 0.4204 1.0
H H3 8 0.0370 0.6460 0.4202 1.0
H H4 8 0.1590 0.5190 0.6925 1.0
H H5 8 0.1710 0.6863 0.7679 1.0
H H6 8 0.1840 0.7320 0.0012 1.0
H H7 8 0.2290 0.5900 0.9833 1.0
C C8 8 0.0499 0.1389 0.3233 1.0
C C9 8 0.0593 0.0461 0.3752 1.0
C C10 8 0.1026 0.5781 0.8558 1.0
C C11 8 0.1052 0.6834 0.9090 1.0
C C12 8 0.1315 0.5030 0.7377 1.0
C C13 8 0.1401 0.6030 0.7852 1.0
N N14 8 0.0353 0.7058 0.3914 1.0
N N15 8 0.0852 0.1165 0.2551 1.0
N N16 8 0.1766 0.6626 0.9708 1.0
Cl Cl17 8 0.1574 0.5836 0.5555 1.0
]
|
[0.289,0.245,0.284,0.323,0.381,0.314,0.341,0.547,0.416,0.389,0.419,0.226,0.303,0.409,0.333,0.642,0.248,0.626,0.534,0.287,1.0,0.484,0.476,0.407,0.372,0.36,0.328,0.321,0.313,0.304,0.296,0.262,0.245,0.229,0.215,0.209,0.193,0.193,0.191,0.188]
|
COD
|
2209064
|
C23H26ClNO2
|
data_[H208C184N8Cl8O16]
loop_
_atom_type_symbol
_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 [17.0040]
_cell_length_b [11.4290]
_cell_length_c [21.7410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H26C23NClO2]
_chemical_formula_sum '[H208 C184 N8 Cl8 O16]'
_cell_volume [3921.3718]
_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 0.0009 0.3636 0.6919 1.0
H H1 8 0.0145 0.4844 0.6631 1.0
H H2 8 0.0435 0.2572 0.3265 1.0
H H3 8 0.0494 0.5200 0.9573 1.0
H H4 8 0.0640 0.2722 0.6237 1.0
H H5 8 0.0690 0.3820 0.5821 1.0
H H6 8 0.0731 0.0207 0.3016 1.0
H H7 8 0.0751 0.4508 0.8375 1.0
H H8 8 0.0818 0.3238 0.1198 1.0
H H9 8 0.0853 0.2159 0.8774 1.0
H H10 8 0.0877 0.0349 0.0606 1.0
H H11 8 0.0899 0.2262 0.2783 1.0
H H12 8 0.1019 0.4217 0.0054 1.0
H H13 8 0.1242 0.0321 0.8715 1.0
H H14 8 0.1262 0.2810 0.5242 1.0
H H15 8 0.1313 0.3144 0.3367 1.0
H H16 8 0.1386 0.5155 0.4578 1.0
H H17 8 0.1617 0.2938 0.9204 1.0
H H18 8 0.1646 0.6363 0.2699 1.0
H H19 8 0.1823 0.2492 0.4507 1.0
H H20 8 0.1851 0.1726 0.7450 1.0
H H21 8 0.1891 0.4189 0.2011 1.0
H H22 8 0.1952 0.1157 0.4682 1.0
H H23 8 0.2192 0.1062 0.3173 1.0
H H24 8 0.2387 0.3056 0.6245 1.0
H H25 8 0.2440 0.4389 0.6094 1.0
C C26 8 0.0080 0.1091 0.4178 1.0
C C27 8 0.0106 0.0344 0.3646 1.0
C C28 8 0.0155 0.2423 0.5251 1.0
C C29 8 0.0246 0.4213 0.8418 1.0
C C30 8 0.0332 0.3174 0.5843 1.0
C C31 8 0.0470 0.3656 0.9099 1.0
C C32 8 0.0554 0.1826 0.0050 1.0
C C33 8 0.0715 0.1148 0.0673 1.0
C C34 8 0.0773 0.1712 0.4524 1.0
C C35 8 0.0879 0.4561 0.9624 1.0
C C36 8 0.0893 0.0335 0.3488 1.0
C C37 8 0.0977 0.2448 0.3233 1.0
C C38 8 0.1071 0.2632 0.9173 1.0
C C39 8 0.1203 0.1855 0.9759 1.0
C C40 8 0.1330 0.2856 0.1415 1.0
C C41 8 0.1424 0.1449 0.3678 1.0
C C42 8 0.1436 0.1693 0.1235 1.0
C C43 8 0.1563 0.1726 0.4396 1.0
C C44 8 0.1969 0.3424 0.1901 1.0
C C45 8 0.2156 0.3260 0.7927 1.0
C C46 8 0.2196 0.1170 0.1574 1.0
C C47 8 0.2275 0.1248 0.3623 1.0
C C48 8 0.2284 0.2124 0.7777 1.0
N N49 8 0.0817 0.2395 0.5044 1.0
Cl Cl50 8 0.2383 0.0241 0.6403 1.0
O O51 8 0.0487 0.0285 0.6658 1.0
O O52 8 0.1825 0.1233 0.9976 1.0
]
|
[0.417,0.256,0.349,0.285,0.294,0.418,0.229,0.421,0.195,0.321,0.444,0.429,0.5,0.097,0.76,0.9,0.585,0.567,0.179,0.321,1.0,0.968,0.738,0.672,0.598,0.466,0.463,0.425,0.407,0.398,0.387,0.37,0.359,0.343,0.308,0.306,0.305,0.302,0.298,0.289]
|
COD
|
2201044
|
C2H5NO2
|
data_[H10C4N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0935]
_cell_length_b [6.2740]
_cell_length_c [5.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C2NO2]
_chemical_formula_sum '[H10 C4 N2 O4]'
_cell_volume [158.1737]
_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 0.0630 0.8320 0.8570 1.0
H H1 2 0.1230 0.5380 0.2220 1.0
H H2 2 0.3400 0.1420 0.2660 1.0
H H3 2 0.3490 0.3010 0.0710 1.0
H H4 2 0.4800 0.8240 0.6470 1.0
C C5 2 0.1115 0.3942 0.2699 1.0
C C6 2 0.1335 0.3841 0.5610 1.0
N N7 2 0.3502 0.2816 0.2373 1.0
O O8 2 0.0926 0.9099 0.4026 1.0
O O9 2 0.3774 0.3582 0.7427 1.0
]
|
[0.403,0.403,0.403,0.403,0.391,0.391,0.391,0.391,0.473,0.473,0.473,0.473,0.934,0.934,0.915,0.934,0.915,0.934,0.915,0.915,1.0,0.995,0.994,0.988,0.264,0.261,0.261,0.247,0.246,0.243,0.243,0.24,0.216,0.212,0.208,0.208,0.203,0.202,0.201,0.2]
|
COD
|
2017027
|
C37H38Cl2Mo4O12
|
data_[Mo32H304C296Cl16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [46.3830]
_cell_length_b [10.3975]
_cell_length_c [17.3531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mo4H38C37(ClO6)2]
_chemical_formula_sum '[Mo32 H304 C296 Cl16 O96]'
_cell_volume [8115.5201]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.0996 0.1233 0.2768 1.0
Mo Mo1 8 0.1233 0.4698 0.3063 1.0
Mo Mo2 8 0.1539 0.2710 0.1876 1.0
Mo Mo3 8 0.1797 0.2497 0.4086 1.0
H H4 8 0.0003 0.0017 0.4013 1.0
H H5 8 0.0025 0.4012 0.1606 1.0
H H6 8 0.0183 0.3511 0.6978 1.0
H H7 8 0.0199 0.2081 0.3935 1.0
H H8 8 0.0262 0.1289 0.6993 1.0
H H9 8 0.0363 0.0863 0.0056 1.0
H H10 8 0.0571 0.2059 0.5105 1.0
H H11 8 0.0586 0.0311 0.3204 1.0
H H12 8 0.0639 0.4918 0.2009 1.0
H H13 8 0.0683 0.4154 0.3311 1.0
H H14 8 0.0733 0.3993 0.5767 1.0
H H15 8 0.0745 0.0751 0.4121 1.0
H H16 8 0.0833 0.0962 0.7469 1.0
H H17 8 0.0851 0.3845 0.7368 1.0
H H18 8 0.0972 0.4635 0.9381 1.0
H H19 8 0.0987 0.3190 0.1773 1.0
H H20 8 0.1044 0.3583 0.8744 1.0
H H21 8 0.1175 0.1465 0.7844 1.0
H H22 8 0.1177 0.0381 0.9048 1.0
H H23 8 0.1628 0.0353 0.4765 1.0
H H24 8 0.1642 0.2156 0.5606 1.0
H H25 8 0.1716 0.1592 0.0851 1.0
H H26 8 0.1771 0.4480 0.3060 1.0
H H27 8 0.1810 0.0366 0.1461 1.0
H H28 8 0.1848 0.3402 0.7085 1.0
H H29 8 0.1899 0.3676 0.1246 1.0
H H30 8 0.1941 0.1604 0.7804 1.0
H H31 8 0.1980 0.2484 0.5527 1.0
H H32 8 0.2055 0.0059 0.9278 1.0
H H33 8 0.2103 0.1768 0.2432 1.0
H H34 8 0.2122 0.3944 0.2127 1.0
H H35 8 0.2152 0.2185 0.9074 1.0
H H36 8 0.2195 0.3637 0.7132 1.0
H H37 8 0.2219 0.1207 0.4762 1.0
H H38 8 0.2260 0.1628 0.7587 1.0
H H39 8 0.2290 0.4265 0.9211 1.0
H H40 8 0.2473 0.2041 0.8882 1.0
H H41 8 0.2497 0.4140 0.8592 1.0
C C42 8 0.0040 0.0883 0.9031 1.0
C C43 8 0.0075 0.2984 0.6559 1.0
C C44 8 0.0119 0.1665 0.6566 1.0
C C45 8 0.0128 0.4013 0.3872 1.0
C C46 8 0.0131 0.3510 0.9078 1.0
C C47 8 0.0225 0.4857 0.9265 1.0
C C48 8 0.0250 0.1401 0.9651 1.0
C C49 8 0.0262 0.2870 0.4198 1.0
C C50 8 0.0294 0.2717 0.9676 1.0
C C51 8 0.0448 0.4884 0.9977 1.0
C C52 8 0.0484 0.2852 0.4897 1.0
C C53 8 0.0501 0.3536 0.0271 1.0
C C54 8 0.0580 0.3991 0.5291 1.0
C C55 8 0.0584 0.1727 0.2490 1.0
C C56 8 0.0753 0.0303 0.3649 1.0
C C57 8 0.0754 0.4619 0.7451 1.0
C C58 8 0.0779 0.4926 0.3218 1.0
C C59 8 0.0857 0.0388 0.1750 1.0
C C60 8 0.0950 0.4353 0.8849 1.0
C C61 8 0.1005 0.0997 0.7899 1.0
C C62 8 0.1008 0.0360 0.8611 1.0
C C63 8 0.1264 0.3992 0.7309 1.0
C C64 8 0.1318 0.1927 0.0890 1.0
C C65 8 0.1448 0.3963 0.8762 1.0
C C66 8 0.1479 0.4143 0.1148 1.0
C C67 8 0.1799 0.0893 0.4903 1.0
C C68 8 0.1808 0.1957 0.5398 1.0
C C69 8 0.1822 0.1257 0.1350 1.0
C C70 8 0.1957 0.3896 0.4799 1.0
C C71 8 0.1996 0.2090 0.1931 1.0
C C72 8 0.2007 0.3367 0.1750 1.0
C C73 8 0.2050 0.3411 0.7445 1.0
C C74 8 0.2051 0.0655 0.4617 1.0
C C75 8 0.2123 0.2117 0.7837 1.0
C C76 8 0.2200 0.2549 0.3974 1.0
C C77 8 0.2276 0.2455 0.8712 1.0
C C78 8 0.2304 0.3890 0.8697 1.0
Cl Cl79 8 0.1229 0.2713 0.4009 1.0
Cl Cl80 8 0.1564 0.0875 0.2934 1.0
O O81 8 0.0329 0.1972 0.2287 1.0
O O82 8 0.0671 0.3163 0.0882 1.0
O O83 8 0.0762 0.0127 0.6146 1.0
O O84 8 0.1123 0.2988 0.2248 1.0
O O85 8 0.1184 0.1534 0.0291 1.0
O O86 8 0.1282 0.3148 0.6875 1.0
O O87 8 0.1440 0.4973 0.0676 1.0
O O88 8 0.1580 0.3139 0.9147 1.0
O O89 8 0.1652 0.3746 0.3054 1.0
O O90 8 0.2065 0.4320 0.8076 1.0
O O91 8 0.2070 0.4704 0.5225 1.0
O O92 8 0.2444 0.2638 0.3922 1.0
]
|
[0.334,0.278,0.347,0.311,0.445,0.588,0.808,0.364,0.334,0.863,0.54,0.528,0.598,0.623,0.695,0.947,0.632,0.415,0.47,0.274,1.0,0.521,0.486,0.469,0.413,0.401,0.393,0.369,0.365,0.362,0.311,0.274,0.274,0.272,0.271,0.243,0.236,0.234,0.23,0.22]
|
COD
|
2224943
|
C21H22N2O5
|
data_[H88C84N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4298]
_cell_length_b [11.6791]
_cell_length_c [19.5460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C21N2O5]
_chemical_formula_sum '[H88 C84 N8 O20]'
_cell_volume [1849.2000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0045 0.6191 0.4801 1.0
H H1 4 0.0072 0.0070 0.1936 1.0
H H2 4 0.0164 0.1460 0.4825 1.0
H H3 4 0.0298 0.6883 0.9471 1.0
H H4 4 0.0406 0.1615 0.9497 1.0
H H5 4 0.0421 0.2442 0.6915 1.0
H H6 4 0.0527 0.7225 0.6848 1.0
H H7 4 0.0748 0.0253 0.3532 1.0
H H8 4 0.1162 0.0125 0.7585 1.0
H H9 4 0.1403 0.6833 0.5417 1.0
H H10 4 0.1435 0.6624 0.1725 1.0
H H11 4 0.1833 0.2314 0.7651 1.0
H H12 4 0.1925 0.1670 0.2114 1.0
H H13 4 0.1927 0.1352 0.3661 1.0
H H14 4 0.2204 0.0339 0.3155 1.0
H H15 4 0.3210 0.5884 0.9371 1.0
H H16 4 0.3272 0.5573 0.0567 1.0
H H17 4 0.3462 0.0396 0.9968 1.0
H H18 4 0.3626 0.0175 0.7187 1.0
H H19 4 0.4177 0.1471 0.8855 1.0
H H20 4 0.4521 0.6897 0.1437 1.0
H H21 4 0.4800 0.5178 0.7197 1.0
C C22 4 0.0199 0.1367 0.2670 1.0
C C23 4 0.0226 0.6792 0.5164 1.0
C C24 4 0.0333 0.2076 0.5186 1.0
C C25 4 0.0725 0.5457 0.2853 1.0
C C26 4 0.1068 0.7071 0.2084 1.0
C C27 4 0.1183 0.2140 0.2305 1.0
C C28 4 0.1376 0.0774 0.3312 1.0
C C29 4 0.2133 0.5907 0.3447 1.0
C C30 4 0.2546 0.7402 0.2670 1.0
C C31 4 0.2739 0.1532 0.6117 1.0
C C32 4 0.3113 0.6873 0.3298 1.0
C C33 4 0.3735 0.6419 0.9729 1.0
C C34 4 0.3771 0.6239 0.0439 1.0
C C35 4 0.4220 0.1130 0.0918 1.0
C C36 4 0.4407 0.1882 0.6479 1.0
C C37 4 0.4477 0.7384 0.9558 1.0
C C38 4 0.4527 0.7024 0.0957 1.0
C C39 4 0.4704 0.2007 0.9211 1.0
C C40 4 0.4706 0.7222 0.3846 1.0
C C41 4 0.4736 0.1851 0.9912 1.0
C C42 4 0.4825 0.6341 0.7899 1.0
N N43 4 0.4002 0.0977 0.0211 1.0
N N44 4 0.4602 0.0466 0.7397 1.0
O O45 4 0.1961 0.0745 0.6292 1.0
O O46 4 0.2073 0.2197 0.5551 1.0
O O47 4 0.2488 0.5452 0.4034 1.0
O O48 4 0.3301 0.6663 0.7476 1.0
O O49 4 0.3681 0.0514 0.1305 1.0
]
|
[0.24,0.292,0.168,0.571,0.211,0.275,0.314,0.29,0.451,0.181,0.401,0.424,0.228,0.16,0.384,0.271,0.426,0.359,0.509,0.206,1.0,0.616,0.407,0.34,0.333,0.322,0.308,0.299,0.29,0.262,0.251,0.239,0.228,0.22,0.213,0.206,0.19,0.188,0.188,0.181]
|
COD
|
2233505
|
C28H24Cl4N2O2Zn
|
data_[Zn2H48C56N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3846]
_cell_length_b [9.6352]
_cell_length_c [18.3480]
_cell_angle_alpha [91.8100]
_cell_angle_beta [92.5080]
_cell_angle_gamma [114.9670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH24C28N2(Cl2O)2]
_chemical_formula_sum '[Zn2 H48 C56 N4 Cl8 O4]'
_cell_volume [1340.4282]
_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 0.3415 0.5318 0.7461 1.0
H H1 2 0.0645 0.8492 0.6719 1.0
H H2 2 0.0846 0.4524 0.8910 1.0
H H3 2 0.0911 0.0117 0.2546 1.0
H H4 2 0.1017 0.6412 0.6251 1.0
H H5 2 0.1463 0.0710 0.6106 1.0
H H6 2 0.1477 0.2350 0.5198 1.0
H H7 2 0.1662 0.1454 0.8117 1.0
H H8 2 0.1784 0.7094 0.1729 1.0
H H9 2 0.1797 0.5156 0.5260 1.0
H H10 2 0.1914 0.3149 0.1088 1.0
H H11 2 0.2586 0.2545 0.2167 1.0
H H12 2 0.2591 0.6247 0.9851 1.0
H H13 2 0.2863 0.5195 0.4136 1.0
H H14 2 0.3188 0.3432 0.4834 1.0
H H15 2 0.3318 0.2922 0.5629 1.0
H H16 2 0.3556 0.5398 0.9444 1.0
H H17 2 0.3607 0.9372 0.1268 1.0
H H18 2 0.3672 0.1964 0.9230 1.0
H H19 2 0.3811 0.0809 0.3972 1.0
H H20 2 0.4039 0.6521 0.3035 1.0
H H21 2 0.4203 0.6093 0.0243 1.0
H H22 2 0.4265 0.1227 0.0309 1.0
H H23 2 0.4882 0.1242 0.7595 1.0
H H24 2 0.4953 0.0933 0.2903 1.0
C C25 2 0.0090 0.3623 0.9109 1.0
C C26 2 0.0226 0.8625 0.9211 1.0
C C27 2 0.0506 0.3249 0.9787 1.0
C C28 2 0.0585 0.0437 0.2115 1.0
C C29 2 0.0592 0.8148 0.9909 1.0
C C30 2 0.0925 0.0513 0.8289 1.0
C C31 2 0.1130 0.8546 0.6269 1.0
C C32 2 0.1336 0.7295 0.5993 1.0
C C33 2 0.1348 0.0063 0.8954 1.0
C C34 2 0.1480 0.7362 0.1279 1.0
C C35 2 0.1615 0.1866 0.1877 1.0
C C36 2 0.1616 0.9881 0.5903 1.0
C C37 2 0.2044 0.7392 0.5306 1.0
C C38 2 0.2156 0.6040 0.5000 1.0
C C39 2 0.2162 0.9148 0.0321 1.0
C C40 2 0.2315 0.9970 0.5249 1.0
C C41 2 0.2526 0.8717 0.4925 1.0
C C42 2 0.2576 0.8725 0.1000 1.0
C C43 2 0.2706 0.2609 0.5156 1.0
C C44 2 0.2790 0.6069 0.4329 1.0
C C45 2 0.2905 0.1024 0.9393 1.0
C C46 2 0.3189 0.5596 0.9909 1.0
C C47 2 0.3231 0.8696 0.4211 1.0
C C48 2 0.3252 0.0574 0.0032 1.0
C C49 2 0.3342 0.7386 0.3914 1.0
C C50 2 0.4010 0.7407 0.3237 1.0
C C51 2 0.4544 0.0034 0.3153 1.0
C C52 2 0.4640 0.8740 0.2854 1.0
N N53 2 0.1219 0.2271 0.1233 1.0
N N54 2 0.3863 0.9990 0.3799 1.0
Cl Cl55 2 0.0992 0.3349 0.6952 1.0
Cl Cl56 2 0.2959 0.7185 0.8077 1.0
Cl Cl57 2 0.4662 0.3566 0.3431 1.0
Cl Cl58 2 0.4968 0.4462 0.8259 1.0
O O59 2 0.2012 0.4167 0.0191 1.0
O O60 2 0.2911 0.1282 0.4863 1.0
]
|
[0.283,0.215,0.206,0.442,0.205,0.433,0.514,0.151,0.583,0.417,0.297,0.567,0.484,0.476,0.488,0.581,0.389,0.582,0.561,0.16,1.0,0.476,0.417,0.359,0.337,0.314,0.302,0.283,0.247,0.245,0.23,0.217,0.206,0.192,0.181,0.173,0.168,0.168,0.165,0.159]
|
COD
|
2010503
|
C17H21BrO8
|
data_[H42C34Br2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.7280]
_cell_length_b [8.4140]
_cell_length_c [11.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C17BrO8]
_chemical_formula_sum '[H42 C34 Br2 O16]'
_cell_volume [954.8095]
_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 0.0150 0.7699 0.1231 1.0
H H1 2 0.0452 0.9527 0.8366 1.0
H H2 2 0.0886 0.2771 0.2639 1.0
H H3 2 0.1337 0.8981 0.7343 1.0
H H4 2 0.1497 0.2595 0.0099 1.0
H H5 2 0.1687 0.5789 0.4583 1.0
H H6 2 0.2057 0.9703 0.8450 1.0
H H7 2 0.2198 0.3591 0.6217 1.0
H H8 2 0.2360 0.2497 0.8995 1.0
H H9 2 0.2373 0.2293 0.5270 1.0
H H10 2 0.2457 0.0786 0.3054 1.0
H H11 2 0.2475 0.8874 0.4757 1.0
H H12 2 0.2514 0.6660 0.0910 1.0
H H13 2 0.2813 0.1924 0.6548 1.0
H H14 2 0.3051 0.3091 0.0153 1.0
H H15 2 0.3375 0.9449 0.0624 0.901
H H16 2 0.3680 0.6052 0.7840 1.0
H H17 2 0.4256 0.5002 0.2583 0.099
H H18 2 0.4314 0.8191 0.0046 0.901
H H19 2 0.4489 0.4668 0.1284 0.099
H H20 2 0.4520 0.5173 0.6912 1.0
H H21 2 0.4591 0.0915 0.8048 0.099
H H22 2 0.4775 0.8946 0.1228 0.901
H H23 2 0.4966 0.6874 0.7331 1.0
C C24 2 0.0210 0.7530 0.4366 1.0
C C25 2 0.0291 0.8721 0.1517 1.0
C C26 2 0.0426 0.6443 0.8325 1.0
C C27 2 0.0652 0.4888 0.8743 1.0
C C28 2 0.0733 0.1753 0.2351 1.0
C C29 2 0.1307 0.9056 0.8163 1.0
C C30 2 0.1459 0.9051 0.2204 1.0
C C31 2 0.1590 0.6763 0.4127 1.0
C C32 2 0.1671 0.0559 0.2605 1.0
C C33 2 0.2159 0.2473 0.6055 1.0
C C34 2 0.2217 0.3085 0.9685 1.0
C C35 2 0.2470 0.7699 0.2491 1.0
C C36 2 0.2813 0.7876 0.4439 1.0
C C37 2 0.3205 0.7119 0.1446 1.0
C C38 2 0.3881 0.7134 0.5266 1.0
C C39 2 0.4196 0.6188 0.7163 1.0
C C40 2 0.4002 0.8583 0.0763 0.901
Br Br41 2 0.4002 0.8583 0.0763 0.099
Br Br42 2 0.4507 0.5461 0.1871 0.901
C C43 2 0.4507 0.5461 0.1871 0.099
O O44 2 0.0066 0.8537 0.5074 1.0
O O45 2 0.0803 0.1891 0.6251 1.0
O O46 2 0.1420 0.7514 0.8648 1.0
O O47 2 0.1755 0.6382 0.2967 1.0
O O48 2 0.1838 0.4675 0.9401 1.0
O O49 2 0.3313 0.6899 0.6256 1.0
O O50 2 0.3432 0.8171 0.3372 1.0
O O51 2 0.4967 0.1832 0.4926 1.0
]
|
[0.348,0.232,0.226,0.29,0.226,0.232,0.254,0.155,0.217,0.155,0.223,0.354,0.27,0.259,0.532,0.529,0.342,0.394,0.174,0.305,1.0,0.601,0.568,0.423,0.414,0.387,0.363,0.36,0.356,0.355,0.313,0.293,0.284,0.273,0.273,0.257,0.249,0.238,0.236,0.235]
|
COD
|
2219007
|
C28H24Cl4Cu2N4O2
|
data_[Cu4H48C56N8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9703]
_cell_length_b [9.0119]
_cell_length_c [16.5018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C14N2Cl2O]
_chemical_formula_sum '[Cu4 H48 C56 N8 Cl8 O4]'
_cell_volume [1474.4807]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4065 0.5789 0.5560 1.0
H H1 4 0.0267 0.0463 0.1439 1.0
H H2 4 0.1547 0.5702 0.4542 1.0
H H3 4 0.1642 0.6415 0.1538 1.0
H H4 4 0.1814 0.7021 0.6147 1.0
H H5 4 0.1859 0.0684 0.5648 1.0
H H6 4 0.1995 0.1856 0.7159 1.0
H H7 4 0.2613 0.1643 0.4474 1.0
H H8 4 0.3116 0.7010 0.7380 1.0
H H9 4 0.3796 0.6477 0.2191 1.0
H H10 4 0.3866 0.0188 0.3700 1.0
H H11 4 0.4211 0.2376 0.7520 1.0
H H12 4 0.4401 0.7205 0.9118 1.0
C C13 4 0.0565 0.5062 0.3475 1.0
C C14 4 0.0723 0.0697 0.7764 1.0
C C15 4 0.1659 0.5216 0.4057 1.0
C C16 4 0.1924 0.1313 0.7632 1.0
C C17 4 0.2278 0.7060 0.1303 1.0
C C18 4 0.2375 0.0105 0.5332 1.0
C C19 4 0.2706 0.6337 0.0556 1.0
C C20 4 0.2823 0.0673 0.4632 1.0
C C21 4 0.2926 0.0338 0.8934 1.0
C C22 4 0.3064 0.1136 0.8207 1.0
C C23 4 0.3444 0.7399 0.1951 1.0
C C24 4 0.3568 0.5184 0.9176 1.0
C C25 4 0.3882 0.6617 0.9427 1.0
C C26 4 0.4286 0.1830 0.8001 1.0
N N27 4 0.3451 0.7177 0.0106 1.0
N N28 4 0.4538 0.6791 0.6603 1.0
Cl Cl29 4 0.0635 0.5842 0.7992 1.0
Cl Cl30 4 0.2932 0.1125 0.1134 1.0
O O31 4 0.3975 0.0130 0.9482 1.0
]
|
[0.162,0.308,0.304,0.25,0.267,0.451,0.199,0.475,0.33,0.497,0.162,0.109,0.384,0.407,0.121,0.197,0.639,0.503,0.214,0.533,1.0,0.96,0.913,0.688,0.67,0.585,0.55,0.464,0.451,0.431,0.42,0.411,0.402,0.387,0.366,0.366,0.357,0.353,0.319,0.318]
|
COD
|
2022648
|
C11H14N4O3
|
data_[H28C22N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9887]
_cell_length_b [6.6098]
_cell_length_c [11.4753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C11N4O3]
_chemical_formula_sum '[H28 C22 N8 O6]'
_cell_volume [592.5207]
_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 0.0374 0.5178 0.1084 1.0
H H1 2 0.0759 0.5760 0.5911 1.0
H H2 2 0.0780 0.8507 0.9461 1.0
H H3 2 0.0785 0.9558 0.3754 1.0
H H4 2 0.1017 0.3885 0.8600 1.0
H H5 2 0.1880 0.5050 0.3140 1.0
H H6 2 0.2093 0.5788 0.9114 1.0
H H7 2 0.2536 0.4611 0.8032 1.0
H H8 2 0.2809 0.9492 0.5766 1.0
H H9 2 0.2972 0.0778 0.0312 1.0
H H10 2 0.3268 0.7670 0.5136 1.0
H H11 2 0.3981 0.0041 0.7866 1.0
H H12 2 0.4407 0.3851 0.0377 1.0
H H13 2 0.4886 0.0041 0.3806 1.0
C C14 2 0.0170 0.0832 0.3665 1.0
C C15 2 0.0178 0.3089 0.2172 1.0
C C16 2 0.1348 0.2577 0.4100 1.0
C C17 2 0.1625 0.5046 0.8402 1.0
C C18 2 0.2785 0.8179 0.2056 1.0
C C19 2 0.3629 0.1249 0.1027 1.0
C C20 2 0.3765 0.0129 0.2062 1.0
C C21 2 0.4379 0.7689 0.6829 1.0
C C22 2 0.4491 0.3093 0.1069 1.0
C C23 2 0.4538 0.8803 0.7879 1.0
C C24 2 0.4772 0.0823 0.3120 1.0
N N25 2 0.0109 0.9032 0.8852 1.0
N N26 2 0.0462 0.6330 0.7587 1.0
N N27 2 0.1233 0.3877 0.3156 1.0
N N28 2 0.3357 0.8369 0.5777 1.0
O O29 2 0.1891 0.7538 0.1092 1.0
O O30 2 0.2219 0.2816 0.5084 1.0
O O31 2 0.2878 0.7301 0.3046 1.0
]
|
[0.331,0.345,0.349,0.359,0.385,0.417,0.393,0.326,0.326,0.76,0.712,0.175,0.168,0.137,0.253,0.253,0.411,0.374,0.245,0.281,1.0,0.997,0.564,0.422,0.42,0.361,0.359,0.277,0.272,0.258,0.254,0.25,0.248,0.246,0.223,0.223,0.202,0.201,0.181,0.18]
|
COD
|
2231664
|
C13H12ClNO
|
data_[H24C26N2Cl2O2]
loop_
_atom_type_symbol
_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 [5.5842]
_cell_length_b [7.9485]
_cell_length_c [13.0230]
_cell_angle_alpha [86.8700]
_cell_angle_beta [89.1200]
_cell_angle_gamma [88.6500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C13NClO]
_chemical_formula_sum '[H24 C26 N2 Cl2 O2]'
_cell_volume [576.9592]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0064 0.7962 0.5761 1.0
H H1 2 0.0577 0.7647 0.1482 1.0
H H2 2 0.1176 0.8532 0.7334 1.0
H H3 2 0.1924 0.4182 0.1484 1.0
H H4 2 0.2058 0.9294 0.5528 1.0
H H5 2 0.2081 0.3667 0.7391 1.0
H H6 2 0.2232 0.8639 0.9039 1.0
H H7 2 0.2487 0.4639 0.5596 1.0
H H8 2 0.2966 0.4278 0.3183 1.0
H H9 2 0.3662 0.9159 0.2071 1.0
H H10 2 0.4075 0.9397 0.3814 1.0
H H11 2 0.4727 0.6953 0.5461 1.0
C C12 2 0.0518 0.2978 0.6090 1.0
C C13 2 0.0761 0.7727 0.2186 1.0
C C14 2 0.0819 0.3070 0.7143 1.0
C C15 2 0.1309 0.7967 0.4285 1.0
C C16 2 0.1590 0.8152 0.5413 1.0
C C17 2 0.2571 0.7985 0.7568 1.0
C C18 2 0.2593 0.8633 0.2533 1.0
C C19 2 0.2842 0.8760 0.3578 1.0
C C20 2 0.3206 0.8053 0.8589 1.0
C C21 2 0.3308 0.3628 0.1723 1.0
C C22 2 0.3944 0.3687 0.2737 1.0
C C23 2 0.4003 0.7110 0.6896 1.0
C C24 2 0.4753 0.2735 0.1065 1.0
N N25 2 0.3405 0.6952 0.5852 1.0
Cl Cl26 2 0.3943 0.2625 0.9792 1.0
O O27 2 0.2067 0.3735 0.5393 1.0
]
|
[0.249,0.23,0.303,0.23,0.31,0.316,0.269,0.322,0.291,0.193,0.505,0.389,0.551,0.341,0.191,0.316,0.456,0.425,0.268,0.64,1.0,0.565,0.443,0.385,0.321,0.311,0.24,0.196,0.182,0.18,0.172,0.166,0.159,0.148,0.139,0.13,0.13,0.117,0.116,0.103]
|
COD
|
2212615
|
C11H10BrN3O
|
data_[H80C88Br8N24O8]
loop_
_atom_type_symbol
_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 [9.0287]
_cell_length_b [25.6620]
_cell_length_c [10.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11BrN3O]
_chemical_formula_sum '[H80 C88 Br8 N24 O8]'
_cell_volume [2293.2373]
_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 0.0281 0.5921 0.9983 1.0
H H1 4 0.0527 0.7389 0.3807 1.0
H H2 4 0.0641 0.6789 0.1932 1.0
H H3 4 0.1185 0.5166 0.9365 1.0
H H4 4 0.1624 0.6252 0.6020 1.0
H H5 4 0.1792 0.2023 0.9935 1.0
H H6 4 0.1824 0.7244 0.5242 1.0
H H7 4 0.1898 0.0396 0.9482 1.0
H H8 4 0.2163 0.6895 0.0062 1.0
H H9 4 0.2385 0.1362 0.3276 1.0
H H10 4 0.2850 0.1136 0.8840 1.0
H H11 4 0.2961 0.5508 0.5845 1.0
H H12 4 0.3417 0.1937 0.8186 1.0
H H13 4 0.3620 0.7150 0.9850 1.0
H H14 4 0.3900 0.2230 0.5870 1.0
H H15 4 0.4281 0.6271 0.0020 1.0
H H16 4 0.4378 0.0538 0.5171 1.0
H H17 4 0.4389 0.1571 0.7622 1.0
H H18 4 0.4783 0.7359 0.7689 1.0
H H19 4 0.4942 0.6255 0.3708 1.0
C C20 4 0.0175 0.0813 0.5913 1.0
C C21 4 0.0285 0.0213 0.7611 1.0
C C22 4 0.0378 0.5364 0.8722 1.0
C C23 4 0.1399 0.1108 0.6855 1.0
C C24 4 0.1477 0.0500 0.8581 1.0
C C25 4 0.1680 0.7359 0.4347 1.0
C C26 4 0.1690 0.6729 0.2560 1.0
C C27 4 0.1954 0.6834 0.8116 1.0
C C28 4 0.1984 0.1588 0.6420 1.0
C C29 4 0.2032 0.0943 0.8193 1.0
C C30 4 0.2142 0.1943 0.0848 1.0
C C31 4 0.2430 0.6111 0.6788 1.0
C C32 4 0.2453 0.7110 0.9456 1.0
C C33 4 0.2482 0.1597 0.2658 1.0
C C34 4 0.2819 0.6351 0.8042 1.0
C C35 4 0.3231 0.5666 0.6682 1.0
C C36 4 0.3540 0.1832 0.7370 1.0
C C37 4 0.4004 0.6446 0.3530 1.0
C C38 4 0.4020 0.6122 0.9174 1.0
C C39 4 0.4070 0.2301 0.6799 1.0
C C40 4 0.4436 0.5456 0.7822 1.0
C C41 4 0.4820 0.5683 0.9064 1.0
Br Br42 4 0.0438 0.0415 0.1863 1.0
Br Br43 4 0.4460 0.5155 0.2322 1.0
N N44 4 0.1665 0.1534 0.1315 1.0
N N45 4 0.2351 0.6969 0.3742 1.0
N N46 4 0.2692 0.6395 0.2378 1.0
N N47 4 0.3191 0.2230 0.1841 1.0
N N48 4 0.3423 0.2007 0.3044 1.0
N N49 4 0.3883 0.6784 0.4392 1.0
O O50 4 0.0865 0.7009 0.7112 1.0
O O51 4 0.1248 0.1777 0.5316 1.0
]
|
[0.37,0.385,0.309,0.472,0.459,0.555,0.857,0.125,0.903,0.704,0.619,0.213,0.254,0.557,0.553,0.467,0.455,0.784,0.394,0.432,1.0,0.982,0.868,0.561,0.544,0.436,0.395,0.373,0.35,0.349,0.335,0.311,0.284,0.247,0.24,0.239,0.238,0.22,0.202,0.199]
|
COD
|
2019787
|
C24H20MnN10O2
|
data_[Mn4H80C96N40O8]
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 [Aea2]
_cell_length_a [12.3790]
_cell_length_b [19.2445]
_cell_length_c [9.8987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [MnH20C24(N5O)2]
_chemical_formula_sum '[Mn4 H80 C96 N40 O8]'
_cell_volume [2358.1442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0000 0.0000 0.5460 1.0
H H1 8 0.0209 0.3842 0.8009 1.0
H H2 8 0.0340 0.1762 0.8376 1.0
H H3 8 0.0860 0.1760 0.1562 1.0
H H4 8 0.1067 0.4781 0.4148 1.0
H H5 8 0.1081 0.0283 0.0395 1.0
H H6 8 0.1273 0.4485 0.5600 1.0
H H7 8 0.1378 0.2104 0.5769 1.0
H H8 8 0.1625 0.0767 0.7916 1.0
H H9 8 0.2074 0.2506 0.9839 1.0
H H10 8 0.2142 0.3312 0.8097 1.0
C C11 8 0.0334 0.3093 0.3680 1.0
C C12 8 0.0531 0.1073 0.3010 1.0
C C13 8 0.1076 0.3930 0.2028 1.0
C C14 8 0.1171 0.1430 0.2127 1.0
C C15 8 0.1230 0.3381 0.3064 1.0
C C16 8 0.1331 0.2426 0.5072 1.0
C C17 8 0.1394 0.4872 0.5009 1.0
C C18 8 0.1995 0.0497 0.3858 1.0
C C19 8 0.2226 0.3148 0.3493 1.0
C C20 8 0.2264 0.2666 0.4523 1.0
C C21 8 0.2364 0.0854 0.7929 1.0
C C22 8 0.2419 0.4978 0.9827 1.0
N N23 8 0.0352 0.2627 0.4671 1.0
N N24 8 0.0922 0.0612 0.3864 1.0
N N25 8 0.1685 0.4665 0.0502 1.0
N N26 8 0.1973 0.4168 0.1442 1.0
N N27 8 0.2231 0.1316 0.2058 1.0
O O28 8 0.0128 0.4151 0.1821 1.0
]
|
[0.509,0.509,0.298,0.298,0.644,0.644,0.199,0.199,0.964,0.964,0.905,0.905,0.471,0.471,0.26,0.643,0.643,0.384,0.384,0.455,1.0,0.989,0.761,0.753,0.594,0.566,0.541,0.54,0.53,0.5,0.493,0.484,0.48,0.476,0.447,0.438,0.434,0.429,0.422,0.416]
|
COD
|
2219158
|
C6H6ClN3
|
data_[H24C24N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0937]
_cell_length_b [11.8560]
_cell_length_c [14.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6N3Cl]
_chemical_formula_sum '[H24 C24 N12 Cl4]'
_cell_volume [717.6684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1029 0.1529 0.4654 1.0
H H1 4 0.1041 0.6650 0.2787 1.0
H H2 4 0.1506 0.0687 0.1199 1.0
H H3 4 0.1510 0.5597 0.9261 1.0
H H4 4 0.3567 0.6825 0.7256 1.0
H H5 4 0.3816 0.5750 0.7777 1.0
C C6 4 0.0595 0.1899 0.5183 1.0
C C7 4 0.0884 0.1434 0.1098 1.0
C C8 4 0.0921 0.6349 0.9176 1.0
C C9 4 0.1527 0.1955 0.0316 1.0
C C10 4 0.1619 0.6912 0.8374 1.0
C C11 4 0.3034 0.1342 0.9624 1.0
N N12 4 0.0652 0.6998 0.3275 1.0
N N13 4 0.3183 0.6441 0.7727 1.0
N N14 4 0.4184 0.0852 0.9072 1.0
Cl Cl15 4 0.4424 0.6070 0.1725 1.0
]
|
[0.299,0.335,0.376,0.287,0.297,0.284,0.295,0.313,0.59,0.575,0.166,0.383,0.846,0.217,0.588,0.346,0.408,0.57,0.618,0.47,1.0,0.574,0.261,0.24,0.24,0.201,0.196,0.19,0.183,0.147,0.146,0.14,0.135,0.12,0.115,0.104,0.103,0.1,0.097,0.095]
|
COD
|
2225447
|
H52Na6O54V10
|
data_[Na6V10H52O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6144]
_cell_length_b [11.7260]
_cell_length_c [11.8691]
_cell_angle_alpha [92.4460]
_cell_angle_beta [113.5820]
_cell_angle_gamma [100.2740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3V5H26O27]
_chemical_formula_sum '[Na6 V10 H52 O54]'
_cell_volume [1197.0075]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0097 0.9310 0.3700 1.0
Na Na1 2 0.2051 0.5184 0.9037 1.0
Na Na2 2 0.3162 0.7965 0.0417 1.0
V V3 2 0.2263 0.2426 0.3770 1.0
V V4 2 0.3287 0.4989 0.4977 1.0
V V5 2 0.3669 0.4308 0.2521 1.0
V V6 2 0.4531 0.7562 0.6191 1.0
V V7 2 0.4792 0.6871 0.3729 1.0
H H8 2 0.0004 0.6570 0.9104 1.0
H H9 2 0.0200 0.6660 0.2412 1.0
H H10 2 0.0421 0.6050 0.6760 1.0
H H11 2 0.0550 0.6420 0.0294 1.0
H H12 2 0.0612 0.3040 0.5690 1.0
H H13 2 0.0716 0.8910 0.0442 1.0
H H14 2 0.0900 0.7090 0.4600 1.0
H H15 2 0.1120 0.5960 0.2358 1.0
H H16 2 0.1479 0.8690 0.8090 1.0
H H17 2 0.1730 0.0763 0.0610 1.0
H H18 2 0.1760 0.9150 0.1616 1.0
H H19 2 0.1780 0.6010 0.6721 1.0
H H20 2 0.1960 0.1880 0.1037 1.0
H H21 2 0.2020 0.1480 0.8930 1.0
H H22 2 0.2150 0.7829 0.7990 1.0
H H23 2 0.2380 0.9693 0.6090 1.0
H H24 2 0.2410 0.0771 0.5770 1.0
H H25 2 0.2730 0.3144 0.8130 1.0
H H26 2 0.2790 0.1180 0.8300 1.0
H H27 2 0.2870 0.8833 0.3730 1.0
H H28 2 0.2870 0.9942 0.3510 1.0
H H29 2 0.3490 0.4020 0.7774 1.0
H H30 2 0.4100 0.9741 0.8720 1.0
H H31 2 0.4590 0.6700 0.9044 1.0
H H32 2 0.4810 0.9850 0.1660 1.0
H H33 2 0.4910 0.3540 0.9790 1.0
O O34 2 0.0111 0.7337 0.4158 1.0
O O35 2 0.0344 0.6213 0.1918 1.0
O O36 2 0.0672 0.1461 0.3346 1.0
O O37 2 0.0800 0.6470 0.9696 1.0
O O38 2 0.1370 0.6132 0.7211 1.0
O O39 2 0.1589 0.1415 0.0382 1.0
O O40 2 0.1663 0.9162 0.0883 1.0
O O41 2 0.1720 0.3845 0.4443 1.0
O O42 2 0.1810 0.0160 0.5773 1.0
O O43 2 0.1962 0.3218 0.2391 1.0
O O44 2 0.2009 0.1446 0.8221 1.0
O O45 2 0.2305 0.9271 0.3328 1.0
O O46 2 0.2313 0.8459 0.8427 1.0
O O47 2 0.2716 0.6124 0.5496 1.0
O O48 2 0.3050 0.5487 0.3409 1.0
O O49 2 0.3095 0.4728 0.1164 1.0
O O50 2 0.3159 0.3852 0.8310 1.0
O O51 2 0.3241 0.2266 0.5453 1.0
O O52 2 0.3515 0.1603 0.3406 1.0
O O53 2 0.3685 0.8479 0.6575 1.0
O O54 2 0.3944 0.7716 0.4512 1.0
O O55 2 0.4221 0.7300 0.2379 1.0
O O56 2 0.4360 0.4499 0.6566 1.0
O O57 2 0.4361 0.6675 0.9653 1.0
O O58 2 0.4514 0.3895 0.4477 1.0
O O59 2 0.4707 0.0360 0.8740 1.0
O O60 2 0.4785 0.3238 0.2423 1.0
]
|
[0.476,0.518,0.506,0.384,0.558,0.639,0.481,0.463,0.68,0.348,0.453,0.394,0.325,0.575,0.594,0.554,0.502,0.74,0.654,0.637,1.0,0.891,0.781,0.732,0.722,0.62,0.616,0.531,0.518,0.477,0.457,0.405,0.391,0.338,0.338,0.325,0.324,0.322,0.319,0.316]
|
COD
|
2231616
|
C21H19ClF3N3O2
|
data_[H76C84N12Cl4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.9400]
_cell_length_b [12.6020]
_cell_length_c [20.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C21N3ClO2F3]
_chemical_formula_sum '[H76 C84 N12 Cl4 O8 F12]'
_cell_volume [2024.5116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0082 0.6604 0.9405 1.0
H H1 4 0.0171 0.8080 0.3193 1.0
H H2 4 0.0292 0.3913 0.0970 1.0
H H3 4 0.0374 0.8124 0.2422 1.0
H H4 4 0.0424 0.1157 0.8397 1.0
H H5 4 0.0447 0.4842 0.0014 1.0
H H6 4 0.0694 0.9952 0.9938 1.0
H H7 4 0.0738 0.9667 0.1865 1.0
H H8 4 0.0763 0.0772 0.2222 1.0
H H9 4 0.1242 0.2851 0.8138 1.0
H H10 4 0.1442 0.9511 0.7538 1.0
H H11 4 0.1465 0.0625 0.7193 1.0
H H12 4 0.1481 0.1508 0.3088 1.0
H H13 4 0.1595 0.9589 0.6767 1.0
H H14 4 0.2266 0.3892 0.2678 1.0
H H15 4 0.2299 0.6659 0.4997 1.0
H H16 4 0.2430 0.3942 0.8920 1.0
H H17 4 0.2431 0.2823 0.2287 1.0
H H18 4 0.2465 0.3907 0.1907 1.0
C C19 4 0.0012 0.9626 0.4032 1.0
C C20 4 0.0088 0.5183 0.0396 1.0
C C21 4 0.0107 0.3487 0.2199 1.0
C C22 4 0.0249 0.1911 0.5198 1.0
C C23 4 0.0343 0.1269 0.4631 1.0
C C24 4 0.0571 0.0104 0.3433 1.0
C C25 4 0.0629 0.2973 0.5187 1.0
C C26 4 0.0636 0.3615 0.5800 1.0
C C27 4 0.0874 0.1592 0.8724 1.0
C C28 4 0.0900 0.1723 0.4043 1.0
C C29 4 0.1033 0.1214 0.9365 1.0
C C30 4 0.1056 0.1173 0.3462 1.0
C C31 4 0.1134 0.3443 0.4566 1.0
C C32 4 0.1199 0.0053 0.2238 1.0
C C33 4 0.1226 0.3074 0.6421 1.0
C C34 4 0.1377 0.2606 0.8568 1.0
C C35 4 0.1722 0.1886 0.9833 1.0
C C36 4 0.1902 0.9915 0.7179 1.0
C C37 4 0.1987 0.3531 0.2274 1.0
C C38 4 0.2075 0.3263 0.9034 1.0
C C39 4 0.2242 0.2903 0.9674 1.0
N N40 4 0.0139 0.4567 0.5927 1.0
N N41 4 0.0552 0.0183 0.9542 1.0
N N42 4 0.0641 0.9546 0.2854 1.0
Cl Cl43 4 0.1950 0.1451 0.0645 1.0
O O44 4 0.1292 0.2789 0.4026 1.0
O O45 4 0.1471 0.4370 0.4470 1.0
F F46 4 0.0009 0.7511 0.8287 1.0
F F47 4 0.1799 0.3736 0.6881 1.0
F F48 4 0.2465 0.2371 0.6310 1.0
]
|
[0.261,0.279,0.279,0.306,0.205,0.265,0.265,0.205,0.097,0.125,0.389,0.481,0.481,0.327,0.285,0.327,0.285,0.478,0.295,0.214,1.0,0.373,0.361,0.33,0.234,0.229,0.229,0.22,0.208,0.208,0.196,0.179,0.177,0.156,0.155,0.154,0.154,0.141,0.131,0.127]
|
COD
|
2201495
|
C30H22O6S
|
data_[H88C120S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2280]
_cell_length_b [11.7540]
_cell_length_c [18.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C30SO6]
_chemical_formula_sum '[H88 C120 S4 O24]'
_cell_volume [2536.1632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0026 0.0950 0.4639 1.0
H H1 4 0.0212 0.6329 0.6624 1.0
H H2 4 0.0693 0.6812 0.1953 1.0
H H3 4 0.0833 0.0472 0.0779 1.0
H H4 4 0.0866 0.0052 0.2630 1.0
H H5 4 0.0939 0.0998 0.7022 1.0
H H6 4 0.0942 0.6277 0.4594 1.0
H H7 4 0.1185 0.2120 0.2439 1.0
H H8 4 0.1803 0.1757 0.5030 1.0
H H9 4 0.1967 0.6313 0.3267 1.0
H H10 4 0.2110 0.5468 0.9006 1.0
H H11 4 0.2202 0.1426 0.0598 1.0
H H12 4 0.2406 0.0041 0.6962 1.0
H H13 4 0.2881 0.1181 0.2767 1.0
H H14 4 0.3398 0.2234 0.9188 1.0
H H15 4 0.3405 0.6775 0.4640 1.0
H H16 4 0.3484 0.6330 0.7600 1.0
H H17 4 0.3856 0.0933 0.4705 1.0
H H18 4 0.4096 0.0713 0.0079 1.0
H H19 4 0.4122 0.0957 0.7290 1.0
H H20 4 0.4728 0.6000 0.3541 1.0
H H21 4 0.4972 0.5638 0.8934 1.0
C C22 4 0.0185 0.1675 0.4866 1.0
C C23 4 0.0398 0.6670 0.4679 1.0
C C24 4 0.0649 0.7253 0.0037 1.0
C C25 4 0.0667 0.1196 0.0548 1.0
C C26 4 0.0693 0.6532 0.7168 1.0
C C27 4 0.0994 0.7365 0.2360 1.0
C C28 4 0.1088 0.5702 0.7767 1.0
C C29 4 0.1249 0.2155 0.5100 1.0
C C30 4 0.1489 0.1763 0.0443 1.0
C C31 4 0.1631 0.1368 0.7161 1.0
C C32 4 0.1735 0.7067 0.3145 1.0
C C33 4 0.1763 0.6685 0.0273 1.0
C C34 4 0.1779 0.2499 0.7408 1.0
C C35 4 0.1838 0.6014 0.8593 1.0
C C36 4 0.2155 0.7130 0.8774 1.0
C C37 4 0.2504 0.0800 0.7123 1.0
C C38 4 0.2779 0.7341 0.0325 1.0
C C39 4 0.2792 0.1940 0.2608 1.0
C C40 4 0.2976 0.7468 0.4613 1.0
C C41 4 0.3533 0.1346 0.7321 1.0
C C42 4 0.3687 0.2487 0.7569 1.0
C C43 4 0.3865 0.2355 0.9747 1.0
C C44 4 0.3932 0.7034 0.7715 1.0
C C45 4 0.4147 0.1553 0.5057 1.0
C C46 4 0.4169 0.7422 0.7050 1.0
C C47 4 0.4289 0.1450 0.0281 1.0
C C48 4 0.4710 0.7266 0.8579 1.0
C C49 4 0.4764 0.1891 0.2787 1.0
C C50 4 0.4844 0.1380 0.5872 1.0
C C51 4 0.4992 0.1621 0.1106 1.0
S S52 4 0.3484 0.6591 0.6123 1.0
O O53 4 0.1911 0.5671 0.0424 1.0
O O54 4 0.2596 0.5918 0.6147 1.0
O O55 4 0.3329 0.7020 0.2185 1.0
O O56 4 0.3611 0.6700 0.0232 1.0
O O57 4 0.4373 0.6069 0.6007 1.0
O O58 4 0.4847 0.0857 0.2830 1.0
]
|
[0.153,0.299,0.242,0.419,0.279,0.147,0.319,0.321,0.494,0.332,0.438,0.256,0.376,0.113,0.493,0.429,0.245,0.414,0.375,0.464,1.0,0.512,0.447,0.365,0.317,0.199,0.175,0.169,0.167,0.151,0.138,0.136,0.134,0.127,0.103,0.102,0.101,0.1,0.099,0.098]
|
COD
|
2233806
|
C14H12N2O2
|
data_[H48C56N8O8]
loop_
_atom_type_symbol
_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 [4.1558]
_cell_length_b [25.7790]
_cell_length_c [11.2213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NO]
_chemical_formula_sum '[H48 C56 N8 O8]'
_cell_volume [1194.1419]
_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 0.0518 0.5388 0.9324 1.0
H H1 4 0.0541 0.5659 0.5265 1.0
H H2 4 0.0870 0.7194 0.2201 1.0
H H3 4 0.1300 0.6261 0.3040 1.0
H H4 4 0.1575 0.1145 0.6526 1.0
H H5 4 0.1896 0.6975 0.7854 1.0
H H6 4 0.2835 0.0078 0.1142 1.0
H H7 4 0.3247 0.2446 0.9168 1.0
H H8 4 0.3663 0.0372 0.4256 1.0
H H9 4 0.4165 0.1116 0.0126 1.0
H H10 4 0.4568 0.5474 0.1877 1.0
H H11 4 0.4781 0.6843 0.9715 1.0
C C12 4 0.0533 0.5606 0.6085 1.0
C C13 4 0.0539 0.5442 0.8506 1.0
C C14 4 0.0758 0.0894 0.7005 1.0
C C15 4 0.0845 0.0975 0.8227 1.0
C C16 4 0.1385 0.0914 0.3147 1.0
C C17 4 0.1870 0.5067 0.7826 1.0
C C18 4 0.1887 0.5163 0.6612 1.0
C C19 4 0.2083 0.7246 0.2941 1.0
C C20 4 0.2664 0.7255 0.8327 1.0
C C21 4 0.3321 0.0423 0.3394 1.0
C C22 4 0.3776 0.1435 0.9749 1.0
C C23 4 0.4395 0.7177 0.9422 1.0
C C24 4 0.4438 0.2400 0.9915 1.0
C C25 4 0.4946 0.6908 0.4632 1.0
N N26 4 0.2167 0.1448 0.8721 1.0
N N27 4 0.3168 0.6829 0.3573 1.0
O O28 4 0.0141 0.5941 0.2943 1.0
O O29 4 0.1260 0.1248 0.3876 1.0
]
|
[0.251,0.315,0.34,0.277,0.381,0.192,0.285,0.456,0.629,0.23,0.076,0.859,0.292,0.257,0.583,0.239,0.976,0.54,0.458,0.269,1.0,0.267,0.238,0.197,0.162,0.142,0.127,0.093,0.088,0.087,0.085,0.08,0.08,0.079,0.079,0.077,0.07,0.063,0.06,0.059]
|
COD
|
2011982
|
C22H20N2O2S
|
data_[H80C88S4N8O8]
loop_
_atom_type_symbol
_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 [8.3162]
_cell_length_b [11.2384]
_cell_length_c [20.4080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C22S(NO)2]
_chemical_formula_sum '[H80 C88 S4 N8 O8]'
_cell_volume [1907.3476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0055 0.8160 0.8929 1.0
H H1 4 0.0101 0.2411 0.6716 1.0
H H2 4 0.0320 0.7742 0.4066 1.0
H H3 4 0.0449 0.2851 0.9844 1.0
H H4 4 0.0749 0.5627 0.1496 1.0
H H5 4 0.0828 0.9463 0.6326 1.0
H H6 4 0.0868 0.2073 0.3924 1.0
H H7 4 0.0876 0.2498 0.5023 1.0
H H8 4 0.0970 0.5218 0.6978 1.0
H H9 4 0.1098 0.9328 0.0986 1.0
H H10 4 0.1352 0.2243 0.6148 1.0
H H11 4 0.1516 0.8475 0.2772 1.0
H H12 4 0.1587 0.1242 0.9345 1.0
H H13 4 0.1680 0.9966 0.7744 1.0
H H14 4 0.1897 0.7060 0.6641 1.0
H H15 4 0.1984 0.9505 0.9909 1.0
H H16 4 0.2016 0.4058 0.3841 1.0
H H17 4 0.2063 0.6387 0.8216 1.0
H H18 4 0.2431 0.4965 0.9704 1.0
H H19 4 0.2452 0.4602 0.0807 1.0
C C20 4 0.0107 0.4117 0.8512 1.0
C C21 4 0.0115 0.2080 0.0725 1.0
C C22 4 0.0197 0.1646 0.4203 1.0
C C23 4 0.0209 0.1900 0.4865 1.0
C C24 4 0.0245 0.2402 0.6249 1.0
C C25 4 0.0252 0.2905 0.8290 1.0
C C26 4 0.0267 0.5860 0.6955 1.0
C C27 4 0.0293 0.1016 0.1058 1.0
C C28 4 0.0592 0.2148 0.0077 1.0
C C29 4 0.0764 0.5794 0.1050 1.0
C C30 4 0.0766 0.6271 0.9704 1.0
C C31 4 0.0820 0.6956 0.6751 1.0
C C32 4 0.0979 0.0042 0.0760 1.0
C C33 4 0.1269 0.1189 0.9781 1.0
C C34 4 0.1329 0.0714 0.7876 1.0
C C35 4 0.1489 0.0146 0.0115 1.0
C C36 4 0.1523 0.4667 0.8450 1.0
C C37 4 0.1757 0.5403 0.9976 1.0
C C38 4 0.1764 0.5178 0.0638 1.0
C C39 4 0.1859 0.2736 0.8103 1.0
C C40 4 0.1955 0.5931 0.8618 1.0
C C41 4 0.2417 0.1635 0.7894 1.0
S S42 4 0.0383 0.5919 0.3127 1.0
N N43 4 0.0749 0.6488 0.9033 1.0
N N44 4 0.2355 0.6153 0.3177 1.0
O O45 4 0.0188 0.4727 0.2910 1.0
O O46 4 0.0264 0.1879 0.2245 1.0
]
|
[0.212,0.237,0.257,0.242,0.169,0.13,0.227,0.493,0.291,0.284,0.27,0.284,0.3,0.3,0.372,0.372,0.362,0.312,0.312,0.483,1.0,0.785,0.508,0.381,0.306,0.285,0.222,0.21,0.209,0.2,0.199,0.194,0.169,0.168,0.138,0.136,0.133,0.115,0.114,0.099]
|
COD
|
2235867
|
C14H12O8S4
|
data_[H12C14S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8666]
_cell_length_b [7.8783]
_cell_length_c [8.4335]
_cell_angle_alpha [100.2210]
_cell_angle_beta [99.2550]
_cell_angle_gamma [99.3280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7(SO2)2]
_chemical_formula_sum '[H12 C14 S4 O8]'
_cell_volume [434.5257]
_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 0.0006 0.8996 0.1353 1.0
H H1 2 0.0160 0.1440 0.6925 1.0
H H2 2 0.0939 0.9806 0.7416 1.0
H H3 2 0.2089 0.2609 0.4730 1.0
H H4 2 0.3452 0.1195 0.4728 1.0
H H5 2 0.4210 0.3054 0.5892 1.0
C C6 2 0.0779 0.5425 0.9743 1.0
C C7 2 0.0800 0.0990 0.7816 1.0
C C8 2 0.3161 0.6761 0.8014 1.0
C C9 2 0.3448 0.2427 0.4835 1.0
C C10 2 0.3712 0.1745 0.9905 1.0
C C11 2 0.3832 0.7250 0.6530 1.0
C C12 2 0.4249 0.7118 0.9546 1.0
S S13 2 0.0659 0.5672 0.7693 1.0
S S14 2 0.3098 0.6380 0.1066 1.0
O O15 2 0.2780 0.2084 0.8512 1.0
O O16 2 0.2791 0.7803 0.5536 1.0
O O17 2 0.3037 0.0639 0.0592 1.0
O O18 2 0.4346 0.3069 0.3558 1.0
]
|
[0.273,0.31,0.452,0.488,0.299,0.486,0.586,0.31,0.63,0.316,0.938,0.309,0.405,0.48,0.347,0.425,0.759,0.886,0.62,0.728,1.0,0.453,0.325,0.315,0.304,0.299,0.264,0.229,0.224,0.213,0.207,0.205,0.2,0.182,0.18,0.179,0.177,0.177,0.172,0.149]
|
COD
|
2214043
|
C21H21ClN2O2
|
data_[H42C42N4Cl2O4]
loop_
_atom_type_symbol
_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 [6.6835]
_cell_length_b [12.3218]
_cell_length_c [12.6783]
_cell_angle_alpha [105.7140]
_cell_angle_beta [102.7140]
_cell_angle_gamma [96.0030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21N2ClO2]
_chemical_formula_sum '[H42 C42 N4 Cl2 O4]'
_cell_volume [965.3238]
_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 0.0201 0.8792 0.0867 1.0
H H1 2 0.0570 0.2511 0.9330 1.0
H H2 2 0.0774 0.2031 0.0368 1.0
H H3 2 0.0962 0.3878 0.1063 1.0
H H4 2 0.1097 0.5621 0.2324 1.0
H H5 2 0.1396 0.1232 0.2037 1.0
H H6 2 0.1483 0.2699 0.7392 1.0
H H7 2 0.1617 0.6788 0.6437 1.0
H H8 2 0.1697 0.0329 0.4836 1.0
H H9 2 0.2517 0.8617 0.9111 1.0
H H10 2 0.2867 0.7292 0.1725 1.0
H H11 2 0.3187 0.9444 0.0358 1.0
H H12 2 0.3256 0.3220 0.6951 1.0
H H13 2 0.3497 0.4729 0.4113 1.0
H H14 2 0.3622 0.8604 0.1966 1.0
H H15 2 0.4680 0.8635 0.9913 1.0
H H16 2 0.4781 0.2203 0.2764 1.0
H H17 2 0.4810 0.3354 0.0373 1.0
H H18 2 0.4902 0.7713 0.1422 1.0
H H19 2 0.4947 0.8669 0.4412 1.0
H H20 2 0.4949 0.5084 0.1636 1.0
C C21 2 0.0071 0.8031 0.0371 1.0
C C22 2 0.0193 0.4834 0.8071 1.0
C C23 2 0.0277 0.5887 0.8832 1.0
C C24 2 0.0592 0.3474 0.5074 1.0
C C25 2 0.1226 0.0709 0.3376 1.0
C C26 2 0.1270 0.6908 0.5731 1.0
C C27 2 0.1879 0.3287 0.7064 1.0
C C28 2 0.1974 0.4442 0.7882 1.0
C C29 2 0.2125 0.6600 0.9439 1.0
C C30 2 0.2138 0.1251 0.2756 1.0
C C31 2 0.2253 0.7780 0.0281 1.0
C C32 2 0.2311 0.0718 0.4422 1.0
C C33 2 0.2526 0.4140 0.5056 1.0
C C34 2 0.2543 0.7518 0.5269 1.0
C C35 2 0.3251 0.8704 0.9879 1.0
C C36 2 0.3529 0.7854 0.1457 1.0
C C37 2 0.3814 0.5149 0.8477 1.0
C C38 2 0.3897 0.6194 0.9236 1.0
C C39 2 0.4169 0.1832 0.3194 1.0
C C40 2 0.4330 0.1310 0.4865 1.0
C C41 2 0.4701 0.8130 0.5744 1.0
N N42 2 0.0407 0.3088 0.5965 1.0
N N43 2 0.1503 0.7513 0.4229 1.0
Cl Cl44 2 0.1348 0.0003 0.7166 1.0
O O45 2 0.2374 0.4381 0.4103 1.0
O O46 2 0.4087 0.4434 0.5844 1.0
]
|
[0.297,0.273,0.198,0.274,0.188,0.222,0.341,0.239,0.287,0.203,0.579,0.299,0.242,0.611,0.327,0.167,0.177,0.243,0.291,0.274,1.0,0.793,0.667,0.312,0.236,0.205,0.201,0.197,0.173,0.166,0.159,0.153,0.139,0.125,0.123,0.121,0.12,0.117,0.116,0.113]
|
COD
|
4519451
|
C12H20Cl2N2O3
|
data_[H80C48N8Cl8O12]
loop_
_atom_type_symbol
_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 [9.0643]
_cell_length_b [16.0149]
_cell_length_c [11.2228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C12N2Cl2O3]
_chemical_formula_sum '[H80 C48 N8 Cl8 O12]'
_cell_volume [1541.7517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0275 0.5572 0.1284 1.0
H H1 4 0.0647 0.1912 0.8393 1.0
H H2 4 0.1160 0.6980 0.4483 1.0
H H3 4 0.1310 0.6178 0.4493 1.0
H H4 4 0.1767 0.1417 0.1698 1.0
H H5 4 0.1877 0.5228 0.8853 1.0
H H6 4 0.1980 0.7139 0.7927 1.0
H H7 4 0.2287 0.6330 0.1613 1.0
H H8 4 0.2350 0.6566 0.7073 1.0
H H9 4 0.2510 0.1562 0.3071 1.0
H H10 4 0.2680 0.2167 0.2160 1.0
H H11 4 0.2890 0.0243 0.1316 1.0
H H12 4 0.2896 0.1199 0.8595 1.0
H H13 4 0.3001 0.6370 0.8420 1.0
H H14 4 0.3060 0.1787 0.5659 1.0
H H15 4 0.3890 0.6822 0.4925 1.0
H H16 4 0.4180 0.1300 0.5590 1.0
H H17 4 0.4542 0.7024 0.1744 1.0
H H18 4 0.4881 0.2258 0.0127 1.0
H H19 4 0.4939 0.0547 0.8624 1.0
C C20 4 0.0418 0.5077 0.1736 1.0
C C21 4 0.0624 0.1409 0.7977 1.0
C C22 4 0.0891 0.5390 0.8356 1.0
C C23 4 0.1887 0.0206 0.7476 1.0
C C24 4 0.1968 0.0967 0.8092 1.0
C C25 4 0.2189 0.6600 0.7823 1.0
C C26 4 0.2603 0.1619 0.2300 1.0
C C27 4 0.3227 0.6076 0.2048 1.0
C C28 4 0.3316 0.5287 0.2590 1.0
C C29 4 0.3896 0.0424 0.1722 1.0
C C30 4 0.4569 0.6504 0.2113 1.0
C C31 4 0.4794 0.0030 0.8230 1.0
N N32 4 0.0769 0.6117 0.7734 1.0
N N33 4 0.4025 0.1172 0.2286 1.0
Cl Cl34 4 0.0337 0.1975 0.4933 1.0
Cl Cl35 2 0.0000 0.0000 0.0000 1.0
Cl Cl36 2 0.5000 0.0000 0.5000 1.0
O O37 4 0.1628 0.6603 0.4323 1.0
O O38 4 0.4004 0.1761 0.5849 1.0
O O39 4 0.4835 0.6909 0.5252 1.0
]
|
[0.534,0.556,0.605,0.76,0.462,0.534,0.657,0.463,0.435,0.598,0.712,0.675,0.699,0.494,0.677,0.468,0.632,0.913,0.801,0.995,1.0,0.699,0.585,0.524,0.473,0.457,0.45,0.399,0.398,0.376,0.366,0.363,0.329,0.319,0.313,0.309,0.309,0.308,0.303,0.297]
|
COD
|
2237703
|
C12H24B2CuF8N6O12
|
data_[Cu1B2H24C12N6O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4001]
_cell_length_b [10.2719]
_cell_length_c [10.9162]
_cell_angle_alpha [110.9280]
_cell_angle_beta [104.3270]
_cell_angle_gamma [93.9370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuB2H24C12N6(O3F2)4]
_chemical_formula_sum '[Cu1 B2 H24 C12 N6 O12 F8]'
_cell_volume [639.6000]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.5000 0.5000 1.0
B B1 2 0.4841 0.8023 0.2195 1.0
H H2 2 0.1290 0.9357 0.9134 1.0
H H3 2 0.1310 0.5250 0.3780 1.0
H H4 2 0.1705 0.3378 0.0661 1.0
H H5 2 0.1780 0.6310 0.4930 1.0
H H6 2 0.1798 0.0253 0.3519 1.0
H H7 2 0.2287 0.8472 0.4306 1.0
H H8 2 0.2340 0.2890 0.4090 1.0
H H9 2 0.2414 0.3924 0.8931 1.0
H H10 2 0.3400 0.2660 0.3260 1.0
H H11 2 0.3508 0.8085 0.8000 1.0
H H12 2 0.3550 0.5250 0.7290 1.0
H H13 2 0.4750 0.4390 0.7090 1.0
C C14 2 0.1006 0.4040 0.0397 1.0
C C15 2 0.1066 0.0158 0.4127 1.0
C C16 2 0.1346 0.9090 0.4589 1.0
C C17 2 0.1425 0.4365 0.9365 1.0
C C18 2 0.2802 0.9624 0.9491 1.0
C C19 2 0.4126 0.8865 0.8816 1.0
N N20 2 0.0263 0.8928 0.5452 1.0
N N21 2 0.0418 0.5324 0.8966 1.0
N N22 2 0.3678 0.0764 0.0681 1.0
O O23 2 0.0475 0.7870 0.5868 1.0
O O24 2 0.0811 0.5628 0.7960 1.0
O O25 2 0.2162 0.5606 0.4493 1.0
O O26 2 0.2398 0.1492 0.1319 1.0
O O27 2 0.3542 0.3009 0.4022 1.0
O O28 2 0.4517 0.5081 0.7053 1.0
F F29 2 0.3177 0.2198 0.7089 1.0
F F30 2 0.3235 0.7182 0.2381 1.0
F F31 2 0.4718 0.9441 0.2745 1.0
F F32 2 0.4757 0.7527 0.0834 1.0
]
|
[0.503,0.528,0.393,0.493,0.557,0.38,0.44,0.374,0.688,0.423,0.437,0.41,0.432,0.664,0.59,0.436,0.38,0.574,0.58,0.503,1.0,0.895,0.823,0.765,0.76,0.699,0.689,0.669,0.66,0.659,0.657,0.641,0.622,0.621,0.593,0.591,0.589,0.584,0.582,0.557]
|
COD
|
2213702
|
C20H20Br5FeN2
|
data_[Fe2H40C40Br10N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9533]
_cell_length_b [10.3853]
_cell_length_c [15.2432]
_cell_angle_alpha [84.7810]
_cell_angle_beta [79.6450]
_cell_angle_gamma [85.5560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH20C20Br5N2]
_chemical_formula_sum '[Fe2 H40 C40 Br10 N4]'
_cell_volume [1231.0039]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1519 0.7565 0.8761 1.0
H H1 2 0.0107 0.7750 0.1622 1.0
H H2 2 0.0146 0.0680 0.7208 1.0
H H3 2 0.0274 0.9744 0.4172 1.0
H H4 2 0.0967 0.5732 0.1153 1.0
H H5 2 0.1367 0.8146 0.5105 1.0
H H6 2 0.1663 0.5018 0.5078 1.0
H H7 2 0.2104 0.4188 0.2116 1.0
H H8 2 0.2398 0.4574 0.3473 1.0
H H9 2 0.2644 0.6069 0.5422 1.0
H H10 2 0.2877 0.0430 0.0617 1.0
H H11 2 0.2962 0.1582 0.1832 1.0
H H12 2 0.3315 0.3218 0.6257 1.0
H H13 2 0.3437 0.4441 0.7443 1.0
H H14 2 0.3514 0.5326 0.4591 1.0
H H15 2 0.3699 0.0034 0.6196 1.0
H H16 2 0.3846 0.1276 0.5526 1.0
H H17 2 0.4010 0.8348 0.0594 1.0
H H18 2 0.4300 0.0708 0.2958 1.0
H H19 2 0.4495 0.9531 0.4277 1.0
H H20 2 0.4512 0.3555 0.8660 1.0
C C21 2 0.0312 0.8670 0.3157 1.0
C C22 2 0.0557 0.8919 0.3977 1.0
C C23 2 0.0573 0.7127 0.2003 1.0
C C24 2 0.0747 0.7440 0.2859 1.0
C C25 2 0.1075 0.5929 0.1723 1.0
C C26 2 0.1232 0.7949 0.4539 1.0
C C27 2 0.1451 0.6474 0.3433 1.0
C C28 2 0.1701 0.6718 0.4288 1.0
C C29 2 0.1751 0.5010 0.2300 1.0
C C30 2 0.2449 0.5689 0.4901 1.0
C C31 2 0.3373 0.0048 0.1094 1.0
C C32 2 0.3428 0.0733 0.1817 1.0
C C33 2 0.3795 0.2839 0.6739 1.0
C C34 2 0.3857 0.3580 0.7462 1.0
C C35 2 0.4047 0.8812 0.1083 1.0
C C36 2 0.4363 0.0766 0.5976 1.0
C C37 2 0.4426 0.1575 0.6731 1.0
C C38 2 0.4515 0.3059 0.8182 1.0
C C39 2 0.4800 0.8217 0.1789 1.0
C C40 2 0.4844 0.8946 0.2527 1.0
Br Br41 2 0.1011 0.3130 0.0342 1.0
Br Br42 2 0.1385 0.7398 0.7266 1.0
Br Br43 2 0.1705 0.9743 0.8962 1.0
Br Br44 2 0.3199 0.2491 0.3825 1.0
Br Br45 2 0.3898 0.6380 0.9193 1.0
N N46 2 0.1901 0.5284 0.3109 1.0
N N47 2 0.4142 0.0191 0.2496 1.0
]
|
[0.286,0.29,0.319,0.29,0.338,0.329,0.534,0.53,0.317,0.57,0.274,0.314,0.358,0.468,0.489,0.287,0.287,0.509,0.311,0.365,1.0,0.501,0.492,0.485,0.47,0.404,0.352,0.346,0.341,0.309,0.302,0.288,0.264,0.244,0.234,0.223,0.218,0.216,0.214,0.212]
|
COD
|
2223927
|
C14H14N4O2
|
data_[H28C28N8O4]
loop_
_atom_type_symbol
_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 [3.8925]
_cell_length_b [15.9640]
_cell_length_c [10.8353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2O]
_chemical_formula_sum '[H28 C28 N8 O4]'
_cell_volume [671.2644]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0665 0.7302 0.3717 1.0
H H1 4 0.0947 0.1399 0.7064 1.0
H H2 4 0.0949 0.1101 0.2405 1.0
H H3 4 0.2560 0.0696 0.9407 0.5
H H4 4 0.2975 0.5955 0.5763 0.5
H H5 4 0.3540 0.0556 0.8706 0.5
H H6 4 0.3812 0.0967 0.0024 0.5
H H7 4 0.3955 0.6096 0.5061 0.5
H H8 4 0.4108 0.6216 0.9752 1.0
H H9 4 0.4227 0.5685 0.6379 0.5
C C10 4 0.0617 0.2344 0.2041 1.0
C C11 4 0.1561 0.1632 0.2700 1.0
C C12 4 0.1571 0.1882 0.7505 1.0
C C13 4 0.3460 0.1743 0.3821 1.0
C C14 4 0.3474 0.1829 0.8638 1.0
C C15 4 0.4079 0.0250 0.4469 1.0
C C16 4 0.4561 0.1002 0.9202 1.0
N N17 4 0.4420 0.2485 0.4291 1.0
N N18 4 0.4631 0.1073 0.4595 1.0
O O19 4 0.2331 0.5096 0.8639 1.0
]
|
[0.283,0.292,0.277,0.153,0.254,0.536,0.11,0.583,0.659,0.22,0.264,0.271,0.578,0.182,0.829,0.324,0.357,0.532,0.569,0.304,1.0,0.239,0.219,0.158,0.121,0.106,0.074,0.074,0.073,0.072,0.069,0.055,0.053,0.052,0.046,0.045,0.042,0.042,0.039,0.038]
|
COD
|
2014588
|
C15H11ClCuN4
|
data_[Cu8H88C120N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5540]
_cell_length_b [15.4561]
_cell_length_c [18.4412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH11C15N4Cl]
_chemical_formula_sum '[Cu8 H88 C120 N32 Cl8]'
_cell_volume [2723.1674]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.2162 0.6249 0.8425 1.0
H H1 8 0.0001 0.6624 0.5809 1.0
H H2 8 0.0217 0.1933 0.7578 1.0
H H3 8 0.0531 0.1310 0.3524 1.0
H H4 8 0.0772 0.6914 0.4644 1.0
H H5 8 0.0773 0.1892 0.1306 1.0
H H6 8 0.0801 0.5443 0.3244 1.0
H H7 8 0.1123 0.0713 0.6544 1.0
H H8 8 0.1417 0.0390 0.2410 1.0
H H9 8 0.1703 0.6653 0.1741 1.0
H H10 8 0.2136 0.5595 0.5677 1.0
H H11 8 0.2365 0.0867 0.4478 1.0
C C12 8 0.0088 0.1344 0.7661 1.0
C C13 8 0.0129 0.6329 0.1106 1.0
C C14 8 0.0167 0.1787 0.0275 1.0
C C15 8 0.0294 0.1138 0.4625 1.0
C C16 8 0.0416 0.0046 0.8029 1.0
C C17 8 0.0638 0.1609 0.9572 1.0
C C18 8 0.0698 0.6186 0.9816 1.0
C C19 8 0.0817 0.5075 0.7335 1.0
C C20 8 0.0904 0.0821 0.6061 1.0
C C21 8 0.1081 0.1773 0.0838 1.0
C C22 8 0.1458 0.6536 0.1263 1.0
C C23 8 0.1665 0.0910 0.4827 1.0
C C24 8 0.1961 0.0750 0.5539 1.0
C C25 8 0.2119 0.6405 0.9991 1.0
C C26 8 0.2496 0.1578 0.0710 1.0
N N27 8 0.0401 0.6037 0.9108 1.0
N N28 8 0.1001 0.0855 0.8027 1.0
N N29 8 0.1030 0.5904 0.7574 1.0
N N30 8 0.1965 0.1419 0.9428 1.0
Cl Cl31 8 0.2037 0.7185 0.3194 1.0
]
|
[0.256,0.238,0.385,0.138,0.391,0.447,0.148,0.261,0.172,0.342,0.434,0.522,0.405,0.277,0.522,0.418,0.423,0.623,0.298,0.445,1.0,0.385,0.3,0.275,0.26,0.258,0.254,0.217,0.211,0.198,0.171,0.17,0.169,0.149,0.148,0.141,0.134,0.131,0.122,0.121]
|
COD
|
2217527
|
C24H21O3P
|
data_[P2H42C48O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9270]
_cell_length_b [9.3576]
_cell_length_c [14.4590]
_cell_angle_alpha [71.1570]
_cell_angle_beta [73.8260]
_cell_angle_gamma [62.8300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH21(C8O)3]
_chemical_formula_sum '[P2 H42 C48 O6]'
_cell_volume [1004.5717]
_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 0.0486 0.6018 0.7205 1.0
H H1 2 0.0129 0.5328 0.0765 1.0
H H2 2 0.0358 0.0972 0.8557 1.0
H H3 2 0.1042 0.4450 0.5688 1.0
H H4 2 0.1134 0.2179 0.0336 1.0
H H5 2 0.1811 0.0670 0.2750 1.0
H H6 2 0.1881 0.8570 0.2183 1.0
H H7 2 0.2203 0.1685 0.4719 1.0
H H8 2 0.2430 0.4599 0.4057 1.0
H H9 2 0.2510 0.5090 0.2108 1.0
H H10 2 0.2599 0.7742 0.5935 1.0
H H11 2 0.2689 0.8428 0.8712 1.0
H H12 2 0.2770 0.6312 0.8152 1.0
H H13 2 0.2793 0.0489 0.6337 1.0
H H14 2 0.3320 0.2090 0.3043 1.0
H H15 2 0.3346 0.3513 0.0905 1.0
H H16 2 0.3550 0.2979 0.6996 1.0
H H17 2 0.3593 0.0088 0.9766 1.0
H H18 2 0.3909 0.6299 0.3368 1.0
H H19 2 0.4002 0.7860 0.4305 1.0
H H20 2 0.4793 0.0476 0.8103 1.0
H H21 2 0.4914 0.3047 0.9367 1.0
C C22 2 0.0391 0.0118 0.8322 1.0
C C23 2 0.0478 0.7609 0.7651 1.0
C C24 2 0.0877 0.3824 0.9003 1.0
C C25 2 0.0897 0.0859 0.2449 1.0
C C26 2 0.0939 0.9612 0.2114 1.0
C C27 2 0.1591 0.4081 0.8006 1.0
C C28 2 0.1622 0.2342 0.9657 1.0
C C29 2 0.1639 0.5149 0.5409 1.0
C C30 2 0.1678 0.6087 0.5977 1.0
C C31 2 0.1772 0.8605 0.8417 1.0
C C32 2 0.1822 0.7349 0.8085 1.0
C C33 2 0.2465 0.5235 0.4441 1.0
C C34 2 0.2563 0.7098 0.5557 1.0
C C35 2 0.3055 0.2822 0.7673 1.0
C C36 2 0.3080 0.1104 0.9318 1.0
C C37 2 0.3342 0.6243 0.4032 1.0
C C38 2 0.3343 0.1000 0.4832 1.0
C C39 2 0.3395 0.7171 0.4588 1.0
C C40 2 0.3692 0.0288 0.5794 1.0
C C41 2 0.3795 0.1334 0.8332 1.0
C C42 2 0.4016 0.4122 0.0538 1.0
C C43 2 0.4053 0.5291 0.0919 1.0
C C44 2 0.4649 0.0715 0.4037 1.0
C C45 2 0.4954 0.3842 0.9624 1.0
O O46 2 0.1289 0.3774 0.2783 1.0
O O47 2 0.3156 0.5633 0.1817 1.0
O O48 2 0.4374 0.1374 0.3070 1.0
]
|
[0.222,0.223,0.221,0.334,0.207,0.296,0.308,0.33,0.271,0.251,0.57,0.437,0.385,0.495,0.343,0.283,0.434,0.433,0.429,0.633,1.0,0.896,0.714,0.643,0.629,0.578,0.511,0.419,0.379,0.318,0.306,0.296,0.294,0.284,0.246,0.24,0.239,0.236,0.193,0.179]
|
COD
|
2231335
|
C17H16FeN2
|
data_[Fe4H64C68N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.7988]
_cell_length_b [5.9314]
_cell_length_c [12.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [FeH16C17N2]
_chemical_formula_sum '[Fe4 H64 C68 N8]'
_cell_volume [1394.7155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0707 0.2799 0.9001 1.0
H H1 4 0.0107 0.6935 0.5774 1.0
H H2 4 0.0223 0.9374 0.2694 1.0
H H3 4 0.0228 0.9200 0.0139 1.0
H H4 4 0.0548 0.5422 0.3293 1.0
H H5 4 0.0555 0.7007 0.8165 1.0
H H6 4 0.0976 0.5524 0.0686 1.0
H H7 4 0.1076 0.0554 0.7218 1.0
H H8 4 0.1238 0.2377 0.5258 1.0
H H9 4 0.1515 0.9263 0.9602 1.0
H H10 4 0.1609 0.8818 0.5716 1.0
H H11 4 0.1667 0.1256 0.2246 1.0
H H12 4 0.1945 0.5691 0.2290 1.0
H H13 4 0.1991 0.3187 0.9956 1.0
H H14 4 0.2076 0.6457 0.4411 1.0
H H15 4 0.2113 0.7889 0.1589 1.0
H H16 4 0.2179 0.3579 0.7382 1.0
C C17 4 0.0091 0.5907 0.3063 1.0
C C18 4 0.0093 0.1873 0.7728 1.0
C C19 4 0.0351 0.2613 0.0535 1.0
C C20 4 0.0527 0.5451 0.7990 1.0
C C21 4 0.0536 0.0467 0.0177 1.0
C C22 4 0.0816 0.1830 0.7459 1.0
C C23 4 0.0952 0.3982 0.0483 1.0
C C24 4 0.1096 0.4099 0.7615 1.0
C C25 4 0.1252 0.0497 0.9883 1.0
C C26 4 0.1409 0.1409 0.4710 1.0
C C27 4 0.1518 0.2684 0.0077 1.0
C C28 4 0.1636 0.9303 0.4993 1.0
C C29 4 0.1664 0.0750 0.2967 1.0
C C30 4 0.1834 0.4737 0.7462 1.0
C C31 4 0.1901 0.7907 0.4224 1.0
C C32 4 0.1915 0.8618 0.3166 1.0
C C33 4 0.2198 0.7154 0.2288 1.0
N N34 4 0.1415 0.2176 0.3715 1.0
N N35 4 0.2037 0.6770 0.7430 1.0
]
|
[0.698,0.516,0.698,0.191,0.191,0.21,0.21,0.157,0.355,0.263,0.615,0.775,0.615,0.506,0.506,0.775,0.705,0.705,0.131,0.131,1.0,0.985,0.948,0.488,0.484,0.327,0.314,0.254,0.24,0.24,0.222,0.216,0.214,0.212,0.205,0.201,0.197,0.192,0.19,0.187]
|
COD
|
2204004
|
C33H41N6O16Tb
|
data_[Tb4H164C132N24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4505]
_cell_length_b [28.9468]
_cell_length_c [13.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbH41C33(N3O8)2]
_chemical_formula_sum '[Tb4 H164 C132 N24 O64]'
_cell_volume [3742.6349]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.3024 0.6590 0.7769 1.0
H H1 4 0.0082 0.7450 0.7389 1.0
H H2 4 0.0170 0.6053 0.2697 1.0
H H3 4 0.0184 0.6597 0.4576 1.0
H H4 4 0.0200 0.1765 0.2605 1.0
H H5 4 0.0238 0.5514 0.2604 1.0
H H6 4 0.0242 0.1408 0.4585 1.0
H H7 4 0.0296 0.5634 0.0496 1.0
H H8 4 0.0297 0.7083 0.4511 1.0
H H9 4 0.0539 0.0901 0.8224 1.0
H H10 4 0.0707 0.0871 0.7099 1.0
H H11 4 0.1312 0.0083 0.5116 1.0
H H12 4 0.1340 0.7080 0.9220 1.0
H H13 4 0.1355 0.5775 0.3309 1.0
H H14 4 0.1384 0.0187 0.1745 1.0
H H15 4 0.1746 0.6951 0.5831 1.0
H H16 4 0.1958 0.6820 0.1499 1.0
H H17 4 0.1962 0.5718 0.8327 1.0
H H18 4 0.2033 0.0975 0.7827 1.0
H H19 4 0.2214 0.2200 0.9648 1.0
H H20 4 0.2333 0.2188 0.0793 1.0
H H21 4 0.2433 0.1433 0.2811 1.0
H H22 4 0.2439 0.0737 0.9729 1.0
H H23 4 0.2512 0.5854 0.9294 1.0
H H24 4 0.2580 0.6477 0.0759 1.0
H H25 4 0.2699 0.1658 0.7823 1.0
H H26 4 0.2772 0.7111 0.9605 1.0
H H27 4 0.2893 0.6401 0.1887 1.0
H H28 4 0.2953 0.7210 0.6162 1.0
H H29 4 0.3479 0.1860 0.5298 1.0
H H30 4 0.3523 0.2427 0.0239 1.0
H H31 4 0.3626 0.6116 0.5415 1.0
H H32 4 0.3690 0.6921 0.3987 1.0
H H33 4 0.3752 0.0412 0.8570 1.0
H H34 4 0.3915 0.0314 0.3715 1.0
H H35 4 0.4046 0.6788 0.5087 1.0
H H36 4 0.4304 0.5358 0.3604 1.0
H H37 4 0.4438 0.0330 0.6507 1.0
H H38 4 0.4727 0.1851 0.0605 1.0
H H39 4 0.4741 0.0783 0.3708 1.0
H H40 4 0.4859 0.0428 0.2858 1.0
H H41 4 0.4999 0.6582 0.2408 1.0
C C42 4 0.0384 0.5771 0.3044 1.0
C C43 4 0.0562 0.0723 0.1149 1.0
C C44 4 0.0579 0.0727 0.4795 1.0
C C45 4 0.0743 0.1527 0.7600 1.0
C C46 4 0.0826 0.2423 0.2658 1.0
C C47 4 0.0898 0.1192 0.4841 1.0
C C48 4 0.0998 0.1954 0.2671 1.0
C C49 4 0.1031 0.1024 0.7696 1.0
C C50 4 0.1534 0.0395 0.5174 1.0
C C51 4 0.1739 0.2184 0.5246 1.0
C C52 4 0.2005 0.2289 0.7715 1.0
C C53 4 0.2203 0.1334 0.5270 1.0
C C54 4 0.2243 0.0152 0.0517 1.0
C C55 4 0.2334 0.1753 0.2781 1.0
C C56 4 0.2360 0.5596 0.6507 1.0
C C57 4 0.2522 0.2368 0.0230 1.0
C C58 4 0.2643 0.5320 0.5604 1.0
C C59 4 0.2674 0.0425 0.9763 1.0
C C60 4 0.2756 0.6629 0.1379 1.0
C C61 4 0.2834 0.0536 0.5642 1.0
C C62 4 0.3186 0.1008 0.5687 1.0
C C63 4 0.3380 0.5507 0.4845 1.0
C C64 4 0.3396 0.2482 0.7772 1.0
C C65 4 0.3451 0.0228 0.9069 1.0
C C66 4 0.3526 0.2039 0.2844 1.0
C C67 4 0.3795 0.5231 0.4091 1.0
C C68 4 0.3976 0.5240 0.0895 1.0
C C69 4 0.4070 0.6925 0.1367 1.0
C C70 4 0.4220 0.6253 0.4171 1.0
C C71 4 0.4316 0.6746 0.4433 1.0
C C72 4 0.4566 0.1164 0.6197 1.0
C C73 4 0.4673 0.2179 0.7658 1.0
C C74 4 0.4772 0.0461 0.3546 1.0
N N75 4 0.1387 0.0339 0.1206 1.0
N N76 4 0.1904 0.1802 0.7724 1.0
N N77 4 0.2582 0.1805 0.5274 1.0
N N78 4 0.3735 0.5980 0.4869 1.0
N N79 4 0.3832 0.0217 0.6070 1.0
N N80 4 0.4865 0.1812 0.2972 1.0
O O81 4 0.0430 0.2171 0.5239 1.0
O O82 4 0.0472 0.6681 0.7565 1.0
O O83 4 0.0544 0.1005 0.0484 1.0
O O84 4 0.0777 0.6839 0.4738 1.0
O O85 4 0.1939 0.5387 0.7228 1.0
O O86 4 0.2068 0.5979 0.8719 1.0
O O87 4 0.2246 0.7044 0.9070 1.0
O O88 4 0.2332 0.7046 0.6368 1.0
O O89 4 0.2575 0.6029 0.6523 1.0
O O90 4 0.3156 0.5457 0.0324 1.0
O O91 4 0.4135 0.7248 0.0775 1.0
O O92 4 0.4359 0.7326 0.7838 1.0
O O93 4 0.4519 0.6110 0.3367 1.0
O O94 4 0.4728 0.1774 0.8024 1.0
O O95 4 0.4832 0.6521 0.9115 1.0
O O96 4 0.4897 0.5952 0.8064 1.0
]
|
[0.171,0.293,0.136,0.498,0.948,0.316,0.159,0.159,0.227,0.628,0.377,0.596,0.712,0.793,0.743,0.714,0.486,0.176,0.592,0.198,1.0,0.859,0.787,0.713,0.622,0.57,0.57,0.526,0.511,0.509,0.498,0.49,0.453,0.452,0.441,0.435,0.408,0.404,0.402,0.399]
|
COD
|
2202829
|
C32H50O5
|
data_[H200C128O20]
loop_
_atom_type_symbol
_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 [7.7160]
_cell_length_b [14.4950]
_cell_length_c [27.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H50C32O5]
_chemical_formula_sum '[H200 C128 O20]'
_cell_volume [3078.6020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0015 0.5698 0.6118 1.0
H H1 4 0.0132 0.9507 0.3290 1.0
H H2 4 0.0178 0.2078 0.5187 1.0
H H3 4 0.0199 0.8075 0.6248 1.0
H H4 4 0.0258 0.7905 0.3001 1.0
H H5 4 0.0281 0.9794 0.1113 1.0
H H6 4 0.0284 0.1735 0.7960 1.0
H H7 4 0.0312 0.3529 0.0011 1.0
H H8 4 0.0391 0.9792 0.8149 1.0
H H9 4 0.0420 0.7316 0.5847 1.0
H H10 4 0.0443 0.6040 0.4270 1.0
H H11 4 0.0446 0.8966 0.9624 1.0
H H12 4 0.0580 0.5492 0.2600 1.0
H H13 4 0.0597 0.0741 0.0270 1.0
H H14 4 0.0690 0.0968 0.6539 1.0
H H15 4 0.0950 0.9415 0.6677 1.0
H H16 4 0.1044 0.6846 0.8180 1.0
H H17 4 0.1048 0.9430 0.0622 1.0
H H18 4 0.1089 0.9958 0.5399 1.0
H H19 4 0.1110 0.7757 0.5005 1.0
H H20 4 0.1130 0.3013 0.9182 1.0
H H21 4 0.1312 0.4692 0.8849 1.0
H H22 4 0.1380 0.4635 0.2865 1.0
H H23 4 0.1414 0.7630 0.3446 1.0
H H24 4 0.1437 0.4544 0.0687 1.0
H H25 4 0.1473 0.9426 0.3716 1.0
H H26 4 0.1495 0.8120 0.1102 1.0
H H27 4 0.1547 0.8688 0.2007 1.0
H H28 4 0.1556 0.9464 0.9220 1.0
H H29 4 0.1594 0.1323 0.5280 1.0
H H30 4 0.1597 0.5566 0.0506 1.0
H H31 4 0.1625 0.8774 0.4876 1.0
H H32 4 0.1647 0.2573 0.6911 1.0
H H33 4 0.1688 0.5629 0.3072 1.0
H H34 4 0.1729 0.5988 0.9587 1.0
H H35 4 0.1769 0.6039 0.6340 1.0
H H36 4 0.1803 0.4510 0.9394 1.0
H H37 4 0.1817 0.0111 0.3286 1.0
H H38 4 0.1835 0.2319 0.5491 1.0
H H39 4 0.1912 0.5141 0.5400 1.0
H H40 4 0.1918 0.6899 0.1618 1.0
H H41 4 0.2040 0.7727 0.9506 1.0
H H42 4 0.2057 0.7778 0.8235 1.0
H H43 4 0.2059 0.1823 0.4051 1.0
H H44 4 0.2062 0.7434 0.2916 1.0
H H45 4 0.2197 0.0199 0.1791 1.0
H H46 4 0.2198 0.5502 0.1339 1.0
H H47 4 0.2225 0.3124 0.3477 1.0
H H48 4 0.2406 0.1095 0.1478 1.0
H H49 4 0.2430 0.6045 0.9055 1.0
C C50 4 0.0064 0.7939 0.5909 1.0
C C51 4 0.0066 0.1552 0.5885 1.0
C C52 4 0.0248 0.5376 0.6838 1.0
C C53 4 0.0681 0.3889 0.6053 1.0
C C54 4 0.0690 0.0846 0.0617 1.0
C C55 4 0.0714 0.7429 0.8858 1.0
C C56 4 0.0768 0.3070 0.6266 1.0
C C57 4 0.0831 0.9643 0.5706 1.0
C C58 4 0.0837 0.8931 0.9290 1.0
C C59 4 0.0873 0.8396 0.5069 1.0
C C60 4 0.0881 0.1143 0.7999 1.0
C C61 4 0.0963 0.5526 0.6331 1.0
C C62 4 0.1007 0.1846 0.5417 1.0
C C63 4 0.1055 0.4866 0.9182 1.0
C C64 4 0.1127 0.9919 0.0861 1.0
C C65 4 0.1184 0.8600 0.5610 1.0
C C66 4 0.1340 0.9522 0.3373 1.0
C C67 4 0.1360 0.1073 0.6242 1.0
C C68 4 0.1425 0.5886 0.9250 1.0
C C69 4 0.1426 0.7855 0.3118 1.0
C C70 4 0.1559 0.5270 0.2781 1.0
C C71 4 0.1744 0.7212 0.8394 1.0
C C72 4 0.1832 0.8043 0.9201 1.0
C C73 4 0.1845 0.4643 0.7480 1.0
C C74 4 0.1892 0.4686 0.6112 1.0
C C75 4 0.1921 0.1619 0.0696 1.0
C C76 4 0.2034 0.0086 0.6088 1.0
C C77 4 0.2102 0.9496 0.6552 1.0
C C78 4 0.2129 0.2668 0.6589 1.0
C C79 4 0.2182 0.8255 0.1393 1.0
C C80 4 0.2224 0.5046 0.0631 1.0
C C81 4 0.2269 0.8780 0.3104 1.0
O O82 4 0.0819 0.4024 0.7510 1.0
O O83 4 0.1038 0.8639 0.1747 1.0
O O84 4 0.1410 0.2385 0.0794 1.0
O O85 4 0.1731 0.5336 0.7162 1.0
O O86 4 0.2135 0.0942 0.7628 1.0
]
|
[0.143,0.132,0.215,0.241,0.158,0.146,0.18,0.167,0.225,0.136,0.419,0.272,0.26,0.191,0.361,0.173,0.255,0.161,0.192,0.282,1.0,0.749,0.634,0.611,0.6,0.466,0.402,0.4,0.379,0.33,0.275,0.267,0.244,0.232,0.226,0.226,0.224,0.214,0.213,0.197]
|
COD
|
2014833
|
C16H11F12MoNS2
|
data_[Mo2H22C32S4N2F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.9180]
_cell_length_b [12.1850]
_cell_length_c [9.8090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoH11C16S2NF12]
_chemical_formula_sum '[Mo2 H22 C32 S4 N2 F24]'
_cell_volume [1023.1638]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1016 0.2500 0.1342 1.0
H H1 4 0.1050 0.5858 0.0358 1.0
H H2 4 0.1812 0.6509 0.8311 1.0
H H3 4 0.3679 0.1016 0.7763 1.0
H H4 4 0.4726 0.6096 0.1052 1.0
H H5 4 0.4898 0.6616 0.2549 1.0
H H6 2 0.0489 0.7500 0.1662 1.0
C C7 4 0.1129 0.6589 0.0112 1.0
C C8 4 0.1556 0.6951 0.8986 1.0
C C9 4 0.2096 0.1648 0.3353 1.0
C C10 4 0.2248 0.0471 0.3723 1.0
C C11 4 0.4575 0.1469 0.8161 1.0
C C12 2 0.0064 0.7500 0.5533 1.0
C C13 2 0.0826 0.7500 0.0847 1.0
C C14 2 0.1078 0.2500 0.3612 1.0
C C15 2 0.3148 0.2500 0.3118 1.0
C C16 2 0.3180 0.2500 0.9515 1.0
C C17 2 0.4862 0.2500 0.3359 1.0
S S18 4 0.2530 0.1336 0.0146 1.0
N N19 2 0.4076 0.2500 0.8649 1.0
F F20 4 0.0885 0.5052 0.3329 1.0
F F21 4 0.0979 0.6629 0.5763 1.0
F F22 4 0.2789 0.0304 0.5102 1.0
F F23 4 0.3169 0.5055 0.3107 1.0
F F24 4 0.4606 0.6639 0.7152 1.0
F F25 2 0.0713 0.2500 0.5844 1.0
F F26 2 0.4411 0.7500 0.5266 1.0
]
|
[0.209,0.346,0.282,0.132,0.58,0.346,0.424,0.14,0.311,0.385,0.224,0.455,0.244,0.265,0.908,0.176,0.39,0.355,0.364,0.415,1.0,0.885,0.746,0.722,0.665,0.639,0.625,0.57,0.542,0.522,0.507,0.5,0.5,0.49,0.479,0.468,0.465,0.444,0.441,0.423]
|
COD
|
2219129
|
C13H32O15
|
data_[H128C52O60]
loop_
_atom_type_symbol
_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 [C2]
_cell_length_a [18.2750]
_cell_length_b [7.7293]
_cell_length_c [13.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H32C13O15]
_chemical_formula_sum '[H128 C52 O60]'
_cell_volume [1946.3225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0010 0.4910 0.2240 1.0
H H1 4 0.0146 0.2745 0.4109 1.0
H H2 4 0.0161 0.2829 0.1047 1.0
H H3 4 0.0294 0.9630 0.2270 1.0
H H4 4 0.0331 0.5610 0.6924 1.0
H H5 4 0.0341 0.7750 0.2130 1.0
H H6 4 0.0459 0.0857 0.4225 1.0
H H7 4 0.0602 0.7075 0.4696 1.0
H H8 4 0.0703 0.5351 0.9807 1.0
H H9 4 0.0760 0.2139 0.3499 1.0
H H10 4 0.0769 0.8585 0.0724 1.0
H H11 4 0.0874 0.1046 0.9766 1.0
H H12 4 0.1032 0.1384 0.6179 1.0
H H13 4 0.1121 0.5547 0.8522 1.0
H H14 4 0.1134 0.4540 0.5727 1.0
H H15 4 0.1257 0.9734 0.8033 1.0
H H16 4 0.1312 0.1869 0.1525 1.0
H H17 4 0.1410 0.6348 0.4782 1.0
H H18 4 0.1436 0.2431 0.8192 1.0
H H19 4 0.1499 0.9101 0.5385 1.0
H H20 4 0.1530 0.4374 0.2531 1.0
H H21 4 0.1645 0.8610 0.2630 1.0
H H22 4 0.1684 0.6905 0.7046 1.0
H H23 4 0.1809 0.8234 0.9606 1.0
H H24 4 0.1812 0.2752 0.0169 1.0
H H25 4 0.1970 0.8747 0.0705 1.0
H H26 4 0.2119 0.2740 0.4800 1.0
H H27 4 0.2233 0.5838 0.0501 1.0
H H28 4 0.2364 0.3200 0.5850 1.0
H H29 4 0.2383 0.1108 0.3470 1.0
H H30 4 0.2385 0.8320 0.2530 1.0
H H31 4 0.2391 0.0128 0.6841 1.0
C C32 4 0.0330 0.1785 0.3776 1.0
C C33 4 0.0866 0.0571 0.6644 1.0
C C34 4 0.1024 0.6712 0.5152 1.0
C C35 4 0.1185 0.3031 0.1273 1.0
C C36 4 0.1220 0.4985 0.9838 1.0
C C37 4 0.1298 0.8225 0.5786 1.0
C C38 4 0.1308 0.3138 0.0219 1.0
C C39 4 0.1460 0.0359 0.7516 1.0
C C40 4 0.1646 0.8075 0.0236 1.0
C C41 4 0.1663 0.4371 0.1873 1.0
C C42 4 0.1718 0.6189 0.0509 1.0
C C43 4 0.1885 0.7760 0.6633 1.0
C C44 4 0.2116 0.9364 0.7225 1.0
O O45 4 0.0214 0.5800 0.7516 1.0
O O46 4 0.0230 0.1210 0.6984 1.0
O O47 4 0.0448 0.3436 0.1406 1.0
O O48 4 0.0583 0.8766 0.2100 1.0
O O49 4 0.0681 0.8957 0.6186 1.0
O O50 4 0.0804 0.2061 0.9608 1.0
O O51 4 0.0816 0.5293 0.5701 1.0
O O52 4 0.0912 0.8723 0.0195 1.0
O O53 4 0.1440 0.5051 0.8895 1.0
O O54 4 0.1553 0.6043 0.1486 1.0
O O55 4 0.1729 0.1996 0.7866 1.0
O O56 4 0.1930 0.2972 0.5382 1.0
O O57 4 0.2109 0.8894 0.2921 1.0
O O58 4 0.2403 0.3831 0.1922 1.0
O O59 4 0.2481 0.2055 0.3721 1.0
]
|
[0.486,0.291,0.799,0.262,0.583,0.321,0.445,0.661,0.407,0.159,0.572,0.415,0.58,0.395,0.604,0.489,0.921,0.204,0.764,0.839,1.0,0.973,0.965,0.943,0.826,0.786,0.778,0.704,0.614,0.613,0.612,0.611,0.581,0.541,0.529,0.527,0.513,0.503,0.48,0.479]
|
COD
|
2014924
|
C20H20BrNO2S
|
data_[H80C80S4Br4N4O8]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [7.3219]
_cell_length_b [6.3291]
_cell_length_c [40.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C20SBrNO2]
_chemical_formula_sum '[H80 C80 S4 Br4 N4 O8]'
_cell_volume [1875.0905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0050 0.2359 0.4069 1.0
H H1 4 0.0272 0.1370 0.1964 1.0
H H2 4 0.0611 0.5198 0.8676 1.0
H H3 4 0.0743 0.1693 0.4631 1.0
H H4 4 0.0809 0.1180 0.6958 1.0
H H5 4 0.0962 0.2457 0.7299 1.0
H H6 4 0.1720 0.5275 0.7753 1.0
H H7 4 0.1874 0.1744 0.8115 1.0
H H8 4 0.2049 0.6729 0.2407 1.0
H H9 4 0.2086 0.6501 0.9792 1.0
H H10 4 0.2156 0.2366 0.5837 1.0
H H11 4 0.2428 0.6658 0.8065 1.0
H H12 4 0.2443 0.1004 0.1356 1.0
H H13 4 0.2625 0.1697 0.3402 1.0
H H14 4 0.2737 0.5956 0.4404 1.0
H H15 4 0.3635 0.0394 0.2016 1.0
H H16 4 0.4294 0.0447 0.7525 1.0
H H17 4 0.4366 0.7474 0.0425 1.0
H H18 4 0.4727 0.6498 0.3165 1.0
H H19 4 0.4741 0.5867 0.0949 1.0
C C20 4 0.0259 0.2295 0.7087 1.0
C C21 4 0.0580 0.1047 0.4136 1.0
C C22 4 0.0928 0.5469 0.8903 1.0
C C23 4 0.1000 0.0661 0.4470 1.0
C C24 4 0.1701 0.6705 0.7852 1.0
C C25 4 0.1739 0.7389 0.8995 1.0
C C26 4 0.1796 0.6235 0.9564 1.0
C C27 4 0.2098 0.6038 0.3752 1.0
C C28 4 0.2178 0.7248 0.4334 1.0
C C29 4 0.2387 0.0285 0.8553 1.0
C C30 4 0.2562 0.6773 0.2628 1.0
C C31 4 0.2656 0.1253 0.0861 1.0
C C32 4 0.2779 0.1884 0.8305 1.0
C C33 4 0.2833 0.0290 0.1167 1.0
C C34 4 0.3224 0.0162 0.0588 1.0
C C35 4 0.3578 0.6715 0.6197 1.0
C C36 4 0.3956 0.5468 0.2697 1.0
C C37 4 0.3984 0.6816 0.5615 1.0
C C38 4 0.4191 0.7222 0.0925 1.0
C C39 4 0.4958 0.0307 0.1979 1.0
S S40 4 0.3750 0.7072 0.1591 1.0
Br Br41 4 0.2926 0.1474 0.0168 1.0
N N42 4 0.4642 0.1726 0.8184 1.0
O O43 4 0.2062 0.7455 0.1743 1.0
O O44 4 0.4365 0.0055 0.6540 1.0
]
|
[0.317,0.286,0.213,0.333,0.358,0.597,0.343,0.313,0.371,0.328,0.231,0.567,0.7,0.426,0.379,0.315,0.214,0.664,0.476,0.244,1.0,0.483,0.434,0.43,0.354,0.32,0.31,0.288,0.277,0.251,0.236,0.233,0.231,0.19,0.182,0.173,0.171,0.158,0.158,0.158]
|
COD
|
2213234
|
C21H32N2OS2
|
data_[H128C84S8N8O4]
loop_
_atom_type_symbol
_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 [9.8693]
_cell_length_b [11.7844]
_cell_length_c [18.0029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H32C21S2N2O]
_chemical_formula_sum '[H128 C84 S8 N8 O4]'
_cell_volume [2093.8053]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0217 0.8762 0.5564 1.0
H H1 4 0.0256 0.5904 0.3658 1.0
H H2 4 0.0384 0.1690 0.5236 1.0
H H3 4 0.0425 0.3862 0.1099 1.0
H H4 4 0.0454 0.7358 0.7429 1.0
H H5 4 0.0499 0.0717 0.4058 1.0
H H6 4 0.0503 0.9588 0.2785 1.0
H H7 4 0.0518 0.0453 0.6245 1.0
H H8 4 0.0549 0.2765 0.2202 1.0
H H9 4 0.0562 0.4765 0.9819 1.0
H H10 4 0.0582 0.6954 0.4672 1.0
H H11 4 0.0639 0.8287 0.6814 1.0
H H12 4 0.0674 0.7004 0.2019 1.0
H H13 4 0.0886 0.9023 0.9383 1.0
H H14 4 0.0939 0.2363 0.0383 1.0
H H15 4 0.1031 0.8597 0.0205 1.0
H H16 4 0.1217 0.1401 0.1437 1.0
H H17 4 0.1251 0.2476 0.6310 1.0
H H18 4 0.1401 0.9854 0.0002 1.0
H H19 4 0.1899 0.7847 0.7259 1.0
H H20 4 0.1915 0.9162 0.2494 1.0
H H21 4 0.1922 0.0005 0.5957 1.0
H H22 4 0.1936 0.1932 0.8862 1.0
H H23 4 0.1977 0.2514 0.8079 1.0
H H24 4 0.1979 0.0048 0.8510 1.0
H H25 4 0.1996 0.8932 0.4722 1.0
H H26 4 0.2126 0.4084 0.4406 1.0
H H27 4 0.2131 0.0906 0.3150 1.0
H H28 4 0.2214 0.2458 0.3790 1.0
H H29 4 0.2270 0.3855 0.6778 1.0
H H30 4 0.2272 0.7877 0.1084 1.0
H H31 4 0.2357 0.6886 0.3766 1.0
C C32 4 0.0090 0.2297 0.0651 1.0
C C33 4 0.0226 0.7346 0.3000 1.0
C C34 4 0.0271 0.1598 0.1366 1.0
C C35 4 0.0331 0.9475 0.5302 1.0
C C36 4 0.0391 0.8462 0.4067 1.0
C C37 4 0.1043 0.7637 0.7046 1.0
C C38 4 0.1057 0.0317 0.5803 1.0
C C39 4 0.1121 0.9269 0.4591 1.0
C C40 4 0.1200 0.8196 0.3366 1.0
C C41 4 0.1283 0.1429 0.5393 1.0
C C42 4 0.1382 0.9303 0.2938 1.0
C C43 4 0.1391 0.0396 0.4173 1.0
C C44 4 0.1412 0.9082 0.9830 1.0
C C45 4 0.1855 0.2361 0.5892 1.0
C C46 4 0.1857 0.5430 0.6916 1.0
C C47 4 0.2018 0.3458 0.5478 1.0
C C48 4 0.2096 0.0195 0.3420 1.0
C C49 4 0.2104 0.3408 0.4673 1.0
C C50 4 0.2120 0.1281 0.4672 1.0
C C51 4 0.2154 0.2431 0.4305 1.0
C C52 4 0.2466 0.2396 0.8534 1.0
S S53 4 0.1302 0.6548 0.6364 1.0
S S54 4 0.2072 0.5486 0.7827 1.0
N N55 4 0.2078 0.4457 0.5771 1.0
N N56 4 0.2099 0.4471 0.6539 1.0
O O57 4 0.0813 0.6691 0.2418 1.0
]
|
[0.207,0.184,0.223,0.223,0.376,0.243,0.243,0.2,0.137,0.284,0.284,0.306,0.17,0.17,0.313,0.457,0.511,0.525,0.525,0.907,1.0,0.842,0.762,0.751,0.442,0.431,0.43,0.412,0.399,0.398,0.397,0.373,0.368,0.368,0.355,0.34,0.299,0.263,0.261,0.232]
|
COD
|
2202855
|
C20H16Cl3O3P
|
data_[P4H64C80Cl12O12]
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 [P-1]
_cell_length_a [8.6828]
_cell_length_b [13.3850]
_cell_length_c [17.8678]
_cell_angle_alpha [91.5720]
_cell_angle_beta [98.9500]
_cell_angle_gamma [104.0450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH16C20(ClO)3]
_chemical_formula_sum '[P4 H64 C80 Cl12 O12]'
_cell_volume [1985.3670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2389 0.7985 0.8850 1.0
P P1 2 0.4029 0.2367 0.5303 1.0
H H2 2 0.0335 0.3666 0.1968 1.0
H H3 2 0.0353 0.5758 0.4466 1.0
H H4 2 0.0431 0.3230 0.0602 1.0
H H5 2 0.0654 0.2919 0.6045 1.0
H H6 2 0.0883 0.6010 0.5992 1.0
H H7 2 0.0911 0.4436 0.3186 1.0
H H8 2 0.0998 0.7954 0.0894 1.0
H H9 2 0.1020 0.9697 0.8844 1.0
H H10 2 0.1047 0.8970 0.5787 1.0
H H11 2 0.1089 0.8607 0.3743 1.0
H H12 2 0.1205 0.1945 0.2745 1.0
H H13 2 0.1333 0.9988 0.0897 1.0
H H14 2 0.1506 0.9287 0.7085 1.0
H H15 2 0.1849 0.2642 0.3986 1.0
H H16 2 0.2134 0.0219 0.5019 1.0
H H17 2 0.2157 0.5820 0.8912 1.0
H H18 2 0.2466 0.0749 0.2338 1.0
H H19 2 0.2770 0.4175 0.5145 1.0
H H20 2 0.2829 0.2912 0.0378 1.0
H H21 2 0.2968 0.4754 0.9810 1.0
H H22 2 0.3018 0.0872 0.7622 1.0
H H23 2 0.3275 0.1286 0.0526 1.0
H H24 2 0.3314 0.7188 0.6374 1.0
H H25 2 0.3849 0.8797 0.4022 1.0
H H26 2 0.3920 0.7971 0.7598 1.0
H H27 2 0.4022 0.2159 0.6868 1.0
H H28 2 0.4165 0.0139 0.8963 1.0
H H29 2 0.4414 0.0260 0.3173 1.0
H H30 2 0.4500 0.5438 0.0957 1.0
H H31 2 0.4777 0.5150 0.6665 1.0
H H32 2 0.4806 0.2798 0.8769 1.0
H H33 2 0.4907 0.9055 0.5593 1.0
C C34 2 0.0058 0.6053 0.6973 1.0
C C35 2 0.0251 0.9168 0.9001 1.0
C C36 2 0.0403 0.6513 0.7703 1.0
C C37 2 0.0453 0.7164 0.4078 1.0
C C38 2 0.0539 0.8199 0.9079 1.0
C C39 2 0.0620 0.2581 0.0673 1.0
C C40 2 0.0783 0.7681 0.1381 1.0
C C41 2 0.1060 0.6376 0.4391 1.0
C C42 2 0.1137 0.6316 0.6484 1.0
C C43 2 0.1160 0.0644 0.0847 1.0
C C44 2 0.1492 0.8072 0.3949 1.0
C C45 2 0.1666 0.9609 0.6004 1.0
C C46 2 0.1859 0.7246 0.7945 1.0
C C47 2 0.1931 0.9798 0.6779 1.0
C C48 2 0.1982 0.1743 0.3083 1.0
C C49 2 0.2048 0.2388 0.0532 1.0
C C50 2 0.2309 0.0359 0.5542 1.0
C C51 2 0.2315 0.1416 0.0620 1.0
C C52 2 0.2365 0.2162 0.3826 1.0
C C53 2 0.2582 0.7022 0.6708 1.0
C C54 2 0.2711 0.6493 0.4597 1.0
C C55 2 0.2734 0.6104 0.9384 1.0
C C56 2 0.2738 0.1030 0.2837 1.0
C C57 2 0.2827 0.0746 0.7098 1.0
C C58 2 0.2942 0.7489 0.7443 1.0
C C59 2 0.3081 0.7166 0.9552 1.0
C C60 2 0.3155 0.8190 0.4127 1.0
C C61 2 0.3216 0.1321 0.5863 1.0
C C62 2 0.3246 0.5465 0.9920 1.0
C C63 2 0.3303 0.5666 0.5014 1.0
C C64 2 0.3447 0.1512 0.6647 1.0
C C65 2 0.3526 0.1858 0.4328 1.0
C C66 2 0.3793 0.7416 0.4457 1.0
C C67 2 0.3899 0.0738 0.3337 1.0
C C68 2 0.4003 0.7576 0.0264 1.0
C C69 2 0.4153 0.5870 0.0605 1.0
C C70 2 0.4302 0.1145 0.4075 1.0
C C71 2 0.4306 0.8699 0.0504 1.0
C C72 2 0.4549 0.6925 0.0771 1.0
C C73 2 0.4969 0.4966 0.7192 1.0
Cl Cl74 2 0.0343 0.6334 0.1270 1.0
Cl Cl75 2 0.0872 0.1922 0.8387 1.0
Cl Cl76 2 0.2506 0.8174 0.2062 1.0
Cl Cl77 2 0.3119 0.4342 0.7458 1.0
Cl Cl78 2 0.3725 0.5867 0.2727 1.0
Cl Cl79 2 0.4125 0.3912 0.2219 1.0
O O80 2 0.2415 0.4729 0.4793 1.0
O O81 2 0.3258 0.9160 0.0355 1.0
O O82 2 0.3391 0.3271 0.5479 1.0
O O83 2 0.3631 0.8949 0.8778 1.0
O O84 2 0.4246 0.0897 0.9115 1.0
O O85 2 0.4448 0.5867 0.5523 1.0
]
|
[0.241,0.291,0.252,0.292,0.235,0.229,0.373,0.269,0.244,0.258,0.362,0.297,0.555,0.382,0.299,0.359,0.271,0.228,0.392,0.263,1.0,0.978,0.885,0.84,0.833,0.737,0.717,0.683,0.667,0.626,0.604,0.587,0.581,0.573,0.547,0.538,0.525,0.52,0.517,0.498]
|
COD
|
2221436
|
C27H28CdN2S2
|
data_[Cd4H112C108S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9220]
_cell_length_b [16.7920]
_cell_length_c [12.8620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH28C27(SN)2]
_chemical_formula_sum '[Cd4 H112 C108 S8 N8]'
_cell_volume [2574.4575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.2958 0.2500 1.0
H H1 8 0.0502 0.2848 0.8522 1.0
H H2 8 0.0512 0.0156 0.8515 1.0
H H3 8 0.0650 0.1374 0.7570 1.0
H H4 8 0.0799 0.0219 0.6579 1.0
H H5 8 0.0836 0.3133 0.9646 1.0
H H6 8 0.0898 0.4518 0.9823 1.0
H H7 8 0.1152 0.4218 0.4197 1.0
H H8 8 0.1425 0.1682 0.1322 1.0
H H9 8 0.1488 0.0879 0.9887 1.0
H H10 8 0.1716 0.2165 0.4221 1.0
H H11 8 0.1741 0.1373 0.5662 1.0
H H12 8 0.1754 0.2795 0.8909 1.0
H H13 8 0.1782 0.3621 0.7105 1.0
H H14 8 0.2056 0.4886 0.6467 1.0
C C15 8 0.0111 0.0527 0.6528 1.0
C C16 8 0.0126 0.1023 0.5556 1.0
C C17 8 0.0779 0.1621 0.0914 1.0
C C18 8 0.0822 0.1133 0.0054 1.0
C C19 8 0.1060 0.1903 0.4402 1.0
C C20 8 0.1075 0.3100 0.8939 1.0
C C21 8 0.1082 0.1426 0.5269 1.0
C C22 8 0.1120 0.4587 0.9140 1.0
C C23 8 0.1277 0.4651 0.3764 1.0
C C24 8 0.1286 0.3930 0.8527 1.0
C C25 8 0.1615 0.4522 0.2756 1.0
C C26 8 0.1646 0.4057 0.7530 1.0
C C27 8 0.1812 0.4819 0.7143 1.0
C C28 4 0.0000 0.1037 0.7500 1.0
S S29 8 0.1841 0.3551 0.2250 1.0
N N30 8 0.0143 0.2010 0.3809 1.0
]
|
[0.655,0.478,0.203,0.354,0.153,0.193,0.39,0.31,0.329,0.645,0.299,0.39,0.468,0.438,0.631,0.287,0.364,0.659,0.425,0.594,1.0,0.864,0.705,0.691,0.686,0.58,0.577,0.549,0.523,0.512,0.488,0.476,0.452,0.445,0.42,0.399,0.37,0.362,0.345,0.331]
|
COD
|
2224296
|
C5H8Ag2N4O4
|
data_[Ag16H64C40N32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.3800]
_cell_length_b [8.3243]
_cell_length_c [13.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2H8C5(NO)4]
_chemical_formula_sum '[Ag16 H64 C40 N32 O32]'
_cell_volume [1922.9072]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0602 0.1341 0.2016 1.0
Ag Ag1 8 0.2061 0.2005 0.1602 1.0
H H2 8 0.0040 0.2710 0.4760 1.0
H H3 8 0.0340 0.3480 0.4170 1.0
H H4 8 0.0410 0.3850 0.0780 1.0
H H5 8 0.1120 0.4770 0.7910 1.0
H H6 8 0.1399 0.0940 0.4670 1.0
H H7 8 0.2000 0.1860 0.6570 1.0
H H8 8 0.2180 0.3040 0.3440 1.0
H H9 8 0.2250 0.3360 0.6310 1.0
C C10 8 0.0837 0.2504 0.7126 1.0
C C11 8 0.1108 0.1845 0.8218 1.0
C C12 8 0.1374 0.0023 0.9412 1.0
C C13 8 0.1389 0.2572 0.9199 1.0
C C14 8 0.1507 0.4288 0.9527 1.0
N N15 8 0.0094 0.3080 0.0800 1.0
N N16 8 0.1102 0.0215 0.8356 1.0
N N17 8 0.1560 0.1384 0.9957 1.0
N N18 8 0.2453 0.2478 0.6735 1.0
O O19 8 0.0659 0.1605 0.6359 1.0
O O20 8 0.0814 0.4052 0.7033 1.0
O O21 8 0.1342 0.4656 0.3783 1.0
O O22 8 0.1740 0.4634 0.0475 1.0
]
|
[0.835,0.451,0.562,0.517,0.249,0.859,0.955,0.275,0.156,0.671,0.793,0.789,0.767,0.694,0.729,0.638,0.479,0.332,0.597,0.717,1.0,0.359,0.258,0.237,0.22,0.217,0.2,0.195,0.19,0.189,0.186,0.18,0.179,0.178,0.171,0.166,0.164,0.15,0.142,0.139]
|
COD
|
2211117
|
C10H6ClNO2
|
data_[H24C40N4Cl4O8]
loop_
_atom_type_symbol
_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 [3.9531]
_cell_length_b [9.3370]
_cell_length_c [25.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C10NClO2]
_chemical_formula_sum '[H24 C40 N4 Cl4 O8]'
_cell_volume [929.0016]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0090 0.6845 0.3180 1.0
H H1 4 0.2241 0.6358 0.2142 1.0
H H2 4 0.2269 0.0346 0.9717 1.0
H H3 4 0.3384 0.0451 0.4504 1.0
H H4 4 0.4127 0.5093 0.3895 1.0
H H5 4 0.4751 0.5880 0.1325 1.0
C C6 4 0.0441 0.7197 0.8100 1.0
C C7 4 0.1879 0.6867 0.7602 1.0
C C8 4 0.2567 0.7339 0.2186 1.0
C C9 4 0.2707 0.2480 0.9688 1.0
C C10 4 0.2890 0.1104 0.9508 1.0
C C11 4 0.3553 0.1384 0.4381 1.0
C C12 4 0.3895 0.6698 0.6826 1.0
C C13 4 0.3991 0.0844 0.9016 1.0
C C14 4 0.4661 0.1645 0.3884 1.0
C C15 4 0.4904 0.1971 0.8697 1.0
N N16 4 0.4018 0.5403 0.7024 1.0
Cl Cl17 4 0.1443 0.2212 0.5319 1.0
O O18 4 0.0312 0.1318 0.6589 1.0
O O19 4 0.2696 0.5492 0.7520 1.0
]
|
[0.29,0.552,0.308,0.211,0.215,0.306,0.33,0.156,0.333,0.278,0.564,0.458,0.356,0.536,0.63,0.6,0.402,0.399,0.131,0.318,1.0,0.338,0.284,0.259,0.201,0.187,0.168,0.111,0.107,0.1,0.096,0.088,0.087,0.081,0.079,0.073,0.064,0.062,0.061,0.061]
|
COD
|
2240746
|
C19H15ClN2O2
|
data_[H60C76N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2348]
_cell_length_b [12.8737]
_cell_length_c [17.7843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C19N2ClO2]
_chemical_formula_sum '[H60 C76 N8 Cl4 O8]'
_cell_volume [1656.4056]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0194 0.9017 0.0376 1.0
H H1 4 0.0281 0.8572 0.2400 1.0
H H2 4 0.0305 0.7115 0.6774 1.0
H H3 4 0.0421 0.1918 0.4190 1.0
H H4 4 0.0632 0.6020 0.8768 1.0
H H5 4 0.0725 0.3246 0.7005 1.0
H H6 4 0.0870 0.1747 0.8918 1.0
H H7 4 0.0927 0.8930 0.4786 1.0
H H8 4 0.0947 0.7387 0.5955 1.0
H H9 4 0.1316 0.0684 0.0366 1.0
H H10 4 0.1402 0.4301 0.8964 1.0
H H11 4 0.1826 0.7713 0.9786 1.0
H H12 4 0.1955 0.1162 0.2212 1.0
H H13 4 0.2165 0.0702 0.7864 1.0
H H14 4 0.2405 0.2920 0.3088 1.0
C C15 4 0.0018 0.0040 0.2023 1.0
C C16 4 0.0355 0.9467 0.7995 1.0
C C17 4 0.0360 0.6872 0.6264 1.0
C C18 4 0.0397 0.0392 0.4427 1.0
C C19 4 0.0492 0.4007 0.2874 1.0
C C20 4 0.1056 0.4897 0.6567 1.0
C C21 4 0.1075 0.1391 0.4429 1.0
C C22 4 0.1203 0.5655 0.3393 1.0
C C23 4 0.1305 0.9165 0.0136 1.0
C C24 4 0.1377 0.9606 0.4783 1.0
C C25 4 0.1447 0.5886 0.6234 1.0
C C26 4 0.1726 0.0468 0.2324 1.0
C C27 4 0.1726 0.5754 0.8573 1.0
C C28 4 0.1981 0.0158 0.0130 1.0
C C29 4 0.2000 0.0007 0.7737 1.0
C C30 4 0.2102 0.3614 0.3165 1.0
C C31 4 0.2182 0.4731 0.8688 1.0
C C32 4 0.2279 0.8389 0.9784 1.0
C C33 4 0.2434 0.5745 0.1353 1.0
N N34 4 0.1301 0.5140 0.0928 1.0
N N35 4 0.2008 0.4130 0.0861 1.0
Cl Cl36 4 0.0669 0.6952 0.3577 1.0
O O37 4 0.0203 0.8495 0.7801 1.0
O O38 4 0.2186 0.6696 0.1526 1.0
]
|
[0.272,0.272,0.153,0.32,0.32,0.303,0.303,0.228,0.228,0.289,0.235,0.347,0.347,0.49,0.49,0.471,0.335,0.222,0.563,0.458,1.0,0.99,0.723,0.318,0.316,0.316,0.314,0.282,0.281,0.206,0.188,0.176,0.175,0.16,0.159,0.143,0.143,0.127,0.124,0.104]
|
COD
|
2237398
|
C24H26O5
|
data_[H104C96O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4640]
_cell_length_b [6.7548]
_cell_length_c [25.4638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C24O5]
_chemical_formula_sum '[H104 C96 O20]'
_cell_volume [2088.0744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0658 0.5255 0.9467 1.0
H H1 4 0.0841 0.7377 0.2686 1.0
H H2 4 0.1022 0.2285 0.1951 1.0
H H3 4 0.1767 0.6682 0.0564 1.0
H H4 4 0.1808 0.5972 0.3671 1.0
H H5 4 0.2015 0.0896 0.2938 1.0
H H6 4 0.2090 0.5168 0.8909 1.0
H H7 4 0.2388 0.0314 0.1345 1.0
H H8 4 0.2785 0.6174 0.1620 1.0
H H9 4 0.2887 0.7354 0.4780 1.0
H H10 4 0.3070 0.0713 0.4984 1.0
H H11 4 0.3074 0.2005 0.7012 1.0
H H12 4 0.3187 0.0084 0.3926 1.0
H H13 4 0.3355 0.7106 0.7635 1.0
H H14 4 0.3765 0.0360 0.0562 1.0
H H15 4 0.3919 0.7366 0.4731 1.0
H H16 4 0.4007 0.7027 0.0850 1.0
H H17 4 0.4103 0.5215 0.7847 1.0
H H18 4 0.4109 0.0199 0.8375 1.0
H H19 4 0.4158 0.0761 0.4989 1.0
H H20 4 0.4371 0.6892 0.8705 1.0
H H21 4 0.4436 0.7111 0.7632 1.0
H H22 4 0.4541 0.1801 0.6287 1.0
H H23 4 0.4823 0.5117 0.6641 1.0
H H24 4 0.4829 0.0278 0.0546 1.0
H H25 4 0.4955 0.1960 0.4194 1.0
C C26 4 0.0362 0.7346 0.1422 1.0
C C27 4 0.0393 0.2423 0.9259 1.0
C C28 4 0.0657 0.0428 0.9523 1.0
C C29 4 0.0805 0.1005 0.4642 1.0
C C30 4 0.0848 0.0046 0.7232 1.0
C C31 4 0.1076 0.6068 0.2738 1.0
C C32 4 0.1187 0.1972 0.7299 1.0
C C33 4 0.1461 0.1190 0.5307 1.0
C C34 4 0.1656 0.5231 0.3325 1.0
C C35 4 0.1665 0.1917 0.0556 1.0
C C36 4 0.1777 0.2201 0.2888 1.0
C C37 4 0.1893 0.5398 0.0720 1.0
C C38 4 0.2015 0.1712 0.8402 1.0
C C39 4 0.2261 0.1595 0.1186 1.0
C C40 4 0.2495 0.5101 0.1348 1.0
C C41 4 0.2672 0.1804 0.6582 1.0
C C42 4 0.2785 0.0538 0.4108 1.0
C C43 4 0.3444 0.0131 0.4800 1.0
C C44 4 0.3605 0.7047 0.9948 1.0
C C45 4 0.4101 0.6636 0.7846 1.0
C C46 4 0.4329 0.7426 0.5633 1.0
C C47 4 0.4485 0.5248 0.5754 1.0
C C48 4 0.4727 0.7371 0.8498 1.0
C C49 4 0.4837 0.5383 0.3572 1.0
O O50 4 0.0157 0.5627 0.1609 1.0
O O51 4 0.0420 0.6104 0.4245 1.0
O O52 4 0.1084 0.6538 0.6768 1.0
O O53 4 0.1276 0.0294 0.0168 1.0
O O54 4 0.2589 0.2392 0.9010 1.0
]
|
[0.603,0.774,0.333,0.214,0.473,0.333,0.316,0.316,0.453,0.611,0.168,0.447,0.65,0.668,0.467,0.461,0.461,0.501,0.625,0.45,1.0,0.077,0.063,0.053,0.052,0.048,0.035,0.035,0.035,0.033,0.027,0.025,0.023,0.021,0.021,0.02,0.02,0.02,0.019,0.018]
|
COD
|
2209299
|
C6H22Cl5LaN2O4
|
data_[La4H88C24N8Cl20O16]
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 [Pnma]
_cell_length_a [7.5005]
_cell_length_b [9.1759]
_cell_length_c [25.0388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaH22C6N2Cl5O4]
_chemical_formula_sum '[La4 H88 C24 N8 Cl20 O16]'
_cell_volume [1723.2663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0903 0.2500 0.8822 1.0
H H1 8 0.0053 0.0001 0.7992 1.0
H H2 8 0.0269 0.6284 0.2299 1.0
H H3 8 0.0493 0.6732 0.0065 1.0
H H4 8 0.0842 0.1643 0.4510 1.0
H H5 8 0.0946 0.0310 0.3658 1.0
H H6 8 0.1032 0.1169 0.3116 1.0
H H7 8 0.1859 0.6177 0.6925 1.0
H H8 8 0.1944 0.5306 0.6385 1.0
H H9 8 0.2059 0.6643 0.5525 1.0
H H10 4 0.1622 0.2500 0.1293 1.0
H H11 4 0.1698 0.2500 0.5993 1.0
H H12 4 0.1848 0.2500 0.6468 1.0
H H13 4 0.2367 0.2500 0.3778 1.0
C C14 8 0.0537 0.1177 0.3474 1.0
C C15 8 0.1477 0.6176 0.6555 1.0
C C16 4 0.0427 0.2500 0.4320 1.0
C C17 4 0.1595 0.7500 0.5704 1.0
N N18 4 0.1154 0.2500 0.3764 1.0
N N19 4 0.2166 0.7500 0.6278 1.0
Cl Cl20 8 0.0566 0.5424 0.9195 1.0
Cl Cl21 8 0.0954 0.7211 0.4440 0.5
Cl Cl22 4 0.0477 0.7500 0.7911 1.0
Cl Cl23 4 0.0938 0.7500 0.3056 1.0
O O24 8 0.0034 0.0903 0.8031 1.0
O O25 4 0.0497 0.7500 0.0243 1.0
O O26 4 0.2459 0.7500 0.1216 1.0
]
|
[0.215,0.407,0.436,0.157,0.263,0.532,0.346,0.672,0.292,0.382,0.43,0.426,0.386,0.622,0.608,0.453,0.385,0.75,0.327,0.464,1.0,0.989,0.751,0.714,0.646,0.563,0.521,0.483,0.44,0.431,0.415,0.39,0.356,0.355,0.344,0.335,0.318,0.31,0.304,0.302]
|
COD
|
2230263
|
C7H8O6
|
data_[H32C28O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7943]
_cell_length_b [3.6122]
_cell_length_c [21.5905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7O6]
_chemical_formula_sum '[H32 C28 O24]'
_cell_volume [763.6626]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0200 0.1735 0.1916 1.0
H H1 4 0.0770 0.6210 0.0550 1.0
H H2 4 0.1200 0.1470 0.5916 1.0
H H3 4 0.1387 0.1599 0.9863 1.0
H H4 4 0.2177 0.6831 0.2178 1.0
H H5 4 0.3193 0.6708 0.0719 1.0
H H6 4 0.3617 0.2058 0.9541 1.0
H H7 4 0.4186 0.5404 0.2747 1.0
C C8 4 0.1363 0.5413 0.3497 1.0
C C9 4 0.1885 0.0670 0.9072 1.0
C C10 4 0.2224 0.5762 0.2999 1.0
C C11 4 0.3266 0.1332 0.9156 1.0
C C12 4 0.3604 0.5137 0.3079 1.0
C C13 4 0.4123 0.0895 0.8658 1.0
C C14 4 0.4392 0.6603 0.6274 1.0
O O15 4 0.0011 0.1119 0.1559 1.0
O O16 4 0.0977 0.0986 0.9544 1.0
O O17 4 0.1436 0.0125 0.5626 1.0
O O18 4 0.1603 0.6710 0.2448 1.0
O O19 4 0.3588 0.5981 0.6679 1.0
O O20 4 0.4021 0.7041 0.0730 1.0
]
|
[0.307,0.171,0.182,0.111,0.988,0.296,0.33,0.296,0.943,0.546,0.943,0.569,0.137,0.465,0.417,0.21,0.686,0.369,0.91,0.797,1.0,0.932,0.494,0.48,0.45,0.415,0.388,0.38,0.376,0.349,0.348,0.328,0.321,0.311,0.304,0.301,0.297,0.275,0.262,0.259]
|
COD
|
2218392
|
C18H20N2O4
|
data_[H40C36N4O8]
loop_
_atom_type_symbol
_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 [9.1489]
_cell_length_b [10.1640]
_cell_length_c [8.9206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9NO2]
_chemical_formula_sum '[H40 C36 N4 O8]'
_cell_volume [811.0618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0099 0.0625 0.8828 1.0
H H1 4 0.0782 0.1722 0.6854 1.0
H H2 4 0.1491 0.1460 0.4273 1.0
H H3 4 0.1918 0.7394 0.7773 1.0
H H4 4 0.2703 0.6596 0.0781 1.0
H H5 4 0.3090 0.1614 0.5323 1.0
H H6 4 0.3249 0.5788 0.6293 1.0
H H7 4 0.3807 0.0912 0.9781 1.0
H H8 4 0.4647 0.6148 0.4102 1.0
H H9 4 0.4859 0.5736 0.7331 1.0
C C10 4 0.0625 0.0170 0.8207 1.0
C C11 4 0.1040 0.0842 0.7025 1.0
C C12 4 0.1696 0.6720 0.2592 1.0
C C13 4 0.1847 0.0200 0.6089 1.0
C C14 4 0.2174 0.6122 0.1383 1.0
C C15 4 0.2336 0.0980 0.4860 1.0
C C16 4 0.3526 0.0745 0.2786 1.0
C C17 4 0.4063 0.5203 0.6739 1.0
C C18 4 0.4634 0.0479 0.0460 1.0
N N19 4 0.0935 0.6106 0.3518 1.0
O O20 4 0.2940 0.0121 0.3859 1.0
O O21 4 0.3588 0.1924 0.2715 1.0
]
|
[0.502,0.984,0.474,0.194,0.873,0.87,0.241,0.471,0.272,0.336,0.418,0.595,0.518,0.488,0.598,0.453,0.51,0.226,0.818,0.364,1.0,0.611,0.548,0.424,0.413,0.35,0.323,0.316,0.269,0.262,0.256,0.226,0.222,0.197,0.189,0.176,0.173,0.168,0.164,0.161]
|
COD
|
2236651
|
C7H29Cl4ErN2O9
|
data_[Er2H58C14N4Cl8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [7.8775]
_cell_length_b [9.3601]
_cell_length_c [15.2593]
_cell_angle_alpha [105.8310]
_cell_angle_beta [101.4980]
_cell_angle_gamma [90.9190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErH29C7N2Cl4O9]
_chemical_formula_sum '[Er2 H58 C14 N4 Cl8 O18]'
_cell_volume [1057.7703]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.2158 0.6711 0.8602 1.0
H H1 2 0.0111 0.6941 0.4178 1.0
H H2 2 0.0153 0.8069 0.9945 1.0
H H3 2 0.0427 0.9850 0.6465 1.0
H H4 2 0.0429 0.9117 0.2774 1.0
H H5 2 0.0459 0.2891 0.6832 1.0
H H6 2 0.0684 0.4475 0.9272 1.0
H H7 2 0.0724 0.5045 0.1238 1.0
H H8 2 0.0937 0.6253 0.6618 1.0
H H9 2 0.1090 0.3133 0.2597 1.0
H H10 2 0.1158 0.2053 0.1770 1.0
H H11 2 0.1398 0.6617 0.3496 1.0
H H12 2 0.1518 0.0493 0.3516 1.0
H H13 2 0.1722 0.8903 0.0222 1.0
H H14 2 0.2544 0.7326 0.5186 1.0
H H15 2 0.2547 0.1490 0.4883 1.0
H H16 2 0.2558 0.3620 0.8407 1.0
H H17 2 0.2591 0.9888 0.8906 1.0
H H18 2 0.2609 0.5755 0.6725 1.0
H H19 2 0.3602 0.6658 0.0486 1.0
H H20 2 0.3665 0.4690 0.5561 1.0
H H21 2 0.3881 0.3990 0.8017 1.0
H H22 2 0.4079 0.9355 0.8618 1.0
H H23 2 0.4352 0.2530 0.1551 1.0
H H24 2 0.4382 0.4056 0.1716 1.0
H H25 2 0.4424 0.8231 0.6572 1.0
H H26 2 0.4432 0.2279 0.6285 1.0
H H27 2 0.4701 0.4892 0.3866 1.0
H H28 2 0.4717 0.9349 0.2923 1.0
H H29 2 0.4987 0.3160 0.9897 1.0
C C30 2 0.0498 0.7231 0.3689 1.0
C C31 2 0.0627 0.9716 0.3411 1.0
C C32 2 0.2283 0.9293 0.4846 1.0
C C33 2 0.2909 0.0813 0.5216 1.0
C C34 2 0.2909 0.8334 0.5397 1.0
C C35 2 0.4024 0.8874 0.6220 1.0
C C36 2 0.4031 0.1280 0.6050 1.0
N N37 2 0.1175 0.8787 0.4028 1.0
N N38 2 0.4575 0.0329 0.6546 1.0
Cl Cl39 2 0.2032 0.3843 0.4112 1.0
Cl Cl40 2 0.2103 0.2355 0.9413 1.0
Cl Cl41 2 0.3222 0.0339 0.1603 1.0
Cl Cl42 2 0.3305 0.6378 0.1910 1.0
O O43 2 0.0325 0.5188 0.9053 1.0
O O44 2 0.0635 0.2789 0.2024 1.0
O O45 2 0.1004 0.8362 0.9754 1.0
O O46 2 0.1852 0.6205 0.7001 1.0
O O47 2 0.2880 0.4197 0.8117 1.0
O O48 2 0.3087 0.9109 0.8692 1.0
O O49 2 0.3920 0.6627 0.9980 1.0
O O50 2 0.4249 0.4866 0.6115 1.0
O O51 2 0.4991 0.3318 0.1657 1.0
]
|
[0.265,0.443,0.294,0.276,0.447,0.442,0.427,0.505,0.463,0.331,0.461,0.211,0.437,0.456,0.257,0.52,0.474,0.484,0.264,0.569,1.0,0.865,0.833,0.805,0.767,0.755,0.738,0.702,0.696,0.692,0.687,0.674,0.67,0.667,0.661,0.655,0.65,0.65,0.648,0.632]
|
COD
|
2242793
|
C20H17N3O3
|
data_[H68C80N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5090]
_cell_length_b [7.4350]
_cell_length_c [21.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C20(NO)3]
_chemical_formula_sum '[H68 C80 N12 O12]'
_cell_volume [1626.4398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0442 0.6456 0.0827 0.101
H H1 4 0.0513 0.6828 0.1571 0.101
H H2 4 0.0598 0.2312 0.6903 0.101
H H3 4 0.0715 0.5910 0.5504 1.0
H H4 4 0.1054 0.6465 0.1411 0.899
H H5 4 0.1068 0.2210 0.0406 1.0
H H6 4 0.1133 0.0958 0.4283 0.899
H H7 4 0.1215 0.5448 0.2085 0.899
H H8 4 0.1489 0.5412 0.1364 0.101
H H9 4 0.1706 0.5500 0.7033 1.0
H H10 4 0.1812 0.1930 0.2789 1.0
H H11 4 0.1853 0.0383 0.6535 0.899
H H12 4 0.2494 0.7060 0.0673 1.0
H H13 4 0.2883 0.0382 0.8074 1.0
H H14 4 0.3049 0.2320 0.8989 1.0
H H15 4 0.3224 0.1690 0.5523 1.0
H H16 4 0.3539 0.7410 0.7093 1.0
H H17 4 0.4473 0.0100 0.8250 1.0
H H18 4 0.4550 0.1870 0.7063 1.0
H H19 4 0.4561 0.7340 0.9531 1.0
H H20 4 0.4661 0.6670 0.0689 1.0
C C21 4 0.0191 0.7126 0.8410 0.101
C C22 4 0.0373 0.5571 0.8741 0.101
C C23 4 0.0603 0.5911 0.1255 0.101
C C24 4 0.1172 0.6489 0.3522 0.101
C C25 4 0.1603 0.5465 0.5535 1.0
C C26 4 0.1790 0.1385 0.0491 1.0
C C27 4 0.2351 0.6865 0.4003 0.101
C C28 4 0.2493 0.5292 0.7360 1.0
C C29 4 0.2569 0.1094 0.2802 1.0
C C30 4 0.2584 0.6353 0.9267 0.101
C C31 4 0.2662 0.6623 0.5639 1.0
C C32 4 0.3045 0.2049 0.0560 1.0
C C33 4 0.3539 0.6159 0.3891 1.0
C C34 4 0.3572 0.6405 0.7400 1.0
C C35 4 0.3652 0.0324 0.8429 1.0
C C36 4 0.3730 0.1330 0.3270 1.0
C C37 4 0.3816 0.2156 0.8763 1.0
C C38 4 0.3942 0.5988 0.5708 1.0
C C39 4 0.4114 0.0881 0.0673 1.0
C C40 4 0.4672 0.6081 0.7880 1.0
C C41 4 0.0121 0.5739 0.8639 0.899
C C42 4 0.1106 0.5286 0.1620 0.899
C C43 4 0.1137 0.6417 0.3503 0.899
C C44 4 0.1173 0.5155 0.9070 0.899
C C45 4 0.2360 0.7124 0.3873 0.899
C C46 4 0.2368 0.6196 0.9216 0.899
N N47 4 0.4637 0.6657 0.4286 1.0
N N48 4 0.4771 0.0263 0.3312 1.0
N N49 4 0.4967 0.7212 0.5742 1.0
O O50 4 0.0067 0.7408 0.8370 0.899
O O51 4 0.0900 0.0097 0.8293 0.899
O O52 4 0.0956 0.5021 0.3224 0.101
O O53 4 0.1528 0.5144 0.9151 0.101
O O54 4 0.3364 0.5595 0.9606 0.899
O O55 4 0.3599 0.5740 0.9586 0.101
]
|
[0.307,0.315,0.354,0.383,0.163,0.231,0.189,0.393,0.328,0.483,0.565,0.405,0.132,0.598,0.459,0.327,0.414,0.349,0.296,0.471,1.0,0.534,0.244,0.23,0.209,0.209,0.203,0.162,0.159,0.156,0.129,0.121,0.118,0.104,0.102,0.101,0.095,0.095,0.093,0.092]
|
COD
|
2222552
|
C16H23NO5
|
data_[H184C128N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [15.7837]
_cell_length_b [21.0715]
_cell_length_c [9.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H23C16NO5]
_chemical_formula_sum '[H184 C128 N8 O40]'
_cell_volume [3170.9104]
_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 0.0111 0.1005 0.6782 1.0
H H1 8 0.0114 0.7321 0.5831 1.0
H H2 8 0.0184 0.1763 0.6890 1.0
H H3 8 0.0313 0.5366 0.6070 1.0
H H4 8 0.0375 0.6926 0.4459 1.0
H H5 8 0.0499 0.5718 0.4610 1.0
H H6 8 0.1124 0.6480 0.9209 1.0
H H7 8 0.1137 0.7427 0.7833 1.0
H H8 8 0.1174 0.1965 0.2855 1.0
H H9 8 0.1195 0.0134 0.6578 1.0
H H10 8 0.1286 0.5521 0.0741 1.0
H H11 8 0.1289 0.5520 0.2420 1.0
H H12 8 0.1293 0.0852 0.2299 1.0
H H13 8 0.1313 0.5479 0.8078 1.0
H H14 8 0.1321 0.1790 0.4471 1.0
H H15 8 0.1339 0.0704 0.3944 1.0
H H16 8 0.1612 0.7395 0.5467 1.0
H H17 8 0.1804 0.6394 0.4337 1.0
H H18 8 0.1808 0.5442 0.5708 1.0
H H19 8 0.2048 0.7090 0.7760 1.0
H H20 8 0.2156 0.5898 0.7925 1.0
H H21 8 0.2405 0.1786 0.0262 1.0
H H22 8 0.2460 0.6463 0.5612 1.0
C C23 8 0.0058 0.6337 0.6154 1.0
C C24 8 0.0134 0.6388 0.7772 1.0
C C25 8 0.0154 0.0983 0.3301 1.0
C C26 8 0.0430 0.6945 0.5493 1.0
C C27 8 0.0551 0.5755 0.5641 1.0
C C28 8 0.0867 0.1243 0.9192 1.0
C C29 8 0.1051 0.5319 0.1581 1.0
C C30 8 0.1070 0.6450 0.8166 1.0
C C31 8 0.1106 0.0999 0.3235 1.0
C C32 8 0.1368 0.7003 0.5901 1.0
C C33 8 0.1444 0.7047 0.7492 1.0
C C34 8 0.1454 0.1661 0.3497 1.0
C C35 8 0.1487 0.5822 0.6045 1.0
C C36 8 0.1553 0.5866 0.7646 1.0
C C37 8 0.1853 0.6423 0.5370 1.0
C C38 8 0.2401 0.1687 0.3274 1.0
N N39 8 0.2155 0.1767 0.9438 1.0
O O40 8 0.0138 0.5392 0.1586 1.0
O O41 8 0.0297 0.6441 0.1774 1.0
O O42 8 0.1235 0.0754 0.9336 1.0
O O43 8 0.1272 0.1820 0.9313 1.0
O O44 8 0.2261 0.1650 0.7115 1.0
]
|
[0.25,0.112,0.895,0.185,0.209,0.769,0.197,0.511,0.55,0.331,0.318,0.286,0.773,0.378,0.264,0.575,0.284,0.644,0.214,0.34,1.0,0.773,0.425,0.347,0.292,0.227,0.185,0.174,0.172,0.163,0.157,0.152,0.141,0.133,0.115,0.111,0.102,0.101,0.095,0.093]
|
COD
|
2227150
|
C18H18N4O6
|
data_[H18C18N4O6]
loop_
_atom_type_symbol
_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 [P1]
_cell_length_a [4.6675]
_cell_length_b [5.7001]
_cell_length_c [16.6450]
_cell_angle_alpha [90.4570]
_cell_angle_beta [92.0870]
_cell_angle_gamma [97.3190]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H9C9N2O3]
_chemical_formula_sum '[H18 C18 N4 O6]'
_cell_volume [438.9087]
_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 1 0.0609 0.2714 0.4596 1.0
H H1 1 0.1263 0.9191 0.8452 1.0
H H2 1 0.1560 0.1220 0.1950 1.0
H H3 1 0.1691 0.6662 0.3884 1.0
H H4 1 0.1847 0.0311 0.5642 1.0
H H5 1 0.4009 0.5724 0.3313 1.0
H H6 1 0.4072 0.5308 0.9079 1.0
H H7 1 0.5310 0.7180 0.0310 1.0
H H8 1 0.5543 0.5199 0.4853 1.0
H H9 1 0.6158 0.1877 0.0559 1.0
H H10 1 0.6215 0.8760 0.1585 1.0
H H11 1 0.6500 0.3740 0.2040 1.0
H H12 1 0.6653 0.1492 0.6576 1.0
H H13 1 0.6857 0.1380 0.3691 1.0
H H14 1 0.9022 0.3188 0.1004 1.0
H H15 1 0.9294 0.6546 0.5781 1.0
H H16 1 0.9400 0.1790 0.9304 1.0
H H17 1 0.9785 0.8938 0.7098 1.0
C C18 1 0.0310 0.9758 0.5270 1.0
C C19 1 0.0588 0.8301 0.2530 1.0
C C20 1 0.3470 0.7141 0.3589 1.0
C C21 1 0.5886 0.8140 0.4173 1.0
C C22 1 0.6020 0.4987 0.9062 1.0
C C23 1 0.6211 0.3147 0.7651 1.0
C C24 1 0.6590 0.6729 0.4798 1.0
C C25 1 0.6989 0.3339 0.8464 1.0
C C26 1 0.7220 0.2117 0.1085 1.0
C C27 1 0.7224 0.1553 0.7130 1.0
C C28 1 0.7370 0.0378 0.4112 1.0
C C29 1 0.7989 0.9716 0.1386 1.0
C C30 1 0.8810 0.7527 0.5351 1.0
C C31 1 0.8860 0.1766 0.8748 1.0
C C32 1 0.9080 0.0061 0.7440 1.0
C C33 1 0.9189 0.8361 0.0693 1.0
C C34 1 0.9580 0.1178 0.4651 1.0
C C35 1 0.9940 0.0190 0.8246 1.0
N N36 1 0.0112 0.0119 0.2030 1.0
N N37 1 0.4246 0.4722 0.7273 1.0
N N38 1 0.7116 0.7320 0.0165 1.0
N N39 1 0.8035 0.5952 0.9559 1.0
O O40 1 0.1745 0.8327 0.0625 1.0
O O41 1 0.2947 0.8892 0.3007 1.0
O O42 1 0.3235 0.6119 0.7714 1.0
O O43 1 0.3729 0.4575 0.6548 1.0
O O44 1 0.5482 0.3215 0.1633 1.0
O O45 1 0.9095 0.6386 0.2534 1.0
]
|
[0.313,0.293,0.349,0.311,0.273,0.294,0.431,0.339,0.314,0.615,0.183,0.185,0.493,0.248,0.263,0.213,0.483,0.498,0.477,0.619,1.0,0.875,0.587,0.576,0.55,0.523,0.423,0.421,0.414,0.393,0.385,0.373,0.372,0.365,0.353,0.329,0.318,0.312,0.287,0.27]
|
COD
|
2229960
|
C16H12BrFO2
|
data_[H48C64Br4O8F4]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0560]
_cell_length_b [4.1110]
_cell_length_c [30.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16BrO2F]
_chemical_formula_sum '[H48 C64 Br4 O8 F4]'
_cell_volume [1391.2936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0375 0.6121 0.0418 1.0
H H1 4 0.0622 0.5477 0.7600 1.0
H H2 4 0.0814 0.1044 0.1873 1.0
H H3 4 0.1257 0.6410 0.4863 1.0
H H4 4 0.1263 0.5534 0.8333 1.0
H H5 4 0.1882 0.1179 0.4033 1.0
H H6 4 0.2558 0.7053 0.8939 1.0
H H7 4 0.2639 0.5139 0.1689 1.0
H H8 4 0.3114 0.0278 0.4313 1.0
H H9 4 0.3557 0.0294 0.7379 1.0
H H10 4 0.3634 0.5397 0.1121 1.0
H H11 4 0.4519 0.7160 0.5562 1.0
C C12 4 0.1211 0.6476 0.0450 1.0
C C13 4 0.1287 0.1073 0.6178 1.0
C C14 4 0.1346 0.0561 0.2703 1.0
C C15 4 0.1509 0.2284 0.1951 1.0
C C16 4 0.1731 0.7062 0.5117 1.0
C C17 4 0.1740 0.0466 0.3142 1.0
C C18 4 0.1903 0.5519 0.0833 1.0
C C19 4 0.1926 0.1062 0.6630 1.0
C C20 4 0.1999 0.2164 0.2408 1.0
C C21 4 0.2665 0.0179 0.4027 1.0
C C22 4 0.2842 0.1853 0.3302 1.0
C C23 4 0.2958 0.6595 0.5170 1.0
C C24 4 0.3100 0.1388 0.7568 1.0
C C25 4 0.3150 0.6039 0.0869 1.0
C C26 4 0.3511 0.1577 0.8004 1.0
C C27 4 0.3682 0.7492 0.0536 1.0
Br Br28 4 0.4963 0.0267 0.1791 1.0
O O29 4 0.0290 0.2293 0.6097 1.0
O O30 4 0.3326 0.1877 0.3721 1.0
F F31 4 0.3475 0.5125 0.4844 1.0
]
|
[0.51,0.764,0.267,0.193,0.309,0.458,0.494,0.815,0.278,0.815,0.31,0.791,0.355,0.632,0.559,0.776,0.924,0.309,0.53,0.371,1.0,0.705,0.678,0.619,0.514,0.482,0.481,0.453,0.433,0.422,0.413,0.392,0.38,0.374,0.348,0.34,0.298,0.266,0.254,0.247]
|
COD
|
2018607
|
C24H31Cl2N2O3PPt
|
data_[P4H124Pt4C96N8Cl8O12]
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
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 [10.7361]
_cell_length_b [17.1215]
_cell_length_c [15.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH31PtC24N2Cl2O3]
_chemical_formula_sum '[P4 H124 Pt4 C96 N8 Cl8 O12]'
_cell_volume [2731.0306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2971 0.6181 0.1446 1.0
H H1 4 0.0399 0.5635 0.1395 1.0
H H2 4 0.0502 0.5571 0.8430 1.0
H H3 4 0.0574 0.1397 0.9172 1.0
H H4 4 0.0611 0.6584 0.0052 1.0
H H5 4 0.0767 0.1670 0.6756 1.0
H H6 4 0.0838 0.2375 0.0219 1.0
H H7 4 0.0870 0.5830 0.3740 1.0
H H8 4 0.1033 0.6740 0.3792 1.0
H H9 4 0.1056 0.6479 0.7166 1.0
H H10 4 0.1303 0.1668 0.3227 1.0
H H11 4 0.1692 0.0790 0.3440 1.0
H H12 4 0.1831 0.6219 0.4601 1.0
H H13 4 0.2050 0.0560 0.1500 1.0
H H14 4 0.2175 0.1425 0.4194 1.0
H H15 4 0.2246 0.0296 0.9020 1.0
H H16 4 0.2260 0.5270 0.6530 1.0
H H17 4 0.2358 0.2085 0.8551 1.0
H H18 4 0.2524 0.7488 0.2471 1.0
H H19 4 0.2905 0.1599 0.6770 1.0
H H20 4 0.3154 0.5112 0.4888 1.0
H H21 4 0.3283 0.5039 0.0117 1.0
H H22 4 0.3284 0.2392 0.9474 1.0
H H23 4 0.3439 0.7375 0.0328 1.0
H H24 4 0.3749 0.5133 0.8770 1.0
H H25 4 0.3752 0.0472 0.9349 1.0
H H26 4 0.3797 0.1773 0.8924 1.0
H H27 4 0.3832 0.0399 0.6699 1.0
H H28 4 0.4043 0.7448 0.9038 1.0
H H29 4 0.4172 0.6329 0.8247 1.0
H H30 4 0.4750 0.5170 0.3540 1.0
H H31 4 0.4950 0.7370 0.6820 1.0
Pt Pt32 4 0.4748 0.6393 0.2625 1.0
C C33 4 0.0006 0.1821 0.9055 1.0
C C34 4 0.0154 0.2400 0.9682 1.0
C C35 4 0.0367 0.0536 0.6580 1.0
C C36 4 0.0713 0.6976 0.0481 1.0
C C37 4 0.0913 0.5187 0.1480 1.0
C C38 4 0.0974 0.6869 0.6738 1.0
C C39 4 0.1126 0.1188 0.6692 1.0
C C40 4 0.1477 0.6250 0.3957 1.0
C C41 4 0.1728 0.6935 0.1282 1.0
C C42 4 0.1858 0.7487 0.6925 1.0
C C43 4 0.1981 0.1321 0.3562 1.0
C C44 4 0.2200 0.5243 0.1507 1.0
C C45 4 0.2405 0.1147 0.6713 1.0
C C46 4 0.2947 0.0431 0.6648 1.0
C C47 4 0.3099 0.0077 0.9299 1.0
C C48 4 0.3244 0.2221 0.8881 1.0
C C49 4 0.3298 0.6192 0.0372 1.0
C C50 4 0.3323 0.5578 0.3742 1.0
C C51 4 0.3410 0.5528 0.9898 1.0
C C52 4 0.3523 0.6919 0.0027 1.0
C C53 4 0.3696 0.2141 0.3407 1.0
C C54 4 0.3711 0.5583 0.9094 1.0
C C55 4 0.3868 0.6964 0.9246 1.0
C C56 4 0.3953 0.6297 0.8777 1.0
N N57 4 0.4236 0.5576 0.3381 1.0
N N58 4 0.4617 0.2213 0.3062 1.0
Cl Cl59 4 0.3360 0.1633 0.1151 1.0
Cl Cl60 4 0.4086 0.6061 0.6406 1.0
O O61 4 0.1720 0.0086 0.1673 1.0
O O62 4 0.2535 0.6192 0.3561 1.0
O O63 4 0.3137 0.1441 0.3302 1.0
]
|
[0.096,0.255,0.3,0.302,0.15,0.144,0.266,0.319,0.149,0.313,0.313,0.225,0.311,0.396,0.115,0.263,0.457,0.398,0.4,0.374,1.0,0.956,0.863,0.815,0.786,0.781,0.738,0.733,0.727,0.721,0.719,0.652,0.652,0.645,0.631,0.593,0.524,0.516,0.515,0.504]
|
COD
|
2019904
|
C36H46Gd2N2O14
|
data_[Gd2H46C36N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5160]
_cell_length_b [10.5460]
_cell_length_c [12.1390]
_cell_angle_alpha [66.4730]
_cell_angle_beta [74.6120]
_cell_angle_gamma [86.4070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdH23C18NO7]
_chemical_formula_sum '[Gd2 H46 C36 N2 O14]'
_cell_volume [962.5861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2948 0.4102 0.6429 1.0
H H1 2 0.0126 0.8158 0.6301 0.5
H H2 2 0.0201 0.7362 0.7716 0.5
H H3 2 0.0407 0.9070 0.4122 1.0
H H4 2 0.0675 0.7615 0.6875 0.5
H H5 2 0.0721 0.3409 0.9462 1.0
H H6 2 0.0822 0.2348 0.2017 0.5
H H7 2 0.0877 0.8992 0.0568 0.5
H H8 2 0.0882 0.9692 0.0842 0.5
H H9 2 0.0898 0.1552 0.3432 0.5
H H10 2 0.0927 0.4956 0.3521 1.0
H H11 2 0.1127 0.6350 0.4750 1.0
H H12 2 0.1311 0.9323 0.7570 1.0
H H13 2 0.1371 0.1805 0.2591 0.5
H H14 2 0.1651 0.6121 0.9330 1.0
H H15 2 0.1700 0.8974 0.9903 0.5
H H16 2 0.1710 0.0375 0.0451 0.5
H H17 2 0.2390 0.8348 0.2110 1.0
H H18 2 0.2528 0.9657 0.9511 0.5
H H19 2 0.2533 0.0357 0.9785 0.5
H H20 2 0.2750 0.6550 0.4246 1.0
H H21 2 0.3258 0.0429 0.3149 0.5
H H22 2 0.3315 0.4417 0.2402 1.0
H H23 2 0.3457 0.9945 0.3918 0.5
H H24 2 0.3854 0.1625 0.4716 1.0
H H25 2 0.4038 0.7926 0.7600 1.0
H H26 2 0.4039 0.0494 0.2432 0.5
H H27 2 0.4130 0.4910 0.9181 1.0
H H28 2 0.4246 0.3660 0.0448 1.0
H H29 2 0.4436 0.9527 0.3971 0.5
H H30 2 0.4783 0.0407 0.6745 0.5
H H31 2 0.4911 0.8523 0.0051 1.0
H H32 2 0.4982 0.9924 0.7515 0.5
C C33 2 0.0105 0.6131 0.0926 1.0
C C34 2 0.0182 0.1816 0.2871 1.0
C C35 2 0.0325 0.0752 0.6386 1.0
C C36 2 0.0577 0.9456 0.7069 1.0
C C37 2 0.1060 0.5177 0.2662 1.0
C C38 2 0.1169 0.1932 0.6402 1.0
C C39 2 0.1516 0.5846 0.0197 1.0
C C40 2 0.1917 0.9488 0.0368 1.0
C C41 2 0.2492 0.4851 0.1999 1.0
C C42 2 0.2730 0.5158 0.0744 1.0
C C43 2 0.2890 0.8636 0.1244 1.0
C C44 2 0.4220 0.4679 0.0036 1.0
C C45 2 0.4392 0.8249 0.0913 1.0
C C46 2 0.4395 0.0293 0.3187 1.0
C C47 2 0.4595 0.6566 0.6179 1.0
C C48 2 0.4672 0.2112 0.3975 1.0
C C49 2 0.4705 0.2589 0.8175 1.0
C C50 2 0.4887 0.8414 0.6880 1.0
N N51 2 0.0158 0.4211 0.7842 1.0
O O52 2 0.0873 0.3174 0.5748 1.0
O O53 2 0.2035 0.6133 0.4929 1.0
O O54 2 0.2188 0.1715 0.7036 1.0
O O55 2 0.3276 0.2911 0.8555 1.0
O O56 2 0.3370 0.5979 0.7057 1.0
O O57 2 0.4647 0.7016 0.2993 1.0
O O58 2 0.4743 0.3985 0.4593 1.0
]
|
[0.281,0.436,0.303,0.309,0.403,0.434,0.191,0.449,0.276,0.233,0.305,0.102,0.226,0.183,0.245,0.3,0.106,0.398,0.49,0.371,1.0,0.996,0.943,0.827,0.674,0.674,0.658,0.642,0.641,0.639,0.637,0.62,0.609,0.587,0.581,0.578,0.569,0.54,0.505,0.488]
|
COD
|
2020914
|
C30H22CuF6N2O6
|
data_[Cu2H44C60N4O12F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0085]
_cell_length_b [14.1540]
_cell_length_c [11.2503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH22C30N2(OF)6]
_chemical_formula_sum '[Cu2 H44 C60 N4 O12 F12]'
_cell_volume [1497.3984]
_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 0.0000 0.0000 0.0000 1.0
H H1 4 0.0403 0.1812 0.1771 1.0
H H2 4 0.0620 0.1900 0.8930 1.0
H H3 4 0.1260 0.1546 0.4248 1.0
H H4 4 0.1503 0.0587 0.7654 1.0
H H5 4 0.1758 0.0335 0.5729 1.0
H H6 4 0.1795 0.6274 0.2552 1.0
H H7 4 0.3071 0.6760 0.1276 1.0
H H8 4 0.3355 0.1631 0.0768 1.0
H H9 4 0.4023 0.6153 0.6659 1.0
H H10 4 0.4514 0.1964 0.2846 1.0
H H11 4 0.4600 0.1180 0.9425 1.0
C C12 4 0.0666 0.2397 0.1548 1.0
C C13 4 0.0775 0.2498 0.0357 1.0
C C14 4 0.1180 0.1643 0.5039 1.0
C C15 4 0.1317 0.1079 0.7072 1.0
C C16 4 0.1466 0.0923 0.5917 1.0
C C17 4 0.2469 0.5467 0.7023 1.0
C C18 4 0.2613 0.5807 0.4950 1.0
C C19 4 0.2776 0.6348 0.2901 1.0
C C20 4 0.3157 0.5851 0.6273 1.0
C C21 4 0.3169 0.5539 0.8451 1.0
C C22 4 0.3461 0.6165 0.4175 1.0
C C23 4 0.3538 0.6643 0.2132 1.0
C C24 4 0.4339 0.1569 0.1096 1.0
C C25 4 0.4925 0.6284 0.4717 1.0
C C26 4 0.4972 0.6757 0.2654 1.0
N N27 4 0.0919 0.1906 0.7381 1.0
O O28 4 0.0495 0.1739 0.9588 1.0
O O29 4 0.1295 0.5042 0.6714 1.0
O O30 4 0.1411 0.5473 0.4335 1.0
F F31 4 0.2202 0.5888 0.9060 0.41
F F32 4 0.2570 0.6160 0.8860 0.59
F F33 4 0.3127 0.0286 0.3949 0.59
F F34 4 0.3480 0.0289 0.3999 0.41
F F35 4 0.4250 0.6074 0.8830 0.41
F F36 4 0.4555 0.5740 0.8789 0.59
]
|
[0.273,0.299,0.252,0.257,0.333,0.426,0.361,0.36,0.133,0.186,0.253,0.267,0.167,0.454,0.174,0.333,0.364,0.454,0.521,0.351,1.0,0.69,0.659,0.575,0.476,0.456,0.366,0.344,0.343,0.329,0.31,0.303,0.264,0.259,0.257,0.256,0.25,0.244,0.237,0.218]
|
COD
|
2219594
|
C13H19NO2
|
data_[H76C52N4O8]
loop_
_atom_type_symbol
_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 [9.4500]
_cell_length_b [10.6650]
_cell_length_c [11.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C13NO2]
_chemical_formula_sum '[H76 C52 N4 O8]'
_cell_volume [1200.4689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0069 0.0626 0.3703 1.0
H H1 4 0.0509 0.6756 0.2043 1.0
H H2 4 0.0863 0.5377 0.2428 1.0
H H3 4 0.1105 0.6582 0.9734 1.0
H H4 4 0.1262 0.6404 0.4510 1.0
H H5 4 0.1459 0.2166 0.6113 1.0
H H6 4 0.1806 0.2463 0.3123 1.0
H H7 4 0.1807 0.6684 0.8605 1.0
H H8 4 0.1970 0.0930 0.9835 1.0
H H9 4 0.2742 0.6490 0.4025 1.0
H H10 4 0.2753 0.5146 0.9885 1.0
H H11 4 0.2757 0.1505 0.6776 1.0
H H12 4 0.3046 0.1571 0.2858 1.0
H H13 4 0.3471 0.2336 0.5138 1.0
H H14 4 0.3505 0.5047 0.6770 1.0
H H15 4 0.3558 0.0546 0.9760 1.0
H H16 4 0.3858 0.5996 0.9348 1.0
H H17 4 0.4129 0.7107 0.7029 1.0
H H18 4 0.4291 0.1989 0.1163 1.0
C C19 4 0.0154 0.5913 0.2053 1.0
C C20 4 0.1332 0.5106 0.6689 1.0
C C21 4 0.1966 0.6827 0.9408 1.0
C C22 4 0.2140 0.1915 0.2556 1.0
C C23 4 0.2179 0.6819 0.4596 1.0
C C24 4 0.2372 0.2313 0.6532 1.0
C C25 4 0.2744 0.5187 0.6169 1.0
C C26 4 0.2882 0.0828 0.0268 1.0
C C27 4 0.2909 0.6503 0.5737 1.0
C C28 4 0.3120 0.5994 0.9860 1.0
C C29 4 0.3363 0.2092 0.0754 1.0
C C30 4 0.3657 0.7358 0.6349 1.0
C C31 4 0.3777 0.6341 0.1015 1.0
N N32 4 0.1126 0.0883 0.2352 1.0
O O33 4 0.0429 0.5937 0.6514 1.0
O O34 4 0.4392 0.5563 0.1638 1.0
]
|
[0.204,0.255,0.209,0.295,0.25,0.157,0.344,0.325,0.321,0.356,0.379,0.209,0.28,0.337,0.359,0.316,0.441,0.294,0.346,0.287,1.0,0.741,0.34,0.293,0.274,0.262,0.252,0.216,0.214,0.203,0.202,0.201,0.169,0.16,0.131,0.125,0.117,0.114,0.112,0.112]
|
COD
|
2224831
|
C20H30O6
|
data_[H120C80O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0007]
_cell_length_b [10.7161]
_cell_length_c [20.7759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C10O3]
_chemical_formula_sum '[H120 C80 O24]'
_cell_volume [1781.2488]
_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 0.0023 0.1507 0.6090 1.0
H H1 4 0.0149 0.3342 0.0618 1.0
H H2 4 0.0198 0.3030 0.8851 1.0
H H3 4 0.0214 0.6647 0.2188 1.0
H H4 4 0.0497 0.4347 0.1721 1.0
H H5 4 0.0595 0.8547 0.7038 1.0
H H6 4 0.0696 0.5924 0.4355 1.0
H H7 4 0.0802 0.2980 0.9587 1.0
H H8 4 0.1018 0.2578 0.3226 1.0
H H9 4 0.1101 0.6240 0.9878 1.0
H H10 4 0.1146 0.5452 0.7356 1.0
H H11 4 0.1205 0.2339 0.7022 1.0
H H12 4 0.1400 0.0770 0.9637 1.0
H H13 4 0.1410 0.2460 0.4903 1.0
H H14 4 0.1420 0.8100 0.0568 1.0
H H15 4 0.1461 0.5145 0.2943 1.0
H H16 4 0.1528 0.4783 0.5150 1.0
H H17 4 0.1578 0.6471 0.7894 1.0
H H18 4 0.1613 0.9278 0.7583 1.0
H H19 4 0.1680 0.1500 0.7632 1.0
H H20 4 0.1907 0.4359 0.3966 1.0
H H21 4 0.1935 0.5629 0.6252 1.0
H H22 4 0.1989 0.9716 0.1123 1.0
H H23 4 0.1992 0.7874 0.3946 1.0
H H24 4 0.2086 0.3842 0.8023 1.0
H H25 4 0.2189 0.8550 0.1998 1.0
H H26 4 0.2307 0.4175 0.6152 1.0
H H27 4 0.2415 0.9089 0.6884 1.0
H H28 4 0.2447 0.6101 0.5209 1.0
H H29 4 0.2476 0.8825 0.9237 1.0
C C30 4 0.0128 0.3458 0.9273 1.0
C C31 4 0.0398 0.1019 0.3675 1.0
C C32 4 0.0401 0.1823 0.3192 1.0
C C33 4 0.0441 0.0637 0.6154 1.0
C C34 4 0.0502 0.9066 0.4210 1.0
C C35 4 0.0504 0.4783 0.1295 1.0
C C36 4 0.0584 0.0473 0.6897 1.0
C C37 4 0.0752 0.0082 0.4735 1.0
C C38 4 0.0825 0.4788 0.9212 1.0
C C39 4 0.0949 0.5316 0.9913 1.0
C C40 4 0.1183 0.5605 0.7826 1.0
C C41 4 0.1290 0.1220 0.4311 1.0
C C42 4 0.1374 0.9234 0.7121 1.0
C C43 4 0.1668 0.1537 0.7161 1.0
C C44 4 0.2053 0.9697 0.5247 1.0
C C45 4 0.2153 0.0597 0.5812 1.0
C C46 4 0.2311 0.4974 0.1038 1.0
C C47 4 0.2419 0.4707 0.8132 1.0
C C48 4 0.2440 0.4801 0.0302 1.0
C C49 4 0.2461 0.5171 0.3862 1.0
O O50 4 0.0887 0.2430 0.4562 1.0
O O51 4 0.1331 0.0456 0.0002 1.0
O O52 4 0.1363 0.6173 0.4058 1.0
O O53 4 0.1594 0.8505 0.5517 1.0
O O54 4 0.2089 0.8669 0.3958 1.0
O O55 4 0.2409 0.8157 0.0621 1.0
]
|
[0.184,0.161,0.304,0.421,0.521,0.484,0.251,0.3,0.474,0.542,0.428,0.475,0.281,0.286,0.419,0.453,0.188,0.395,0.893,0.369,1.0,0.467,0.404,0.378,0.196,0.181,0.179,0.176,0.17,0.167,0.163,0.157,0.157,0.154,0.144,0.141,0.137,0.124,0.106,0.1]
|
COD
|
2218728
|
C24H26Cl2O4Sn
|
data_[Sn2H52C48Cl4O8]
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
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 [7.5171]
_cell_length_b [12.8388]
_cell_length_c [12.8712]
_cell_angle_alpha [98.7240]
_cell_angle_beta [92.2500]
_cell_angle_gamma [100.1480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH26C24(ClO2)2]
_chemical_formula_sum '[Sn2 H52 C48 Cl4 O8]'
_cell_volume [1205.8439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.4912 0.0979 0.6556 1.0
H H1 2 0.0326 0.6021 0.5260 1.0
H H2 2 0.0429 0.1968 0.5939 1.0
H H3 2 0.0569 0.7920 0.9911 1.0
H H4 2 0.0614 0.3886 0.0220 1.0
H H5 2 0.0636 0.9440 0.2038 1.0
H H6 2 0.0650 0.5662 0.6775 1.0
H H7 2 0.1402 0.8400 0.2150 1.0
H H8 2 0.1417 0.0429 0.6267 1.0
H H9 2 0.1480 0.6227 0.4299 1.0
H H10 2 0.1703 0.2240 0.6975 1.0
H H11 2 0.1782 0.8606 0.8492 1.0
H H12 2 0.2102 0.1143 0.0521 1.0
H H13 2 0.2122 0.9774 0.3664 1.0
H H14 2 0.2150 0.0745 0.5214 1.0
H H15 2 0.2259 0.5722 0.5213 1.0
H H16 2 0.2385 0.9226 0.1483 1.0
H H17 2 0.2437 0.2557 0.5921 1.0
H H18 2 0.2753 0.8424 0.6818 1.0
H H19 2 0.3175 0.0315 0.9935 1.0
H H20 2 0.3333 0.0466 0.2964 1.0
H H21 2 0.3620 0.2447 0.1970 1.0
H H22 2 0.3665 0.4006 0.7823 1.0
H H23 2 0.3758 0.5166 0.9374 1.0
H H24 2 0.4027 0.1061 0.0979 1.0
H H25 2 0.4679 0.6757 0.0442 1.0
H H26 2 0.4873 0.4605 0.6356 1.0
C C27 2 0.0091 0.4257 0.1730 1.0
C C28 2 0.0125 0.3610 0.0795 1.0
C C29 2 0.0583 0.7464 0.9278 1.0
C C30 2 0.0638 0.6128 0.7401 1.0
C C31 2 0.1312 0.7877 0.8426 1.0
C C32 2 0.1352 0.7213 0.7467 1.0
C C33 2 0.1529 0.6225 0.5045 1.0
C C34 2 0.1648 0.2028 0.6225 1.0
C C35 2 0.1719 0.9147 0.2096 1.0
C C36 2 0.2206 0.7709 0.6619 1.0
C C37 2 0.2239 0.0961 0.5972 1.0
C C38 2 0.2341 0.7320 0.5609 1.0
C C39 2 0.2876 0.9737 0.3070 1.0
C C40 2 0.3283 0.1016 0.0344 1.0
C C41 2 0.3402 0.8045 0.4963 1.0
C C42 2 0.4127 0.1838 0.9720 1.0
C C43 2 0.4171 0.3160 0.2001 1.0
C C44 2 0.4207 0.4721 0.7861 1.0
C C45 2 0.4253 0.1435 0.8585 1.0
C C46 2 0.4278 0.5416 0.8794 1.0
C C47 2 0.4281 0.3872 0.2934 1.0
C C48 2 0.4806 0.2868 0.0069 1.0
C C49 2 0.4886 0.3515 0.1115 1.0
C C50 2 0.4924 0.5072 0.6988 1.0
Cl Cl51 2 0.0970 0.5619 0.1844 1.0
Cl Cl52 2 0.3362 0.3399 0.4031 1.0
O O53 2 0.3643 0.7659 0.4014 1.0
O O54 2 0.3682 0.0471 0.8203 1.0
O O55 2 0.4056 0.9005 0.5311 1.0
O O56 2 0.4984 0.2081 0.7985 1.0
]
|
[0.187,0.294,0.487,0.133,0.432,0.447,0.239,0.16,0.142,0.164,0.278,0.32,0.335,0.581,0.453,0.234,0.249,0.454,0.277,0.501,1.0,0.334,0.163,0.096,0.095,0.074,0.069,0.064,0.062,0.061,0.061,0.057,0.056,0.053,0.053,0.05,0.049,0.048,0.048,0.046]
|
COD
|
2216058
|
C13H12N4O3S3
|
data_[H48C52S12N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3650]
_cell_length_b [15.9560]
_cell_length_c [8.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13S3N4O3]
_chemical_formula_sum '[H48 C52 S12 N16 O12]'
_cell_volume [1543.8546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0262 0.0106 0.3218 1.0
H H1 4 0.0310 0.6637 0.4114 1.0
H H2 4 0.0363 0.7468 0.3126 1.0
H H3 4 0.0636 0.5827 0.8658 1.0
H H4 4 0.0750 0.5415 0.6992 1.0
H H5 4 0.1022 0.6671 0.2841 1.0
H H6 4 0.1297 0.1956 0.5938 1.0
H H7 4 0.2247 0.1960 0.3933 1.0
H H8 4 0.2484 0.5363 0.2407 1.0
H H9 4 0.3414 0.5361 0.0361 1.0
H H10 4 0.4181 0.1771 0.9160 1.0
H H11 4 0.4599 0.6430 0.4880 1.0
C C12 4 0.0297 0.5440 0.7749 1.0
C C13 4 0.0785 0.6983 0.3665 1.0
C C14 4 0.1727 0.1494 0.5821 1.0
C C15 4 0.1806 0.7254 0.5085 1.0
C C16 4 0.1810 0.0793 0.6852 1.0
C C17 4 0.2290 0.1494 0.4627 1.0
C C18 4 0.2437 0.0100 0.6702 1.0
C C19 4 0.2925 0.0799 0.4449 1.0
C C20 4 0.2993 0.0104 0.5485 1.0
C C21 4 0.3514 0.7388 0.7418 1.0
C C22 4 0.3552 0.0817 0.3201 1.0
C C23 4 0.4305 0.1279 0.1470 1.0
C C24 4 0.4766 0.1743 0.0265 1.0
S S25 4 0.1080 0.0776 0.8385 1.0
S S26 4 0.2748 0.6534 0.6341 1.0
S S27 4 0.4763 0.7205 0.9061 1.0
N N28 4 0.2079 0.6973 0.0493 1.0
N N29 4 0.3073 0.6891 0.1859 1.0
N N30 4 0.3686 0.1537 0.2358 1.0
N N31 4 0.4067 0.0161 0.2870 1.0
O O32 4 0.1006 0.1621 0.8943 1.0
O O33 4 0.1594 0.0148 0.9643 1.0
O O34 4 0.4584 0.0459 0.1689 1.0
]
|
[0.402,0.297,0.317,0.248,0.27,0.472,0.532,0.281,0.327,0.506,0.663,0.687,0.81,0.316,0.854,0.387,0.403,0.515,0.807,0.668,1.0,0.441,0.425,0.284,0.248,0.238,0.188,0.182,0.146,0.135,0.128,0.121,0.114,0.109,0.098,0.092,0.089,0.084,0.083,0.083]
|
COD
|
2011061
|
C20H20Cl11Fe2Sb3
|
data_[Fe4Sb6H40C40Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6150]
_cell_length_b [12.0000]
_cell_length_c [13.7890]
_cell_angle_alpha [80.0300]
_cell_angle_beta [84.4200]
_cell_angle_gamma [62.9200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2Sb3H20C20Cl11]
_chemical_formula_sum '[Fe4 Sb6 H40 C40 Cl22]'
_cell_volume [1685.0014]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0801 0.7373 0.9972 1.0
Fe Fe1 2 0.2324 0.6618 0.5132 1.0
Sb Sb2 2 0.3173 0.1085 0.5729 1.0
Sb Sb3 2 0.3767 0.2272 0.2109 1.0
Sb Sb4 2 0.4969 0.1530 0.8953 1.0
H H5 2 0.0107 0.2539 0.4031 1.0
H H6 2 0.0148 0.5877 0.1457 1.0
H H7 2 0.0390 0.9046 0.8236 1.0
H H8 2 0.0535 0.2525 0.1632 1.0
H H9 2 0.0659 0.7706 0.3556 1.0
H H10 2 0.0887 0.0346 0.9388 1.0
H H11 2 0.0979 0.8838 0.5909 1.0
H H12 2 0.1195 0.5323 0.9113 1.0
H H13 2 0.1447 0.5228 0.6528 1.0
H H14 2 0.1487 0.8586 0.1184 1.0
H H15 2 0.1655 0.5358 0.3983 1.0
H H16 2 0.1659 0.2028 0.9213 1.0
H H17 2 0.2096 0.6237 0.1710 1.0
H H18 2 0.2420 0.8383 0.3653 1.0
H H19 2 0.2655 0.7881 0.8890 1.0
H H20 2 0.3194 0.5581 0.9424 1.0
H H21 2 0.3290 0.7482 0.6432 1.0
H H22 2 0.3634 0.5206 0.6847 1.0
H H23 2 0.3976 0.4541 0.4262 1.0
H H24 2 0.4542 0.6406 0.4043 1.0
C C25 2 0.0193 0.6685 0.1303 1.0
C C26 2 0.0323 0.7293 0.8577 1.0
C C27 2 0.0372 0.1248 0.9153 1.0
C C28 2 0.0795 0.2169 0.9053 1.0
C C29 2 0.0800 0.7166 0.6126 1.0
C C30 2 0.0828 0.8146 0.8505 1.0
C C31 2 0.0942 0.8167 0.1149 1.0
C C32 2 0.1265 0.6886 0.1441 1.0
C C33 2 0.1273 0.6115 0.8988 1.0
C C34 2 0.1389 0.7917 0.6091 1.0
C C35 2 0.1562 0.7148 0.3732 1.0
C C36 2 0.1637 0.5958 0.6419 1.0
C C37 2 0.2070 0.7503 0.8864 1.0
C C38 2 0.2110 0.5880 0.3956 1.0
C C39 2 0.2367 0.6252 0.9166 1.0
C C40 2 0.2530 0.7512 0.3791 1.0
C C41 2 0.2649 0.7178 0.6376 1.0
C C42 2 0.2843 0.5943 0.6598 1.0
C C43 2 0.3370 0.5437 0.4107 1.0
C C44 2 0.3684 0.6450 0.4005 1.0
Cl Cl45 2 0.1486 0.3198 0.5479 1.0
Cl Cl46 2 0.1712 0.3606 0.2770 1.0
Cl Cl47 2 0.1919 0.0435 0.6968 1.0
Cl Cl48 2 0.2455 0.0417 0.4475 1.0
Cl Cl49 2 0.2707 0.3051 0.0453 1.0
Cl Cl50 2 0.2989 0.9819 0.1753 1.0
Cl Cl51 2 0.3924 0.9321 0.9278 1.0
Cl Cl52 2 0.3951 0.2341 0.7269 1.0
Cl Cl53 2 0.4485 0.3844 0.1799 1.0
Cl Cl54 2 0.4538 0.6735 0.1223 1.0
Cl Cl55 2 0.4729 0.1790 0.3990 1.0
]
|
[0.202,0.259,0.438,0.438,0.386,0.369,0.368,0.476,0.454,0.436,0.186,0.236,0.455,0.493,0.53,0.513,0.317,0.357,0.325,0.201,1.0,0.859,0.734,0.688,0.679,0.632,0.609,0.569,0.563,0.544,0.53,0.496,0.495,0.477,0.475,0.474,0.462,0.457,0.453,0.446]
|
COD
|
2230122
|
C22H13Br2NO2
|
data_[H52C88Br8N4O8]
loop_
_atom_type_symbol
_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 [10.8440]
_cell_length_b [18.5940]
_cell_length_c [9.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C22Br2NO2]
_chemical_formula_sum '[H52 C88 Br8 N4 O8]'
_cell_volume [1888.2694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0169 0.5671 0.2067 1.0
H H1 4 0.0385 0.6517 0.3852 1.0
H H2 4 0.0987 0.2459 0.1388 1.0
H H3 4 0.1053 0.7352 0.0353 1.0
H H4 4 0.1551 0.0701 0.4824 1.0
H H5 4 0.2470 0.6864 0.6741 1.0
H H6 4 0.2661 0.0735 0.1474 1.0
H H7 4 0.2748 0.2487 0.3198 1.0
H H8 4 0.3214 0.5520 0.3310 1.0
H H9 4 0.3816 0.5905 0.0607 1.0
H H10 4 0.3854 0.5035 0.8121 1.0
H H11 4 0.4353 0.6311 0.4920 1.0
H H12 4 0.4779 0.1687 0.2986 1.0
C C13 4 0.0285 0.1545 0.1939 1.0
C C14 4 0.0430 0.1033 0.2988 1.0
C C15 4 0.1123 0.2093 0.2064 1.0
C C16 4 0.1451 0.1052 0.4117 1.0
C C17 4 0.1900 0.7226 0.0653 1.0
C C18 4 0.2160 0.2119 0.3155 1.0
C C19 4 0.2331 0.6571 0.0260 1.0
C C20 4 0.2332 0.1595 0.4201 1.0
C C21 4 0.2750 0.7310 0.6499 1.0
C C22 4 0.2818 0.0177 0.9728 1.0
C C23 4 0.3009 0.0324 0.1166 1.0
C C24 4 0.3333 0.5427 0.4282 1.0
C C25 4 0.3549 0.6361 0.0806 1.0
C C26 4 0.3718 0.5141 0.7152 1.0
C C27 4 0.3999 0.7495 0.6988 1.0
C C28 4 0.4019 0.5897 0.5241 1.0
C C29 4 0.4021 0.1005 0.6051 1.0
C C30 4 0.4070 0.2232 0.5946 1.0
C C31 4 0.4223 0.5756 0.6720 1.0
C C32 4 0.4388 0.6829 0.1659 1.0
C C33 4 0.4904 0.6979 0.7827 1.0
C C34 4 0.4950 0.6260 0.7765 1.0
Br Br35 4 0.1217 0.5974 0.9000 1.0
Br Br36 4 0.1824 0.0805 0.8398 1.0
N N37 4 0.3412 0.1606 0.5375 1.0
O O38 4 0.3771 0.0390 0.5717 1.0
O O39 4 0.3833 0.2165 0.0533 1.0
]
|
[0.236,0.236,0.236,0.676,0.264,0.576,0.317,0.38,0.283,0.479,0.317,0.737,0.427,0.442,0.499,0.286,0.42,0.405,0.409,0.383,1.0,0.313,0.301,0.295,0.286,0.254,0.21,0.205,0.19,0.177,0.15,0.146,0.144,0.135,0.132,0.129,0.128,0.126,0.121,0.117]
|
COD
|
2017304
|
C15H15NOS
|
data_[H120C120S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3789]
_cell_length_b [9.6964]
_cell_length_c [30.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C15SNO]
_chemical_formula_sum '[H120 C120 S8 N8 O8]'
_cell_volume [2514.7004]
_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 0.0069 0.1653 0.0923 1.0
H H1 8 0.0166 0.1699 0.5321 1.0
H H2 8 0.0599 0.2311 0.7351 1.0
H H3 8 0.0733 0.5876 0.3434 1.0
H H4 8 0.1059 0.0139 0.2486 1.0
H H5 8 0.1389 0.0880 0.0184 1.0
H H6 8 0.1527 0.0627 0.8374 1.0
H H7 8 0.1652 0.6877 0.6293 1.0
H H8 8 0.1758 0.5514 0.0235 1.0
H H9 8 0.1821 0.5011 0.1081 1.0
H H10 8 0.1873 0.5194 0.8926 1.0
H H11 8 0.1903 0.6376 0.2799 1.0
H H12 8 0.2159 0.5327 0.4900 1.0
H H13 8 0.2177 0.6007 0.7704 1.0
H H14 8 0.2272 0.6970 0.1931 1.0
C C15 8 0.0079 0.5713 0.8030 1.0
C C16 8 0.0313 0.0037 0.6592 1.0
C C17 8 0.0802 0.7011 0.9553 1.0
C C18 8 0.0844 0.1832 0.7091 1.0
C C19 8 0.0856 0.7042 0.4206 1.0
C C20 8 0.1453 0.5224 0.7765 1.0
C C21 8 0.1574 0.0464 0.6341 1.0
C C22 8 0.1751 0.5373 0.3396 1.0
C C23 8 0.2087 0.0680 0.3765 1.0
C C24 8 0.2107 0.2261 0.6843 1.0
C C25 8 0.2254 0.6590 0.9687 1.0
C C26 8 0.2350 0.0578 0.0031 1.0
C C27 8 0.2354 0.0888 0.3000 1.0
C C28 8 0.2356 0.6745 0.4076 1.0
C C29 8 0.2476 0.1579 0.6465 1.0
S S30 8 0.1279 0.2353 0.9379 1.0
N N31 8 0.0597 0.1131 0.3553 1.0
O O32 8 0.1199 0.1836 0.3174 1.0
]
|
[0.328,0.254,0.268,0.133,0.28,0.235,0.257,0.255,0.224,0.182,0.213,0.191,0.173,0.47,0.853,0.418,0.588,0.508,0.485,0.422,1.0,0.908,0.746,0.522,0.419,0.389,0.381,0.368,0.344,0.341,0.313,0.297,0.261,0.247,0.24,0.214,0.213,0.206,0.202,0.194]
|
COD
|
2206235
|
C17H17NO4
|
data_[H68C68N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.5690]
_cell_length_b [10.7230]
_cell_length_c [15.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C17NO4]
_chemical_formula_sum '[H68 C68 N4 O16]'
_cell_volume [1581.8109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0072 0.7134 0.1744 0.61
H H1 4 0.0164 0.6318 0.1703 0.39
H H2 4 0.0229 0.6159 0.5370 1.0
H H3 4 0.0238 0.6280 0.7989 1.0
H H4 4 0.0387 0.9496 0.1093 0.39
H H5 4 0.0729 0.0112 0.1125 0.61
H H6 4 0.1018 0.7317 0.6742 1.0
H H7 4 0.1150 0.9978 0.2501 0.39
H H8 4 0.1304 0.4360 0.4847 1.0
H H9 4 0.1336 0.9043 0.8476 1.0
H H10 4 0.1385 0.4941 0.6453 1.0
H H11 4 0.1485 0.1025 0.2388 0.61
H H12 4 0.1685 0.7398 0.9387 1.0
H H13 4 0.1846 0.3724 0.8417 0.61
H H14 4 0.2021 0.3300 0.8579 0.39
H H15 4 0.2058 0.2336 0.5651 1.0
H H16 4 0.2194 0.7195 0.2171 0.39
H H17 4 0.2262 0.4937 0.9760 1.0
H H18 4 0.2290 0.2570 0.0250 1.0
H H19 4 0.2336 0.4148 0.1390 1.0
H H20 4 0.2368 0.0963 0.8757 1.0
H H21 4 0.2388 0.7205 0.2182 0.61
C C22 4 0.0080 0.0535 0.1464 0.61
C C23 4 0.0116 0.5030 0.3552 0.39
C C24 4 0.0330 0.0320 0.2274 0.39
C C25 4 0.0364 0.6742 0.2251 0.61
C C26 4 0.0470 0.6120 0.2258 0.39
C C27 4 0.0550 0.1093 0.2229 0.61
C C28 4 0.0831 0.0370 0.6323 1.0
C C29 4 0.0951 0.8299 0.5050 1.0
C C30 4 0.1251 0.6115 0.5397 1.0
C C31 4 0.1336 0.5575 0.3830 1.0
C C32 4 0.1558 0.0540 0.5465 1.0
C C33 4 0.1657 0.5794 0.6328 1.0
C C34 4 0.1690 0.6660 0.2528 0.39
C C35 4 0.1717 0.9519 0.4902 1.0
C C36 4 0.1732 0.5162 0.4725 1.0
C C37 4 0.1740 0.6780 0.2523 0.61
C C38 4 0.1878 0.9146 0.8971 1.0
C C39 4 0.2068 0.8173 0.9517 1.0
C C40 4 0.2150 0.6370 0.3356 0.39
C C41 4 0.2165 0.1669 0.5271 1.0
C C42 4 0.2211 0.6218 0.3277 0.61
C C43 4 0.2488 0.0306 0.9144 1.0
N N44 4 0.1798 0.7363 0.5219 1.0
O O45 4 0.0259 0.1419 0.6589 1.0
O O46 4 0.0303 0.3284 0.9985 1.0
O O47 4 0.0804 0.9409 0.6724 1.0
O O48 4 0.1011 0.6603 0.6932 1.0
]
|
[0.216,0.388,0.226,0.317,0.337,0.243,0.22,0.211,0.127,0.247,0.26,0.218,0.467,0.184,0.335,0.112,0.297,0.462,0.384,0.554,1.0,0.571,0.55,0.488,0.464,0.429,0.409,0.393,0.389,0.338,0.281,0.268,0.264,0.26,0.258,0.241,0.24,0.226,0.197,0.196]
|
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