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
|
2212488
|
C14H15N3O4
|
data_[H60C56N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3230]
_cell_length_b [7.1147]
_cell_length_c [14.5890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N3O4]
_chemical_formula_sum '[H60 C56 N12 O16]'
_cell_volume [1355.5008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0213 0.7235 0.6423 1.0
H H1 4 0.0720 0.7460 0.4065 1.0
H H2 4 0.0857 0.1491 0.1799 1.0
H H3 4 0.1860 0.0007 0.0081 1.0
H H4 4 0.1954 0.6195 0.9986 1.0
H H5 4 0.2021 0.1295 0.7482 1.0
H H6 4 0.2050 0.5865 0.5991 1.0
H H7 4 0.2135 0.6987 0.7469 1.0
H H8 4 0.3281 0.0898 0.9244 1.0
H H9 4 0.3371 0.6686 0.0939 1.0
H H10 4 0.3457 0.1795 0.2151 1.0
H H11 4 0.3944 0.5622 0.4867 1.0
H H12 4 0.4328 0.0251 0.9012 1.0
H H13 4 0.4873 0.2367 0.5607 1.0
H H14 4 0.4886 0.7407 0.2088 1.0
C C15 4 0.0233 0.6662 0.8795 1.0
C C16 4 0.0334 0.6484 0.1509 1.0
C C17 4 0.0431 0.0254 0.3901 1.0
C C18 4 0.0702 0.2238 0.6723 1.0
C C19 4 0.1402 0.0893 0.7123 1.0
C C20 4 0.1414 0.1121 0.4392 1.0
C C21 4 0.3282 0.5600 0.7831 1.0
C C22 4 0.3638 0.5515 0.0836 1.0
C C23 4 0.3735 0.5149 0.4242 1.0
C C24 4 0.3787 0.0970 0.2607 1.0
C C25 4 0.3794 0.6868 0.8504 1.0
C C26 4 0.4697 0.5084 0.1278 1.0
C C27 4 0.4786 0.1325 0.3057 1.0
C C28 4 0.4792 0.6528 0.8946 1.0
N N29 4 0.1237 0.5945 0.2022 1.0
N N30 4 0.2105 0.5038 0.9907 1.0
N N31 4 0.3065 0.0666 0.5311 1.0
O O32 4 0.1566 0.2186 0.9306 1.0
O O33 4 0.1892 0.6016 0.5396 1.0
O O34 4 0.2296 0.5897 0.7387 1.0
O O35 4 0.3219 0.6600 0.3651 1.0
]
|
[0.366,0.51,0.9,0.414,0.311,0.111,0.456,0.656,0.795,0.837,0.376,0.443,0.468,0.719,0.151,0.744,0.441,0.821,0.727,0.445,1.0,0.417,0.244,0.212,0.207,0.198,0.179,0.174,0.171,0.152,0.142,0.123,0.119,0.105,0.099,0.096,0.088,0.087,0.086,0.084]
|
COD
|
2231046
|
C19H19ClN4OS
|
data_[H152C152S8N32Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [29.0230]
_cell_length_b [7.5610]
_cell_length_c [18.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C19SN4ClO]
_chemical_formula_sum '[H152 C152 S8 N32 Cl8 O8]'
_cell_volume [3780.0840]
_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 0.0141 0.0381 0.6398 1.0
H H1 8 0.0313 0.3333 0.6199 1.0
H H2 8 0.0614 0.0345 0.3485 1.0
H H3 8 0.0647 0.3617 0.2643 1.0
H H4 8 0.0837 0.2115 0.0170 1.0
H H5 8 0.0953 0.3494 0.1363 1.0
H H6 8 0.0985 0.0924 0.5125 1.0
H H7 8 0.1083 0.4716 0.2510 1.0
H H8 8 0.1105 0.3619 0.4024 1.0
H H9 8 0.1194 0.1847 0.8565 1.0
H H10 8 0.1269 0.2557 0.6273 1.0
H H11 8 0.1405 0.1181 0.7468 1.0
H H12 8 0.1997 0.0750 0.4864 1.0
H H13 8 0.2064 0.2530 0.1010 1.0
H H14 8 0.2080 0.0760 0.1497 1.0
H H15 8 0.2186 0.0220 0.9384 1.0
H H16 8 0.2201 0.3195 0.2334 1.0
H H17 8 0.2305 0.2940 0.7420 1.0
H H18 8 0.2345 0.1155 0.7908 1.0
C C19 8 0.0009 0.3026 0.6254 1.0
C C20 8 0.0094 0.1279 0.8632 1.0
C C21 8 0.0336 0.4323 0.8778 1.0
C C22 8 0.0542 0.0852 0.8561 1.0
C C23 8 0.0787 0.3939 0.8698 1.0
C C24 8 0.0886 0.2165 0.8602 1.0
C C25 8 0.0948 0.1447 0.0636 1.0
C C26 8 0.1004 0.3831 0.2849 1.0
C C27 8 0.1020 0.2267 0.1346 1.0
C C28 8 0.1038 0.0357 0.5610 1.0
C C29 8 0.1139 0.4590 0.3674 1.0
C C30 8 0.1189 0.1303 0.2035 1.0
C C31 8 0.1207 0.1327 0.6292 1.0
C C32 8 0.1269 0.2114 0.2816 1.0
C C33 8 0.1286 0.0512 0.7002 1.0
C C34 8 0.1982 0.4778 0.4647 1.0
C C35 8 0.2280 0.1757 0.1420 1.0
C C36 8 0.2325 0.3954 0.8850 1.0
C C37 8 0.2475 0.2808 0.2174 1.0
S S38 8 0.1900 0.3839 0.5427 1.0
N N39 8 0.1651 0.4849 0.8944 1.0
N N40 8 0.1860 0.4083 0.8438 1.0
N N41 8 0.2125 0.0342 0.9829 1.0
N N42 8 0.2412 0.4624 0.9581 1.0
Cl Cl43 8 0.0192 0.3492 0.3937 1.0
O O44 8 0.1520 0.1384 0.3407 1.0
]
|
[0.229,0.335,0.736,0.464,0.224,0.58,0.898,0.304,0.721,0.282,0.493,0.628,0.69,0.341,0.411,0.565,0.466,0.674,0.289,0.212,1.0,0.556,0.465,0.457,0.453,0.449,0.447,0.403,0.393,0.393,0.329,0.328,0.297,0.247,0.239,0.237,0.224,0.218,0.217,0.215]
|
COD
|
2013233
|
C12H44Cl6Gd2N4O40
|
data_[Gd2C12N4Cl6O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [11.0570]
_cell_length_b [11.0584]
_cell_length_c [11.3390]
_cell_angle_alpha [78.4200]
_cell_angle_beta [64.6890]
_cell_angle_gamma [65.6960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdC6N2Cl3O20]
_chemical_formula_sum '[Gd2 C12 N4 Cl6 O40]'
_cell_volume [1141.7565]
_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 0.2184 0.0053 0.9038 1.0
C C1 2 0.0090 0.7250 0.7060 0.5
C C2 2 0.0120 0.7710 0.4017 0.5
C C3 2 0.0270 0.6390 0.7870 0.5
C C4 2 0.0270 0.6500 0.3100 0.5
C C5 2 0.0773 0.8140 0.8391 1.0
C C6 2 0.0943 0.8223 0.1600 1.0
C C7 2 0.1166 0.7264 0.2689 1.0
C C8 2 0.1178 0.7094 0.7505 1.0
N N9 2 0.2696 0.6517 0.6781 1.0
N N10 2 0.2707 0.6566 0.2412 1.0
Cl Cl11 2 0.2908 0.9289 0.3867 1.0
Cl Cl12 2 0.3376 0.4286 0.9752 1.0
Cl Cl13 2 0.3466 0.3720 0.4737 1.0
O O14 2 0.0286 0.1246 0.8399 1.0
O O15 2 0.0483 0.1351 0.0833 1.0
O O16 2 0.1817 0.8449 0.8280 1.0
O O17 2 0.2039 0.8465 0.0760 1.0
O O18 2 0.2067 0.9901 0.3117 1.0
O O19 2 0.2170 0.5460 0.0190 0.4
O O20 2 0.2260 0.8670 0.5030 0.4
O O21 2 0.2599 0.3854 0.4048 0.7
O O22 2 0.2677 0.2066 0.8349 1.0
O O23 2 0.2690 0.3360 0.0340 0.4
O O24 2 0.2710 0.3693 0.6088 0.7
O O25 2 0.3364 0.0180 0.6642 1.0
O O26 2 0.3464 0.0275 0.0307 1.0
O O27 2 0.3610 0.0030 0.4080 0.4
O O28 2 0.3861 0.4851 0.4409 0.7
O O29 2 0.3920 0.4330 0.8370 0.4
O O30 2 0.4170 0.8200 0.2950 0.4
O O31 2 0.4420 0.4140 0.0310 0.4
O O32 2 0.4585 0.8354 0.8341 1.0
O O33 2 0.4620 0.2541 0.4390 0.7
O O34 2 0.1930 0.9778 0.5196 0.6
O O35 2 0.2160 0.4760 0.4830 0.3
O O36 2 0.2160 0.4260 0.9660 0.6
O O37 2 0.3030 0.4550 0.0990 0.6
O O38 2 0.3310 0.2490 0.5010 0.3
O O39 2 0.3340 0.7793 0.4059 0.6
O O40 2 0.3970 0.5190 0.8810 0.6
O O41 2 0.4030 0.3940 0.5550 0.3
O O42 2 0.4140 0.9570 0.3460 0.6
O O43 2 0.4410 0.2989 0.9505 0.6
O O44 2 0.4480 0.3740 0.3410 0.3
]
|
[0.231,0.226,0.23,0.253,0.277,0.212,0.265,0.352,0.279,0.467,0.286,0.405,0.365,0.26,0.426,0.354,0.195,0.293,0.47,0.349,1.0,0.986,0.896,0.728,0.696,0.618,0.395,0.367,0.348,0.336,0.33,0.323,0.265,0.256,0.254,0.252,0.249,0.243,0.242,0.24]
|
COD
|
2016187
|
C19H13N5
|
data_[H52C76N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6377]
_cell_length_b [10.1397]
_cell_length_c [21.9181]
_cell_angle_alpha [103.3552]
_cell_angle_beta [93.4394]
_cell_angle_gamma [89.9960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C19N5]
_chemical_formula_sum '[H52 C76 N20]'
_cell_volume [1432.5617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0033 0.3419 0.0460 1.0
H H1 2 0.0325 0.0404 0.9025 1.0
H H2 2 0.0422 0.3923 0.7470 1.0
H H3 2 0.0852 0.6526 0.1512 1.0
H H4 2 0.1188 0.8604 0.7352 1.0
H H5 2 0.1515 0.6242 0.8385 1.0
H H6 2 0.1524 0.4160 0.9648 1.0
H H7 2 0.1783 0.1961 0.0992 1.0
H H8 2 0.1866 0.9030 0.9715 1.0
H H9 2 0.1945 0.2510 0.2696 1.0
H H10 2 0.2024 0.1324 0.7958 1.0
H H11 2 0.2076 0.7513 0.0672 1.0
H H12 2 0.2310 0.0008 0.2297 1.0
H H13 2 0.2326 0.7523 0.2776 1.0
H H14 2 0.2874 0.0984 0.3970 1.0
H H15 2 0.2918 0.4675 0.2226 1.0
H H16 2 0.3136 0.6725 0.4337 1.0
H H17 2 0.3301 0.4508 0.5314 1.0
H H18 2 0.3378 0.3428 0.6932 1.0
H H19 2 0.3416 0.9214 0.5266 1.0
H H20 2 0.3569 0.7748 0.6651 1.0
H H21 2 0.4033 0.6492 0.7735 1.0
H H22 2 0.4224 0.4939 0.3462 1.0
H H23 2 0.4695 0.2943 0.4491 1.0
H H24 2 0.4946 0.1149 0.7406 1.0
H H25 2 0.4977 0.8708 0.4088 1.0
C C26 2 0.0295 0.5499 0.6170 1.0
C C27 2 0.0438 0.1425 0.4512 1.0
C C28 2 0.0475 0.0814 0.6246 1.0
C C29 2 0.0494 0.3121 0.7148 1.0
C C30 2 0.0671 0.3409 0.5264 1.0
C C31 2 0.0901 0.7788 0.7044 1.0
C C32 2 0.0948 0.2863 0.2981 1.0
C C33 2 0.1155 0.7757 0.3004 1.0
C C34 2 0.1284 0.4054 0.3439 1.0
C C35 2 0.1350 0.3131 0.0348 1.0
C C36 2 0.1650 0.0048 0.9006 1.0
C C37 2 0.2137 0.6385 0.1341 1.0
C C38 2 0.2217 0.3577 0.9869 1.0
C C39 2 0.2237 0.2834 0.6834 1.0
C C40 2 0.2258 0.1632 0.6364 1.0
C C41 2 0.2328 0.5969 0.4119 1.0
C C42 2 0.2331 0.1619 0.4307 1.0
C C43 2 0.2334 0.7258 0.6623 1.0
C C44 2 0.2371 0.2272 0.0665 1.0
C C45 2 0.2512 0.9292 0.9385 1.0
C C46 2 0.2584 0.3706 0.5101 1.0
C C47 2 0.2738 0.5768 0.8416 1.0
C C48 2 0.2794 0.9840 0.5590 1.0
C C49 2 0.2823 0.6924 0.0877 1.0
C C50 2 0.2942 0.4992 0.3636 1.0
C C51 2 0.3102 0.0211 0.8575 1.0
C C52 2 0.3153 0.0839 0.8074 1.0
C C53 2 0.3389 0.2780 0.4616 1.0
C C54 2 0.3484 0.9964 0.2067 1.0
C C55 2 0.3690 0.0981 0.5941 1.0
C C56 2 0.3714 0.5571 0.1524 1.0
C C57 2 0.3955 0.4758 0.1956 1.0
C C58 2 0.4156 0.3125 0.9730 1.0
C C59 2 0.4243 0.5922 0.8021 1.0
C C60 2 0.4288 0.1890 0.0483 1.0
C C61 2 0.4644 0.4359 0.8851 1.0
C C62 2 0.4863 0.9515 0.8715 1.0
C C63 2 0.4875 0.0738 0.7752 1.0
N N64 2 0.0359 0.5721 0.4253 1.0
N N65 2 0.0378 0.7698 0.5020 1.0
N N66 2 0.0837 0.9701 0.5764 1.0
N N67 2 0.1214 0.8919 0.3453 1.0
N N68 2 0.2093 0.6102 0.6180 1.0
N N69 2 0.2898 0.4995 0.8840 1.0
N N70 2 0.3449 0.0589 0.1584 1.0
N N71 2 0.4488 0.8956 0.9223 1.0
N N72 2 0.4776 0.6488 0.0744 1.0
N N73 2 0.4826 0.7682 0.9972 1.0
]
|
[0.314,0.314,0.269,0.269,0.287,0.287,0.153,0.346,0.346,0.304,0.304,0.158,0.58,0.581,0.239,0.239,0.547,0.547,0.65,0.65,1.0,0.995,0.886,0.866,0.766,0.731,0.645,0.499,0.476,0.463,0.457,0.448,0.425,0.42,0.32,0.318,0.22,0.213,0.165,0.164]
|
COD
|
2104682
|
C28H26FeO4
|
data_[Fe4H104C112O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1028]
_cell_length_b [9.6826]
_cell_length_c [25.3805]
_cell_angle_alpha [83.6830]
_cell_angle_beta [82.2000]
_cell_angle_gamma [89.4600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH26(C7O)4]
_chemical_formula_sum '[Fe4 H104 C112 O16]'
_cell_volume [2202.8178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1551 0.9901 0.5908 1.0
Fe Fe1 2 0.3454 0.5348 0.4094 1.0
H H2 2 0.0020 0.5818 0.9121 1.0
H H3 2 0.0211 0.0628 0.1714 1.0
H H4 2 0.0537 0.4655 0.4293 1.0
H H5 2 0.0543 0.8796 0.0151 1.0
H H6 2 0.0575 0.4924 0.6489 1.0
H H7 2 0.0616 0.8018 0.5311 1.0
H H8 2 0.0646 0.2951 0.9226 1.0
H H9 2 0.0840 0.0425 0.2576 1.0
H H10 2 0.1063 0.9736 0.3465 1.0
H H11 2 0.1148 0.0037 0.4440 1.0
H H12 2 0.1150 0.1453 0.9052 1.0
H H13 2 0.1228 0.9441 0.0619 1.0
H H14 2 0.1274 0.3168 0.0178 1.0
H H15 2 0.1320 0.5206 0.0618 1.0
H H16 2 0.1432 0.4755 0.7316 1.0
H H17 2 0.1504 0.2285 0.5241 1.0
H H18 2 0.1580 0.2265 0.0719 1.0
H H19 2 0.1670 0.3367 0.2243 1.0
H H20 2 0.1753 0.7946 0.0455 1.0
H H21 2 0.1772 0.5285 0.5066 1.0
H H22 2 0.1774 0.2495 0.6213 1.0
H H23 2 0.1802 0.7121 0.6131 1.0
H H24 2 0.1845 0.8003 0.2076 1.0
H H25 2 0.2199 0.6103 0.9619 1.0
H H26 2 0.2242 0.1780 0.7083 1.0
H H27 2 0.2323 0.3188 0.3096 1.0
H H28 2 0.2703 0.7239 0.6952 1.0
H H29 2 0.2721 0.7811 0.2894 1.0
H H30 2 0.2808 0.3341 0.0407 1.0
H H31 2 0.3143 0.1577 0.7901 1.0
H H32 2 0.3173 0.8096 0.3766 1.0
H H33 2 0.3199 0.0346 0.4933 1.0
H H34 2 0.3294 0.2663 0.3913 1.0
H H35 2 0.3356 0.7055 0.7811 1.0
H H36 2 0.3418 0.0844 0.9557 1.0
H H37 2 0.3420 0.7398 0.4743 1.0
H H38 2 0.3557 0.0891 0.2690 1.0
H H39 2 0.3566 0.5259 0.9348 1.0
H H40 2 0.3569 0.8173 0.9429 1.0
H H41 2 0.3684 0.5919 0.9892 1.0
H H42 2 0.3726 0.8412 0.1019 1.0
H H43 2 0.3844 0.4693 0.5562 1.0
H H44 2 0.3875 0.2398 0.9312 1.0
H H45 2 0.3952 0.3960 0.6541 1.0
H H46 2 0.4148 0.4260 0.7435 1.0
H H47 2 0.4253 0.9972 0.0797 1.0
H H48 2 0.4439 0.0663 0.3508 1.0
H H49 2 0.4474 0.3188 0.4719 1.0
H H50 2 0.4475 0.9336 0.5708 1.0
H H51 2 0.4677 0.1647 0.9788 1.0
H H52 2 0.4808 0.4092 0.8292 1.0
H H53 2 0.4992 0.7346 0.9186 1.0
C C54 2 0.0017 0.9066 0.7501 1.0
C C55 2 0.0081 0.4324 0.6780 1.0
C C56 2 0.0108 0.6651 0.2297 1.0
C C57 2 0.0300 0.2091 0.9103 1.0
C C58 2 0.0392 0.8949 0.8014 1.0
C C59 2 0.0428 0.8349 0.5652 1.0
C C60 2 0.0490 0.8608 0.6546 1.0
C C61 2 0.0516 0.0397 0.3661 1.0
C C62 2 0.0534 0.3205 0.8212 1.0
C C63 2 0.0562 0.0561 0.4208 1.0
C C64 2 0.0594 0.4223 0.7272 1.0
C C65 2 0.0878 0.8446 0.7094 1.0
C C66 2 0.0910 0.8581 0.0496 1.0
C C67 2 0.1073 0.4287 0.0821 1.0
C C68 2 0.1089 0.7842 0.6113 1.0
C C69 2 0.1157 0.6448 0.3298 1.0
C C70 2 0.1200 0.5414 0.4282 1.0
C C71 2 0.1350 0.7407 0.2367 1.0
C C72 2 0.1649 0.8215 0.8132 1.0
C C73 2 0.1656 0.6395 0.3824 1.0
C C74 2 0.1741 0.3169 0.0504 1.0
C C75 2 0.1865 0.7297 0.2856 1.0
C C76 2 0.1896 0.5761 0.4715 1.0
C C77 2 0.2076 0.8178 0.8678 1.0
C C78 2 0.2116 0.7686 0.7222 1.0
C C79 2 0.2125 0.1735 0.5451 1.0
C C80 2 0.2279 0.1851 0.5997 1.0
C C81 2 0.2505 0.7572 0.7733 1.0
C C82 2 0.2515 0.3855 0.2309 1.0
C C83 2 0.2677 0.7339 0.3987 1.0
C C84 2 0.2819 0.6948 0.4535 1.0
C C85 2 0.2901 0.4870 0.1348 1.0
C C86 2 0.2907 0.3747 0.2815 1.0
C C87 2 0.3072 0.0646 0.5281 1.0
C C88 2 0.3112 0.1253 0.7125 1.0
C C89 2 0.3282 0.6048 0.9551 1.0
C C90 2 0.3320 0.0835 0.6165 1.0
C C91 2 0.3350 0.4677 0.1890 1.0
C C92 2 0.3639 0.1123 0.7614 1.0
C C93 2 0.3792 0.0084 0.5714 1.0
C C94 2 0.3832 0.0625 0.6690 1.0
C C95 2 0.3895 0.7370 0.9233 1.0
C C96 2 0.3986 0.3389 0.3919 1.0
C C97 2 0.4157 0.4449 0.2927 1.0
C C98 2 0.4242 0.1509 0.9465 1.0
C C99 2 0.4405 0.0335 0.2736 1.0
C C100 2 0.4413 0.5128 0.5785 1.0
C C101 2 0.4449 0.9788 0.1807 1.0
C C102 2 0.4477 0.4722 0.6334 1.0
C C103 2 0.4546 0.4364 0.3471 1.0
C C104 2 0.4592 0.9048 0.0939 1.0
C C105 2 0.4603 0.5363 0.1992 1.0
C C106 2 0.4639 0.3688 0.4372 1.0
C C107 2 0.4897 0.0327 0.7689 1.0
C C108 2 0.4928 0.0195 0.3224 1.0
C C109 2 0.5000 0.4742 0.7498 1.0
O O110 2 0.0314 0.7585 0.1397 1.0
O O111 2 0.1363 0.8673 0.9049 1.0
O O112 2 0.1620 0.4215 0.1331 1.0
O O113 2 0.1699 0.3725 0.8270 1.0
O O114 2 0.3285 0.0353 0.1746 1.0
O O115 2 0.3381 0.7534 0.8711 1.0
O O116 2 0.3586 0.5549 0.0964 1.0
O O117 2 0.4732 0.0845 0.8579 1.0
]
|
[0.304,0.448,0.188,0.35,0.204,0.234,0.258,0.451,0.205,0.245,0.17,0.26,0.55,0.333,0.269,0.174,0.545,0.233,0.273,0.575,1.0,0.759,0.681,0.678,0.641,0.63,0.598,0.585,0.581,0.577,0.57,0.541,0.525,0.513,0.51,0.474,0.466,0.465,0.457,0.44]
|
COD
|
2236471
|
C16H16CuN2O6
|
data_[Cu2H32C32N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4906]
_cell_length_b [4.8997]
_cell_length_c [20.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH16C16(NO3)2]
_chemical_formula_sum '[Cu2 H32 C32 N4 O12]'
_cell_volume [784.6665]
_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 0.0552 0.0836 0.2155 1.0
H H2 4 0.2324 0.6186 0.3135 1.0
H H3 4 0.3005 0.5140 0.6925 1.0
H H4 4 0.3080 0.7121 0.5745 1.0
H H5 4 0.3415 0.1860 0.2595 1.0
H H6 4 0.3810 0.5700 0.8957 1.0
H H7 4 0.3986 0.2210 0.9786 1.0
H H8 4 0.4503 0.1780 0.2053 1.0
C C9 4 0.0043 0.7101 0.3183 1.0
C C10 4 0.0097 0.0698 0.4028 1.0
C C11 4 0.0798 0.1252 0.6492 1.0
C C12 4 0.1772 0.7313 0.3357 1.0
C C13 4 0.1840 0.0881 0.4197 1.0
C C14 4 0.2657 0.5838 0.8848 1.0
C C15 4 0.2874 0.2247 0.9718 1.0
C C16 4 0.3436 0.1661 0.2083 1.0
N N17 4 0.2315 0.0566 0.0073 1.0
O O18 4 0.0776 0.7223 0.0683 1.0
O O19 4 0.2482 0.1275 0.6623 1.0
O O20 4 0.3529 0.6076 0.5545 1.0
]
|
[0.248,0.296,0.321,0.203,0.648,0.259,0.628,0.332,0.628,0.875,0.504,0.875,0.315,0.747,0.287,0.9,0.497,0.88,0.59,0.507,1.0,0.782,0.699,0.678,0.508,0.483,0.459,0.435,0.425,0.424,0.365,0.363,0.287,0.259,0.258,0.251,0.249,0.211,0.188,0.18]
|
COD
|
2210589
|
C18H14O6S2
|
data_[H28C36S4O12]
loop_
_atom_type_symbol
_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 [8.2250]
_cell_length_b [10.6640]
_cell_length_c [12.4930]
_cell_angle_alpha [101.1250]
_cell_angle_beta [109.0460]
_cell_angle_gamma [110.3460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9SO3]
_chemical_formula_sum '[H28 C36 S4 O12]'
_cell_volume [911.2828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0486 0.6689 0.4179 1.0
H H1 2 0.0529 0.3226 0.0648 1.0
H H2 2 0.0965 0.4356 0.4760 1.0
H H3 2 0.1000 0.3009 0.3118 1.0
H H4 2 0.1009 0.7196 0.1403 1.0
H H5 2 0.1911 0.0556 0.6397 1.0
H H6 2 0.2016 0.9142 0.4751 1.0
H H7 2 0.2626 0.9965 0.0621 1.0
H H8 2 0.2889 0.6794 0.8420 1.0
H H9 2 0.3024 0.4975 0.9107 1.0
H H10 2 0.4107 0.7286 0.7058 1.0
H H11 2 0.4302 0.3558 0.8389 1.0
H H12 2 0.4564 0.4072 0.3643 1.0
H H13 2 0.4857 0.9218 0.1585 1.0
C C14 2 0.0313 0.3934 0.0381 1.0
C C15 2 0.0380 0.3367 0.4526 1.0
C C16 2 0.0415 0.2573 0.3557 1.0
C C17 2 0.0422 0.8883 0.6770 1.0
C C18 2 0.0488 0.7255 0.4848 1.0
C C19 2 0.0601 0.6317 0.0835 1.0
C C20 2 0.0898 0.5244 0.1190 1.0
C C21 2 0.1341 0.9567 0.6162 1.0
C C22 2 0.1387 0.8723 0.5179 1.0
C C23 2 0.3431 0.6247 0.8140 1.0
C C24 2 0.3502 0.5155 0.8544 1.0
C C25 2 0.3581 0.9974 0.0375 1.0
C C26 2 0.3697 0.0426 0.9433 1.0
C C27 2 0.4153 0.6539 0.7327 1.0
C C28 2 0.4277 0.4313 0.8127 1.0
C C29 2 0.4908 0.9535 0.0948 1.0
C C30 2 0.4945 0.5731 0.6910 1.0
C C31 2 0.4988 0.5378 0.2687 1.0
S S32 2 0.0246 0.9872 0.7984 1.0
S S33 2 0.3975 0.6402 0.3225 1.0
O O34 2 0.0533 0.1047 0.1441 1.0
O O35 2 0.0563 0.9223 0.2366 1.0
O O36 2 0.1719 0.5440 0.2434 1.0
O O37 2 0.2428 0.0963 0.8871 1.0
O O38 2 0.4199 0.6432 0.4402 1.0
O O39 2 0.4517 0.7681 0.2965 1.0
]
|
[0.203,0.284,0.241,0.21,0.198,0.258,0.272,0.398,0.21,0.264,0.146,0.334,0.243,0.344,0.496,0.224,0.317,0.267,0.298,0.178,1.0,0.953,0.94,0.799,0.682,0.575,0.513,0.513,0.456,0.398,0.387,0.385,0.357,0.356,0.319,0.299,0.295,0.293,0.261,0.255]
|
COD
|
2225285
|
C16H18O8Pb
|
data_[H36Pb2C32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4610]
_cell_length_b [10.7210]
_cell_length_c [11.7010]
_cell_angle_alpha [109.7200]
_cell_angle_beta [90.1000]
_cell_angle_gamma [102.9200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18Pb(C2O)8]
_chemical_formula_sum '[H36 Pb2 C32 O16]'
_cell_volume [855.7144]
_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 0.0530 0.6059 0.5753 1.0
H H1 2 0.0871 0.1741 0.1833 1.0
H H2 2 0.1097 0.7201 0.0523 1.0
H H3 2 0.1198 0.4783 0.1825 1.0
H H4 2 0.1689 0.3082 0.8535 1.0
H H5 2 0.1781 0.4777 0.3108 1.0
H H6 2 0.2282 0.8849 0.7740 1.0
H H7 2 0.2304 0.2339 0.5939 1.0
H H8 2 0.2721 0.5388 0.9460 1.0
H H9 2 0.3345 0.0388 0.8206 1.0
H H10 2 0.3478 0.1088 0.0996 1.0
H H11 2 0.3558 0.6801 0.5442 1.0
H H12 2 0.3572 0.8824 0.0332 1.0
H H13 2 0.3977 0.6548 0.1537 1.0
H H14 2 0.4135 0.3313 0.3348 1.0
H H15 2 0.4140 0.2720 0.5839 1.0
H H16 2 0.4709 0.3217 0.9254 1.0
H H17 2 0.4838 0.4065 0.1711 1.0
Pb Pb18 2 0.2381 0.9702 0.3980 1.0
C C19 2 0.0509 0.1495 0.8706 1.0
C C20 2 0.0589 0.0131 0.8285 1.0
C C21 2 0.0910 0.0828 0.1580 1.0
C C22 2 0.0981 0.5484 0.7178 1.0
C C23 2 0.0988 0.5111 0.2682 1.0
C C24 2 0.1053 0.8114 0.0786 1.0
C C25 2 0.1459 0.6010 0.6257 1.0
C C26 2 0.1551 0.6662 0.3155 1.0
C C27 2 0.2257 0.9743 0.7722 1.0
C C28 2 0.2342 0.9709 0.6418 1.0
C C29 2 0.2403 0.5481 0.7949 1.0
C C30 2 0.2474 0.0435 0.1069 1.0
C C31 2 0.2530 0.9083 0.0675 1.0
C C32 2 0.3273 0.6461 0.6070 1.0
C C33 2 0.4221 0.5938 0.7770 1.0
C C34 2 0.4641 0.6410 0.6797 1.0
O O35 2 0.0385 0.7334 0.3577 1.0
O O36 2 0.0917 0.9717 0.5858 1.0
O O37 2 0.1923 0.5007 0.8890 1.0
O O38 2 0.2005 0.2407 0.8563 1.0
O O39 2 0.3112 0.2332 0.5439 1.0
O O40 2 0.3202 0.7239 0.3111 1.0
O O41 2 0.3796 0.9637 0.5899 1.0
O O42 2 0.4261 0.6318 0.0817 1.0
]
|
[0.287,0.296,0.201,0.289,0.273,0.362,0.346,0.303,0.492,0.185,0.525,0.489,0.528,0.299,0.384,0.34,0.491,0.313,0.402,0.438,1.0,0.646,0.631,0.624,0.558,0.556,0.528,0.501,0.478,0.476,0.47,0.453,0.445,0.436,0.429,0.426,0.419,0.418,0.416,0.415]
|
COD
|
2242107
|
C18H20N2O7
|
data_[H40C36N4O14]
loop_
_atom_type_symbol
_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 [7.9989]
_cell_length_b [8.0659]
_cell_length_c [14.6533]
_cell_angle_alpha [104.5200]
_cell_angle_beta [98.4220]
_cell_angle_gamma [98.9090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C18N2O7]
_chemical_formula_sum '[H40 C36 N4 O14]'
_cell_volume [887.0372]
_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 0.0303 0.2631 0.0137 1.0
H H1 2 0.1021 0.3499 0.5456 1.0
H H2 2 0.1053 0.0413 0.5856 1.0
H H3 2 0.1446 0.3608 0.9108 1.0
H H4 2 0.1886 0.5366 0.5433 1.0
H H5 2 0.2307 0.9140 0.5986 1.0
H H6 2 0.2704 0.1046 0.6673 1.0
H H7 2 0.2713 0.4517 0.6195 1.0
H H8 2 0.2915 0.8426 0.1020 1.0
H H9 2 0.3327 0.7711 0.2512 1.0
H H10 2 0.3661 0.9594 0.9180 1.0
H H11 2 0.3869 0.5688 0.9376 1.0
H H12 2 0.3975 0.3442 0.3482 1.0
H H13 2 0.4144 0.8605 0.4220 1.0
H H14 2 0.4164 0.1493 0.3344 1.0
H H15 2 0.4172 0.3915 0.8752 1.0
H H16 2 0.4248 0.2332 0.2491 1.0
H H17 2 0.4698 0.4314 0.1248 1.0
H H18 2 0.4774 0.7334 0.4786 1.0
H H19 2 0.4901 0.7025 0.3701 1.0
C C20 2 0.0145 0.4446 0.7093 1.0
C C21 2 0.0685 0.3626 0.8569 1.0
C C22 2 0.0731 0.8732 0.8477 1.0
C C23 2 0.0864 0.7884 0.0025 1.0
C C24 2 0.0952 0.1110 0.3337 1.0
C C25 2 0.1057 0.7139 0.1573 1.0
C C26 2 0.1127 0.1879 0.1822 1.0
C C27 2 0.1283 0.4414 0.7908 1.0
C C28 2 0.1574 0.6393 0.3071 1.0
C C29 2 0.1633 0.8640 0.9347 1.0
C C30 2 0.1648 0.4632 0.5842 1.0
C C31 2 0.1689 0.9431 0.7851 1.0
C C32 2 0.1754 0.7894 0.0868 1.0
C C33 2 0.1805 0.0066 0.6316 1.0
C C34 2 0.2174 0.7169 0.2404 1.0
C C35 2 0.3720 0.2297 0.3036 1.0
C C36 2 0.4173 0.5118 0.8783 1.0
C C37 2 0.4228 0.7414 0.4174 1.0
N N38 2 0.0817 0.9455 0.6976 1.0
N N39 2 0.1850 0.1724 0.2716 1.0
O O40 2 0.0661 0.5379 0.6484 1.0
O O41 2 0.1667 0.1042 0.4111 1.0
O O42 2 0.2087 0.2475 0.1360 1.0
O O43 2 0.2571 0.6358 0.3905 1.0
O O44 2 0.2949 0.5216 0.7995 1.0
O O45 2 0.3276 0.0018 0.8069 1.0
O O46 2 0.3303 0.9229 0.9604 1.0
]
|
[0.287,0.127,0.588,0.141,0.171,0.248,0.471,0.323,0.475,0.511,0.296,0.267,0.37,0.573,0.54,0.451,0.624,0.53,0.512,0.457,1.0,0.739,0.611,0.457,0.452,0.429,0.425,0.404,0.351,0.32,0.32,0.315,0.278,0.276,0.264,0.263,0.238,0.225,0.21,0.21]
|
COD
|
2204820
|
C29H26N2O3
|
data_[H52C58N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8626]
_cell_length_b [10.4697]
_cell_length_c [12.5629]
_cell_angle_alpha [114.0490]
_cell_angle_beta [103.9460]
_cell_angle_gamma [92.6330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C29N2O3]
_chemical_formula_sum '[H52 C58 N4 O6]'
_cell_volume [1134.3946]
_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 0.0089 0.3207 0.1843 1.0
H H1 2 0.0137 0.1027 0.8328 1.0
H H2 2 0.0637 0.9761 0.1100 1.0
H H3 2 0.0656 0.5037 0.8732 1.0
H H4 2 0.0662 0.8378 0.8865 1.0
H H5 2 0.0682 0.3111 0.0121 1.0
H H6 2 0.0740 0.3298 0.3960 1.0
H H7 2 0.0861 0.9001 0.4336 1.0
H H8 2 0.1021 0.7920 0.5630 1.0
H H9 2 0.1263 0.1890 0.0421 1.0
H H10 2 0.1561 0.7527 0.1634 1.0
H H11 2 0.1565 0.2854 0.7766 1.0
H H12 2 0.1690 0.5560 0.0054 1.0
H H13 2 0.2296 0.2499 0.2781 1.0
H H14 2 0.2323 0.9109 0.2327 1.0
H H15 2 0.2460 0.3103 0.9068 1.0
H H16 2 0.2610 0.5570 0.2265 1.0
H H17 2 0.2681 0.0702 0.4669 1.0
H H18 2 0.3008 0.8969 0.0650 1.0
H H19 2 0.3207 0.2886 0.8052 1.0
H H20 2 0.3245 0.6526 0.4333 1.0
H H21 2 0.3491 0.7702 0.0925 1.0
H H22 2 0.4234 0.4747 0.1163 1.0
H H23 2 0.4642 0.2651 0.3632 1.0
H H24 2 0.4687 0.1291 0.6269 1.0
H H25 2 0.4853 0.0233 0.7573 1.0
C C26 2 0.0407 0.2226 0.0149 1.0
C C27 2 0.0426 0.8853 0.1112 1.0
C C28 2 0.0463 0.7512 0.8947 1.0
C C29 2 0.1585 0.4530 0.6570 1.0
C C30 2 0.1596 0.5524 0.9255 1.0
C C31 2 0.1664 0.9251 0.4991 1.0
C C32 2 0.1702 0.3392 0.4325 1.0
C C33 2 0.1759 0.8604 0.5766 1.0
C C34 2 0.1779 0.8380 0.1538 1.0
C C35 2 0.1848 0.7034 0.9341 1.0
C C36 2 0.2252 0.4014 0.5569 1.0
C C37 2 0.2457 0.3282 0.8377 1.0
C C38 2 0.2647 0.2905 0.3624 1.0
C C39 2 0.2671 0.8083 0.0649 1.0
C C40 2 0.2752 0.0261 0.5186 1.0
C C41 2 0.2758 0.6861 0.8414 1.0
C C42 2 0.2817 0.5228 0.7810 1.0
C C43 2 0.2949 0.8972 0.6737 1.0
C C44 2 0.3067 0.8243 0.7528 1.0
C C45 2 0.3547 0.5636 0.2683 1.0
C C46 2 0.3712 0.4158 0.6099 1.0
C C47 2 0.3924 0.6222 0.3925 1.0
C C48 2 0.3944 0.0618 0.6144 1.0
C C49 2 0.4045 0.9982 0.6922 1.0
C C50 2 0.4062 0.3003 0.4133 1.0
C C51 2 0.4110 0.4803 0.7381 1.0
C C52 2 0.4249 0.7733 0.9004 1.0
C C53 2 0.4521 0.5125 0.2007 1.0
C C54 2 0.4658 0.3634 0.5413 1.0
N N55 2 0.2143 0.7325 0.7477 1.0
N N56 2 0.2668 0.4805 0.8747 1.0
O O57 2 0.0341 0.4370 0.6493 1.0
O O58 2 0.4354 0.8580 0.8408 1.0
O O59 2 0.4781 0.2221 0.0206 1.0
]
|
[0.287,0.23,0.208,0.261,0.155,0.237,0.343,0.218,0.306,0.273,0.32,0.22,0.392,0.153,0.287,0.226,0.507,0.449,0.375,0.483,1.0,0.689,0.532,0.52,0.518,0.508,0.47,0.46,0.45,0.392,0.388,0.381,0.367,0.361,0.303,0.3,0.281,0.274,0.261,0.24]
|
COD
|
2212206
|
C7H9ClN2O2
|
data_[H36C28N8Cl4O8]
loop_
_atom_type_symbol
_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 [4.5550]
_cell_length_b [6.8790]
_cell_length_c [28.7150]
_cell_angle_alpha [91.3700]
_cell_angle_beta [90.5800]
_cell_angle_gamma [101.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7N2ClO2]
_chemical_formula_sum '[H36 C28 N8 Cl4 O8]'
_cell_volume [882.2328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0095 0.3501 0.6400 1.0
H H1 2 0.0256 0.1846 0.1423 1.0
H H2 2 0.0605 0.7147 0.5031 1.0
H H3 2 0.0614 0.2156 0.9972 1.0
H H4 2 0.1744 0.6616 0.2863 1.0
H H5 2 0.1776 0.8929 0.4144 1.0
H H6 2 0.1980 0.4148 0.0869 1.0
H H7 2 0.2292 0.2182 0.2162 1.0
H H8 2 0.2580 0.6110 0.9640 1.0
H H9 2 0.2620 0.1210 0.5360 1.0
H H10 2 0.3717 0.5215 0.7651 1.0
H H11 2 0.3763 0.9987 0.9261 1.0
H H12 2 0.3975 0.5156 0.5741 1.0
H H13 2 0.4350 0.4173 0.3817 1.0
H H14 2 0.4470 0.2620 0.5088 1.0
H H15 2 0.4511 0.0810 0.7350 1.0
H H16 2 0.4550 0.7740 0.9876 1.0
H H17 2 0.4640 0.9466 0.1181 1.0
C C18 2 0.1429 0.7540 0.3520 1.0
C C19 2 0.1803 0.2906 0.1499 1.0
C C20 2 0.2526 0.7611 0.3080 1.0
C C21 2 0.2557 0.8991 0.3845 1.0
C C22 2 0.2849 0.4281 0.1166 1.0
C C23 2 0.3035 0.3098 0.1938 1.0
C C24 2 0.3599 0.3981 0.8280 1.0
C C25 2 0.3738 0.2668 0.9091 1.0
C C26 2 0.3932 0.7876 0.5906 1.0
C C27 2 0.4029 0.9394 0.6716 1.0
C C28 2 0.4594 0.5334 0.7946 1.0
C C29 2 0.4775 0.9137 0.2953 1.0
C C30 2 0.4792 0.4126 0.8729 1.0
C C31 2 0.4879 0.0573 0.3734 1.0
N N32 2 0.2269 0.3283 0.9425 1.0
N N33 2 0.2390 0.8415 0.5574 1.0
N N34 2 0.4361 0.0845 0.9053 1.0
N N35 2 0.4599 0.6070 0.5948 1.0
Cl Cl36 2 0.0620 0.2048 0.8129 1.0
Cl Cl37 2 0.1130 0.7504 0.6880 1.0
O O38 2 0.1553 0.1764 0.9758 1.0
O O39 2 0.1592 0.6810 0.5244 1.0
O O40 2 0.2912 0.7326 0.9728 1.0
O O41 2 0.2998 0.2400 0.5271 1.0
]
|
[0.261,0.293,0.262,0.317,0.332,0.318,0.243,0.242,0.326,0.331,0.537,0.283,0.278,0.356,0.346,0.489,0.301,0.361,0.529,0.206,1.0,0.999,0.977,0.788,0.783,0.782,0.703,0.631,0.479,0.475,0.472,0.471,0.422,0.409,0.374,0.368,0.365,0.362,0.355,0.354]
|
COD
|
2206140
|
C6H5ClN2O2
|
data_[H10C12N4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0730]
_cell_length_b [7.4230]
_cell_length_c [7.7110]
_cell_angle_alpha [83.8700]
_cell_angle_beta [81.9800]
_cell_angle_gamma [62.2400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C6N2ClO2]
_chemical_formula_sum '[H10 C12 N4 Cl2 O4]'
_cell_volume [354.3463]
_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 0.1390 0.7960 0.5070 1.0
H H1 2 0.1700 0.3170 0.4270 1.0
H H2 2 0.1900 0.8730 0.2150 1.0
H H3 2 0.3780 0.8890 0.1310 1.0
H H4 2 0.3790 0.3640 0.1820 1.0
C C5 2 0.2798 0.7717 0.5242 1.0
C C6 2 0.3114 0.2935 0.4360 1.0
C C7 2 0.3593 0.7136 0.6833 1.0
C C8 2 0.3882 0.2334 0.6008 1.0
C C9 2 0.4029 0.8016 0.3741 1.0
C C10 2 0.4340 0.3203 0.2930 1.0
N N11 2 0.2476 0.2088 0.7433 1.0
N N12 2 0.3154 0.8599 0.2217 1.0
Cl Cl13 2 0.1964 0.6837 0.8614 1.0
O O14 2 0.0645 0.2492 0.7162 1.0
O O15 2 0.3118 0.1475 0.8889 1.0
]
|
[0.302,0.285,0.323,0.194,0.47,0.318,0.448,0.631,0.367,0.437,0.567,0.331,0.437,0.357,0.538,0.259,0.605,0.335,0.402,0.318,1.0,0.826,0.693,0.392,0.284,0.259,0.216,0.209,0.197,0.175,0.169,0.168,0.16,0.158,0.144,0.14,0.137,0.133,0.131,0.121]
|
COD
|
2226614
|
C22H20IN
|
data_[H160C176I8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.7309]
_cell_length_b [9.5687]
_cell_length_c [19.9829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H20C22IN]
_chemical_formula_sum '[H160 C176 I8 N8]'
_cell_volume [3581.5000]
_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 0.0055 0.4758 0.8177 1.0
H H1 8 0.0164 0.2523 0.9374 1.0
H H2 8 0.0363 0.0858 0.1240 1.0
H H3 8 0.0410 0.2366 0.3252 1.0
H H4 8 0.0442 0.3750 0.1021 1.0
H H5 8 0.0456 0.3888 0.4861 1.0
H H6 8 0.0636 0.2945 0.7267 1.0
H H7 8 0.0664 0.1216 0.8761 1.0
H H8 8 0.0986 0.1634 0.0590 1.0
H H9 8 0.1173 0.3603 0.2547 1.0
H H10 8 0.1523 0.3085 0.4412 1.0
H H11 8 0.1546 0.1172 0.7909 1.0
H H12 8 0.1588 0.4118 0.0625 1.0
H H13 8 0.1593 0.1437 0.0037 1.0
H H14 8 0.1752 0.1034 0.0801 1.0
H H15 8 0.1795 0.2576 0.6884 1.0
H H16 8 0.2094 0.2435 0.1987 1.0
H H17 8 0.2206 0.1823 0.3806 1.0
H H18 8 0.2273 0.0047 0.2163 1.0
H H19 8 0.2446 0.0026 0.9865 1.0
C C20 8 0.0147 0.0004 0.1105 1.0
C C21 8 0.0265 0.2182 0.5435 1.0
C C22 8 0.0420 0.4616 0.6673 1.0
C C23 8 0.0472 0.0340 0.8628 1.0
C C24 8 0.0517 0.0864 0.5612 1.0
C C25 8 0.0635 0.2995 0.4985 1.0
C C26 8 0.0715 0.4508 0.1190 1.0
C C27 8 0.0792 0.1895 0.3037 1.0
C C28 8 0.0828 0.3536 0.6931 1.0
C C29 8 0.0897 0.0469 0.3150 1.0
C C30 8 0.1241 0.2629 0.2613 1.0
C C31 8 0.1263 0.2513 0.4714 1.0
C C32 8 0.1387 0.1051 0.0447 1.0
C C33 8 0.1397 0.4724 0.0955 1.0
C C34 8 0.1461 0.0207 0.7828 1.0
C C35 8 0.1517 0.3314 0.6701 1.0
C C36 8 0.1519 0.1201 0.4880 1.0
C C37 8 0.1792 0.1936 0.2284 1.0
C C38 8 0.1808 0.4165 0.6201 1.0
C C39 8 0.1900 0.0521 0.2390 1.0
C C40 8 0.2200 0.0684 0.4624 1.0
C C41 8 0.2487 0.1184 0.4059 1.0
I I42 8 0.1576 0.3863 0.8960 1.0
N N43 8 0.1133 0.0387 0.5318 1.0
]
|
[0.46,0.471,0.485,0.384,0.341,0.216,0.379,0.229,0.672,0.878,0.756,0.466,0.73,0.563,0.421,0.726,0.621,0.859,0.504,0.802,1.0,0.487,0.43,0.412,0.395,0.373,0.37,0.346,0.334,0.322,0.307,0.303,0.296,0.29,0.283,0.277,0.271,0.27,0.257,0.248]
|
COD
|
2205032
|
C4H2OS4
|
data_[H8C16S16O4]
loop_
_atom_type_symbol
_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 [7.8361]
_cell_length_b [4.0090]
_cell_length_c [21.5720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C4S4O]
_chemical_formula_sum '[H8 C16 S16 O4]'
_cell_volume [671.7516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0881 0.5974 0.8438 1.0
H H1 4 0.1376 0.2190 0.8390 1.0
C C2 4 0.0469 0.1291 0.3473 1.0
C C3 4 0.2126 0.5298 0.0958 1.0
C C4 4 0.2752 0.5297 0.1568 1.0
C C5 4 0.4857 0.7431 0.8992 1.0
S S6 4 0.0075 0.7004 0.0747 1.0
S S7 4 0.1433 0.6966 0.2088 1.0
S S8 4 0.3399 0.1354 0.5434 1.0
S S9 4 0.4799 0.1301 0.6781 1.0
O O10 4 0.3573 0.6191 0.4107 1.0
]
|
[0.298,0.638,0.374,0.789,0.372,0.561,0.726,0.789,0.844,0.568,0.14,0.364,0.976,0.814,0.974,0.298,0.263,0.952,0.816,0.408,1.0,0.908,0.548,0.542,0.483,0.442,0.361,0.319,0.309,0.266,0.235,0.206,0.202,0.197,0.194,0.191,0.168,0.156,0.15,0.149]
|
COD
|
2213523
|
C25H23N3O4S
|
data_[H92C100S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.7370]
_cell_length_b [7.8191]
_cell_length_c [20.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C25SN3O4]
_chemical_formula_sum '[H92 C100 S4 N12 O16]'
_cell_volume [2267.4490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.6716 0.7652 1.0
H H1 4 0.0024 0.6937 0.6528 1.0
H H2 4 0.0616 0.2129 0.4746 1.0
H H3 4 0.0944 0.5329 0.1633 1.0
H H4 4 0.0968 0.0233 0.4853 1.0
H H5 4 0.1362 0.6676 0.4919 1.0
H H6 4 0.1444 0.6109 0.3837 1.0
H H7 4 0.1668 0.5438 0.2527 1.0
H H8 4 0.1695 0.1735 0.5207 1.0
H H9 4 0.1963 0.7486 0.1814 1.0
H H10 4 0.2173 0.5974 0.1422 1.0
H H11 4 0.2226 0.0009 0.4373 1.0
H H12 4 0.2255 0.0226 0.3262 1.0
H H13 4 0.2561 0.5778 0.6098 1.0
H H14 4 0.2740 0.0348 0.8987 1.0
H H15 4 0.3467 0.5187 0.2672 1.0
H H16 4 0.3602 0.6978 0.2389 1.0
H H17 4 0.3602 0.6582 0.9440 1.0
H H18 4 0.3655 0.1005 0.2246 1.0
H H19 4 0.3675 0.2205 0.3303 1.0
H H20 4 0.3747 0.0656 0.6328 1.0
H H21 4 0.4932 0.5929 0.3561 1.0
H H22 4 0.4961 0.5486 0.7449 1.0
C C23 4 0.0433 0.2491 0.3429 1.0
C C24 4 0.0437 0.2374 0.7756 1.0
C C25 4 0.1094 0.1391 0.4779 1.0
C C26 4 0.1101 0.1513 0.4045 1.0
C C27 4 0.1118 0.1769 0.2695 1.0
C C28 4 0.1597 0.5173 0.2034 1.0
C C29 4 0.1776 0.0671 0.3967 1.0
C C30 4 0.1795 0.0792 0.3304 1.0
C C31 4 0.1875 0.6101 0.4963 1.0
C C32 4 0.1924 0.5765 0.4324 1.0
C C33 4 0.2209 0.6330 0.1893 1.0
C C34 4 0.2602 0.5565 0.5667 1.0
C C35 4 0.2697 0.0089 0.9414 1.0
C C36 4 0.3227 0.6346 0.2542 1.0
C C37 4 0.3411 0.0557 0.0151 1.0
C C38 4 0.4110 0.7133 0.3873 1.0
C C39 4 0.4131 0.7122 0.9499 1.0
C C40 4 0.4182 0.0901 0.2740 1.0
C C41 4 0.4196 0.1623 0.3367 1.0
C C42 4 0.4270 0.0063 0.6403 1.0
C C43 4 0.4281 0.1396 0.0283 1.0
C C44 4 0.4920 0.6403 0.3975 1.0
C C45 4 0.4955 0.7198 0.0214 1.0
C C46 4 0.4957 0.0031 0.2858 1.0
C C47 4 0.4996 0.6462 0.0906 1.0
S S48 4 0.1147 0.1951 0.1850 1.0
N N49 4 0.3366 0.0242 0.0776 1.0
N N50 4 0.4226 0.5648 0.0787 1.0
N N51 4 0.4256 0.2061 0.9669 1.0
O O52 4 0.0251 0.2496 0.6240 1.0
O O53 4 0.1569 0.0470 0.1761 1.0
O O54 4 0.1885 0.1591 0.7032 1.0
O O55 4 0.3268 0.7152 0.3191 1.0
]
|
[0.153,0.282,0.413,0.296,0.434,0.42,0.32,0.293,0.565,0.43,0.198,0.847,0.529,0.212,0.403,0.324,0.43,0.2,0.712,0.212,1.0,0.958,0.904,0.901,0.855,0.741,0.737,0.729,0.637,0.581,0.573,0.573,0.519,0.504,0.497,0.487,0.46,0.437,0.425,0.4]
|
COD
|
2223585
|
C17H18N2O6
|
data_[H144C136N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.0300]
_cell_length_b [20.0060]
_cell_length_c [14.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H18C17(NO3)2]
_chemical_formula_sum '[H144 C136 N16 O48]'
_cell_volume [3221.9469]
_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 0.0038 0.0323 0.3973 1.0
H H1 8 0.0323 0.1160 0.5186 1.0
H H2 8 0.0371 0.5283 0.2054 1.0
H H3 8 0.0387 0.2106 0.1710 1.0
H H4 8 0.0408 0.1929 0.5387 1.0
H H5 8 0.0633 0.0794 0.3242 1.0
H H6 8 0.0649 0.0525 0.1665 1.0
H H7 8 0.0711 0.1291 0.8769 1.0
H H8 8 0.0749 0.2114 0.7831 1.0
H H9 8 0.1018 0.6322 0.3814 1.0
H H10 8 0.1150 0.6355 0.8195 1.0
H H11 8 0.1486 0.1560 0.4902 1.0
H H12 8 0.1634 0.0407 0.9348 1.0
H H13 8 0.1990 0.6965 0.7966 1.0
H H14 8 0.2057 0.7409 0.0112 1.0
H H15 8 0.2113 0.6599 0.8910 1.0
H H16 8 0.2219 0.0530 0.4969 1.0
H H17 8 0.2408 0.6388 0.1843 1.0
C C18 8 0.0106 0.2411 0.7899 1.0
C C19 8 0.0110 0.7124 0.2776 1.0
C C20 8 0.0304 0.0357 0.3348 1.0
C C21 8 0.0439 0.6883 0.5584 1.0
C C22 8 0.0617 0.7372 0.6315 1.0
C C23 8 0.0858 0.1519 0.5354 1.0
C C24 8 0.1071 0.6683 0.2686 1.0
C C25 8 0.1207 0.0184 0.1571 1.0
C C26 8 0.1317 0.0489 0.9928 1.0
C C27 8 0.1558 0.7155 0.1228 1.0
C C28 8 0.1582 0.5206 0.7294 1.0
C C29 8 0.1665 0.0065 0.0701 1.0
C C30 8 0.1778 0.6694 0.1908 1.0
C C31 8 0.1947 0.6540 0.8270 1.0
C C32 8 0.2157 0.0852 0.6283 1.0
C C33 8 0.2408 0.5726 0.7153 1.0
C C34 8 0.2479 0.5452 0.5554 1.0
N N35 8 0.0334 0.1369 0.9299 1.0
N N36 8 0.0578 0.0972 0.0050 1.0
O O37 8 0.1001 0.6937 0.4850 1.0
O O38 8 0.1210 0.5132 0.8178 1.0
O O39 8 0.1339 0.6219 0.3327 1.0
O O40 8 0.1384 0.1381 0.6217 1.0
O O41 8 0.2180 0.1098 0.7883 1.0
O O42 8 0.2286 0.7134 0.0490 1.0
]
|
[0.219,0.3,0.298,0.2,0.405,0.367,0.267,0.191,0.269,0.167,0.255,0.551,0.143,0.546,0.297,0.296,0.216,0.189,0.287,0.466,1.0,0.698,0.578,0.497,0.404,0.377,0.359,0.274,0.263,0.245,0.223,0.211,0.21,0.206,0.199,0.191,0.189,0.18,0.169,0.161]
|
COD
|
2216969
|
C18H18O2
|
data_[H36C36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7575]
_cell_length_b [7.0750]
_cell_length_c [9.7939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9O]
_chemical_formula_sum '[H36 C36 O4]'
_cell_volume [704.0303]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0079 0.1760 0.1799 1.0
H H1 4 0.0324 0.6580 0.0987 1.0
H H2 4 0.1334 0.5170 0.5254 1.0
H H3 4 0.2117 0.0110 0.5777 1.0
H H4 4 0.2789 0.0040 0.2736 1.0
H H5 4 0.3116 0.1580 0.0011 1.0
H H6 4 0.3180 0.6770 0.8904 1.0
H H7 4 0.4397 0.7230 0.1465 1.0
H H8 4 0.4962 0.6800 0.5351 1.0
C C9 4 0.0666 0.6056 0.3125 1.0
C C10 4 0.0898 0.5953 0.1821 1.0
C C11 4 0.1501 0.5125 0.4305 1.0
C C12 4 0.1948 0.0057 0.6699 1.0
C C13 4 0.2562 0.0909 0.9208 1.0
C C14 4 0.2788 0.0988 0.7894 1.0
C C15 4 0.3415 0.5510 0.8617 1.0
C C16 4 0.4506 0.0392 0.4348 1.0
C C17 4 0.4815 0.2305 0.3866 1.0
O O18 4 0.3802 0.1948 0.7654 1.0
]
|
[0.217,0.326,0.298,0.239,0.386,0.469,0.448,0.342,0.3,0.213,0.378,0.796,0.54,0.354,0.194,0.287,0.936,0.255,0.504,0.386,1.0,0.828,0.657,0.597,0.523,0.464,0.459,0.454,0.449,0.44,0.363,0.347,0.318,0.291,0.274,0.266,0.233,0.228,0.212,0.202]
|
COD
|
2014013
|
C12H11NO2
|
data_[H44C48N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0700]
_cell_length_b [11.6440]
_cell_length_c [12.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12NO2]
_chemical_formula_sum '[H44 C48 N4 O8]'
_cell_volume [1005.3832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0811 0.0649 0.6438 0.5
H H1 4 0.0899 0.0191 0.7056 0.5
H H2 4 0.1206 0.1112 0.3962 1.0
H H3 4 0.1692 0.2421 0.4267 1.0
H H4 4 0.1727 0.1198 0.6338 0.5
H H5 4 0.1836 0.1977 0.3039 1.0
H H6 4 0.1898 0.7213 0.6510 1.0
H H7 4 0.1904 0.0281 0.7573 0.5
H H8 4 0.2732 0.1288 0.6856 0.5
H H9 4 0.2820 0.0829 0.7473 0.5
H H10 4 0.2913 0.0702 0.9832 1.0
H H11 4 0.3300 0.6330 0.0047 1.0
H H12 4 0.3309 0.6390 0.8096 1.0
H H13 4 0.4316 0.1522 0.1427 1.0
C C14 4 0.1552 0.6371 0.4512 1.0
C C15 4 0.2021 0.1766 0.3814 1.0
C C16 4 0.2060 0.0551 0.6827 1.0
C C17 4 0.2301 0.5839 0.5516 1.0
C C18 4 0.2403 0.6458 0.6491 1.0
C C19 4 0.3006 0.0274 0.0495 1.0
C C20 4 0.3176 0.5309 0.1239 1.0
C C21 4 0.3244 0.5968 0.7430 1.0
C C22 4 0.3844 0.0759 0.1443 1.0
C C23 4 0.4002 0.0142 0.2419 1.0
C C24 4 0.4040 0.1448 0.4078 1.0
C C25 4 0.4987 0.0643 0.3427 1.0
N N26 4 0.0985 0.6795 0.3705 1.0
O O27 4 0.2282 0.5746 0.0358 1.0
O O28 4 0.4877 0.1887 0.4936 1.0
]
|
[0.267,0.377,0.297,0.445,0.3,0.334,0.28,0.139,0.299,0.169,0.314,0.326,0.354,0.206,0.642,0.702,0.552,0.65,0.386,0.237,1.0,0.741,0.593,0.578,0.506,0.501,0.484,0.444,0.428,0.41,0.298,0.24,0.238,0.233,0.225,0.222,0.211,0.208,0.199,0.199]
|
COD
|
2223099
|
C20H15Cl2N3O
|
data_[H60C80N12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.4610]
_cell_length_b [6.6630]
_cell_length_c [19.3880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C20N3Cl2O]
_chemical_formula_sum '[H60 C80 N12 Cl8 O4]'
_cell_volume [1761.4270]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0423 0.6546 0.1355 1.0
H H1 4 0.0639 0.7454 0.7605 1.0
H H2 4 0.0701 0.6165 0.5592 1.0
H H3 4 0.0802 0.1560 0.5586 1.0
H H4 4 0.1064 0.5999 0.4406 1.0
H H5 4 0.1086 0.0843 0.3069 1.0
H H6 4 0.1332 0.1838 0.7295 1.0
H H7 4 0.1687 0.1222 0.8879 1.0
H H8 4 0.2660 0.0700 0.1846 1.0
H H9 4 0.3033 0.0292 0.8841 1.0
H H10 4 0.3206 0.5011 0.9950 1.0
H H11 4 0.3530 0.1276 0.0642 1.0
H H12 4 0.3782 0.7180 0.9374 1.0
H H13 4 0.3995 0.6393 0.1501 1.0
H H14 4 0.4825 0.6366 0.3909 1.0
C C15 4 0.0615 0.7117 0.6549 1.0
C C16 4 0.0738 0.6519 0.7289 1.0
C C17 4 0.0774 0.5753 0.6093 1.0
C C18 4 0.1004 0.0438 0.2564 1.0
C C19 4 0.1040 0.1209 0.1371 1.0
C C20 4 0.1154 0.1817 0.2106 1.0
C C21 4 0.1623 0.6365 0.4408 1.0
C C22 4 0.1668 0.5401 0.0084 1.0
C C23 4 0.1988 0.5051 0.4087 1.0
C C24 4 0.2071 0.6783 0.9732 1.0
C C25 4 0.2078 0.2311 0.5978 1.0
C C26 4 0.2790 0.5594 0.4069 1.0
C C27 4 0.2888 0.6261 0.9724 1.0
C C28 4 0.3234 0.7442 0.4387 1.0
C C29 4 0.3773 0.1401 0.1792 1.0
C C30 4 0.4029 0.1341 0.1220 1.0
C C31 4 0.4273 0.6428 0.2671 1.0
C C32 4 0.4498 0.6405 0.2079 1.0
C C33 4 0.4520 0.1401 0.2641 1.0
C C34 4 0.4996 0.6377 0.3515 1.0
N N35 4 0.1221 0.2404 0.5907 1.0
N N36 4 0.2306 0.1070 0.5574 1.0
N N37 4 0.2784 0.1383 0.1536 1.0
Cl Cl38 4 0.3046 0.6553 0.2337 1.0
Cl Cl39 4 0.4223 0.1408 0.3373 1.0
O O40 4 0.0832 0.5711 0.9920 1.0
]
|
[0.335,0.254,0.312,0.216,0.616,0.976,0.443,0.288,0.503,0.463,0.214,0.337,0.368,0.26,0.503,0.785,0.841,0.587,0.155,0.368,1.0,0.892,0.88,0.862,0.828,0.652,0.645,0.639,0.591,0.556,0.542,0.529,0.522,0.473,0.466,0.465,0.463,0.453,0.426,0.423]
|
COD
|
2224008
|
C2H4N6O
|
data_[H16C8N24O4]
loop_
_atom_type_symbol
_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 [Pnn2]
_cell_length_a [10.2320]
_cell_length_b [12.0540]
_cell_length_c [4.2080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [34]
_chemical_formula_structural [H4C2N6O]
_chemical_formula_sum '[H16 C8 N24 O4]'
_cell_volume [519.0001]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0270 0.0960 0.6920 1.0
H H1 4 0.1070 0.8550 0.6340 1.0
H H2 4 0.1769 0.4961 0.7180 1.0
H H3 4 0.1960 0.6610 0.9860 1.0
C C4 4 0.0249 0.2167 0.3815 1.0
C C5 4 0.2470 0.5459 0.6773 1.0
N N6 4 0.0250 0.8571 0.5818 1.0
N N7 4 0.0335 0.6979 0.2377 1.0
N N8 4 0.0607 0.3528 0.0557 1.0
N N9 4 0.1520 0.2170 0.2884 1.0
N N10 4 0.1724 0.3031 0.0797 1.0
N N11 4 0.2474 0.1400 0.3533 1.0
O O12 4 0.1748 0.0202 0.9700 1.0
]
|
[0.302,0.518,0.192,0.746,0.495,0.488,0.267,0.316,0.771,0.597,0.248,0.831,0.933,0.653,0.347,0.489,0.305,0.635,0.809,0.934,1.0,0.27,0.267,0.261,0.238,0.23,0.216,0.209,0.201,0.188,0.175,0.101,0.097,0.095,0.09,0.081,0.08,0.078,0.072,0.068]
|
COD
|
2203741
|
C20H21N5O5
|
data_[H42C40N10O10]
loop_
_atom_type_symbol
_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 [7.7954]
_cell_length_b [8.3922]
_cell_length_c [16.9225]
_cell_angle_alpha [79.0570]
_cell_angle_beta [84.2670]
_cell_angle_gamma [65.0490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C20(NO)5]
_chemical_formula_sum '[H42 C40 N10 O10]'
_cell_volume [985.2585]
_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 0.4964 0.5967 1.0
H H1 2 0.0292 0.9417 0.6219 1.0
H H2 2 0.0741 0.8612 0.2704 1.0
H H3 2 0.1094 0.1137 0.4156 1.0
H H4 2 0.1218 0.5334 0.6543 1.0
H H5 2 0.1334 0.6431 0.1947 1.0
H H6 2 0.1368 0.1499 0.9083 1.0
H H7 2 0.1434 0.0749 0.3270 1.0
H H8 2 0.1520 0.2060 0.5437 1.0
H H9 2 0.1731 0.5420 0.5620 1.0
H H10 2 0.1863 0.2847 0.0053 1.0
H H11 2 0.2619 0.5651 0.9655 1.0
H H12 2 0.3232 0.2919 0.7273 1.0
H H13 2 0.3366 0.2310 0.5124 1.0
H H14 2 0.3488 0.0672 0.5778 1.0
H H15 2 0.3669 0.6755 0.0487 1.0
H H16 2 0.3990 0.0480 0.1887 1.0
H H17 2 0.4217 0.8076 0.1444 1.0
H H18 2 0.4330 0.1980 0.2583 1.0
H H19 2 0.4528 0.5125 0.4308 1.0
H H20 2 0.4816 0.7050 0.6451 1.0
C C21 2 0.1002 0.0413 0.3800 1.0
C C22 2 0.1267 0.4825 0.6074 1.0
C C23 2 0.1632 0.7465 0.2878 1.0
C C24 2 0.1938 0.0815 0.9562 1.0
C C25 2 0.1983 0.6163 0.2420 1.0
C C26 2 0.1984 0.6193 0.8445 1.0
C C27 2 0.2207 0.8485 0.4103 1.0
C C28 2 0.2235 0.1620 0.0141 1.0
C C29 2 0.2332 0.6476 0.9182 1.0
C C30 2 0.2483 0.9003 0.9693 1.0
C C31 2 0.2564 0.7126 0.3591 1.0
C C32 2 0.2743 0.1909 0.5585 1.0
C C33 2 0.3088 0.0604 0.0854 1.0
C C34 2 0.3110 0.2973 0.1552 1.0
C C35 2 0.3316 0.4445 0.2673 1.0
C C36 2 0.3318 0.7979 0.0398 1.0
C C37 2 0.3448 0.2203 0.6885 1.0
C C38 2 0.3630 0.8773 0.0969 1.0
C C39 2 0.3889 0.5398 0.3831 1.0
C C40 2 0.4273 0.4090 0.3381 1.0
N N41 2 0.1771 0.9041 0.8369 1.0
N N42 2 0.2182 0.8141 0.9092 1.0
N N43 2 0.2525 0.2941 0.6214 1.0
N N44 2 0.3471 0.1260 0.1482 1.0
N N45 2 0.3724 0.3012 0.2279 1.0
O O46 2 0.1616 0.7856 0.7947 1.0
O O47 2 0.1932 0.4994 0.8167 1.0
O O48 2 0.2382 0.4262 0.1042 1.0
O O49 2 0.2890 0.8063 0.4766 1.0
O O50 2 0.4576 0.0642 0.7043 1.0
]
|
[0.294,0.28,0.191,0.288,0.307,0.311,0.162,0.603,0.255,0.33,0.591,0.604,0.422,0.5,0.411,0.386,0.413,0.411,0.575,0.211,1.0,0.38,0.336,0.193,0.161,0.068,0.062,0.058,0.057,0.053,0.051,0.049,0.046,0.041,0.039,0.037,0.036,0.035,0.034,0.033]
|
COD
|
2212609
|
C22H22CuN6O7
|
data_[Cu4H88C88N24O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4720]
_cell_length_b [5.8240]
_cell_length_c [23.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH22C22N6O7]
_chemical_formula_sum '[Cu4 H88 C88 N24 O28]'
_cell_volume [2362.4137]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.4826 0.7500 1.0
H H1 8 0.0309 0.2234 0.1598 1.0
H H2 8 0.0377 0.0133 0.7759 1.0
H H3 8 0.0563 0.1555 0.8889 1.0
H H4 8 0.0669 0.4783 0.9449 1.0
H H5 8 0.1026 0.2152 0.5343 1.0
H H6 8 0.1428 0.2424 0.7500 1.0
H H7 8 0.1979 0.4921 0.9233 1.0
H H8 8 0.2126 0.2424 0.4298 1.0
H H9 8 0.2293 0.4182 0.1443 1.0
H H10 8 0.2372 0.2798 0.7108 1.0
H H11 8 0.2500 0.1097 0.6072 1.0
C C12 8 0.0679 0.1422 0.9305 1.0
C C13 8 0.0730 0.3247 0.1702 1.0
C C14 8 0.0749 0.3366 0.9644 1.0
C C15 8 0.0951 0.0738 0.5147 1.0
C C16 8 0.1027 0.1256 0.0484 1.0
C C17 8 0.1282 0.2935 0.1451 1.0
C C18 8 0.1335 0.3332 0.3463 1.0
C C19 8 0.1388 0.3620 0.7231 1.0
C C20 8 0.1910 0.4386 0.1603 1.0
C C21 8 0.1958 0.3835 0.6999 1.0
C C22 8 0.2049 0.3719 0.4032 1.0
N N23 8 0.0775 0.0673 0.4558 1.0
N N24 8 0.0779 0.4952 0.2089 1.0
N N25 8 0.0929 0.3310 0.0248 1.0
O O26 8 0.0855 0.4999 0.8291 1.0
O O27 8 0.1211 0.0983 0.1096 1.0
O O28 8 0.1258 0.1475 0.3192 1.0
O O29 4 0.0000 0.1008 0.7500 1.0
]
|
[0.854,0.553,0.384,0.361,0.189,0.259,0.755,0.604,0.775,0.237,0.425,0.269,0.776,0.95,0.885,0.809,0.213,0.089,0.344,0.808,1.0,0.879,0.73,0.729,0.681,0.647,0.643,0.56,0.422,0.412,0.403,0.373,0.346,0.295,0.283,0.263,0.25,0.238,0.229,0.228]
|
COD
|
2222420
|
C12H30N2NiO10S
|
data_[Ni4H120C48S4N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3160]
_cell_length_b [11.2340]
_cell_length_c [15.4980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH30C12S(NO5)2]
_chemical_formula_sum '[Ni4 H120 C48 S4 N8 O40]'
_cell_volume [1796.0619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.5000 1.0
H H1 8 0.0029 0.3347 0.6663 1.0
H H2 8 0.0251 0.1503 0.0080 1.0
H H3 8 0.0454 0.2870 0.9953 1.0
H H4 8 0.0646 0.0898 0.6719 1.0
H H5 8 0.0790 0.3746 0.3997 1.0
H H6 8 0.0886 0.4565 0.5595 1.0
H H7 8 0.1103 0.0400 0.5824 1.0
H H8 8 0.1360 0.1314 0.8668 1.0
H H9 8 0.1427 0.2986 0.6970 1.0
H H10 8 0.1507 0.4938 0.6482 1.0
H H11 8 0.1762 0.0447 0.4113 1.0
H H12 8 0.2143 0.4824 0.3305 1.0
H H13 8 0.2212 0.1534 0.9493 1.0
H H14 8 0.2234 0.2153 0.1406 1.0
H H15 8 0.2307 0.3544 0.2909 1.0
C C16 8 0.0331 0.2124 0.9648 1.0
C C17 8 0.0909 0.3199 0.6471 1.0
C C18 8 0.1233 0.1034 0.6241 1.0
C C19 8 0.1452 0.4304 0.6058 1.0
C C20 8 0.1553 0.1879 0.9124 1.0
C C21 8 0.2385 0.4008 0.3434 1.0
S S22 4 0.0000 0.1793 0.2500 1.0
N N23 8 0.0918 0.2196 0.5830 1.0
O O24 8 0.0429 0.2558 0.1775 1.0
O O25 8 0.1090 0.1049 0.2782 1.0
O O26 8 0.1535 0.3529 0.4091 1.0
O O27 8 0.2019 0.2945 0.8761 1.0
O O28 8 0.2275 0.0955 0.4279 1.0
]
|
[0.26,0.271,0.548,0.29,0.47,0.541,0.523,0.596,0.29,0.672,0.806,0.431,0.45,0.597,0.45,0.685,0.68,0.948,0.869,0.672,1.0,0.661,0.573,0.469,0.461,0.454,0.385,0.375,0.303,0.303,0.295,0.262,0.246,0.243,0.243,0.234,0.215,0.215,0.204,0.204]
|
COD
|
2236866
|
C32H29NP2S2
|
data_[P8H116C128S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6305]
_cell_length_b [13.8027]
_cell_length_c [21.3600]
_cell_angle_alpha [82.4840]
_cell_angle_beta [84.6350]
_cell_angle_gamma [79.9750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H29C32S2N]
_chemical_formula_sum '[P8 H116 C128 S8 N4]'
_cell_volume [2764.6613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0062 0.7726 0.8665 1.0
P P1 2 0.1939 0.2619 0.6512 1.0
P P2 2 0.3302 0.7338 0.8536 1.0
P P3 2 0.4830 0.7714 0.3673 1.0
H H4 2 0.0118 0.8805 0.2108 1.0
H H5 2 0.0149 0.3463 0.9126 1.0
H H6 2 0.0175 0.1681 0.4585 0.482
H H7 2 0.0335 0.3529 0.0201 1.0
H H8 2 0.0451 0.7129 0.6324 1.0
H H9 2 0.0452 0.6773 0.7418 1.0
H H10 2 0.0478 0.9176 0.4791 0.518
H H11 2 0.0487 0.1068 0.4576 0.518
H H12 2 0.0524 0.9745 0.5394 0.518
H H13 2 0.0668 0.5003 0.8042 1.0
H H14 2 0.0700 0.7861 0.1202 1.0
H H15 2 0.0783 0.8445 0.4765 0.482
H H16 2 0.0796 0.0275 0.3382 1.0
H H17 2 0.0875 0.7378 0.2972 1.0
H H18 2 0.1024 0.9589 0.8199 1.0
H H19 2 0.1083 0.9105 0.9382 1.0
H H20 2 0.1084 0.7452 0.5244 0.482
H H21 2 0.1103 0.3959 0.4360 1.0
H H22 2 0.1147 0.2762 0.5242 1.0
H H23 2 0.1304 0.9145 0.0460 1.0
H H24 2 0.1432 0.7708 0.5354 0.518
H H25 2 0.1537 0.9366 0.5497 0.482
H H26 2 0.1646 0.5302 0.1751 1.0
H H27 2 0.1853 0.5460 0.4417 1.0
H H28 2 0.1962 0.8648 0.3617 1.0
H H29 2 0.2097 0.1540 0.3030 1.0
H H30 2 0.2205 0.0907 0.9788 1.0
H H31 2 0.2223 0.4129 0.7325 1.0
H H32 2 0.2306 0.4218 0.9646 1.0
H H33 2 0.2363 0.5428 0.8773 1.0
H H34 2 0.2371 0.3493 0.2733 1.0
H H35 2 0.2424 0.6483 0.2264 1.0
H H36 2 0.2472 0.8507 0.5281 0.518
H H37 2 0.2532 0.1080 0.7592 1.0
H H38 2 0.2580 0.0782 0.8691 1.0
H H39 2 0.2589 0.8450 0.2047 1.0
H H40 2 0.2665 0.5769 0.5353 1.0
H H41 2 0.2745 0.4576 0.6238 1.0
H H42 2 0.2780 0.8458 0.5363 0.482
H H43 2 0.2789 0.1330 0.1452 1.0
H H44 2 0.2823 0.8917 0.7456 1.0
H H45 2 0.2869 0.9227 0.6359 1.0
H H46 2 0.3028 0.5824 0.7725 1.0
H H47 2 0.3035 0.4485 0.0615 1.0
H H48 2 0.3149 0.4666 0.3247 1.0
H H49 2 0.3382 0.0681 0.0292 1.0
H H50 2 0.3512 0.2212 0.9694 1.0
H H51 2 0.3628 0.0145 0.9661 1.0
H H52 2 0.3824 0.0873 0.4553 1.0
H H53 2 0.3851 0.5949 0.0705 1.0
H H54 2 0.3890 0.2643 0.1996 1.0
H H55 2 0.3921 0.9707 0.1712 1.0
H H56 2 0.3970 0.7152 0.9831 1.0
H H57 2 0.4193 0.0879 0.5619 1.0
H H58 2 0.4220 0.2214 0.3815 1.0
H H59 2 0.4255 0.0414 0.6813 1.0
H H60 2 0.4551 0.4993 0.6982 1.0
H H61 2 0.4567 0.1202 0.2926 1.0
H H62 2 0.4667 0.6396 0.4802 1.0
H H63 2 0.4865 0.3261 0.7568 1.0
H H64 2 0.4941 0.1456 0.9580 1.0
H H65 2 0.4977 0.2914 0.8655 1.0
H H66 2 0.4996 0.3575 0.4135 1.0
C C67 2 0.0002 0.2985 0.0069 1.0
C C68 2 0.0021 0.9727 0.8208 1.0
C C69 2 0.0112 0.7052 0.0570 1.0
C C70 2 0.0356 0.4520 0.7835 1.0
C C71 2 0.0371 0.7775 0.9484 1.0
C C72 2 0.0426 0.9112 0.5255 0.518
C C73 2 0.0557 0.6895 0.2767 1.0
C C74 2 0.0608 0.7842 0.0765 1.0
C C75 2 0.0657 0.9317 0.1967 1.0
C C76 2 0.0769 0.1032 0.1605 1.0
C C77 2 0.0781 0.8171 0.5212 0.482
C C78 2 0.0832 0.3278 0.7109 1.0
C C79 2 0.0846 0.8578 0.9684 1.0
C C80 2 0.0935 0.7280 0.7206 1.0
C C81 2 0.0944 0.7492 0.6552 1.0
C C82 2 0.0971 0.8605 0.0324 1.0
C C83 2 0.1018 0.5660 0.2042 1.0
C C84 2 0.1283 0.3998 0.7411 1.0
C C85 2 0.1434 0.4083 0.4743 1.0
C C86 2 0.1467 0.3369 0.5265 1.0
C C87 2 0.1477 0.6364 0.2345 1.0
C C88 2 0.1561 0.8347 0.5486 0.518
C C89 2 0.1634 0.7813 0.7550 1.0
C C90 2 0.1648 0.8216 0.6221 1.0
C C91 2 0.1797 0.8635 0.5543 0.482
C C92 2 0.1799 0.0132 0.3338 1.0
C C93 2 0.1880 0.4973 0.4776 1.0
C C94 2 0.1969 0.3542 0.5825 1.0
C C95 2 0.2126 0.9107 0.1934 1.0
C C96 2 0.2246 0.0817 0.1579 1.0
C C97 2 0.2346 0.8546 0.7227 1.0
C C98 2 0.2362 0.8734 0.6573 1.0
C C99 2 0.2364 0.5155 0.5331 1.0
C C100 2 0.2412 0.4447 0.5857 1.0
C C101 2 0.2493 0.9166 0.3481 1.0
C C102 2 0.2573 0.0883 0.3131 1.0
C C103 2 0.2634 0.4817 0.9684 1.0
C C104 2 0.2674 0.5535 0.9164 1.0
C C105 2 0.2917 0.9855 0.1738 1.0
C C106 2 0.3021 0.1461 0.7808 1.0
C C107 2 0.3063 0.1278 0.8464 1.0
C C108 2 0.3071 0.4973 0.0259 1.0
C C109 2 0.3170 0.6412 0.9215 1.0
C C110 2 0.3223 0.0759 0.9841 1.0
C C111 2 0.3308 0.3628 0.2642 1.0
C C112 2 0.3557 0.5842 0.0311 1.0
C C113 2 0.3621 0.6562 0.9792 1.0
C C114 2 0.3692 0.2198 0.7469 1.0
C C115 2 0.3767 0.4325 0.2945 1.0
C C116 2 0.3801 0.1809 0.8793 1.0
C C117 2 0.3924 0.1601 0.9502 1.0
C C118 2 0.3959 0.5969 0.7631 1.0
C C119 2 0.3968 0.8960 0.3423 1.0
C C120 2 0.4042 0.0683 0.3071 1.0
C C121 2 0.4132 0.1426 0.4686 1.0
C C122 2 0.4212 0.3122 0.2203 1.0
C C123 2 0.4342 0.1431 0.5320 1.0
C C124 2 0.4369 0.2222 0.4248 1.0
C C125 2 0.4413 0.6685 0.7936 1.0
C C126 2 0.4413 0.2747 0.7793 1.0
C C127 2 0.4467 0.2542 0.8442 1.0
C C128 2 0.4741 0.9723 0.3221 1.0
C C129 2 0.4775 0.2252 0.5516 1.0
C C130 2 0.4823 0.3033 0.4438 1.0
C C131 2 0.4866 0.5473 0.7191 1.0
C C132 2 0.4976 0.6951 0.4932 1.0
S S133 2 0.1087 0.3275 0.1414 1.0
S S134 2 0.1258 0.1432 0.6356 1.0
S S135 2 0.3673 0.6711 0.3615 1.0
S S136 2 0.4032 0.8492 0.8720 1.0
N N137 2 0.1670 0.7573 0.8236 1.0
N N138 2 0.3594 0.2428 0.6784 1.0
]
|
[0.289,0.164,0.282,0.274,0.235,0.37,0.311,0.222,0.259,0.411,0.436,0.321,0.111,0.314,0.146,0.208,0.439,0.295,0.514,0.444,1.0,0.713,0.597,0.585,0.5,0.496,0.424,0.422,0.416,0.354,0.332,0.32,0.319,0.3,0.295,0.278,0.268,0.258,0.254,0.253]
|
COD
|
2017840
|
C21H18ClNO
|
data_[H72C84N4Cl4O4]
loop_
_atom_type_symbol
_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 [7.4394]
_cell_length_b [14.4980]
_cell_length_c [15.1360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C21NClO]
_chemical_formula_sum '[H72 C84 N4 Cl4 O4]'
_cell_volume [1632.5148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0070 0.9604 0.8126 1.0
H H1 4 0.0327 0.5249 0.8465 1.0
H H2 4 0.0520 0.5530 0.3712 1.0
H H3 4 0.0593 0.1448 0.5630 1.0
H H4 4 0.0595 0.4511 0.4871 1.0
H H5 4 0.0882 0.8578 0.3772 1.0
H H6 4 0.0886 0.2661 0.2715 1.0
H H7 4 0.0897 0.2080 0.7751 1.0
H H8 4 0.1243 0.8858 0.7595 1.0
H H9 4 0.1359 0.6954 0.6175 1.0
H H10 4 0.1410 0.7935 0.4978 1.0
H H11 4 0.1580 0.0671 0.9116 1.0
H H12 4 0.1597 0.3168 0.3587 1.0
H H13 4 0.1762 0.3667 0.2648 1.0
H H14 4 0.1891 0.6826 0.2894 1.0
H H15 4 0.2204 0.5370 0.0965 1.0
H H16 4 0.2283 0.9865 0.4863 1.0
H H17 4 0.2321 0.8850 0.9047 1.0
C C18 4 0.0453 0.7411 0.6115 1.0
C C19 4 0.0480 0.7991 0.5404 1.0
C C20 4 0.0617 0.9241 0.3903 1.0
C C21 4 0.0796 0.8683 0.1858 1.0
C C22 4 0.0821 0.0521 0.6622 1.0
C C23 4 0.0853 0.3672 0.9705 1.0
C C24 4 0.0872 0.4296 0.0431 1.0
C C25 4 0.0895 0.2483 0.8245 1.0
C C26 4 0.1019 0.3258 0.3012 1.0
C C27 4 0.1291 0.9458 0.7907 1.0
C C28 4 0.1359 0.1228 0.6085 1.0
C C29 4 0.1396 0.9408 0.2386 1.0
C C30 4 0.1447 0.5575 0.4142 1.0
C C31 4 0.1483 0.4980 0.4830 1.0
C C32 4 0.1910 0.0199 0.7283 1.0
C C33 4 0.1971 0.8385 0.1215 1.0
C C34 4 0.2191 0.4954 0.0481 1.0
C C35 4 0.2197 0.3130 0.8331 1.0
C C36 4 0.2223 0.3740 0.9058 1.0
C C37 4 0.2352 0.9720 0.4225 1.0
C C38 4 0.2419 0.0599 0.3670 1.0
N N39 4 0.0192 0.9725 0.3071 1.0
Cl Cl40 4 0.1359 0.7474 0.0535 1.0
O O41 4 0.0653 0.0662 0.3279 1.0
]
|
[0.283,0.242,0.277,0.277,0.198,0.198,0.362,0.362,0.273,0.324,0.324,0.201,0.201,0.314,0.314,0.162,0.162,0.306,0.306,0.246,1.0,0.801,0.75,0.744,0.721,0.72,0.511,0.509,0.481,0.451,0.443,0.43,0.419,0.366,0.363,0.357,0.347,0.332,0.329,0.312]
|
COD
|
2019118
|
C33H31BN9O3Tl
|
data_[Tl16B16H496C528N144O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [30.2283]
_cell_length_b [30.2283]
_cell_length_c [14.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TlBH31C33(N3O)3]
_chemical_formula_sum '[Tl16 B16 H496 C528 N144 O48]'
_cell_volume [13135.4321]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 16 0.0893 0.7801 0.8126 1.0
B B1 16 0.1138 0.2061 0.6451 1.0
H H2 16 0.0028 0.2882 0.7804 1.0
H H3 16 0.0053 0.0848 0.2929 1.0
H H4 16 0.0055 0.0968 0.7691 1.0
H H5 16 0.0073 0.3295 0.2350 1.0
H H6 16 0.0154 0.1080 0.9350 1.0
H H7 16 0.0224 0.1863 0.1631 1.0
H H8 16 0.0243 0.1533 0.5617 1.0
H H9 16 0.0254 0.4025 0.8115 1.0
H H10 16 0.0261 0.2127 0.8654 1.0
H H11 16 0.0313 0.4595 0.0604 1.0
H H12 16 0.0425 0.1759 0.7932 1.0
H H13 16 0.0603 0.4332 0.2495 1.0
H H14 16 0.0622 0.0908 0.5176 1.0
H H15 16 0.0652 0.3378 0.0345 1.0
H H16 16 0.0668 0.7618 0.2277 1.0
H H17 16 0.0753 0.4035 0.3954 1.0
H H18 16 0.0779 0.2054 0.8481 1.0
H H19 16 0.1026 0.1205 0.2721 1.0
H H20 16 0.1088 0.3729 0.1460 1.0
H H21 16 0.1106 0.8398 0.3632 1.0
H H22 16 0.1108 0.8051 0.4473 1.0
H H23 16 0.1119 0.7194 0.1322 1.0
H H24 16 0.1157 0.8558 0.6028 1.0
H H25 16 0.1198 0.1858 0.7010 1.0
H H26 16 0.1529 0.3310 0.2467 1.0
H H27 16 0.1532 0.8096 0.3814 1.0
H H28 16 0.1676 0.2306 0.8270 1.0
H H29 16 0.1698 0.7607 0.9424 1.0
H H30 16 0.1912 0.3076 0.0240 1.0
H H31 16 0.2070 0.7378 0.8207 1.0
H H32 16 0.2202 0.7320 0.4356 1.0
C C33 16 0.0139 0.1512 0.0420 1.0
C C34 16 0.0218 0.4288 0.9401 1.0
C C35 16 0.0236 0.2772 0.7366 1.0
C C36 16 0.0239 0.0820 0.7254 1.0
C C37 16 0.0245 0.3388 0.6061 1.0
C C38 16 0.0273 0.1142 0.9948 1.0
C C39 16 0.0295 0.0994 0.6380 1.0
C C40 16 0.0314 0.1606 0.1302 1.0
C C41 16 0.0362 0.2966 0.6522 1.0
C C42 16 0.0398 0.4219 0.8539 1.0
C C43 16 0.0431 0.4551 0.9999 1.0
C C44 16 0.0476 0.7388 0.5075 1.0
C C45 16 0.0486 0.7053 0.4311 1.0
C C46 16 0.0572 0.0787 0.5776 1.0
C C47 16 0.0577 0.0859 0.0327 1.0
C C48 16 0.0619 0.1319 0.1684 1.0
C C49 16 0.0691 0.1683 0.3237 1.0
C C50 16 0.0752 0.0948 0.1192 1.0
C C51 16 0.0835 0.8209 0.1753 1.0
C C52 16 0.0847 0.7760 0.1825 1.0
C C53 16 0.0945 0.6642 0.8388 1.0
C C54 16 0.1092 0.8416 0.1091 1.0
C C55 16 0.1113 0.2506 0.1243 1.0
C C56 16 0.1289 0.8258 0.4111 1.0
C C57 16 0.1299 0.6370 0.8146 1.0
C C58 16 0.1357 0.3167 0.2001 1.0
C C59 16 0.1371 0.2712 0.1912 1.0
C C60 16 0.1395 0.1474 0.5258 1.0
C C61 16 0.1831 0.2072 0.2412 1.0
C C62 16 0.1867 0.2472 0.6950 1.0
C C63 16 0.1922 0.7231 0.4645 1.0
C C64 16 0.1929 0.2881 0.5686 1.0
C C65 16 0.2122 0.7794 0.5959 1.0
N N66 16 0.0110 0.1401 0.6086 1.0
N N67 16 0.0660 0.7714 0.6411 1.0
N N68 16 0.0729 0.2356 0.6640 1.0
N N69 16 0.0806 0.1383 0.2575 1.0
N N70 16 0.0832 0.6905 0.7671 1.0
N N71 16 0.1107 0.1793 0.5535 1.0
N N72 16 0.1538 0.2376 0.6341 1.0
N N73 16 0.1574 0.7625 0.6943 1.0
N N74 16 0.1644 0.2477 0.2541 1.0
O O75 16 0.0407 0.1964 0.3141 1.0
O O76 16 0.0469 0.3533 0.5409 1.0
O O77 16 0.1785 0.6849 0.0796 1.0
]
|
[0.273,0.529,0.48,0.151,0.405,0.374,0.658,0.35,0.699,0.541,0.246,0.669,0.502,0.248,0.305,0.278,0.541,0.381,0.372,0.409,1.0,0.959,0.868,0.826,0.818,0.746,0.663,0.631,0.629,0.592,0.589,0.587,0.576,0.563,0.561,0.511,0.497,0.493,0.469,0.462]
|
COD
|
2008850
|
C28H28N6O4
|
data_[H112C112N24O16]
loop_
_atom_type_symbol
_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 [19.7840]
_cell_length_b [11.1010]
_cell_length_c [12.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C14N3O2]
_chemical_formula_sum '[H112 C112 N24 O16]'
_cell_volume [2606.5824]
_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 0.0105 0.0150 0.8848 1.0
H H1 8 0.0335 0.4230 0.5915 1.0
H H2 8 0.0600 0.3350 0.1900 1.0
H H3 8 0.0792 0.3440 0.9887 1.0
H H4 8 0.0917 0.1320 0.2110 1.0
H H5 8 0.0953 0.4618 0.3489 1.0
H H6 8 0.1020 0.1410 0.9789 1.0
H H7 8 0.1040 0.0907 0.6916 1.0
H H8 8 0.1565 0.0590 0.3911 1.0
H H9 8 0.1703 0.2792 0.7658 1.0
H H10 8 0.1831 0.4855 0.5299 1.0
H H11 8 0.1873 0.1873 0.5479 1.0
H H12 8 0.2285 0.4566 0.8054 1.0
H H13 8 0.2468 0.4756 0.2067 1.0
C C14 8 0.0020 0.0984 0.8922 1.0
C C15 8 0.0238 0.3399 0.5943 1.0
C C16 8 0.0428 0.2938 0.9521 1.0
C C17 8 0.0556 0.1733 0.9459 1.0
C C18 8 0.0650 0.1432 0.6545 1.0
C C19 8 0.0781 0.2636 0.6469 1.0
C C20 8 0.0886 0.3034 0.2646 1.0
C C21 8 0.1060 0.1838 0.2765 1.0
C C22 8 0.1069 0.3792 0.3562 1.0
C C23 8 0.1419 0.1395 0.3795 1.0
C C24 8 0.1434 0.3352 0.4604 1.0
C C25 8 0.1615 0.2149 0.4725 1.0
C C26 8 0.1788 0.3975 0.6599 1.0
C C27 8 0.2475 0.3145 0.0228 1.0
N N28 8 0.1468 0.3079 0.6990 1.0
N N29 8 0.1652 0.4199 0.5501 1.0
N N30 8 0.2248 0.4648 0.7325 1.0
O O31 8 0.2180 0.3927 0.9529 1.0
O O32 8 0.2274 0.1678 0.8746 1.0
]
|
[0.479,0.361,0.284,0.208,0.368,0.421,0.402,0.376,0.397,0.728,0.62,0.639,0.233,0.427,0.28,0.523,0.56,0.604,0.562,0.888,1.0,0.383,0.365,0.338,0.317,0.195,0.171,0.16,0.153,0.152,0.139,0.138,0.135,0.116,0.107,0.094,0.091,0.08,0.078,0.076]
|
COD
|
2230250
|
C26H36N2O2
|
data_[H144C104N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6574]
_cell_length_b [11.4153]
_cell_length_c [23.6040]
_cell_angle_alpha [93.2970]
_cell_angle_beta [94.8340]
_cell_angle_gamma [112.6960]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C13NO]
_chemical_formula_sum '[H144 C104 N8 O8]'
_cell_volume [2380.6197]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0025 0.1198 0.6361 1.0
H H1 2 0.0094 0.7204 0.9663 1.0
H H2 2 0.0138 0.3557 0.1305 1.0
H H3 2 0.0147 0.5265 0.5818 1.0
H H4 2 0.0198 0.7906 0.7879 1.0
H H5 2 0.0218 0.8781 0.1817 0.28
H H6 2 0.0225 0.0915 0.9398 0.72
H H7 2 0.0229 0.7558 0.0799 0.28
H H8 2 0.0379 0.7752 0.4415 1.0
H H9 2 0.0453 0.8634 0.8875 1.0
H H10 2 0.0519 0.3107 0.9132 0.72
H H11 2 0.0559 0.4303 0.6609 1.0
H H12 2 0.0674 0.6068 0.9613 1.0
H H13 2 0.0702 0.8666 0.1523 0.72
H H14 2 0.0709 0.4659 0.7671 1.0
H H15 2 0.0793 0.1029 0.9667 0.28
H H16 2 0.0796 0.6728 0.1721 1.0
H H17 2 0.0845 0.1704 0.8199 0.72
H H18 2 0.0846 0.7591 0.2284 1.0
H H19 2 0.0935 0.9041 0.1012 0.28
H H20 2 0.0975 0.6746 0.5109 1.0
H H21 2 0.1175 0.3088 0.7107 1.0
H H22 2 0.1216 0.2846 0.3098 1.0
H H23 2 0.1338 0.2342 0.8410 0.28
H H24 2 0.1353 0.9365 0.8013 1.0
H H25 2 0.1375 0.9546 0.5374 1.0
H H26 2 0.1418 0.1955 0.3954 1.0
H H27 2 0.1626 0.6720 0.8751 1.0
H H28 2 0.1688 0.2010 0.9747 0.72
H H29 2 0.1735 0.1175 0.9130 0.28
H H30 2 0.1759 0.8136 0.6977 1.0
H H31 2 0.1768 0.8697 0.6208 1.0
H H32 2 0.1780 0.1298 0.4794 1.0
H H33 2 0.1860 0.4584 0.8185 1.0
H H34 2 0.1864 0.1182 0.9209 0.72
H H35 2 0.1867 0.7518 0.9721 1.0
H H36 2 0.1951 0.2408 0.9544 0.28
H H37 2 0.2058 0.3240 0.8883 0.72
H H38 2 0.2135 0.7217 0.7826 1.0
H H39 2 0.2157 0.1442 0.1189 1.0
H H40 2 0.2211 0.6328 0.0618 1.0
H H41 2 0.2212 0.8904 0.8924 1.0
H H42 2 0.2216 0.4562 0.0032 1.0
H H43 2 0.2349 0.3047 0.7618 1.0
H H44 2 0.2426 0.5275 0.0994 1.0
H H45 2 0.2697 0.0297 0.0366 1.0
H H46 2 0.2729 0.2928 0.1978 1.0
H H47 2 0.3200 0.3760 0.5327 1.0
H H48 2 0.3374 0.8572 0.8092 1.0
H H49 2 0.3402 0.1214 0.1604 1.0
H H50 2 0.3435 0.6402 0.3922 1.0
H H51 2 0.3438 0.8191 0.7095 1.0
H H52 2 0.3462 0.3727 0.1467 1.0
H H53 2 0.3463 0.8061 0.1457 1.0
H H54 2 0.3559 0.5857 0.9920 1.0
H H55 2 0.3598 0.6979 0.1832 1.0
H H56 2 0.3609 0.3123 0.6154 1.0
H H57 2 0.3688 0.5506 0.4770 1.0
H H58 2 0.3762 0.1865 0.7978 1.0
H H59 2 0.3876 0.0790 0.8363 1.0
H H60 2 0.3901 0.0024 0.0788 1.0
H H61 2 0.3909 0.4871 0.0304 1.0
H H62 2 0.4019 0.2527 0.0613 1.0
H H63 2 0.4047 0.2296 0.6987 1.0
H H64 2 0.4057 0.8053 0.5082 1.0
H H65 2 0.4153 0.6234 0.8184 1.0
H H66 2 0.4406 0.0721 0.0226 1.0
H H67 2 0.4503 0.0404 0.3549 1.0
H H68 2 0.4585 0.4712 0.2708 1.0
H H69 2 0.4612 0.8650 0.2641 1.0
H H70 2 0.4648 0.7225 0.5838 1.0
H H71 2 0.4674 0.4485 0.7800 1.0
H H72 2 0.4749 0.7732 0.8974 1.0
H H73 2 0.4798 0.9840 0.2287 1.0
H H74 2 0.4856 0.7553 0.0776 1.0
H H75 2 0.4884 0.7037 0.7675 1.0
H H76 2 0.4905 0.9374 0.4331 1.0
H H77 2 0.4914 0.3676 0.3353 1.0
H H78 2 0.4939 0.3497 0.8844 1.0
C C79 2 0.0014 0.8248 0.0996 0.28
C C80 2 0.0185 0.7074 0.1941 1.0
C C81 2 0.0233 0.2057 0.8414 1.0
C C82 2 0.0867 0.7020 0.8888 1.0
C C83 2 0.0876 0.6946 0.9528 1.0
C C84 2 0.0972 0.8909 0.3780 1.0
C C85 2 0.1041 0.2625 0.8943 0.72
C C86 2 0.1130 0.4089 0.7853 1.0
C C87 2 0.1156 0.5482 0.5984 1.0
C C88 2 0.1197 0.8477 0.8079 1.0
C C89 2 0.1206 0.8336 0.8730 1.0
C C90 2 0.1219 0.8291 0.4242 1.0
C C91 2 0.1223 0.1576 0.9368 1.0
C C92 2 0.1400 0.4908 0.6461 1.0
C C93 2 0.1700 0.3380 0.3440 1.0
C C94 2 0.1831 0.2856 0.3949 1.0
C C95 2 0.1923 0.3607 0.7430 1.0
C C96 2 0.1932 0.0111 0.5700 1.0
C C97 2 0.2011 0.6978 0.5241 1.0
C C98 2 0.2168 0.9597 0.6199 1.0
C C99 2 0.2208 0.9692 0.3526 1.0
C C100 2 0.2280 0.1915 0.5110 1.0
C C101 2 0.2292 0.4704 0.3440 1.0
C C102 2 0.2341 0.6375 0.5736 1.0
C C103 2 0.2422 0.8149 0.7833 1.0
C C104 2 0.2481 0.1429 0.5656 1.0
C C105 2 0.2567 0.3639 0.4458 1.0
C C106 2 0.2694 0.8444 0.4462 1.0
C C107 2 0.2718 0.8535 0.7234 1.0
C C108 2 0.2728 0.3144 0.5008 1.0
C C109 2 0.2875 0.5202 0.6732 1.0
C C110 2 0.2913 0.5916 0.0730 1.0
C C111 2 0.2999 0.0396 0.6695 1.0
C C112 2 0.3021 0.7829 0.4953 1.0
C C113 2 0.3031 0.5502 0.3930 1.0
C C114 2 0.3170 0.4963 0.4434 1.0
C C115 2 0.3172 0.5242 0.0199 1.0
C C116 2 0.3234 0.1819 0.1350 1.0
C C117 2 0.3255 0.2224 0.6160 1.0
C C118 2 0.3512 0.1729 0.6660 1.0
C C119 2 0.3527 0.3085 0.1721 1.0
C C120 2 0.3671 0.9868 0.3727 1.0
C C121 2 0.3756 0.0624 0.0532 1.0
C C122 2 0.3810 0.6645 0.5998 1.0
C C123 2 0.3902 0.9250 0.4191 1.0
C C124 2 0.4076 0.6097 0.6480 1.0
C C125 2 0.4126 0.7616 0.1573 1.0
C C126 2 0.4170 0.1923 0.0872 1.0
C C127 2 0.4365 0.6919 0.1042 1.0
C C128 2 0.4417 0.1420 0.8103 1.0
C C129 2 0.4620 0.5137 0.7551 1.0
C C130 2 0.4690 0.0713 0.7579 1.0
C C131 2 0.4947 0.6388 0.7925 1.0
N N132 2 0.1953 0.0349 0.3038 1.0
N N133 2 0.2107 0.5269 0.2911 1.0
N N134 2 0.3143 0.4640 0.7207 1.0
N N135 2 0.3328 0.9921 0.7193 1.0
O O136 2 0.0655 0.0210 0.2876 1.0
O O137 2 0.1514 0.4553 0.2471 1.0
O O138 2 0.2540 0.6436 0.2935 1.0
O O139 2 0.3055 0.1038 0.2820 1.0
]
|
[0.237,0.258,0.241,0.315,0.28,0.243,0.229,0.223,0.213,0.232,0.319,0.234,0.228,0.222,0.24,0.425,0.241,0.221,0.346,0.437,1.0,0.827,0.735,0.611,0.596,0.586,0.489,0.439,0.427,0.398,0.381,0.354,0.349,0.339,0.253,0.249,0.233,0.229,0.225,0.218]
|
COD
|
3500059
|
O4PdS
|
data_[Pd2S4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7353]
_cell_length_b [4.9481]
_cell_length_c [4.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PdS2O13]
_chemical_formula_sum '[Pd2 S4 O26]'
_cell_volume [151.4311]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
S S1 4 0.0000 0.3730 0.5000 0.492
S S2 4 0.0020 0.5000 0.3750 0.508
O O3 8 0.0020 0.3890 0.9050 0.254
O O4 8 0.0030 0.0860 0.4170 0.246
O O5 8 0.0140 0.3820 0.2180 0.246
O O6 8 0.0200 0.2060 0.3760 0.254
O O7 8 0.1910 0.3910 0.6960 0.254
O O8 8 0.1950 0.4220 0.6690 0.254
O O9 4 0.0020 0.0000 0.3570 1.0
O O10 4 0.0090 0.0000 0.2200 1.0
O O11 4 0.1910 0.5000 0.7980 0.492
O O12 4 0.1980 0.5000 0.5920 0.492
O O13 2 0.0000 0.0000 0.5000 1.0
]
|
[0.283,0.403,0.522,0.53,0.404,0.799,0.744,0.642,0.581,0.256,0.424,0.816,0.54,0.439,0.509,0.723,0.536,0.656,0.665,0.674,1.0,0.848,0.746,0.666,0.65,0.548,0.531,0.437,0.404,0.403,0.401,0.391,0.379,0.365,0.333,0.315,0.306,0.302,0.272,0.271]
|
COD
|
2232647
|
C32H38CuN12O6
|
data_[Cu4H152C128N48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.8190]
_cell_length_b [10.9180]
_cell_length_c [17.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH38C32(N2O)6]
_chemical_formula_sum '[Cu4 H152 C128 N48 O24]'
_cell_volume [3523.1116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.4868 0.7500 1.0
H H1 8 0.0172 0.1151 0.6020 1.0
H H2 8 0.0351 0.2498 0.8646 1.0
H H3 8 0.0396 0.4922 0.9763 1.0
H H4 8 0.0518 0.1772 0.3520 1.0
H H5 8 0.0580 0.1870 0.4465 1.0
H H6 8 0.0811 0.2979 0.4172 1.0
H H7 8 0.0881 0.3881 0.0573 1.0
H H8 8 0.0896 0.1513 0.1770 1.0
H H9 8 0.1053 0.4743 0.5918 1.0
H H10 8 0.1379 0.1414 0.6817 1.0
H H11 8 0.1570 0.0018 0.8623 1.0
H H12 8 0.1859 0.0785 0.9588 1.0
H H13 8 0.1916 0.0647 0.4655 1.0
H H14 8 0.2015 0.3080 0.7898 1.0
H H15 8 0.2059 0.4891 0.8597 1.0
H H16 8 0.2295 0.2200 0.2895 1.0
H H17 8 0.2383 0.3627 0.3015 1.0
H H18 8 0.2441 0.4804 0.1577 1.0
H H19 8 0.2455 0.7829 0.1110 1.0
C C20 8 0.0129 0.2623 0.6662 1.0
C C21 8 0.0284 0.2800 0.1777 1.0
C C22 8 0.0441 0.1806 0.6464 1.0
C C23 8 0.0474 0.2312 0.3906 1.0
C C24 8 0.0882 0.4699 0.0373 1.0
C C25 8 0.0888 0.2263 0.2013 1.0
C C26 8 0.1154 0.8035 0.1931 1.0
C C27 8 0.1181 0.3754 0.7720 1.0
C C28 8 0.1373 0.4756 0.0165 1.0
C C29 8 0.1466 0.3030 0.2663 1.0
C C30 8 0.1531 0.7046 0.2570 1.0
C C31 8 0.1579 0.4880 0.8385 1.0
C C32 8 0.1939 0.0068 0.9360 1.0
C C33 8 0.2129 0.4806 0.0864 1.0
C C34 8 0.2241 0.2911 0.3160 1.0
C C35 8 0.2326 0.4858 0.0308 1.0
N N36 8 0.0478 0.3870 0.2268 1.0
N N37 8 0.0487 0.3593 0.7278 1.0
N N38 8 0.1105 0.4769 0.9212 1.0
N N39 8 0.1205 0.4004 0.2809 1.0
N N40 8 0.1489 0.0779 0.0871 1.0
N N41 8 0.1698 0.4835 0.9310 1.0
O O42 8 0.0931 0.0216 0.0458 1.0
O O43 8 0.1492 0.1715 0.0495 1.0
O O44 8 0.2052 0.0446 0.1711 1.0
]
|
[0.682,0.238,0.32,0.371,0.213,0.484,0.106,0.215,0.526,0.159,0.151,0.429,0.758,0.618,0.975,0.578,0.305,0.399,0.745,0.3,1.0,0.742,0.713,0.672,0.553,0.547,0.518,0.501,0.417,0.407,0.375,0.367,0.353,0.347,0.342,0.288,0.283,0.272,0.266,0.251]
|
COD
|
2211162
|
C17H20O2
|
data_[H80C68O8]
loop_
_atom_type_symbol
_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 [9.1240]
_cell_length_b [12.3980]
_cell_length_c [12.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C17O2]
_chemical_formula_sum '[H80 C68 O8]'
_cell_volume [1410.8246]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0067 0.9925 0.7247 1.0
H H1 4 0.0260 0.4413 0.5896 1.0
H H2 4 0.0311 0.5996 0.4391 1.0
H H3 4 0.0635 0.2354 0.8820 1.0
H H4 4 0.0638 0.1539 0.7825 1.0
H H5 4 0.0845 0.8136 0.2327 1.0
H H6 4 0.0937 0.7159 0.4709 1.0
H H7 4 0.1158 0.1144 0.4377 1.0
H H8 4 0.1302 0.6362 0.8263 1.0
H H9 4 0.1396 0.9913 0.1858 1.0
H H10 4 0.1401 0.4199 0.7779 1.0
H H11 4 0.1407 0.1200 0.8928 1.0
H H12 4 0.1545 0.2282 0.2225 1.0
H H13 4 0.1679 0.2938 0.4843 1.0
H H14 4 0.1762 0.8023 0.7087 1.0
H H15 4 0.2032 0.6159 0.4577 1.0
H H16 4 0.2118 0.9735 0.5386 1.0
H H17 4 0.2212 0.2094 0.1053 1.0
H H18 4 0.2214 0.4333 0.3154 1.0
H H19 4 0.2338 0.5464 0.0124 1.0
C C20 4 0.0585 0.1594 0.8608 1.0
C C21 4 0.0860 0.6108 0.6001 1.0
C C22 4 0.0952 0.4865 0.7488 1.0
C C23 4 0.1007 0.4881 0.6255 1.0
C C24 4 0.1052 0.6380 0.4813 1.0
C C25 4 0.1460 0.8277 0.1728 1.0
C C26 4 0.1631 0.4265 0.1197 1.0
C C27 4 0.1664 0.6297 0.1482 1.0
C C28 4 0.1764 0.1295 0.4978 1.0
C C29 4 0.1783 0.9333 0.1448 1.0
C C30 4 0.1867 0.5877 0.7787 1.0
C C31 4 0.2031 0.7419 0.1135 1.0
C C32 4 0.2075 0.2362 0.5254 1.0
C C33 4 0.2200 0.6434 0.6701 1.0
C C34 4 0.2335 0.0459 0.5576 1.0
C C35 4 0.2381 0.5348 0.0917 1.0
C C36 4 0.2414 0.2374 0.1773 1.0
O O37 4 0.0369 0.4044 0.1007 1.0
O O38 4 0.0802 0.6144 0.2215 1.0
]
|
[0.191,0.323,0.216,0.177,0.134,0.244,0.177,0.192,0.208,0.336,0.49,0.499,0.47,0.32,0.207,0.41,0.373,0.511,0.28,0.662,1.0,0.445,0.324,0.255,0.221,0.163,0.15,0.143,0.137,0.131,0.128,0.119,0.115,0.113,0.109,0.104,0.096,0.095,0.092,0.086]
|
COD
|
2244065
|
C18H19Cl2N3O3
|
data_[H152C144N24Cl16O24]
loop_
_atom_type_symbol
_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 [27.1292]
_cell_length_b [7.5587]
_cell_length_c [19.6562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C18N3Cl2O3]
_chemical_formula_sum '[H152 C144 N24 Cl16 O24]'
_cell_volume [3704.0064]
_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 0.0256 0.3785 0.1509 1.0
H H1 8 0.0466 0.4252 0.2704 1.0
H H2 8 0.0515 0.0884 0.3961 1.0
H H3 8 0.0540 0.0772 0.7914 1.0
H H4 8 0.0638 0.3020 0.5839 1.0
H H5 8 0.0776 0.4840 0.3956 1.0
H H6 8 0.0985 0.8777 0.5662 1.0
H H7 8 0.1009 0.0827 0.4721 1.0
H H8 8 0.1061 0.2010 0.7445 1.0
H H9 8 0.1206 0.7864 0.6772 1.0
H H10 8 0.1556 0.2000 0.6493 1.0
H H11 8 0.1591 0.3740 0.6621 1.0
H H12 8 0.1792 0.1025 0.9856 1.0
H H13 8 0.1897 0.2768 0.8005 1.0
H H14 8 0.1898 0.7712 0.7979 1.0
H H15 8 0.2153 0.3590 0.1813 1.0
H H16 8 0.2215 0.2917 0.4229 1.0
H H17 8 0.2288 0.2274 0.9259 1.0
H H18 8 0.2370 0.4820 0.2320 1.0
C C19 8 0.0041 0.1822 0.5890 1.0
C C20 8 0.0327 0.7355 0.5603 1.0
C C21 8 0.0476 0.1148 0.9614 1.0
C C22 8 0.0497 0.3140 0.1378 1.0
C C23 8 0.0649 0.8400 0.5334 1.0
C C24 8 0.0773 0.0102 0.4316 1.0
C C25 8 0.0818 0.3966 0.3010 1.0
C C26 8 0.0894 0.1075 0.8199 1.0
C C27 8 0.0964 0.2752 0.1912 1.0
C C28 8 0.1001 0.4330 0.3757 1.0
C C29 8 0.1103 0.0767 0.8949 1.0
C C30 8 0.1146 0.3182 0.2703 1.0
C C31 8 0.1522 0.3927 0.4201 1.0
C C32 8 0.1635 0.1223 0.9347 1.0
C C33 8 0.1670 0.7196 0.8173 1.0
C C34 8 0.1701 0.2257 0.8249 1.0
C C35 8 0.1862 0.3174 0.3921 1.0
C C36 8 0.1931 0.1969 0.8992 1.0
N N37 8 0.0156 0.3166 0.4837 1.0
N N38 8 0.0316 0.2727 0.5559 1.0
N N39 8 0.1194 0.1802 0.7878 1.0
Cl Cl40 8 0.1757 0.4397 0.5147 1.0
Cl Cl41 8 0.2046 0.0517 0.1435 1.0
O O42 8 0.0234 0.1580 0.6568 1.0
O O43 8 0.1391 0.2860 0.6554 1.0
O O44 8 0.2181 0.4634 0.1885 1.0
]
|
[0.273,0.331,0.17,0.782,0.225,0.404,0.372,0.447,0.541,0.158,0.997,0.625,0.329,0.691,0.469,0.443,0.438,0.198,0.885,0.56,1.0,0.61,0.437,0.232,0.22,0.216,0.159,0.13,0.127,0.122,0.11,0.106,0.104,0.103,0.099,0.099,0.098,0.093,0.092,0.088]
|
COD
|
2212893
|
C24H29N3O
|
data_[H116C96N12O4]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [12.0395]
_cell_length_b [22.2980]
_cell_length_c [7.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H29C24N3O]
_chemical_formula_sum '[H116 C96 N12 O4]'
_cell_volume [2058.6876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.9870 0.2297 1.0
H H1 4 0.0151 0.5571 0.9629 1.0
H H2 4 0.0196 0.9524 0.4115 1.0
H H3 4 0.0263 0.4876 0.3130 1.0
H H4 4 0.0343 0.0906 0.2089 1.0
H H5 4 0.0352 0.3177 0.7582 1.0
H H6 4 0.0402 0.2027 0.1830 1.0
H H7 4 0.0507 0.2169 0.6931 1.0
H H8 4 0.0519 0.1144 0.7342 1.0
H H9 4 0.0759 0.1288 0.3737 1.0
H H10 4 0.0964 0.5399 0.8054 1.0
H H11 4 0.1006 0.3944 0.0080 1.0
H H12 4 0.1007 0.3068 0.5794 1.0
H H13 4 0.1028 0.2990 0.1259 1.0
H H14 4 0.1192 0.3676 0.6864 1.0
H H15 4 0.1288 0.4551 0.1104 1.0
H H16 4 0.1411 0.8170 0.2764 1.0
H H17 4 0.1442 0.6337 0.9289 1.0
H H18 4 0.1554 0.6278 0.4888 1.0
H H19 4 0.1571 0.7302 0.4547 1.0
H H20 4 0.1831 0.3930 0.1716 1.0
H H21 4 0.1937 0.8306 0.4640 1.0
H H22 4 0.1961 0.9924 0.4749 1.0
H H23 4 0.1965 0.0236 0.2869 1.0
H H24 4 0.2085 0.7295 0.9750 1.0
H H25 4 0.2114 0.8317 0.9212 1.0
H H26 4 0.2186 0.0629 0.4581 1.0
H H27 4 0.2194 0.8743 0.3033 1.0
H H28 4 0.2223 0.5321 0.4353 1.0
C C29 4 0.0025 0.2358 0.2335 1.0
C C30 4 0.0063 0.0098 0.8572 1.0
C C31 4 0.0132 0.6556 0.7710 1.0
C C32 4 0.0191 0.5479 0.8381 1.0
C C33 4 0.0263 0.0958 0.3365 1.0
C C34 4 0.0400 0.2935 0.1992 1.0
C C35 4 0.0894 0.7748 0.8405 1.0
C C36 4 0.0927 0.8889 0.8804 1.0
C C37 4 0.1053 0.3244 0.6963 1.0
C C38 4 0.1063 0.6665 0.8770 1.0
C C39 4 0.1106 0.1990 0.7549 1.0
C C40 4 0.1113 0.1378 0.7796 1.0
C C41 4 0.1164 0.4118 0.1227 1.0
C C42 4 0.1288 0.0010 0.8953 1.0
C C43 4 0.1362 0.8331 0.8837 1.0
C C44 4 0.1435 0.7240 0.9067 1.0
C C45 4 0.1668 0.9396 0.9330 1.0
C C46 4 0.1771 0.0288 0.4101 1.0
C C47 4 0.1965 0.2357 0.8190 1.0
C C48 4 0.1973 0.1091 0.8700 1.0
C C49 4 0.2055 0.0452 0.9028 1.0
C C50 4 0.2064 0.8326 0.3379 1.0
C C51 4 0.2164 0.6459 0.4304 1.0
C C52 4 0.2165 0.7071 0.4087 1.0
N N53 4 0.0224 0.4014 0.2387 1.0
N N54 4 0.0577 0.0404 0.4256 1.0
N N55 4 0.1962 0.2963 0.7929 1.0
O O56 4 0.2415 0.4298 0.4979 1.0
]
|
[0.088,0.274,0.261,0.273,0.186,0.285,0.176,0.552,0.897,0.25,0.417,0.825,0.278,0.29,0.309,0.158,0.319,0.177,0.213,0.399,1.0,0.255,0.231,0.212,0.157,0.151,0.116,0.104,0.098,0.087,0.085,0.074,0.061,0.059,0.054,0.052,0.046,0.043,0.039,0.039]
|
COD
|
2215768
|
C25H25N11O14
|
data_[H100C100N44O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8715]
_cell_length_b [19.8920]
_cell_length_c [22.5940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H25C25N11O14]
_chemical_formula_sum '[H100 C100 N44 O56]'
_cell_volume [3088.3259]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0071 0.7053 0.7658 1.0
H H1 4 0.0166 0.2151 0.6657 1.0
H H2 4 0.0276 0.0136 0.2467 1.0
H H3 4 0.0460 0.9946 0.1796 1.0
H H4 4 0.0633 0.2746 0.7089 1.0
H H5 4 0.0823 0.4070 0.9934 1.0
H H6 4 0.0832 0.1282 0.0233 1.0
H H7 4 0.1151 0.7842 0.3431 1.0
H H8 4 0.1232 0.9874 0.8968 1.0
H H9 4 0.1323 0.8343 0.0779 1.0
H H10 4 0.1335 0.7833 0.9286 1.0
H H11 4 0.1426 0.3646 0.7758 1.0
H H12 4 0.1445 0.3707 0.3328 1.0
H H13 4 0.1543 0.5455 0.1202 1.0
H H14 4 0.1569 0.1651 0.6045 1.0
H H15 4 0.1678 0.2554 0.4267 1.0
H H16 4 0.1702 0.8877 0.6482 1.0
H H17 4 0.1736 0.3249 0.2335 1.0
H H18 4 0.1812 0.1853 0.4581 1.0
H H19 4 0.2109 0.2261 0.1374 1.0
H H20 4 0.2147 0.9000 0.1069 1.0
H H21 4 0.2178 0.2572 0.8128 1.0
H H22 4 0.2306 0.6325 0.2182 1.0
H H23 4 0.2329 0.0114 0.2165 1.0
H H24 4 0.2416 0.4322 0.7569 1.0
C C25 4 0.0037 0.6474 0.6203 1.0
C C26 4 0.0179 0.1613 0.9423 1.0
C C27 4 0.0452 0.0780 0.8670 1.0
C C28 4 0.0498 0.3467 0.3124 1.0
C C29 4 0.0659 0.3215 0.2583 1.0
C C30 4 0.0685 0.2267 0.7038 1.0
C C31 4 0.0714 0.6335 0.2923 1.0
C C32 4 0.0718 0.1154 0.9838 1.0
C C33 4 0.0968 0.0313 0.9083 1.0
C C34 4 0.0980 0.0220 0.2107 1.0
C C35 4 0.1059 0.4692 0.0633 1.0
C C36 4 0.1099 0.0493 0.9671 1.0
C C37 4 0.1103 0.4510 0.0044 1.0
C C38 4 0.1454 0.7544 0.3104 1.0
C C39 4 0.1485 0.1910 0.1568 1.0
C C40 4 0.1554 0.5338 0.0803 1.0
C C41 4 0.1556 0.4976 0.9624 1.0
C C42 4 0.1803 0.1791 0.3709 1.0
C C43 4 0.2057 0.5680 0.9750 1.0
C C44 4 0.2058 0.5801 0.0387 1.0
C C45 4 0.2130 0.1290 0.1629 1.0
C C46 4 0.2131 0.8518 0.1090 1.0
C C47 4 0.2279 0.2118 0.4256 1.0
C C48 4 0.2291 0.7959 0.2078 1.0
C C49 4 0.2443 0.6158 0.2578 1.0
N N50 4 0.0195 0.7296 0.5365 1.0
N N51 4 0.0287 0.6936 0.3153 1.0
N N52 4 0.0364 0.0542 0.8059 1.0
N N53 4 0.0524 0.4207 0.1076 1.0
N N54 4 0.0787 0.0934 0.1946 1.0
N N55 4 0.1081 0.7891 0.2546 1.0
N N56 4 0.1344 0.8305 0.1672 1.0
N N57 4 0.1450 0.1543 0.3286 1.0
N N58 4 0.1568 0.4758 0.9017 1.0
N N59 4 0.1621 0.9998 0.0106 1.0
N N60 4 0.2372 0.3548 0.5608 1.0
O O61 4 0.0064 0.4961 0.7029 1.0
O O62 4 0.0078 0.2764 0.9302 1.0
O O63 4 0.0183 0.3632 0.0918 1.0
O O64 4 0.0403 0.4382 0.1590 1.0
O O65 4 0.0669 0.6871 0.6576 1.0
O O66 4 0.0710 0.7361 0.4856 1.0
O O67 4 0.0771 0.0925 0.7663 1.0
O O68 4 0.1250 0.5144 0.8622 1.0
O O69 4 0.1682 0.0165 0.0624 1.0
O O70 4 0.1711 0.3505 0.6100 1.0
O O71 4 0.1838 0.4171 0.8916 1.0
O O72 4 0.2010 0.9427 0.9939 1.0
O O73 4 0.2473 0.6935 0.0306 1.0
O O74 4 0.2484 0.3901 0.4376 1.0
]
|
[0.308,0.296,0.291,0.229,0.266,0.325,0.198,0.252,0.327,0.301,0.132,0.305,0.271,0.372,0.473,0.361,0.238,0.462,0.265,0.318,1.0,0.708,0.619,0.474,0.401,0.341,0.326,0.299,0.265,0.236,0.219,0.217,0.198,0.186,0.182,0.175,0.163,0.151,0.145,0.136]
|
COD
|
2243838
|
C18H16N2O3
|
data_[H32C36N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3518]
_cell_length_b [11.6989]
_cell_length_c [13.3527]
_cell_angle_alpha [64.0190]
_cell_angle_beta [80.3230]
_cell_angle_gamma [76.9520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C18N2O3]
_chemical_formula_sum '[H32 C36 N4 O6]'
_cell_volume [729.8345]
_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 0.0010 0.4060 0.9102 1.0
H H1 2 0.0040 0.9421 0.6303 1.0
H H2 2 0.0430 0.5462 0.2757 1.0
H H3 2 0.1310 0.1475 0.9836 1.0
H H4 2 0.1650 0.6102 0.5766 1.0
H H5 2 0.1710 0.7711 0.1614 1.0
H H6 2 0.1740 0.9887 0.8933 1.0
H H7 2 0.2000 0.2750 0.5718 1.0
H H8 2 0.2290 0.0255 0.7075 1.0
H H9 2 0.2490 0.7916 0.4767 1.0
H H10 2 0.2690 0.5081 0.9546 1.0
H H11 2 0.3650 0.2385 0.0602 1.0
H H12 2 0.3880 0.3773 0.5287 1.0
H H13 2 0.4000 0.8421 0.1308 1.0
H H14 2 0.4540 0.8843 0.4394 1.0
H H15 2 0.4550 0.6950 0.1523 1.0
C C16 2 0.0284 0.0802 0.2908 1.0
C C17 2 0.0668 0.4989 0.7402 1.0
C C18 2 0.0746 0.9496 0.8644 1.0
C C19 2 0.0943 0.4687 0.8521 1.0
C C20 2 0.1007 0.1285 0.0661 1.0
C C21 2 0.1069 0.9743 0.7523 1.0
C C22 2 0.1930 0.5903 0.6545 1.0
C C23 2 0.2018 0.1611 0.2209 1.0
C C24 2 0.2376 0.1829 0.1078 1.0
C C25 2 0.2512 0.5291 0.8769 1.0
C C26 2 0.3473 0.6549 0.6792 1.0
C C27 2 0.3492 0.7606 0.1745 1.0
C C28 2 0.3496 0.2270 0.2581 1.0
C C29 2 0.3624 0.1903 0.3793 1.0
C C30 2 0.3790 0.2866 0.5710 1.0
C C31 2 0.3807 0.6230 0.7916 1.0
C C32 2 0.3823 0.7120 0.2961 1.0
C C33 2 0.4318 0.7960 0.4789 1.0
N N34 2 0.4695 0.3156 0.1805 1.0
N N35 2 0.4725 0.7511 0.5973 1.0
O O36 2 0.2405 0.1135 0.4554 1.0
O O37 2 0.2570 0.6396 0.3706 1.0
O O38 2 0.4258 0.2429 0.6869 1.0
]
|
[0.302,0.285,0.292,0.598,0.515,0.241,0.164,0.264,0.889,0.456,0.441,0.201,0.472,0.587,0.193,0.553,0.54,0.349,0.86,0.983,1.0,0.506,0.396,0.248,0.166,0.154,0.147,0.146,0.105,0.104,0.103,0.102,0.093,0.093,0.088,0.087,0.084,0.082,0.079,0.079]
|
COD
|
2218844
|
C16H14OS
|
data_[H56C64S4O4]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [5.6106]
_cell_length_b [7.6239]
_cell_length_c [30.4770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C16SO]
_chemical_formula_sum '[H56 C64 S4 O4]'
_cell_volume [1303.6431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0145 0.1817 0.1950 1.0
H H1 4 0.0862 0.6226 0.4586 1.0
H H2 4 0.0902 0.5848 0.7366 1.0
H H3 4 0.1006 0.7446 0.1749 1.0
H H4 4 0.1247 0.5411 0.6073 1.0
H H5 4 0.1381 0.1443 0.2677 1.0
H H6 4 0.1456 0.6315 0.5341 1.0
H H7 4 0.1523 0.1830 0.8204 1.0
H H8 4 0.1756 0.1063 0.6252 1.0
H H9 4 0.1902 0.5731 0.8134 1.0
H H10 4 0.2070 0.4000 0.1471 1.0
H H11 4 0.2120 0.1378 0.5569 1.0
H H12 4 0.2288 0.2792 0.1043 1.0
H H13 4 0.2308 0.8677 0.9812 1.0
C C14 4 0.0098 0.6998 0.2385 1.0
C C15 4 0.0197 0.0813 0.6357 1.0
C C16 4 0.0318 0.6011 0.8219 1.0
C C17 4 0.0389 0.5045 0.0342 1.0
C C18 4 0.0575 0.1397 0.7569 1.0
C C19 4 0.0835 0.7219 0.2817 1.0
C C20 4 0.0956 0.0849 0.5385 1.0
C C21 4 0.1093 0.5107 0.9429 1.0
C C22 4 0.1275 0.1609 0.7129 1.0
C C23 4 0.1296 0.0815 0.4935 1.0
C C24 4 0.1525 0.7588 0.2044 1.0
C C25 4 0.1679 0.5200 0.8952 1.0
C C26 4 0.2016 0.1981 0.7908 1.0
C C27 4 0.2247 0.5701 0.4708 1.0
C C28 4 0.2257 0.4003 0.1151 1.0
C C29 4 0.2412 0.4252 0.0157 1.0
S S30 4 0.0192 0.0150 0.4094 1.0
O O31 4 0.1355 0.5222 0.3821 1.0
]
|
[0.267,0.314,0.29,0.48,0.261,0.329,0.325,0.329,0.563,0.563,0.316,0.316,0.432,0.534,0.538,0.538,0.259,0.433,0.433,0.406,1.0,0.505,0.349,0.284,0.241,0.196,0.19,0.172,0.165,0.161,0.16,0.159,0.124,0.114,0.114,0.113,0.11,0.109,0.108,0.105]
|
COD
|
2222422
|
C4H4CdN6S4
|
data_[Cd4H16C16S16N24]
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 [12.6419]
_cell_length_b [10.8341]
_cell_length_c [7.7241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH4C4(S2N3)2]
_chemical_formula_sum '[Cd4 H16 C16 S16 N24]'
_cell_volume [1056.6621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0826 0.2500 1.0
H H1 8 0.0834 0.4501 0.1182 1.0
H H2 8 0.1546 0.4871 0.2687 1.0
C C3 8 0.1117 0.3759 0.6243 1.0
C C4 8 0.1230 0.1560 0.5808 1.0
S S5 8 0.1475 0.0010 0.0727 1.0
S S6 8 0.1760 0.2562 0.7380 1.0
N N7 8 0.0565 0.3398 0.4858 1.0
N N8 8 0.0650 0.2136 0.4627 1.0
N N9 8 0.1172 0.4936 0.6767 1.0
]
|
[0.427,0.873,0.398,0.476,0.347,0.764,0.762,0.589,0.456,0.655,0.818,0.502,0.733,0.382,0.489,0.981,0.725,0.393,0.794,0.489,1.0,0.807,0.777,0.594,0.539,0.52,0.509,0.485,0.464,0.435,0.423,0.381,0.376,0.366,0.366,0.362,0.353,0.352,0.343,0.335]
|
COD
|
2211313
|
C4H20CoO10S
|
data_[Co18H360C72S18O180]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.6560]
_cell_length_b [15.6560]
_cell_length_c [29.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CoH20C4SO10]
_chemical_formula_sum '[Co18 H360 C72 S18 O180]'
_cell_volume [6186.4487]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 18 0.0000 0.3272 0.2500 1.0
H H1 36 0.0090 0.2481 0.1745 1.0
H H2 36 0.0107 0.4194 0.3268 1.0
H H3 36 0.0247 0.5395 0.7923 1.0
H H4 36 0.0351 0.1659 0.5643 1.0
H H5 36 0.0402 0.1294 0.3090 1.0
H H6 36 0.0493 0.5224 0.5999 1.0
H H7 36 0.0540 0.1472 0.9665 1.0
H H8 36 0.0573 0.1332 0.9134 1.0
H H9 36 0.0979 0.2042 0.7709 1.0
H H10 36 0.1005 0.5381 0.4896 1.0
C C11 36 0.0354 0.1604 0.9371 1.0
C C12 36 0.0774 0.1979 0.3007 1.0
S S13 18 0.0000 0.3586 0.7500 1.0
O O14 36 0.0031 0.3981 0.1108 1.0
O O15 36 0.0139 0.2381 0.2996 1.0
O O16 36 0.0203 0.5892 0.7986 1.0
O O17 36 0.0495 0.2737 0.1140 1.0
O O18 36 0.0701 0.4829 0.5975 1.0
]
|
[0.491,0.495,0.241,0.617,0.763,0.395,0.972,0.605,0.513,0.604,0.606,0.875,0.835,0.653,0.733,0.678,0.61,0.766,0.871,0.962,1.0,0.956,0.558,0.479,0.253,0.231,0.2,0.185,0.162,0.144,0.131,0.122,0.109,0.108,0.107,0.105,0.094,0.087,0.085,0.084]
|
COD
|
2011092
|
C18H14O
|
data_[H112C144O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0547]
_cell_length_b [17.3780]
_cell_length_c [17.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C18O]
_chemical_formula_sum '[H112 C144 O8]'
_cell_volume [2508.2044]
_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 0.0020 0.6453 0.9290 1.0
H H1 8 0.0230 0.6582 0.7890 1.0
H H2 8 0.0400 0.1060 0.9210 1.0
H H3 8 0.0620 0.0582 0.7884 1.0
H H4 8 0.0690 0.5401 0.3661 1.0
H H5 8 0.0710 0.7107 0.3337 1.0
H H6 8 0.0790 0.2367 0.9519 1.0
H H7 8 0.1200 0.0366 0.5213 1.0
H H8 8 0.1300 0.1313 0.3817 1.0
H H9 8 0.1530 0.0137 0.9995 1.0
H H10 8 0.1980 0.6390 0.4341 1.0
H H11 8 0.2270 0.2348 0.5688 1.0
H H12 8 0.2370 0.2313 0.3179 1.0
H H13 8 0.2380 0.0144 0.3561 1.0
C C14 8 0.0219 0.1120 0.6862 1.0
C C15 8 0.0368 0.1052 0.6078 1.0
C C16 8 0.0729 0.0539 0.7326 1.0
C C17 8 0.1032 0.1218 0.9684 1.0
C C18 8 0.1075 0.0418 0.5768 1.0
C C19 8 0.1273 0.1958 0.9869 1.0
C C20 8 0.1388 0.5129 0.2028 1.0
C C21 8 0.1526 0.6880 0.1750 1.0
C C22 8 0.1614 0.5185 0.1222 1.0
C C23 8 0.1699 0.0667 0.0144 1.0
C C24 8 0.1741 0.5724 0.2581 1.0
C C25 8 0.1760 0.6470 0.2468 1.0
C C26 8 0.1857 0.5560 0.3433 1.0
C C27 8 0.1857 0.6893 0.3215 1.0
C C28 8 0.2133 0.2135 0.0528 1.0
C C29 8 0.2237 0.6584 0.1019 1.0
C C30 8 0.2397 0.5824 0.0818 1.0
C C31 8 0.2430 0.6297 0.3786 1.0
O O32 8 0.0909 0.7491 0.6767 1.0
]
|
[0.276,0.258,0.275,0.245,0.126,0.434,0.235,0.237,0.213,0.164,0.526,0.531,0.352,0.405,0.462,0.234,0.554,0.175,0.465,0.318,1.0,0.976,0.722,0.553,0.474,0.362,0.277,0.262,0.255,0.249,0.244,0.235,0.186,0.177,0.145,0.139,0.131,0.117,0.116,0.115]
|
COD
|
2228947
|
C15H14N2O7
|
data_[H56C60N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2870]
_cell_length_b [7.2870]
_cell_length_c [28.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C15N2O7]
_chemical_formula_sum '[H56 C60 N8 O28]'
_cell_volume [1495.2002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0226 0.8130 0.2610 1.0
H H1 4 0.0671 0.5481 0.6377 1.0
H H2 4 0.0770 0.1949 0.6885 1.0
H H3 4 0.0926 0.0621 0.6194 1.0
H H4 4 0.0936 0.3266 0.0322 1.0
H H5 4 0.0948 0.1355 0.7731 1.0
H H6 4 0.1111 0.0041 0.2742 1.0
H H7 4 0.1133 0.8780 0.0004 1.0
H H8 4 0.1172 0.0427 0.5381 1.0
H H9 4 0.1206 0.5836 0.5585 1.0
H H10 4 0.1371 0.2895 0.4553 1.0
H H11 4 0.1480 0.9979 0.7023 1.0
H H12 4 0.1929 0.4153 0.7839 1.0
H H13 4 0.2014 0.4155 0.1923 1.0
C C14 4 0.0061 0.3383 0.1457 1.0
C C15 4 0.0153 0.3131 0.3917 1.0
C C16 4 0.0232 0.8105 0.4029 1.0
C C17 4 0.0277 0.3204 0.4402 1.0
C C18 4 0.1155 0.3419 0.0645 1.0
C C19 4 0.1211 0.8731 0.0333 1.0
C C20 4 0.1259 0.8721 0.2765 1.0
C C21 4 0.1474 0.8550 0.1321 1.0
C C22 4 0.1760 0.1279 0.7037 1.0
C C23 4 0.1785 0.3944 0.1603 1.0
C C24 4 0.1838 0.5812 0.6273 1.0
C C25 4 0.1960 0.1879 0.7546 1.0
C C26 4 0.2031 0.0913 0.6047 1.0
C C27 4 0.2146 0.6043 0.5802 1.0
C C28 4 0.2175 0.0810 0.5560 1.0
N N29 4 0.1829 0.2619 0.3660 1.0
N N30 4 0.2012 0.7496 0.4209 1.0
O O31 4 0.1401 0.8157 0.3249 1.0
O O32 4 0.1533 0.8355 0.1798 1.0
O O33 4 0.1827 0.3806 0.7563 1.0
O O34 4 0.2026 0.3110 0.3248 1.0
O O35 4 0.2029 0.8284 0.8875 1.0
O O36 4 0.2041 0.3510 0.8967 1.0
O O37 4 0.2440 0.7981 0.4607 1.0
]
|
[0.271,0.274,0.271,0.14,0.304,0.483,0.306,0.312,0.368,0.26,0.139,0.556,0.171,0.291,0.5,0.484,0.21,0.574,0.194,0.322,1.0,0.753,0.696,0.569,0.448,0.408,0.373,0.301,0.278,0.245,0.24,0.188,0.179,0.176,0.167,0.161,0.16,0.13,0.127,0.126]
|
COD
|
2207573
|
C18H14N2
|
data_[H84C108N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8420]
_cell_length_b [12.5010]
_cell_length_c [17.6960]
_cell_angle_alpha [80.2690]
_cell_angle_beta [81.2070]
_cell_angle_gamma [76.4120]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9N]
_chemical_formula_sum '[H84 C108 N12]'
_cell_volume [2071.2353]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 -0.0000 0.4017 0.3793 1.0
H H1 2 0.0097 0.3501 0.0396 1.0
H H2 2 0.0410 0.4868 0.5854 1.0
H H3 2 0.0430 0.0790 0.4364 1.0
H H4 2 0.0592 0.3277 0.8189 1.0
H H5 2 0.0690 0.7012 0.7070 1.0
H H6 2 0.0731 0.1788 0.4690 1.0
H H7 2 0.0760 0.4751 0.1016 1.0
H H8 2 0.0787 0.0627 0.0978 1.0
H H9 2 0.0891 0.0142 0.8192 1.0
H H10 2 0.1015 0.7253 0.3715 1.0
H H11 2 0.1197 0.5942 0.2563 1.0
H H12 2 0.1230 0.9586 0.3387 1.0
H H13 2 0.1344 0.7529 0.8152 1.0
H H14 2 0.1558 0.9485 0.6811 1.0
H H15 2 0.1953 0.3118 0.5875 1.0
H H16 2 0.1967 0.8882 0.2236 1.0
H H17 2 0.2131 0.2043 0.9035 1.0
H H18 2 0.2195 0.1203 0.9799 1.0
H H19 2 0.2247 0.3034 0.4552 1.0
H H20 2 0.2796 0.6270 0.8933 1.0
H H21 2 0.3128 0.4761 0.0939 1.0
H H22 2 0.3181 0.9790 0.8448 1.0
H H23 2 0.3324 0.7334 0.3600 1.0
H H24 2 0.3395 0.1415 0.6207 1.0
H H25 2 0.3404 0.9701 0.1281 1.0
H H26 2 0.3436 0.6228 0.2190 1.0
H H27 2 0.3496 0.5689 0.5730 1.0
H H28 2 0.3599 0.4351 0.4062 1.0
H H29 2 0.3701 0.4504 0.8674 1.0
H H30 2 0.3704 0.8369 0.6564 1.0
H H31 2 0.3728 0.9713 0.4368 1.0
H H32 2 0.3862 0.8686 0.9571 1.0
H H33 2 0.3957 0.7292 0.1029 1.0
H H34 2 0.4125 0.1268 0.1442 1.0
H H35 2 0.4449 0.2452 0.7999 1.0
H H36 2 0.4594 0.6550 0.4622 1.0
H H37 2 0.4622 0.1088 0.7248 1.0
H H38 2 0.4713 0.3081 0.2078 1.0
H H39 2 0.4722 0.3533 0.0260 1.0
H H40 2 0.4813 0.8478 0.5328 1.0
H H41 2 0.4836 0.4344 0.2851 1.0
C C42 2 0.0136 0.9237 0.9136 1.0
C C43 2 0.0314 0.6838 0.1652 1.0
C C44 2 0.0548 0.8573 0.9807 1.0
C C45 2 0.0627 0.7482 0.0954 1.0
C C46 2 0.0789 0.5425 0.6022 1.0
C C47 2 0.1043 0.3515 0.0376 1.0
C C48 2 0.1145 0.9686 0.8643 1.0
C C49 2 0.1175 0.1115 0.4467 1.0
C C50 2 0.1286 0.6508 0.7388 1.0
C C51 2 0.1384 0.6380 0.2096 1.0
C C52 2 0.1435 0.4258 0.0742 1.0
C C53 2 0.1527 0.6923 0.4126 1.0
C C54 2 0.1617 0.5969 0.5336 1.0
C C55 2 0.1680 0.6809 0.8034 1.0
C C56 2 0.1733 0.1935 0.9571 1.0
C C57 2 0.1814 0.9919 0.3002 1.0
C C58 2 0.1823 0.5425 0.7242 1.0
C C59 2 0.1945 0.8358 0.9978 1.0
C C60 2 0.1990 0.7661 0.0713 1.0
C C61 2 0.2002 0.0314 0.5055 1.0
C C62 2 0.2005 0.9535 0.6308 1.0
C C63 2 0.2059 0.2794 0.9981 1.0
C C64 2 0.2254 0.9507 0.2317 1.0
C C65 2 0.2267 0.0850 0.3106 1.0
C C66 2 0.2375 0.3828 0.6736 1.0
C C67 2 0.2459 0.2995 0.6296 1.0
C C68 2 0.2524 0.9480 0.8798 1.0
C C69 2 0.2563 0.6050 0.8501 1.0
C C70 2 0.2695 0.2274 0.3592 1.0
C C71 2 0.2735 0.6547 0.1872 1.0
C C72 2 0.2739 0.3040 0.4060 1.0
C C73 2 0.2741 0.4667 0.7711 1.0
C C74 2 0.2830 0.4265 0.0699 1.0
C C75 2 0.2905 0.6984 0.4051 1.0
C C76 2 0.2935 0.8820 0.9466 1.0
C C77 2 0.3003 0.6007 0.5310 1.0
C C78 2 0.3046 0.7183 0.1181 1.0
C C79 2 0.3101 0.4998 0.8353 1.0
C C80 2 0.3104 0.3648 0.7384 1.0
C C81 2 0.3117 0.0002 0.1740 1.0
C C82 2 0.3141 0.1364 0.2535 1.0
C C83 2 0.3285 0.8863 0.6168 1.0
C C84 2 0.3291 0.9661 0.4873 1.0
C C85 2 0.3313 0.1983 0.6500 1.0
C C86 2 0.3423 0.2274 0.2843 1.0
C C87 2 0.3550 0.3820 0.3763 1.0
C C88 2 0.3559 0.0932 0.1836 1.0
C C89 2 0.3652 0.6520 0.4654 1.0
C C90 2 0.3773 0.3523 0.0293 1.0
C C91 2 0.3933 0.8928 0.5442 1.0
C C92 2 0.3953 0.2597 0.7572 1.0
C C93 2 0.4049 0.1784 0.7126 1.0
C C94 2 0.4223 0.3065 0.2571 1.0
C C95 2 0.4288 0.3820 0.3031 1.0
N N96 2 0.0243 0.1960 0.9600 1.0
N N97 2 0.0866 0.6421 0.4750 1.0
N N98 2 0.1341 0.0268 0.5768 1.0
N N99 2 0.1588 0.4905 0.6658 1.0
N N100 2 0.1981 0.1416 0.3741 1.0
N N101 2 0.3424 0.2784 0.9939 1.0
]
|
[0.28,0.224,0.226,0.207,0.218,0.253,0.259,0.245,0.362,0.231,0.266,0.165,0.246,0.246,0.235,0.337,0.22,0.272,0.341,0.282,1.0,0.897,0.826,0.777,0.636,0.496,0.48,0.327,0.315,0.254,0.238,0.225,0.213,0.206,0.206,0.201,0.187,0.182,0.178,0.178]
|
COD
|
2235872
|
C11H12N2O6
|
data_[H96C88N16O48]
loop_
_atom_type_symbol
_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 [10.4378]
_cell_length_b [13.9110]
_cell_length_c [17.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11(NO3)2]
_chemical_formula_sum '[H96 C88 N16 O48]'
_cell_volume [2446.6351]
_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 0.0002 0.6630 0.2120 1.0
H H1 4 0.0038 0.1583 0.6577 1.0
H H2 4 0.0146 0.0070 0.7099 1.0
H H3 4 0.0270 0.1143 0.2134 1.0
H H4 4 0.0814 0.2179 0.2389 1.0
H H5 4 0.0993 0.0688 0.0747 1.0
H H6 4 0.1012 0.1526 0.4897 1.0
H H7 4 0.1201 0.2210 0.0649 1.0
H H8 4 0.1460 0.6333 0.0820 1.0
H H9 4 0.1945 0.5667 0.1566 1.0
H H10 4 0.2138 0.1688 0.8666 1.0
H H11 4 0.2545 0.1582 0.4985 1.0
H H12 4 0.2655 0.5777 0.4964 1.0
H H13 4 0.2964 0.6033 0.1122 1.0
H H14 4 0.2997 0.1227 0.8156 1.0
H H15 4 0.3653 0.1950 0.8839 1.0
H H16 4 0.3781 0.7135 0.4293 1.0
H H17 4 0.3875 0.7098 0.2696 1.0
H H18 4 0.3896 0.6321 0.9377 1.0
H H19 4 0.4158 0.5799 0.4969 1.0
H H20 4 0.4537 0.6897 0.7948 1.0
H H21 4 0.4663 0.7392 0.7169 1.0
H H22 4 0.4939 0.0836 0.1717 1.0
H H23 4 0.4942 0.5658 0.7255 1.0
C C24 4 0.0631 0.1560 0.2578 1.0
C C25 4 0.0668 0.5309 0.8206 1.0
C C26 4 0.0740 0.6223 0.8511 1.0
C C27 4 0.1793 0.0413 0.1036 1.0
C C28 4 0.1797 0.5507 0.6328 1.0
C C29 4 0.1806 0.0264 0.3348 1.0
C C30 4 0.1878 0.1633 0.5272 1.0
C C31 4 0.1937 0.6625 0.8947 1.0
C C32 4 0.1950 0.7367 0.4244 1.0
C C33 4 0.2063 0.5825 0.1057 1.0
C C34 4 0.2125 0.0863 0.5892 1.0
C C35 4 0.2959 0.5216 0.3959 1.0
C C36 4 0.2970 0.0934 0.1168 1.0
C C37 4 0.2976 0.5940 0.6790 1.0
C C38 4 0.3005 0.1447 0.8677 1.0
C C39 4 0.3009 0.5143 0.8804 1.0
C C40 4 0.3053 0.1907 0.0832 1.0
C C41 4 0.3080 0.6068 0.9089 1.0
C C42 4 0.3254 0.5907 0.4641 1.0
C C43 4 0.4090 0.7293 0.7506 1.0
C C44 4 0.4139 0.0501 0.1624 1.0
C C45 4 0.4148 0.5402 0.6939 1.0
N N46 4 0.0526 0.6021 0.6121 1.0
N N47 4 0.1914 0.2411 0.0591 1.0
N N48 4 0.3117 0.6899 0.4398 1.0
N N49 4 0.4254 0.0406 0.3995 1.0
O O50 4 0.0472 0.0566 0.9153 1.0
O O51 4 0.0497 0.6879 0.6161 1.0
O O52 4 0.0932 0.6990 0.4330 1.0
O O53 4 0.1792 0.0009 0.5551 1.0
O O54 4 0.1835 0.1158 0.3068 1.0
O O55 4 0.2464 0.5421 0.3278 1.0
O O56 4 0.2561 0.0994 0.6588 1.0
O O57 4 0.2896 0.6830 0.7067 1.0
O O58 4 0.3345 0.0660 0.9228 1.0
O O59 4 0.4124 0.2230 0.0778 1.0
O O60 4 0.4242 0.1260 0.4079 1.0
O O61 4 0.4714 0.0047 0.5865 1.0
]
|
[0.234,0.271,0.261,0.294,0.291,0.196,0.317,0.402,0.245,0.298,0.141,0.511,0.354,0.274,0.226,0.382,0.265,0.843,0.501,0.561,1.0,0.693,0.64,0.635,0.491,0.395,0.351,0.34,0.335,0.269,0.247,0.238,0.233,0.221,0.201,0.186,0.168,0.148,0.124,0.121]
|
COD
|
2014844
|
C25H16
|
data_[H128C200]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.2491]
_cell_length_b [11.1522]
_cell_length_c [18.6918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C25]
_chemical_formula_sum '[H128 C200]'
_cell_volume [3361.7246]
_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 0.0250 0.5548 0.8388 1.0
H H1 4 0.0313 0.5683 0.9667 1.0
H H2 4 0.0351 0.6416 0.2293 1.0
H H3 4 0.0541 0.6348 0.4333 1.0
H H4 4 0.0579 0.1963 0.5121 1.0
H H5 4 0.0598 0.5328 0.5810 1.0
H H6 4 0.1371 0.6414 0.1858 1.0
H H7 4 0.1473 0.6988 0.6111 1.0
H H8 4 0.1512 0.1814 0.1167 1.0
H H9 4 0.1626 0.7473 0.4337 1.0
H H10 4 0.1749 0.2002 0.4546 1.0
H H11 4 0.1991 0.5785 0.0989 1.0
H H12 4 0.2199 0.0251 0.8245 1.0
H H13 4 0.2330 0.0803 0.0159 1.0
H H14 4 0.2340 0.0465 0.2529 1.0
H H15 4 0.2447 0.5600 0.6134 1.0
H H16 4 0.2465 0.6663 0.3825 1.0
H H17 4 0.2623 0.7330 0.0636 1.0
H H18 4 0.2689 0.0415 0.4836 1.0
H H19 4 0.2774 0.0765 0.6836 1.0
H H20 4 0.2978 0.5348 0.8831 1.0
H H21 4 0.3013 0.7176 0.7429 1.0
H H22 4 0.3396 0.2170 0.0425 1.0
H H23 4 0.3646 0.2236 0.3273 1.0
H H24 4 0.3678 0.6089 0.5475 1.0
H H25 4 0.3681 0.6891 0.3694 1.0
H H26 4 0.3882 0.0893 0.8909 1.0
H H27 4 0.4221 0.0823 0.7322 1.0
H H28 4 0.4554 0.2250 0.1714 1.0
H H29 4 0.4592 0.0469 0.5456 1.0
H H30 4 0.4800 0.5040 0.5501 1.0
H H31 4 0.4845 0.7240 0.9755 1.0
C C32 4 0.0066 0.0989 0.8643 1.0
C C33 4 0.0074 0.1160 0.5767 1.0
C C34 4 0.0107 0.1079 0.6524 1.0
C C35 4 0.0137 0.1965 0.8209 1.0
C C36 4 0.0395 0.7068 0.1989 1.0
C C37 4 0.0542 0.5987 0.6103 1.0
C C38 4 0.0601 0.1933 0.5639 1.0
C C39 4 0.0670 0.1788 0.7146 1.0
C C40 4 0.0712 0.0110 0.8762 1.0
C C41 4 0.0870 0.6028 0.4107 1.0
C C42 4 0.0871 0.1798 0.8037 1.0
C C43 4 0.1000 0.7073 0.1730 1.0
C C44 4 0.1063 0.6970 0.6289 1.0
C C45 4 0.1156 0.2344 0.1257 1.0
C C46 4 0.1182 0.2406 0.2014 1.0
C C47 4 0.1199 0.0576 0.8430 1.0
C C48 4 0.1502 0.2187 0.3371 1.0
C C49 4 0.1519 0.6687 0.4116 1.0
C C50 4 0.1679 0.1736 0.2768 1.0
C C51 4 0.1860 0.5074 0.3458 1.0
C C52 4 0.1872 0.1698 0.4139 1.0
C C53 4 0.2015 0.6207 0.3802 1.0
C C54 4 0.2225 0.0782 0.2938 1.0
C C55 4 0.2427 0.0753 0.4308 1.0
C C56 4 0.2574 0.5776 0.1187 1.0
C C57 4 0.2600 0.0299 0.3709 1.0
C C58 4 0.2810 0.0801 0.0673 1.0
C C59 4 0.2874 0.5028 0.6251 1.0
C C60 4 0.2945 0.6690 0.0971 1.0
C C61 4 0.3040 0.0153 0.6688 1.0
C C62 4 0.3439 0.1631 0.0836 1.0
C C63 4 0.3498 0.6833 0.7853 1.0
C C64 4 0.3574 0.5012 0.7008 1.0
C C65 4 0.3800 0.6656 0.1254 1.0
C C66 4 0.3826 0.5772 0.7730 1.0
C C67 4 0.3892 0.7376 0.8606 1.0
C C68 4 0.3898 0.0192 0.6976 1.0
C C69 4 0.4129 0.1674 0.1597 1.0
C C70 4 0.4185 0.0865 0.2180 1.0
C C71 4 0.4185 0.2420 0.8516 1.0
C C72 4 0.4220 0.6421 0.5738 1.0
C C73 4 0.4265 0.5709 0.1747 1.0
C C74 4 0.4328 0.1313 0.8895 1.0
C C75 4 0.4358 0.7471 0.1122 1.0
C C76 4 0.4547 0.5284 0.8360 1.0
C C77 4 0.4594 0.6866 0.9238 1.0
C C78 4 0.4831 0.0814 0.3069 1.0
C C79 4 0.4842 0.1984 0.3499 1.0
C C80 4 0.4885 0.5810 0.5745 1.0
C C81 4 0.4928 0.5816 0.9116 1.0
]
|
[0.377,0.239,0.316,0.238,0.176,0.213,0.119,0.378,0.364,0.483,0.375,0.372,0.273,0.671,0.288,0.532,0.391,0.232,0.311,0.316,1.0,0.944,0.525,0.483,0.257,0.235,0.202,0.198,0.182,0.181,0.178,0.167,0.139,0.136,0.13,0.12,0.114,0.108,0.108,0.102]
|
COD
|
2017156
|
C23H29N3O3
|
data_[H116C92N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1533]
_cell_length_b [11.1645]
_cell_length_c [20.9270]
_cell_angle_alpha [84.8200]
_cell_angle_beta [82.9880]
_cell_angle_gamma [63.1530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H29C23(NO)3]
_chemical_formula_sum '[H116 C92 N12 O12]'
_cell_volume [2099.0384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0024 0.8925 0.2684 1.0
H H1 2 0.0105 0.7620 0.3098 1.0
H H2 2 0.0214 0.7682 0.8212 1.0
H H3 2 0.0282 0.2756 0.4211 1.0
H H4 2 0.0390 0.6244 0.6797 1.0
H H5 2 0.0455 0.8354 0.7528 1.0
H H6 2 0.0513 0.8661 0.3402 1.0
H H7 2 0.0676 0.6857 0.0506 1.0
H H8 2 0.0872 0.3919 0.9752 1.0
H H9 2 0.1121 0.2356 0.8110 1.0
H H10 2 0.1383 0.5059 0.7890 1.0
H H11 2 0.1501 0.5766 0.3748 1.0
H H12 2 0.1530 0.7159 0.4978 1.0
H H13 2 0.1678 0.4395 0.4813 1.0
H H14 2 0.1691 0.7388 0.1819 1.0
H H15 2 0.1692 0.0641 0.0866 1.0
H H16 2 0.1808 0.6949 0.9004 1.0
H H17 2 0.1815 0.6101 0.2261 1.0
H H18 2 0.1853 0.7381 0.7909 1.0
H H19 2 0.1947 0.8845 0.6265 1.0
H H20 2 0.2019 0.0767 0.8033 1.0
H H21 2 0.2043 0.1880 0.0632 1.0
H H22 2 0.2072 0.2094 0.2658 1.0
H H23 2 0.2133 0.3512 0.4189 1.0
H H24 2 0.2134 0.9479 0.4226 1.0
H H25 2 0.2273 0.9065 0.2218 1.0
H H26 2 0.2278 0.9485 0.6844 1.0
H H27 2 0.2292 0.2940 0.6964 1.0
H H28 2 0.2436 0.1475 0.8554 1.0
H H29 2 0.2575 0.3130 0.2901 1.0
H H30 2 0.2601 0.8600 0.0464 1.0
H H31 2 0.2759 0.8921 0.2931 1.0
H H32 2 0.2781 0.3179 0.5852 1.0
H H33 2 0.2845 0.1212 0.4312 1.0
H H34 2 0.2862 0.5234 0.7005 1.0
H H35 2 0.3077 0.7891 0.6771 1.0
H H36 2 0.3261 0.0377 0.0488 1.0
H H37 2 0.3284 0.6231 0.1978 1.0
H H38 2 0.3298 0.6312 0.0532 1.0
H H39 2 0.3348 0.0795 0.1716 1.0
H H40 2 0.3360 0.7946 0.4187 1.0
H H41 2 0.3427 0.5547 0.9897 1.0
H H42 2 0.3433 0.2913 0.9783 1.0
H H43 2 0.3567 0.2041 0.7424 1.0
H H44 2 0.3612 0.1548 0.2970 1.0
H H45 2 0.3822 0.9133 0.3989 1.0
H H46 2 0.3867 0.7931 0.2390 1.0
H H47 2 0.3928 0.4111 0.7940 1.0
H H48 2 0.3981 0.2611 0.6740 1.0
H H49 2 0.4010 0.6121 0.5176 1.0
H H50 2 0.4025 0.4036 0.0964 1.0
H H51 2 0.4307 0.8220 0.7614 1.0
H H52 2 0.4439 0.7523 0.8321 1.0
H H53 2 0.4609 0.3038 0.4421 1.0
H H54 2 0.4697 0.0976 0.1315 1.0
H H55 2 0.4735 0.3370 0.2293 1.0
H H56 2 0.4904 0.0246 0.2015 1.0
H H57 2 0.4964 0.3003 0.8880 1.0
C C58 2 0.0560 0.8233 0.3005 1.0
C C59 2 0.0732 0.6811 0.5871 1.0
C C60 2 0.0818 0.8063 0.7955 1.0
C C61 2 0.0891 0.4567 0.8813 1.0
C C62 2 0.1129 0.6229 0.6468 1.0
C C63 2 0.1198 0.0053 0.9124 1.0
C C64 2 0.1240 0.8936 0.8857 1.0
C C65 2 0.1495 0.3944 0.9379 1.0
C C66 2 0.1622 0.1487 0.8340 1.0
C C67 2 0.1720 0.9918 0.9718 1.0
C C68 2 0.1747 0.5070 0.0894 1.0
C C69 2 0.1776 0.7710 0.9187 1.0
C C70 2 0.1799 0.4625 0.8279 1.0
C C71 2 0.1805 0.6766 0.5393 1.0
C C72 2 0.2167 0.7451 0.2746 1.0
C C73 2 0.2198 0.0986 0.0525 1.0
C C74 2 0.2247 0.6728 0.2147 1.0
C C75 2 0.2250 0.8689 0.0053 1.0
C C76 2 0.2269 0.7595 0.9789 1.0
C C77 2 0.2476 0.3603 0.4597 1.0
C C78 2 0.2485 0.5671 0.3679 1.0
C C79 2 0.2589 0.5628 0.6591 1.0
C C80 2 0.2676 0.3407 0.1617 1.0
C C81 2 0.2707 0.8764 0.6536 1.0
C C82 2 0.2751 0.6298 0.0174 1.0
C C83 2 0.2780 0.2370 0.5020 1.0
C C84 2 0.2825 0.8429 0.2554 1.0
C C85 2 0.2922 0.2266 0.2701 1.0
C C86 2 0.2927 0.2376 0.5668 1.0
C C87 2 0.2948 0.1215 0.4757 1.0
C C88 2 0.3008 0.6418 0.3241 1.0
C C89 2 0.3012 0.3358 0.9397 1.0
C C90 2 0.3057 0.4149 0.1117 1.0
C C91 2 0.3171 0.8856 0.4283 1.0
C C92 2 0.3266 0.0065 0.5140 1.0
C C93 2 0.3270 0.6156 0.5509 1.0
C C94 2 0.3286 0.1213 0.6047 1.0
C C95 2 0.3306 0.4057 0.8307 1.0
C C96 2 0.3325 0.2260 0.6975 1.0
C C97 2 0.3460 0.0051 0.5780 1.0
C C98 2 0.3664 0.5597 0.6109 1.0
C C99 2 0.3685 0.4777 0.3988 1.0
C C100 2 0.3694 0.2307 0.2048 1.0
C C101 2 0.3919 0.3411 0.8864 1.0
C C102 2 0.4206 0.0962 0.1747 1.0
C C103 2 0.4964 0.7500 0.7893 1.0
N N104 2 0.0658 0.4815 0.1232 1.0
N N105 2 0.1233 0.3796 0.1691 1.0
N N106 2 0.1466 0.6091 0.0434 1.0
N N107 2 0.3801 0.3805 0.4456 1.0
N N108 2 0.4429 0.6033 0.3269 1.0
N N109 2 0.4845 0.5027 0.3746 1.0
O O110 2 0.0590 0.1291 0.8810 1.0
O O111 2 0.0717 0.9184 0.8267 1.0
O O112 2 0.1617 0.1074 0.9934 1.0
O O113 2 0.3456 0.8872 0.4931 1.0
O O114 2 0.3523 0.1080 0.6682 1.0
O O115 2 0.3898 0.8867 0.6141 1.0
]
|
[0.293,0.219,0.338,0.217,0.27,0.268,0.211,0.228,0.308,0.345,0.475,0.18,0.246,0.223,0.349,0.168,0.277,0.283,0.414,0.299,1.0,0.968,0.956,0.946,0.936,0.922,0.88,0.785,0.773,0.748,0.729,0.717,0.63,0.556,0.476,0.444,0.376,0.36,0.357,0.339]
|
COD
|
2235835
|
C13H8N2O2S
|
data_[H32C52S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6092]
_cell_length_b [12.7854]
_cell_length_c [11.9938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C13S(NO)2]
_chemical_formula_sum '[H32 C52 S4 N8 O8]'
_cell_volume [1166.7819]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0530 0.2224 0.2869 1.0
H H1 4 0.0561 0.0538 0.2199 1.0
H H2 4 0.1533 0.5963 0.9536 1.0
H H3 4 0.1621 0.0170 0.0460 1.0
H H4 4 0.1979 0.7257 0.4612 1.0
H H5 4 0.2667 0.1477 0.9320 1.0
H H6 4 0.3325 0.6510 0.6137 1.0
H H7 4 0.4235 0.7455 0.2621 1.0
C C8 4 0.0966 0.2082 0.2163 1.0
C C9 4 0.0984 0.1079 0.1759 1.0
C C10 4 0.1613 0.2114 0.6497 1.0
C C11 4 0.1620 0.0859 0.0710 1.0
C C12 4 0.2087 0.6256 0.0157 1.0
C C13 4 0.2240 0.2348 0.5433 1.0
C C14 4 0.2249 0.1630 0.0027 1.0
C C15 4 0.2342 0.0526 0.5983 1.0
C C16 4 0.2349 0.7324 0.0203 1.0
C C17 4 0.2641 0.5614 0.1027 1.0
C C18 4 0.3152 0.7230 0.6114 1.0
C C19 4 0.3456 0.6091 0.1930 1.0
C C20 4 0.3705 0.7156 0.1996 1.0
S S21 4 0.2914 0.1210 0.4793 1.0
N N22 4 0.1691 0.1066 0.6789 1.0
N N23 4 0.4205 0.5447 0.2823 1.0
O O24 4 0.3857 0.5669 0.3777 1.0
O O25 4 0.4828 0.5262 0.7447 1.0
]
|
[0.201,0.26,0.283,0.273,0.303,0.201,0.313,0.218,0.504,0.433,0.609,0.261,0.555,0.319,0.366,0.31,0.498,0.625,0.181,0.315,1.0,0.89,0.547,0.537,0.359,0.323,0.306,0.302,0.299,0.269,0.238,0.219,0.19,0.179,0.177,0.175,0.175,0.171,0.169,0.158]
|
COD
|
2228901
|
BO7PZn3
|
data_[Zn18B6P6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.4624]
_cell_length_b [8.4624]
_cell_length_c [13.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Zn3BPO7]
_chemical_formula_sum '[Zn18 B6 P6 O42]'
_cell_volume [810.5132]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.0064 0.3355 0.2544 1.0
Zn Zn1 6 0.0108 0.6819 0.1150 1.0
Zn Zn2 6 0.3599 0.3532 0.3823 1.0
B B3 2 0.0000 0.0000 0.1948 1.0
B B4 2 0.3333 0.6667 0.2751 1.0
B B5 2 0.6667 0.3333 0.2820 1.0
P P6 3 0.0144 0.3120 0.5000 1.0
P P7 3 0.3633 0.0103 0.0000 1.0
O O8 6 0.0853 0.8974 0.1965 1.0
O O9 6 0.0996 0.2856 0.4019 1.0
O O10 6 0.1480 0.6008 0.2724 1.0
O O11 6 0.4783 0.2556 0.2846 1.0
O O12 6 0.4786 0.0462 0.0983 1.0
O O13 3 0.0440 0.5069 0.5000 1.0
O O14 3 0.1903 0.3982 0.0000 1.0
O O15 3 0.2942 0.1477 0.0000 1.0
O O16 3 0.3593 0.1891 0.5000 1.0
]
|
[0.408,0.408,0.385,0.385,0.571,0.571,0.736,0.736,0.768,0.721,0.768,0.721,0.233,0.721,0.233,0.869,0.721,0.869,0.64,0.64,1.0,0.884,0.878,0.84,0.757,0.705,0.686,0.685,0.504,0.498,0.494,0.484,0.443,0.417,0.408,0.396,0.391,0.389,0.27,0.252]
|
COD
|
2208129
|
C5H5CdCl2NO
|
data_[Cd4H20C20N4Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3258]
_cell_length_b [15.5310]
_cell_length_c [6.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH5C5NCl2O]
_chemical_formula_sum '[Cd4 H20 C20 N4 Cl8 O4]'
_cell_volume [771.5537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.5000 0.0000 1.0
H H1 8 0.0741 0.2924 0.1037 1.0
H H2 8 0.0769 0.1461 0.0964 1.0
H H3 4 0.0000 0.0791 0.7500 1.0
C C4 8 0.0448 0.2640 0.9610 1.0
C C5 8 0.0450 0.1770 0.9556 1.0
C C6 4 0.0000 0.3121 0.7500 1.0
N N7 4 0.0000 0.1345 0.7500 1.0
Cl Cl8 8 0.2387 0.4398 0.4553 1.0
O O9 4 0.0000 0.3949 0.7500 1.0
]
|
[0.676,0.326,0.693,0.778,0.523,0.519,0.326,0.72,0.555,0.248,0.295,0.493,0.707,0.443,0.456,0.723,0.633,0.572,0.474,0.999,1.0,0.857,0.732,0.721,0.689,0.688,0.676,0.673,0.666,0.636,0.629,0.599,0.58,0.562,0.55,0.529,0.515,0.49,0.484,0.483]
|
COD
|
2225276
|
C20H20N4O4Zn
|
data_[Zn4H80C80N16O16]
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 [Pca2_1]
_cell_length_a [10.6750]
_cell_length_b [13.8580]
_cell_length_c [13.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZnH20C20(NO)4]
_chemical_formula_sum '[Zn4 H80 C80 N16 O16]'
_cell_volume [2013.3838]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1945 0.7513 0.6770 1.0
H H1 4 0.0188 0.4419 0.0315 1.0
H H2 4 0.0262 0.0641 0.6317 1.0
H H3 4 0.0373 0.8159 0.2921 1.0
H H4 4 0.0376 0.5876 0.4260 1.0
H H5 4 0.0419 0.3048 0.6815 1.0
H H6 4 0.0659 0.1076 0.8187 1.0
H H7 4 0.0824 0.4364 0.2177 1.0
H H8 4 0.0944 0.4351 0.5361 1.0
H H9 4 0.1067 0.2296 0.1473 1.0
H H10 4 0.1241 0.0702 0.3029 1.0
H H11 4 0.1315 0.5708 0.1130 1.0
H H12 4 0.1567 0.7754 0.4458 1.0
H H13 4 0.1737 0.3731 0.3858 1.0
H H14 4 0.1797 0.6076 0.8563 1.0
H H15 4 0.1832 0.9677 0.5715 1.0
H H16 4 0.1873 0.3358 0.6857 1.0
H H17 4 0.2048 0.1897 0.9907 1.0
H H18 4 0.2202 0.2342 0.8073 1.0
H H19 4 0.2217 0.4356 0.9355 1.0
H H20 4 0.2305 0.9719 0.4055 1.0
C C21 4 0.0147 0.1368 0.4052 1.0
C C22 4 0.0166 0.8671 0.0063 1.0
C C23 4 0.0349 0.5456 0.4792 1.0
C C24 4 0.0418 0.1747 0.8258 1.0
C C25 4 0.0470 0.0680 0.5655 1.0
C C26 4 0.0474 0.7973 0.8316 1.0
C C27 4 0.0653 0.2229 0.0875 1.0
C C28 4 0.0795 0.7801 0.4770 1.0
C C29 4 0.1023 0.4736 0.4805 1.0
C C30 4 0.1063 0.0716 0.3698 1.0
C C31 4 0.1122 0.8005 0.0472 1.0
C C32 4 0.1200 0.2010 0.0013 1.0
C C33 4 0.1212 0.2987 0.7093 1.0
C C34 4 0.1367 0.4869 0.2322 1.0
C C35 4 0.1396 0.2381 0.7815 1.0
C C36 4 0.1399 0.0089 0.5297 1.0
C C37 4 0.1646 0.5606 0.1753 1.0
C C38 4 0.1681 0.0118 0.4305 1.0
C C39 4 0.1961 0.4382 0.4052 1.0
C C40 4 0.2312 0.5816 0.8080 1.0
N N41 4 0.0272 0.1987 0.9320 1.0
N N42 4 0.0615 0.7663 0.5733 1.0
N N43 4 0.2033 0.4994 0.3164 1.0
N N44 4 0.2491 0.6199 0.2205 1.0
O O45 4 0.0107 0.2747 0.3026 1.0
O O46 4 0.1427 0.7259 0.0031 1.0
O O47 4 0.1502 0.8263 0.7963 1.0
O O48 4 0.1618 0.8271 0.1314 1.0
]
|
[0.246,0.246,0.233,0.233,0.291,0.117,0.342,0.342,0.184,0.275,0.433,0.417,0.217,0.417,0.275,0.433,0.184,0.319,0.319,0.144,1.0,0.95,0.908,0.891,0.817,0.697,0.618,0.612,0.595,0.587,0.586,0.578,0.575,0.57,0.57,0.552,0.545,0.541,0.507,0.501]
|
COD
|
2205718
|
C48H76F12Nd4O42S4
|
data_[Nd16H224C160S16O160F48.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.0937]
_cell_length_b [24.6345]
_cell_length_c [16.7428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NdH14C10SO10F3]
_chemical_formula_sum '[Nd16 H224 C160 S16 O160 F48.0]'
_cell_volume [8824.6234]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0347 0.3933 0.6705 1.0
Nd Nd1 8 0.0858 0.2760 0.8287 1.0
H H2 8 0.0047 0.0421 0.1982 0.5
H H3 8 0.0091 0.2919 0.3100 0.5
H H4 8 0.0220 0.3764 0.3803 1.0
H H5 8 0.0230 0.2790 0.6380 1.0
H H6 8 0.0312 0.4540 0.4613 1.0
H H7 8 0.0320 0.2919 0.2341 0.5
H H8 8 0.0348 0.0421 0.3057 0.5
H H9 8 0.0395 0.0421 0.2539 0.5
H H10 8 0.0411 0.2919 0.2941 0.5
H H11 8 0.0628 0.3943 0.0291 1.0
H H12 8 0.0637 0.3470 0.9945 1.0
H H13 8 0.0744 0.0435 0.8723 1.0
H H14 8 0.0857 0.4576 0.1071 1.0
H H15 8 0.0920 0.3930 0.8530 1.0
H H16 8 0.0975 0.2771 0.0122 1.0
H H17 8 0.1059 0.1973 0.2209 1.0
H H18 8 0.1079 0.2130 0.7078 1.0
H H19 8 0.1085 0.1326 0.2297 1.0
H H20 8 0.1189 0.1189 0.9512 1.0
H H21 8 0.1192 0.4892 0.6889 1.0
H H22 8 0.1330 0.4474 0.0729 1.0
H H23 8 0.1383 0.1696 0.3182 1.0
H H24 8 0.1499 0.4628 0.7725 1.0
H H25 8 0.1518 0.3765 0.5406 1.0
H H26 8 0.1556 0.3044 0.0328 1.0
H H27 8 0.1627 0.1920 0.1250 1.0
H H28 8 0.1700 0.2010 0.7952 1.0
H H29 8 0.2145 0.2091 0.0453 1.0
H H30 8 0.2460 0.1416 0.3809 1.0
H H31 8 0.2476 0.1483 0.9010 1.0
H H32 8 0.2477 0.2947 0.1198 1.0
C C33 8 0.0097 0.4527 0.3271 1.0
C C34 8 0.0119 0.3957 0.3262 1.0
C C35 8 0.0184 0.4775 0.4109 1.0
C C36 8 0.0441 0.0627 0.8218 1.0
C C37 8 0.0462 0.1192 0.8233 1.0
C C38 8 0.0496 0.1842 0.4372 1.0
C C39 8 0.0950 0.1432 0.9036 1.0
C C40 8 0.1310 0.1664 0.2557 1.0
C C41 8 0.1431 0.3718 0.5900 1.0
C C42 8 0.1868 0.3359 0.7488 1.0
C C43 8 0.1937 0.1661 0.2532 1.0
C C44 8 0.1941 0.3527 0.6723 1.0
C C45 8 0.1994 0.1816 0.1774 1.0
C C46 8 0.2433 0.3173 0.8250 1.0
C C47 8 0.2452 0.2973 0.9061 1.0
C C48 8 0.2481 0.1506 0.3272 1.0
C C49 8 0.2486 0.0078 0.4606 1.0
C C50 4 0.0000 0.0289 0.2500 1.0
C C51 4 0.0000 0.0325 0.7500 1.0
C C52 4 0.0000 0.1508 0.7500 1.0
C C53 4 0.0000 0.3051 0.2500 1.0
C C54 4 0.0000 0.3671 0.2500 1.0
C C55 4 0.0000 0.4838 0.2500 1.0
S S56 8 0.0056 0.1947 0.4963 0.47
S S57 8 0.0606 0.2492 0.4906 0.53
S S58 8 0.2234 0.4474 0.9741 1.0
O O59 8 0.0028 0.2770 0.4435 0.53
O O60 8 0.0110 0.4744 0.9235 1.0
O O61 8 0.0137 0.2963 0.6731 1.0
O O62 8 0.0174 0.1405 0.0084 0.47
O O63 8 0.0386 0.3707 0.9943 1.0
O O64 8 0.0423 0.2322 0.0570 0.47
O O65 8 0.0493 0.2126 0.5846 0.47
O O66 8 0.0626 0.3720 0.8251 1.0
O O67 8 0.0762 0.2369 0.5827 0.53
O O68 8 0.0893 0.3827 0.5759 1.0
O O69 8 0.1093 0.1916 0.9174 1.0
O O70 8 0.1111 0.2690 0.4756 0.53
O O71 8 0.1185 0.4637 0.7217 1.0
O O72 8 0.1195 0.2950 0.9946 1.0
O O73 8 0.1216 0.4508 0.1131 1.0
O O74 8 0.1337 0.3375 0.7504 1.0
O O75 8 0.1340 0.2132 0.7625 1.0
O O76 8 0.1624 0.4387 0.9675 1.0
O O77 8 0.1998 0.2872 0.9199 1.0
O O78 8 0.2232 0.4609 0.8906 1.0
O O79 8 0.2304 0.0915 0.9729 1.0
O O80 8 0.2452 0.3279 0.1290 1.0
O O81 4 0.0000 0.2033 0.7500 1.0
O O82 4 0.0000 0.4637 0.7500 1.0
F F83 8 0.0025 0.1559 0.4508 0.53
F F84 8 0.0227 0.1815 0.3515 1.0
F F85 8 0.0833 0.2337 0.4424 0.47
F F86 8 0.0964 0.1504 0.4754 1.0
F F87 8 0.1926 0.0224 0.4472 1.0
F F88 8 0.2143 0.4493 0.4933 1.0
F F89 8 0.2483 0.4935 0.6148 1.0
]
|
[0.558,0.471,0.594,0.634,0.594,0.597,0.706,0.266,0.776,0.619,0.548,0.437,0.369,0.512,0.426,0.589,0.597,0.701,0.971,0.436,1.0,0.994,0.902,0.87,0.792,0.784,0.763,0.761,0.752,0.712,0.701,0.649,0.604,0.598,0.597,0.585,0.584,0.577,0.569,0.564]
|
COD
|
2211319
|
C35H34N4O2S
|
data_[H68C70S2N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.3427]
_cell_length_b [12.0148]
_cell_length_c [13.0102]
_cell_angle_alpha [95.6040]
_cell_angle_beta [110.8870]
_cell_angle_gamma [109.5670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H34C35S(N2O)2]
_chemical_formula_sum '[H68 C70 S2 N8 O4]'
_cell_volume [1512.6679]
_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 0.0085 0.9331 0.3440 1.0
H H1 2 0.0117 0.3512 0.0068 1.0
H H2 2 0.0322 0.1981 0.8303 1.0
H H3 2 0.0475 0.8566 0.8735 1.0
H H4 2 0.0517 0.0161 0.0968 1.0
H H5 2 0.0517 0.6454 0.1209 1.0
H H6 2 0.0737 0.3474 0.5021 1.0
H H7 2 0.0861 0.1808 0.9551 1.0
H H8 2 0.1120 0.0004 0.5739 1.0
H H9 2 0.1446 0.6736 0.0539 1.0
H H10 2 0.1490 0.2585 0.5127 1.0
H H11 2 0.1671 0.5435 0.4526 1.0
H H12 2 0.1693 0.7916 0.7908 1.0
H H13 2 0.1784 0.5397 0.6536 1.0
H H14 2 0.1808 0.3562 0.3788 1.0
H H15 2 0.1847 0.3500 0.6916 1.0
H H16 2 0.2028 0.7655 0.5962 1.0
H H17 2 0.2465 0.8908 0.5641 1.0
H H18 2 0.2478 0.5468 0.0057 1.0
H H19 2 0.2691 0.5568 0.3948 1.0
H H20 2 0.2768 0.5479 0.1900 1.0
H H21 2 0.2870 0.5496 0.7730 1.0
H H22 2 0.3213 0.4286 0.9161 1.0
H H23 2 0.3234 0.4003 0.4823 1.0
H H24 2 0.3260 0.3899 0.6823 1.0
H H25 2 0.3342 0.8773 0.6826 1.0
H H26 2 0.3408 0.1711 0.8124 1.0
H H27 2 0.3471 0.9279 0.0383 1.0
H H28 2 0.3857 0.7781 0.3981 1.0
H H29 2 0.3868 0.4349 0.2869 1.0
H H30 2 0.4119 0.2122 0.6686 1.0
H H31 2 0.4316 0.3153 0.0120 1.0
H H32 2 0.4597 0.1029 0.9573 1.0
H H33 2 0.4680 0.7432 0.8249 1.0
C C34 2 0.0056 0.1573 0.8842 1.0
C C35 2 0.0068 0.9705 0.7750 1.0
C C36 2 0.0274 0.0115 0.6841 1.0
C C37 2 0.0607 0.8868 0.8136 1.0
C C38 2 0.0617 0.9808 0.1627 1.0
C C39 2 0.0688 0.6844 0.0637 1.0
C C40 2 0.1002 0.9718 0.6350 1.0
C C41 2 0.1342 0.8477 0.7635 1.0
C C42 2 0.1562 0.8898 0.6747 1.0
C C43 2 0.1635 0.3439 0.5275 1.0
C C44 2 0.2202 0.0093 0.2265 1.0
C C45 2 0.2296 0.8817 0.1997 1.0
C C46 2 0.2335 0.4036 0.4569 1.0
C C47 2 0.2383 0.3976 0.6555 1.0
C C48 2 0.2392 0.8250 0.3043 1.0
C C49 2 0.2428 0.8524 0.6249 1.0
C C50 2 0.2521 0.5360 0.4598 1.0
C C51 2 0.2636 0.5300 0.6922 1.0
C C52 2 0.2906 0.5001 0.0442 1.0
C C53 2 0.3001 0.1000 0.1757 1.0
C C54 2 0.3087 0.5014 0.1541 1.0
C C55 2 0.3352 0.4306 0.9913 1.0
C C56 2 0.3546 0.8796 0.1839 1.0
C C57 2 0.3679 0.6261 0.5663 1.0
C C58 2 0.3746 0.4336 0.2122 1.0
C C59 2 0.3752 0.6214 0.6699 1.0
C C60 2 0.3957 0.9010 0.0974 1.0
C C61 2 0.4012 0.3625 0.0488 1.0
C C62 2 0.4181 0.1595 0.8131 1.0
C C63 2 0.4221 0.3641 0.1599 1.0
C C64 2 0.4253 0.8344 0.2690 1.0
C C65 2 0.4320 0.2015 0.3684 1.0
C C66 2 0.4597 0.1841 0.7271 1.0
C C67 2 0.4891 0.1181 0.8999 1.0
C C68 2 0.4998 0.7060 0.7755 1.0
S S69 2 0.3017 0.0807 0.3790 1.0
N N70 2 0.1020 0.8141 0.0986 1.0
N N71 2 0.3567 0.8053 0.3394 1.0
N N72 2 0.4121 0.1965 0.2569 1.0
N N73 2 0.4693 0.7175 0.5451 1.0
O O74 2 0.1545 0.8009 0.3440 1.0
O O75 2 0.2692 0.0894 0.0754 1.0
]
|
[0.211,0.169,0.298,0.25,0.205,0.326,0.34,0.188,0.281,0.253,0.239,0.121,0.211,0.089,0.16,0.335,0.353,0.248,0.415,0.101,1.0,0.968,0.702,0.681,0.611,0.605,0.563,0.516,0.51,0.507,0.421,0.395,0.394,0.37,0.363,0.34,0.339,0.338,0.315,0.313]
|
COD
|
2236791
|
C8H5N5
|
data_[H10C16N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4831]
_cell_length_b [6.7538]
_cell_length_c [10.4040]
_cell_angle_alpha [77.8650]
_cell_angle_beta [84.2970]
_cell_angle_gamma [74.4990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C8N5]
_chemical_formula_sum '[H10 C16 N10]'
_cell_volume [428.7147]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0060 0.8975 0.7338 1.0
H H1 2 0.0338 0.4727 0.3357 1.0
H H2 2 0.0557 0.6778 0.8277 1.0
H H3 2 0.1557 0.6315 0.6138 1.0
H H4 2 0.2902 0.4759 0.0938 1.0
C C5 2 0.0044 0.6602 0.6398 1.0
C C6 2 0.0347 0.2341 0.2421 1.0
C C7 2 0.1183 0.2129 0.4715 1.0
C C8 2 0.2158 0.1089 0.8787 1.0
C C9 2 0.3567 0.3342 0.1181 1.0
C C10 2 0.3704 0.8139 0.2807 1.0
C C11 2 0.4074 0.0040 0.2074 1.0
C C12 2 0.4117 0.9574 0.8616 1.0
N N13 2 0.0616 0.2328 0.8943 1.0
N N14 2 0.2152 0.1117 0.5575 1.0
N N15 2 0.2584 0.1938 0.1929 1.0
N N16 2 0.3452 0.6591 0.3388 1.0
N N17 2 0.4436 0.7503 0.9170 1.0
]
|
[0.301,0.245,0.181,0.316,0.311,0.298,0.31,0.533,0.305,0.657,0.191,0.328,0.38,0.154,0.327,0.304,0.357,0.292,0.403,0.386,1.0,0.745,0.653,0.635,0.579,0.535,0.532,0.453,0.412,0.411,0.405,0.374,0.323,0.32,0.315,0.313,0.296,0.286,0.282,0.261]
|
COD
|
2019772
|
C21H29N5O5
|
data_[H58C42N10O10]
loop_
_atom_type_symbol
_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 [7.3610]
_cell_length_b [12.0320]
_cell_length_c [14.1320]
_cell_angle_alpha [109.5900]
_cell_angle_beta [92.4800]
_cell_angle_gamma [99.1400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H29C21(NO)5]
_chemical_formula_sum '[H58 C42 N10 O10]'
_cell_volume [1157.9287]
_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 0.3214 0.6543 1.0
H H1 2 0.0259 0.0516 0.6099 1.0
H H2 2 0.0327 0.4546 0.3002 1.0
H H3 2 0.0628 0.7476 0.2728 1.0
H H4 2 0.0824 0.8056 0.8116 1.0
H H5 2 0.0912 0.9286 0.9038 1.0
H H6 2 0.0941 0.1708 0.1274 1.0
H H7 2 0.1216 0.3971 0.1979 1.0
H H8 2 0.1390 0.6376 0.1039 1.0
H H9 2 0.1587 0.5566 0.8834 1.0
H H10 2 0.1663 0.5013 0.0754 1.0
H H11 2 0.1720 0.5332 0.5411 1.0
H H12 2 0.1829 0.4202 0.8582 1.0
H H13 2 0.1947 0.8034 0.6248 1.0
H H14 2 0.2031 0.0109 0.6479 1.0
H H15 2 0.2202 0.4840 0.7763 1.0
H H16 2 0.2420 0.0368 0.2649 1.0
H H17 2 0.2680 0.0086 0.4378 1.0
H H18 2 0.2752 0.1634 0.8117 1.0
H H19 2 0.3090 0.6066 0.1586 1.0
H H20 2 0.3530 0.5024 0.5830 1.0
H H21 2 0.4168 0.9135 0.8891 1.0
H H22 2 0.4169 0.1325 0.1732 1.0
H H23 2 0.4280 0.1189 0.5029 1.0
H H24 2 0.4345 0.3361 0.9371 1.0
H H25 2 0.4686 0.9545 0.7954 1.0
H H26 2 0.4721 0.2257 0.9694 1.0
H H27 2 0.4780 0.6602 0.4045 1.0
H H28 2 0.4939 0.3568 0.0529 1.0
C C29 2 0.0204 0.1268 0.4062 1.0
C C30 2 0.0235 0.0561 0.7575 1.0
C C31 2 0.0414 0.8422 0.8782 1.0
C C32 2 0.0589 0.5647 0.2132 1.0
C C33 2 0.0618 0.8411 0.0441 1.0
C C34 2 0.0672 0.0032 0.6482 1.0
C C35 2 0.0723 0.7812 0.5919 1.0
C C36 2 0.0825 0.6846 0.3007 1.0
C C37 2 0.1143 0.1925 0.9290 1.0
C C38 2 0.1227 0.4726 0.2549 1.0
C C39 2 0.1439 0.4778 0.8300 1.0
C C40 2 0.1511 0.9790 0.2156 1.0
C C41 2 0.1558 0.1406 0.8297 1.0
C C42 2 0.1689 0.3642 0.4991 1.0
C C43 2 0.1792 0.5788 0.1302 1.0
C C44 2 0.1919 0.9289 0.1163 1.0
C C45 2 0.2012 0.1655 0.4585 1.0
C C46 2 0.2667 0.7235 0.3625 1.0
C C47 2 0.3110 0.5132 0.3116 1.0
C C48 2 0.4233 0.3006 0.9901 1.0
C C49 2 0.4816 0.0649 0.1477 1.0
N N50 2 0.0050 0.6636 0.5479 1.0
N N51 2 0.2411 0.4808 0.5448 1.0
N N52 2 0.2740 0.2831 0.5055 1.0
N N53 2 0.3108 0.0868 0.4639 1.0
N N54 2 0.3656 0.6359 0.3646 1.0
O O55 2 0.1069 0.7884 0.9468 1.0
O O56 2 0.2333 0.2759 0.0062 1.0
O O57 2 0.3305 0.8292 0.4107 1.0
O O58 2 0.3549 0.9626 0.0813 1.0
O O59 2 0.4155 0.4448 0.3144 1.0
]
|
[0.247,0.264,0.306,0.187,0.222,0.274,0.452,0.373,0.222,0.269,0.441,0.5,0.565,0.322,0.372,0.319,0.503,0.43,0.355,0.632,1.0,0.848,0.607,0.366,0.33,0.269,0.192,0.177,0.163,0.156,0.152,0.145,0.138,0.132,0.126,0.124,0.112,0.109,0.108,0.105]
|
COD
|
2020718
|
C20H22NO2P
|
data_[P4H88C80N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0483]
_cell_length_b [18.8540]
_cell_length_c [15.4364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH22C20NO2]
_chemical_formula_sum '[P4 H88 C80 N4 O8]'
_cell_volume [1746.2845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1118 0.5911 0.3482 1.0
H H1 4 0.0000 0.0520 0.5875 1.0
H H2 4 0.0111 0.6681 0.5334 1.0
H H3 4 0.0440 0.1620 0.7125 1.0
H H4 4 0.0674 0.6697 0.1034 1.0
H H5 4 0.0908 0.7095 0.0134 1.0
H H6 4 0.0935 0.5026 0.7835 1.0
H H7 4 0.1061 0.1536 0.4813 1.0
H H8 4 0.1271 0.2169 0.2102 1.0
H H9 4 0.2130 0.0779 0.9228 1.0
H H10 4 0.2716 0.6061 0.6689 1.0
H H11 4 0.2750 0.0076 0.1153 1.0
H H12 4 0.3087 0.6218 0.8456 1.0
H H13 4 0.3160 0.5395 0.5425 1.0
H H14 4 0.3414 0.0242 0.5394 1.0
H H15 4 0.3828 0.7246 0.6667 1.0
H H16 4 0.3891 0.1858 0.3751 1.0
H H17 4 0.4140 0.0539 0.3800 1.0
H H18 4 0.4183 0.2022 0.5968 1.0
H H19 4 0.4882 0.5662 0.7154 1.0
H H20 4 0.4934 0.6037 0.2495 1.0
H H21 4 0.4970 0.0004 0.0901 1.0
H H22 4 0.4998 0.6765 0.4060 1.0
C C23 4 0.0148 0.1903 0.4494 1.0
C C24 4 0.0170 0.7332 0.3129 1.0
C C25 4 0.0448 0.5091 0.1971 1.0
C C26 4 0.0660 0.6949 0.8117 1.0
C C27 4 0.1004 0.0204 0.6204 1.0
C C28 4 0.1154 0.1799 0.9387 1.0
C C29 4 0.1633 0.2491 0.4242 1.0
C C30 4 0.1784 0.6847 0.3478 1.0
C C31 4 0.1896 0.5559 0.2461 1.0
C C32 4 0.2498 0.1260 0.9130 1.0
C C33 4 0.2758 0.6711 0.8459 1.0
C C34 4 0.3027 0.0039 0.5918 1.0
C C35 4 0.3523 0.2339 0.3850 1.0
C C36 4 0.3891 0.7091 0.3818 1.0
C C37 4 0.3925 0.5722 0.2168 1.0
C C38 4 0.4157 0.5848 0.6588 1.0
C C39 4 0.4377 0.7187 0.8805 1.0
C C40 4 0.4384 0.1417 0.8729 1.0
C C41 4 0.4478 0.5424 0.1398 1.0
C C42 4 0.4885 0.2127 0.8598 1.0
N N43 4 0.3728 0.5248 0.5964 1.0
O O44 4 0.1347 0.0818 0.1540 1.0
O O45 4 0.2613 0.5566 0.4221 1.0
]
|
[0.209,0.245,0.269,0.219,0.211,0.195,0.289,0.263,0.457,0.267,0.279,0.462,0.642,0.222,0.459,0.516,0.609,0.328,0.26,0.361,1.0,0.305,0.279,0.209,0.205,0.184,0.181,0.179,0.165,0.162,0.16,0.158,0.152,0.149,0.146,0.142,0.137,0.129,0.126,0.118]
|
COD
|
2216770
|
C49H56F12Mn2N6O10P2
|
data_[Mn8P8H224C196N24O40F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.4332]
_cell_length_b [16.3878]
_cell_length_c [14.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2P2H56C49N6(O5F6)2]
_chemical_formula_sum '[Mn8 P8 H224 C196 N24 O40 F48]'
_cell_volume [5476.7517]
_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
[
Mn Mn0 8 0.0860 0.1793 0.6422 1.0
P P1 8 0.2265 0.4904 0.0897 1.0
H H2 8 0.0053 0.0497 0.4155 1.0
H H3 8 0.0143 0.3178 0.1315 1.0
H H4 8 0.0279 0.1791 0.0589 1.0
H H5 8 0.0413 0.3828 0.2018 1.0
H H6 8 0.0485 0.1735 0.8200 1.0
H H7 8 0.0576 0.0376 0.8032 1.0
H H8 8 0.0584 0.3815 0.0978 1.0
H H9 8 0.0723 0.3178 0.9167 1.0
H H10 8 0.0768 0.4955 0.6683 1.0
H H11 8 0.0795 0.0733 0.9010 1.0
H H12 8 0.0859 0.4569 0.9265 1.0
H H13 8 0.0995 0.3300 0.4923 1.0
H H14 8 0.1081 0.0957 0.4472 1.0
H H15 8 0.1188 0.3583 0.3403 1.0
H H16 8 0.1224 0.1169 0.2925 1.0
H H17 8 0.1229 0.0549 0.8252 1.0
H H18 8 0.1274 0.2501 0.2358 1.0
H H19 8 0.1377 0.3888 0.7157 1.0
H H20 8 0.1871 0.2342 0.7930 1.0
H H21 8 0.1873 0.3007 0.0127 1.0
H H22 8 0.1899 0.1016 0.1008 1.0
H H23 8 0.1943 0.2079 0.9894 1.0
H H24 8 0.2046 0.2512 0.5514 0.5
H H25 8 0.2088 0.2395 0.0918 1.0
H H26 8 0.2117 0.0352 0.6386 1.0
H H27 8 0.2141 0.3003 0.7292 1.0
H H28 8 0.2231 0.2068 0.6092 0.5
H H29 8 0.2342 0.2475 0.3969 0.5
H H30 8 0.2419 0.1570 0.7028 1.0
H H31 8 0.2450 0.1754 0.5456 0.5
C C32 8 0.0055 0.4905 0.8801 1.0
C C33 8 0.0113 0.3201 0.6321 1.0
C C34 8 0.0278 0.3730 0.1379 1.0
C C35 8 0.0339 0.0590 0.0866 1.0
C C36 8 0.0421 0.3528 0.8995 1.0
C C37 8 0.0470 0.4599 0.6511 1.0
C C38 8 0.0503 0.4364 0.9055 1.0
C C39 8 0.0538 0.1368 0.0716 1.0
C C40 8 0.0561 0.3749 0.6572 1.0
C C41 8 0.0718 0.0063 0.6051 1.0
C C42 8 0.0850 0.0734 0.8351 1.0
C C43 8 0.1047 0.2868 0.4516 1.0
C C44 8 0.1091 0.1490 0.4250 1.0
C C45 8 0.1126 0.3492 0.6906 1.0
C C46 8 0.1127 0.1527 0.0754 1.0
C C47 8 0.1155 0.3045 0.3601 1.0
C C48 8 0.1183 0.1612 0.3323 1.0
C C49 8 0.1214 0.2404 0.2985 1.0
C C50 8 0.1310 0.0106 0.1128 1.0
C C51 8 0.1508 0.0908 0.0968 1.0
C C52 8 0.1736 0.0512 0.6349 1.0
C C53 8 0.1839 0.2461 0.0361 1.0
C C54 8 0.1889 0.2533 0.7290 1.0
C C55 8 0.2107 0.1854 0.6669 1.0
C C56 8 0.2334 0.2189 0.5850 0.5
N N57 8 0.1014 0.2104 0.4853 1.0
N N58 8 0.1309 0.2751 0.6882 1.0
N N59 8 0.1627 0.1270 0.6499 1.0
O O60 8 0.0167 0.2388 0.6377 1.0
O O61 8 0.0180 0.4280 0.3880 1.0
O O62 8 0.0498 0.0805 0.6121 1.0
O O63 8 0.0774 0.1547 0.7989 1.0
O O64 8 0.1274 0.2321 0.0572 1.0
F F65 8 0.1726 0.4415 0.1203 1.0
F F66 8 0.1858 0.4355 0.5579 1.0
F F67 8 0.2177 0.4513 0.9866 1.0
F F68 8 0.2196 0.0379 0.4426 1.0
F F69 8 0.2339 0.0857 0.8783 1.0
F F70 8 0.2356 0.4697 0.6908 1.0
]
|
[0.295,0.197,0.358,0.309,0.362,0.258,0.353,0.495,0.206,0.349,0.321,0.303,0.215,0.613,0.105,0.332,0.569,0.704,0.543,0.321,1.0,0.52,0.41,0.385,0.306,0.282,0.278,0.273,0.257,0.241,0.228,0.207,0.187,0.185,0.183,0.172,0.171,0.149,0.146,0.14]
|
COD
|
2239102
|
C14H22N2O7P2
|
data_[P8H88C56N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1337]
_cell_length_b [28.9015]
_cell_length_c [8.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H22C14N2O7]
_chemical_formula_sum '[P8 H88 C56 N8 O28]'
_cell_volume [1827.2418]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1685 0.0440 0.7862 1.0
P P1 4 0.3564 0.5378 0.2289 1.0
H H2 4 0.0098 0.6148 0.2643 1.0
H H3 4 0.0111 0.2411 0.0026 1.0
H H4 4 0.0598 0.1978 0.8008 1.0
H H5 4 0.0859 0.0399 0.2614 1.0
H H6 4 0.1077 0.1069 0.1293 1.0
H H7 4 0.1092 0.6318 0.8113 1.0
H H8 4 0.1301 0.1526 0.5219 1.0
H H9 4 0.1638 0.0614 0.4303 1.0
H H10 4 0.1642 0.5519 0.9998 1.0
H H11 4 0.1667 0.5467 0.6335 1.0
H H12 4 0.1980 0.7183 0.3945 1.0
H H13 4 0.2600 0.5554 0.5216 1.0
H H14 4 0.2727 0.0541 0.3319 1.0
H H15 4 0.3191 0.2111 0.6781 1.0
H H16 4 0.3218 0.0723 0.0123 1.0
H H17 4 0.3407 0.5258 0.6713 1.0
H H18 4 0.3662 0.6520 0.5004 1.0
H H19 4 0.3769 0.5869 0.8540 1.0
H H20 4 0.3868 0.1476 0.2072 1.0
H H21 4 0.4219 0.7058 0.1334 1.0
H H22 4 0.4618 0.7388 0.9050 1.0
H H23 4 0.4815 0.5955 0.7360 1.0
C C24 4 0.0272 0.6888 0.6603 1.0
C C25 4 0.0551 0.7143 0.5394 1.0
C C26 4 0.1101 0.1076 0.2447 1.0
C C27 4 0.1281 0.6490 0.7272 1.0
C C28 4 0.1804 0.7008 0.4787 1.0
C C29 4 0.2192 0.1635 0.4888 1.0
C C30 4 0.2371 0.1447 0.3473 1.0
C C31 4 0.2560 0.6352 0.6678 1.0
C C32 4 0.2814 0.6611 0.5422 1.0
C C33 4 0.3324 0.1986 0.5828 1.0
C C34 4 0.3631 0.5918 0.7361 1.0
C C35 4 0.3720 0.1604 0.3015 1.0
C C36 4 0.4640 0.2147 0.5343 1.0
C C37 4 0.4863 0.1955 0.3968 1.0
N N38 4 0.1635 0.0611 0.3252 1.0
N N39 4 0.2736 0.5508 0.6299 1.0
O O40 4 0.0557 0.0157 0.8508 1.0
O O41 4 0.0746 0.0648 0.6115 1.0
O O42 4 0.2573 0.5369 0.0289 1.0
O O43 4 0.2710 0.0833 0.9157 1.0
O O44 4 0.2735 0.5702 0.3104 1.0
O O45 4 0.3358 0.0144 0.7872 1.0
O O46 4 0.4461 0.0414 0.2253 1.0
]
|
[0.354,0.263,0.735,0.558,0.377,0.547,0.605,0.068,0.333,0.265,0.481,0.832,0.89,0.76,0.439,0.98,0.459,0.867,0.746,0.19,1.0,0.857,0.642,0.635,0.591,0.552,0.531,0.501,0.423,0.413,0.398,0.342,0.3,0.277,0.22,0.208,0.206,0.193,0.181,0.165]
|
COD
|
2224380
|
C7H7N11O11
|
data_[H28C28N44O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.8000]
_cell_length_b [12.5340]
_cell_length_c [12.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C7(NO)11]
_chemical_formula_sum '[H28 C28 N44 O44]'
_cell_volume [1415.0284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0221 0.5942 0.8804 1.0
H H1 4 0.0321 0.8556 0.1979 1.0
H H2 4 0.0673 0.6129 0.5795 1.0
H H3 4 0.1133 0.2136 0.3534 1.0
H H4 4 0.1648 0.4507 0.8288 1.0
H H5 4 0.2235 0.2746 0.0614 1.0
H H6 4 0.2301 0.7972 0.9962 1.0
C C7 4 0.0756 0.3640 0.2787 1.0
C C8 4 0.1029 0.6166 0.8302 1.0
C C9 4 0.1271 0.6188 0.6456 1.0
C C10 4 0.1668 0.7413 0.9713 1.0
C C11 4 0.1756 0.2665 0.3137 1.0
C C12 4 0.2009 0.5181 0.7954 1.0
C C13 4 0.2300 0.3052 0.1333 1.0
N N14 4 0.0345 0.6569 0.7325 1.0
N N15 4 0.0428 0.4441 0.1047 1.0
N N16 4 0.0508 0.5412 0.3604 1.0
N N17 4 0.0880 0.3569 0.1636 1.0
N N18 4 0.1262 0.1430 0.7806 1.0
N N19 4 0.1327 0.4222 0.6341 1.0
N N20 4 0.1429 0.4598 0.3208 1.0
N N21 4 0.1701 0.8575 0.7102 1.0
N N22 4 0.1813 0.5153 0.6820 1.0
N N23 4 0.1976 0.6977 0.8750 1.0
N N24 4 0.2231 0.2221 0.2123 1.0
O O25 4 0.0499 0.0037 0.3564 1.0
O O26 4 0.0631 0.7117 0.0253 1.0
O O27 4 0.0814 0.0196 0.1239 1.0
O O28 4 0.0826 0.4305 0.5458 1.0
O O29 4 0.0993 0.8696 0.6291 1.0
O O30 4 0.1006 0.4509 0.0176 1.0
O O31 4 0.1111 0.6263 0.3802 1.0
O O32 4 0.1523 0.3400 0.6823 1.0
O O33 4 0.1591 0.9119 0.7894 1.0
O O34 4 0.1743 0.1543 0.8683 1.0
O O35 4 0.1994 0.1282 0.7016 1.0
]
|
[0.153,0.347,0.455,0.469,0.316,0.323,0.345,0.274,0.309,0.353,0.337,0.348,0.563,0.157,0.272,0.463,0.248,0.304,0.363,0.336,1.0,0.583,0.47,0.413,0.382,0.309,0.303,0.236,0.23,0.227,0.197,0.188,0.174,0.164,0.163,0.158,0.158,0.156,0.151,0.15]
|
COD
|
2018420
|
CH10N2O5
|
data_[H40C4N8O20]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [7.5657]
_cell_length_b [9.9027]
_cell_length_c [9.9327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H10CN2O5]
_chemical_formula_sum '[H40 C4 N8 O20]'
_cell_volume [562.4451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0038 0.2322 0.0795 1.0
H H1 4 0.0314 0.2106 0.5787 1.0
H H2 4 0.1091 0.3243 0.0360 1.0
H H3 4 0.1444 0.3208 0.5730 1.0
H H4 4 0.1935 0.4922 0.3810 1.0
H H5 4 0.3085 0.0185 0.1935 1.0
H H6 4 0.3387 0.1940 0.4141 1.0
H H7 4 0.4110 0.1650 0.9470 1.0
H H8 4 0.4794 0.2777 0.5667 1.0
H H9 4 0.4907 0.2833 0.0563 1.0
C C10 2 0.0000 0.0022 0.2500 1.0
C C11 2 0.5000 0.4972 0.2500 1.0
N N12 4 0.0155 0.2740 0.5091 1.0
N N13 4 0.4763 0.2273 0.4921 1.0
O O14 4 0.1163 0.4615 0.2767 1.0
O O15 4 0.1387 0.0622 0.7404 1.0
O O16 4 0.3681 0.4325 0.1018 1.0
O O17 4 0.3815 0.0527 0.1628 1.0
O O18 2 0.0000 0.1331 0.2500 1.0
O O19 2 0.5000 0.3722 0.7500 1.0
]
|
[0.402,0.332,0.332,0.403,0.412,0.54,0.328,0.263,0.451,0.199,0.328,0.264,0.412,0.716,0.722,0.538,0.681,0.614,0.549,0.525,1.0,0.824,0.656,0.382,0.355,0.349,0.338,0.275,0.266,0.252,0.252,0.251,0.232,0.226,0.211,0.204,0.196,0.191,0.178,0.17]
|
COD
|
2202590
|
C15H11Cl3InN3
|
data_[In4H44C60N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [8.4662]
_cell_length_b [14.1130]
_cell_length_c [14.2982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3893]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InH11C15(NCl)3]
_chemical_formula_sum '[In4 H44 C60 N12 Cl12]'
_cell_volume [1621.1616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.3277 0.1277 0.7844 1.0
H H1 4 0.0285 0.0080 0.0940 1.0
H H2 4 0.0290 0.6845 0.1472 1.0
H H3 4 0.0983 0.6546 0.4602 1.0
H H4 4 0.1601 0.0754 0.4303 1.0
H H5 4 0.2147 0.7052 0.9958 1.0
H H6 4 0.2221 0.7104 0.7509 1.0
H H7 4 0.2819 0.0041 0.2238 1.0
H H8 4 0.3182 0.5496 0.0198 1.0
H H9 4 0.4005 0.1463 0.2944 1.0
H H10 4 0.4410 0.7291 0.3831 1.0
H H11 4 0.4725 0.5653 0.4012 1.0
C C12 4 0.0003 0.1703 0.6140 1.0
C C13 4 0.0033 0.1518 0.0926 1.0
C C14 4 0.0318 0.0080 0.6516 1.0
C C15 4 0.0781 0.2343 0.1390 1.0
C C16 4 0.0788 0.0651 0.1244 1.0
C C17 4 0.1205 0.0121 0.4191 1.0
C C18 4 0.1211 0.6610 0.1990 1.0
C C19 4 0.1452 0.5640 0.2140 1.0
C C20 4 0.1530 0.6543 0.9579 1.0
C C21 4 0.2128 0.5620 0.9726 1.0
C C22 4 0.2283 0.0626 0.2008 1.0
C C23 4 0.2344 0.7231 0.2612 1.0
C C24 4 0.2973 0.1476 0.2426 1.0
C C25 4 0.3654 0.6876 0.3384 1.0
C C26 4 0.3830 0.5902 0.3488 1.0
N N27 4 0.0857 0.0979 0.6666 1.0
N N28 4 0.2248 0.2315 0.2132 1.0
N N29 4 0.2773 0.5300 0.2873 1.0
Cl Cl30 4 0.1861 0.1579 0.9087 1.0
Cl Cl31 4 0.3992 0.6493 0.5985 1.0
Cl Cl32 4 0.4529 0.0935 0.6502 1.0
]
|
[0.145,0.443,0.604,0.399,0.434,0.431,0.514,0.332,0.575,0.62,0.213,0.427,0.61,0.531,0.14,0.157,0.595,0.387,0.427,0.172,1.0,0.939,0.76,0.752,0.732,0.704,0.571,0.507,0.498,0.486,0.473,0.46,0.459,0.459,0.458,0.426,0.414,0.411,0.395,0.385]
|
COD
|
2230544
|
C26H16CdN6S2
|
data_[Cd4H64C104S8N24]
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 [Pbcn]
_cell_length_a [13.5295]
_cell_length_b [9.9154]
_cell_length_c [17.5297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdH16C26(SN3)2]
_chemical_formula_sum '[Cd4 H64 C104 S8 N24]'
_cell_volume [2351.6116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3200 0.7500 1.0
H H1 8 0.0362 0.2326 0.0143 1.0
H H2 8 0.0764 0.0194 0.1794 1.0
H H3 8 0.1050 0.1863 0.2679 1.0
H H4 8 0.1179 0.3161 0.4564 1.0
H H5 8 0.1330 0.4896 0.3695 1.0
H H6 8 0.1459 0.1573 0.5897 1.0
H H7 8 0.2220 0.2460 0.0326 1.0
H H8 8 0.2342 0.2517 0.7951 1.0
C C9 8 0.0296 0.3033 0.0488 1.0
C C10 8 0.0618 0.3522 0.4335 1.0
C C11 8 0.0703 0.4567 0.3807 1.0
C C12 8 0.0980 0.1038 0.8771 1.0
C C13 8 0.0987 0.4656 0.1356 1.0
C C14 8 0.1141 0.3607 0.0830 1.0
C C15 8 0.1407 0.0452 0.1909 1.0
C C16 8 0.1574 0.1443 0.2432 1.0
C C17 8 0.1831 0.4731 0.6727 1.0
C C18 8 0.2091 0.1262 0.6010 1.0
C C19 8 0.2122 0.3161 0.0670 1.0
C C20 8 0.2209 0.0182 0.6542 1.0
C C21 8 0.2452 0.3186 0.7589 1.0
S S22 8 0.1641 0.0104 0.9344 1.0
N N23 8 0.0067 0.4887 0.6542 1.0
N N24 8 0.0504 0.1673 0.8377 1.0
N N25 8 0.1674 0.3741 0.7249 1.0
]
|
[0.223,0.269,0.444,0.34,0.42,0.331,0.209,0.308,0.579,0.5,0.429,0.287,0.617,0.664,0.64,0.353,0.339,0.371,0.602,0.517,1.0,0.609,0.506,0.469,0.403,0.38,0.378,0.368,0.347,0.303,0.258,0.256,0.245,0.244,0.224,0.209,0.208,0.205,0.201,0.2]
|
COD
|
2235296
|
C16H16Cl4F6HgN4O2
|
data_[Hg2H32C32N8Cl8O4F12]
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
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 [P-1]
_cell_length_a [9.2485]
_cell_length_b [10.0290]
_cell_length_c [14.7540]
_cell_angle_alpha [79.4000]
_cell_angle_beta [75.7900]
_cell_angle_gamma [67.7400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH16C16N4Cl4(OF3)2]
_chemical_formula_sum '[Hg2 H32 C32 N8 Cl8 O4 F12]'
_cell_volume [1221.4156]
_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 0.1156 0.8250 0.2432 1.0
H H1 2 0.0140 0.5800 0.7700 1.0
H H2 2 0.0299 0.7850 0.8087 1.0
H H3 2 0.1129 0.3575 0.8489 1.0
H H4 2 0.1521 0.7706 0.9338 1.0
H H5 2 0.1822 0.4993 0.4462 1.0
H H6 2 0.2037 0.7525 0.4912 1.0
H H7 2 0.2672 0.2308 0.0022 1.0
H H8 2 0.2751 0.9928 0.0576 1.0
H H9 2 0.3036 0.5629 0.0681 1.0
H H10 2 0.3067 0.0060 0.9601 1.0
H H11 2 0.3153 0.8155 0.5935 1.0
H H12 2 0.3630 0.0783 0.7558 1.0
H H13 2 0.3878 0.2271 0.6286 1.0
H H14 2 0.4396 0.6534 0.7008 1.0
H H15 2 0.4753 0.4119 0.7117 1.0
H H16 2 0.4998 0.9914 0.3061 1.0
C C17 2 0.0629 0.5715 0.8199 1.0
C C18 2 0.0722 0.6965 0.8429 1.0
C C19 2 0.1207 0.4389 0.8660 1.0
C C20 2 0.1446 0.6890 0.9167 1.0
C C21 2 0.1917 0.4308 0.9396 1.0
C C22 2 0.2044 0.5540 0.9630 1.0
C C23 2 0.2500 0.2136 0.4902 1.0
C C24 2 0.2581 0.6842 0.5344 1.0
C C25 2 0.2768 0.3277 0.5263 1.0
C C26 2 0.2792 0.5380 0.5415 1.0
C C27 2 0.3106 0.3687 0.0592 1.0
C C28 2 0.3236 0.7196 0.5960 1.0
C C29 2 0.3561 0.4384 0.6076 1.0
C C30 2 0.3920 0.2790 0.1336 1.0
C C31 2 0.3997 0.6218 0.6601 1.0
C C32 2 0.4205 0.4786 0.6680 1.0
N N33 2 0.2323 0.4628 0.4921 1.0
N N34 2 0.2591 0.3193 0.0012 1.0
N N35 2 0.2803 0.5090 0.0391 1.0
N N36 2 0.3498 0.3080 0.5958 1.0
Cl Cl37 2 0.0685 0.6016 0.3232 1.0
Cl Cl38 2 0.1015 0.0646 0.8452 1.0
Cl Cl39 2 0.1746 0.9720 0.3266 1.0
Cl Cl40 2 0.3673 0.7252 0.1195 1.0
O O41 2 0.2620 0.0518 0.0084 1.0
O O42 2 0.4458 0.0872 0.7187 1.0
F F43 2 0.1251 0.2625 0.4538 1.0
F F44 2 0.2353 0.1121 0.5538 1.0
F F45 2 0.2983 0.2790 0.2160 0.59
F F46 2 0.3440 0.3480 0.2089 0.41
F F47 2 0.3610 0.1590 0.1570 0.41
F F48 2 0.3648 0.1573 0.4248 1.0
F F49 2 0.4537 0.7510 0.8841 0.41
F F50 2 0.4650 0.1429 0.1179 0.59
F F51 2 0.4990 0.6770 0.8538 0.59
]
|
[0.296,0.314,0.212,0.201,0.192,0.407,0.338,0.229,0.345,0.538,0.221,0.397,0.224,0.383,0.414,0.407,0.35,0.472,0.283,0.308,1.0,0.56,0.531,0.503,0.465,0.448,0.445,0.402,0.391,0.386,0.378,0.373,0.371,0.361,0.359,0.356,0.353,0.342,0.342,0.334]
|
COD
|
2022677
|
C6H3Cl2NO2
|
data_[H6C12N2Cl4O4]
loop_
_atom_type_symbol
_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/m]
_cell_length_a [3.8115]
_cell_length_b [13.6452]
_cell_length_c [6.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H3C6N(ClO)2]
_chemical_formula_sum '[H6 C12 N2 Cl4 O4]'
_cell_volume [357.5634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.4237 0.6002 0.4147 1.0
H H1 2 0.0572 0.7500 0.8683 1.0
C C2 4 0.2284 0.6624 0.6552 1.0
C C3 4 0.3731 0.6603 0.4763 1.0
C C4 2 0.1554 0.7500 0.7460 1.0
C C5 2 0.4397 0.7500 0.3924 1.0
N N6 2 0.3994 0.2500 0.7954 1.0
Cl Cl7 4 0.1389 0.5526 0.7669 1.0
O O8 4 0.3346 0.1709 0.8682 1.0
]
|
[0.27,0.316,0.27,0.298,0.144,0.792,0.443,0.991,0.407,0.761,0.826,0.586,0.34,0.849,0.942,0.985,0.537,0.805,0.775,0.26,1.0,0.695,0.593,0.503,0.432,0.398,0.374,0.297,0.284,0.263,0.229,0.224,0.209,0.181,0.177,0.154,0.148,0.145,0.145,0.139]
|
COD
|
2214614
|
C19H22IN
|
data_[H132C114I6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [9.7730]
_cell_length_b [9.7730]
_cell_length_c [32.6300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [H22C19IN]
_chemical_formula_sum '[H132 C114 I6 N6]'
_cell_volume [2699.0038]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 6 0.0092 0.2667 0.6604 1.0
H H1 6 0.0111 0.7102 0.9172 1.0
H H2 6 0.0137 0.0679 0.3147 1.0
H H3 6 0.0200 0.9167 0.4272 1.0
H H4 6 0.0278 0.7211 0.8179 1.0
H H5 6 0.0298 0.4239 0.5531 1.0
H H6 6 0.0406 0.8223 0.0773 1.0
H H7 6 0.0478 0.5454 0.4008 1.0
H H8 6 0.0516 0.4070 0.0155 1.0
H H9 6 0.0601 0.5393 0.1456 1.0
H H10 6 0.0622 0.7510 0.2044 1.0
H H11 6 0.0663 0.8475 0.5424 1.0
H H12 6 0.0994 0.7378 0.6610 1.0
H H13 6 0.1185 0.4196 0.2003 1.0
H H14 6 0.1392 0.5570 0.2291 1.0
H H15 6 0.1688 0.4689 0.9460 1.0
H H16 6 0.1722 0.7972 0.1659 1.0
H H17 6 0.1783 0.6902 0.7678 1.0
H H18 6 0.1858 0.4270 0.7121 1.0
H H19 6 0.1951 0.6475 0.6078 1.0
H H20 6 0.2554 0.5927 0.1923 1.0
H H21 6 0.2800 0.6393 0.9631 1.0
C C22 6 0.0037 0.1858 0.0644 1.0
C C23 6 0.0179 0.9176 0.5950 1.0
C C24 6 0.0400 0.5578 0.1739 1.0
C C25 6 0.0428 0.9164 0.7941 1.0
C C26 6 0.0685 0.7922 0.7962 1.0
C C27 6 0.0690 0.7252 0.1764 1.0
C C28 6 0.0766 0.6515 0.0557 1.0
C C29 6 0.0890 0.3627 0.4076 1.0
C C30 6 0.1186 0.7987 0.0702 1.0
C C31 6 0.1233 0.5150 0.3973 1.0
C C32 6 0.1284 0.3399 0.0654 1.0
C C33 6 0.1482 0.5291 0.2014 1.0
C C34 6 0.1521 0.4518 0.0304 1.0
C C35 6 0.1563 0.7721 0.7656 1.0
C C36 6 0.1894 0.7222 0.6661 1.0
C C37 6 0.1908 0.6131 0.0447 1.0
C C38 6 0.2212 0.5308 0.7041 1.0
C C39 6 0.2682 0.7310 0.6254 1.0
C C40 6 0.2713 0.6205 0.3820 1.0
I I41 6 0.0392 0.3555 0.8057 1.0
N N42 6 0.1281 0.5612 0.6837 1.0
]
|
[0.221,0.341,0.341,0.398,0.398,0.338,0.338,0.242,0.507,0.352,0.278,0.278,0.326,0.507,0.326,0.316,0.515,0.515,0.316,0.241,1.0,0.907,0.902,0.895,0.878,0.851,0.834,0.795,0.719,0.716,0.714,0.704,0.699,0.689,0.659,0.637,0.634,0.621,0.616,0.607]
|
COD
|
2205288
|
C20H23F6IrN5P
|
data_[P2H46Ir2C40N10F12]
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
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1208]
_cell_length_b [11.3070]
_cell_length_c [13.0220]
_cell_angle_alpha [83.5800]
_cell_angle_beta [82.9540]
_cell_angle_gamma [79.5300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH23IrC20N5F6]
_chemical_formula_sum '[P2 H46 Ir2 C40 N10 F12]'
_cell_volume [1161.9965]
_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 0.3873 0.8228 0.3595 1.0
H H1 2 0.0226 0.3914 0.8611 1.0
H H2 2 0.0264 0.9058 0.1538 1.0
H H3 2 0.0292 0.2510 0.5020 1.0
H H4 2 0.0432 0.6827 0.2153 1.0
Ir Ir5 2 0.0760 0.3232 0.2199 1.0
H H6 2 0.1282 0.3641 0.7547 1.0
H H7 2 0.1602 0.1606 0.4376 1.0
H H8 2 0.1695 0.4621 0.5623 1.0
H H9 2 0.1724 0.8019 0.6230 1.0
H H10 2 0.1749 0.1289 0.7105 1.0
H H11 2 0.1762 0.6001 0.5367 1.0
H H12 2 0.2115 0.9586 0.0222 1.0
H H13 2 0.2225 0.2443 0.5074 1.0
H H14 2 0.2473 0.5308 0.6374 1.0
H H15 2 0.2685 0.9858 0.5981 1.0
H H16 2 0.3112 0.3471 0.0156 1.0
H H17 2 0.3198 0.5175 0.0841 1.0
H H18 2 0.3839 0.5782 0.1705 1.0
H H19 2 0.3980 0.0369 0.8880 1.0
H H20 2 0.4341 0.2324 0.8843 1.0
H H21 2 0.4418 0.1810 0.2934 1.0
H H22 2 0.4698 0.4480 0.1439 1.0
H H23 2 0.4706 0.7117 0.7594 1.0
H H24 2 0.4975 0.7333 0.6380 1.0
C C25 2 0.0096 0.4318 0.3484 1.0
C C26 2 0.0157 0.0353 0.8008 1.0
C C27 2 0.0164 0.3821 0.7894 1.0
C C28 2 0.0409 0.0739 0.1852 1.0
C C29 2 0.0746 0.5030 0.2613 1.0
C C30 2 0.1313 0.8605 0.6687 1.0
C C31 2 0.1339 0.0564 0.7198 1.0
C C32 2 0.1384 0.2389 0.4632 1.0
C C33 2 0.1434 0.3343 0.3733 1.0
C C34 2 0.1611 0.1100 0.0981 1.0
C C35 2 0.1614 0.5375 0.5915 1.0
C C36 2 0.1898 0.9713 0.6542 1.0
C C37 2 0.2336 0.0366 0.0211 1.0
C C38 2 0.2437 0.4508 0.2294 1.0
C C39 2 0.2856 0.3443 0.2989 1.0
C C40 2 0.2926 0.2681 0.0173 1.0
C C41 2 0.3432 0.0845 0.9399 1.0
C C42 2 0.3651 0.5033 0.1499 1.0
C C43 2 0.3667 0.1994 0.9389 1.0
C C44 2 0.4553 0.2626 0.2987 1.0
N N45 2 0.0162 0.8391 0.7486 1.0
N N46 2 0.1365 0.6154 0.8776 1.0
N N47 2 0.1758 0.6810 0.9123 1.0
N N48 2 0.1937 0.2236 0.0965 1.0
N N49 2 0.2366 0.7513 0.9626 1.0
F F50 2 0.2118 0.8938 0.4023 1.0
F F51 2 0.3018 0.7625 0.2922 1.0
F F52 2 0.3893 0.7399 0.4589 1.0
F F53 2 0.3907 0.9183 0.2690 1.0
F F54 2 0.4323 0.2398 0.6830 1.0
F F55 2 0.4768 0.8988 0.4255 1.0
]
|
[0.179,0.352,0.279,0.278,0.224,0.184,0.152,0.273,0.153,0.149,0.249,0.207,0.183,0.311,0.124,0.187,0.294,0.239,0.2,0.358,1.0,0.804,0.64,0.432,0.419,0.413,0.407,0.361,0.359,0.329,0.325,0.324,0.324,0.321,0.321,0.304,0.298,0.287,0.285,0.28]
|
COD
|
2020599
|
C39H46BN6Tl
|
data_[Tl2B2H92C78N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.5262]
_cell_length_b [11.8485]
_cell_length_c [14.5230]
_cell_angle_alpha [108.7350]
_cell_angle_beta [100.0950]
_cell_angle_gamma [94.9330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlBH46(C13N2)3]
_chemical_formula_sum '[Tl2 B2 H92 C78 N12]'
_cell_volume [1827.5484]
_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
[
Tl Tl0 2 0.4437 0.9369 0.8659 1.0
B B1 2 0.2648 0.6695 0.6675 1.0
H H2 2 0.0018 0.5072 0.1635 1.0
H H3 2 0.0036 0.4442 0.3743 1.0
H H4 2 0.0038 0.6289 0.5508 1.0
H H5 2 0.0319 0.9065 0.1739 1.0
H H6 2 0.0560 0.1590 0.2264 1.0
H H7 2 0.0568 0.2163 0.8520 1.0
H H8 2 0.0630 0.6807 0.3024 1.0
H H9 2 0.0727 0.8732 0.5469 1.0
H H10 2 0.0744 0.9263 0.4587 1.0
H H11 2 0.0876 0.0915 0.7840 1.0
H H12 2 0.0989 0.5906 0.8309 1.0
H H13 2 0.1019 0.3608 0.3901 1.0
H H14 2 0.1272 0.2828 0.0253 1.0
H H15 2 0.1342 0.5007 0.8895 1.0
H H16 2 0.1423 0.1979 0.5005 1.0
H H17 2 0.1545 0.8253 0.4686 1.0
H H18 2 0.1591 0.8031 0.9967 1.0
H H19 2 0.1938 0.3577 0.2091 1.0
H H20 2 0.2051 0.0238 0.3415 1.0
H H21 2 0.2144 0.8176 0.2664 1.0
H H22 2 0.2172 0.5969 0.6128 1.0
H H23 2 0.2177 0.5946 0.4336 1.0
H H24 2 0.2217 0.5985 0.1946 1.0
H H25 2 0.2587 0.6138 0.0976 1.0
H H26 2 0.2624 0.2752 0.2616 1.0
H H27 2 0.2696 0.8672 0.0883 1.0
H H28 2 0.2782 0.0712 0.1646 1.0
H H29 2 0.2840 0.0510 0.6313 1.0
H H30 2 0.2889 0.8306 0.9767 1.0
H H31 2 0.2939 0.1785 0.7173 1.0
H H32 2 0.3015 0.0607 0.4440 1.0
H H33 2 0.3038 0.0590 0.7452 1.0
H H34 2 0.3193 0.1231 0.3636 1.0
H H35 2 0.3263 0.3149 0.5112 1.0
H H36 2 0.3296 0.6047 0.3837 1.0
H H37 2 0.3297 0.3447 0.2034 1.0
H H38 2 0.3319 0.5345 0.4614 1.0
H H39 2 0.3421 0.5557 0.1646 1.0
H H40 2 0.3720 0.4417 0.5992 1.0
H H41 2 0.3834 0.4823 0.8938 1.0
H H42 2 0.3920 0.3441 0.0117 1.0
H H43 2 0.3991 0.3193 0.6171 1.0
H H44 2 0.4109 0.2148 0.0191 1.0
H H45 2 0.4505 0.8283 0.4681 1.0
H H46 2 0.4785 0.2997 0.7878 1.0
H H47 2 0.4876 0.2725 0.9590 1.0
C C48 2 0.0105 0.3261 0.6773 1.0
C C49 2 0.0176 0.3691 0.3863 1.0
C C50 2 0.0231 0.8270 0.7690 1.0
C C51 2 0.0236 0.2436 0.5888 1.0
C C52 2 0.0519 0.1297 0.8406 1.0
C C53 2 0.0574 0.7356 0.6972 1.0
C C54 2 0.0785 0.8539 0.4772 1.0
C C55 2 0.0815 0.5086 0.8319 1.0
C C56 2 0.1017 0.4190 0.7375 1.0
C C57 2 0.1186 0.1109 0.9327 1.0
C C58 2 0.1294 0.8948 0.8338 1.0
C C59 2 0.1318 0.2547 0.5606 1.0
C C60 2 0.1495 0.2067 0.0228 1.0
C C61 2 0.1512 0.9978 0.9292 1.0
C C62 2 0.2080 0.9821 0.0171 1.0
C C63 2 0.2102 0.4296 0.7071 1.0
C C64 2 0.2117 0.1947 0.1090 1.0
C C65 2 0.2258 0.3466 0.6179 1.0
C C66 2 0.2336 0.8600 0.0200 1.0
C C67 2 0.2383 0.0814 0.1054 1.0
C C68 2 0.2531 0.3027 0.2042 1.0
C C69 2 0.2888 0.6161 0.1657 1.0
C C70 2 0.2901 0.0480 0.3727 1.0
C C71 2 0.2980 0.8335 0.2722 1.0
C C72 2 0.3048 0.6030 0.4445 1.0
C C73 2 0.3083 0.5279 0.7705 1.0
C C74 2 0.3227 0.1004 0.7000 1.0
C C75 2 0.3409 0.3565 0.5833 1.0
C C76 2 0.3569 0.7402 0.2279 1.0
C C77 2 0.3584 0.9503 0.3251 1.0
C C78 2 0.3586 0.7178 0.5282 1.0
C C79 2 0.3823 0.5389 0.8599 1.0
C C80 2 0.4267 0.8178 0.5246 1.0
C C81 2 0.4507 0.2901 0.0169 1.0
C C82 2 0.4528 0.9003 0.6220 1.0
C C83 2 0.4552 0.6505 0.8901 1.0
C C84 2 0.4562 0.1203 0.7093 1.0
C C85 2 0.4798 0.7644 0.2397 1.0
C C86 2 0.4818 0.9743 0.3322 1.0
N N87 2 0.1785 0.7510 0.7174 1.0
N N88 2 0.2226 0.8488 0.8019 1.0
N N89 2 0.3377 0.6287 0.7486 1.0
N N90 2 0.3461 0.7404 0.6233 1.0
N N91 2 0.4042 0.8526 0.6807 1.0
N N92 2 0.4281 0.7051 0.8229 1.0
]
|
[0.259,0.258,0.184,0.274,0.275,0.287,0.293,0.395,0.266,0.523,0.324,0.269,0.364,0.285,0.3,0.349,0.349,0.279,0.351,0.167,1.0,0.587,0.572,0.527,0.512,0.504,0.454,0.448,0.438,0.419,0.405,0.393,0.387,0.382,0.375,0.374,0.36,0.36,0.358,0.357]
|
COD
|
2212921
|
C10H16BrN3
|
data_[H64C40Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.5205]
_cell_length_b [11.7840]
_cell_length_c [10.3702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H16C10BrN3]
_chemical_formula_sum '[H64 C40 Br4 N12]'
_cell_volume [1199.7888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0024 0.4933 0.8759 1.0
H H1 4 0.0455 0.2344 0.2305 1.0
H H2 4 0.0726 0.0198 0.0460 1.0
H H3 4 0.1016 0.1953 0.7869 1.0
H H4 4 0.1031 0.2113 0.4743 1.0
H H5 4 0.1761 0.1049 0.4341 1.0
H H6 4 0.2418 0.3975 0.4504 1.0
H H7 4 0.2803 0.4411 0.5979 1.0
H H8 4 0.2808 0.2222 0.9912 1.0
H H9 4 0.3268 0.0309 0.1690 1.0
H H10 4 0.3647 0.2563 0.4002 1.0
H H11 4 0.3862 0.3679 0.8374 1.0
H H12 4 0.4638 0.4681 0.7914 1.0
H H13 4 0.4805 0.1189 0.0428 1.0
H H14 4 0.4867 0.2040 0.5134 1.0
H H15 4 0.4921 0.4162 0.0808 1.0
C C16 4 0.0783 0.0619 0.5694 1.0
C C17 4 0.0931 0.1297 0.4501 1.0
C C18 4 0.1836 0.1541 0.8034 1.0
C C19 4 0.1925 0.0800 0.7018 1.0
C C20 4 0.2898 0.1692 0.9260 1.0
C C21 4 0.3159 0.0207 0.7346 1.0
C C22 4 0.3989 0.3219 0.5799 1.0
C C23 4 0.4082 0.1096 0.9565 1.0
C C24 4 0.4203 0.0349 0.8575 1.0
C C25 4 0.4699 0.3874 0.8195 1.0
Br Br26 4 0.2105 0.3777 0.1895 1.0
N N27 4 0.2952 0.3952 0.5380 1.0
N N28 4 0.4190 0.2529 0.4873 1.0
N N29 4 0.4797 0.3163 0.7087 1.0
]
|
[0.352,0.381,0.536,0.42,0.285,0.481,0.65,0.377,0.285,0.555,0.345,0.605,0.253,0.524,0.536,0.461,0.634,0.674,0.307,0.488,1.0,0.943,0.354,0.308,0.291,0.275,0.239,0.238,0.233,0.228,0.218,0.213,0.212,0.207,0.204,0.203,0.198,0.198,0.194,0.192]
|
COD
|
2200967
|
C32H36O2
|
data_[H143.544C128O8.456]
loop_
_atom_type_symbol
_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 [12.2381]
_cell_length_b [21.8866]
_cell_length_c [10.3089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H143.544C128O8.456]
_chemical_formula_sum '[H143.544 C128 O8.456]'
_cell_volume [2528.5606]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0083 0.0438 0.8081 1.0
H H1 4 0.0100 0.0571 0.3082 1.0
H H2 4 0.0113 0.1643 0.2110 1.0
H H3 4 0.0240 0.7349 0.2937 1.0
H H4 4 0.0448 0.6659 0.5490 1.0
H H5 4 0.0714 0.0221 0.4563 1.0
H H6 4 0.0778 0.7367 0.5508 1.0
H H7 4 0.0827 0.6857 0.2261 1.0
H H8 4 0.0915 0.0466 0.1245 1.0
H H9 4 0.1080 0.5805 0.7028 1.0
H H10 4 0.1368 0.5890 0.4294 1.0
H H11 4 0.1372 0.0791 0.4218 1.0
H H12 4 0.1572 0.2044 0.0693 1.0
H H13 4 0.1613 0.6262 0.0771 1.0
H H14 4 0.1738 0.6897 0.6536 1.0
H H15 4 0.2078 0.0059 0.1541 1.0
H H16 4 0.2099 0.5260 0.2661 1.0
H H17 4 0.2191 0.0694 0.2356 1.0
H H18 4 0.2286 0.7310 0.9508 1.0
H H19 4 0.2287 0.0681 0.7214 1.0
H H20 4 0.2358 0.1670 0.9149 1.0
H H21 4 0.2476 0.1670 0.6530 1.0
H H22 4 0.2548 0.6098 0.5606 1.0
H H23 4 0.2756 0.2104 0.3103 1.0
H H24 4 0.3015 0.5143 0.4261 0.886
H H25 4 0.3129 0.0164 0.4799 1.0
H H26 4 0.3164 0.5388 0.8803 1.0
H H27 4 0.3187 0.7232 0.5647 1.0
H H28 4 0.3524 0.6666 0.1484 1.0
H H29 4 0.4167 0.6313 0.8014 1.0
H H30 4 0.4235 0.1990 0.6388 1.0
H H31 4 0.4343 0.5319 0.7311 1.0
H H32 4 0.4361 0.1374 0.9993 1.0
H H33 4 0.4435 0.5646 0.1434 1.0
H H34 4 0.4624 0.5370 0.3717 1.0
H H35 4 0.4750 0.1805 0.3964 1.0
C C36 4 0.0536 0.6929 0.3006 1.0
C C37 4 0.0618 0.5970 0.8694 1.0
C C38 4 0.0726 0.5566 0.7578 1.0
C C39 4 0.0861 0.0435 0.3814 1.0
C C40 4 0.1088 0.6949 0.5600 1.0
C C41 4 0.1482 0.0003 0.3157 1.0
C C42 4 0.1556 0.6832 0.4458 1.0
C C43 4 0.1644 0.5993 0.0062 1.0
C C44 4 0.1685 0.0335 0.1968 1.0
C C45 4 0.2047 0.6179 0.4595 1.0
C C46 4 0.2383 0.1919 0.1045 1.0
C C47 4 0.2590 0.7265 0.4658 1.0
C C48 4 0.2624 0.5653 0.0356 1.0
C C49 4 0.2692 0.5203 0.9287 1.0
C C50 4 0.2773 0.6052 0.3749 1.0
C C51 4 0.2850 0.1701 0.0131 1.0
C C52 4 0.2868 0.5392 0.3406 1.0
C C53 4 0.3014 0.0805 0.7167 1.0
C C54 4 0.3084 0.1957 0.2468 1.0
C C55 4 0.3126 0.1394 0.6759 1.0
C C56 4 0.3195 0.7141 0.3677 1.0
C C57 4 0.3297 0.6498 0.3292 1.0
C C58 4 0.3747 0.5729 0.1696 1.0
C C59 4 0.3856 0.5272 0.2902 1.0
C C60 4 0.3922 0.6389 0.2313 1.0
C C61 4 0.3943 0.0390 0.7511 1.0
C C62 4 0.4043 0.1525 0.0633 1.0
C C63 4 0.4166 0.1585 0.6680 1.0
C C64 4 0.4270 0.1781 0.2977 1.0
C C65 4 0.4767 0.1569 0.2063 1.0
C C66 4 0.4893 0.6184 0.7971 1.0
C C67 4 0.5000 0.0591 0.7445 1.0
O O68 4 0.0259 0.1295 0.6539 1.0
O O69 4 0.2961 0.5015 0.4559 0.114
O O70 4 0.3624 0.7447 0.8237 1.0
]
|
[0.262,0.125,0.137,0.09,0.267,0.228,0.268,0.196,0.228,0.417,0.574,0.449,0.339,0.358,0.507,0.988,0.693,0.344,0.502,0.213,1.0,0.939,0.807,0.771,0.718,0.684,0.456,0.428,0.405,0.387,0.36,0.346,0.302,0.298,0.265,0.259,0.243,0.24,0.237,0.22]
|
COD
|
2232760
|
C15H19ClN4O7Pb
|
data_[H76Pb4C60N16Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [11.2122]
_cell_length_b [13.4644]
_cell_length_c [14.1451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19PbC15N4ClO7]
_chemical_formula_sum '[H76 Pb4 C60 N16 Cl4 O28]'
_cell_volume [1981.2392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0094 0.0114 0.3209 1.0
H H1 4 0.0228 0.0503 0.5948 1.0
H H2 4 0.0462 0.6038 0.8383 1.0
H H3 4 0.0812 0.1541 0.1989 1.0
H H4 4 0.0938 0.0498 0.0707 1.0
H H5 4 0.1278 0.6025 0.4913 1.0
H H6 4 0.1354 0.5044 0.4299 1.0
H H7 4 0.1367 0.1322 0.7666 1.0
H H8 4 0.2066 0.6037 0.4174 1.0
H H9 4 0.2271 0.1414 0.6080 1.0
H H10 4 0.2399 0.6262 0.0916 1.0
H H11 4 0.2447 0.5224 0.9627 1.0
H H12 4 0.2457 0.2439 0.9932 1.0
H H13 4 0.2718 0.2047 0.3295 1.0
H H14 4 0.3071 0.6307 0.9735 1.0
H H15 4 0.3693 0.7454 0.3532 1.0
H H16 4 0.3963 0.5365 0.0213 1.0
H H17 4 0.3981 0.6410 0.7410 1.0
H H18 4 0.4660 0.1448 0.3321 1.0
Pb Pb19 4 0.3797 0.5024 0.3033 1.0
C C20 4 0.0171 0.0535 0.6622 1.0
C C21 4 0.1623 0.1317 0.2004 1.0
C C22 4 0.1698 0.0696 0.1253 1.0
C C23 4 0.1825 0.5633 0.4651 1.0
C C24 4 0.2741 0.1607 0.2777 1.0
C C25 4 0.2890 0.0362 0.1299 1.0
C C26 4 0.3020 0.5316 0.5524 1.0
C C27 4 0.3101 0.1652 0.6160 1.0
C C28 4 0.3117 0.5665 0.0072 1.0
C C29 4 0.3203 0.2332 0.5473 1.0
C C30 4 0.3892 0.1249 0.2784 1.0
C C31 4 0.4411 0.2317 0.0577 1.0
C C32 4 0.4533 0.7326 0.8623 1.0
C C33 4 0.4546 0.1568 0.9834 1.0
C C34 4 0.4713 0.6646 0.7959 1.0
N N35 4 0.3989 0.0630 0.2069 1.0
N N36 4 0.4129 0.1305 0.6945 1.0
N N37 4 0.4165 0.5606 0.5658 1.0
N N38 4 0.4259 0.6249 0.4926 1.0
Cl Cl39 4 0.0765 0.7441 0.6597 1.0
O O40 4 0.0480 0.2195 0.8505 1.0
O O41 4 0.0732 0.7110 0.0685 1.0
O O42 4 0.1306 0.6904 0.2432 1.0
O O43 4 0.1391 0.0791 0.7361 1.0
O O44 4 0.1531 0.6581 0.6806 1.0
O O45 4 0.2933 0.5804 0.0983 1.0
O O46 4 0.3551 0.1315 0.9082 1.0
]
|
[0.305,0.29,0.383,0.417,0.355,0.306,0.416,0.253,0.495,0.264,0.446,0.424,0.35,0.121,0.316,0.15,0.283,0.319,0.457,0.557,1.0,0.631,0.595,0.594,0.544,0.5,0.499,0.441,0.433,0.42,0.406,0.399,0.396,0.384,0.382,0.37,0.37,0.368,0.367,0.366]
|
COD
|
2217481
|
C11H15NO
|
data_[H60C44N4O4]
loop_
_atom_type_symbol
_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 [4.7915]
_cell_length_b [11.5930]
_cell_length_c [18.0945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C11NO]
_chemical_formula_sum '[H60 C44 N4 O4]'
_cell_volume [992.3037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0517 0.7172 0.9137 1.0
H H1 4 0.1176 0.1568 0.6606 1.0
H H2 4 0.1268 0.5309 0.4368 1.0
H H3 4 0.1687 0.6505 0.2607 1.0
H H4 4 0.2133 0.1371 0.5803 1.0
H H5 4 0.2289 0.5348 0.9619 1.0
H H6 4 0.2484 0.0742 0.1564 1.0
H H7 4 0.3034 0.5457 0.8814 1.0
H H8 4 0.3311 0.1485 0.3751 1.0
H H9 4 0.3845 0.2434 0.9935 1.0
H H10 4 0.3889 0.7484 0.3029 1.0
H H11 4 0.4150 0.6685 0.5470 1.0
H H12 4 0.4150 0.1094 0.0110 1.0
H H13 4 0.4418 0.5662 0.7428 1.0
H H14 4 0.4620 0.6670 0.2360 1.0
C C15 4 0.0115 0.5713 0.1107 1.0
C C16 4 0.0389 0.2250 0.8601 1.0
C C17 4 0.0449 0.1454 0.6050 1.0
C C18 4 0.0487 0.0286 0.9019 1.0
C C19 4 0.1437 0.5409 0.9081 1.0
C C20 4 0.1594 0.1398 0.9102 1.0
C C21 4 0.1736 0.5024 0.6541 1.0
C C22 4 0.1814 0.6996 0.6983 1.0
C C23 4 0.2861 0.5872 0.7039 1.0
C C24 4 0.3055 0.7107 0.2544 1.0
C C25 4 0.4009 0.1672 0.9710 1.0
N N26 4 0.1452 0.1599 0.3699 1.0
O O27 4 0.2650 0.5813 0.1072 1.0
]
|
[0.279,0.221,0.208,0.139,0.236,0.29,0.292,0.483,0.455,0.329,0.333,0.279,0.525,0.448,0.33,0.412,0.279,0.58,0.364,0.381,1.0,0.369,0.264,0.22,0.189,0.183,0.116,0.111,0.1,0.096,0.092,0.092,0.086,0.078,0.072,0.069,0.059,0.058,0.057,0.056]
|
COD
|
2207692
|
C13H16N2O3
|
data_[H64C52N8O12]
loop_
_atom_type_symbol
_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 [7.5862]
_cell_length_b [10.5414]
_cell_length_c [15.7885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13N2O3]
_chemical_formula_sum '[H64 C52 N8 O12]'
_cell_volume [1219.4931]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0289 0.0343 0.8858 1.0
H H1 4 0.0649 0.2057 0.3026 1.0
H H2 4 0.1087 0.6381 0.7821 1.0
H H3 4 0.1280 0.5809 0.4408 1.0
H H4 4 0.1623 0.0571 0.9785 1.0
H H5 4 0.1843 0.6811 0.0654 1.0
H H6 4 0.1867 0.0468 0.4599 1.0
H H7 4 0.2082 0.5388 0.2575 1.0
H H8 4 0.2276 0.1926 0.4688 1.0
H H9 4 0.2962 0.0589 0.3123 1.0
H H10 4 0.3146 0.6454 0.3208 1.0
H H11 4 0.3184 0.7500 0.5199 1.0
H H12 4 0.3612 0.0961 0.5286 1.0
H H13 4 0.3884 0.1965 0.0911 1.0
H H14 4 0.3937 0.6510 0.0946 1.0
H H15 4 0.4647 0.0302 0.7331 1.0
C C16 4 0.0843 0.2132 0.6904 1.0
C C17 4 0.1283 0.2034 0.2595 1.0
C C18 4 0.1397 0.0065 0.9262 1.0
C C19 4 0.1852 0.2137 0.6276 1.0
C C20 4 0.2358 0.1139 0.5002 1.0
C C21 4 0.2676 0.1152 0.2653 1.0
C C22 4 0.2943 0.0207 0.8852 1.0
C C23 4 0.3044 0.7162 0.0742 1.0
C C24 4 0.3100 0.5553 0.3078 1.0
C C25 4 0.3228 0.1978 0.1334 1.0
C C26 4 0.3308 0.6798 0.6411 1.0
C C27 4 0.3638 0.1101 0.2023 1.0
C C28 4 0.4901 0.5097 0.2911 1.0
N N29 4 0.4231 0.1002 0.9134 1.0
N N30 4 0.4562 0.5900 0.6404 1.0
O O31 4 0.0547 0.6273 0.8203 1.0
O O32 4 0.1355 0.1230 0.5637 1.0
O O33 4 0.2410 0.6754 0.6956 1.0
]
|
[0.282,0.28,0.327,0.578,0.215,0.129,0.27,0.35,0.27,0.249,0.229,0.16,0.488,0.188,0.427,0.289,0.433,0.186,0.564,0.895,1.0,0.785,0.544,0.361,0.303,0.282,0.256,0.255,0.242,0.18,0.18,0.176,0.168,0.161,0.155,0.136,0.135,0.134,0.123,0.119]
|
COD
|
2237645
|
C30H30O5
|
data_[H60C60.0O10]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [9.8722]
_cell_length_b [10.7413]
_cell_length_c [13.3081]
_cell_angle_alpha [109.3190]
_cell_angle_beta [105.0450]
_cell_angle_gamma [90.3740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C6O]
_chemical_formula_sum '[H60 C60.0 O10]'
_cell_volume [1279.4554]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0045 0.8602 0.5058 1.0
H H1 2 0.0128 0.6826 0.9115 1.0
H H2 2 0.0697 0.8949 0.0727 1.0
H H3 2 0.0881 0.5153 0.3027 1.0
H H4 2 0.1065 0.6694 0.8305 1.0
H H5 2 0.1136 0.0425 0.6279 1.0
H H6 2 0.1177 0.2218 0.8940 1.0
H H7 2 0.1472 0.7408 0.3753 1.0
H H8 2 0.1594 0.3121 0.6144 1.0
H H9 2 0.1722 0.6599 0.9480 1.0
H H10 2 0.1727 0.4476 0.9671 1.0
H H11 2 0.1768 0.5351 0.5671 0.57
H H12 2 0.1923 0.0454 0.0289 1.0
H H13 2 0.2002 0.5342 0.5426 0.43
H H14 2 0.2326 0.6032 0.6719 0.43
H H15 2 0.2742 0.6257 0.6830 0.57
H H16 2 0.2958 0.2926 0.3444 1.0
H H17 2 0.3011 0.2418 0.1616 1.0
H H18 2 0.3250 0.6702 0.1602 1.0
H H19 2 0.3304 0.5457 0.1973 1.0
H H20 2 0.3328 0.5732 0.4800 0.57
H H21 2 0.3411 0.4185 0.7691 1.0
H H22 2 0.3818 0.0524 0.9506 0.196
H H23 2 0.3895 0.8042 0.3672 1.0
H H24 2 0.3942 0.8556 0.0385 0.196
H H25 2 0.3971 0.1397 0.9753 0.804
H H26 2 0.4040 0.6568 0.5507 0.43
H H27 2 0.4183 0.5313 0.5786 0.57
H H28 2 0.4221 0.5601 0.1209 1.0
H H29 2 0.4239 0.6811 0.5893 0.57
H H30 2 0.4309 0.0915 0.4764 1.0
H H31 2 0.4385 0.5561 0.6141 0.43
H H32 2 0.4388 0.9497 0.8478 0.804
H H33 2 0.4391 0.7071 0.6803 0.43
H H34 2 0.4406 0.8512 0.0126 0.804
H H35 2 0.4453 0.9552 0.8605 0.196
H H36 2 0.4514 0.8599 0.1612 0.196
H H37 2 0.4619 0.2288 0.9235 0.804
H H38 2 0.4773 0.9671 0.1980 0.804
H H39 2 0.4892 0.2348 0.9317 0.196
C C40 2 0.3945 0.6353 0.6132 0.43
C C41 2 0.4441 0.0319 0.8331 0.804
C C42 2 0.4678 0.1478 0.9394 0.804
C C43 2 0.0055 0.1386 0.4225 1.0
C C44 2 0.0204 0.7845 0.2488 1.0
C C45 2 0.0451 0.7354 0.5927 1.0
C C46 2 0.0461 0.5678 0.2624 1.0
C C47 2 0.0498 0.4915 0.8396 1.0
C C48 2 0.0510 0.9323 0.2970 1.0
C C49 2 0.0744 0.9935 0.6660 1.0
C C50 2 0.0754 0.2742 0.8538 1.0
C C51 2 0.0817 0.7036 0.3065 1.0
C C52 2 0.0889 0.6392 0.8867 1.0
C C53 2 0.1090 0.4101 0.8974 1.0
C C54 2 0.1139 0.0037 0.2359 1.0
C C55 2 0.1157 0.9737 0.1271 1.0
C C56 2 0.1615 0.1180 0.4241 1.0
C C57 2 0.1825 0.1212 0.3161 1.0
C C58 2 0.1882 0.0644 0.1015 1.0
C C59 2 0.1937 0.9794 0.7576 1.0
C C60 2 0.2437 0.6137 0.6047 1.0
C C61 2 0.2504 0.2886 0.6171 1.0
C C62 2 0.2519 0.2128 0.2904 1.0
C C63 2 0.2542 0.1820 0.1812 1.0
C C64 2 0.2749 0.1902 0.5280 1.0
C C65 2 0.3599 0.3522 0.7100 1.0
C C66 2 0.3651 0.5985 0.5592 0.57
C C67 2 0.3845 0.6073 0.1809 1.0
C C68 2 0.4114 0.0418 0.8845 0.196
C C69 2 0.4118 0.1573 0.5355 1.0
C C70 2 0.4761 0.8499 0.0939 0.196
C C71 2 0.4803 0.7794 0.3709 1.0
C C72 2 0.4959 0.3205 0.7178 1.0
O O73 2 0.0236 0.3495 0.3978 1.0
O O74 2 0.1556 0.9753 0.4032 1.0
O O75 2 0.1783 0.7288 0.5887 1.0
O O76 2 0.1845 0.9214 0.8183 1.0
O O77 2 0.3145 0.0390 0.7545 0.804
O O78 2 0.2954 0.0570 0.7965 0.196
]
|
[0.228,0.258,0.269,0.227,0.319,0.244,0.26,0.256,0.104,0.184,0.212,0.169,0.198,0.339,0.163,0.334,0.416,0.283,0.294,0.448,1.0,0.628,0.491,0.473,0.457,0.414,0.407,0.398,0.382,0.379,0.334,0.256,0.251,0.244,0.243,0.232,0.204,0.203,0.191,0.181]
|
COD
|
2227668
|
C37H46ClMnN9O8
|
data_[Mn2H92C74N18Cl2O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.1390]
_cell_length_b [12.3540]
_cell_length_c [15.1460]
_cell_angle_alpha [89.1680]
_cell_angle_beta [71.0980]
_cell_angle_gamma [76.9360]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH46C37N9ClO8]
_chemical_formula_sum '[Mn2 H92 C74 N18 Cl2 O16]'
_cell_volume [2089.0188]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.2106 0.6932 0.2777 1.0
H H1 2 0.0051 0.4671 0.8830 1.0
H H2 2 0.0065 0.2532 0.0171 1.0
H H3 2 0.0210 0.1347 0.2072 0.64
H H4 2 0.0330 0.9517 0.5400 0.64
H H5 2 0.0376 0.9174 0.7992 0.36
H H6 2 0.0377 0.1938 0.2913 0.64
H H7 2 0.0568 0.1006 0.4155 0.36
H H8 2 0.0575 0.1409 0.2162 0.36
H H9 2 0.0577 0.8159 0.5919 0.36
H H10 2 0.0697 0.9249 0.5390 0.36
H H11 2 0.0790 0.8128 0.7287 0.36
H H12 2 0.0833 0.4373 0.3079 1.0
H H13 2 0.0836 0.3965 0.9374 1.0
H H14 2 0.0863 0.9348 0.2277 1.0
H H15 2 0.0866 0.7989 0.0140 1.0
H H16 2 0.0913 0.8055 0.7094 0.64
H H17 2 0.0985 0.2408 0.5730 1.0
H H18 2 0.1162 0.3721 0.8295 1.0
H H19 2 0.1294 0.8611 0.5655 0.64
H H20 2 0.1311 0.4486 0.6503 1.0
H H21 2 0.1323 0.1307 0.7489 1.0
H H22 2 0.1353 0.9865 0.5664 0.64
H H23 2 0.1704 0.0083 0.8910 1.0
H H24 2 0.1964 0.5409 0.6615 1.0
H H25 2 0.1983 0.4677 0.1181 1.0
H H26 2 0.2442 0.1735 0.6894 1.0
H H27 2 0.2447 0.0470 0.6818 1.0
H H28 2 0.2612 0.4446 0.5831 1.0
H H29 2 0.2636 0.3402 0.3205 1.0
H H30 2 0.2674 0.9330 0.8063 1.0
H H31 2 0.2687 0.3427 0.9868 1.0
H H32 2 0.2724 0.2454 0.4499 1.0
H H33 2 0.2871 0.6071 0.9372 1.0
H H34 2 0.2923 0.9046 0.0960 1.0
H H35 2 0.3055 0.9803 0.8846 1.0
H H36 2 0.3059 0.5265 0.8519 1.0
H H37 2 0.3145 0.7573 0.4541 1.0
H H38 2 0.3158 0.6501 0.8362 1.0
H H39 2 0.3214 0.0784 0.0487 1.0
H H40 2 0.3555 0.4803 0.3955 1.0
H H41 2 0.3562 0.1350 0.8701 1.0
H H42 2 0.3694 0.5560 0.4719 1.0
H H43 2 0.3721 0.0068 0.4564 1.0
H H44 2 0.3862 0.1888 0.1322 1.0
H H45 2 0.3921 0.6975 0.0184 1.0
H H46 2 0.4215 0.1335 0.2686 1.0
H H47 2 0.4544 0.7267 0.4061 1.0
H H48 2 0.4649 0.4698 0.6935 1.0
H H49 2 0.4691 0.2653 0.9188 1.0
H H50 2 0.4758 0.3625 0.7501 1.0
H H51 2 0.4785 0.9009 0.4323 1.0
H H52 2 0.4940 0.0092 0.3791 1.0
C C53 2 0.0101 0.8483 0.7264 0.64
C C54 2 0.0138 0.6626 0.4868 1.0
C C55 2 0.0174 0.8790 0.7540 0.36
C C56 2 0.0175 0.6057 0.5656 1.0
C C57 2 0.0205 0.8930 0.5909 0.36
C C58 2 0.0253 0.6861 0.0942 1.0
C C59 2 0.0362 0.7501 0.0235 1.0
C C60 2 0.0513 0.9471 0.2922 1.0
C C61 2 0.0517 0.3945 0.8873 1.0
C C62 2 0.0828 0.9365 0.5788 0.64
C C63 2 0.0863 0.3980 0.3602 1.0
C C64 2 0.0916 0.6898 0.1591 1.0
C C65 2 0.0948 0.2799 0.5206 1.0
C C66 2 0.1855 0.4927 0.6174 1.0
C C67 2 0.1928 0.3405 0.3687 1.0
C C68 2 0.1982 0.2829 0.4467 1.0
C C69 2 0.1996 0.5899 0.4669 1.0
C C70 2 0.2181 0.1126 0.7233 1.0
C C71 2 0.2514 0.9955 0.8492 1.0
C C72 2 0.2797 0.4355 0.0914 1.0
C C73 2 0.3178 0.9494 0.1305 1.0
C C74 2 0.3227 0.3608 0.0126 1.0
C C75 2 0.3276 0.1548 0.8206 1.0
C C76 2 0.3310 0.5872 0.8722 1.0
C C77 2 0.3321 0.5553 0.4242 1.0
C C78 2 0.3358 0.0528 0.1029 1.0
C C79 2 0.3399 0.9155 0.2125 1.0
C C80 2 0.3627 0.4599 0.1282 1.0
C C81 2 0.3682 0.8269 0.3290 1.0
C C82 2 0.3747 0.1200 0.1538 1.0
C C83 2 0.3786 0.7370 0.3948 1.0
C C84 2 0.3790 0.9843 0.2614 1.0
C C85 2 0.3965 0.0882 0.2342 1.0
C C86 2 0.4389 0.9638 0.4071 1.0
C C87 2 0.4435 0.3132 0.9721 1.0
C C88 2 0.4568 0.5194 0.2089 1.0
C C89 2 0.4734 0.6652 0.9913 1.0
C C90 2 0.4831 0.5809 0.2794 1.0
C C91 2 0.4838 0.4070 0.0879 1.0
N N92 2 0.0068 0.9522 0.6781 1.0
N N93 2 0.1308 0.6515 0.4251 1.0
N N94 2 0.1358 0.5605 0.5520 1.0
N N95 2 0.2678 0.0927 0.7980 1.0
N N96 2 0.3326 0.8159 0.2574 1.0
N N97 2 0.3474 0.5319 0.2040 1.0
N N98 2 0.3714 0.6335 0.3533 1.0
N N99 2 0.3962 0.9247 0.3364 1.0
N N100 2 0.4589 0.5539 0.8589 1.0
Cl Cl101 2 0.4250 0.7376 0.6272 1.0
O O102 2 0.0664 0.6418 0.2335 1.0
O O103 2 0.0664 0.8662 0.3370 1.0
O O104 2 0.1748 0.7420 0.1400 1.0
O O105 2 0.3062 0.7400 0.6690 0.36
O O106 2 0.3489 0.2371 0.7818 1.0
O O107 2 0.3568 0.8430 0.6244 0.64
O O108 2 0.3586 0.6632 0.6261 0.64
O O109 2 0.4230 0.8347 0.5935 0.36
O O110 2 0.4630 0.6437 0.5688 0.36
O O111 2 0.4710 0.2768 0.4579 0.64
O O112 2 0.4724 0.7215 0.7008 1.0
]
|
[0.241,0.259,0.339,0.294,0.155,0.248,0.272,0.225,0.281,0.285,0.275,0.092,0.227,0.259,0.256,0.218,0.293,0.228,0.21,0.165,1.0,0.491,0.482,0.446,0.403,0.393,0.382,0.363,0.356,0.347,0.327,0.315,0.3,0.253,0.252,0.248,0.242,0.225,0.221,0.215]
|
COD
|
2011705
|
C9H7N3O2
|
data_[H56C72N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8840]
_cell_length_b [21.9760]
_cell_length_c [11.0880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C9N3O2]
_chemical_formula_sum '[H56 C72 N24 O16]'
_cell_volume [1677.4235]
_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 0.0020 0.2223 0.4607 1.0
H H1 8 0.0470 0.6941 0.4121 1.0
H H2 8 0.0690 0.0981 0.0254 1.0
H H3 8 0.1600 0.2324 0.2721 1.0
H H4 8 0.2140 0.5198 0.9803 1.0
H H5 8 0.2300 0.0735 0.6390 1.0
H H6 8 0.2310 0.6699 0.7102 1.0
C C7 8 0.0227 0.1887 0.0099 1.0
C C8 8 0.0497 0.2387 0.9356 1.0
C C9 8 0.0859 0.1316 0.9738 1.0
C C10 8 0.1422 0.2319 0.8255 1.0
C C11 8 0.1643 0.0265 0.3140 1.0
C C12 8 0.1759 0.1254 0.8629 1.0
C C13 8 0.2064 0.1752 0.7886 1.0
C C14 8 0.2118 0.5180 0.8946 1.0
C C15 8 0.2431 0.5477 0.7060 1.0
N N16 8 0.0931 0.0859 0.3443 1.0
N N17 8 0.1832 0.0087 0.1968 1.0
N N18 8 0.2387 0.0664 0.8234 1.0
O O19 8 0.0360 0.1190 0.2632 1.0
O O20 8 0.0913 0.0999 0.4521 1.0
]
|
[0.919,0.939,0.858,0.774,0.362,0.729,0.977,0.962,0.757,0.824,0.777,0.719,0.926,0.929,0.914,0.782,0.835,0.844,0.82,0.945,1.0,0.978,0.826,0.795,0.754,0.723,0.704,0.699,0.691,0.679,0.674,0.645,0.641,0.64,0.607,0.582,0.581,0.579,0.573,0.57]
|
COD
|
2220804
|
C15H17IO4S
|
data_[H68C60S4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2980]
_cell_length_b [15.2080]
_cell_length_c [13.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15SIO4]
_chemical_formula_sum '[H68 C60 S4 I4 O16]'
_cell_volume [1709.7268]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0115 0.0851 0.6399 0.241
H H1 4 0.0433 0.6211 0.0069 0.759
H H2 4 0.0508 0.6459 0.6579 1.0
H H3 4 0.0523 0.6313 0.0178 0.241
H H4 4 0.0593 0.0626 0.9193 1.0
H H5 4 0.0801 0.5947 0.5705 1.0
H H6 4 0.0890 0.6321 0.8699 0.759
H H7 4 0.0977 0.2276 0.2332 1.0
H H8 4 0.1306 0.5131 0.9272 0.241
H H9 4 0.1640 0.6080 0.8959 0.241
H H10 4 0.1713 0.5517 0.0808 0.241
H H11 4 0.1800 0.5457 0.0614 0.759
H H12 4 0.1805 0.1824 0.3640 1.0
H H13 4 0.1868 0.5520 0.1851 0.241
H H14 4 0.2341 0.6944 0.9714 0.759
H H15 4 0.2345 0.7252 0.1415 0.241
H H16 4 0.2452 0.7256 0.1266 0.759
H H17 4 0.2697 0.5938 0.9608 0.759
H H18 4 0.2971 0.5907 0.2894 0.759
H H19 4 0.3311 0.6017 0.3089 0.241
H H20 4 0.3459 0.6923 0.3251 0.759
H H21 4 0.3735 0.0157 0.0616 1.0
H H22 4 0.3814 0.6516 0.1796 0.759
H H23 4 0.3841 0.6593 0.1825 0.241
H H24 4 0.4107 0.1657 0.6658 1.0
H H25 4 0.4795 0.6009 0.9240 1.0
C C26 4 0.0022 0.1140 0.9196 1.0
C C27 4 0.0459 0.6323 0.2695 1.0
C C28 4 0.1060 0.5760 0.9210 0.241
C C29 4 0.1158 0.1708 0.2750 1.0
C C30 4 0.1581 0.6091 0.0415 1.0
C C31 4 0.1904 0.6345 0.9534 0.759
C C32 4 0.2097 0.1115 0.2521 1.0
C C33 4 0.2281 0.1072 0.1633 1.0
C C34 4 0.2328 0.6100 0.2230 0.241
C C35 4 0.2673 0.6518 0.2583 0.759
C C36 4 0.2692 0.6631 0.1516 1.0
C C37 4 0.3311 0.0326 0.1894 1.0
C C38 4 0.3647 0.5030 0.7954 1.0
C C39 4 0.3950 0.5070 0.6347 1.0
C C40 4 0.4594 0.5773 0.8517 1.0
C C41 4 0.4774 0.1150 0.7018 1.0
C C42 4 0.4907 0.5803 0.6915 1.0
S S43 4 0.1448 0.1848 0.0438 1.0
I I44 4 0.4045 0.1392 0.8845 1.0
O O45 4 0.1023 0.6714 0.2161 1.0
O O46 4 0.1032 0.5635 0.3230 0.45
O O47 4 0.1235 0.5890 0.3619 0.55
O O48 4 0.2727 0.2069 0.0293 1.0
O O49 4 0.2902 0.0446 0.3345 1.0
]
|
[0.229,0.364,0.217,0.298,0.301,0.31,0.311,0.502,0.264,0.306,0.266,0.279,0.472,0.195,0.448,0.44,0.405,0.229,0.479,0.541,1.0,0.668,0.401,0.398,0.391,0.354,0.348,0.317,0.308,0.287,0.28,0.228,0.224,0.217,0.214,0.196,0.195,0.195,0.179,0.177]
|
COD
|
2232786
|
C14H19NO4S
|
data_[H76C56S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7881]
_cell_length_b [9.0056]
_cell_length_c [16.3296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C14SNO4]
_chemical_formula_sum '[H76 C56 S4 N4 O16]'
_cell_volume [1499.9047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0021 0.5735 0.0813 1.0
H H1 4 0.0281 0.6919 0.0195 1.0
H H2 4 0.0549 0.1184 0.9267 1.0
H H3 4 0.0673 0.6982 0.6614 1.0
H H4 4 0.1188 0.1537 0.5066 1.0
H H5 4 0.1245 0.6665 0.9125 1.0
H H6 4 0.1446 0.0731 0.2493 1.0
H H7 4 0.1495 0.7063 0.3550 1.0
H H8 4 0.1879 0.6253 0.8488 1.0
H H9 4 0.2683 0.5197 0.6854 1.0
H H10 4 0.2701 0.6784 0.5678 1.0
H H11 4 0.2828 0.5590 0.5002 1.0
H H12 4 0.3228 0.5530 0.0590 1.0
H H13 4 0.3739 0.5055 0.9886 1.0
H H14 4 0.3823 0.0099 0.9110 1.0
H H15 4 0.4035 0.1389 0.1597 1.0
H H16 4 0.4119 0.6283 0.5875 1.0
H H17 4 0.4178 0.1106 0.6994 1.0
H H18 4 0.4663 0.6007 0.0814 1.0
C C19 4 0.0237 0.2127 0.8911 1.0
C C20 4 0.0285 0.1663 0.4547 1.0
C C21 4 0.1264 0.1548 0.8025 1.0
C C22 4 0.1832 0.7007 0.8902 1.0
C C23 4 0.2010 0.1375 0.2399 1.0
C C24 4 0.2099 0.2136 0.7650 1.0
C C25 4 0.2737 0.0824 0.2014 1.0
C C26 4 0.2913 0.1184 0.7498 1.0
C C27 4 0.3120 0.5429 0.2784 1.0
C C28 4 0.3197 0.7269 0.9748 1.0
C C29 4 0.3213 0.6487 0.5382 1.0
C C30 4 0.3540 0.1764 0.1864 1.0
C C31 4 0.3626 0.1746 0.7102 1.0
C C32 4 0.3757 0.5837 0.0310 1.0
S S33 4 0.4264 0.7295 0.4261 1.0
N N34 4 0.3624 0.5648 0.3735 1.0
O O35 4 0.0798 0.0321 0.7866 1.0
O O36 4 0.1080 0.2436 0.3542 1.0
O O37 4 0.2932 0.6431 0.2232 1.0
O O38 4 0.4424 0.1920 0.9921 1.0
]
|
[0.212,0.26,0.172,0.358,0.235,0.724,0.377,0.36,0.28,0.33,0.383,0.423,0.638,0.36,0.461,0.774,0.513,0.301,0.532,0.552,1.0,0.661,0.474,0.432,0.265,0.25,0.226,0.224,0.223,0.221,0.21,0.207,0.203,0.185,0.178,0.172,0.169,0.166,0.15,0.149]
|
COD
|
2230119
|
C40H62Cl4Cu4N10O16
|
data_[Cu8H124C80N20Cl8O32]
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 [12.5750]
_cell_length_b [16.4137]
_cell_length_c [14.1080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H31C20N5(ClO4)2]
_chemical_formula_sum '[Cu8 H124 C80 N20 Cl8 O32]'
_cell_volume [2660.4223]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2827 0.0493 0.8356 1.0
Cu Cu1 4 0.3701 0.7471 0.0377 1.0
H H2 4 0.0201 0.6302 0.7063 1.0
H H3 4 0.0332 0.0156 0.9126 1.0
H H4 4 0.0373 0.0061 0.2678 1.0
H H5 4 0.0374 0.0166 0.6700 1.0
H H6 4 0.0454 0.7245 0.4407 1.0
H H7 4 0.0517 0.1504 0.7286 1.0
H H8 4 0.0699 0.2454 0.8659 1.0
H H9 4 0.0738 0.5572 0.2472 1.0
H H10 4 0.0951 0.6404 0.9912 1.0
H H11 4 0.1213 0.7366 0.6228 1.0
H H12 4 0.1247 0.7378 0.3803 1.0
H H13 4 0.1423 0.6607 0.4507 1.0
H H14 4 0.1466 0.1792 0.9435 1.0
H H15 4 0.1497 0.5313 0.4353 1.0
H H16 4 0.1530 0.0587 0.9738 1.0
H H17 4 0.1873 0.6326 0.8801 1.0
H H18 4 0.2047 0.2404 0.2939 1.0
H H19 4 0.2119 0.6220 0.0875 1.0
H H20 4 0.2177 0.5528 0.9476 1.0
H H21 4 0.2263 0.6779 0.6415 1.0
H H22 4 0.2490 0.7332 0.1861 1.0
H H23 4 0.2696 0.2291 0.4144 1.0
H H24 4 0.3254 0.2074 0.1744 1.0
H H25 4 0.3533 0.6559 0.8477 1.0
H H26 4 0.3609 0.5351 0.6755 1.0
H H27 4 0.3792 0.5640 0.8788 1.0
H H28 4 0.3981 0.5830 0.1306 1.0
H H29 4 0.4113 0.5205 0.0522 1.0
H H30 4 0.4761 0.6298 0.9300 1.0
H H31 4 0.4939 0.2218 0.1469 1.0
H H32 4 0.4961 0.0897 0.4007 1.0
C C33 4 0.0402 0.5036 0.2348 1.0
C C34 4 0.0582 0.1340 0.7967 1.0
C C35 4 0.1120 0.0209 0.9192 1.0
C C36 4 0.1223 0.7175 0.4433 1.0
C C37 4 0.1226 0.2003 0.8737 1.0
C C38 4 0.1787 0.6484 0.0202 1.0
C C39 4 0.2001 0.7334 0.6292 1.0
C C40 4 0.2283 0.6115 0.9499 1.0
C C41 4 0.2293 0.2317 0.8600 1.0
C C42 4 0.3311 0.0847 0.1782 1.0
C C43 4 0.3547 0.6219 0.3635 1.0
C C44 4 0.3670 0.1620 0.1696 1.0
C C45 4 0.3889 0.0162 0.1693 1.0
C C46 4 0.3941 0.6191 0.9036 1.0
C C47 4 0.4166 0.1860 0.8888 1.0
C C48 4 0.4229 0.5761 0.0752 1.0
C C49 4 0.4679 0.6027 0.3540 1.0
C C50 4 0.4680 0.1699 0.1532 1.0
C C51 4 0.4901 0.0233 0.1509 1.0
C C52 4 0.4971 0.1192 0.8830 1.0
N N53 4 0.1119 0.0514 0.8195 1.0
N N54 4 0.2060 0.7373 0.0320 1.0
N N55 4 0.3096 0.1658 0.8638 1.0
N N56 4 0.3536 0.6307 0.9873 1.0
N N57 4 0.4498 0.0465 0.8604 1.0
Cl Cl58 4 0.2069 0.0710 0.2032 1.0
Cl Cl59 4 0.2167 0.1117 0.5783 1.0
O O60 4 0.1430 0.0850 0.4720 0.43
O O61 4 0.3220 0.1370 0.5810 0.43
O O62 4 0.1517 0.1752 0.5975 1.0
O O63 4 0.1900 0.0914 0.4780 0.57
O O64 4 0.2228 0.0422 0.6424 1.0
O O65 4 0.2790 0.5669 0.3491 1.0
O O66 4 0.3375 0.6938 0.3819 1.0
O O67 4 0.3380 0.1430 0.6230 0.57
O O68 4 0.3992 0.6415 0.5981 1.0
O O69 4 0.4616 0.2434 0.4152 1.0
]
|
[0.196,0.367,0.542,0.256,0.276,0.24,0.404,0.194,0.257,0.419,0.171,0.226,0.149,0.107,0.414,0.38,0.545,0.406,0.594,0.435,1.0,0.919,0.679,0.665,0.607,0.585,0.538,0.527,0.519,0.43,0.377,0.376,0.354,0.334,0.33,0.329,0.289,0.274,0.264,0.261]
|
COD
|
2234425
|
C25H22N2O3S
|
data_[H88C100S4N8O12]
loop_
_atom_type_symbol
_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 [8.9432]
_cell_length_b [10.3004]
_cell_length_c [24.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C25SN2O3]
_chemical_formula_sum '[H88 C100 S4 N8 O12]'
_cell_volume [2295.9624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0014 0.4297 0.8359 1.0
H H1 4 0.0117 0.0767 0.4079 1.0
H H2 4 0.0219 0.9403 0.4355 1.0
H H3 4 0.0332 0.8160 0.9408 1.0
H H4 4 0.0495 0.5697 0.2594 1.0
H H5 4 0.0636 0.3940 0.7354 1.0
H H6 4 0.0705 0.7145 0.0209 1.0
H H7 4 0.0720 0.3334 0.9152 1.0
H H8 4 0.0751 0.7268 0.3496 1.0
H H9 4 0.0842 0.4291 0.4273 1.0
H H10 4 0.1008 0.6429 0.4812 1.0
H H11 4 0.1473 0.3312 0.3461 1.0
H H12 4 0.1668 0.0071 0.4133 1.0
H H13 4 0.1859 0.7232 0.6543 1.0
H H14 4 0.1976 0.0176 0.2562 1.0
H H15 4 0.1991 0.9287 0.0901 1.0
H H16 4 0.2209 0.5589 0.5111 1.0
H H17 4 0.2301 0.3486 0.7295 1.0
H H18 4 0.2327 0.0235 0.0077 1.0
H H19 4 0.2346 0.2163 0.6576 1.0
H H20 4 0.2363 0.3039 0.9886 1.0
H H21 4 0.2413 0.1534 0.8111 1.0
C C22 4 0.0073 0.1869 0.5011 1.0
C C23 4 0.0257 0.5002 0.2372 1.0
C C24 4 0.0291 0.2479 0.5492 1.0
C C25 4 0.0421 0.4723 0.6291 1.0
C C26 4 0.0495 0.7965 0.3277 1.0
C C27 4 0.0719 0.0218 0.4303 1.0
C C28 4 0.0865 0.4586 0.8537 1.0
C C29 4 0.0960 0.0869 0.4842 1.0
C C30 4 0.1013 0.3251 0.1805 1.0
C C31 4 0.1222 0.9689 0.2722 1.0
C C32 4 0.1285 0.3775 0.6577 1.0
C C33 4 0.1288 0.4016 0.9017 1.0
C C34 4 0.1376 0.4284 0.2137 1.0
C C35 4 0.1425 0.2092 0.5830 1.0
C C36 4 0.1553 0.4077 0.7155 1.0
C C37 4 0.1589 0.8670 0.3048 1.0
C C38 4 0.1676 0.4583 0.4086 1.0
C C39 4 0.1702 0.5580 0.8324 1.0
C C40 4 0.1732 0.2664 0.6357 1.0
C C41 4 0.2047 0.6197 0.4825 1.0
C C42 4 0.2051 0.3986 0.3597 1.0
C C43 4 0.2061 0.0452 0.5180 1.0
C C44 4 0.2155 0.2484 0.1530 1.0
C C45 4 0.2278 0.1035 0.5671 1.0
C C46 4 0.2499 0.4419 0.9294 1.0
S S47 4 0.1210 0.6264 0.7710 1.0
N N48 4 0.0240 0.0520 0.8923 1.0
N N49 4 0.2065 0.5429 0.7237 1.0
O O50 4 0.0344 0.1054 0.7369 1.0
O O51 4 0.1799 0.7537 0.7681 1.0
O O52 4 0.1880 0.1517 0.1292 1.0
]
|
[0.289,0.289,0.166,0.166,0.195,0.251,0.251,0.298,0.298,0.253,0.253,0.225,0.146,0.244,0.244,0.272,0.272,0.191,0.235,0.235,1.0,0.997,0.979,0.975,0.968,0.936,0.936,0.886,0.88,0.853,0.851,0.813,0.811,0.744,0.743,0.617,0.613,0.571,0.562,0.555]
|
COD
|
2231480
|
C16H19ClO2S
|
data_[H38C32S2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7480]
_cell_length_b [11.6838]
_cell_length_c [12.2551]
_cell_angle_alpha [70.0760]
_cell_angle_beta [77.2440]
_cell_angle_gamma [83.4130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C16SClO2]
_chemical_formula_sum '[H38 C32 S2 Cl2 O4]'
_cell_volume [753.9748]
_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 0.0186 0.0019 0.8820 1.0
H H1 2 0.0614 0.8427 0.5329 1.0
H H2 2 0.0625 0.2173 0.5381 1.0
H H3 2 0.0637 0.7005 0.7829 1.0
H H4 2 0.0653 0.0722 0.5725 1.0
H H5 2 0.0679 0.3595 0.7101 1.0
H H6 2 0.0680 0.5388 0.1275 1.0
H H7 2 0.0734 0.7484 0.0899 1.0
H H8 2 0.0777 0.7531 0.2818 1.0
H H9 2 0.1319 0.4306 0.3381 1.0
H H10 2 0.1876 0.5717 0.4272 1.0
H H11 2 0.2956 0.5905 0.0265 1.0
H H12 2 0.3372 0.1432 0.8145 1.0
H H13 2 0.3414 0.7354 0.1117 1.0
H H14 2 0.3985 0.4062 0.1726 1.0
H H15 2 0.4045 0.9142 0.2248 1.0
H H16 2 0.4139 0.6234 0.3250 1.0
H H17 2 0.4461 0.1659 0.6772 1.0
H H18 2 0.4497 0.4832 0.8360 1.0
C C19 2 0.0132 0.8478 0.8408 1.0
C C20 2 0.0724 0.1495 0.5071 1.0
C C21 2 0.0929 0.6741 0.2671 1.0
C C22 2 0.1063 0.9550 0.8355 1.0
C C23 2 0.1292 0.7738 0.7772 1.0
C C24 2 0.1878 0.6945 0.1364 1.0
C C25 2 0.2246 0.5751 0.1113 1.0
C C26 2 0.2574 0.5867 0.3424 1.0
C C27 2 0.2917 0.4670 0.3166 1.0
C C28 2 0.2989 0.1521 0.4224 1.0
C C29 2 0.3229 0.9945 0.7644 1.0
C C30 2 0.3471 0.8123 0.7042 1.0
C C31 2 0.3878 0.4853 0.1868 1.0
C C32 2 0.4344 0.9206 0.6988 1.0
C C33 2 0.4351 0.1071 0.7572 1.0
C C34 2 0.4738 0.2332 0.3749 1.0
S S35 2 0.4781 0.3657 0.4138 1.0
Cl Cl36 2 0.2621 0.1948 0.0678 1.0
O O37 2 0.2736 0.5923 0.6298 1.0
O O38 2 0.3493 0.0571 0.3776 1.0
]
|
[0.263,0.286,0.328,0.246,0.348,0.206,0.326,0.248,0.238,0.554,0.211,0.343,0.372,0.605,0.144,0.46,0.325,0.447,0.454,0.574,1.0,0.76,0.454,0.406,0.354,0.349,0.334,0.302,0.3,0.282,0.276,0.26,0.223,0.21,0.209,0.208,0.197,0.19,0.187,0.183]
|
COD
|
2021280
|
C11H15BrN2O
|
data_[H45C33Br3N6O3]
loop_
_atom_type_symbol
_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 [P3_2]
_cell_length_a [7.3942]
_cell_length_b [7.3942]
_cell_length_c [17.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [H15C11BrN2O]
_chemical_formula_sum '[H45 C33 Br3 N6 O3]'
_cell_volume [826.9876]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 3 0.0149 0.0004 0.1499 1.0
H H1 3 0.0660 0.7370 0.5033 1.0
H H2 3 0.0773 0.2307 0.5845 1.0
H H3 3 0.0790 0.3300 0.1460 1.0
H H4 3 0.1246 0.0333 0.6810 1.0
H H5 3 0.1284 0.0356 0.2291 1.0
H H6 3 0.1491 0.7321 0.6246 1.0
H H7 3 0.1896 0.5295 0.7241 1.0
H H8 3 0.1973 0.4450 0.4697 1.0
H H9 3 0.2230 0.5692 0.2430 1.0
H H10 3 0.3191 0.2607 0.6779 1.0
H H11 3 0.3468 0.1210 0.0601 1.0
H H12 3 0.4321 0.0141 0.6796 1.0
H H13 3 0.4905 0.3635 0.8956 1.0
H H14 3 0.6260 0.3271 0.9557 1.0
C C15 3 0.0038 0.8353 0.9073 1.0
C C16 3 0.0305 0.9597 0.5322 1.0
C C17 3 0.0863 0.5143 0.7582 1.0
C C18 3 0.1216 0.6777 0.8059 1.0
C C19 3 0.1688 0.4239 0.2567 1.0
C C20 3 0.2417 0.1307 0.6499 1.0
C C21 3 0.3426 0.3156 0.5239 1.0
C C22 3 0.3827 0.0406 0.6311 1.0
C C23 3 0.4296 0.0970 0.0939 1.0
C C24 3 0.5578 0.2546 0.1481 1.0
C C25 3 0.5723 0.1989 0.5865 1.0
Br Br26 3 0.0534 0.3598 0.0143 1.0
N N27 3 0.1493 0.3022 0.1866 1.0
N N28 3 0.5277 0.3147 0.5270 1.0
O O29 3 0.5559 0.4212 0.1576 1.0
]
|
[0.274,0.274,0.318,0.318,0.318,0.318,0.315,0.562,0.315,0.341,0.562,0.341,0.33,0.33,0.43,0.43,0.164,0.323,0.323,0.164,1.0,0.997,0.68,0.672,0.539,0.538,0.492,0.487,0.482,0.481,0.467,0.462,0.437,0.433,0.418,0.386,0.364,0.355,0.348,0.322]
|
COD
|
2018184
|
C8H9Br2NO6
|
data_[H36C32Br8N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8071]
_cell_length_b [22.7600]
_cell_length_c [6.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8Br2NO6]
_chemical_formula_sum '[H36 C32 Br8 N4 O24]'
_cell_volume [1127.6459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.7171 0.3819 1.0
H H1 4 0.0265 0.7290 0.0397 1.0
H H2 4 0.0290 0.1174 0.2690 1.0
H H3 4 0.0334 0.2076 0.9052 1.0
H H4 4 0.1302 0.0415 0.4642 1.0
H H5 4 0.2061 0.1271 0.7788 1.0
H H6 4 0.3931 0.0491 0.3643 1.0
H H7 4 0.4442 0.1785 0.7618 1.0
H H8 4 0.4809 0.5780 0.5218 1.0
C C9 4 0.0434 0.7286 0.5302 1.0
C C10 4 0.2012 0.0787 0.5083 1.0
C C11 4 0.2510 0.0881 0.7492 1.0
C C12 4 0.2770 0.6587 0.6117 1.0
C C13 4 0.3934 0.0717 0.4912 1.0
C C14 4 0.4596 0.0870 0.8249 1.0
C C15 4 0.4745 0.6453 0.7453 1.0
C C16 4 0.4978 0.1303 0.5217 1.0
Br Br17 4 0.1627 0.0251 0.8837 1.0
Br Br18 4 0.2754 0.6185 0.0314 1.0
N N19 4 0.3988 0.1772 0.3625 1.0
O O20 4 0.0960 0.1269 0.4001 1.0
O O21 4 0.1752 0.6237 0.4946 1.0
O O22 4 0.2340 0.7137 0.6406 1.0
O O23 4 0.3489 0.1623 0.1774 1.0
O O24 4 0.3757 0.2255 0.4268 1.0
O O25 4 0.4935 0.0437 0.6866 1.0
]
|
[0.324,0.664,0.46,0.707,0.787,0.992,0.347,1.0,0.242,0.637,0.086,0.312,0.673,0.651,0.583,0.669,0.652,0.542,0.411,0.16,1.0,0.897,0.782,0.769,0.615,0.569,0.537,0.534,0.508,0.502,0.481,0.465,0.462,0.461,0.435,0.423,0.419,0.404,0.386,0.384]
|
COD
|
2240792
|
C14H8N2
|
data_[H32C56N8]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [15.7839]
_cell_length_b [3.9451]
_cell_length_c [16.6079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7N]
_chemical_formula_sum '[H32 C56 N8]'
_cell_volume [1012.9269]
_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 0.1181 0.2963 0.2098 1.0
H H1 8 0.1209 0.3106 0.9758 1.0
H H2 8 0.2455 0.2883 0.3086 1.0
H H3 8 0.2478 0.4861 0.4414 1.0
C C4 8 0.0316 0.2478 0.6117 1.0
C C5 8 0.0407 0.4996 0.2817 1.0
C C6 8 0.0436 0.3848 0.8628 1.0
C C7 8 0.1177 0.3776 0.2636 1.0
C C8 8 0.1204 0.3901 0.9217 1.0
C C9 8 0.1939 0.3726 0.3226 1.0
C C10 8 0.1954 0.4892 0.4015 1.0
N N11 8 0.0888 0.1350 0.5882 1.0
]
|
[0.291,0.325,0.367,0.316,0.243,0.537,0.634,0.386,0.639,0.55,0.888,0.535,0.81,0.725,0.6,0.802,0.981,0.577,0.976,0.33,1.0,0.877,0.568,0.529,0.405,0.353,0.302,0.254,0.253,0.202,0.194,0.194,0.179,0.175,0.158,0.156,0.152,0.134,0.122,0.118]
|
COD
|
2219556
|
C24H20Cl2CuN4O4
|
data_[Cu2H40C48N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9360]
_cell_length_b [11.2360]
_cell_length_c [14.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C24N4(ClO2)2]
_chemical_formula_sum '[Cu2 H40 C48 N8 Cl4 O8]'
_cell_volume [1225.7741]
_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 0.0906 0.1613 0.6580 1.0
H H2 4 0.0943 0.1656 0.3254 1.0
H H3 4 0.0990 0.5360 0.7929 1.0
H H4 4 0.1907 0.6676 0.3886 1.0
H H5 4 0.2926 0.0882 0.5812 1.0
H H6 4 0.3010 0.1654 0.9487 1.0
H H7 4 0.3246 0.0655 0.1961 1.0
H H8 4 0.3362 0.1972 0.2422 1.0
H H9 4 0.4120 0.7270 0.2937 1.0
H H10 4 0.4862 0.5917 0.6360 1.0
C C11 4 0.0162 0.1147 0.3442 1.0
C C12 4 0.0196 0.5057 0.8251 1.0
C C13 4 0.0945 0.0801 0.6461 1.0
C C14 4 0.1031 0.6597 0.1088 1.0
C C15 4 0.1057 0.7068 0.5889 1.0
C C16 4 0.2146 0.0370 0.5999 1.0
C C17 4 0.2177 0.5847 0.0813 1.0
C C18 4 0.2436 0.5933 0.3932 1.0
C C19 4 0.3049 0.0881 0.9259 1.0
C C20 4 0.3835 0.1373 0.2115 1.0
C C21 4 0.4234 0.0489 0.8788 1.0
C C22 4 0.4664 0.6540 0.3104 1.0
N N23 4 0.1911 0.5008 0.4358 1.0
N N24 4 0.3796 0.5695 0.3575 1.0
Cl Cl25 4 0.3736 0.6392 0.0239 1.0
O O26 4 0.0066 0.6740 0.5077 1.0
O O27 4 0.1925 0.6406 0.6509 1.0
]
|
[0.291,0.569,0.425,0.143,0.175,0.512,0.342,0.167,0.425,0.306,0.305,0.329,0.466,0.184,0.261,0.232,0.417,0.436,0.499,0.128,1.0,0.346,0.313,0.301,0.268,0.205,0.167,0.164,0.154,0.152,0.136,0.134,0.133,0.133,0.129,0.129,0.125,0.121,0.118,0.118]
|
COD
|
2238308
|
C14H15BrN2O2S
|
data_[H60C56S4Br4N8O8]
loop_
_atom_type_symbol
_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 [12.0260]
_cell_length_b [8.3448]
_cell_length_c [14.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14SBr(NO)2]
_chemical_formula_sum '[H60 C56 S4 Br4 N8 O8]'
_cell_volume [1432.1073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0891 0.1299 0.2041 1.0
H H1 4 0.0941 0.2138 0.9350 1.0
H H2 4 0.1115 0.5426 0.6597 1.0
H H3 4 0.1220 0.7460 0.5200 1.0
H H4 4 0.1712 0.1173 0.0096 1.0
H H5 4 0.2009 0.0347 0.2320 1.0
H H6 4 0.2501 0.1779 0.3654 1.0
H H7 4 0.2572 0.7174 0.7386 1.0
H H8 4 0.2643 0.1312 0.8687 1.0
H H9 4 0.2691 0.0024 0.6127 1.0
H H10 4 0.2898 0.1900 0.6300 1.0
H H11 4 0.3499 0.0163 0.4667 1.0
H H12 4 0.3848 0.6216 0.5362 1.0
H H13 4 0.4356 0.0909 0.5433 1.0
H H14 4 0.4977 0.1064 0.0901 1.0
C C15 4 0.0644 0.5538 0.7955 1.0
C C16 4 0.0722 0.1260 0.5874 1.0
C C17 4 0.1007 0.6583 0.8635 1.0
C C18 4 0.1214 0.0237 0.2160 1.0
C C19 4 0.1649 0.2173 0.9725 1.0
C C20 4 0.2117 0.7303 0.8754 1.0
C C21 4 0.2517 0.7161 0.4643 1.0
C C22 4 0.2614 0.2291 0.9078 1.0
C C23 4 0.2723 0.1082 0.5815 1.0
C C24 4 0.2828 0.7468 0.7999 1.0
C C25 4 0.3589 0.6562 0.4759 1.0
C C26 4 0.3625 0.1069 0.5106 1.0
C C27 4 0.3893 0.6947 0.3141 1.0
C C28 4 0.4286 0.6461 0.4013 1.0
S S29 4 0.0736 0.0047 0.6867 1.0
Br Br30 4 0.4850 0.6872 0.2109 1.0
N N31 4 0.0225 0.6974 0.9300 1.0
N N32 4 0.1647 0.1440 0.5359 1.0
O O33 4 0.1893 0.7233 0.5414 1.0
O O34 4 0.3639 0.2471 0.9593 1.0
]
|
[0.215,0.454,0.654,0.457,0.378,0.202,0.533,0.629,0.384,0.811,0.571,0.57,0.895,0.274,0.298,0.201,0.269,0.91,0.574,0.57,1.0,0.701,0.638,0.563,0.558,0.527,0.515,0.51,0.502,0.495,0.481,0.462,0.45,0.434,0.429,0.428,0.422,0.409,0.395,0.378]
|
COD
|
2227199
|
C13H11BrN2O4
|
data_[H44C52Br4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0192]
_cell_length_b [10.2689]
_cell_length_c [14.4092]
_cell_angle_alpha [82.2690]
_cell_angle_beta [83.9690]
_cell_angle_gamma [87.8450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C13Br(NO2)2]
_chemical_formula_sum '[H44 C52 Br4 N8 O16]'
_cell_volume [1314.7181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0234 0.5855 0.8691 1.0
H H1 2 0.0245 0.1784 0.9899 1.0
H H2 2 0.0538 0.7571 0.5815 1.0
H H3 2 0.0882 0.7577 0.3502 1.0
H H4 2 0.1264 0.5259 0.7245 1.0
H H5 2 0.1305 0.7237 0.1168 1.0
H H6 2 0.1428 0.5238 0.0019 1.0
H H7 2 0.1485 0.1568 0.6777 1.0
H H8 2 0.1614 0.0767 0.1899 1.0
H H9 2 0.2048 0.7046 0.2816 1.0
H H10 2 0.2106 0.4404 0.3251 1.0
H H11 2 0.2872 0.7862 0.7731 1.0
H H12 2 0.2881 0.0429 0.7820 1.0
H H13 2 0.3494 0.4098 0.7166 1.0
H H14 2 0.3505 0.7696 0.5932 1.0
H H15 2 0.3661 0.3676 0.2210 1.0
H H16 2 0.3761 0.9812 0.4679 1.0
H H17 2 0.3878 0.9638 0.1923 1.0
H H18 2 0.4231 0.7281 0.8335 1.0
H H19 2 0.4630 0.7831 0.0627 1.0
H H20 2 0.4923 0.3234 0.5187 1.0
H H21 2 0.4926 0.9116 0.3337 1.0
C C22 2 0.0122 0.7843 0.2339 1.0
C C23 2 0.0179 0.8290 0.6895 1.0
C C24 2 0.0461 0.1710 0.9263 1.0
C C25 2 0.0461 0.7713 0.1368 1.0
C C26 2 0.1123 0.5368 0.8652 1.0
C C27 2 0.1292 0.1014 0.3271 1.0
C C28 2 0.1403 0.1133 0.5081 1.0
C C29 2 0.1735 0.1005 0.8955 1.0
C C30 2 0.1744 0.5021 0.7785 1.0
C C31 2 0.1839 0.4984 0.9450 1.0
C C32 2 0.1966 0.0743 0.4132 1.0
C C33 2 0.2037 0.0899 0.8028 1.0
C C34 2 0.2039 0.0585 0.2465 1.0
C C35 2 0.2991 0.3988 0.3419 1.0
C C36 2 0.3081 0.4318 0.7745 1.0
C C37 2 0.3181 0.4212 0.9430 1.0
C C38 2 0.3324 0.0016 0.4119 1.0
C C39 2 0.3351 0.3917 0.4322 1.0
C C40 2 0.3399 0.9895 0.2475 1.0
C C41 2 0.3705 0.3793 0.0393 1.0
C C42 2 0.3836 0.3925 0.8532 1.0
C C43 2 0.4033 0.9595 0.3316 1.0
C C44 2 0.4383 0.7262 0.6095 1.0
C C45 2 0.4671 0.6747 0.1692 1.0
C C46 2 0.4676 0.3285 0.4572 1.0
C C47 2 0.4765 0.7158 0.7033 1.0
Br Br48 2 0.2070 0.4745 0.5202 1.0
Br Br49 2 0.3015 0.0144 0.9812 1.0
N N50 2 0.0992 0.7300 0.2998 1.0
N N51 2 0.1115 0.1476 0.7404 1.0
N N52 2 0.3893 0.7645 0.7726 1.0
N N53 2 0.3926 0.3451 0.2770 1.0
O O54 2 0.0212 0.1836 0.5178 1.0
O O55 2 0.0764 0.8386 0.7617 1.0
O O56 2 0.0802 0.7552 0.6291 1.0
O O57 2 0.2127 0.0747 0.5756 1.0
O O58 2 0.2975 0.4180 0.1084 1.0
O O59 2 0.3986 0.7420 0.1025 1.0
O O60 2 0.4113 0.6654 0.2511 1.0
O O61 2 0.4855 0.3054 0.0472 1.0
]
|
[0.31,0.291,0.598,0.278,0.298,0.414,0.344,0.395,0.223,0.384,0.464,0.428,0.61,0.337,0.546,0.382,0.315,0.609,0.241,0.253,1.0,0.873,0.446,0.225,0.177,0.162,0.159,0.156,0.153,0.15,0.136,0.131,0.124,0.123,0.122,0.122,0.12,0.119,0.119,0.119]
|
COD
|
2201101
|
C24H28N4S4Zn
|
data_[Zn8H224C192S32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2558]
_cell_length_b [14.5078]
_cell_length_c [31.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH28C24(SN)4]
_chemical_formula_sum '[Zn8 H224 C192 S32 N32]'
_cell_volume [5126.7060]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0420 0.1558 0.1333 1.0
H H1 8 0.0029 0.6717 0.4910 1.0
H H2 8 0.0074 0.7048 0.6575 1.0
H H3 8 0.0155 0.5089 0.0891 1.0
H H4 8 0.0228 0.1764 0.9585 1.0
H H5 8 0.0260 0.5315 0.0389 1.0
H H6 8 0.0445 0.0877 0.7503 1.0
H H7 8 0.0489 0.5278 0.5336 1.0
H H8 8 0.0525 0.6269 0.9420 1.0
H H9 8 0.0682 0.0104 0.7857 1.0
H H10 8 0.0949 0.7092 0.1516 1.0
H H11 8 0.0999 0.1439 0.3344 1.0
H H12 8 0.1013 0.1388 0.4139 1.0
H H13 8 0.1039 0.0483 0.6818 1.0
H H14 8 0.1047 0.7011 0.0348 1.0
H H15 8 0.1251 0.5717 0.9782 1.0
H H16 8 0.1463 0.6936 0.6671 1.0
H H17 8 0.1473 0.1156 0.4614 1.0
H H18 8 0.1475 0.5598 0.4994 1.0
H H19 8 0.1518 0.7279 0.8108 1.0
H H20 8 0.1540 0.5854 0.5897 1.0
H H21 8 0.1541 0.0980 0.7824 1.0
H H22 8 0.1795 0.7495 0.4974 1.0
H H23 8 0.1872 0.5902 0.8900 1.0
H H24 8 0.1911 0.6900 0.7405 1.0
H H25 8 0.2243 0.0957 0.9303 1.0
H H26 8 0.2262 0.5273 0.1341 1.0
H H27 8 0.2359 0.0612 0.5589 1.0
H H28 8 0.2446 0.0437 0.3146 1.0
C C29 8 0.0298 0.0159 0.4378 1.0
C C30 8 0.0364 0.1762 0.2744 1.0
C C31 8 0.0396 0.6682 0.5196 1.0
C C32 8 0.0558 0.1579 0.2310 1.0
C C33 8 0.0573 0.7367 0.2144 1.0
C C34 8 0.0783 0.7357 0.6686 1.0
C C35 8 0.0997 0.5709 0.9480 1.0
C C36 8 0.1020 0.7476 0.2892 1.0
C C37 8 0.1046 0.5778 0.5257 1.0
C C38 8 0.1059 0.0542 0.7661 1.0
C C39 8 0.1118 0.1317 0.3050 1.0
C C40 8 0.1262 0.7295 0.7469 1.0
C C41 8 0.1264 0.0888 0.4334 1.0
C C42 8 0.1371 0.7394 0.5246 1.0
C C43 8 0.1524 0.0989 0.2183 1.0
C C44 8 0.1667 0.0109 0.6923 1.0
C C45 8 0.1765 0.5742 0.3992 1.0
C C46 8 0.1837 0.0028 0.7355 1.0
C C47 8 0.1906 0.5982 0.5617 1.0
C C48 8 0.1985 0.0734 0.2933 1.0
C C49 8 0.2056 0.5637 0.9183 1.0
C C50 8 0.2067 0.2437 0.5798 1.0
C C51 8 0.2229 0.0551 0.2493 1.0
C C52 8 0.2404 0.5350 0.1638 1.0
S S53 8 0.0675 0.5055 0.3777 1.0
S S54 8 0.1299 0.1896 0.6200 1.0
S S55 8 0.1583 0.6908 0.3992 1.0
S S56 8 0.1817 0.1417 0.0707 1.0
N N57 8 0.0129 0.6931 0.3005 1.0
N N58 8 0.1709 0.0886 0.1759 1.0
N N59 8 0.2155 0.6975 0.5565 1.0
N N60 8 0.2260 0.0364 0.4155 1.0
]
|
[0.139,0.188,0.421,0.308,0.219,0.433,0.127,0.386,0.269,0.258,0.488,0.451,0.231,0.403,0.327,0.267,0.277,0.388,0.125,0.205,1.0,0.927,0.731,0.623,0.618,0.588,0.547,0.534,0.483,0.473,0.454,0.439,0.423,0.422,0.419,0.409,0.4,0.337,0.329,0.327]
|
COD
|
1560933
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7500]
_cell_length_b [8.9810]
_cell_length_c [13.0160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1022.7747]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2774 0.6908 0.9984 1.0
P P1 4 0.0082 0.5030 0.1745 1.0
P P2 4 0.2236 0.0525 0.1634 1.0
P P3 4 0.2472 0.0479 0.8350 1.0
P P4 4 0.3133 0.2462 0.5002 1.0
P P5 4 0.4900 0.0075 0.2949 1.0
O O6 4 0.0772 0.6230 0.1134 1.0
O O7 4 0.0834 0.6160 0.8747 1.0
O O8 4 0.0864 0.0819 0.2351 1.0
O O9 4 0.1389 0.0799 0.7413 1.0
O O10 4 0.2031 0.1845 0.0870 1.0
O O11 4 0.2179 0.5909 0.3905 1.0
O O12 4 0.2234 0.1928 0.8988 1.0
O O13 4 0.2311 0.5945 0.6161 1.0
O O14 4 0.2903 0.0829 0.5017 1.0
O O15 4 0.3678 0.0997 0.2271 1.0
O O16 4 0.4116 0.0680 0.7948 1.0
O O17 4 0.4126 0.6147 0.8480 1.0
O O18 4 0.4161 0.6198 0.1509 1.0
O O19 4 0.4670 0.1852 0.0071 1.0
]
|
[0.267,0.462,0.274,0.339,0.568,0.518,0.271,0.628,0.342,0.519,0.467,0.564,0.904,0.662,0.649,0.903,0.698,0.885,0.882,0.671,1.0,0.681,0.658,0.613,0.487,0.482,0.431,0.389,0.382,0.378,0.37,0.366,0.357,0.346,0.341,0.316,0.302,0.299,0.29,0.289]
|
COD
|
2201217
|
C2H7NO2S
|
data_[H28C8S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6676]
_cell_length_b [8.9717]
_cell_length_c [8.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2SNO2]
_chemical_formula_sum '[H28 C8 S4 N4 O8]'
_cell_volume [492.6030]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0830 0.7030 0.1770 1.0
H H1 4 0.1130 0.0710 0.8710 1.0
H H2 4 0.1820 0.1310 0.7150 1.0
H H3 4 0.2310 0.0380 0.2000 1.0
H H4 4 0.2410 0.2190 0.8750 1.0
H H5 4 0.3720 0.5770 0.6510 1.0
H H6 4 0.4640 0.0130 0.3000 1.0
C C7 4 0.1348 0.1570 0.8115 1.0
C C8 4 0.3425 0.5327 0.7342 1.0
S S9 4 0.2594 0.6690 0.8513 1.0
N N10 4 0.0534 0.7476 0.7415 1.0
O O11 4 0.1992 0.5933 0.9820 1.0
O O12 4 0.4148 0.7176 0.3911 1.0
]
|
[0.268,0.335,0.216,0.274,0.453,0.264,0.268,0.307,0.251,0.24,0.769,0.375,0.22,0.545,0.517,0.721,0.531,0.422,0.588,0.52,1.0,0.898,0.685,0.542,0.531,0.49,0.447,0.422,0.42,0.415,0.408,0.399,0.392,0.338,0.269,0.262,0.252,0.242,0.242,0.232]
|
COD
|
2205883
|
C10H20CaN2O11
|
data_[Ca8H160C80N16O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.1940]
_cell_length_b [15.9080]
_cell_length_c [13.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [CaH20C10N2O11]
_chemical_formula_sum '[Ca8 H160 C80 N16 O88]'
_cell_volume [3197.0473]
_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
[
Ca Ca0 4 0.0574 0.5792 0.6347 1.0
Ca Ca1 4 0.0735 0.0674 0.6867 1.0
H H2 4 0.0254 0.6873 0.1010 1.0
H H3 4 0.0327 0.9252 0.4545 1.0
H H4 4 0.0332 0.7824 0.8443 1.0
H H5 4 0.0344 0.4474 0.8753 1.0
H H6 4 0.0355 0.8405 0.5209 1.0
H H7 4 0.0415 0.3593 0.8162 1.0
H H8 4 0.0596 0.7726 0.0490 1.0
H H9 4 0.0740 0.2712 0.4733 1.0
H H10 4 0.0759 0.8032 0.3120 1.0
H H11 4 0.0775 0.1939 0.2230 1.0
H H12 4 0.0781 0.7853 0.7343 1.0
H H13 4 0.0922 0.2857 0.2714 1.0
H H14 4 0.1004 0.0105 0.0273 1.0
H H15 4 0.1044 0.3078 0.0047 1.0
H H16 4 0.1090 0.5032 0.2954 1.0
H H17 4 0.1115 0.6017 0.2682 1.0
H H18 4 0.1135 0.1052 0.0665 1.0
H H19 4 0.1202 0.5546 0.9122 1.0
H H20 4 0.1203 0.0272 0.4115 1.0
H H21 4 0.1204 0.7423 0.2303 1.0
H H22 4 0.1206 0.5705 0.0950 1.0
H H23 4 0.1219 0.2668 0.5815 1.0
H H24 4 0.1226 0.0593 0.2337 1.0
H H25 4 0.1520 0.6995 0.9000 1.0
H H26 4 0.1574 0.2526 0.0857 1.0
H H27 4 0.1611 0.8574 0.1305 1.0
H H28 4 0.1638 0.4063 0.7268 1.0
H H29 4 0.1642 0.8840 0.6016 1.0
H H30 4 0.1708 0.1672 0.4084 1.0
H H31 4 0.1806 0.8907 0.4821 1.0
H H32 4 0.1830 0.4191 0.8449 1.0
H H33 4 0.1839 0.3716 0.1848 1.0
H H34 4 0.1931 0.0075 0.1684 1.0
H H35 4 0.1958 0.8742 0.2437 1.0
H H36 4 0.1972 0.6847 0.7915 1.0
H H37 4 0.1990 0.5227 0.1524 1.0
H H38 4 0.2160 0.3913 0.0714 1.0
H H39 4 0.2203 0.1532 0.5145 1.0
H H40 4 0.2242 0.5667 0.8954 1.0
H H41 4 0.2259 0.0281 0.4191 1.0
C C42 4 0.0122 0.7476 0.0906 1.0
C C43 4 0.0368 0.7537 0.7780 1.0
C C44 4 0.0499 0.9012 0.5207 1.0
C C45 4 0.0516 0.4206 0.8107 1.0
C C46 4 0.0519 0.2508 0.2301 1.0
C C47 4 0.0744 0.2423 0.5396 1.0
C C48 4 0.0875 0.7956 0.2390 1.0
C C49 4 0.0887 0.0496 0.0839 1.0
C C50 4 0.0923 0.5457 0.2442 1.0
C C51 4 0.1181 0.3018 0.0775 1.0
C C52 4 0.1294 0.0172 0.1792 1.0
C C53 4 0.1342 0.5256 0.1444 1.0
C C54 4 0.1426 0.8672 0.2013 1.0
C C55 4 0.1460 0.4382 0.7877 1.0
C C56 4 0.1465 0.9142 0.5393 1.0
C C57 4 0.1509 0.6645 0.8381 1.0
C C58 4 0.1640 0.3791 0.1141 1.0
C C59 4 0.1656 0.5742 0.8640 1.0
C C60 4 0.1690 0.1361 0.4732 1.0
C C61 4 0.1708 0.0438 0.4544 1.0
N N62 4 0.1203 0.9430 0.8396 1.0
N N63 4 0.1218 0.4529 0.4905 1.0
N N64 4 0.1506 0.6914 0.5044 1.0
N N65 4 0.1726 0.1901 0.7974 1.0
O O66 4 0.0014 0.4552 0.7280 1.0
O O67 4 0.0042 0.9436 0.6015 1.0
O O68 4 0.0059 0.7901 0.1862 1.0
O O69 4 0.0381 0.2882 0.1332 1.0
O O70 4 0.0397 0.4619 0.5006 1.0
O O71 4 0.0413 0.9671 0.8324 1.0
O O72 4 0.0663 0.6690 0.7907 1.0
O O73 4 0.0838 0.6518 0.4733 1.0
O O74 4 0.0874 0.9398 0.2082 1.0
O O75 4 0.0885 0.1537 0.5261 1.0
O O76 4 0.1017 0.4464 0.1076 1.0
O O77 4 0.1128 0.1490 0.8421 1.0
O O78 4 0.1460 0.8975 0.9086 1.0
O O79 4 0.1543 0.4064 0.4260 1.0
O O80 4 0.1602 0.5271 0.7706 1.0
O O81 4 0.1660 0.0023 0.5501 1.0
O O82 4 0.1703 0.4960 0.5492 1.0
O O83 4 0.1718 0.6833 0.5966 1.0
O O84 4 0.1727 0.9688 0.7715 1.0
O O85 4 0.1934 0.7363 0.4474 1.0
O O86 4 0.1980 0.1634 0.7116 1.0
O O87 4 0.2060 0.2533 0.8351 1.0
]
|
[0.28,0.28,0.33,0.33,0.194,0.194,0.304,0.368,0.304,0.381,0.368,0.381,0.441,0.441,0.459,0.511,0.459,0.511,0.457,0.54,1.0,0.988,0.879,0.848,0.779,0.715,0.694,0.686,0.678,0.676,0.676,0.648,0.547,0.537,0.501,0.5,0.481,0.473,0.456,0.45]
|
COD
|
2107619
|
C6H12Cl2OPdS2
|
data_[H48Pd4C24S8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
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 [P2_1/c]
_cell_length_a [7.0534]
_cell_length_b [11.5465]
_cell_length_c [14.4813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PdC6S2Cl2O]
_chemical_formula_sum '[H48 Pd4 C24 S8 Cl8 O4]'
_cell_volume [1091.2908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1146 0.1518 0.1511 1.0
H H1 4 0.1274 0.5694 0.1416 1.0
H H2 4 0.1613 0.0585 0.6141 1.0
H H3 4 0.1816 0.5865 0.2900 1.0
H H4 4 0.2061 0.2464 0.7907 1.0
H H5 4 0.2143 0.1250 0.3260 1.0
H H6 4 0.2530 0.0295 0.8498 1.0
H H7 4 0.2679 0.5548 0.0156 1.0
H H8 4 0.2851 0.0583 0.1990 1.0
Pd Pd9 4 0.3117 0.7167 0.7146 1.0
H H10 4 0.4204 0.6273 0.4481 1.0
H H11 4 0.4211 0.0437 0.0688 1.0
H H12 4 0.4668 0.5034 0.0964 1.0
C C13 4 0.2305 0.5127 0.1439 1.0
C C14 4 0.2555 0.1406 0.1965 1.0
C C15 4 0.2791 0.1810 0.2974 1.0
C C16 4 0.2970 0.5347 0.3195 1.0
C C17 4 0.3542 0.5567 0.0860 1.0
C C18 4 0.4694 0.5982 0.3983 1.0
S S19 4 0.4265 0.2183 0.1482 1.0
S S20 4 0.4596 0.7019 0.1166 1.0
Cl Cl21 4 0.0447 0.6572 0.5724 1.0
Cl Cl22 4 0.1688 0.6382 0.8213 1.0
O O23 4 0.3617 0.0077 0.7442 1.0
]
|
[0.147,0.387,0.293,0.506,0.17,0.166,0.173,0.537,0.443,0.346,0.565,0.425,0.425,0.322,0.638,0.517,0.151,0.615,0.701,0.509,1.0,0.896,0.758,0.722,0.618,0.553,0.416,0.416,0.413,0.413,0.406,0.372,0.37,0.355,0.354,0.339,0.309,0.304,0.26,0.252]
|
COD
|
2226732
|
C19H30BrNO4Sn
|
data_[Sn8H240C152Br8N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8326]
_cell_length_b [13.3811]
_cell_length_c [16.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH30C19BrNO4]
_chemical_formula_sum '[Sn8 H240 C152 Br8 N8 O32]'
_cell_volume [4176.1482]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1741 0.3715 0.7459 1.0
H H1 8 0.0012 0.1001 0.1331 1.0
H H2 8 0.0323 0.1854 0.3119 1.0
H H3 8 0.0328 0.4034 0.8477 1.0
H H4 8 0.0442 0.4889 0.1456 1.0
H H5 8 0.0475 0.4153 0.9427 1.0
H H6 8 0.0495 0.1833 0.4069 1.0
H H7 8 0.0549 0.2724 0.7320 1.0
H H8 8 0.0594 0.3970 0.2876 1.0
H H9 8 0.0751 0.3234 0.0581 1.0
H H10 8 0.0795 0.1182 0.6757 1.0
H H11 8 0.0833 0.3564 0.4332 1.0
H H12 8 0.0839 0.2898 0.6435 1.0
H H13 8 0.0893 0.4584 0.5344 1.0
H H14 8 0.0918 0.0258 0.3030 1.0
H H15 8 0.1168 0.0397 0.3951 1.0
H H16 8 0.1263 0.1323 0.5329 1.0
H H17 8 0.1333 0.1359 0.7504 1.0
H H18 8 0.1443 0.3915 0.2850 1.0
H H19 8 0.1597 0.1635 0.2652 1.0
H H20 8 0.1632 0.2385 0.5485 1.0
H H21 8 0.1638 0.3502 0.1554 1.0
H H22 8 0.1669 0.3704 0.4238 1.0
H H23 8 0.1816 0.1846 0.3574 1.0
H H24 8 0.1826 0.0856 0.9726 1.0
H H25 8 0.1950 0.0664 0.6440 1.0
H H26 8 0.2067 0.4612 0.9732 1.0
H H27 8 0.2099 0.1451 0.5211 1.0
H H28 8 0.2208 0.0044 0.2781 1.0
H H29 8 0.2247 0.1763 0.6615 1.0
H H30 8 0.2500 0.0410 0.3642 1.0
C C31 8 0.0407 0.1421 0.3588 1.0
C C32 8 0.0411 0.4526 0.8915 1.0
C C33 8 0.0978 0.2681 0.6987 1.0
C C34 8 0.1035 0.4372 0.2913 1.0
C C35 8 0.1049 0.0761 0.3445 1.0
C C36 8 0.1089 0.4879 0.3749 1.0
C C37 8 0.1148 0.2797 0.0617 1.0
C C38 8 0.1206 0.1586 0.6950 1.0
C C39 8 0.1207 0.1999 0.0075 1.0
C C40 8 0.1226 0.4055 0.4377 1.0
C C41 8 0.1669 0.2942 0.1204 1.0
C C42 8 0.1694 0.1660 0.5531 1.0
C C43 8 0.1703 0.1312 0.3179 1.0
C C44 8 0.1779 0.1371 0.0116 1.0
C C45 8 0.1830 0.1383 0.6408 1.0
C C46 8 0.2120 0.4220 0.9259 1.0
C C47 8 0.2247 0.2281 0.1295 1.0
C C48 8 0.2298 0.1484 0.0734 1.0
C C49 8 0.2353 0.0642 0.3096 1.0
Br Br50 8 0.0479 0.1801 0.9276 1.0
N N51 8 0.1665 0.4370 0.8678 1.0
O O52 8 0.0191 0.4837 0.1033 1.0
O O53 8 0.1030 0.4914 0.7291 1.0
O O54 8 0.1287 0.4368 0.5193 1.0
O O55 8 0.2278 0.2575 0.8120 1.0
]
|
[0.364,0.442,0.253,0.673,0.215,0.36,0.559,0.769,0.743,0.479,0.315,0.682,0.683,0.383,0.859,0.257,0.466,0.774,0.424,0.504,1.0,0.911,0.704,0.655,0.608,0.558,0.535,0.534,0.523,0.517,0.505,0.504,0.5,0.499,0.477,0.476,0.47,0.469,0.468,0.464]
|
COD
|
2226884
|
C14H13NO4S
|
data_[H26C28S2N2O8]
loop_
_atom_type_symbol
_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 [8.3410]
_cell_length_b [9.1150]
_cell_length_c [10.0000]
_cell_angle_alpha [84.4830]
_cell_angle_beta [80.6630]
_cell_angle_gamma [66.6740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C14SNO4]
_chemical_formula_sum '[H26 C28 S2 N2 O8]'
_cell_volume [688.4652]
_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 0.0362 0.9656 0.3403 1.0
H H1 2 0.0415 0.7270 0.2785 1.0
H H2 2 0.1649 0.6338 0.0652 1.0
H H3 2 0.1675 0.4852 0.8114 1.0
H H4 2 0.2175 0.2063 0.1376 1.0
H H5 2 0.2178 0.8191 0.5347 1.0
H H6 2 0.2787 0.7821 0.9094 1.0
H H7 2 0.3188 0.1702 0.6742 1.0
H H8 2 0.3627 0.4889 0.3023 1.0
H H9 2 0.4642 0.3907 0.8265 1.0
H H10 2 0.4699 0.0110 0.6211 1.0
H H11 2 0.4850 0.2763 0.4479 1.0
H H12 2 0.4968 0.8892 0.2751 1.0
C C13 2 0.0860 0.9294 0.2535 1.0
C C14 2 0.0893 0.7865 0.2163 1.0
C C15 2 0.1571 0.0199 0.1615 1.0
C C16 2 0.1620 0.7310 0.0889 1.0
C C17 2 0.1640 0.6621 0.6725 1.0
C C18 2 0.2295 0.9641 0.0301 1.0
C C19 2 0.2308 0.8196 0.9961 1.0
C C20 2 0.2376 0.5334 0.7594 1.0
C C21 2 0.2674 0.7334 0.5938 1.0
C C22 2 0.2988 0.0601 0.9268 1.0
C C23 2 0.4141 0.4772 0.7683 1.0
C C24 2 0.4176 0.0777 0.6980 1.0
C C25 2 0.4445 0.6761 0.6042 1.0
C C26 2 0.4824 0.4511 0.3090 1.0
S S27 2 0.0639 0.2662 0.3329 1.0
N N28 2 0.1585 0.1651 0.1965 1.0
O O29 2 0.1035 0.1602 0.4486 1.0
O O30 2 0.1165 0.3981 0.3144 1.0
O O31 2 0.3011 0.1886 0.9443 1.0
O O32 2 0.3592 0.9894 0.8086 1.0
]
|
[0.465,0.545,0.276,0.307,0.236,0.354,0.521,0.37,0.445,0.421,0.362,0.301,0.587,0.367,0.539,0.456,0.367,0.487,0.446,0.281,1.0,0.873,0.605,0.54,0.472,0.467,0.433,0.432,0.424,0.406,0.399,0.396,0.392,0.391,0.388,0.379,0.378,0.377,0.371,0.37]
|
COD
|
2212875
|
C30H50N6O10P2
|
data_[P16H400C240N48O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [12.2940]
_cell_length_b [19.1370]
_cell_length_c [32.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH25C15N3O5]
_chemical_formula_sum '[P16 H400 C240 N48 O80]'
_cell_volume [7666.0938]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0452 0.0496 0.3367 1.0
P P1 4 0.1386 0.2651 0.6678 1.0
P P2 4 0.2091 0.3702 0.0218 1.0
P P3 4 0.2161 0.4690 0.3835 1.0
H H4 4 0.0032 0.8316 0.0045 1.0
H H5 4 0.0038 0.4587 0.3379 1.0
H H6 4 0.0120 0.4216 0.9713 1.0
H H7 4 0.0145 0.4380 0.1208 1.0
H H8 4 0.0156 0.2886 0.0787 1.0
H H9 4 0.0180 0.5169 0.4320 1.0
H H10 4 0.0181 0.3898 0.1596 1.0
H H11 4 0.0317 0.8823 0.8565 1.0
H H12 4 0.0318 0.3001 0.9122 1.0
H H13 4 0.0326 0.2883 0.0310 1.0
H H14 4 0.0330 0.6237 0.0729 1.0
H H15 4 0.0342 0.7426 0.9577 1.0
H H16 4 0.0380 0.6788 0.7978 1.0
H H17 4 0.0419 0.1180 0.2646 0.5
H H18 4 0.0437 0.1706 0.4003 1.0
H H19 4 0.0515 0.8322 0.8938 1.0
H H20 4 0.0518 0.5878 0.8839 1.0
H H21 4 0.0520 0.7358 0.6393 1.0
H H22 4 0.0536 0.6495 0.4755 1.0
H H23 4 0.0565 0.1604 0.2755 0.5
H H24 4 0.0584 0.3504 0.3774 1.0
H H25 4 0.0597 0.8035 0.8489 1.0
H H26 4 0.0640 0.4334 0.2982 1.0
H H27 4 0.0655 0.6422 0.1181 1.0
H H28 4 0.0767 0.1451 0.5431 1.0
H H29 4 0.0795 0.8844 0.3712 1.0
H H30 4 0.0830 0.7459 0.1695 1.0
H H31 4 0.0837 0.5884 0.5443 1.0
H H32 4 0.0845 0.8834 0.7465 1.0
H H33 4 0.0862 0.2955 0.7686 1.0
H H34 4 0.0885 0.1238 0.1268 1.0
H H35 4 0.0885 0.4318 0.8830 1.0
H H36 4 0.0901 0.0005 0.7628 1.0
H H37 4 0.0909 0.7470 0.5285 1.0
H H38 4 0.0929 0.6610 0.8990 1.0
H H39 4 0.0931 0.5078 0.5362 1.0
H H40 4 0.0946 0.2342 0.0586 1.0
H H41 4 0.0956 0.5033 0.8199 1.0
H H42 4 0.0963 0.0919 0.2539 0.5
H H43 4 0.0967 0.5044 0.3188 1.0
H H44 4 0.0975 0.7696 0.2843 1.0
H H45 4 0.0990 0.0449 0.4421 1.0
H H46 4 0.0994 0.6212 0.3712 1.0
H H47 4 0.1006 0.3250 0.3345 1.0
H H48 4 0.1010 0.9256 0.2801 1.0
H H49 4 0.1034 0.2237 0.7463 1.0
H H50 4 0.1087 0.5463 0.9528 1.0
H H51 4 0.1133 0.5708 0.7282 1.0
H H52 4 0.1177 0.4903 0.0401 1.0
H H53 4 0.1231 0.5383 0.5794 1.0
H H54 4 0.1249 0.8464 0.6804 1.0
H H55 4 0.1256 0.1768 0.2757 0.5
H H56 4 0.1330 0.4047 0.7301 1.0
H H57 4 0.1340 0.0822 0.7132 1.0
H H58 4 0.1371 0.3668 0.5811 1.0
H H59 4 0.1375 0.6294 0.8579 1.0
H H60 4 0.1396 0.6842 0.4464 1.0
H H61 4 0.1426 0.8106 0.1887 1.0
H H62 4 0.1434 0.3255 0.4522 1.0
H H63 4 0.1487 0.9964 0.4082 1.0
H H64 4 0.1504 0.7829 0.1045 1.0
H H65 4 0.1517 0.0756 0.8824 1.0
H H66 4 0.1529 0.4130 0.6203 1.0
H H67 4 0.1554 0.6068 0.4609 1.0
H H68 4 0.1590 0.5103 0.2017 1.0
H H69 4 0.1608 0.3760 0.8607 1.0
H H70 4 0.1643 0.7355 0.2061 1.0
H H71 4 0.1654 0.1082 0.2541 0.5
H H72 4 0.1660 0.7775 0.4940 1.0
H H73 4 0.1664 0.6165 0.9646 1.0
H H74 4 0.1688 0.3314 0.1225 1.0
H H75 4 0.1711 0.4477 0.7990 1.0
H H76 4 0.1751 0.2521 0.9485 1.0
H H77 4 0.1754 0.0464 0.6468 1.0
H H78 4 0.1791 0.3255 0.3724 1.0
H H79 4 0.1800 0.1507 0.2650 0.5
H H80 4 0.1823 0.0051 0.0011 1.0
H H81 4 0.1845 0.2019 0.1676 1.0
H H82 4 0.1877 0.5010 0.0798 1.0
H H83 4 0.1917 0.6946 0.3268 1.0
H H84 4 0.1938 0.0724 0.4143 1.0
H H85 4 0.1939 0.3958 0.6882 1.0
H H86 4 0.1942 0.9036 0.3102 1.0
H H87 4 0.1949 0.9782 0.2903 1.0
H H88 4 0.1987 0.4078 0.9027 1.0
H H89 4 0.2037 0.9107 0.8097 1.0
H H90 4 0.2038 0.2649 0.7635 1.0
H H91 4 0.2096 0.5255 0.8028 1.0
H H92 4 0.2140 0.7618 0.5376 1.0
H H93 4 0.2146 0.5435 0.0399 1.0
H H94 4 0.2217 0.0922 0.0489 1.0
H H95 4 0.2247 0.6437 0.6004 1.0
H H96 4 0.2247 0.2235 0.5955 1.0
H H97 4 0.2291 0.3752 0.2561 1.0
H H98 4 0.2306 0.8408 0.1201 1.0
H H99 4 0.2330 0.5466 0.9636 1.0
H H100 4 0.2341 0.1398 0.9344 1.0
H H101 4 0.2355 0.3528 0.6106 1.0
H H102 4 0.2423 0.7702 0.9536 1.0
H H103 4 0.2441 0.8429 0.8320 1.0
H H104 4 0.2461 0.2766 0.1018 1.0
H H105 4 0.2470 0.6230 0.2293 1.0
H H106 4 0.2492 0.0846 0.3543 1.0
C C107 4 0.0057 0.2166 0.8754 1.0
C C108 4 0.0059 0.6318 0.1001 1.0
C C109 4 0.0117 0.6052 0.6654 1.0
C C110 4 0.0223 0.8356 0.8666 1.0
C C111 4 0.0240 0.2395 0.5241 1.0
C C112 4 0.0286 0.9157 0.3585 1.0
C C113 4 0.0418 0.1495 0.8664 1.0
C C114 4 0.0431 0.2932 0.4964 1.0
C C115 4 0.0512 0.1537 0.1443 1.0
C C116 4 0.0531 0.2433 0.1960 1.0
C C117 4 0.0557 0.2551 0.9062 1.0
C C118 4 0.0598 0.7408 0.3024 1.0
C C119 4 0.0611 0.6517 0.3543 1.0
C C120 4 0.0673 0.2811 0.0571 1.0
C C121 4 0.0724 0.4575 0.3238 1.0
C C122 4 0.0910 0.1815 0.5249 1.0
C C123 4 0.1028 0.9160 0.7264 1.0
C C124 4 0.1033 0.9720 0.0537 1.0
C C125 4 0.1060 0.9860 0.7362 1.0
C C126 4 0.1090 0.2000 0.1691 1.0
C C127 4 0.1101 0.2926 0.2240 1.0
C C128 4 0.1134 0.6187 0.8852 1.0
C C129 4 0.1148 0.1272 0.2736 1.0
C C130 4 0.1161 0.6956 0.3277 1.0
C C131 4 0.1199 0.3493 0.3592 1.0
C C132 4 0.1246 0.5469 0.5504 1.0
C C133 4 0.1270 0.8937 0.6869 1.0
C C134 4 0.1276 0.1205 0.8884 1.0
C C135 4 0.1295 0.6522 0.4688 1.0
C C136 4 0.1298 0.0437 0.4150 1.0
C C137 4 0.1300 0.2893 0.4706 1.0
C C138 4 0.1306 0.9323 0.5223 1.0
C C139 4 0.1326 0.0350 0.7065 1.0
C C140 4 0.1335 0.2693 0.7509 1.0
C C141 4 0.1413 0.2263 0.9280 1.0
C C142 4 0.1455 0.6953 0.7634 1.0
C C143 4 0.1495 0.7621 0.1817 1.0
C C144 4 0.1496 0.9417 0.3011 1.0
C C145 4 0.1545 0.9426 0.6570 1.0
C C146 4 0.1572 0.0136 0.6667 1.0
C C147 4 0.1606 0.3669 0.6092 1.0
C C148 4 0.1614 0.5991 0.7108 1.0
C C149 4 0.1618 0.4174 0.8773 1.0
C C150 4 0.1630 0.7465 0.5172 1.0
C C151 4 0.1696 0.4887 0.8159 1.0
C C152 4 0.1751 0.5725 0.9509 1.0
C C153 4 0.1771 0.1591 0.9194 1.0
C C154 4 0.1794 0.1776 0.4987 1.0
C C155 4 0.1815 0.9168 0.6153 1.0
C C156 4 0.1845 0.3768 0.7152 1.0
C C157 4 0.1895 0.4995 0.0503 1.0
C C158 4 0.1986 0.2319 0.4714 1.0
C C159 4 0.2048 0.9913 0.0288 1.0
C C160 4 0.2169 0.3230 0.0998 1.0
C C161 4 0.2219 0.7917 0.1151 1.0
C C162 4 0.2225 0.6507 0.7377 1.0
C C163 4 0.2317 0.9493 0.5480 1.0
C C164 4 0.2375 0.5505 0.6871 1.0
C C165 4 0.2433 0.1080 0.3284 1.0
C C166 4 0.2461 0.8831 0.9982 1.0
N N167 4 0.0503 0.0700 0.3855 1.0
N N168 4 0.0874 0.9683 0.3352 1.0
N N169 4 0.0944 0.3183 0.6327 1.0
N N170 4 0.1314 0.0969 0.3111 1.0
N N171 4 0.1443 0.3053 0.7121 1.0
N N172 4 0.1527 0.4208 0.3492 1.0
N N173 4 0.1570 0.3301 0.0616 1.0
N N174 4 0.1901 0.6766 0.5043 1.0
N N175 4 0.2015 0.5847 0.9078 1.0
N N176 4 0.2187 0.4731 0.8554 1.0
N N177 4 0.2365 0.7533 0.1533 1.0
N N178 4 0.2368 0.5562 0.5370 1.0
O O179 4 0.0159 0.0471 0.8252 1.0
O O180 4 0.0401 0.9333 0.5428 1.0
O O181 4 0.0412 0.0273 0.0585 1.0
O O182 4 0.0667 0.2028 0.6714 1.0
O O183 4 0.0672 0.5624 0.1775 1.0
O O184 4 0.0693 0.3189 0.2537 1.0
O O185 4 0.0766 0.6548 0.7828 1.0
O O186 4 0.0849 0.9142 0.0658 1.0
O O187 4 0.0965 0.6391 0.6828 1.0
O O188 4 0.1234 0.3823 0.9905 1.0
O O189 4 0.1412 0.9184 0.4864 1.0
O O190 4 0.1484 0.5065 0.4143 1.0
O O191 4 0.1510 0.7578 0.7658 1.0
O O192 4 0.1687 0.8892 0.9759 1.0
O O193 4 0.1833 0.8561 0.6055 1.0
O O194 4 0.1898 0.4769 0.2118 1.0
O O195 4 0.2061 0.9697 0.5892 1.0
O O196 4 0.2130 0.3053 0.2117 1.0
O O197 4 0.2243 0.0677 0.5259 1.0
O O198 4 0.2274 0.5387 0.6512 1.0
]
|
[0.181,0.198,0.212,0.212,0.2,0.2,0.184,0.184,0.248,0.248,0.32,0.176,0.176,0.323,0.22,0.196,0.196,0.16,0.224,0.224,1.0,0.593,0.55,0.548,0.534,0.53,0.522,0.518,0.508,0.504,0.488,0.485,0.478,0.472,0.45,0.435,0.432,0.401,0.378,0.378]
|
COD
|
2215648
|
C51H59Ag4Cl13N16O16S8
|
data_[Ag4H59C51S8N16Cl13O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [11.1970]
_cell_length_b [12.3940]
_cell_length_c [16.8970]
_cell_angle_alpha [73.7150]
_cell_angle_beta [73.0600]
_cell_angle_gamma [86.6180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag4H59C51S8N16Cl13O16]
_chemical_formula_sum '[Ag4 H59 C51 S8 N16 Cl13 O16]'
_cell_volume [2152.4911]
_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
[
Ag Ag0 2 0.1610 0.5209 0.4272 1.0
Ag Ag1 2 0.4292 0.8313 0.0857 1.0
H H2 2 0.0043 0.8851 0.5302 1.0
H H3 2 0.0076 0.9093 0.2245 1.0
H H4 2 0.0723 0.8212 0.5981 1.0
H H5 2 0.0765 0.2831 0.0539 0.283
H H6 2 0.0773 0.0773 0.2959 1.0
H H7 2 0.0824 0.8475 0.1568 1.0
H H8 2 0.0895 0.3184 0.0406 0.317
H H9 2 0.0898 0.0860 0.9229 1.0
H H10 2 0.0925 0.2588 0.8222 1.0
H H11 2 0.1109 0.2581 0.3091 1.0
H H12 2 0.1416 0.0210 0.3682 1.0
H H13 2 0.1524 0.0285 0.8494 1.0
H H14 2 0.1639 0.6790 0.8968 0.15
H H15 2 0.1681 0.2093 0.7470 1.0
H H16 2 0.1816 0.2050 0.3779 1.0
H H17 2 0.2008 0.9572 0.6227 0.328
H H18 2 0.2097 0.5550 0.7498 1.0
H H19 2 0.2140 0.5800 0.0665 1.0
H H20 2 0.2652 0.3889 0.5764 1.0
H H21 2 0.2697 0.1792 0.2161 1.0
H H22 2 0.2724 0.4083 0.2849 1.0
H H23 2 0.2736 0.2025 0.8766 1.0
H H24 2 0.2977 0.4080 0.7002 1.0
H H25 2 0.2990 0.4267 0.1428 1.0
H H26 2 0.3190 0.1255 0.5063 0.422
H H27 2 0.3298 0.1024 0.2843 1.0
H H28 2 0.3355 0.1318 0.8124 1.0
H H29 2 0.3610 0.7826 0.4482 1.0
H H30 2 0.4033 0.8320 0.7480 1.0
H H31 2 0.4403 0.6333 0.3945 1.0
H H32 2 0.4505 0.6668 0.8360 1.0
H H33 2 0.4594 0.6510 0.2512 1.0
H H34 2 0.4620 0.6705 0.9694 1.0
C C35 2 0.0037 0.8160 0.5750 1.0
C C36 2 0.0137 0.7237 0.9183 0.283
C C37 2 0.0167 0.8379 0.2106 1.0
C C38 2 0.0228 0.2628 0.0763 0.317
C C39 2 0.0840 0.7150 0.8939 0.15
C C40 2 0.1041 0.1919 0.8020 1.0
C C41 2 0.1135 0.1928 0.3564 1.0
C C42 2 0.1173 0.6063 0.5877 1.0
C C43 2 0.1360 0.6356 0.2418 1.0
C C44 2 0.1413 0.0876 0.3214 1.0
C C45 2 0.1485 0.0977 0.8660 1.0
C C46 2 0.1982 0.5466 0.6995 1.0
C C47 2 0.2065 0.5721 0.1241 1.0
C C48 2 0.2316 0.4495 0.5971 1.0
C C49 2 0.2405 0.4706 0.2526 1.0
C C50 2 0.2506 0.4594 0.6710 1.0
C C51 2 0.2522 0.0247 0.5881 0.328
C C52 2 0.2563 0.4801 0.1689 1.0
C C53 2 0.2660 0.1047 0.2555 1.0
C C54 2 0.2764 0.1281 0.8680 1.0
C C55 2 0.2886 0.0715 0.5631 0.422
C C56 2 0.3492 0.8859 0.2626 1.0
C C57 2 0.3699 0.7882 0.3907 1.0
C C58 2 0.3755 0.9163 0.9075 1.0
C C59 2 0.4035 0.8301 0.8034 1.0
C C60 2 0.4171 0.6985 0.3597 1.0
C C61 2 0.4284 0.7100 0.2747 1.0
C C62 2 0.4338 0.7317 0.8544 1.0
C C63 2 0.4380 0.7344 0.9337 1.0
S S64 2 0.0304 0.6996 0.5272 1.0
S S65 2 0.0639 0.7338 0.2945 1.0
S S66 2 0.3028 0.0031 0.1934 1.0
S S67 2 0.3337 0.0317 0.9503 1.0
N N68 2 0.1288 0.6236 0.6582 1.0
N N69 2 0.1477 0.6508 0.1600 1.0
N N70 2 0.1665 0.5236 0.5540 1.0
N N71 2 0.1815 0.5461 0.2911 1.0
N N72 2 0.3364 0.8826 0.3424 1.0
N N73 2 0.3745 0.9234 0.8288 1.0
N N74 2 0.3957 0.8040 0.2249 1.0
N N75 2 0.4087 0.8261 0.9619 1.0
Cl Cl76 2 0.0190 0.3840 0.1030 0.15
Cl Cl77 2 0.0280 0.7700 0.9793 0.15
Cl Cl78 2 0.0410 0.8061 0.8154 0.283
Cl Cl79 2 0.0710 0.5926 0.9178 0.283
Cl Cl80 2 0.0834 0.7822 0.9757 0.283
Cl Cl81 2 0.1080 0.8180 0.7986 0.15
Cl Cl82 2 0.1298 0.0784 0.6004 0.422
Cl Cl83 2 0.1541 0.1336 0.5820 0.328
Cl Cl84 2 0.3181 0.0060 0.4887 0.328
Cl Cl85 2 0.3221 0.9365 0.5547 0.422
Cl Cl86 2 0.3477 0.3942 0.9329 1.0
Cl Cl87 2 0.3558 0.1004 0.6321 0.422
Cl Cl88 2 0.3563 0.0365 0.6398 0.328
Cl Cl89 2 0.4539 0.3456 0.3979 1.0
Cl Cl90 2 0.0455 0.7020 0.8312 0.317
Cl Cl91 2 0.0810 0.7375 0.9808 0.317
Cl Cl92 2 0.0879 0.1337 0.0981 0.317
O O93 2 0.2733 0.4071 0.8805 1.0
O O94 2 0.3187 0.2907 0.9989 1.0
O O95 2 0.3219 0.3444 0.4326 0.667
O O96 2 0.3346 0.2920 0.4241 0.333
O O97 2 0.3473 0.4775 0.9677 1.0
O O98 2 0.4380 0.4639 0.3833 0.333
O O99 2 0.4683 0.3792 0.8900 1.0
O O100 2 0.4750 0.6750 0.6809 0.333
O O101 2 0.4820 0.6971 0.5408 0.333
O O102 2 0.4949 0.6200 0.5447 0.667
O O103 2 0.4962 0.2406 0.3917 0.667
O O104 2 0.4963 0.4271 0.3167 0.667
]
|
[0.291,0.308,0.301,0.435,0.445,0.223,0.51,0.366,0.316,0.482,0.139,0.282,0.235,0.3,0.319,0.281,0.433,0.307,0.339,0.307,1.0,0.526,0.449,0.418,0.391,0.381,0.36,0.349,0.341,0.34,0.337,0.317,0.299,0.283,0.282,0.276,0.268,0.264,0.257,0.254]
|
COD
|
2216660
|
Cs2F6Ir
|
data_[Cs2Ir1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ir 2.2000 1.3500 0.7650
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2421]
_cell_length_b [6.2421]
_cell_length_c [5.0084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2IrF6]
_chemical_formula_sum '[Cs2 Ir1 F6]'
_cell_volume [169.0017]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.8004 1.0
Ir Ir1 1 0.0000 0.0000 0.5000 1.0
F F2 6 0.1497 0.2995 0.2862 1.0
]
|
[0.647,0.318,0.42,0.897,0.534,0.657,0.562,0.721,0.975,0.906,0.884,0.562,0.906,0.853,0.79,0.772,0.182,0.721,0.884,0.971,1.0,0.834,0.751,0.663,0.552,0.516,0.488,0.469,0.468,0.424,0.344,0.265,0.22,0.176,0.174,0.156,0.094,0.082,0.063,0.061]
|
COD
|
1543133
|
C50H36N2
|
data_[H144C200N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [15.5790]
_cell_length_b [16.7990]
_cell_length_c [17.3320]
_cell_angle_alpha [72.6220]
_cell_angle_beta [73.1160]
_cell_angle_gamma [84.3240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C25N]
_chemical_formula_sum '[H144 C200 N8]'
_cell_volume [4141.9738]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0074 0.3096 0.6491 1.0
H H1 2 0.0119 0.3863 0.9728 1.0
H H2 2 0.0199 0.2516 0.8511 1.0
H H3 2 0.0307 0.3114 0.3041 1.0
H H4 2 0.0356 0.6932 0.2084 1.0
H H5 2 0.0368 0.7340 0.4451 1.0
H H6 2 0.0448 0.3453 0.8048 1.0
H H7 2 0.0549 0.4407 0.1473 1.0
H H8 2 0.0556 0.8589 0.9607 1.0
H H9 2 0.0559 0.1853 0.2052 1.0
H H10 2 0.0586 0.9359 0.8285 1.0
H H11 2 0.0665 0.4915 0.2564 1.0
H H12 2 0.0780 0.7163 0.5682 1.0
H H13 2 0.0859 0.7609 0.7944 1.0
H H14 2 0.0928 0.8504 0.1029 1.0
H H15 2 0.1081 0.5361 0.5366 1.0
H H16 2 0.1082 0.6617 0.9113 1.0
H H17 2 0.1129 0.0717 0.7737 1.0
H H18 2 0.1183 0.4587 0.5016 1.0
H H19 2 0.1293 0.4707 0.7312 1.0
H H20 2 0.1341 0.4881 0.3574 1.0
H H21 2 0.1503 0.9149 0.1738 1.0
H H22 2 0.1538 0.3327 0.9741 1.0
H H23 2 0.1552 0.6102 0.6961 1.0
H H24 2 0.1555 0.4865 0.0162 1.0
H H25 2 0.1791 0.3240 0.3000 1.0
H H26 2 0.1814 0.8135 0.3913 1.0
H H27 2 0.1980 0.2216 0.2120 1.0
H H28 2 0.2011 0.4901 0.5180 1.0
H H29 2 0.2053 0.0500 0.1139 1.0
H H30 2 0.2140 0.3763 0.8043 1.0
H H31 2 0.2181 0.3035 0.4234 1.0
H H32 2 0.2264 0.1297 0.3313 1.0
H H33 2 0.2279 0.7033 0.1945 1.0
H H34 2 0.2282 0.8842 0.5361 1.0
H H35 2 0.2316 0.9480 0.3539 1.0
H H36 2 0.2419 0.2143 0.5435 1.0
H H37 2 0.2641 0.1051 0.4560 1.0
H H38 2 0.2688 0.5753 0.9953 1.0
H H39 2 0.2733 0.7400 0.9421 1.0
H H40 2 0.2746 0.9509 0.5569 1.0
H H41 2 0.2776 0.6233 0.1055 1.0
H H42 2 0.2872 0.6884 0.8413 1.0
H H43 2 0.2928 0.9208 0.6922 1.0
H H44 2 0.3059 0.7893 0.0419 1.0
H H45 2 0.3126 0.0886 0.6060 1.0
H H46 2 0.3204 0.4210 0.8492 1.0
H H47 2 0.3331 0.8876 0.5119 1.0
H H48 2 0.3427 0.9989 0.2321 1.0
H H49 2 0.3442 0.3852 0.5189 1.0
H H50 2 0.3488 0.5632 0.8119 1.0
H H51 2 0.3571 0.9556 0.7661 1.0
H H52 2 0.3575 0.2465 0.7219 1.0
H H53 2 0.3584 0.7792 0.1855 1.0
H H54 2 0.3642 0.9217 0.0037 1.0
H H55 2 0.3746 0.5785 0.3408 1.0
H H56 2 0.3755 0.4473 0.6327 1.0
H H57 2 0.3898 0.0049 0.8659 1.0
H H58 2 0.4022 0.3190 0.4181 1.0
H H59 2 0.4052 0.9138 0.1481 1.0
H H60 2 0.4068 0.0924 0.9542 1.0
H H61 2 0.4112 0.1194 0.4525 1.0
H H62 2 0.4254 0.1869 0.9062 1.0
H H63 2 0.4386 0.1381 0.1073 1.0
H H64 2 0.4471 0.7172 0.6195 1.0
H H65 2 0.4505 0.9142 0.3507 1.0
H H66 2 0.4536 0.0341 0.5980 1.0
H H67 2 0.4774 0.4669 0.6954 1.0
H H68 2 0.4776 0.1844 0.2020 1.0
H H69 2 0.4825 0.8423 0.6744 1.0
H H70 2 0.4832 0.1377 0.9662 1.0
H H71 2 0.4994 0.8106 0.2860 1.0
C C72 2 0.0072 0.2767 0.5038 1.0
C C73 2 0.0182 0.7122 0.5705 1.0
C C74 2 0.0206 0.3457 0.0199 1.0
C C75 2 0.0230 0.2959 0.8003 1.0
C C76 2 0.0378 0.7421 0.8415 1.0
C C77 2 0.0464 0.3046 0.3536 1.0
C C78 2 0.0476 0.2262 0.1581 1.0
C C79 2 0.0508 0.6828 0.9109 1.0
C C80 2 0.0629 0.2851 0.6524 1.0
C C81 2 0.0782 0.9126 0.9409 1.0
C C82 2 0.0799 0.9589 0.8618 1.0
C C83 2 0.0864 0.2704 0.7264 1.0
C C84 2 0.0924 0.2811 0.5028 1.0
C C85 2 0.0998 0.4778 0.1380 1.0
C C86 2 0.1057 0.3134 0.0210 1.0
C C87 2 0.1077 0.5081 0.2038 1.0
C C88 2 0.1102 0.9449 0.9935 1.0
C C89 2 0.1130 0.0411 0.8281 1.0
C C90 2 0.1142 0.9044 0.0769 1.0
C C91 2 0.1200 0.2643 0.5824 1.0
C C92 2 0.1207 0.2530 0.0903 1.0
C C93 2 0.1352 0.3114 0.3512 1.0
C C94 2 0.1438 0.0258 0.9589 1.0
C C95 2 0.1450 0.0748 0.8766 1.0
C C96 2 0.1477 0.5070 0.4999 1.0
C C97 2 0.1487 0.9432 0.1192 1.0
C C98 2 0.1584 0.2994 0.4251 1.0
C C99 2 0.1594 0.5397 0.3458 1.0
C C100 2 0.1602 0.5047 0.0605 1.0
C C101 2 0.1692 0.2337 0.7316 1.0
C C102 2 0.1723 0.5637 0.4115 1.0
C C103 2 0.1732 0.5603 0.1918 1.0
C C104 2 0.1739 0.4891 0.7474 1.0
C C105 2 0.1800 0.0659 0.0025 1.0
C C106 2 0.1822 0.0246 0.0835 1.0
C C107 2 0.1830 0.5901 0.2629 1.0
C C108 2 0.1838 0.1548 0.8650 1.0
C C109 2 0.1896 0.5727 0.7268 1.0
C C110 2 0.2027 0.2282 0.5896 1.0
C C111 2 0.2093 0.1485 0.9445 1.0
C C112 2 0.2104 0.6412 0.3931 1.0
C C113 2 0.2122 0.2202 0.0935 1.0
C C114 2 0.2151 0.6676 0.2489 1.0
C C115 2 0.2237 0.4331 0.7916 1.0
C C116 2 0.2268 0.8331 0.3420 1.0
C C117 2 0.2273 0.5581 0.0477 1.0
C C118 2 0.2287 0.2123 0.6630 1.0
C C119 2 0.2297 0.6958 0.3117 1.0
C C120 2 0.2328 0.5863 0.1142 1.0
C C121 2 0.2383 0.2079 0.1664 1.0
C C122 2 0.2546 0.6033 0.7500 1.0
C C123 2 0.2569 0.9140 0.3193 1.0
C C124 2 0.2641 0.7811 0.2913 1.0
C C125 2 0.2693 0.7493 0.6518 1.0
C C126 2 0.2694 0.6942 0.7297 1.0
C C127 2 0.2729 0.1979 0.0262 1.0
C C128 2 0.2781 0.8342 0.6375 1.0
C C129 2 0.2785 0.8948 0.5528 1.0
C C130 2 0.2841 0.7258 0.7903 1.0
C C131 2 0.2854 0.1364 0.3299 1.0
C C132 2 0.2878 0.4594 0.8174 1.0
C C133 2 0.2890 0.8636 0.7015 1.0
C C134 2 0.2944 0.8097 0.7787 1.0
C C135 2 0.2966 0.7931 0.9268 1.0
C C136 2 0.3009 0.6591 0.4724 1.0
C C137 2 0.3040 0.5452 0.7955 1.0
C C138 2 0.3079 0.1210 0.4048 1.0
C C139 2 0.3120 0.8429 0.8442 1.0
C C140 2 0.3162 0.8226 0.9866 1.0
C C141 2 0.3182 0.6898 0.5408 1.0
C C142 2 0.3190 0.1734 0.6647 1.0
C C143 2 0.3220 0.1759 0.1742 1.0
C C144 2 0.3232 0.9444 0.2471 1.0
C C145 2 0.3314 0.8131 0.2199 1.0
C C146 2 0.3468 0.9222 0.8214 1.0
C C147 2 0.3471 0.1610 0.2551 1.0
C C148 2 0.3503 0.1098 0.6279 1.0
C C149 2 0.3511 0.9020 0.9637 1.0
C C150 2 0.3581 0.1683 0.0305 1.0
C C151 2 0.3601 0.8938 0.1975 1.0
C C152 2 0.3664 0.9518 0.8812 1.0
C C153 2 0.3763 0.2036 0.6968 1.0
C C154 2 0.3813 0.1578 0.1044 1.0
C C155 2 0.3871 0.6240 0.4323 1.0
C C156 2 0.3952 0.1294 0.4028 1.0
C C157 2 0.4048 0.3707 0.5062 1.0
C C158 2 0.4137 0.6735 0.5368 1.0
C C159 2 0.4146 0.5862 0.3686 1.0
C C160 2 0.4245 0.1441 0.9576 1.0
C C161 2 0.4342 0.1685 0.2534 1.0
C C162 2 0.4345 0.4291 0.6155 1.0
C C163 2 0.4347 0.0771 0.6227 1.0
C C164 2 0.4400 0.3315 0.4455 1.0
C C165 2 0.4493 0.6351 0.4723 1.0
C C166 2 0.4580 0.1526 0.3274 1.0
C C167 2 0.4600 0.3895 0.5498 1.0
C C168 2 0.4625 0.1696 0.6916 1.0
C C169 2 0.4692 0.6909 0.5773 1.0
C C170 2 0.4915 0.1073 0.6538 1.0
C C171 2 0.4958 0.4403 0.6532 1.0
N N172 2 0.1943 0.2235 0.8068 1.0
N N173 2 0.2236 0.6661 0.4604 1.0
N N174 2 0.2505 0.2070 0.9503 1.0
N N175 2 0.2546 0.7225 0.5871 1.0
]
|
[0.228,0.254,0.294,0.208,0.226,0.195,0.132,0.211,0.235,0.201,0.297,0.267,0.263,0.298,0.123,0.359,0.281,0.212,0.191,0.273,1.0,0.967,0.891,0.868,0.794,0.669,0.53,0.386,0.348,0.342,0.308,0.293,0.29,0.272,0.259,0.251,0.25,0.248,0.242,0.242]
|
COD
|
2210769
|
C19H13Br2NO4S2
|
data_[H52C76S8Br8N4O16]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [17.5329]
_cell_length_b [15.6345]
_cell_length_c [7.4723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H13C19S2Br2NO4]
_chemical_formula_sum '[H52 C76 S8 Br8 N4 O16]'
_cell_volume [2033.3200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0005 0.0263 0.3280 1.0
H H1 4 0.0097 0.1195 0.4161 1.0
H H2 4 0.0231 0.1992 0.8553 1.0
H H3 4 0.0364 0.0822 0.0511 1.0
H H4 4 0.0395 0.4453 0.0372 1.0
H H5 4 0.0703 0.3942 0.3329 1.0
H H6 4 0.0764 0.2479 0.3893 1.0
H H7 4 0.1481 0.1093 0.3605 1.0
H H8 4 0.1704 0.1130 0.1596 1.0
H H9 4 0.1938 0.3674 0.0226 1.0
H H10 4 0.2913 0.3694 0.2805 1.0
H H11 4 0.3662 0.1940 0.8800 1.0
H H12 4 0.4124 0.0482 0.9034 1.0
C C13 4 0.0295 0.3254 0.9239 1.0
C C14 4 0.0325 0.2380 0.9533 1.0
C C15 4 0.0426 0.3857 0.0616 1.0
C C16 4 0.0495 0.2077 0.1297 1.0
C C17 4 0.0521 0.1130 0.1671 1.0
C C18 4 0.0604 0.3551 0.2356 1.0
C C19 4 0.0639 0.2675 0.2690 1.0
C C20 4 0.1350 0.0864 0.2371 1.0
C C21 4 0.1485 0.0095 0.7414 1.0
C C22 4 0.2274 0.0414 0.7933 1.0
C C23 4 0.2473 0.3724 0.0146 1.0
C C24 4 0.2795 0.3793 0.8499 1.0
C C25 4 0.2989 0.0044 0.8373 1.0
C C26 4 0.3020 0.3738 0.1592 1.0
C C27 4 0.3339 0.1453 0.8592 1.0
C C28 4 0.3583 0.3862 0.8709 1.0
C C29 4 0.3600 0.0637 0.8733 1.0
C C30 4 0.4126 0.3923 0.7340 1.0
C C31 4 0.4954 0.4117 0.8017 1.0
S S32 4 0.2368 0.1519 0.8003 1.0
S S33 4 0.3917 0.3842 0.0992 1.0
Br Br34 4 0.2150 0.3809 0.6285 1.0
Br Br35 4 0.3206 0.1138 0.3548 1.0
N N36 4 0.0105 0.3572 0.7398 1.0
O O37 4 0.0124 0.4342 0.7108 1.0
O O38 4 0.0970 0.0603 0.7008 1.0
O O39 4 0.3902 0.3829 0.5729 1.0
O O40 4 0.4939 0.1955 0.1192 1.0
]
|
[0.693,0.709,0.896,0.329,0.212,0.234,0.897,0.857,0.897,0.856,0.711,0.419,0.6,0.722,0.455,0.545,0.169,0.996,0.419,0.169,1.0,0.864,0.813,0.688,0.685,0.681,0.67,0.66,0.658,0.634,0.628,0.621,0.617,0.616,0.614,0.596,0.595,0.571,0.561,0.554]
|
COD
|
2216458
|
C14H16N2O2
|
data_[H32C28N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3212]
_cell_length_b [7.3946]
_cell_length_c [16.3270]
_cell_angle_alpha [80.4870]
_cell_angle_beta [81.6120]
_cell_angle_gamma [80.9170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7NO]
_chemical_formula_sum '[H32 C28 N4 O4]'
_cell_volume [620.9069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0600 0.6270 0.3879 1.0
H H1 2 0.1030 0.5740 0.0839 1.0
H H2 2 0.1110 0.4760 0.2620 1.0
H H3 2 0.1250 0.3870 0.7672 1.0
H H4 2 0.1900 0.3770 0.5451 1.0
H H5 2 0.1940 0.2480 0.6377 1.0
H H6 2 0.1940 0.9060 0.4964 1.0
H H7 2 0.2150 0.0520 0.9691 1.0
H H8 2 0.2530 0.4110 0.0387 1.0
H H9 2 0.2540 0.7960 0.2292 1.0
H H10 2 0.3170 0.4420 0.1278 1.0
H H11 2 0.3570 0.7040 0.4905 1.0
H H12 2 0.3590 0.0100 0.3057 1.0
H H13 2 0.4160 0.8280 0.5518 1.0
H H14 2 0.4570 0.7630 0.0960 1.0
H H15 2 0.4830 0.4120 0.3438 1.0
C C16 2 0.0136 0.6740 0.8661 1.0
C C17 2 0.0759 0.5126 0.7367 1.0
C C18 2 0.0984 0.7045 0.5946 1.0
C C19 2 0.1237 0.3663 0.6072 1.0
C C20 2 0.1382 0.6561 0.7827 1.0
C C21 2 0.1810 0.4483 0.0924 1.0
C C22 2 0.1991 0.5214 0.6456 1.0
C C23 2 0.2443 0.9074 0.8699 1.0
C C24 2 0.2791 0.7941 0.5275 1.0
C C25 2 0.3101 0.0391 0.9130 1.0
C C26 2 0.3672 0.8907 0.7881 1.0
C C27 2 0.3836 0.8711 0.2047 1.0
C C28 2 0.4461 0.9961 0.2485 1.0
C C29 2 0.4931 0.1458 0.8763 1.0
N N30 2 0.0659 0.7966 0.9079 1.0
N N31 2 0.3079 0.7623 0.7452 1.0
O O32 2 0.1273 0.2342 0.3933 1.0
O O33 2 0.4711 0.4932 0.6389 1.0
]
|
[0.521,0.355,0.374,0.519,0.457,0.504,0.456,0.247,0.317,0.835,0.834,0.943,0.257,0.566,0.566,0.265,0.485,0.61,0.822,0.395,1.0,0.981,0.972,0.755,0.744,0.708,0.676,0.63,0.62,0.6,0.581,0.564,0.496,0.493,0.493,0.487,0.486,0.48,0.422,0.421]
|
COD
|
2018294
|
C20H22CdN4O6
|
data_[Cd2H44C40N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4761]
_cell_length_b [10.4770]
_cell_length_c [19.8960]
_cell_angle_alpha [75.3100]
_cell_angle_beta [88.6700]
_cell_angle_gamma [78.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH22C20(N2O3)2]
_chemical_formula_sum '[Cd2 H44 C40 N8 O12]'
_cell_volume [1081.7240]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0399 0.4324 0.7529 1.0
H H1 2 0.0107 0.6608 0.0283 1.0
H H2 2 0.0238 0.9367 0.6096 1.0
H H3 2 0.0484 0.5522 0.5356 1.0
H H4 2 0.0551 0.8525 0.0916 1.0
H H5 2 0.0637 0.2944 0.4734 1.0
H H6 2 0.1126 0.9560 0.8686 1.0
H H7 2 0.1310 0.4014 0.4088 1.0
H H8 2 0.1595 0.1970 0.9786 1.0
H H9 2 0.1666 0.7236 0.6018 1.0
H H10 2 0.1789 0.3158 0.9137 1.0
H H11 2 0.2255 0.1036 0.2189 1.0
H H12 2 0.2627 0.7592 0.0610 1.0
H H13 2 0.2842 0.6807 0.1853 1.0
H H14 2 0.3412 0.6237 0.5669 1.0
H H15 2 0.3421 0.9586 0.4536 1.0
H H16 2 0.3442 0.9836 0.7057 1.0
H H17 2 0.3554 0.3725 0.0553 1.0
H H18 2 0.3728 0.5652 0.6817 1.0
H H19 2 0.3931 0.6321 0.3792 1.0
H H20 2 0.4490 0.2519 0.5529 1.0
H H21 2 0.4688 0.8496 0.9359 1.0
H H22 2 0.4736 0.5028 0.8846 1.0
C C23 2 0.0020 0.3785 0.4404 1.0
C C24 2 0.0305 0.0916 0.6533 1.0
C C25 2 0.0590 0.9781 0.3879 1.0
C C26 2 0.0670 0.2757 0.9466 1.0
C C27 2 0.0796 0.7889 0.8376 1.0
C C28 2 0.0885 0.7799 0.3437 1.0
C C29 2 0.1140 0.7606 0.0884 1.0
C C30 2 0.1412 0.2866 0.2266 1.0
C C31 2 0.1827 0.8660 0.8721 1.0
C C32 2 0.1853 0.6541 0.8411 1.0
C C33 2 0.1970 0.6328 0.5958 1.0
C C34 2 0.2358 0.1651 0.7254 1.0
C C35 2 0.2764 0.9149 0.4251 1.0
C C36 2 0.3104 0.7175 0.3814 1.0
C C37 2 0.3408 0.3004 0.2742 1.0
C C38 2 0.3943 0.8016 0.9116 1.0
C C39 2 0.4004 0.5922 0.8815 1.0
C C40 2 0.4025 0.7869 0.4217 1.0
C C41 2 0.4351 0.1685 0.7733 1.0
C C42 2 0.4981 0.3328 0.0831 1.0
N N43 2 0.0427 0.6065 0.7999 1.0
N N44 2 0.0443 0.2621 0.7016 1.0
N N45 2 0.1252 0.1804 0.2066 1.0
N N46 2 0.2359 0.0578 0.6973 1.0
O O47 2 0.1789 0.6796 0.1549 1.0
O O48 2 0.2601 0.5454 0.6601 1.0
O O49 2 0.3254 0.4140 0.2869 1.0
O O50 2 0.3923 0.9285 0.2086 1.0
O O51 2 0.4082 0.2783 0.7919 1.0
O O52 2 0.4969 0.8011 0.7027 1.0
]
|
[0.295,0.102,0.382,0.207,0.3,0.608,0.226,0.507,0.468,0.292,0.549,0.183,0.473,0.342,0.245,0.491,0.357,0.159,0.42,0.508,1.0,0.399,0.236,0.207,0.163,0.163,0.158,0.142,0.14,0.139,0.138,0.124,0.123,0.122,0.121,0.121,0.119,0.114,0.114,0.114]
|
COD
|
3500085
|
C32H68BrN
|
data_[H136C64Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4b2]
_cell_length_a [9.7042]
_cell_length_b [9.7042]
_cell_length_c [18.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [117]
_chemical_formula_structural [H68C32BrN]
_chemical_formula_sum '[H136 C64 Br2 N2]'
_cell_volume [1760.0276]
_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 8 0.0054 0.8826 0.3651 1.0
H H1 8 0.0069 0.1651 0.5698 1.0
H H2 8 0.0095 0.2429 0.4204 1.0
H H3 8 0.0183 0.6951 0.9596 1.0
H H4 8 0.0237 0.6378 0.8027 1.0
H H5 8 0.0650 0.2584 0.2626 1.0
H H6 8 0.0652 0.8684 0.8379 1.0
H H7 8 0.0754 0.1302 0.8826 1.0
H H8 8 0.0768 0.1907 0.7278 1.0
H H9 8 0.0805 0.3925 0.3117 1.0
H H10 8 0.1064 0.8344 0.9627 1.0
H H11 8 0.1142 0.3653 0.8496 1.0
H H12 8 0.1173 0.8243 0.5140 1.0
H H13 8 0.1449 0.7647 0.6652 1.0
H H14 8 0.1610 0.7060 0.9170 1.0
H H15 8 0.1993 0.7844 0.2263 1.0
H H16 8 0.2222 0.2594 0.6145 1.0
C C17 8 0.0020 0.8108 0.8668 1.0
C C18 8 0.0542 0.3054 0.8201 1.0
C C19 8 0.0595 0.1659 0.3973 1.0
C C20 8 0.0669 0.8882 0.5459 1.0
C C21 8 0.0788 0.7567 0.9324 1.0
C C22 8 0.1308 0.3122 0.2920 1.0
C C23 8 0.1358 0.2532 0.7563 1.0
C C24 8 0.1803 0.2226 0.3539 1.0
Br Br25 2 0.0000 0.5000 0.5000 1.0
N N26 2 0.0000 0.0000 0.5000 1.0
]
|
[0.229,0.229,0.258,0.258,0.293,0.21,0.21,0.251,0.158,0.251,0.052,0.34,0.359,0.512,0.34,0.437,0.512,0.256,0.477,0.484,1.0,0.979,0.701,0.683,0.674,0.475,0.465,0.359,0.359,0.346,0.315,0.289,0.282,0.276,0.274,0.271,0.267,0.264,0.251,0.232]
|
COD
|
2227969
|
C18H20N2O2
|
data_[H80C72N8O8]
loop_
_atom_type_symbol
_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 [7.9695]
_cell_length_b [14.8028]
_cell_length_c [15.4704]
_cell_angle_alpha [117.9090]
_cell_angle_beta [90.1510]
_cell_angle_gamma [91.9790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C9NO]
_chemical_formula_sum '[H80 C72 N8 O8]'
_cell_volume [1611.4615]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0015 0.6342 0.4279 1.0
H H1 2 0.0057 0.4463 0.5331 1.0
H H2 2 0.0111 0.9287 0.3404 1.0
H H3 2 0.0235 0.8345 0.0875 1.0
H H4 2 0.0379 0.5540 0.7931 1.0
H H5 2 0.0412 0.2404 0.2370 1.0
H H6 2 0.0577 0.6759 0.9540 1.0
H H7 2 0.1033 0.2474 0.6556 1.0
H H8 2 0.1295 0.7844 0.4872 1.0
H H9 2 0.1452 0.9569 0.5313 1.0
H H10 2 0.1486 0.6313 0.4939 1.0
H H11 2 0.1566 0.9794 0.0953 1.0
H H12 2 0.1732 0.4713 0.9709 1.0
H H13 2 0.1765 0.9875 0.2527 1.0
H H14 2 0.1805 0.2051 0.1577 1.0
H H15 2 0.1836 0.4885 0.7290 1.0
H H16 2 0.1930 0.5336 0.8430 1.0
H H17 2 0.2138 0.3020 0.2592 1.0
H H18 2 0.2207 0.7285 0.6970 1.0
H H19 2 0.2453 0.2024 0.6926 1.0
H H20 2 0.2696 0.3123 0.7022 1.0
H H21 2 0.2861 0.8305 0.2860 1.0
H H22 2 0.2944 0.5087 0.2624 1.0
H H23 2 0.3033 0.7408 0.1797 1.0
H H24 2 0.3074 0.0533 0.8676 1.0
H H25 2 0.3197 0.0003 0.7534 1.0
H H26 2 0.3278 0.1144 0.4824 1.0
H H27 2 0.3299 0.9654 0.9701 1.0
H H28 2 0.3347 0.8010 0.6717 1.0
H H29 2 0.3420 0.5005 0.1045 1.0
H H30 2 0.3738 0.2656 0.4734 1.0
H H31 2 0.3765 0.4385 0.5216 1.0
H H32 2 0.4036 0.6982 0.6605 1.0
H H33 2 0.4515 0.2031 0.9747 1.0
H H34 2 0.4521 0.7703 0.2558 1.0
H H35 2 0.4555 0.4479 0.3474 1.0
H H36 2 0.4675 0.0336 0.4516 1.0
H H37 2 0.4680 0.0723 0.8191 1.0
H H38 2 0.4707 0.1145 0.4130 1.0
H H39 2 0.4786 0.3656 0.1061 1.0
C C40 2 0.0155 0.9978 0.3570 1.0
C C41 2 0.0294 0.6222 0.4820 1.0
C C42 2 0.0332 0.2056 0.4082 1.0
C C43 2 0.0680 0.8300 0.5395 1.0
C C44 2 0.0768 0.9335 0.5658 1.0
C C45 2 0.0913 0.8290 0.0366 1.0
C C46 2 0.1110 0.7340 0.9565 1.0
C C47 2 0.1124 0.3083 0.8038 1.0
C C48 2 0.1148 0.0336 0.3046 1.0
C C49 2 0.1241 0.1367 0.3280 1.0
C C50 2 0.1570 0.5457 0.7902 1.0
C C51 2 0.1599 0.2351 0.2265 1.0
C C52 2 0.1712 0.9158 0.0417 1.0
C C53 2 0.1896 0.2635 0.7046 1.0
C C54 2 0.2112 0.7260 0.8798 1.0
C C55 2 0.2146 0.3210 0.8901 1.0
C C56 2 0.2291 0.1689 0.2667 1.0
C C57 2 0.2304 0.4176 0.9708 1.0
C C58 2 0.2616 0.6906 0.2797 1.0
C C59 2 0.2737 0.9073 0.9658 1.0
C C60 2 0.2937 0.8134 0.8838 1.0
C C61 2 0.2988 0.2401 0.8919 1.0
C C62 2 0.3304 0.4353 0.0516 1.0
C C63 2 0.3321 0.7647 0.2474 1.0
C C64 2 0.3336 0.7542 0.6985 1.0
C C65 2 0.3482 0.0612 0.8131 1.0
C C66 2 0.3614 0.5544 0.3151 1.0
C C67 2 0.3627 0.6583 0.3412 1.0
C C68 2 0.3969 0.2569 0.9733 1.0
C C69 2 0.3988 0.8088 0.8026 1.0
C C70 2 0.4124 0.3543 0.0522 1.0
C C71 2 0.4403 0.3107 0.5267 1.0
C C72 2 0.4426 0.4143 0.5554 1.0
C C73 2 0.4445 0.1029 0.4676 1.0
C C74 2 0.4579 0.5175 0.3660 1.0
C C75 2 0.4622 0.7267 0.4225 1.0
N N76 2 0.0335 0.6536 0.1771 1.0
N N77 2 0.1169 0.6439 0.2514 1.0
N N78 2 0.3733 0.1291 0.2448 1.0
N N79 2 0.4601 0.1404 0.1720 1.0
O O80 2 0.0544 0.3067 0.4325 1.0
O O81 2 0.2406 0.6360 0.7984 1.0
O O82 2 0.2731 0.1465 0.8118 1.0
O O83 2 0.4546 0.8281 0.4489 1.0
]
|
[0.23,0.198,0.194,0.228,0.257,0.26,0.15,0.278,0.359,0.279,0.359,0.285,0.188,0.361,0.261,0.225,0.258,0.278,0.279,0.231,1.0,0.986,0.958,0.957,0.789,0.785,0.748,0.686,0.596,0.575,0.558,0.505,0.486,0.48,0.467,0.444,0.425,0.402,0.393,0.387]
|
COD
|
2230780
|
C11H13ClN2O
|
data_[H104C88N16Cl8O8]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [9.4498]
_cell_length_b [10.8560]
_cell_length_c [21.9300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C11N2ClO]
_chemical_formula_sum '[H104 C88 N16 Cl8 O8]'
_cell_volume [2249.7335]
_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 0.0127 0.1027 0.6561 1.0
H H1 8 0.0367 0.5390 0.1690 1.0
H H2 8 0.0457 0.5687 0.9434 1.0
H H3 8 0.0507 0.0963 0.1660 1.0
H H4 8 0.0653 0.6327 0.7570 1.0
H H5 8 0.0677 0.5367 0.0659 1.0
H H6 8 0.0850 0.6230 0.6383 1.0
H H7 8 0.1019 0.1822 0.4169 1.0
H H8 8 0.1460 0.1990 0.2490 1.0
H H9 8 0.1747 0.1021 0.4681 1.0
H H10 8 0.1790 0.5091 0.4012 1.0
H H11 8 0.1798 0.7257 0.5552 1.0
H H12 8 0.2023 0.6319 0.3638 1.0
C C13 8 0.0216 0.5203 0.8525 1.0
C C14 8 0.0229 0.0051 0.4204 1.0
C C15 8 0.1228 0.1535 0.1605 1.0
C C16 8 0.1376 0.1009 0.4269 1.0
C C17 8 0.1591 0.6782 0.6438 1.0
C C18 8 0.1746 0.1782 0.1029 1.0
C C19 8 0.1798 0.2152 0.2100 1.0
C C20 8 0.2127 0.6987 0.7017 1.0
C C21 8 0.2155 0.7396 0.5941 1.0
C C22 8 0.2397 0.5700 0.7918 1.0
C C23 8 0.2492 0.5611 0.3817 1.0
N N24 8 0.1555 0.6331 0.7517 1.0
N N25 8 0.1711 0.5074 0.8358 1.0
Cl Cl26 8 0.1025 0.1030 0.0399 1.0
O O27 8 0.1297 0.0689 0.7884 1.0
]
|
[0.226,0.228,0.209,0.486,0.296,0.346,0.232,0.227,0.265,0.349,0.569,0.277,0.506,0.423,0.228,0.535,0.181,0.277,0.471,0.368,1.0,0.838,0.38,0.294,0.291,0.28,0.275,0.264,0.251,0.247,0.216,0.196,0.19,0.19,0.189,0.184,0.178,0.175,0.174,0.164]
|
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