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
|
2213880
|
C18H20Br2O6
|
data_[H80C72Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0120]
_cell_length_b [26.8500]
_cell_length_c [7.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9BrO3]
_chemical_formula_sum '[H80 C72 Br8 O24]'
_cell_volume [1853.8035]
_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 0.0191 0.1366 0.8323 1.0
H H1 4 0.0201 0.1929 0.1358 1.0
H H2 4 0.0448 0.5983 0.5345 1.0
H H3 4 0.0612 0.6491 0.2804 1.0
H H4 4 0.1105 0.5820 0.8807 1.0
H H5 4 0.1136 0.7329 0.1761 1.0
H H6 4 0.1378 0.0033 0.0159 1.0
H H7 4 0.1881 0.7431 0.3965 1.0
H H8 4 0.1968 0.6328 0.8974 1.0
H H9 4 0.2599 0.5747 0.4379 1.0
H H10 4 0.2715 0.1931 0.0954 1.0
H H11 4 0.2787 0.6093 0.2591 1.0
H H12 4 0.2805 0.0181 0.7974 1.0
H H13 4 0.3116 0.1173 0.3514 1.0
H H14 4 0.3287 0.7118 0.7416 1.0
H H15 4 0.3592 0.5473 0.9903 1.0
H H16 4 0.4121 0.6028 0.9628 1.0
H H17 4 0.4244 0.0430 0.5933 1.0
H H18 4 0.4565 0.1725 0.6998 1.0
H H19 4 0.4649 0.5197 0.7330 1.0
C C20 4 0.0668 0.6249 0.6332 1.0
C C21 4 0.0713 0.6787 0.3660 1.0
C C22 4 0.1603 0.6051 0.8096 1.0
C C23 4 0.1622 0.7169 0.2968 1.0
C C24 4 0.2026 0.0295 0.0394 1.0
C C25 4 0.2113 0.0587 0.2021 1.0
C C26 4 0.2878 0.0382 0.9100 1.0
C C27 4 0.3062 0.0972 0.2389 1.0
C C28 4 0.3470 0.2359 0.6409 1.0
C C29 4 0.3525 0.2123 0.1283 1.0
C C30 4 0.3826 0.5712 0.8947 1.0
C C31 4 0.3843 0.0765 0.9431 1.0
C C32 4 0.3927 0.1062 0.1106 1.0
C C33 4 0.4023 0.7181 0.2906 1.0
C C34 4 0.4095 0.7310 0.7754 1.0
C C35 4 0.4628 0.2076 0.6897 1.0
C C36 4 0.4782 0.1896 0.1646 1.0
C C37 4 0.4949 0.5507 0.8052 1.0
Br Br38 4 0.0974 0.0456 0.3806 1.0
Br Br39 4 0.1750 0.2033 0.5917 1.0
O O40 4 0.1337 0.6651 0.5582 1.0
O O41 4 0.2611 0.5766 0.3225 1.0
O O42 4 0.2679 0.5798 0.7462 1.0
O O43 4 0.2823 0.6915 0.2617 1.0
O O44 4 0.4725 0.0882 0.8243 1.0
O O45 4 0.4996 0.1394 0.1514 1.0
]
|
[0.864,0.461,0.613,0.595,0.235,0.463,0.984,0.811,0.124,0.312,0.393,0.649,0.871,0.435,0.506,0.639,0.386,0.422,0.174,0.32,1.0,0.868,0.806,0.742,0.733,0.633,0.603,0.571,0.522,0.47,0.441,0.431,0.427,0.417,0.417,0.415,0.391,0.377,0.37,0.343]
|
COD
|
2226333
|
C14H18N2O3S
|
data_[H72C56S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3425]
_cell_length_b [11.2963]
_cell_length_c [12.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C14SN2O3]
_chemical_formula_sum '[H72 C56 S4 N8 O12]'
_cell_volume [1437.0250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0097 0.7192 0.8729 1.0
H H1 4 0.0479 0.6422 0.5867 1.0
H H2 4 0.0893 0.1812 0.1116 1.0
H H3 4 0.1003 0.5412 0.4419 1.0
H H4 4 0.1111 0.5241 0.2711 1.0
H H5 4 0.1158 0.0555 0.5682 1.0
H H6 4 0.1437 0.7489 0.0758 1.0
H H7 4 0.1814 0.5873 0.7740 1.0
H H8 4 0.1995 0.6492 0.4334 1.0
H H9 4 0.2409 0.5115 0.6291 1.0
H H10 4 0.2628 0.7016 0.7746 1.0
H H11 4 0.3317 0.5309 0.1983 1.0
H H12 4 0.3342 0.2363 0.1852 1.0
H H13 4 0.3376 0.5595 0.0208 1.0
H H14 4 0.3394 0.6256 0.6315 1.0
H H15 4 0.3452 0.5787 0.8118 1.0
H H16 4 0.4772 0.1722 0.5069 1.0
H H17 4 0.4889 0.6238 0.3442 1.0
C C18 4 0.0044 0.1928 0.1334 1.0
C C19 4 0.0297 0.1513 0.2481 1.0
C C20 4 0.0969 0.1077 0.4265 1.0
C C21 4 0.1145 0.6296 0.4475 1.0
C C22 4 0.1255 0.1821 0.3470 1.0
C C23 4 0.1311 0.6632 0.5654 1.0
C C24 4 0.2498 0.5992 0.6448 1.0
C C25 4 0.2577 0.6185 0.7636 1.0
C C26 4 0.3923 0.2117 0.3491 1.0
C C27 4 0.4002 0.5784 0.1839 1.0
C C28 4 0.4009 0.1998 0.2438 1.0
C C29 4 0.4083 0.5941 0.0789 1.0
C C30 4 0.4869 0.1605 0.4384 1.0
C C31 4 0.4943 0.6317 0.2720 1.0
S S32 4 0.2525 0.2132 0.8692 1.0
N N33 4 0.0078 0.5371 0.1190 1.0
N N34 4 0.0465 0.5667 0.2270 1.0
O O35 4 0.1616 0.1056 0.5322 1.0
O O36 4 0.2102 0.1256 0.7835 1.0
O O37 4 0.2866 0.1747 0.9805 1.0
]
|
[0.26,0.182,0.352,0.392,0.132,0.486,0.281,0.598,0.276,0.174,0.337,0.926,0.483,0.331,0.238,0.535,0.487,0.492,0.859,0.437,1.0,0.244,0.2,0.181,0.133,0.119,0.117,0.111,0.103,0.102,0.101,0.098,0.097,0.083,0.082,0.081,0.081,0.079,0.079,0.078]
|
COD
|
2227851
|
C25H20N4
|
data_[H80C100N16]
loop_
_atom_type_symbol
_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 [Pca2_1]
_cell_length_a [11.4213]
_cell_length_b [4.6181]
_cell_length_c [37.3048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H20C25N4]
_chemical_formula_sum '[H80 C100 N16]'
_cell_volume [1967.6307]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.7826 0.8153 1.0
H H1 4 0.0067 0.9449 0.0406 1.0
H H2 4 0.0240 0.4771 0.9609 1.0
H H3 4 0.0422 0.9908 0.2621 1.0
H H4 4 0.0486 0.9630 0.3786 1.0
H H5 4 0.0504 0.5825 0.5954 1.0
H H6 4 0.0759 0.6231 0.8937 1.0
H H7 4 0.0938 0.3125 0.8426 1.0
H H8 4 0.0973 0.0725 0.2015 1.0
H H9 4 0.1003 0.3257 0.6461 1.0
H H10 4 0.1270 0.6491 0.3374 1.0
H H11 4 0.1391 0.4263 0.0759 1.0
H H12 4 0.1521 0.9497 0.9339 1.0
H H13 4 0.1874 0.9615 0.5486 1.0
H H14 4 0.2202 0.2439 0.8287 1.0
H H15 4 0.2211 0.6316 0.0110 1.0
H H16 4 0.2262 0.6004 0.7156 1.0
H H17 4 0.2302 0.2849 0.9604 1.0
H H18 4 0.2322 0.9130 0.1553 1.0
H H19 4 0.2353 0.3656 0.2686 1.0
C C20 4 0.0058 0.5226 0.1079 1.0
C C21 4 0.0193 0.6096 0.4791 1.0
C C22 4 0.0200 0.8798 0.7632 1.0
C C23 4 0.0234 0.3259 0.6379 1.0
C C24 4 0.0294 0.9221 0.5255 1.0
C C25 4 0.0355 0.9921 0.1887 1.0
C C26 4 0.0453 0.7423 0.7952 1.0
C C27 4 0.0619 0.8282 0.1562 1.0
C C28 4 0.0861 0.8275 0.7329 1.0
C C29 4 0.1200 0.5285 0.0966 1.0
C C30 4 0.1252 0.8988 0.3814 1.0
C C31 4 0.1358 0.5338 0.4819 1.0
C C32 4 0.1364 0.5460 0.7979 1.0
C C33 4 0.1457 0.8681 0.5305 1.0
C C34 4 0.1512 0.6942 0.8902 1.0
C C35 4 0.1647 0.3988 0.8331 1.0
C C36 4 0.1720 0.7078 0.3568 1.0
C C37 4 0.1740 0.8148 0.1428 1.0
C C38 4 0.1793 0.6355 0.7355 1.0
C C39 4 0.1904 0.3248 0.4578 1.0
C C40 4 0.1904 0.9962 0.4103 1.0
C C41 4 0.1971 0.8895 0.9145 1.0
C C42 4 0.1996 0.6715 0.5082 1.0
C C43 4 0.2028 0.4961 0.7675 1.0
C C44 4 0.2152 0.6020 0.8607 1.0
N N45 4 0.0359 0.2043 0.0001 1.0
N N46 4 0.0674 0.9705 0.7000 1.0
N N47 4 0.1337 0.1963 0.4334 1.0
N N48 4 0.2055 0.6713 0.1133 1.0
]
|
[0.228,0.18,0.266,0.211,0.23,0.436,0.136,0.314,0.244,0.442,0.689,0.456,0.446,0.447,0.529,0.935,0.454,0.413,0.472,0.463,1.0,0.858,0.734,0.694,0.672,0.616,0.562,0.437,0.413,0.267,0.246,0.236,0.221,0.219,0.203,0.194,0.185,0.183,0.183,0.168]
|
COD
|
2211067
|
C14H48Mo8N10O33
|
data_[Mo8H48C14N10O33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.5936]
_cell_length_b [10.5893]
_cell_length_c [10.8918]
_cell_angle_alpha [79.1507]
_cell_angle_beta [85.8548]
_cell_angle_gamma [71.4513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo8H48C14N10O33]
_chemical_formula_sum '[Mo8 H48 C14 N10 O33]'
_cell_volume [1030.1724]
_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
[
Mo Mo0 2 0.0862 0.0428 0.6305 1.0
Mo Mo1 2 0.2829 0.2251 0.3546 1.0
Mo Mo2 2 0.3952 0.9046 0.4724 1.0
Mo Mo3 2 0.4056 0.8791 0.7912 1.0
H H4 2 0.0391 0.6103 0.7808 1.0
H H5 2 0.0500 0.3939 0.9012 1.0
H H6 2 0.0546 0.8251 0.9499 1.0
H H7 2 0.0770 0.1472 0.9824 1.0
H H8 2 0.0893 0.6178 0.5451 1.0
H H9 2 0.0960 0.4057 0.6820 1.0
H H10 2 0.1628 0.6750 0.7932 1.0
H H11 2 0.1729 0.7362 0.2282 1.0
H H12 2 0.1786 0.3185 0.9956 1.0
H H13 2 0.1925 0.7004 0.5669 1.0
H H14 2 0.1949 0.7461 0.1221 1.0
H H15 2 0.2182 0.0168 0.1569 1.0
H H16 2 0.2230 0.2256 0.8184 1.0
H H17 2 0.2495 0.5020 0.4415 1.0
H H18 2 0.2546 0.3411 0.6295 1.0
H H19 2 0.2844 0.6262 0.4082 1.0
H H20 2 0.3293 0.9811 0.0690 1.0
H H21 2 0.3618 0.5588 0.9308 1.0
H H22 2 0.3680 0.4187 0.0134 1.0
H H23 2 0.4175 0.5741 0.7123 1.0
H H24 2 0.4267 0.2192 0.9171 1.0
H H25 2 0.4552 0.4456 0.6485 1.0
H H26 2 0.4576 0.2304 0.7725 1.0
H H27 2 0.4714 0.6142 0.1506 1.0
C C28 2 0.1434 0.5904 0.7939 1.0
C C29 2 0.1539 0.3756 0.9145 1.0
C C30 2 0.1893 0.6105 0.5635 1.0
C C31 2 0.2000 0.3877 0.6950 1.0
C C32 2 0.3413 0.4746 0.9320 1.0
C C33 2 0.3961 0.4903 0.7133 1.0
C C34 2 0.3996 0.2772 0.8366 1.0
N N35 2 0.1842 0.5032 0.9126 1.0
N N36 2 0.2323 0.5205 0.6886 1.0
N N37 2 0.2414 0.3038 0.8152 1.0
N N38 2 0.2825 0.5595 0.4701 1.0
N N39 2 0.4315 0.4041 0.8339 1.0
O O40 2 0.0091 0.7928 0.3633 1.0
O O41 2 0.0159 0.8369 0.0204 1.0
O O42 2 0.0210 0.9520 0.7533 1.0
O O43 2 0.1749 0.3800 0.3865 1.0
O O44 2 0.1964 0.1997 0.2350 1.0
O O45 2 0.2368 0.0983 0.4860 1.0
O O46 2 0.2416 0.6897 0.1836 1.0
O O47 2 0.2422 0.9820 0.0902 1.0
O O48 2 0.2453 0.0585 0.7464 1.0
O O49 2 0.2916 0.8713 0.6259 1.0
O O50 2 0.3054 0.8652 0.3640 1.0
O O51 2 0.3057 0.7964 0.8914 1.0
O O52 2 0.4416 0.2712 0.2489 1.0
O O53 2 0.4442 0.2336 0.5024 1.0
O O54 2 0.4772 0.0365 0.3752 1.0
O O55 2 0.4875 0.9456 0.8862 1.0
O O56 1 0.0000 0.0000 0.5000 1.0
]
|
[0.503,0.426,0.488,0.339,0.469,0.342,0.518,0.293,0.231,0.265,0.311,0.458,0.426,0.332,0.3,0.286,0.689,0.532,0.123,0.099,1.0,0.728,0.648,0.543,0.536,0.531,0.528,0.507,0.487,0.477,0.475,0.461,0.452,0.435,0.409,0.394,0.38,0.379,0.376,0.362]
|
COD
|
2226615
|
C49H38Cl2N4Zn
|
data_[Zn2H76C98N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3490]
_cell_length_b [8.5273]
_cell_length_c [15.6370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH38C49(N2Cl)2]
_chemical_formula_sum '[Zn2 H76 C98 N8 Cl4]'
_cell_volume [1906.0494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0352 0.0697 0.5615 0.5
H H2 4 0.0378 0.0260 0.1261 1.0
H H3 4 0.0626 0.5665 0.7887 1.0
H H4 4 0.0987 0.5420 0.9859 0.5
H H5 4 0.1053 0.1049 0.7165 1.0
H H6 4 0.1120 0.0469 0.9273 1.0
H H7 4 0.1133 0.2336 0.2688 1.0
H H8 4 0.1464 0.2423 0.1738 1.0
H H9 4 0.1622 0.6288 0.5625 1.0
H H10 4 0.2122 0.6346 0.8455 1.0
H H11 4 0.2384 0.5474 0.7039 1.0
H H12 4 0.2498 0.1989 0.5422 1.0
H H13 4 0.2615 0.2215 0.8995 1.0
H H14 4 0.2649 0.6380 0.2428 1.0
H H15 4 0.2679 0.0167 0.5617 1.0
H H16 4 0.3156 0.2485 0.2641 1.0
H H17 4 0.3489 0.1420 0.5863 1.0
H H18 4 0.4139 0.5964 0.9857 1.0
H H19 4 0.4163 0.6145 0.1784 1.0
H H20 4 0.4678 0.6279 0.8504 1.0
C C21 4 0.0034 0.2362 0.1753 1.0
C C22 4 0.0132 0.5947 0.3669 1.0
C C23 4 0.0459 0.5003 0.0120 0.5
C C24 4 0.0723 0.6643 0.8172 1.0
C C25 4 0.1006 0.2193 0.7118 1.0
C C26 4 0.1025 0.5513 0.3992 1.0
C C27 4 0.1619 0.7055 0.8504 1.0
C C28 4 0.1787 0.6502 0.3910 1.0
C C29 4 0.2248 0.5933 0.5740 1.0
C C30 4 0.2666 0.5501 0.6512 1.0
C C31 4 0.2757 0.6038 0.4237 1.0
C C32 4 0.2932 0.5754 0.5122 1.0
C C33 4 0.2965 0.1148 0.5444 1.0
C C34 4 0.3035 0.1956 0.3899 1.0
C C35 4 0.3240 0.6157 0.2725 1.0
C C36 4 0.3318 0.0946 0.4569 1.0
C C37 4 0.3356 0.1775 0.3088 1.0
C C38 4 0.3426 0.5909 0.3636 1.0
C C39 4 0.3618 0.5088 0.6389 1.0
C C40 4 0.3935 0.5260 0.9408 1.0
C C41 4 0.3967 0.0564 0.2927 1.0
C C42 4 0.4064 0.6012 0.2372 1.0
C C43 4 0.4257 0.5450 0.8599 1.0
C C44 4 0.4291 0.0358 0.2047 1.0
C C45 4 0.4762 0.5618 0.3056 1.0
N N46 4 0.3766 0.5259 0.5532 1.0
N N47 4 0.4356 0.5556 0.3825 1.0
Cl Cl48 4 0.0029 0.6354 0.0566 1.0
]
|
[0.18,0.137,0.194,0.349,0.222,0.489,0.151,0.293,0.357,0.384,0.237,0.322,0.195,0.743,0.156,0.336,0.452,0.097,0.352,0.585,1.0,0.936,0.847,0.498,0.409,0.377,0.364,0.363,0.329,0.327,0.325,0.3,0.298,0.293,0.273,0.27,0.268,0.267,0.264,0.26]
|
COD
|
2226253
|
C17H18Br2
|
data_[H72C68Br8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0110]
_cell_length_b [14.0650]
_cell_length_c [14.7201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C17Br2]
_chemical_formula_sum '[H72 C68 Br8]'
_cell_volume [1564.8393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0300 0.7211 0.6024 1.0
H H1 4 0.0565 0.0039 0.9101 1.0
H H2 4 0.1323 0.6312 0.6019 1.0
H H3 4 0.1351 0.1150 0.6279 1.0
H H4 4 0.1363 0.7255 0.5465 1.0
H H5 4 0.1436 0.0912 0.8904 1.0
H H6 4 0.1479 0.6784 0.3517 1.0
H H7 4 0.2402 0.2391 0.8279 1.0
H H8 4 0.2580 0.0016 0.9522 1.0
H H9 4 0.2860 0.5515 0.8585 1.0
H H10 4 0.3388 0.5789 0.1608 1.0
H H11 4 0.3586 0.1744 0.3960 1.0
H H12 4 0.4181 0.5563 0.5840 1.0
H H13 4 0.4198 0.5111 0.3451 1.0
H H14 4 0.4247 0.6092 0.0969 1.0
H H15 4 0.4404 0.2419 0.8668 1.0
H H16 4 0.4474 0.5049 0.1401 1.0
H H17 4 0.4813 0.0594 0.7894 1.0
C C18 4 0.0158 0.2300 0.6404 1.0
C C19 4 0.0415 0.1346 0.6332 1.0
C C20 4 0.0650 0.6859 0.5612 1.0
C C21 4 0.0693 0.5682 0.8663 1.0
C C22 4 0.0983 0.1539 0.0448 1.0
C C23 4 0.1265 0.7427 0.3545 1.0
C C24 4 0.1372 0.1982 0.1411 1.0
C C25 4 0.1622 0.0413 0.9401 1.0
C C26 4 0.2065 0.0839 0.0454 1.0
C C27 4 0.2109 0.5964 0.8593 1.0
C C28 4 0.2371 0.6909 0.8537 1.0
C C29 4 0.2880 0.1700 0.2391 1.0
C C30 4 0.3362 0.2204 0.3418 1.0
C C31 4 0.3582 0.0553 0.1454 1.0
C C32 4 0.3961 0.0992 0.2412 1.0
C C33 4 0.4389 0.5705 0.1548 1.0
C C34 4 0.4797 0.5189 0.6491 1.0
Br Br35 4 0.0322 0.0623 0.3770 1.0
Br Br36 4 0.4303 0.7308 0.8468 1.0
]
|
[0.281,0.34,0.261,0.283,0.261,0.237,0.278,0.292,0.388,0.272,0.191,0.434,0.489,0.161,0.225,0.198,0.446,0.485,0.387,0.569,1.0,0.555,0.439,0.43,0.421,0.361,0.348,0.277,0.252,0.215,0.201,0.195,0.194,0.193,0.19,0.186,0.178,0.177,0.173,0.162]
|
COD
|
2022169
|
C13H22ClNO2
|
data_[H44C26N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0226]
_cell_length_b [7.9585]
_cell_length_c [12.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22C13NClO2]
_chemical_formula_sum '[H44 C26 N2 Cl2 O4]'
_cell_volume [679.9203]
_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 0.0023 0.9610 0.4584 1.0
H H1 2 0.0080 0.8255 0.5536 1.0
H H2 2 0.0593 0.0180 0.5846 1.0
H H3 2 0.0623 0.5582 0.2460 1.0
H H4 2 0.0751 0.9189 0.0345 1.0
H H5 2 0.1398 0.7198 0.9106 1.0
H H6 2 0.1751 0.1967 0.0252 1.0
H H7 2 0.2218 0.6912 0.3088 1.0
H H8 2 0.2452 0.4038 0.8414 1.0
H H9 2 0.2480 0.3410 0.3404 1.0
H H10 2 0.2484 0.6552 0.7444 1.0
H H11 2 0.2681 0.5961 0.4963 1.0
H H12 2 0.2695 0.6469 0.1299 1.0
H H13 2 0.2917 0.4482 0.1525 1.0
H H14 2 0.3297 0.2430 0.5399 1.0
H H15 2 0.3481 0.7982 0.6860 1.0
H H16 2 0.3630 0.9370 0.4170 1.0
H H17 2 0.3754 0.3910 0.6292 1.0
H H18 2 0.3948 0.4007 0.9596 1.0
H H19 2 0.4090 0.4510 0.3720 1.0
H H20 2 0.4702 0.3556 0.8520 1.0
H H21 2 0.4765 0.6964 0.7882 1.0
C C22 2 0.0229 0.4423 0.4688 1.0
C C23 2 0.1453 0.9505 0.9815 1.0
C C24 2 0.1873 0.8313 0.9091 1.0
C C25 2 0.2040 0.5770 0.2767 1.0
C C26 2 0.2062 0.1157 0.9762 1.0
C C27 2 0.2374 0.4769 0.4732 1.0
C C28 2 0.2986 0.8737 0.8340 1.0
C C29 2 0.3121 0.1648 0.9000 1.0
C C30 2 0.3142 0.5605 0.1872 1.0
C C31 2 0.3472 0.7446 0.7563 1.0
C C32 2 0.3597 0.3472 0.8871 1.0
C C33 2 0.3627 0.0403 0.8334 1.0
C C34 2 0.3756 0.3606 0.5525 1.0
N N35 2 0.2823 0.4492 0.3629 1.0
Cl Cl36 2 0.1726 0.0825 0.2828 1.0
O O37 2 0.4307 0.8745 0.4635 1.0
O O38 2 0.4809 0.0831 0.7616 1.0
]
|
[0.241,0.312,0.297,0.32,0.309,0.309,0.297,0.22,0.22,0.29,0.444,0.281,0.281,0.444,0.604,0.248,0.248,0.604,0.19,0.333,1.0,0.834,0.738,0.713,0.712,0.681,0.658,0.564,0.549,0.485,0.436,0.431,0.424,0.415,0.399,0.391,0.385,0.384,0.372,0.347]
|
COD
|
2225311
|
C31H50O
|
data_[H200C124O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7207]
_cell_length_b [19.4804]
_cell_length_c [20.5035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H50C31O]
_chemical_formula_sum '[H200 C124 O4]'
_cell_volume [2684.3577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.9505 0.0442 1.0
H H1 4 0.0032 0.6090 0.0039 1.0
H H2 4 0.0055 0.7821 0.7280 1.0
H H3 4 0.0096 0.7292 0.9117 1.0
H H4 4 0.0114 0.8143 0.0927 1.0
H H5 4 0.0116 0.0078 0.9886 1.0
H H6 4 0.0124 0.6432 0.3150 1.0
H H7 4 0.0159 0.7082 0.0530 1.0
H H8 4 0.0197 0.1115 0.3850 1.0
H H9 4 0.0211 0.7527 0.1900 1.0
H H10 4 0.0215 0.4677 0.6234 1.0
H H11 4 0.0222 0.7854 0.2924 1.0
H H12 4 0.0262 0.6352 0.5229 1.0
H H13 4 0.0329 0.4772 0.2528 1.0
H H14 4 0.0379 0.5475 0.9534 1.0
H H15 4 0.0464 0.3608 0.5305 1.0
H H16 4 0.0509 0.6493 0.1803 1.0
H H17 4 0.0609 0.3955 0.7093 1.0
H H18 4 0.0754 0.4006 0.3426 1.0
H H19 4 0.0784 0.0436 0.1275 1.0
H H20 4 0.0817 0.1259 0.7078 1.0
H H21 4 0.0845 0.1665 0.8159 1.0
H H22 4 0.0869 0.8136 0.4236 1.0
H H23 4 0.0908 0.6902 0.4690 1.0
H H24 4 0.0916 0.3663 0.0636 1.0
H H25 4 0.1059 0.8428 0.5503 1.0
H H26 4 0.1143 0.9617 0.3995 1.0
H H27 4 0.1183 0.1979 0.9944 1.0
H H28 4 0.1271 0.2999 0.1081 1.0
H H29 4 0.1278 0.9008 0.6083 1.0
H H30 4 0.1449 0.7965 0.9172 1.0
H H31 4 0.1525 0.8641 0.8107 1.0
H H32 4 0.1544 0.5790 0.1583 1.0
H H33 4 0.1559 0.9222 0.9064 1.0
H H34 4 0.1614 0.6173 0.9461 1.0
H H35 4 0.1674 0.7466 0.8556 1.0
H H36 4 0.1867 0.3471 0.2961 1.0
H H37 4 0.1932 0.2284 0.8530 1.0
H H38 4 0.1955 0.5907 0.3147 1.0
H H39 4 0.1975 0.6554 0.3628 1.0
H H40 4 0.2018 0.5229 0.0525 1.0
H H41 4 0.2018 0.0876 0.8830 1.0
H H42 4 0.2106 0.9624 0.3281 1.0
H H43 4 0.2124 0.0627 0.7332 1.0
H H44 4 0.2225 0.0851 0.6582 1.0
H H45 4 0.2283 0.7311 0.0256 1.0
H H46 4 0.2354 0.5386 0.7643 1.0
H H47 4 0.2450 0.4871 0.9027 1.0
H H48 4 0.2485 0.8210 0.0921 1.0
H H49 4 0.2488 0.5697 0.4589 1.0
C C50 4 0.0101 0.5775 0.3949 1.0
C C51 4 0.0160 0.8738 0.8264 1.0
C C52 4 0.0200 0.9204 0.8880 1.0
C C53 4 0.0217 0.1651 0.0121 1.0
C C54 4 0.0304 0.8764 0.3439 1.0
C C55 4 0.0309 0.3353 0.0956 1.0
C C56 4 0.0734 0.7662 0.8871 1.0
C C57 4 0.0797 0.4839 0.4811 1.0
C C58 4 0.0810 0.3824 0.2976 1.0
C C59 4 0.0865 0.3078 0.6496 1.0
C C60 4 0.0948 0.6219 0.1429 1.0
C C61 4 0.1023 0.5850 0.9772 1.0
C C62 4 0.1042 0.2539 0.7605 1.0
C C63 4 0.1132 0.6206 0.3421 1.0
C C64 4 0.1151 0.8255 0.2915 1.0
C C65 4 0.1188 0.1227 0.0637 1.0
C C66 4 0.1189 0.8488 0.2189 1.0
C C67 4 0.1276 0.3885 0.5617 1.0
C C68 4 0.1360 0.4410 0.2510 1.0
C C69 4 0.1365 0.7908 0.1048 1.0
C C70 4 0.1405 0.7811 0.1791 1.0
C C71 4 0.1516 0.7225 0.0660 1.0
C C72 4 0.1518 0.4134 0.1830 1.0
C C73 4 0.1663 0.5369 0.4338 1.0
C C74 4 0.1768 0.9335 0.3656 1.0
C C75 4 0.1798 0.2607 0.7009 1.0
C C76 4 0.1812 0.2045 0.8105 1.0
C C77 4 0.1863 0.8732 0.5752 1.0
C C78 4 0.2087 0.1017 0.7031 1.0
C C79 4 0.2346 0.4441 0.5214 1.0
C C80 4 0.2496 0.3371 0.6035 1.0
O O81 4 0.1958 0.5803 0.6512 1.0
]
|
[0.202,0.305,0.285,0.202,0.209,0.294,0.182,0.175,0.192,0.316,0.232,0.154,0.487,0.178,0.139,0.42,0.184,0.404,0.292,0.415,1.0,0.589,0.583,0.449,0.435,0.434,0.399,0.371,0.37,0.349,0.337,0.322,0.314,0.31,0.308,0.3,0.297,0.296,0.281,0.276]
|
COD
|
2241026
|
C6H16Cl2HgN4S2
|
data_[Hg4H64C24S8N16Cl8]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1434]
_cell_length_b [8.9971]
_cell_length_c [12.6596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH16C6S2(N2Cl)2]
_chemical_formula_sum '[Hg4 H64 C24 S8 N16 Cl8]'
_cell_volume [1424.1222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.1225 0.2500 1.0
H H1 8 0.0412 0.2090 0.4794 1.0
H H2 8 0.0619 0.3500 0.6228 1.0
H H3 8 0.1048 0.4629 0.8509 1.0
H H4 8 0.1181 0.2130 0.6934 1.0
H H5 8 0.1572 0.4529 0.9800 1.0
H H6 8 0.1854 0.3268 0.6487 1.0
H H7 8 0.1978 0.3499 0.9015 1.0
H H8 8 0.2332 0.3894 0.3446 1.0
C C9 8 0.1176 0.2774 0.6328 1.0
C C10 8 0.1626 0.0869 0.5176 1.0
C C11 8 0.1704 0.4467 0.9096 1.0
S S12 8 0.1315 0.0178 0.8970 1.0
N N13 8 0.0986 0.1911 0.5330 1.0
N N14 8 0.2475 0.4417 0.4042 1.0
Cl Cl15 8 0.1061 0.3006 0.1662 1.0
]
|
[0.389,0.521,0.29,0.453,0.549,0.713,0.342,0.248,0.8,0.333,0.621,0.555,0.234,0.598,0.477,0.656,0.85,0.721,0.516,0.598,1.0,0.843,0.811,0.78,0.773,0.663,0.646,0.619,0.604,0.571,0.567,0.564,0.511,0.511,0.5,0.489,0.487,0.474,0.474,0.471]
|
COD
|
2241970
|
C6H16CrN2O4
|
data_[Cr8H128C48N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.3730]
_cell_length_b [22.9990]
_cell_length_c [9.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CrH16C6(NO2)2]
_chemical_formula_sum '[Cr8 H128 C48 N16 O32]'
_cell_volume [1908.3749]
_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
[
Cr Cr0 8 0.2073 0.0694 0.0509 1.0
H H1 8 0.0158 0.0537 0.6444 1.0
H H2 8 0.0232 0.2299 0.4430 1.0
H H3 8 0.0437 0.2408 0.1665 1.0
H H4 8 0.0523 0.6634 0.8525 1.0
H H5 8 0.0553 0.1682 0.7807 1.0
H H6 8 0.0573 0.1177 0.4413 1.0
H H7 8 0.0951 0.0672 0.7749 1.0
H H8 8 0.1315 0.5765 0.4575 1.0
H H9 8 0.1569 0.6863 0.4600 1.0
H H10 8 0.1808 0.2310 0.9570 1.0
H H11 8 0.1844 0.0361 0.6673 1.0
H H12 8 0.2151 0.5835 0.3262 1.0
H H13 8 0.2240 0.2362 0.6754 1.0
H H14 8 0.2241 0.6279 0.6622 1.0
H H15 8 0.2242 0.0412 0.4273 1.0
H H16 8 0.2312 0.1829 0.3293 1.0
C C17 8 0.0579 0.1694 0.6808 1.0
C C18 8 0.1180 0.2286 0.6347 1.0
C C19 8 0.1313 0.2316 0.4833 1.0
C C20 8 0.1651 0.1207 0.6285 1.0
C C21 8 0.1687 0.1227 0.4758 1.0
C C22 8 0.2314 0.1816 0.4292 1.0
N N23 8 0.1097 0.0639 0.6842 1.0
N N24 8 0.2284 0.5765 0.4159 1.0
O O25 8 0.0597 0.0980 0.9610 1.0
O O26 8 0.1359 0.0205 0.1549 1.0
O O27 8 0.1648 0.5368 0.9468 1.0
O O28 8 0.1998 0.6189 0.1384 1.0
]
|
[0.199,0.258,0.231,0.203,0.351,0.31,0.572,0.367,0.837,0.42,0.256,0.771,0.613,0.751,0.849,0.443,0.935,0.247,0.574,0.469,1.0,0.691,0.602,0.45,0.348,0.286,0.265,0.26,0.235,0.222,0.216,0.206,0.185,0.184,0.182,0.174,0.172,0.162,0.16,0.157]
|
COD
|
2228864
|
C24H15EuN6O6
|
data_[Eu4H60C96N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [23.2110]
_cell_length_b [12.4312]
_cell_length_c [8.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [EuH15C24(NO)6]
_chemical_formula_sum '[Eu4 H60 C96 N24 O24]'
_cell_volume [2233.0545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.3850 0.4959 0.1526 1.0
H H1 4 0.0029 0.2993 0.3920 1.0
H H2 4 0.0219 0.1689 0.8161 1.0
H H3 4 0.0869 0.4398 0.9695 1.0
H H4 4 0.0902 0.0525 0.3027 1.0
H H5 4 0.1166 0.2396 0.6904 1.0
H H6 4 0.1882 0.0749 0.2940 1.0
H H7 4 0.1914 0.4432 0.0285 1.0
H H8 4 0.2161 0.3283 0.5074 1.0
H H9 4 0.2226 0.2391 0.8033 1.0
H H10 4 0.2722 0.0668 0.5834 1.0
H H11 4 0.3021 0.1508 0.1742 1.0
H H12 4 0.3056 0.2382 0.6690 1.0
H H13 4 0.3834 0.2360 0.3760 1.0
H H14 4 0.4418 0.1234 0.0697 1.0
H H15 4 0.4976 0.1229 0.6264 1.0
C C16 4 0.0362 0.3185 0.3580 1.0
C C17 4 0.0465 0.1076 0.0592 1.0
C C18 4 0.0547 0.1516 0.9114 1.0
C C19 4 0.0895 0.3767 0.2012 1.0
C C20 4 0.0968 0.0804 0.2041 1.0
C C21 4 0.1124 0.4161 0.0754 1.0
C C22 4 0.1136 0.1687 0.9115 1.0
C C23 4 0.1284 0.3420 0.3601 1.0
C C24 4 0.1553 0.0948 0.2007 1.0
C C25 4 0.1634 0.1397 0.0542 1.0
C C26 4 0.1748 0.4192 0.1122 1.0
C C27 4 0.1906 0.3487 0.3995 1.0
C C28 4 0.1963 0.2119 0.8592 1.0
C C29 4 0.2133 0.3864 0.2747 1.0
C C30 4 0.2810 0.3970 0.3121 1.0
C C31 4 0.3063 0.0779 0.6781 1.0
C C32 4 0.3256 0.1795 0.7321 1.0
C C33 4 0.3393 0.0091 0.2693 1.0
C C34 4 0.3756 0.1973 0.8823 1.0
C C35 4 0.3778 0.1620 0.3649 1.0
C C36 4 0.3881 0.3079 0.9501 1.0
C C37 4 0.3928 0.0089 0.9110 1.0
C C38 4 0.4090 0.1119 0.9713 1.0
C C39 4 0.4849 0.4112 0.5739 1.0
N N40 4 0.0306 0.3616 0.2059 1.0
N N41 4 0.0926 0.3042 0.4594 1.0
N N42 4 0.1368 0.2146 0.7901 1.0
N N43 4 0.2155 0.1670 0.0153 1.0
N N44 4 0.3314 0.1180 0.2483 1.0
N N45 4 0.4164 0.0911 0.4667 1.0
O O46 4 0.3021 0.4052 0.1870 1.0
O O47 4 0.3127 0.3970 0.4680 1.0
O O48 4 0.3605 0.3889 0.8630 1.0
O O49 4 0.4235 0.3225 0.1017 1.0
O O50 4 0.4397 0.4300 0.4411 1.0
O O51 4 0.4778 0.4110 0.7212 1.0
]
|
[0.521,0.521,0.635,0.638,0.291,0.337,0.313,0.182,0.281,0.326,0.255,0.93,0.951,0.782,0.943,0.782,0.391,0.376,0.167,0.576,1.0,0.971,0.727,0.727,0.603,0.575,0.549,0.528,0.464,0.457,0.45,0.431,0.428,0.421,0.419,0.418,0.415,0.411,0.402,0.402]
|
COD
|
2226890
|
C10H12Br2N2Zn
|
data_[Zn2H24C20Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0290]
_cell_length_b [14.0900]
_cell_length_c [7.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZnH12C10(BrN)2]
_chemical_formula_sum '[Zn2 H24 C20 Br4 N4]'
_cell_volume [647.0036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0158 0.1005 0.5412 1.0
H H1 2 0.0833 0.8966 0.1550 1.0
H H2 2 0.2300 0.3390 0.0702 1.0
H H3 2 0.2870 0.3854 0.8960 1.0
H H4 2 0.3482 0.5572 0.1916 1.0
H H5 2 0.3501 0.0188 0.9917 1.0
H H6 2 0.3816 0.2965 0.4582 1.0
H H7 2 0.4111 0.5474 0.8780 1.0
H H8 2 0.4131 0.0285 0.6781 1.0
H H9 2 0.4265 0.3057 0.0337 1.0
H H10 2 0.4351 0.9134 0.3258 1.0
H H11 2 0.4447 0.6674 0.5978 1.0
H H12 2 0.4562 0.6939 0.0615 1.0
C C13 2 0.0622 0.7727 0.2834 1.0
C C14 2 0.1580 0.8503 0.2470 1.0
C C15 2 0.1628 0.2531 0.8195 1.0
C C16 2 0.2880 0.3276 0.9680 1.0
C C17 2 0.3690 0.8597 0.3480 1.0
C C18 2 0.3710 0.7147 0.5090 1.0
C C19 2 0.4414 0.1441 0.8788 1.0
C C20 2 0.4710 0.0526 0.9950 1.0
C C21 2 0.4770 0.7918 0.4760 1.0
C C22 2 0.4890 0.5589 0.2010 1.0
Br Br23 2 0.0576 0.1224 0.2262 1.0
Br Br24 2 0.0650 0.4470 0.3825 1.0
N N25 2 0.1663 0.7047 0.4168 1.0
N N26 2 0.2313 0.1748 0.7783 1.0
]
|
[0.303,0.546,0.151,0.288,0.166,0.939,0.696,0.312,0.856,0.625,0.499,0.259,0.467,0.913,0.744,0.511,0.466,0.328,0.07,0.341,1.0,0.932,0.874,0.866,0.809,0.763,0.712,0.696,0.685,0.641,0.6,0.516,0.512,0.491,0.468,0.45,0.447,0.447,0.444,0.441]
|
COD
|
2223164
|
C12H6Br2S3
|
data_[H24C48S12Br8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [Pcc2]
_cell_length_a [7.6216]
_cell_length_b [30.0030]
_cell_length_c [5.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [H6C12S3Br2]
_chemical_formula_sum '[H24 C48 S12 Br8]'
_cell_volume [1345.5222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0964 0.3028 0.0231 1.0
H H1 4 0.1067 0.1358 0.3868 1.0
H H2 4 0.1073 0.3784 0.8521 1.0
H H3 4 0.1239 0.0616 0.5584 1.0
H H4 4 0.3984 0.3084 0.7182 1.0
H H5 4 0.3991 0.2340 0.8838 1.0
C C6 4 0.1533 0.3274 0.0932 1.0
C C7 4 0.1579 0.3709 0.9945 1.0
C C8 4 0.1624 0.1302 0.5284 1.0
C C9 4 0.1722 0.0876 0.6263 1.0
C C10 4 0.2379 0.3242 0.2972 1.0
C C11 4 0.2403 0.1630 0.6553 1.0
C C12 4 0.2447 0.4001 0.1323 1.0
C C13 4 0.2582 0.0876 0.8288 1.0
C C14 4 0.2603 0.2856 0.4407 1.0
C C15 4 0.2640 0.2092 0.6122 1.0
C C16 4 0.3454 0.2834 0.6471 1.0
C C17 4 0.3461 0.2406 0.7416 1.0
S S18 4 0.1818 0.2338 0.3646 1.0
S S19 4 0.3251 0.3757 0.3757 1.0
S S20 4 0.3287 0.1399 0.9031 1.0
Br Br21 4 0.2887 0.4599 0.0709 1.0
Br Br22 4 0.3012 0.0396 0.0224 1.0
]
|
[0.337,0.43,0.43,0.268,0.268,0.065,0.065,0.311,0.708,0.311,0.708,0.7,0.7,0.514,0.766,0.766,0.431,0.435,0.435,0.431,1.0,0.256,0.255,0.247,0.246,0.214,0.213,0.136,0.135,0.135,0.135,0.134,0.134,0.127,0.124,0.119,0.115,0.11,0.11,0.108]
|
COD
|
2233938
|
C29H32Br2Cl2O6
|
data_[H64C58Br4Cl4O12]
loop_
_atom_type_symbol
_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
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 [9.1330]
_cell_length_b [12.1910]
_cell_length_c [15.0380]
_cell_angle_alpha [66.1160]
_cell_angle_beta [85.2630]
_cell_angle_gamma [77.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H32C29Br2(ClO3)2]
_chemical_formula_sum '[H64 C58 Br4 Cl4 O12]'
_cell_volume [1492.1403]
_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 0.0501 0.5453 0.8300 1.0
H H1 2 0.0555 0.7592 0.7501 1.0
H H2 2 0.0598 0.0804 0.4596 1.0
H H3 2 0.0638 0.7333 0.1208 1.0
H H4 2 0.0750 0.1633 0.8728 1.0
H H5 2 0.0857 0.2763 0.4366 1.0
H H6 2 0.1049 0.4325 0.4831 1.0
H H7 2 0.1144 0.5961 0.8988 1.0
H H8 2 0.1156 0.0179 0.2959 1.0
H H9 2 0.1290 0.9978 0.7115 1.0
H H10 2 0.1319 0.3991 0.0140 1.0
H H11 2 0.1486 0.1906 0.1121 1.0
H H12 2 0.1654 0.1029 0.7388 1.0
H H13 2 0.1920 0.4404 0.3841 1.0
H H14 2 0.1943 0.6201 0.4012 1.0
H H15 2 0.2321 0.9094 0.5494 1.0
H H16 2 0.2342 0.7240 0.7614 1.0
H H17 2 0.2414 0.7249 0.4946 1.0
H H18 2 0.2988 0.0421 0.0655 1.0
H H19 2 0.3005 0.7137 0.1838 1.0
H H20 2 0.3498 0.5601 0.6837 1.0
H H21 2 0.3515 0.0226 0.3380 1.0
H H22 2 0.3626 0.5401 0.4217 1.0
H H23 2 0.3712 0.6993 0.6396 1.0
H H24 2 0.4103 0.6458 0.5110 1.0
H H25 2 0.4108 0.1863 0.7673 1.0
H H26 2 0.4380 0.3623 0.0948 1.0
H H27 2 0.4396 0.9279 0.6191 1.0
H H28 2 0.4433 0.0998 0.9263 1.0
H H29 2 0.4498 0.2984 0.6734 1.0
H H30 2 0.4793 0.9982 0.2643 1.0
H H31 2 0.4844 0.5840 0.8447 1.0
C C32 2 0.0080 0.7699 0.1649 1.0
C C33 2 0.0548 0.9141 0.2369 1.0
C C34 2 0.1104 0.8208 0.2023 1.0
C C35 2 0.1111 0.0348 0.7602 1.0
C C36 2 0.1338 0.5791 0.8394 1.0
C C37 2 0.1434 0.0895 0.4876 1.0
C C38 2 0.1455 0.6953 0.7525 1.0
C C39 2 0.1536 0.9547 0.2733 1.0
C C40 2 0.1585 0.2062 0.4733 1.0
C C41 2 0.1942 0.3385 0.9953 1.0
C C42 2 0.2037 0.4352 0.4507 1.0
C C43 2 0.2041 0.2146 0.0535 1.0
C C44 2 0.2452 0.9883 0.5406 1.0
C C45 2 0.2585 0.5438 0.4464 1.0
C C46 2 0.2625 0.7756 0.2077 1.0
C C47 2 0.2745 0.3726 0.9112 1.0
C C48 2 0.2807 0.2184 0.5134 1.0
C C49 2 0.2941 0.1266 0.0264 1.0
C C50 2 0.3073 0.6479 0.5375 1.0
C C51 2 0.3076 0.6445 0.6373 1.0
C C52 2 0.3080 0.9074 0.2788 1.0
C C53 2 0.3637 0.8142 0.2457 1.0
C C54 2 0.3652 0.2837 0.8821 1.0
C C55 2 0.3684 0.9991 0.5821 1.0
C C56 2 0.3772 0.1608 0.9427 1.0
C C57 2 0.3873 0.1152 0.5692 1.0
C C58 2 0.4108 0.9594 0.3164 1.0
C C59 2 0.4177 0.4097 0.1362 1.0
C C60 2 0.4735 0.2490 0.7433 1.0
Br Br61 2 0.0752 0.3562 0.7268 1.0
Br Br62 2 0.1929 0.9108 0.8862 1.0
Cl Cl63 2 0.3166 0.5569 0.0682 1.0
Cl Cl64 2 0.3250 0.3302 0.2405 1.0
O O65 2 0.1579 0.6833 0.6638 1.0
O O66 2 0.2545 0.5453 0.5400 1.0
O O67 2 0.2731 0.4932 0.8490 1.0
O O68 2 0.3109 0.3282 0.5039 1.0
O O69 2 0.4359 0.3275 0.7955 1.0
O O70 2 0.4952 0.8625 0.3957 1.0
]
|
[0.286,0.235,0.277,0.252,0.263,0.279,0.256,0.297,0.272,0.221,0.308,0.444,0.328,0.273,0.309,0.219,0.436,0.452,0.359,0.541,1.0,0.763,0.659,0.644,0.494,0.482,0.436,0.433,0.408,0.356,0.346,0.333,0.329,0.32,0.292,0.288,0.284,0.239,0.237,0.23]
|
COD
|
2240959
|
C15H13BrO3S
|
data_[H104C120S8Br8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.5882]
_cell_length_b [8.3853]
_cell_length_c [13.4748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C15SBrO3]
_chemical_formula_sum '[H104 C120 S8 Br8 O24]'
_cell_volume [2820.4344]
_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 0.0153 0.1159 0.8980 1.0
H H1 8 0.0252 0.2138 0.3908 1.0
H H2 8 0.0550 0.3688 0.2010 1.0
H H3 8 0.0707 0.1071 0.6738 1.0
H H4 8 0.1322 0.2704 0.6591 1.0
H H5 8 0.1339 0.2999 0.7779 1.0
H H6 8 0.1449 0.4458 0.5061 1.0
H H7 8 0.1477 0.3940 0.2894 1.0
H H8 8 0.1845 0.3455 0.7550 1.0
H H9 8 0.2168 0.2016 0.5932 1.0
H H10 8 0.2304 0.4182 0.0796 1.0
H H11 8 0.2318 0.3653 0.4194 1.0
H H12 8 0.2353 0.3792 0.3041 1.0
C C13 8 0.0055 0.1169 0.3773 1.0
C C14 8 0.0338 0.0171 0.9093 1.0
C C15 8 0.0527 0.1292 0.1762 1.0
C C16 8 0.0768 0.2767 0.2127 1.0
C C17 8 0.0863 0.0049 0.6968 1.0
C C18 8 0.0925 0.0174 0.9611 1.0
C C19 8 0.1061 0.3322 0.9726 1.0
C C20 8 0.1205 0.1745 0.9845 1.0
C C21 8 0.1321 0.2918 0.2660 1.0
C C22 8 0.1408 0.0085 0.2491 1.0
C C23 8 0.1490 0.4416 0.0096 1.0
C C24 8 0.1551 0.2695 0.7382 1.0
C C25 8 0.1644 0.1603 0.2851 1.0
C C26 8 0.1967 0.3652 0.0507 1.0
C C27 8 0.2443 0.3129 0.3695 1.0
S S28 8 0.1896 0.1632 0.0449 1.0
Br Br29 8 0.0363 0.4178 0.9166 1.0
O O30 8 0.1192 0.1034 0.4858 1.0
O O31 8 0.1764 0.1136 0.7709 1.0
O O32 8 0.2189 0.1605 0.3378 1.0
]
|
[0.507,0.993,0.371,0.582,0.397,0.479,0.993,0.545,0.271,0.784,0.431,0.266,0.749,0.485,0.468,0.582,0.411,0.899,0.282,0.468,1.0,0.117,0.079,0.074,0.072,0.072,0.067,0.061,0.057,0.057,0.055,0.051,0.05,0.049,0.048,0.047,0.046,0.044,0.043,0.039]
|
COD
|
2016949
|
C10H22AlN2NaO12
|
data_[Na3Al3H65.9995C30N5.9994O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
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 [R-3]
_cell_length_a [8.2510]
_cell_length_b [8.2510]
_cell_length_c [22.9490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na3Al3H65.9995C30N5.9994O36]
_chemical_formula_sum '[Na3 Al3 H65.9995 C30 N5.9994 O36]'
_cell_volume [1353.0305]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Al Al1 3 -0.0000 0.0000 0.5000 1.0
H H2 18 0.0022 0.4301 0.7657 1.0
H H3 18 0.0052 0.8868 0.2005 0.3333
H H4 18 0.0139 0.9326 0.1726 0.3333
H H5 18 0.0177 0.8949 0.3180 0.3333
H H6 18 0.0269 0.9375 0.3420 0.3333
H H7 18 0.0283 0.9004 0.2038 0.3333
H H8 18 0.0405 0.9093 0.3119 0.3333
H H9 18 0.0853 0.1980 0.2593 0.3333
H H10 18 0.0890 0.1980 0.7407 0.3333
C C11 18 0.0126 0.4632 0.2410 1.0
C C12 6 0.0000 0.0000 0.2045 1.0
C C13 6 0.0000 0.0000 0.3114 1.0
N N14 18 0.0068 0.9207 0.2591 0.3333
O O15 18 0.0015 0.7642 0.0615 1.0
O O16 18 0.0109 0.8164 0.4528 1.0
]
|
[0.586,0.522,0.826,0.795,0.512,0.333,0.558,0.586,0.738,0.881,0.843,0.371,0.44,0.65,0.947,0.352,0.575,0.658,0.63,0.786,1.0,0.903,0.737,0.658,0.634,0.619,0.595,0.577,0.492,0.463,0.39,0.345,0.25,0.233,0.215,0.184,0.177,0.162,0.157,0.148]
|
COD
|
2108807
|
C31H39NO3
|
data_[H154.884C124.0N4O12]
loop_
_atom_type_symbol
_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 [6.2975]
_cell_length_b [13.6726]
_cell_length_c [32.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H154.884C124.0N4O12]
_chemical_formula_sum '[H154.884 C124.0 N4 O12]'
_cell_volume [2806.9471]
_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 0.0043 0.3619 0.5735 0.721
H H1 4 0.0045 0.4842 0.3550 0.201
H H2 4 0.0060 0.6035 0.8403 0.078
H H3 4 0.0177 0.3576 0.2536 0.201
H H4 4 0.0180 0.5800 0.7165 0.721
H H5 4 0.0209 0.0645 0.8116 0.078
H H6 4 0.0244 0.7471 0.0449 1.0
H H7 4 0.0294 0.4354 0.6789 0.721
H H8 4 0.0295 0.6432 0.1414 0.201
H H9 4 0.0309 0.5726 0.6954 0.201
H H10 4 0.0326 0.3928 0.5872 0.201
H H11 4 0.0332 0.1068 0.3456 0.721
H H12 4 0.0353 0.1402 0.1729 0.201
H H13 4 0.0373 0.9474 0.1351 0.078
H H14 4 0.0397 0.8116 0.1486 0.201
H H15 4 0.0410 0.3647 0.2529 0.721
H H16 4 0.0428 0.1494 0.0677 1.0
H H17 4 0.0446 0.0836 0.3386 0.078
H H18 4 0.0453 0.7330 0.4897 1.0
H H19 4 0.0476 0.3817 0.2571 0.078
H H20 4 0.0541 0.3640 0.1824 0.078
H H21 4 0.0661 0.9471 0.1829 0.078
H H22 4 0.0705 0.6702 0.6611 0.201
H H23 4 0.0742 0.7508 0.6616 0.721
H H24 4 0.0815 0.3448 0.1840 0.201
H H25 4 0.0821 0.0284 0.9513 0.078
H H26 4 0.0844 0.1499 0.9982 1.0
H H27 4 0.0855 0.4319 0.5974 0.078
H H28 4 0.0866 0.7196 0.3526 0.201
H H29 4 0.0895 0.8617 0.7195 0.201
H H30 4 0.0916 0.9603 0.2001 0.721
H H31 4 0.0920 0.3323 0.3589 0.721
H H32 4 0.0928 0.0247 0.7472 0.721
H H33 4 0.0929 0.9516 0.1871 0.201
H H34 4 0.0946 0.0224 0.9503 0.201
H H35 4 0.0966 0.5825 0.8518 0.721
H H36 4 0.1014 0.4108 0.6800 0.201
H H37 4 0.1060 0.3588 0.9513 1.0
H H38 4 0.1075 0.7815 0.6520 0.201
H H39 4 0.1119 0.0418 0.7674 0.201
H H40 4 0.1127 0.6268 0.8614 0.201
H H41 4 0.1177 0.6814 0.3260 0.721
H H42 4 0.1239 0.4873 0.1131 0.078
H H43 4 0.1286 0.4942 0.1119 0.721
H H44 4 0.1324 0.8724 0.7205 0.721
H H45 4 0.1337 0.7814 0.3494 0.721
H H46 4 0.1344 0.2703 0.1240 0.078
H H47 4 0.1348 0.6760 0.3096 0.078
H H48 4 0.1348 0.7066 0.3057 0.201
H H49 4 0.1366 0.5270 0.8149 0.078
H H50 4 0.1391 0.0502 0.7697 0.078
H H51 4 0.1395 0.9842 0.9658 0.721
H H52 4 0.1432 0.8575 0.1569 0.078
H H53 4 0.1439 0.6476 0.5082 1.0
H H54 4 0.1460 0.3415 0.1830 0.721
H H55 4 0.1483 0.4792 0.3158 0.201
H H56 4 0.1526 0.9576 0.1535 0.721
H H57 4 0.1538 0.5286 0.8629 0.078
H H58 4 0.1594 0.5137 0.1041 0.201
H H59 4 0.1600 0.7214 0.6509 0.078
H H60 4 0.1634 0.5255 0.2273 0.201
H H61 4 0.1676 0.5289 0.2150 0.721
H H62 4 0.1686 0.5168 0.9757 1.0
H H63 4 0.1807 0.7767 0.3022 0.721
H H64 4 0.1847 0.0183 0.8123 0.201
H H65 4 0.1866 0.6392 0.2317 0.201
H H66 4 0.1909 0.8590 0.7074 0.078
H H67 4 0.1933 0.3732 0.9067 1.0
H H68 4 0.1948 0.3163 0.3595 0.078
H H69 4 0.1969 0.5157 0.8179 0.721
H H70 4 0.1986 0.6427 0.2149 0.721
H H71 4 0.1992 0.4306 0.7629 0.201
H H72 4 0.2033 0.1570 0.5678 1.0
H H73 4 0.2050 0.1823 0.1516 0.078
H H74 4 0.2103 0.8692 0.1820 0.721
H H75 4 0.2106 0.0367 0.7892 0.721
H H76 4 0.2163 0.6860 0.9775 1.0
H H77 4 0.2168 0.6338 0.2121 0.078
H H78 4 0.2191 0.5231 0.1997 0.078
H H79 4 0.2210 0.2723 0.9289 1.0
H H80 4 0.2223 0.4912 0.3633 0.721
H H81 4 0.2269 0.7585 0.3379 0.078
H H82 4 0.2276 0.7717 0.2901 0.078
H H83 4 0.2293 0.7022 0.6265 0.201
H H84 4 0.2316 0.8360 0.6510 0.721
H H85 4 0.2368 0.4466 0.7453 0.078
H H86 4 0.2392 0.3281 0.3954 0.201
H H87 4 0.2442 0.4182 0.7541 0.721
H H88 4 0.2470 0.9878 0.5690 1.0
H H89 4 0.2476 0.7360 0.6277 0.721
H H90 4 0.2485 0.0182 0.8108 0.078
C C91 4 0.0190 0.5320 0.1005 0.201
C C92 4 0.0260 0.7040 0.3263 0.201
C C93 4 0.0310 0.4490 0.3300 0.201
C C94 4 0.0510 0.4250 0.7080 0.201
C C95 4 0.0590 0.1100 0.3769 0.201
C C96 4 0.0650 0.0240 0.7940 0.201
C C97 4 0.0850 0.3440 0.3397 0.201
C C98 4 0.1030 0.8440 0.7814 0.201
C C99 4 0.1050 0.9800 0.4274 0.201
C C100 4 0.1080 0.9120 0.9094 0.201
C C101 4 0.1150 0.3090 0.2603 0.201
C C102 4 0.1370 0.7770 0.8566 0.201
C C103 4 0.1480 0.8230 0.7401 0.201
C C104 4 0.1480 0.2800 0.1840 0.201
C C105 4 0.1590 0.2880 0.3008 0.201
C C106 4 0.1740 0.7180 0.6531 0.201
C C107 4 0.1840 0.9900 0.9321 0.201
C C108 4 0.2010 0.7870 0.8105 0.201
C C109 4 0.2180 0.2570 0.2294 0.201
C C110 4 0.2210 0.6750 0.8666 0.201
C C111 4 0.2330 0.8610 0.8818 0.201
C C112 4 0.2420 0.4220 0.7350 0.201
C C113 4 0.0030 0.0204 0.3951 0.721
C C114 4 0.0080 0.8147 0.0453 1.0000
C C115 4 0.0131 0.9059 0.4555 1.0000
C C116 4 0.0180 0.9210 0.7922 0.078
C C117 4 0.0190 0.0030 0.3903 0.078
C C118 4 0.0200 0.4314 0.7089 0.721
C C119 4 0.0370 0.9070 0.1590 0.078
C C120 4 0.0434 0.5159 0.4525 1.0000
C C121 4 0.0570 0.9480 0.8994 0.078
C C122 4 0.0620 0.8500 0.8325 0.078
C C123 4 0.0680 0.2930 0.1850 0.078
C C124 4 0.0698 0.6239 0.4501 1.0000
C C125 4 0.0750 0.0269 0.7764 0.721
C C126 4 0.0950 0.7507 0.3240 0.721
C C127 4 0.0980 0.0894 0.3702 0.721
C C128 4 0.1070 0.7940 0.8543 0.721
C C129 4 0.1070 0.9190 0.1764 0.721
C C130 4 0.1080 0.9900 0.4311 0.721
C C131 4 0.1110 0.3703 0.3337 0.721
C C132 4 0.1170 0.8431 0.7812 0.721
C C133 4 0.1190 0.8932 0.9180 0.721
C C134 4 0.1200 0.0230 0.7960 0.078
C C135 4 0.1200 0.0610 0.3612 0.078
C C136 4 0.1200 0.3240 0.2600 0.078
C C137 4 0.1270 0.3121 0.2599 0.721
C C138 4 0.1290 0.9693 0.4242 0.078
C C139 4 0.1340 0.2702 0.1849 0.721
C C140 4 0.1370 0.5680 0.8390 0.078
C C141 4 0.1423 0.9729 0.0598 1.0000
C C142 4 0.1510 0.7450 0.3130 0.078
C C143 4 0.1540 0.8500 0.7689 0.078
C C144 4 0.1580 0.0060 0.9287 0.078
C C145 4 0.1660 0.9130 0.8655 0.078
C C146 4 0.1700 0.8712 0.0591 1.0000
C C147 4 0.1700 0.2650 0.2260 0.078
C C148 4 0.1760 0.3542 0.4678 1.0000
C C149 4 0.1790 0.8291 0.7405 0.721
C C150 4 0.1790 0.3600 0.3360 0.078
C C151 4 0.1830 0.7771 0.8114 0.721
C C152 4 0.1880 0.3001 0.3008 0.721
C C153 4 0.1920 0.2474 0.2295 0.721
C C154 4 0.1970 0.7930 0.8030 0.078
C C155 4 0.1990 0.2520 0.1500 0.078
C C156 4 0.2000 0.2950 0.2980 0.078
C C157 4 0.2042 0.4560 0.4668 1.0000
C C158 4 0.2077 0.9654 0.9417 0.721
C C159 4 0.2150 0.8672 0.8812 0.721
C C160 4 0.2170 0.7664 0.6536 0.721
C C161 4 0.2170 0.4280 0.7170 0.078
C C162 4 0.2180 0.3419 0.9326 1.0000
C C163 4 0.2210 0.8210 0.7303 0.078
C C164 4 0.2250 0.5522 0.8425 0.721
C C165 4 0.2450 0.4183 0.7247 0.721
N N166 4 0.0407 0.6681 0.4917 1.0
O O167 4 0.0391 0.2455 0.6316 0.721
O O168 4 0.0900 0.2780 0.6392 0.201
O O169 4 0.1150 0.3030 0.6500 0.078
O O170 4 0.1264 0.8688 0.4831 1.0000
O O171 4 0.1733 0.3813 0.0512 1.0000
]
|
[0.257,0.304,0.253,0.264,0.213,0.175,0.175,0.181,0.115,0.235,0.156,0.232,0.242,0.218,0.231,0.231,0.167,0.262,0.502,0.262,1.0,0.804,0.799,0.772,0.757,0.715,0.709,0.65,0.647,0.615,0.535,0.526,0.508,0.409,0.399,0.396,0.386,0.33,0.327,0.323]
|
COD
|
2223202
|
C10H20N4O6
|
data_[H80C40N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3550]
_cell_length_b [6.9960]
_cell_length_c [20.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C5N2O3]
_chemical_formula_sum '[H80 C40 N16 O24]'
_cell_volume [1338.5891]
_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 0.0080 0.1080 0.0760 1.0
H H1 4 0.0345 0.7153 0.0987 1.0
H H2 4 0.0450 0.6880 0.1746 1.0
H H3 4 0.0610 0.6270 0.7840 1.0
H H4 4 0.0887 0.0260 0.1855 1.0
H H5 4 0.1167 0.0909 0.5250 1.0
H H6 4 0.1390 0.0090 0.0574 1.0
H H7 4 0.1580 0.1707 0.6354 1.0
H H8 4 0.1890 0.1840 0.8990 1.0
H H9 4 0.2145 0.5903 0.6606 1.0
H H10 4 0.2698 0.0211 0.5551 1.0
H H11 4 0.2948 0.2118 0.1230 1.0
H H12 4 0.3690 0.2390 0.5040 1.0
H H13 4 0.3720 0.6319 0.2523 1.0
H H14 4 0.3809 0.5296 0.8423 1.0
H H15 4 0.3899 0.0728 0.7234 1.0
H H16 4 0.4170 0.6260 0.5742 1.0
H H17 4 0.4442 0.5154 0.9162 1.0
H H18 4 0.4691 0.7005 0.8762 1.0
H H19 4 0.4858 0.0162 0.2281 1.0
C C20 4 0.0188 0.7223 0.6392 1.0
C C21 4 0.1158 0.5483 0.6491 1.0
C C22 4 0.1903 0.1255 0.8094 1.0
C C23 4 0.1993 0.2497 0.6038 1.0
C C24 4 0.2118 0.1336 0.5433 1.0
C C25 4 0.2674 0.6834 0.9015 1.0
C C26 4 0.2717 0.7267 0.4686 1.0
C C27 4 0.3476 0.0790 0.8175 1.0
C C28 4 0.4024 0.5998 0.8823 1.0
C C29 4 0.4116 0.5067 0.2613 1.0
N N30 4 0.1082 0.0767 0.0900 1.0
N N31 4 0.1330 0.1750 0.8629 1.0
N N32 4 0.1456 0.6940 0.8656 1.0
N N33 4 0.4121 0.1204 0.8743 1.0
O O34 4 0.1204 0.1150 0.7540 1.0
O O35 4 0.1527 0.6183 0.8026 1.0
O O36 4 0.1555 0.6664 0.4871 1.0
O O37 4 0.2751 0.2385 0.4948 1.0
O O38 4 0.3939 0.7224 0.5017 1.0
O O39 4 0.4418 0.5801 0.6174 1.0
]
|
[0.307,0.223,0.39,0.244,0.581,0.344,0.519,0.429,0.299,0.964,0.322,0.239,0.803,0.376,0.432,0.59,0.513,0.212,0.488,0.282,1.0,0.769,0.696,0.387,0.355,0.307,0.298,0.286,0.275,0.232,0.213,0.209,0.197,0.195,0.183,0.174,0.171,0.167,0.167,0.164]
|
COD
|
1549128
|
C37H28BrClN8S
|
data_[H112C148S4Br4N32Cl4]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4422]
_cell_length_b [13.3065]
_cell_length_c [26.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C37SBrN8Cl]
_chemical_formula_sum '[H112 C148 S4 Br4 N32 Cl4]'
_cell_volume [3344.2528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0161 0.5085 0.7560 1.0
H H1 4 0.0344 0.1750 0.0591 1.0
H H2 4 0.0358 0.1978 0.6415 1.0
H H3 4 0.0415 0.6122 0.0616 1.0
H H4 4 0.0525 0.6892 0.6173 1.0
H H5 4 0.0829 0.0806 0.0357 1.0
H H6 4 0.1380 0.5782 0.4228 1.0
H H7 4 0.1446 0.0048 0.4788 1.0
H H8 4 0.1585 0.2324 0.4302 1.0
H H9 4 0.1825 0.1046 0.7833 1.0
H H10 4 0.1854 0.1709 0.0601 1.0
H H11 4 0.1950 0.7322 0.3257 1.0
H H12 4 0.2215 0.0441 0.3470 1.0
H H13 4 0.2240 0.0899 0.6820 1.0
H H14 4 0.2742 0.5887 0.8020 1.0
H H15 4 0.3464 0.0021 0.9715 1.0
H H16 4 0.3497 0.1132 0.5724 1.0
H H17 4 0.3715 0.5562 0.2353 1.0
H H18 4 0.3767 0.6726 0.7493 1.0
H H19 4 0.3808 0.0978 0.4315 1.0
H H20 4 0.3931 0.6349 0.3668 1.0
H H21 4 0.3983 0.2459 0.5055 1.0
H H22 4 0.4053 0.5201 0.0284 1.0
H H23 4 0.4239 0.1437 0.2916 1.0
H H24 4 0.4383 0.0206 0.0798 1.0
H H25 4 0.4450 0.5066 0.1991 1.0
H H26 4 0.4554 0.2120 0.9627 1.0
H H27 4 0.4738 0.1496 0.0158 1.0
C C28 4 0.0227 0.0474 0.8984 1.0
C C29 4 0.0278 0.1513 0.9004 1.0
C C30 4 0.0373 0.1355 0.6257 1.0
C C31 4 0.0409 0.5501 0.0779 1.0
C C32 4 0.0668 0.5204 0.2682 1.0
C C33 4 0.0704 0.5138 0.9463 1.0
C C34 4 0.0711 0.6056 0.9220 1.0
C C35 4 0.0730 0.6211 0.2808 1.0
C C36 4 0.1119 0.1320 0.0636 1.0
C C37 4 0.1416 0.5083 0.4246 1.0
C C38 4 0.1497 0.0705 0.6498 1.0
C C39 4 0.1530 0.5227 0.1267 1.0
C C40 4 0.1545 0.1978 0.9292 1.0
C C41 4 0.1636 0.0845 0.1197 1.0
C C42 4 0.1857 0.0367 0.7921 1.0
C C43 4 0.1929 0.6642 0.3172 1.0
C C44 4 0.2664 0.0402 0.9536 1.0
C C45 4 0.2719 0.5899 0.1520 1.0
C C46 4 0.2759 0.1434 0.9567 1.0
C C47 4 0.2807 0.1032 0.1672 1.0
C C48 4 0.3077 0.0124 0.3631 1.0
C C49 4 0.3098 0.5043 0.3287 1.0
C C50 4 0.3116 0.6059 0.3416 1.0
C C51 4 0.3391 0.5667 0.8361 1.0
C C52 4 0.3830 0.1841 0.1802 1.0
C C53 4 0.3973 0.5662 0.2040 1.0
C C54 4 0.4026 0.0445 0.4134 1.0
C C55 4 0.4133 0.1944 0.9880 1.0
C C56 4 0.4358 0.0814 0.5887 1.0
C C57 4 0.4358 0.0584 0.8529 1.0
C C58 4 0.4397 0.6916 0.6471 1.0
C C59 4 0.4486 0.7086 0.7759 1.0
C C60 4 0.4492 0.5370 0.6012 1.0
C C61 4 0.4679 0.6129 0.8601 1.0
C C62 4 0.4695 0.0021 0.5626 1.0
C C63 4 0.4825 0.2119 0.2337 1.0
C C64 4 0.4886 0.6606 0.2119 1.0
S S65 4 0.3256 0.6302 0.5876 1.0
Br Br66 4 0.2249 0.6937 0.9558 1.0
N N67 4 0.1062 0.0024 0.1329 1.0
N N68 4 0.1845 0.5298 0.6854 1.0
N N69 4 0.2768 0.6770 0.1313 1.0
N N70 4 0.2902 0.0316 0.2057 1.0
N N71 4 0.3915 0.2437 0.1408 1.0
N N72 4 0.3996 0.7227 0.1646 1.0
N N73 4 0.4409 0.1485 0.8267 1.0
N N74 4 0.4960 0.1911 0.6685 1.0
Cl Cl75 4 0.0771 0.1948 0.2504 1.0
]
|
[0.27,0.225,0.24,0.25,0.311,0.192,0.226,0.291,0.289,0.189,0.163,0.194,0.323,0.32,0.293,0.221,0.59,0.27,0.352,0.506,1.0,0.99,0.702,0.446,0.408,0.37,0.258,0.257,0.246,0.218,0.207,0.201,0.182,0.177,0.169,0.165,0.164,0.16,0.15,0.147]
|
COD
|
2243360
|
C17H16N2O3S
|
data_[H32C34S2N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9782]
_cell_length_b [8.1711]
_cell_length_c [12.6661]
_cell_angle_alpha [92.2140]
_cell_angle_beta [93.4230]
_cell_angle_gamma [114.2740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C17SN2O3]
_chemical_formula_sum '[H32 C34 S2 N4 O6]'
_cell_volume [749.5543]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0006 0.1456 0.3200 1.0
H H1 2 0.0203 0.2383 0.4933 1.0
H H2 2 0.0321 0.5137 0.2967 1.0
H H3 2 0.0763 0.7171 0.2713 1.0
H H4 2 0.0946 0.3919 0.6620 1.0
H H5 2 0.1231 0.1890 0.1188 1.0
H H6 2 0.1570 0.4864 0.1250 1.0
H H7 2 0.1684 0.8717 0.7612 1.0
H H8 2 0.1850 0.0356 0.6910 1.0
H H9 2 0.2168 0.0694 0.9742 1.0
H H10 2 0.2645 0.7813 0.0421 1.0
H H11 2 0.2693 0.1345 0.4684 1.0
H H12 2 0.3431 0.2461 0.8343 1.0
H H13 2 0.3528 0.3250 0.4173 1.0
H H14 2 0.3634 0.3163 0.5434 1.0
H H15 2 0.3672 0.6434 0.3751 1.0
C C16 2 0.0315 0.6274 0.3240 1.0
C C17 2 0.0989 0.7614 0.5118 1.0
C C18 2 0.1341 0.9043 0.6921 1.0
C C19 2 0.1552 0.6937 0.4252 1.0
C C20 2 0.1748 0.2621 0.0624 1.0
C C21 2 0.1946 0.4382 0.0661 1.0
C C22 2 0.2108 0.8288 0.6058 1.0
C C23 2 0.2305 0.1906 0.9759 1.0
C C24 2 0.2705 0.5463 0.9825 1.0
C C25 2 0.2996 0.7319 0.9826 1.0
C C26 2 0.3052 0.2950 0.8928 1.0
C C27 2 0.3244 0.4726 0.8958 1.0
C C28 2 0.3285 0.6906 0.4340 1.0
C C29 2 0.3683 0.2563 0.4759 1.0
C C30 2 0.3865 0.8249 0.6120 1.0
C C31 2 0.4055 0.5859 0.8089 1.0
C C32 2 0.4478 0.7545 0.5261 1.0
S S33 2 0.4705 0.0845 0.2696 1.0
N N34 2 0.3697 0.8368 0.9082 1.0
N N35 2 0.4202 0.7622 0.8228 1.0
O O36 2 0.2924 0.0848 0.2751 1.0
O O37 2 0.4553 0.5358 0.7296 1.0
O O38 2 0.4813 0.9217 0.2328 1.0
]
|
[0.272,0.377,0.215,0.588,0.158,0.29,0.929,0.993,0.937,0.377,0.536,0.452,0.905,0.582,0.314,0.552,0.678,0.569,0.416,0.232,1.0,0.754,0.744,0.737,0.719,0.682,0.636,0.635,0.631,0.625,0.617,0.593,0.538,0.503,0.461,0.452,0.419,0.416,0.392,0.39]
|
COD
|
2107571
|
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 [6.8903]
_cell_length_b [11.0470]
_cell_length_c [13.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8934]
_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 [982.8799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1103 0.1396 0.1583 1.0
H H1 4 0.1135 0.5539 0.1315 1.0
H H2 4 0.1408 0.0817 0.6042 1.0
H H3 4 0.1737 0.5762 0.2892 1.0
H H4 4 0.2090 0.1131 0.3417 1.0
H H5 4 0.2095 0.2478 0.3069 1.0
H H6 4 0.2437 0.0434 0.8541 1.0
H H7 4 0.2678 0.5248 0.0021 1.0
H H8 4 0.2852 0.0421 0.2070 1.0
Pd Pd9 4 0.3033 0.7281 0.7019 1.0
H H10 4 0.4177 0.0295 0.0693 1.0
H H11 4 0.4265 0.6196 0.4512 1.0
H H12 4 0.4670 0.0226 0.5918 1.0
C C13 4 0.2152 0.0080 0.6345 1.0
C C14 4 0.2542 0.1279 0.2049 1.0
C C15 4 0.2789 0.1700 0.3126 1.0
C C16 4 0.2896 0.5210 0.3199 1.0
C C17 4 0.3497 0.5327 0.0755 1.0
C C18 4 0.4707 0.5870 0.3979 1.0
S S19 4 0.4264 0.2098 0.1559 1.0
S S20 4 0.4525 0.6858 0.0994 1.0
Cl Cl21 4 0.0276 0.6693 0.5550 1.0
Cl Cl22 4 0.1582 0.6506 0.8153 1.0
O O23 4 0.3511 0.0296 0.7407 1.0
]
|
[0.396,0.536,0.152,0.358,0.437,0.171,0.52,0.454,0.597,0.457,0.178,0.435,0.553,0.561,0.639,0.633,0.77,0.475,0.581,0.604,1.0,0.496,0.475,0.421,0.417,0.415,0.404,0.385,0.383,0.369,0.346,0.293,0.286,0.276,0.238,0.218,0.214,0.196,0.193,0.193]
|
COD
|
2015019
|
C15H16N2O5S
|
data_[H64C60S4N8O20]
loop_
_atom_type_symbol
_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 [25.4860]
_cell_length_b [4.8964]
_cell_length_c [12.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C15SN2O5]
_chemical_formula_sum '[H64 C60 S4 N8 O20]'
_cell_volume [1551.6722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0036 0.5594 0.3668 1.0
H H1 4 0.0293 0.1889 0.6043 1.0
H H2 4 0.0346 0.2130 0.2240 1.0
H H3 4 0.0917 0.2390 0.4430 1.0
H H4 4 0.0920 0.6013 0.7862 1.0
H H5 4 0.0950 0.5450 0.9630 1.0
H H6 4 0.1906 0.6716 0.5383 1.0
H H7 4 0.2337 0.5113 0.8537 1.0
H H8 4 0.2522 0.1416 0.0002 1.0
H H9 4 0.2953 0.2010 0.8140 1.0
H H10 4 0.3377 0.5960 0.9980 1.0
H H11 4 0.3415 0.5893 0.2596 1.0
H H12 4 0.4092 0.5632 0.8065 1.0
H H13 4 0.4239 0.0701 0.9501 1.0
H H14 4 0.4678 0.2444 0.7616 1.0
H H15 4 0.4759 0.1830 0.5832 1.0
C C16 4 0.0296 0.1546 0.1503 1.0
C C17 4 0.0739 0.5311 0.6338 1.0
C C18 4 0.2058 0.6199 0.7001 1.0
C C19 4 0.2114 0.5757 0.5935 1.0
C C20 4 0.2373 0.0206 0.2825 1.0
C C21 4 0.2482 0.1121 0.0713 1.0
C C22 4 0.2739 0.2066 0.2586 1.0
C C23 4 0.2793 0.2414 0.6521 1.0
C C24 4 0.3440 0.6067 0.1871 1.0
C C25 4 0.3805 0.6943 0.6563 1.0
C C26 4 0.3849 0.6508 0.5478 1.0
C C27 4 0.4121 0.5377 0.7345 1.0
C C28 4 0.4207 0.0414 0.0218 1.0
C C29 4 0.4473 0.1529 0.2082 1.0
C C30 4 0.4517 0.1902 0.1016 1.0
S S31 4 0.1553 0.6632 0.2311 1.0
N N32 4 0.1025 0.6393 0.7264 1.0
N N33 4 0.3150 0.0466 0.6196 1.0
O O34 4 0.0842 0.5877 0.5450 1.0
O O35 4 0.0857 0.0800 0.4180 1.0
O O36 4 0.1440 0.0389 0.6493 1.0
O O37 4 0.1681 0.5833 0.3415 1.0
O O38 4 0.3544 0.7099 0.9675 1.0
]
|
[0.216,0.632,0.867,0.878,0.078,0.216,0.649,0.415,0.426,0.886,0.676,0.276,0.437,0.426,0.302,0.91,0.302,0.408,0.451,0.315,1.0,0.533,0.426,0.4,0.341,0.295,0.266,0.245,0.227,0.19,0.184,0.178,0.165,0.164,0.16,0.158,0.137,0.134,0.133,0.128]
|
COD
|
2020054
|
C28H12Bi2Cl2N4O8
|
data_[Bi2H12C28N4Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8870]
_cell_length_b [9.1180]
_cell_length_c [10.0990]
_cell_angle_alpha [111.0340]
_cell_angle_beta [115.4070]
_cell_angle_gamma [92.8720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiH6C14N2ClO4]
_chemical_formula_sum '[Bi2 H12 C28 N4 Cl2 O8]'
_cell_volume [669.4156]
_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
[
Bi Bi0 2 0.3766 0.1897 0.4799 1.0
H H1 2 0.0826 0.6879 0.4258 1.0
H H2 2 0.0902 0.3725 0.0042 1.0
H H3 2 0.1901 0.4583 0.7812 1.0
H H4 2 0.3233 0.2668 0.1088 1.0
H H5 2 0.3952 0.7351 0.9936 1.0
H H6 2 0.4398 0.0134 0.1109 1.0
C C7 2 0.0135 0.7566 0.7517 1.0
C C8 2 0.0394 0.9317 0.8228 1.0
C C9 2 0.0553 0.5753 0.3807 1.0
C C10 2 0.0755 0.8447 0.1718 1.0
C C11 2 0.0805 0.2614 0.9602 1.0
C C12 2 0.1062 0.5119 0.7439 1.0
C C13 2 0.1445 0.6833 0.8155 1.0
C C14 2 0.1807 0.4902 0.4401 1.0
C C15 2 0.2012 0.0290 0.9575 1.0
C C16 2 0.2189 0.1981 0.0232 1.0
C C17 2 0.2339 0.7855 0.2427 1.0
C C18 2 0.3073 0.7832 0.9519 1.0
C C19 2 0.3346 0.9509 0.0218 1.0
C C20 2 0.3633 0.5742 0.5774 1.0
N N21 2 0.0938 0.0057 0.2395 1.0
N N22 2 0.1448 0.3289 0.3759 1.0
Cl Cl23 2 0.2559 0.1457 0.6498 1.0
O O24 2 0.2340 0.6413 0.1865 1.0
O O25 2 0.3694 0.8982 0.3640 1.0
O O26 2 0.4130 0.7228 0.6221 1.0
O O27 2 0.4525 0.4849 0.6327 1.0
]
|
[0.315,0.309,0.242,0.493,0.428,0.288,0.397,0.159,0.119,0.488,0.251,0.462,0.388,0.529,0.203,0.281,0.651,0.361,0.4,0.413,1.0,0.349,0.341,0.337,0.331,0.32,0.31,0.286,0.264,0.263,0.26,0.257,0.25,0.241,0.24,0.231,0.23,0.228,0.227,0.218]
|
COD
|
2233780
|
C15H11NO2
|
data_[H22C30N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5766]
_cell_length_b [4.8877]
_cell_length_c [18.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H11C15NO2]
_chemical_formula_sum '[H22 C30 N2 O4]'
_cell_volume [579.5487]
_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 0.0056 0.5023 0.9661 1.0
H H1 2 0.0836 0.6727 0.1253 1.0
H H2 2 0.1091 0.7821 0.8011 1.0
H H3 2 0.1357 0.6967 0.5804 1.0
H H4 2 0.1817 0.1855 0.4935 1.0
H H5 2 0.2146 0.3986 0.6815 1.0
H H6 2 0.2449 0.9336 0.7473 1.0
H H7 2 0.3316 0.7019 0.9799 1.0
H H8 2 0.4371 0.8827 0.4660 1.0
H H9 2 0.4383 0.0750 0.0987 1.0
H H10 2 0.4729 0.2444 0.8104 1.0
C C11 2 0.0351 0.5702 0.5917 1.0
C C12 2 0.0489 0.2540 0.8801 1.0
C C13 2 0.0685 0.7159 0.3330 1.0
C C14 2 0.0833 0.3952 0.6520 1.0
C C15 2 0.1016 0.4498 0.9345 1.0
C C16 2 0.1290 0.9576 0.7759 1.0
C C17 2 0.1547 0.0654 0.4523 1.0
C C18 2 0.1851 0.1760 0.8340 1.0
C C19 2 0.2390 0.3828 0.2799 1.0
C C20 2 0.2587 0.7130 0.3762 1.0
C C21 2 0.2940 0.5685 0.9425 1.0
C C22 2 0.3056 0.8865 0.4365 1.0
C C23 2 0.3769 0.2963 0.8421 1.0
C C24 2 0.3826 0.5052 0.3463 1.0
C C25 2 0.4297 0.4925 0.8963 1.0
N N26 2 0.0553 0.5189 0.2752 1.0
O O27 2 0.2792 0.2004 0.2385 1.0
O O28 2 0.4417 0.9341 0.6344 1.0
]
|
[0.239,0.206,0.229,0.29,0.314,0.333,0.294,0.267,0.284,0.392,0.358,0.351,0.229,0.284,0.321,0.267,0.254,0.263,0.454,0.406,1.0,0.998,0.948,0.862,0.842,0.677,0.657,0.475,0.443,0.423,0.418,0.368,0.368,0.368,0.365,0.33,0.286,0.278,0.258,0.253]
|
COD
|
2239383
|
C10H12N2S
|
data_[H96C80S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5159]
_cell_length_b [14.0478]
_cell_length_c [18.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C10SN2]
_chemical_formula_sum '[H96 C80 S8 N16]'
_cell_volume [1922.1178]
_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 0.0271 0.3878 0.0378 1.0
H H1 4 0.0276 0.7081 0.8281 1.0
H H2 4 0.0286 0.8854 0.9611 1.0
H H3 4 0.0300 0.0161 0.2011 1.0
H H4 4 0.0410 0.2230 0.0810 1.0
H H5 4 0.0412 0.1093 0.0755 1.0
H H6 4 0.0608 0.5465 0.5806 1.0
H H7 4 0.0703 0.5667 0.1888 1.0
H H8 4 0.0989 0.1215 0.9255 1.0
H H9 4 0.1022 0.6583 0.5795 1.0
H H10 4 0.1056 0.2422 0.8055 1.0
H H11 4 0.1057 0.7389 0.7104 1.0
H H12 4 0.1318 0.4520 0.4412 1.0
H H13 4 0.1369 0.0768 0.3331 1.0
H H14 4 0.1380 0.0275 0.4744 1.0
H H15 4 0.1459 0.6564 0.0877 1.0
H H16 4 0.1489 0.1078 0.5869 1.0
H H17 4 0.1564 0.3704 0.3295 1.0
H H18 4 0.1672 0.7381 0.9761 1.0
H H19 4 0.1711 0.1768 0.6951 1.0
H H20 4 0.1863 0.4111 0.8251 1.0
H H21 4 0.1883 0.3305 0.9374 1.0
H H22 4 0.2211 0.1649 0.0947 1.0
H H23 4 0.2263 0.0585 0.2157 1.0
C C24 4 0.0070 0.2027 0.7862 1.0
C C25 4 0.0078 0.2552 0.3600 1.0
C C26 4 0.0148 0.5169 0.8576 1.0
C C27 4 0.0184 0.6094 0.5961 1.0
C C28 4 0.0197 0.8525 0.0065 1.0
C C29 4 0.0220 0.5378 0.7205 1.0
C C30 4 0.0242 0.2330 0.2236 1.0
C C31 4 0.0247 0.4209 0.9923 1.0
C C32 4 0.0434 0.1707 0.7075 1.0
C C33 4 0.0443 0.0967 0.2976 1.0
C C34 4 0.0738 0.0033 0.5153 1.0
C C35 4 0.0760 0.3918 0.4354 1.0
C C36 4 0.0800 0.0515 0.5823 1.0
C C37 4 0.0888 0.7162 0.0819 1.0
C C38 4 0.0905 0.3434 0.3688 1.0
C C39 4 0.0917 0.1643 0.1012 1.0
C C40 4 0.0972 0.0719 0.2193 1.0
C C41 4 0.1016 0.7651 0.0155 1.0
C C42 4 0.1184 0.4344 0.8653 1.0
C C43 4 0.1202 0.3871 0.9324 1.0
S S44 4 0.0121 0.8449 0.3053 1.0
S S45 4 0.0460 0.4244 0.6919 1.0
N N46 4 0.0051 0.6121 0.6753 1.0
N N47 4 0.0123 0.5702 0.7916 1.0
N N48 4 0.0283 0.2012 0.2945 1.0
N N49 4 0.0501 0.1579 0.1788 1.0
]
|
[0.199,0.285,0.108,0.339,0.44,0.623,0.228,0.55,0.282,0.538,0.476,0.318,0.461,0.461,0.318,0.476,0.448,0.263,0.529,0.263,1.0,0.931,0.889,0.662,0.595,0.592,0.541,0.49,0.456,0.425,0.408,0.398,0.397,0.388,0.387,0.37,0.362,0.358,0.356,0.355]
|
COD
|
2232401
|
C15H16ClNO2S
|
data_[H32C30S2N2Cl2O4]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [8.1321]
_cell_length_b [8.1604]
_cell_length_c [12.4560]
_cell_angle_alpha [80.9910]
_cell_angle_beta [72.9030]
_cell_angle_gamma [78.9790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C15SNClO2]
_chemical_formula_sum '[H32 C30 S2 N2 Cl2 O4]'
_cell_volume [771.0430]
_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 0.0077 0.6269 0.5493 1.0
H H1 2 0.0503 0.4178 0.1543 1.0
H H2 2 0.0506 0.2017 0.7366 1.0
H H3 2 0.0783 0.1995 0.0251 1.0
H H4 2 0.1527 0.5428 0.6089 1.0
H H5 2 0.1560 0.1362 0.3632 1.0
H H6 2 0.1683 0.5344 0.1747 1.0
H H7 2 0.2039 0.6358 0.4865 1.0
H H8 2 0.2158 0.1205 0.9219 1.0
H H9 2 0.2363 0.3421 0.1679 1.0
H H10 2 0.2671 0.1238 0.0333 1.0
H H11 2 0.2931 0.7014 0.0148 1.0
H H12 2 0.3245 0.0470 0.6751 1.0
H H13 2 0.3325 0.3120 0.7759 1.0
H H14 2 0.4148 0.7604 0.8236 1.0
H H15 2 0.4590 0.4900 0.6238 1.0
C C16 2 0.0582 0.1018 0.3548 1.0
C C17 2 0.0646 0.1022 0.7051 1.0
C C18 2 0.0766 0.9564 0.3065 1.0
C C19 2 0.1044 0.8022 0.6086 1.0
C C20 2 0.1185 0.6361 0.5586 1.0
C C21 2 0.1678 0.4386 0.1389 1.0
C C22 2 0.1992 0.1838 0.9841 1.0
C C23 2 0.2272 0.0094 0.6686 1.0
C C24 2 0.2442 0.4724 0.0124 1.0
C C25 2 0.2471 0.8601 0.6224 1.0
C C26 2 0.2568 0.3528 0.9398 1.0
C C27 2 0.3023 0.6217 0.9667 1.0
C C28 2 0.3257 0.3903 0.8244 1.0
C C29 2 0.3742 0.6588 0.8519 1.0
C C30 2 0.3843 0.5413 0.7800 1.0
S S31 2 0.4608 0.7476 0.5848 1.0
N N32 2 0.4560 0.5674 0.6609 1.0
Cl Cl33 2 0.2837 0.8458 0.2549 1.0
O O34 2 0.4305 0.1601 0.3851 1.0
O O35 2 0.4927 0.2923 0.5297 1.0
]
|
[0.292,0.299,0.248,0.218,0.248,0.164,0.196,0.268,0.253,0.141,0.217,0.496,0.499,0.375,0.418,0.292,0.314,0.41,0.374,0.365,1.0,0.948,0.821,0.588,0.384,0.343,0.341,0.335,0.324,0.318,0.302,0.277,0.268,0.266,0.244,0.238,0.236,0.217,0.212,0.201]
|
COD
|
2234470
|
C35H56N2O8
|
data_[H224C140N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.1598]
_cell_length_b [11.1275]
_cell_length_c [30.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H56C35(NO4)2]
_chemical_formula_sum '[H224 C140 N8 O32]'
_cell_volume [3435.3468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0059 0.9050 0.0962 1.0
H H1 4 0.0102 0.8861 0.9763 1.0
H H2 4 0.0336 0.2658 0.4030 1.0
H H3 4 0.0359 0.4327 0.5710 1.0
H H4 4 0.0369 0.7172 0.7507 1.0
H H5 4 0.0388 0.6111 0.1958 1.0
H H6 4 0.0442 0.2508 0.0861 1.0
H H7 4 0.0470 0.5771 0.7616 1.0
H H8 4 0.0519 0.6979 0.3770 1.0
H H9 4 0.0543 0.4436 0.8145 1.0
H H10 4 0.0590 0.1313 0.2636 1.0
H H11 4 0.0614 0.9492 0.7611 1.0
H H12 4 0.0641 0.5508 0.1285 1.0
H H13 4 0.0649 0.4761 0.0835 1.0
H H14 4 0.0718 0.0174 0.3952 1.0
H H15 4 0.0757 0.3482 0.4438 1.0
H H16 4 0.0849 0.7676 0.8237 1.0
H H17 4 0.0851 0.0382 0.6137 1.0
H H18 4 0.0863 0.1200 0.8090 1.0
H H19 4 0.0869 0.7891 0.3117 1.0
H H20 4 0.0889 0.2925 0.6300 1.0
H H21 4 0.0903 0.3302 0.2437 1.0
H H22 4 0.0908 0.9914 0.4799 1.0
H H23 4 0.0984 0.7494 0.0379 1.0
H H24 4 0.1020 0.4149 0.8636 1.0
H H25 4 0.1024 0.3052 0.9616 1.0
H H26 4 0.1040 0.2756 0.0133 1.0
H H27 4 0.1056 0.7949 0.4115 1.0
H H28 4 0.1131 0.3324 0.6976 1.0
H H29 4 0.1171 0.1078 0.3118 1.0
H H30 4 0.1241 0.8294 0.2382 1.0
H H31 4 0.1245 0.4667 0.2556 1.0
H H32 4 0.1393 0.3686 0.5390 1.0
H H33 4 0.1464 0.2523 0.1659 1.0
H H34 4 0.1475 0.8147 0.8956 1.0
H H35 4 0.1610 0.5622 0.9135 1.0
H H36 4 0.1793 0.9094 0.7294 1.0
H H37 4 0.1815 0.6473 0.5182 1.0
H H38 4 0.1826 0.2285 0.7967 1.0
H H39 4 0.1846 0.6165 0.4667 1.0
H H40 4 0.1910 0.3181 0.7431 1.0
H H41 4 0.1910 0.7563 0.9415 1.0
H H42 4 0.1921 0.2219 0.5999 1.0
H H43 4 0.1980 0.6808 0.8055 1.0
H H44 4 0.1996 0.9091 0.7817 1.0
H H45 4 0.2026 0.5006 0.1835 1.0
H H46 4 0.2045 0.4656 0.8281 1.0
H H47 4 0.2077 0.9972 0.1383 1.0
H H48 4 0.2079 0.1170 0.5482 1.0
H H49 4 0.2197 0.4530 0.9999 1.0
H H50 4 0.2204 0.6112 0.7045 1.0
H H51 4 0.2311 0.0532 0.4721 1.0
H H52 4 0.2374 0.7129 0.1975 1.0
H H53 4 0.2396 0.9858 0.3425 1.0
H H54 4 0.2407 0.3664 0.3820 1.0
H H55 4 0.2490 0.8544 0.3640 1.0
C C56 4 0.0070 0.3329 0.4218 1.0
C C57 4 0.0117 0.3718 0.1374 1.0
C C58 4 0.0117 0.2466 0.5689 1.0
C C59 4 0.0178 0.4897 0.1111 1.0
C C60 4 0.0196 0.6560 0.7736 1.0
C C61 4 0.0290 0.1541 0.5321 1.0
C C62 4 0.0291 0.7695 0.3941 1.0
C C63 4 0.0459 0.0878 0.2913 1.0
C C64 4 0.0464 0.9513 0.2823 1.0
C C65 4 0.0474 0.3697 0.5488 1.0
C C66 4 0.0672 0.1062 0.6343 1.0
C C67 4 0.0793 0.5978 0.8521 1.0
C C68 4 0.0859 0.8737 0.3229 1.0
C C69 4 0.0937 0.4129 0.2317 1.0
C C70 4 0.0989 0.2241 0.6094 1.0
C C71 4 0.1040 0.6845 0.8139 1.0
C C72 4 0.1131 0.4688 0.8383 1.0
C C73 4 0.1221 0.9797 0.2005 1.0
C C74 4 0.1308 0.1523 0.7171 1.0
C C75 4 0.1324 0.7462 0.9157 1.0
C C76 4 0.1439 0.9157 0.2444 1.0
C C77 4 0.1477 0.3381 0.1561 1.0
C C78 4 0.1570 0.9504 0.7570 1.0
C C79 4 0.1595 0.2825 0.9866 1.0
C C80 4 0.1610 0.0928 0.6730 1.0
C C81 4 0.1668 0.6289 0.8920 1.0
C C82 4 0.1742 0.0147 0.4944 1.0
C C83 4 0.1773 0.1401 0.8000 1.0
C C84 4 0.1788 0.2847 0.7135 1.0
C C85 4 0.1927 0.4168 0.1939 1.0
C C86 4 0.2053 0.0815 0.7550 1.0
C C87 4 0.2242 0.9644 0.1666 1.0
C C88 4 0.2284 0.8989 0.3366 1.0
C C89 4 0.2380 0.6241 0.4934 1.0
C C90 4 0.2418 0.9031 0.5116 1.0
N N91 4 0.1414 0.7112 0.6242 1.0
N N92 4 0.1462 0.1000 0.5288 1.0
O O93 4 0.0251 0.0409 0.1923 1.0
O O94 4 0.0610 0.6330 0.9945 1.0
O O95 4 0.0623 0.6874 0.5960 1.0
O O96 4 0.1124 0.8037 0.0565 1.0
O O97 4 0.1300 0.7792 0.6550 1.0
O O98 4 0.2237 0.1668 0.9775 1.0
O O99 4 0.2372 0.1180 0.0496 1.0
O O100 4 0.2405 0.3513 0.1193 1.0
]
|
[0.18,0.244,0.188,0.216,0.281,0.294,0.357,0.524,0.204,0.328,0.276,0.184,0.263,0.297,0.275,0.352,0.22,0.388,0.25,0.386,1.0,0.401,0.283,0.259,0.243,0.24,0.23,0.225,0.198,0.196,0.196,0.179,0.173,0.168,0.144,0.142,0.14,0.134,0.124,0.123]
|
COD
|
2211260
|
C23H23N3O7
|
data_[H184C184N24O56]
loop_
_atom_type_symbol
_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 [37.2700]
_cell_length_b [8.5936]
_cell_length_c [14.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H23C23N3O7]
_chemical_formula_sum '[H184 C184 N24 O56]'
_cell_volume [4384.7976]
_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 0.0140 0.1202 0.3445 1.0
H H1 8 0.0300 0.4194 0.8660 1.0
H H2 8 0.0337 0.4777 0.2219 1.0
H H3 8 0.0564 0.0367 0.8020 1.0
H H4 8 0.0738 0.0706 0.6254 1.0
H H5 8 0.0761 0.4731 0.0114 1.0
H H6 8 0.0830 0.3147 0.2241 1.0
H H7 8 0.1076 0.2718 0.8798 1.0
H H8 8 0.1137 0.3975 0.6421 1.0
H H9 8 0.1154 0.0915 0.0831 1.0
H H10 8 0.1274 0.1195 0.8599 1.0
H H11 8 0.1377 0.4625 0.1243 1.0
H H12 8 0.1579 0.3898 0.6810 1.0
H H13 8 0.1583 0.3741 0.8469 1.0
H H14 8 0.1669 0.0379 0.7427 1.0
H H15 8 0.1703 0.2228 0.4945 1.0
H H16 8 0.1772 0.0290 0.6542 1.0
H H17 8 0.2091 0.4681 0.3525 1.0
H H18 8 0.2271 0.1320 0.5644 1.0
H H19 8 0.2301 0.1789 0.2867 1.0
H H20 8 0.2389 0.0958 0.8707 1.0
H H21 8 0.2404 0.3142 0.7703 1.0
H H22 8 0.2417 0.3398 0.2534 1.0
C C23 8 0.0348 0.0791 0.3925 1.0
C C24 8 0.0406 0.1113 0.4885 1.0
C C25 8 0.0502 0.4834 0.8666 1.0
C C26 8 0.0523 0.4547 0.2807 1.0
C C27 8 0.0602 0.0148 0.8675 1.0
C C28 8 0.0704 0.0488 0.5600 1.0
C C29 8 0.0778 0.4847 0.4535 1.0
C C30 8 0.0820 0.3580 0.2823 1.0
C C31 8 0.0912 0.0775 0.9380 1.0
C C32 8 0.0954 0.0469 0.0344 1.0
C C33 8 0.1083 0.3895 0.4554 1.0
C C34 8 0.1106 0.3238 0.3686 1.0
C C35 8 0.1192 0.1745 0.9082 1.0
C C36 8 0.1365 0.4263 0.6290 1.0
C C37 8 0.1404 0.2157 0.3584 1.0
C C38 8 0.1788 0.2975 0.9853 1.0
C C39 8 0.1788 0.3807 0.9039 1.0
C C40 8 0.2094 0.4744 0.9073 1.0
C C41 8 0.2100 0.3075 0.0707 1.0
C C42 8 0.2271 0.0795 0.5081 1.0
C C43 8 0.2371 0.2320 0.2364 1.0
C C44 8 0.2402 0.4840 0.9903 1.0
C C45 8 0.2403 0.3988 0.0728 1.0
N N46 8 0.0150 0.2194 0.5176 1.0
N N47 8 0.1697 0.1849 0.4389 1.0
N N48 8 0.1988 0.0921 0.4314 1.0
O O49 8 0.0122 0.2664 0.0474 1.0
O O50 8 0.0225 0.2499 0.6033 1.0
O O51 8 0.1367 0.3578 0.5391 1.0
O O52 8 0.1380 0.1565 0.2797 1.0
O O53 8 0.1503 0.2037 0.9927 1.0
O O54 8 0.1793 0.0767 0.7075 1.0
O O55 8 0.2074 0.2193 0.1467 1.0
]
|
[0.739,0.743,0.111,0.777,0.741,0.599,0.285,0.481,0.391,0.799,0.488,0.585,0.491,0.407,0.77,0.401,0.589,0.357,0.522,0.418,1.0,0.573,0.542,0.27,0.255,0.177,0.149,0.144,0.133,0.101,0.062,0.06,0.058,0.057,0.053,0.052,0.052,0.049,0.048,0.045]
|
COD
|
2013434
|
C16H14Cl4N2Sn
|
data_[Sn4H56C64N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3550]
_cell_length_b [7.3810]
_cell_length_c [20.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH14C16(NCl2)2]
_chemical_formula_sum '[Sn4 H56 C64 N8 Cl16]'
_cell_volume [1979.8212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2385 0.5219 0.5010 1.0
H H1 4 0.0047 0.6468 0.9435 1.0
H H2 4 0.0595 0.0014 0.3703 1.0
H H3 4 0.0600 0.6238 0.2480 1.0
H H4 4 0.1424 0.0235 0.2172 1.0
H H5 4 0.1556 0.5335 0.7948 1.0
H H6 4 0.1559 0.1700 0.2760 1.0
H H7 4 0.2337 0.6038 0.2941 1.0
H H8 4 0.2909 0.6006 0.7216 1.0
H H9 4 0.3486 0.5361 0.2005 1.0
H H10 4 0.3518 0.1618 0.7271 1.0
H H11 4 0.3732 0.0033 0.7829 1.0
H H12 4 0.4247 0.5170 0.1030 1.0
H H13 4 0.4667 0.6195 0.7790 1.0
H H14 4 0.4940 0.6754 0.0417 1.0
C C15 4 0.0112 0.0079 0.6479 1.0
C C16 4 0.0435 0.0948 0.6046 1.0
C C17 4 0.0824 0.5649 0.2181 1.0
C C18 4 0.1480 0.1059 0.6324 1.0
C C19 4 0.1757 0.0514 0.2702 1.0
C C20 4 0.1798 0.2003 0.5874 1.0
C C21 4 0.1863 0.5534 0.2456 1.0
C C22 4 0.2221 0.0313 0.7032 1.0
C C23 4 0.2892 0.0447 0.3056 1.0
C C24 4 0.3167 0.2258 0.4153 1.0
C C25 4 0.3335 0.5452 0.7701 1.0
C C26 4 0.3335 0.0402 0.7308 1.0
C C27 4 0.3564 0.1264 0.3763 1.0
C C28 4 0.4387 0.5555 0.8041 1.0
C C29 4 0.4625 0.1181 0.4105 1.0
C C30 4 0.4967 0.5255 0.1259 1.0
N N31 4 0.2039 0.2211 0.0514 1.0
N N32 4 0.2863 0.1923 0.9463 1.0
Cl Cl33 4 0.0743 0.0300 0.8946 1.0
Cl Cl34 4 0.1849 0.7124 0.5660 1.0
Cl Cl35 4 0.2804 0.7499 0.4405 1.0
Cl Cl36 4 0.4057 0.0146 0.1067 1.0
]
|
[0.333,0.658,0.586,0.278,0.438,0.736,0.285,0.291,0.291,0.197,0.902,0.132,0.514,0.352,0.266,0.92,0.687,0.579,0.635,0.524,1.0,0.877,0.804,0.786,0.786,0.742,0.729,0.728,0.722,0.719,0.694,0.69,0.682,0.657,0.612,0.608,0.607,0.573,0.552,0.548]
|
COD
|
2003295
|
C17H20N6O2S
|
data_[H80C68S4N24O8]
loop_
_atom_type_symbol
_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 [11.7356]
_cell_length_b [13.5707]
_cell_length_c [13.7114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C17S(N3O)2]
_chemical_formula_sum '[H80 C68 S4 N24 O8]'
_cell_volume [1850.3041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.5880 0.7867 1.0
H H1 4 0.0306 0.7338 0.6997 1.0
H H2 4 0.0324 0.5230 0.3620 1.0
H H3 4 0.0709 0.1608 0.8959 1.0
H H4 4 0.0718 0.6774 0.6232 1.0
H H5 4 0.0736 0.0299 0.4614 1.0
H H6 4 0.1014 0.0596 0.2473 1.0
H H7 4 0.1052 0.0075 0.1470 1.0
H H8 4 0.1166 0.1387 0.5032 1.0
H H9 4 0.1921 0.6074 0.1101 1.0
H H10 4 0.2165 0.0673 0.4953 1.0
H H11 4 0.2288 0.1760 0.7020 1.0
H H12 4 0.2778 0.5669 0.8266 1.0
H H13 4 0.2780 0.6517 0.2976 1.0
H H14 4 0.3195 0.0357 0.0523 1.0
H H15 4 0.3406 0.2172 0.8851 1.0
H H16 4 0.3533 0.5363 0.4412 1.0
H H17 4 0.4070 0.0527 0.2446 1.0
H H18 4 0.4628 0.6811 0.7565 1.0
H H19 4 0.4860 0.6904 0.1669 1.0
C C20 4 0.0222 0.6730 0.6606 1.0
C C21 4 0.0614 0.0092 0.1895 1.0
C C22 4 0.0775 0.5897 0.7466 1.0
C C23 4 0.1474 0.0718 0.5126 1.0
C C24 4 0.2034 0.0395 0.6356 1.0
C C25 4 0.2182 0.5590 0.1661 1.0
C C26 4 0.2350 0.7050 0.5056 1.0
C C27 4 0.2414 0.1095 0.7215 1.0
C C28 4 0.2711 0.5852 0.2789 1.0
C C29 4 0.2723 0.6683 0.9175 1.0
C C30 4 0.2980 0.0825 0.8364 1.0
C C31 4 0.3141 0.5166 0.3650 1.0
C C32 4 0.3663 0.0927 0.0899 1.0
C C33 4 0.3841 0.1670 0.0283 1.0
C C34 4 0.4171 0.1036 0.2044 1.0
C C35 4 0.4480 0.2450 0.5895 1.0
C C36 4 0.4950 0.2386 0.7038 1.0
S S37 4 0.4782 0.1430 0.5241 1.0
N N38 4 0.1853 0.7234 0.9280 1.0
N N39 4 0.2220 0.6036 0.8324 1.0
N N40 4 0.2677 0.6398 0.5699 1.0
N N41 4 0.3413 0.1613 0.9149 1.0
N N42 4 0.4080 0.6776 0.9963 1.0
N N43 4 0.4813 0.1858 0.2604 1.0
O O44 4 0.3584 0.1335 0.4115 1.0
O O45 4 0.4884 0.5622 0.8967 1.0
]
|
[0.292,0.115,0.263,0.115,0.342,0.349,0.392,0.236,0.223,0.3,0.28,0.289,0.334,0.576,0.471,0.263,0.336,0.176,0.312,0.61,1.0,0.584,0.417,0.351,0.242,0.215,0.215,0.202,0.194,0.191,0.183,0.183,0.173,0.146,0.144,0.138,0.129,0.125,0.123,0.112]
|
COD
|
2217245
|
C20H27BrN2O2
|
data_[H108C80Br4N8O8]
loop_
_atom_type_symbol
_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 [13.5010]
_cell_length_b [9.5621]
_cell_length_c [16.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H27C20Br(NO)2]
_chemical_formula_sum '[H108 C80 Br4 N8 O8]'
_cell_volume [1916.4002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0269 0.0639 0.0661 1.0
H H1 4 0.0605 0.1326 0.2456 1.0
H H2 4 0.0830 0.6550 0.9381 1.0
H H3 4 0.1031 0.6147 0.6733 1.0
H H4 4 0.1246 0.1673 0.1233 1.0
H H5 4 0.1497 0.5872 0.5396 1.0
H H6 4 0.1599 0.0668 0.0051 1.0
H H7 4 0.1825 0.6834 0.3401 1.0
H H8 4 0.1941 0.2414 0.4460 1.0
H H9 4 0.1944 0.6372 0.2037 1.0
H H10 4 0.1973 0.5210 0.3665 1.0
H H11 4 0.2129 0.0878 0.6555 1.0
H H12 4 0.2171 0.1548 0.7469 1.0
H H13 4 0.2590 0.5755 0.8077 1.0
H H14 4 0.2621 0.7323 0.0202 1.0
H H15 4 0.2701 0.0805 0.2764 1.0
H H16 4 0.2962 0.6707 0.6896 1.0
H H17 4 0.3179 0.1091 0.1368 1.0
H H18 4 0.3348 0.5298 0.5890 1.0
H H19 4 0.3610 0.6956 0.3493 1.0
H H20 4 0.3660 0.6338 0.4422 1.0
H H21 4 0.3732 0.1624 0.5240 1.0
H H22 4 0.3806 0.5260 0.2344 1.0
H H23 4 0.3846 0.0957 0.8968 1.0
H H24 4 0.3927 0.5656 0.7462 1.0
H H25 4 0.3965 0.1372 0.7585 1.0
H H26 4 0.4788 0.5007 0.3914 1.0
C C27 4 0.0056 0.1012 0.3878 1.0
C C28 4 0.0095 0.0382 0.7438 1.0
C C29 4 0.1051 0.0682 0.1071 1.0
C C30 4 0.1214 0.0505 0.4337 1.0
C C31 4 0.1260 0.5160 0.6914 1.0
C C32 4 0.1417 0.5905 0.9558 1.0
C C33 4 0.1729 0.0099 0.0593 1.0
C C34 4 0.1774 0.5567 0.2348 1.0
C C35 4 0.2080 0.1450 0.4601 1.0
C C36 4 0.2178 0.5955 0.3343 1.0
C C37 4 0.2366 0.0713 0.7208 1.0
C C38 4 0.2467 0.5158 0.7547 1.0
C C39 4 0.2478 0.6366 0.0040 1.0
C C40 4 0.2932 0.0114 0.1208 1.0
C C41 4 0.3140 0.0987 0.5068 1.0
C C42 4 0.3144 0.5712 0.7055 1.0
C C43 4 0.3322 0.5417 0.0279 1.0
C C44 4 0.3414 0.6143 0.3771 1.0
C C45 4 0.3602 0.0507 0.7652 1.0
C C46 4 0.3993 0.0158 0.8649 1.0
Br Br47 4 0.4769 0.6084 0.0922 1.0
N N48 4 0.0575 0.5378 0.1931 1.0
N N49 4 0.0604 0.0399 0.2366 1.0
O O50 4 0.0307 0.6864 0.0758 1.0
O O51 4 0.0346 0.1596 0.7671 1.0
]
|
[0.572,0.532,0.73,0.321,0.319,0.461,0.636,0.88,0.35,0.224,0.549,0.588,0.59,0.486,0.465,0.286,0.534,0.656,0.276,0.221,1.0,0.92,0.916,0.909,0.866,0.85,0.815,0.8,0.783,0.778,0.772,0.75,0.697,0.677,0.659,0.644,0.627,0.617,0.611,0.609]
|
COD
|
2224547
|
C24H14BrClOS
|
data_[H28C48S2Br2Cl2O2]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2479]
_cell_length_b [8.3136]
_cell_length_c [13.9805]
_cell_angle_alpha [93.5300]
_cell_angle_beta [99.3170]
_cell_angle_gamma [90.3420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C24SBrClO]
_chemical_formula_sum '[H28 C48 S2 Br2 Cl2 O2]'
_cell_volume [944.0742]
_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 0.0251 0.9623 0.0965 1.0
H H1 2 0.0315 0.4993 0.7193 1.0
H H2 2 0.0622 0.2044 0.1923 1.0
H H3 2 0.0641 0.5944 0.1464 1.0
H H4 2 0.0803 0.6645 0.4341 1.0
H H5 2 0.0926 0.1165 0.5047 1.0
H H6 2 0.1203 0.3219 0.9854 1.0
H H7 2 0.2288 0.8005 0.3355 1.0
H H8 2 0.2308 0.2497 0.4015 1.0
H H9 2 0.4018 0.3292 0.9808 1.0
H H10 2 0.4504 0.8014 0.8204 1.0
H H11 2 0.4865 0.0471 0.9132 1.0
H H12 2 0.4886 0.9114 0.3011 1.0
H H13 2 0.4996 0.4191 0.8463 1.0
C C14 2 0.0507 0.4093 0.8523 1.0
C C15 2 0.1077 0.4650 0.7723 1.0
C C16 2 0.1313 0.0107 0.1134 1.0
C C17 2 0.1534 0.1543 0.1698 1.0
C C18 2 0.1597 0.3591 0.9304 1.0
C C19 2 0.1945 0.6868 0.4532 1.0
C C20 2 0.2067 0.1400 0.5225 1.0
C C21 2 0.2658 0.9382 0.0818 1.0
C C22 2 0.2761 0.4712 0.7686 1.0
C C23 2 0.2804 0.6405 0.5418 1.0
C C24 2 0.2831 0.7655 0.3957 1.0
C C25 2 0.2890 0.2180 0.4615 1.0
C C26 2 0.2914 0.0948 0.6118 1.0
C C27 2 0.3088 0.2254 0.1938 1.0
C C28 2 0.3266 0.3637 0.9274 1.0
C C29 2 0.3325 0.5388 0.6855 1.0
C C30 2 0.3848 0.4180 0.8476 1.0
C C31 2 0.4219 0.0055 0.1072 1.0
C C32 2 0.4432 0.1505 0.1627 1.0
C C33 2 0.4468 0.6658 0.5733 1.0
C C34 2 0.4555 0.7970 0.4234 1.0
C C35 2 0.4563 0.1228 0.6387 1.0
C C36 2 0.4593 0.2524 0.4859 1.0
C C37 2 0.4791 0.5971 0.6668 1.0
S S38 2 0.3278 0.4158 0.2600 1.0
Br Br39 2 0.1690 0.9935 0.6961 1.0
Cl Cl40 2 0.2389 0.7606 0.0079 1.0
O O41 2 0.2096 0.5635 0.6086 1.0
]
|
[0.286,0.274,0.253,0.552,0.229,0.388,0.423,0.392,0.3,0.242,0.573,0.352,0.352,0.346,0.352,0.541,0.252,0.381,0.443,0.58,1.0,0.896,0.548,0.508,0.499,0.342,0.326,0.322,0.312,0.265,0.256,0.233,0.231,0.227,0.221,0.214,0.187,0.184,0.182,0.172]
|
COD
|
2229977
|
C16H14Cl2N2O2
|
data_[H28C32N4Cl4O4]
loop_
_atom_type_symbol
_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 [4.8200]
_cell_length_b [11.4450]
_cell_length_c [14.3778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NClO]
_chemical_formula_sum '[H28 C32 N4 Cl4 O4]'
_cell_volume [777.8205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0470 0.6283 0.2710 1.0
H H1 4 0.1685 0.5713 0.9570 1.0
H H2 4 0.2259 0.1114 0.9755 1.0
H H3 4 0.2571 0.5201 0.0594 1.0
H H4 4 0.3238 0.0164 0.3045 1.0
H H5 4 0.3250 0.5639 0.4099 1.0
H H6 4 0.3420 0.7130 0.0910 1.0
C C7 4 0.0088 0.5569 0.2966 1.0
C C8 4 0.0209 0.1539 0.4476 1.0
C C9 4 0.0973 0.5480 0.0129 1.0
C C10 4 0.1062 0.6565 0.6261 1.0
C C11 4 0.1149 0.0869 0.9185 1.0
C C12 4 0.1736 0.5188 0.3796 1.0
C C13 4 0.2113 0.5099 0.7484 1.0
C C14 4 0.2674 0.6162 0.7111 1.0
N N15 4 0.1714 0.7367 0.0867 1.0
Cl Cl16 4 0.4593 0.2011 0.7281 1.0
O O17 4 0.2724 0.1638 0.4469 1.0
]
|
[0.28,0.286,0.316,0.294,0.274,0.227,0.425,0.271,0.227,0.164,0.318,0.408,0.243,0.507,0.419,0.407,0.28,0.27,0.572,0.468,1.0,0.98,0.902,0.849,0.717,0.715,0.647,0.585,0.542,0.526,0.518,0.512,0.42,0.415,0.397,0.386,0.377,0.375,0.349,0.341]
|
COD
|
2239812
|
C14H11N11O13
|
data_[H22C28N22O26]
loop_
_atom_type_symbol
_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 [7.9764]
_cell_length_b [8.6658]
_cell_length_c [15.2780]
_cell_angle_alpha [87.7900]
_cell_angle_beta [76.1800]
_cell_angle_gamma [77.5900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C14N11O13]
_chemical_formula_sum '[H22 C28 N22 O26]'
_cell_volume [1001.4215]
_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 0.0420 0.4110 0.8843 1.0
H H1 2 0.1480 0.2950 0.9369 1.0
H H2 2 0.1860 0.5380 0.7648 1.0
H H3 2 0.1990 0.3690 0.5811 1.0
H H4 2 0.2230 0.7930 0.4526 1.0
H H5 2 0.2320 0.0300 0.7750 1.0
H H6 2 0.2770 0.8650 0.1401 1.0
H H7 2 0.3330 0.9680 0.0628 1.0
H H8 2 0.3790 0.4980 0.7369 1.0
H H9 2 0.4170 0.6790 0.9308 1.0
H H10 2 0.4650 0.6790 0.1898 1.0
C C11 2 0.0218 0.7124 0.4192 1.0
C C12 2 0.0396 0.7828 0.5641 1.0
C C13 2 0.1134 0.7687 0.4742 1.0
C C14 2 0.1323 0.2446 0.3924 1.0
C C15 2 0.1379 0.3313 0.5444 1.0
C C16 2 0.2081 0.3155 0.4531 1.0
C C17 2 0.2867 0.3855 0.8399 1.0
C C18 2 0.2974 0.8537 0.8598 1.0
C C19 2 0.3228 0.9541 0.7881 1.0
C C20 2 0.3623 0.1802 0.2566 1.0
C C21 2 0.3983 0.2655 0.1750 1.0
C C22 2 0.4358 0.7446 0.8801 1.0
C C23 2 0.4743 0.1852 0.9127 1.0
C C24 2 0.4884 0.9351 0.7314 1.0
N N25 2 0.0904 0.7052 0.3241 1.0
N N26 2 0.1197 0.8599 0.9138 1.0
N N27 2 0.1380 0.8387 0.6212 1.0
N N28 2 0.1406 0.3626 0.8941 1.0
N N29 2 0.1980 0.1991 0.3087 1.0
N N30 2 0.2557 0.3758 0.1465 1.0
N N31 2 0.2848 0.4892 0.7748 1.0
N N32 2 0.3580 0.8899 0.0982 1.0
N N33 2 0.3704 0.3705 0.4187 1.0
N N34 2 0.4470 0.3034 0.8496 1.0
N N35 2 0.4966 0.9550 0.3435 1.0
O O36 2 0.0015 0.9669 0.9006 1.0
O O37 2 0.0165 0.6460 0.2766 1.0
O O38 2 0.0985 0.7557 0.9690 1.0
O O39 2 0.1097 0.3444 0.1626 1.0
O O40 2 0.1678 0.7577 0.6848 1.0
O O41 2 0.1884 0.9613 0.6014 1.0
O O42 2 0.2226 0.7619 0.2923 1.0
O O43 2 0.2911 0.4927 0.1047 1.0
O O44 2 0.3524 0.1568 0.9724 1.0
O O45 2 0.3890 0.4338 0.3438 1.0
O O46 2 0.3966 0.0006 0.4153 1.0
O O47 2 0.4129 0.1789 0.6704 1.0
O O48 2 0.4784 0.3561 0.4645 1.0
]
|
[0.366,0.52,0.44,0.423,0.537,0.657,0.407,0.53,0.162,0.487,0.891,0.506,0.329,0.467,0.575,0.498,0.405,0.418,0.417,0.635,1.0,0.962,0.91,0.91,0.858,0.832,0.83,0.821,0.783,0.775,0.761,0.742,0.732,0.703,0.679,0.66,0.651,0.628,0.616,0.606]
|
COD
|
2010920
|
C12H14BrCl3N2Si
|
data_[Si2H28C24Br2N4Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [7.1770]
_cell_length_b [7.9620]
_cell_length_c [13.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiH14C12BrN2Cl3]
_chemical_formula_sum '[Si2 H28 C24 Br2 N4 Cl6]'
_cell_volume [774.6914]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1.0
H H1 8 0.1025 0.4223 0.5800 0.5
H H2 8 0.1071 0.4778 0.3774 0.5
H H3 4 0.0000 0.0454 0.2173 1.0
H H4 4 0.0000 0.1174 0.6415 1.0
H H5 4 0.0000 0.3600 0.9514 1.0
H H6 4 0.0000 0.3880 0.5616 0.5
H H7 4 0.0000 0.4333 0.3613 0.5
H H8 4 0.0000 0.4677 0.1857 1.0
C C9 4 0.0000 0.0735 0.7889 1.0
C C10 4 0.0000 0.1699 0.7044 1.0
C C11 4 0.0000 0.3104 0.8877 1.0
C C12 4 0.0000 0.3448 0.7114 1.0
C C13 4 0.0000 0.4138 0.8060 1.0
C C14 4 0.0000 0.4528 0.6209 1.0
Br Br15 8 0.2267 0.1751 0.0746 0.25
N N16 4 0.0000 0.1414 0.8805 1.0
Cl Cl17 8 0.2230 0.1548 0.0615 0.75
]
|
[0.565,0.312,0.251,0.311,0.332,0.375,0.47,0.388,0.376,0.671,0.447,0.123,0.436,0.528,0.789,0.591,0.494,0.872,0.443,0.725,1.0,0.567,0.535,0.523,0.521,0.509,0.471,0.372,0.365,0.344,0.34,0.326,0.308,0.3,0.299,0.273,0.26,0.255,0.247,0.243]
|
COD
|
2219187
|
C19H20MoN2O4
|
data_[Mo2H40C38N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.3875]
_cell_length_b [9.5597]
_cell_length_c [11.0422]
_cell_angle_alpha [104.6790]
_cell_angle_beta [108.1939]
_cell_angle_gamma [101.1218]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoH20C19(NO2)2]
_chemical_formula_sum '[Mo2 H40 C38 N4 O8]'
_cell_volume [869.8697]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.2571 0.3746 0.7172 1.0
H H1 2 0.0473 0.0118 0.6414 1.0
H H2 2 0.0595 0.8633 0.9536 1.0
H H3 2 0.0631 0.7486 0.1380 1.0
H H4 2 0.0745 0.3788 0.1965 1.0
H H5 2 0.1204 0.0585 0.8712 1.0
H H6 2 0.1467 0.5643 0.0262 1.0
H H7 2 0.1771 0.5618 0.4162 1.0
H H8 2 0.2145 0.7218 0.6968 1.0
H H9 2 0.2204 0.9020 0.3600 1.0
H H10 2 0.2810 0.7488 0.5885 1.0
H H11 2 0.3111 0.3981 0.0443 1.0
H H12 2 0.3185 0.2163 0.2174 1.0
H H13 2 0.3823 0.7164 0.9137 1.0
H H14 2 0.4001 0.9572 0.8596 1.0
H H15 2 0.4197 0.0095 0.1098 1.0
H H16 2 0.4216 0.2051 0.3549 1.0
H H17 2 0.4339 0.2289 0.0375 1.0
H H18 2 0.4408 0.3623 0.3329 1.0
H H19 2 0.4579 0.8713 0.4688 1.0
H H20 2 0.4644 0.9817 0.7491 1.0
C C21 2 0.0218 0.9330 0.6732 1.0
C C22 2 0.0294 0.8440 0.8609 1.0
C C23 2 0.0520 0.3003 0.2294 1.0
C C24 2 0.0610 0.2130 0.4182 1.0
C C25 2 0.0658 0.9608 0.8110 1.0
C C26 2 0.1016 0.3315 0.3700 1.0
C C27 2 0.1596 0.7357 0.1811 1.0
C C28 2 0.1769 0.4884 0.4577 1.0
C C29 2 0.2101 0.6264 0.1145 1.0
C C30 2 0.2546 0.8278 0.3146 1.0
C C31 2 0.2892 0.6998 0.6563 1.0
C C32 2 0.3575 0.6066 0.1779 1.0
C C33 2 0.3927 0.4737 0.1173 1.0
C C34 2 0.3979 0.8102 0.3795 1.0
C C35 2 0.4199 0.2557 0.2899 1.0
C C36 2 0.4549 0.7706 0.7666 1.0
C C37 2 0.4553 0.7013 0.3131 1.0
C C38 2 0.4699 0.7098 0.8860 1.0
C C39 2 0.4770 0.9409 0.8215 1.0
N N40 2 0.2432 0.5347 0.5876 1.0
N N41 2 0.4714 0.5512 0.8448 1.0
O O42 2 0.0908 0.2365 0.5502 1.0
O O43 2 0.1596 0.4788 0.7927 1.0
O O44 2 0.2950 0.2580 0.8096 1.0
O O45 2 0.4083 0.3142 0.6227 1.0
]
|
[0.225,0.199,0.313,0.212,0.32,0.225,0.426,0.527,0.327,0.412,0.111,0.37,0.164,0.258,0.12,0.309,0.458,0.341,0.502,0.419,1.0,0.793,0.721,0.602,0.554,0.513,0.493,0.479,0.462,0.458,0.456,0.443,0.442,0.43,0.428,0.41,0.395,0.394,0.388,0.362]
|
COD
|
2227246
|
C32H54O4
|
data_[H216C128O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [16.3616]
_cell_length_b [7.2587]
_cell_length_c [25.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H27(C8O)2]
_chemical_formula_sum '[H216 C128 O16]'
_cell_volume [2920.7077]
_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 0.0052 0.3453 0.3252 1.0
H H1 2 0.0060 0.9413 0.9414 0.742
H H2 2 0.0061 0.2209 0.2502 1.0
H H3 2 0.0143 0.7270 0.9372 0.742
H H4 2 0.0172 0.7370 0.4830 0.368
H H5 2 0.0253 0.2893 0.9806 0.258
H H6 2 0.0307 0.4473 0.3814 1.0
H H7 2 0.0327 0.0452 0.3218 1.0
H H8 2 0.0334 0.2652 0.8187 1.0
H H9 2 0.0338 0.2012 0.1973 1.0
H H10 2 0.0389 0.8905 0.9543 0.258
H H11 2 0.0424 0.3917 0.2271 1.0
H H12 2 0.0436 0.7121 0.4794 0.632
H H13 2 0.0438 0.9073 0.5221 0.368
H H14 2 0.0446 0.5438 0.3303 1.0
H H15 2 0.0456 0.2336 0.8807 1.0
H H16 2 0.0461 0.3107 0.0318 0.742
H H17 2 0.0468 0.9314 0.0471 0.258
H H18 2 0.0518 0.6422 0.5721 0.368
H H19 2 0.0538 0.7258 0.5708 0.632
H H20 2 0.0600 0.6799 0.9658 0.258
H H21 2 0.0636 0.7197 0.0568 0.258
H H22 2 0.0713 0.0786 0.8462 1.0
H H23 2 0.0719 0.9274 0.0342 0.742
H H24 2 0.0729 0.9201 0.5506 0.632
H H25 2 0.0786 0.7124 0.0308 0.742
H H26 2 0.0958 0.8879 0.3509 1.0
H H27 2 0.0965 0.3141 0.7469 1.0
H H28 2 0.1031 0.9346 0.2616 1.0
H H29 2 0.1050 0.0338 0.7549 1.0
H H30 2 0.1129 0.5554 0.8570 1.0
H H31 2 0.1136 0.5052 0.1787 1.0
H H32 2 0.1141 0.8897 0.4578 0.368
H H33 2 0.1165 0.5575 0.5445 0.368
H H34 2 0.1180 0.5844 0.5132 0.632
H H35 2 0.1209 0.0850 0.1652 1.0
H H36 2 0.1224 0.5029 0.7771 1.0
H H37 2 0.1257 0.1750 0.4525 1.0
H H38 2 0.1291 0.1244 0.6825 1.0
H H39 2 0.1314 0.5764 0.2685 1.0
H H40 2 0.1345 0.8969 0.4677 0.632
H H41 2 0.1417 0.8966 0.8032 1.0
H H42 2 0.1428 0.4903 0.9178 1.0
H H43 2 0.1436 0.7272 0.5835 0.368
H H44 2 0.1450 0.3824 0.1385 1.0
H H45 2 0.1485 0.7957 0.5843 0.632
H H46 2 0.1518 0.2354 0.6365 1.0
H H47 2 0.1623 0.4957 0.6963 1.0
H H48 2 0.1659 0.9460 0.9870 1.0
H H49 2 0.1711 0.8822 0.7509 1.0
H H50 2 0.1782 0.4398 0.4417 1.0
H H51 2 0.1836 0.5798 0.1538 1.0
H H52 2 0.1869 0.9423 0.1998 1.0
H H53 2 0.1910 0.5855 0.3999 1.0
H H54 2 0.1926 0.9688 0.3044 1.0
H H55 2 0.1960 0.9182 0.8865 1.0
H H56 2 0.1968 0.1049 0.3961 1.0
H H57 2 0.1991 0.2480 0.9792 1.0
H H58 2 0.2004 0.0517 0.6584 1.0
H H59 2 0.2036 0.6231 0.3226 1.0
H H60 2 0.2108 0.5468 0.8890 1.0
H H61 2 0.2194 0.4167 0.6189 1.0
H H62 2 0.2248 0.0053 0.1191 1.0
H H63 2 0.2300 0.9440 0.5268 1.0
H H64 2 0.2353 0.3019 0.3312 1.0
H H65 2 0.2410 0.7430 0.0419 1.0
H H66 2 0.2425 0.5250 0.7471 1.0
H H67 2 0.2512 0.3612 0.8299 1.0
H H68 2 0.2534 0.4169 0.4162 1.0
H H69 2 0.2562 0.6534 0.2474 1.0
H H70 2 0.2567 0.1517 0.2593 1.0
H H71 2 0.2703 0.5856 0.6503 1.0
H H72 2 0.2748 0.2568 0.9264 1.0
H H73 2 0.2835 0.8808 0.7333 1.0
H H74 2 0.2868 0.9385 0.9294 1.0
H H75 2 0.2923 0.5411 0.5641 1.0
H H76 2 0.3014 0.8838 0.8427 1.0
H H77 2 0.3057 0.6151 0.1662 1.0
H H78 2 0.3063 0.1606 0.0764 1.0
H H79 2 0.3082 0.5038 0.2877 1.0
H H80 2 0.3330 0.2197 0.7847 1.0
H H81 2 0.3381 0.8218 0.3379 1.0
H H82 2 0.3406 0.0760 0.8644 1.0
H H83 2 0.3414 0.8879 0.3964 1.0
H H84 2 0.3600 0.5430 0.7454 1.0
H H85 2 0.3638 0.3815 0.5054 1.0
H H86 2 0.3708 0.9301 0.7764 1.0
H H87 2 0.3725 0.0566 0.0200 1.0
H H88 2 0.3772 0.1351 0.2489 1.0
H H89 2 0.3786 0.5450 0.6117 1.0
H H90 2 0.3850 0.0059 0.3612 1.0
H H91 2 0.3852 0.5963 0.2180 1.0
H H92 2 0.3910 0.3638 0.0221 1.0
H H93 2 0.3955 0.9147 0.6905 1.0
H H94 2 0.3956 0.3255 0.2789 1.0
H H95 2 0.3992 0.5215 0.3807 1.0
H H96 2 0.4015 0.1830 0.5198 1.0
H H97 2 0.4059 0.9646 0.1332 1.0
H H98 2 0.4061 0.5987 0.4386 1.0
H H99 2 0.4072 0.5287 0.8543 1.0
H H100 2 0.4083 0.4665 0.9127 1.0
H H101 2 0.4122 0.0553 0.6170 1.0
H H102 2 0.4173 0.8674 0.0397 1.0
H H103 2 0.4215 0.3724 0.7562 1.0
H H104 2 0.4218 0.5128 0.7100 1.0
H H105 2 0.4284 0.6361 0.1396 1.0
H H106 2 0.4436 0.2714 0.2369 1.0
H H107 2 0.4441 0.5301 0.0539 1.0
H H108 2 0.4557 0.3486 0.8796 1.0
H H109 2 0.4586 0.0070 0.0085 1.0
H H110 2 0.4604 0.1318 0.1632 1.0
H H111 2 0.4611 0.8302 0.8869 1.0
H H112 2 0.4630 0.4491 0.1684 1.0
H H113 2 0.4652 0.7802 0.9468 1.0
H H114 2 0.4689 0.6894 0.3206 1.0
H H115 2 0.4826 0.5117 0.5682 1.0
H H116 2 0.4856 0.8869 0.4714 1.0
H H117 2 0.4875 0.5187 0.4265 1.0
H H118 2 0.4932 0.3867 0.6635 1.0
C C119 2 0.0070 0.8264 0.9600 0.742
C C120 2 0.0354 0.8110 0.0308 0.258
C C121 2 0.0457 0.4281 0.3485 1.0
C C122 2 0.0464 0.2606 0.2321 1.0
C C123 2 0.0645 0.7945 0.5103 0.368
C C124 2 0.0687 0.8021 0.9817 0.258
C C125 2 0.0690 0.2092 0.8514 1.0
C C126 2 0.0793 0.8265 0.0114 0.742
C C127 2 0.0927 0.0118 0.3363 1.0
C C128 2 0.0931 0.7957 0.5576 0.632
C C129 2 0.0969 0.6700 0.5566 0.368
C C130 2 0.0996 0.7115 0.5064 0.632
C C131 2 0.1346 0.0160 0.2905 1.0
C C132 2 0.1362 0.3445 0.3625 1.0
C C133 2 0.1369 0.1437 0.3813 1.0
C C134 2 0.1378 0.2093 0.2668 1.0
C C135 2 0.1447 0.3903 0.7663 1.0
C C136 2 0.1547 0.9654 0.7749 1.0
C C137 2 0.1562 0.4892 0.8840 1.0
C C138 2 0.1596 0.2895 0.8653 1.0
C C139 2 0.1621 0.4721 0.1670 1.0
C C140 2 0.1746 0.1599 0.6682 1.0
C C141 2 0.1764 0.3450 0.3148 1.0
C C142 2 0.1807 0.0671 0.1857 1.0
C C143 2 0.1860 0.5361 0.2928 1.0
C C144 2 0.1953 0.4573 0.4095 1.0
C C145 2 0.1987 0.2879 0.8169 1.0
C C146 2 0.1988 0.4368 0.7288 1.0
C C147 2 0.2046 0.2030 0.2339 1.0
C C148 2 0.2223 0.1836 0.9131 1.0
C C149 2 0.2291 0.0999 0.8003 1.0
C C150 2 0.2331 0.3902 0.2155 1.0
C C151 2 0.2346 0.0886 0.1477 1.0
C C152 2 0.2429 0.2698 0.7117 1.0
C C153 2 0.2467 0.9953 0.8979 1.0
C C154 2 0.2527 0.5319 0.2622 1.0
C C155 2 0.2692 0.1762 0.5498 1.0
C C156 2 0.2764 0.4623 0.6374 1.0
C C157 2 0.2850 0.1467 0.7621 1.0
C C158 2 0.2853 0.5086 0.0628 1.0
C C159 2 0.2875 0.0072 0.8518 1.0
C C160 2 0.2946 0.2145 0.1513 1.0
C C161 2 0.3167 0.3376 0.6875 1.0
C C162 2 0.3174 0.3523 0.1988 1.0
C C163 2 0.3266 0.4750 0.5960 1.0
C C164 2 0.3266 0.9763 0.7450 1.0
C C165 2 0.3442 0.2139 0.1099 1.0
C C166 2 0.3499 0.2866 0.5786 1.0
C C167 2 0.3533 0.5357 0.1845 1.0
C C168 2 0.3613 0.1688 0.6729 1.0
C C169 2 0.3657 0.0113 0.7001 1.0
C C170 2 0.3668 0.4107 0.0959 1.0
C C171 2 0.3724 0.8830 0.3701 1.0
C C172 2 0.3867 0.4524 0.7287 1.0
C C173 2 0.3904 0.2624 0.2453 1.0
C C174 2 0.3973 0.3040 0.5348 1.0
C C175 2 0.4060 0.1814 0.6288 1.0
C C176 2 0.4115 0.5150 0.1485 1.0
C C177 2 0.4241 0.0889 0.1283 1.0
C C178 2 0.4247 0.4061 0.0578 1.0
C C179 2 0.4267 0.9954 0.0340 1.0
C C180 2 0.4353 0.5863 0.4116 1.0
C C181 2 0.4409 0.4713 0.8873 1.0
C C182 2 0.4558 0.7770 0.3940 1.0
C C183 2 0.4772 0.0835 0.0881 1.0
C C184 2 0.4872 0.3853 0.5572 1.0
C C185 2 0.4971 0.2641 0.6495 1.0
C C186 2 0.4978 0.7811 0.9210 1.0
O O187 2 0.0966 0.1221 0.4235 1.0
O O188 2 0.1338 0.8365 0.4870 0.368
O O189 2 0.1586 0.8086 0.4858 0.632
O O190 2 0.1595 0.8450 0.0013 1.0
O O191 2 0.1867 0.1605 0.9573 1.0
O O192 2 0.2002 0.2474 0.5272 1.0
O O193 2 0.2224 0.4317 0.0337 1.0
O O194 2 0.2827 0.9977 0.5482 1.0
O O195 2 0.2907 0.6897 0.0660 1.0
]
|
[0.277,0.656,0.845,0.334,0.357,0.901,0.37,0.304,0.732,0.724,0.314,0.333,0.507,0.466,0.441,0.43,0.967,0.441,0.407,0.307,1.0,0.828,0.693,0.637,0.629,0.59,0.493,0.477,0.461,0.455,0.362,0.353,0.34,0.333,0.322,0.321,0.316,0.302,0.296,0.296]
|
COD
|
2230103
|
C64H92Co2N4O20
|
data_[Co4H184C128N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [12.0201]
_cell_length_b [20.7463]
_cell_length_c [17.6353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CoH46C32(NO5)2]
_chemical_formula_sum '[Co4 H184 C128 N8 O40]'
_cell_volume [3226.4554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.8108 0.1734 0.1176 1.0
Co Co1 2 0.9493 0.3262 0.1147 1.0
H H2 2 0.0014 0.0714 0.4463 1.0
H H3 2 0.0045 0.1358 0.3435 1.0
H H4 2 0.0047 0.1806 0.8309 1.0
H H5 2 0.0118 0.0023 0.5379 1.0
H H6 2 0.0293 0.3920 0.7622 1.0
H H7 2 0.0472 0.3951 0.9111 1.0
H H8 2 0.0485 0.1212 0.6311 1.0
H H9 2 0.0515 0.0174 0.7944 1.0
H H10 2 0.0808 0.4273 0.2828 1.0
H H11 2 0.0880 0.2127 0.0579 1.0
H H12 2 0.1080 0.1077 0.9727 1.0
H H13 2 0.1086 0.4321 0.5762 1.0
H H14 2 0.1153 0.4420 0.4910 1.0
H H15 2 0.1316 0.3207 0.6412 1.0
H H16 2 0.1511 0.3475 0.4218 1.0
H H17 2 0.1530 0.2616 0.5962 1.0
H H18 2 0.1655 0.2780 0.4630 1.0
H H19 2 0.1683 0.0258 0.7290 1.0
H H20 2 0.1791 0.2413 0.8226 1.0
H H21 2 0.1950 0.2188 0.7453 1.0
H H22 2 0.2068 0.3860 0.1366 1.0
H H23 2 0.2284 0.0135 0.8862 1.0
H H24 2 0.2417 0.0949 0.3362 1.0
H H25 2 0.2746 0.0206 0.0731 1.0
H H26 2 0.2757 0.0962 0.5895 1.0
H H27 2 0.2772 0.1155 0.2138 1.0
H H28 2 0.2773 0.4373 0.0445 1.0
H H29 2 0.2789 0.4970 0.3891 1.0
H H30 2 0.2862 0.1482 0.4162 1.0
H H31 2 0.2877 0.1736 0.9780 1.0
H H32 2 0.3270 0.1663 0.6229 1.0
H H33 2 0.3296 0.1140 0.7771 1.0
H H34 2 0.3420 0.1817 0.2155 1.0
H H35 2 0.3607 0.3256 0.6511 1.0
H H36 2 0.3725 0.1090 0.9986 1.0
H H37 2 0.3882 0.2558 0.4182 1.0
H H38 2 0.3925 0.0296 0.1606 1.0
H H39 2 0.3927 0.3361 0.1051 1.0
H H40 2 0.3929 0.4674 0.0650 1.0
H H41 2 0.3997 0.0724 0.8753 1.0
H H42 2 0.4045 0.4550 0.2362 1.0
H H43 2 0.4111 0.2680 0.3415 1.0
H H44 2 0.4180 0.4090 0.9312 1.0
H H45 2 0.4303 0.2688 0.1379 1.0
H H46 2 0.4334 0.4205 0.6009 1.0
H H47 2 0.4474 0.0374 0.3589 1.0
H H48 2 0.4667 0.2417 0.7793 1.0
H H49 2 0.4797 0.0694 0.5002 1.0
H H50 2 0.5449 0.1814 0.1252 1.0
H H51 2 0.5553 0.1194 0.2552 1.0
H H52 2 0.5570 0.1758 0.5637 1.0
H H53 2 0.5634 0.2414 0.7672 1.0
H H54 2 0.5850 0.3380 0.5722 1.0
H H55 2 0.6019 0.3436 0.7218 1.0
H H56 2 0.6142 0.2100 0.3642 1.0
H H57 2 0.6183 0.0551 0.4523 1.0
H H58 2 0.6185 0.1369 0.8864 1.0
H H59 2 0.6228 0.0723 0.7838 1.0
H H60 2 0.6299 0.3983 0.5441 1.0
H H61 2 0.6332 0.3488 0.0445 1.0
H H62 2 0.6481 0.2419 0.5078 1.0
H H63 2 0.6503 0.4745 0.3999 1.0
H H64 2 0.6541 0.0253 0.6937 1.0
H H65 2 0.6545 0.2113 0.2167 1.0
H H66 2 0.6604 0.4067 0.7883 1.0
H H67 2 0.6630 0.0434 0.0972 1.0
H H68 2 0.6690 0.2548 0.9729 1.0
H H69 2 0.6862 0.1399 0.5790 1.0
H H70 2 0.7206 0.4992 0.6500 1.0
H H71 2 0.7218 0.1609 0.4554 1.0
H H72 2 0.7313 0.4978 0.2439 1.0
H H73 2 0.7465 0.3541 0.4148 1.0
H H74 2 0.7579 0.3716 0.2812 1.0
H H75 2 0.7808 0.2486 0.9763 1.0
H H76 2 0.7814 0.2599 0.3461 1.0
H H77 2 0.7852 0.2739 0.7318 1.0
H H78 2 0.8278 0.3226 0.6320 1.0
H H79 2 0.8556 0.4600 0.0103 1.0
H H80 2 0.8616 0.4475 0.4148 1.0
H H81 2 0.8787 0.3780 0.5289 1.0
H H82 2 0.8985 0.4054 0.3090 1.0
H H83 2 0.9015 0.2661 0.5219 1.0
H H84 2 0.9045 0.4320 0.6616 1.0
H H85 2 0.9144 0.1204 0.7596 1.0
H H86 2 0.9341 0.4375 0.9062 1.0
H H87 2 0.9376 0.2236 0.4154 1.0
H H88 2 0.9399 0.0843 0.6366 1.0
H H89 2 0.9470 0.1949 0.6742 1.0
H H90 2 0.9563 0.2945 0.8045 1.0
H H91 2 0.9749 0.4867 0.8058 1.0
H H92 2 0.9849 0.2021 0.9594 1.0
H H93 2 0.9948 0.0627 0.1338 1.0
C C94 2 0.0093 0.1437 0.7993 1.0
C C95 2 0.0314 0.1667 0.7278 1.0
C C96 2 0.0351 0.1076 0.6770 1.0
C C97 2 0.0811 0.4133 0.5150 1.0
C C98 2 0.1039 0.3032 0.5792 1.0
C C99 2 0.1157 0.3194 0.4456 1.0
C C100 2 0.1407 0.1000 0.8834 1.0
C C101 2 0.1416 0.2072 0.2320 1.0
C C102 2 0.1452 0.0416 0.8332 1.0
C C103 2 0.1483 0.4325 0.2740 1.0
C C104 2 0.1570 0.3485 0.5415 1.0
C C105 2 0.1661 0.0636 0.7613 1.0
C C106 2 0.1814 0.2039 0.7906 1.0
C C107 2 0.2213 0.4084 0.1883 1.0
C C108 2 0.2680 0.4743 0.3389 1.0
C C109 2 0.2892 0.1366 0.9450 1.0
C C110 2 0.3031 0.1812 0.3131 1.0
C C111 2 0.3128 0.1294 0.3799 1.0
C C112 2 0.3141 0.1596 0.8746 1.0
C C113 2 0.3158 0.1004 0.8229 1.0
C C114 2 0.3417 0.4493 0.2489 1.0
C C115 2 0.3478 0.1499 0.2583 1.0
C C116 2 0.3717 0.4825 0.3291 1.0
C C117 2 0.4151 0.2356 0.3829 1.0
C C118 2 0.4680 0.1929 0.9366 1.0
C C119 2 0.4742 0.1024 0.4580 1.0
C C120 2 0.5057 0.4208 0.9461 1.0
C C121 2 0.5066 0.4754 0.9004 1.0
C C122 2 0.5082 0.1228 0.3367 1.0
C C123 2 0.5163 0.0725 0.4023 1.0
C C124 2 0.5765 0.2073 0.4627 1.0
C C125 2 0.5839 0.1568 0.5278 1.0
C C126 2 0.6190 0.1775 0.4058 1.0
C C127 2 0.6355 0.4174 0.6618 1.0
C C128 2 0.6358 0.3843 0.0135 1.0
C C129 2 0.6427 0.4893 0.9272 1.0
C C130 2 0.6541 0.3742 0.6008 1.0
C C131 2 0.6722 0.3793 0.7496 1.0
C C132 2 0.6988 0.1082 0.9178 1.0
C C133 2 0.7010 0.0695 0.8552 1.0
C C134 2 0.7250 0.0079 0.2260 1.0
C C135 2 0.7314 0.0494 0.1684 1.0
C C136 2 0.7435 0.4744 0.7058 1.0
C C137 2 0.7661 0.4496 0.9940 1.0
C C138 2 0.8161 0.3499 0.6716 1.0
C C139 2 0.8175 0.0267 0.8976 1.0
C C140 2 0.8247 0.0154 0.3330 1.0
C C141 2 0.8355 0.3534 0.8221 1.0
C C142 2 0.8531 0.3106 0.7597 1.0
C C143 2 0.8555 0.3598 0.4689 1.0
C C144 2 0.8602 0.3157 0.9066 1.0
C C145 2 0.8671 0.3765 0.3347 1.0
C C146 2 0.8905 0.2655 0.3991 1.0
C C147 2 0.9018 0.2866 0.2607 1.0
C C148 2 0.9056 0.4499 0.7772 1.0
C C149 2 0.9104 0.4054 0.4315 1.0
C C150 2 0.9188 0.0651 0.0621 1.0
C C151 2 0.9255 0.4074 0.7169 1.0
C C152 2 0.9295 0.0254 0.0048 1.0
C C153 2 0.9305 0.0648 0.3752 1.0
C C154 2 0.9311 0.1037 0.3128 1.0
C C155 2 0.9346 0.2950 0.4965 1.0
C C156 2 0.9432 0.3105 0.3591 1.0
C C157 2 0.9435 0.4105 0.8659 1.0
N N158 2 0.1235 0.3989 0.1992 1.0
N N159 2 0.7640 0.3967 0.0368 1.0
N N160 2 0.8060 0.1068 0.0211 1.0
N N161 2 0.8305 0.0978 0.2092 1.0
O O162 2 0.0395 0.1773 0.2198 1.0
O O163 2 0.0734 0.1929 0.0099 1.0
O O164 2 0.1188 0.2554 0.1790 1.0
O O165 2 0.1229 0.0771 0.9510 1.0
O O166 2 0.2700 0.1366 0.5795 1.0
O O167 2 0.3178 0.3591 0.6193 1.0
O O168 2 0.3392 0.0032 0.6252 1.0
O O169 2 0.3537 0.4302 0.0516 1.0
O O170 2 0.3647 0.2988 0.1063 1.0
O O171 2 0.4710 0.2396 0.7329 1.0
O O172 2 0.4820 0.2402 0.9000 1.0
O O173 2 0.4846 0.4433 0.5965 1.0
O O174 2 0.5482 0.0922 0.2854 1.0
O O175 2 0.5722 0.1903 0.1829 1.0
O O176 2 0.5783 0.1673 0.0231 1.0
O O177 2 0.7769 0.2515 0.0226 1.0
O O178 2 0.7939 0.2611 0.8824 1.0
O O179 2 0.8183 0.2381 0.2145 1.0
O O180 2 0.9400 0.3400 0.9941 1.0
O O181 2 0.9554 0.3191 0.2319 1.0
]
|
[0.261,0.261,0.243,0.179,0.243,0.179,0.082,0.457,0.251,0.581,0.58,0.405,0.519,0.519,0.567,0.568,0.404,0.351,0.352,0.629,1.0,0.995,0.803,0.792,0.772,0.743,0.712,0.657,0.541,0.537,0.525,0.497,0.494,0.489,0.477,0.477,0.463,0.459,0.443,0.422]
|
COD
|
2216373
|
C7H4O3
|
data_[H16C28O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2240]
_cell_length_b [8.9132]
_cell_length_c [6.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H4C7O3]
_chemical_formula_sum '[H16 C28 O12]'
_cell_volume [570.1017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1221 0.2823 0.7867 1.0
H H1 8 0.2492 0.4446 0.1740 1.0
C C2 8 0.0724 0.0725 0.2719 1.0
C C3 8 0.0735 0.1892 0.7722 1.0
C C4 8 0.1507 0.0564 0.7956 1.0
C C5 4 0.0000 0.3090 0.2500 1.0
O O6 8 0.1181 0.2212 0.2864 1.0
O O7 4 0.0000 0.4426 0.2500 1.0
]
|
[0.317,0.515,0.837,0.31,0.656,0.716,0.389,0.493,0.612,0.272,0.64,0.471,0.836,0.64,0.203,0.82,0.784,0.879,0.658,0.659,1.0,0.539,0.325,0.223,0.166,0.114,0.094,0.09,0.08,0.062,0.061,0.051,0.049,0.045,0.041,0.039,0.039,0.037,0.033,0.033]
|
COD
|
2231038
|
C14H16N4O2S
|
data_[H64C56S4N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5230]
_cell_length_b [13.8520]
_cell_length_c [7.5180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14S(N2O)2]
_chemical_formula_sum '[H64 C56 S4 N16 O8]'
_cell_volume [1382.0824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0069 0.5137 0.2547 1.0
H H1 4 0.0070 0.2455 0.0535 1.0
H H2 4 0.0660 0.1310 0.8177 1.0
H H3 4 0.0858 0.1393 0.4006 1.0
H H4 4 0.0929 0.0639 0.9937 1.0
H H5 4 0.1522 0.1632 0.9840 1.0
H H6 4 0.1658 0.7447 0.9570 1.0
H H7 4 0.2569 0.6104 0.6722 1.0
H H8 4 0.2748 0.1705 0.5160 1.0
H H9 4 0.2763 0.2358 0.3408 1.0
H H10 4 0.3249 0.6802 0.0519 1.0
H H11 4 0.3329 0.6216 0.5345 1.0
H H12 4 0.3591 0.6703 0.7309 1.0
H H13 4 0.3640 0.2465 0.5159 1.0
H H14 4 0.4090 0.0762 0.8190 1.0
H H15 4 0.4996 0.1407 0.8660 1.0
C C16 4 0.0155 0.1352 0.3984 1.0
C C17 4 0.0311 0.7038 0.0118 1.0
C C18 4 0.0400 0.5605 0.1946 1.0
C C19 4 0.1205 0.1080 0.9136 1.0
C C20 4 0.1340 0.6975 0.0186 1.0
C C21 4 0.1439 0.5525 0.2019 1.0
C C22 4 0.1927 0.6236 0.1137 1.0
C C23 4 0.3002 0.6276 0.1118 1.0
C C24 4 0.3181 0.2011 0.4415 1.0
C C25 4 0.3241 0.0457 0.2993 1.0
C C26 4 0.3280 0.6144 0.6622 1.0
C C27 4 0.4659 0.5657 0.1861 1.0
C C28 4 0.4812 0.1416 0.3819 1.0
C C29 4 0.4817 0.5166 0.7398 1.0
S S30 4 0.2130 0.0455 0.8136 1.0
N N31 4 0.3630 0.5636 0.1873 1.0
N N32 4 0.3768 0.1268 0.3696 1.0
N N33 4 0.3804 0.5261 0.7355 1.0
N N34 4 0.4701 0.0877 0.8274 1.0
O O35 4 0.2338 0.0378 0.2932 1.0
O O36 4 0.4811 0.7180 0.0501 1.0
]
|
[0.16,0.265,0.617,0.755,0.273,0.365,0.862,0.234,0.477,0.142,0.417,0.981,0.636,0.482,0.717,0.195,0.34,0.583,0.527,0.45,1.0,0.854,0.54,0.377,0.37,0.369,0.361,0.342,0.291,0.276,0.269,0.255,0.252,0.249,0.234,0.223,0.221,0.191,0.187,0.182]
|
COD
|
2013992
|
C16H13N3
|
data_[H52C64N12]
loop_
_atom_type_symbol
_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 [7.8263]
_cell_length_b [10.8009]
_cell_length_c [15.7878]
_cell_angle_alpha [83.4570]
_cell_angle_beta [77.0390]
_cell_angle_gamma [82.3260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C16N3]
_chemical_formula_sum '[H52 C64 N12]'
_cell_volume [1284.0271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0273 0.2196 0.6167 1.0
H H1 2 0.0436 0.4319 0.6069 1.0
H H2 2 0.0513 0.6900 0.2216 1.0
H H3 2 0.0610 0.3378 0.3921 1.0
H H4 2 0.0644 0.6188 0.0882 1.0
H H5 2 0.0772 0.8669 0.7728 1.0
H H6 2 0.0873 0.2450 0.1112 1.0
H H7 2 0.1063 0.0147 0.6555 1.0
H H8 2 0.1480 0.8791 0.2294 1.0
H H9 2 0.1855 0.7336 0.9616 1.0
H H10 2 0.2290 0.4462 0.2759 1.0
H H11 2 0.2429 0.3991 0.1354 1.0
H H12 2 0.2519 0.1266 0.9799 1.0
H H13 2 0.2597 0.9986 0.1033 1.0
H H14 2 0.2739 0.5186 0.5114 1.0
H H15 2 0.3035 0.5248 0.7051 1.0
H H16 2 0.3241 0.3081 0.7182 1.0
H H17 2 0.3260 0.7210 0.3912 1.0
H H18 2 0.3432 0.6302 0.8164 1.0
H H19 2 0.3970 0.8411 0.3389 1.0
H H20 2 0.3989 0.5201 0.9432 1.0
H H21 2 0.4110 0.3047 0.9593 1.0
H H22 2 0.4180 0.0687 0.3265 1.0
H H23 2 0.4480 0.1900 0.2646 1.0
H H24 2 0.4702 0.1792 0.4326 1.0
H H25 2 0.4891 0.3915 0.4260 1.0
C C26 2 0.0159 0.8040 0.7626 1.0
C C27 2 0.0241 0.7777 0.6777 1.0
C C28 2 0.0673 0.3178 0.3356 1.0
C C29 2 0.0830 0.2628 0.1679 1.0
C C30 2 0.0968 0.7377 0.1707 1.0
C C31 2 0.1058 0.6947 0.0911 1.0
C C32 2 0.1199 0.2539 0.5774 1.0
C C33 2 0.1229 0.8513 0.6012 1.0
C C34 2 0.1299 0.3810 0.5720 1.0
C C35 2 0.1455 0.9757 0.6040 1.0
C C36 2 0.1544 0.8503 0.1753 1.0
C C37 2 0.1672 0.3833 0.2662 1.0
C C38 2 0.1751 0.3553 0.1824 1.0
C C39 2 0.1766 0.7642 0.0154 1.0
C C40 2 0.2222 0.9216 0.0997 1.0
C C41 2 0.2277 0.0408 0.5285 1.0
C C42 2 0.2345 0.8792 0.0187 1.0
C C43 2 0.2457 0.1761 0.5251 1.0
C C44 2 0.2662 0.8623 0.4585 1.0
C C45 2 0.2672 0.4328 0.5152 1.0
C C46 2 0.3024 0.0825 0.9314 1.0
C C47 2 0.3105 0.9534 0.9368 1.0
C C48 2 0.3264 0.4802 0.7561 1.0
C C49 2 0.3369 0.3503 0.7641 1.0
C C50 2 0.3495 0.5432 0.8225 1.0
C C51 2 0.3667 0.2834 0.8411 1.0
C C52 2 0.3714 0.1448 0.8518 1.0
C C53 2 0.3821 0.4774 0.8983 1.0
C C54 2 0.3841 0.2295 0.4682 1.0
C C55 2 0.3899 0.3485 0.9077 1.0
C C56 2 0.3950 0.3568 0.4638 1.0
C C57 2 0.4498 0.9563 0.7938 1.0
N N58 2 0.1831 0.7934 0.5279 1.0
N N59 2 0.2906 0.9839 0.4544 1.0
N N60 2 0.3263 0.8036 0.3842 1.0
N N61 2 0.3855 0.8885 0.8680 1.0
N N62 2 0.4433 0.0821 0.7813 1.0
N N63 2 0.4727 0.1082 0.2755 1.0
]
|
[0.265,0.238,0.294,0.193,0.282,0.501,0.304,0.236,0.226,0.151,0.58,0.29,0.469,0.255,0.543,0.267,0.596,0.092,0.428,0.513,1.0,0.294,0.192,0.137,0.093,0.078,0.076,0.072,0.066,0.065,0.065,0.053,0.051,0.05,0.048,0.047,0.045,0.043,0.043,0.043]
|
COD
|
2226345
|
C20H20FNO3S
|
data_[H40C40S2N2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9100]
_cell_length_b [9.9430]
_cell_length_c [12.4500]
_cell_angle_alpha [112.9380]
_cell_angle_beta [90.6440]
_cell_angle_gamma [92.5910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C20SNO3F]
_chemical_formula_sum '[H40 C40 S2 N2 O6 F2]'
_cell_volume [900.3898]
_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 0.0106 0.1175 0.1555 1.0
H H1 2 0.0186 0.2836 0.2392 1.0
H H2 2 0.0187 0.1993 0.5910 1.0
H H3 2 0.0755 0.4450 0.6787 1.0
H H4 2 0.2054 0.9357 0.7013 1.0
H H5 2 0.2315 0.5659 0.5863 1.0
H H6 2 0.2443 0.6929 0.8984 1.0
H H7 2 0.2446 0.0281 0.0289 1.0
H H8 2 0.2468 0.0502 0.2343 1.0
H H9 2 0.2590 0.0659 0.6571 1.0
H H10 2 0.3115 0.7632 0.5312 1.0
H H11 2 0.3146 0.1333 0.8986 1.0
H H12 2 0.3229 0.4387 0.3990 1.0
H H13 2 0.3651 0.8935 0.4870 1.0
H H14 2 0.3699 0.2833 0.0004 1.0
H H15 2 0.4093 0.3749 0.8139 1.0
H H16 2 0.4268 0.1029 0.0675 1.0
H H17 2 0.4526 0.9906 0.3454 1.0
H H18 2 0.4909 0.4194 0.7175 1.0
H H19 2 0.4953 0.4716 0.1514 1.0
C C20 2 0.0065 0.2523 0.0677 1.0
C C21 2 0.0600 0.2134 0.1670 1.0
C C22 2 0.0798 0.2488 0.5530 1.0
C C23 2 0.1132 0.2458 0.9825 1.0
C C24 2 0.1144 0.3933 0.6044 1.0
C C25 2 0.1373 0.1751 0.4420 1.0
C C26 2 0.1564 0.7042 0.9497 1.0
C C27 2 0.1688 0.6812 0.0487 1.0
C C28 2 0.2063 0.4658 0.5491 1.0
C C29 2 0.2270 0.2404 0.3819 1.0
C C30 2 0.2618 0.3892 0.4370 1.0
C C31 2 0.2829 0.9711 0.6571 1.0
C C32 2 0.2907 0.1988 0.9774 1.0
C C33 2 0.2929 0.1515 0.2608 1.0
C C34 2 0.3087 0.1214 0.0600 1.0
C C35 2 0.3386 0.6352 0.1886 1.0
C C36 2 0.3480 0.8650 0.5524 1.0
C C37 2 0.4630 0.9356 0.6573 1.0
C C38 2 0.4853 0.1556 0.2809 1.0
C C39 2 0.4971 0.5727 0.2034 1.0
S S40 2 0.0172 0.2906 0.8761 1.0
N N41 2 0.2459 0.2125 0.1760 1.0
O O42 2 0.2404 0.6812 0.2594 1.0
O O43 2 0.3121 0.6278 0.0798 1.0
O O44 2 0.4151 0.7686 0.7464 1.0
F F45 2 0.1076 0.0290 0.3950 1.0
]
|
[0.262,0.239,0.209,0.27,0.349,0.255,0.216,0.391,0.149,0.434,0.463,0.517,0.365,0.163,0.267,0.3,0.421,0.297,0.47,0.318,1.0,0.64,0.415,0.382,0.363,0.311,0.281,0.22,0.219,0.179,0.156,0.15,0.146,0.143,0.134,0.133,0.13,0.111,0.109,0.106]
|
COD
|
2108108
|
C30H48N6O11
|
data_[H96C60N12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3630]
_cell_length_b [9.3940]
_cell_length_c [21.6480]
_cell_angle_alpha [78.3620]
_cell_angle_beta [88.6640]
_cell_angle_gamma [83.5470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H48C30N6O11]
_chemical_formula_sum '[H96 C60 N12 O22]'
_cell_volume [1655.1930]
_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 0.0018 0.6466 0.4671 1.0
H H1 2 0.0249 0.7091 0.9831 1.0
H H2 2 0.0394 0.3816 0.4591 1.0
H H3 2 0.0461 0.4623 0.8069 1.0
H H4 2 0.0541 0.8936 0.1089 1.0
H H5 2 0.0590 0.8633 0.9980 1.0
H H6 2 0.0656 0.9000 0.7467 1.0
H H7 2 0.0687 0.1875 0.3857 1.0
H H8 2 0.0690 0.7474 0.1620 1.0
H H9 2 0.0737 0.9094 0.6202 1.0
H H10 2 0.0766 0.2213 0.5017 1.0
H H11 2 0.0895 0.0703 0.3410 1.0
H H12 2 0.1265 0.4914 0.1651 1.0
H H13 2 0.1346 0.9106 0.4568 1.0
H H14 2 0.1431 0.3887 0.0594 1.0
H H15 2 0.1860 0.9950 0.8422 1.0
H H16 2 0.1924 0.5052 0.6620 1.0
H H17 2 0.2211 0.1189 0.6977 1.0
H H18 2 0.2301 0.6749 0.2988 1.0
H H19 2 0.2304 0.7783 0.4299 1.0
H H20 2 0.2350 0.8495 0.7169 1.0
H H21 2 0.2358 0.6147 0.7854 1.0
H H22 2 0.2435 0.7429 0.8235 1.0
H H23 2 0.2464 0.2403 0.7378 1.0
H H24 2 0.2580 0.0760 0.8830 1.0
H H25 2 0.2681 0.3263 0.1159 1.0
H H26 2 0.2809 0.3492 0.3218 1.0
H H27 2 0.2865 0.2428 0.2308 1.0
H H28 2 0.3029 0.5159 0.6002 1.0
H H29 2 0.3034 0.9893 0.2460 1.0
H H30 2 0.3065 0.8129 0.0661 1.0
H H31 2 0.3137 0.5912 0.9654 1.0
H H32 2 0.3240 0.8346 0.1371 1.0
H H33 2 0.3281 0.7368 0.6087 1.0
H H34 2 0.3383 0.4555 0.2601 1.0
H H35 2 0.3534 0.9153 0.5229 1.0
H H36 2 0.3694 0.4202 0.5284 1.0
H H37 2 0.4106 0.9400 0.4509 1.0
H H38 2 0.4231 0.8901 0.2981 1.0
H H39 2 0.4279 0.0832 0.1185 1.0
H H40 2 0.4438 0.4905 0.8616 1.0
H H41 2 0.4440 0.3308 0.8463 1.0
H H42 2 0.4525 0.3502 0.9179 1.0
H H43 2 0.4531 0.0467 0.0496 1.0
H H44 2 0.4716 0.6418 0.4311 1.0
H H45 2 0.4734 0.8248 0.6218 1.0
H H46 2 0.4774 0.2478 0.2266 1.0
H H47 2 0.4939 0.9859 0.2360 1.0
C C48 2 0.0021 0.3113 0.4949 1.0
C C49 2 0.0091 0.4919 0.1599 1.0
C C50 2 0.0093 0.2177 0.9907 1.0
C C51 2 0.0130 0.1411 0.3571 1.0
C C52 2 0.0242 0.2655 0.6989 1.0
C C53 2 0.0427 0.4169 0.9055 1.0
C C54 2 0.0452 0.2471 0.1336 1.0
C C55 2 0.0958 0.7886 0.1177 1.0
C C56 2 0.1172 0.7014 0.2998 1.0
C C57 2 0.1348 0.8149 0.7367 1.0
C C58 2 0.1742 0.7023 0.7965 1.0
C C59 2 0.1839 0.2998 0.0902 1.0
C C60 2 0.1858 0.1580 0.0051 1.0
C C61 2 0.1997 0.2243 0.6985 1.0
C C62 2 0.2141 0.8231 0.4675 1.0
C C63 2 0.2776 0.7753 0.1105 1.0
C C64 2 0.2922 0.4623 0.6441 1.0
C C65 2 0.3374 0.2389 0.5975 1.0
C C66 2 0.3691 0.3634 0.2907 1.0
C C67 2 0.3725 0.8673 0.4863 1.0
C C68 2 0.3817 0.6672 0.9553 1.0
C C69 2 0.3849 0.2384 0.2559 1.0
C C70 2 0.4070 0.9824 0.2673 1.0
C C71 2 0.4215 0.1260 0.0728 1.0
C C72 2 0.4369 0.3295 0.5477 1.0
C C73 2 0.4384 0.4822 0.6831 1.0
C C74 2 0.4449 0.7278 0.6175 1.0
C C75 2 0.4589 0.3232 0.4375 1.0
C C76 2 0.4666 0.7620 0.9427 1.0
C C77 2 0.4860 0.3873 0.8745 1.0
N N78 2 0.0139 0.7144 0.0761 1.0
N N79 2 0.0297 0.6583 0.8325 1.0
N N80 2 0.2548 0.1889 0.0563 1.0
N N81 2 0.2791 0.3088 0.6440 1.0
N N82 2 0.4831 0.6207 0.6760 1.0
N N83 2 0.4995 0.7449 0.5026 1.0
O O84 2 0.0050 0.1233 0.1368 1.0
O O85 2 0.0533 0.7497 0.6945 1.0
O O86 2 0.1240 0.4671 0.9412 1.0
O O87 2 0.1552 0.7213 0.5183 1.0
O O88 2 0.2577 0.0782 0.9721 1.0
O O89 2 0.2646 0.0544 0.8423 1.0
O O90 2 0.3155 0.1119 0.5960 1.0
O O91 2 0.3418 0.6265 0.1290 1.0
O O92 2 0.3520 0.4262 0.4258 1.0
O O93 2 0.4079 0.1018 0.2988 1.0
O O94 2 0.4980 0.6240 0.2793 1.0
]
|
[0.334,0.484,0.205,0.272,0.447,0.27,0.473,0.314,0.285,0.52,0.385,0.232,0.351,0.237,0.28,0.332,0.406,0.298,0.318,0.382,1.0,0.628,0.624,0.609,0.575,0.554,0.545,0.54,0.506,0.486,0.472,0.429,0.422,0.422,0.417,0.407,0.392,0.387,0.373,0.356]
|
COD
|
2201978
|
C30H29O5P
|
data_[P2H58C60O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [13.6120]
_cell_length_b [5.8536]
_cell_length_c [16.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [PH29(C6O)5]
_chemical_formula_sum '[P2 H58 C60 O10]'
_cell_volume [1242.9039]
_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 0.4978 0.6966 0.3014 1.0
H H1 2 0.0484 0.0246 0.2107 1.0
H H2 2 0.0521 0.9841 0.4370 1.0
H H3 2 0.0567 0.3714 0.9497 1.0
H H4 2 0.0644 0.1209 0.6617 1.0
H H5 2 0.0880 0.6638 0.3110 1.0
H H6 2 0.0919 0.0594 0.8786 1.0
H H7 2 0.1012 0.3122 0.5193 1.0
H H8 2 0.1098 0.4940 0.7660 1.0
H H9 2 0.1140 0.3691 0.0990 1.0
H H10 2 0.1653 0.7911 0.7005 1.0
H H11 2 0.1659 0.6722 0.4681 1.0
H H12 2 0.1890 0.7561 0.9571 1.0
H H13 2 0.2300 0.0591 0.3581 1.0
H H14 2 0.2473 0.7494 0.1046 1.0
H H15 2 0.2647 0.3302 0.6370 1.0
H H16 2 0.2737 0.4369 0.4095 1.0
H H17 2 0.2918 0.4114 0.9496 1.0
H H18 2 0.3171 0.6861 0.8584 1.0
H H19 2 0.3221 0.4061 0.1881 1.0
H H20 2 0.3295 0.6529 0.3017 1.0
H H21 2 0.3310 0.6882 0.5818 1.0
H H22 2 0.3479 0.0202 0.3610 1.0
H H23 2 0.3566 0.2638 0.4752 1.0
H H24 2 0.3880 0.0723 0.9751 1.0
H H25 2 0.4050 0.2347 0.2548 1.0
H H26 2 0.4296 0.6116 0.7862 1.0
H H27 2 0.4459 0.5820 0.4458 1.0
H H28 2 0.4844 0.3473 0.4183 1.0
H H29 2 0.4993 0.9971 0.9047 1.0
C C30 2 0.0252 0.1469 0.2362 1.0
C C31 2 0.0421 0.0000 0.6885 1.0
C C32 2 0.0491 0.5248 0.2964 1.0
C C33 2 0.0682 0.6291 0.7493 1.0
C C34 2 0.0850 0.3503 0.2601 1.0
C C35 2 0.0952 0.2441 0.9816 1.0
C C36 2 0.1019 0.8054 0.7109 1.0
C C37 2 0.1166 0.0605 0.9394 1.0
C C38 2 0.1191 0.9908 0.4838 1.0
C C39 2 0.1299 0.2436 0.0703 1.0
C C40 2 0.1481 0.1849 0.5329 1.0
C C41 2 0.1734 0.8815 0.9860 1.0
C C42 2 0.1865 0.8065 0.5021 1.0
C C43 2 0.1878 0.0602 0.1171 1.0
C C44 2 0.2085 0.8776 0.0736 1.0
C C45 2 0.2448 0.1977 0.6020 1.0
C C46 2 0.2567 0.2273 0.2612 1.0
C C47 2 0.2839 0.8150 0.5693 1.0
C C48 2 0.2910 0.1352 0.3510 1.0
C C49 2 0.3118 0.0091 0.6179 1.0
C C50 2 0.3322 0.3280 0.4166 1.0
C C51 2 0.3397 0.3827 0.9221 1.0
C C52 2 0.3471 0.3453 0.2472 1.0
C C53 2 0.3540 0.5447 0.8669 1.0
C C54 2 0.3893 0.5426 0.3121 1.0
C C55 2 0.3956 0.1816 0.9363 1.0
C C56 2 0.4209 0.5024 0.8246 1.0
C C57 2 0.4232 0.4523 0.4052 1.0
C C58 2 0.4618 0.1380 0.8951 1.0
C C59 2 0.4754 0.2947 0.8397 1.0
O O60 2 0.1743 0.3938 0.2442 1.0
O O61 2 0.2211 0.0327 0.2045 1.0
O O62 2 0.4106 0.0132 0.6878 1.0
O O63 2 0.4551 0.7453 0.2012 1.0
O O64 2 0.4663 0.3969 0.6426 1.0
]
|
[0.363,0.305,0.206,0.186,0.12,0.172,0.349,0.36,0.532,0.548,0.206,0.305,0.718,0.532,0.711,0.523,0.582,0.72,0.391,0.185,1.0,0.717,0.63,0.593,0.546,0.54,0.483,0.472,0.445,0.437,0.423,0.419,0.417,0.417,0.415,0.411,0.409,0.352,0.347,0.34]
|
COD
|
2102736
|
C6H4Cl2
|
data_[H16C24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9274]
_cell_length_b [10.5678]
_cell_length_c [15.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H2C3Cl]
_chemical_formula_sum '[H16 C24 Cl8]'
_cell_volume [626.5109]
_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 0.2811 0.5425 0.5705 1.0
H H1 4 0.3589 0.1330 0.5118 1.0
H H2 4 0.3606 0.6751 0.4567 1.0
H H3 4 0.4721 0.5963 0.7159 1.0
C C4 4 0.2750 0.1531 0.3780 1.0
C C5 4 0.3405 0.2366 0.3131 1.0
C C6 4 0.3920 0.6195 0.5830 1.0
C C7 4 0.3929 0.1874 0.4659 1.0
C C8 4 0.4391 0.6978 0.5150 1.0
C C9 4 0.4959 0.1512 0.8299 1.0
Cl Cl10 4 0.0816 0.0096 0.3585 1.0
Cl Cl11 4 0.1947 0.1968 0.2058 1.0
]
|
[0.287,0.285,0.271,0.269,0.316,0.553,0.314,0.316,0.576,0.554,0.186,0.381,0.288,0.55,0.414,0.65,0.608,0.758,0.383,0.581,1.0,0.96,0.663,0.552,0.52,0.501,0.488,0.46,0.326,0.279,0.274,0.261,0.253,0.253,0.243,0.212,0.204,0.195,0.184,0.182]
|
COD
|
2213628
|
C6H15NO5S
|
data_[H60C24S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6090]
_cell_length_b [9.9590]
_cell_length_c [11.1440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C6SNO5]
_chemical_formula_sum '[H60 C24 S4 N4 O20]'
_cell_volume [953.3639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0350 0.0570 0.3900 0.419
H H1 4 0.0430 0.0570 0.5932 0.419
H H2 4 0.0796 0.0798 0.2249 0.581
H H3 4 0.1084 0.0572 0.3438 0.581
H H4 4 0.1430 0.1560 0.8220 1.0
H H5 4 0.1600 0.7180 0.6350 1.0
H H6 4 0.1670 0.5550 0.2370 1.0
H H7 4 0.1690 0.7450 0.8480 1.0
H H8 4 0.1840 0.5510 0.4480 1.0
H H9 4 0.2520 0.6030 0.6980 1.0
H H10 4 0.2860 0.6090 0.0490 1.0
H H11 4 0.3290 0.1820 0.8490 1.0
H H12 4 0.3570 0.7470 0.8530 1.0
H H13 4 0.3640 0.5290 0.4430 1.0
H H14 4 0.3870 0.0440 0.6843 1.0
H H15 4 0.4700 0.6130 0.0520 1.0
H H16 4 0.4870 0.5650 0.2602 1.0
C C17 4 0.2415 0.1396 0.8825 1.0
C C18 4 0.2543 0.6957 0.6852 1.0
C C19 4 0.2590 0.7317 0.3044 1.0
C C20 4 0.2636 0.5095 0.4011 1.0
C C21 4 0.3824 0.6306 0.0948 1.0
C C22 4 0.3924 0.5479 0.2084 1.0
S S23 4 0.2162 0.2206 0.0227 1.0
N N24 4 0.2598 0.5831 0.2829 1.0
O O25 4 0.0002 0.0124 0.6470 0.419
O O26 4 0.0415 0.0437 0.2855 0.581
O O27 4 0.0756 0.1683 0.0661 1.0
O O28 4 0.2055 0.1377 0.4929 1.0
O O29 4 0.3532 0.1928 0.0994 1.0
O O30 4 0.3835 0.7294 0.6195 1.0
]
|
[0.65,0.578,0.522,0.634,0.415,0.502,0.495,0.394,0.38,0.171,0.592,0.486,0.694,0.357,0.969,0.656,0.819,0.637,0.619,0.566,1.0,0.845,0.681,0.677,0.634,0.614,0.593,0.567,0.564,0.562,0.549,0.53,0.515,0.514,0.51,0.506,0.485,0.483,0.477,0.46]
|
COD
|
2103938
|
C24H11N5O8S4
|
data_[H44C96S16N20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2489]
_cell_length_b [12.6920]
_cell_length_c [13.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C24S4N5O8]
_chemical_formula_sum '[H44 C96 S16 N20 O32]'
_cell_volume [2586.5706]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0278 0.4952 0.0208 0.5
H H1 8 0.0595 0.4932 0.4216 0.5
H H2 8 0.0616 0.3962 0.9727 0.5
H H3 8 0.1751 0.2499 0.0688 1.0
H H4 8 0.1826 0.0382 0.8501 1.0
H H5 8 0.2392 0.3974 0.8804 1.0
H H6 8 0.2486 0.2685 0.3624 1.0
C C7 8 0.0372 0.0302 0.0177 1.0
C C8 8 0.0496 0.1646 0.2718 1.0
C C9 8 0.0699 0.4705 0.9845 0.5
C C10 8 0.0772 0.0580 0.2893 1.0
C C11 8 0.0810 0.1819 0.7799 1.0
C C12 8 0.1177 0.2407 0.2955 1.0
C C13 8 0.1490 0.1833 0.0616 1.0
C C14 8 0.1657 0.0319 0.3380 1.0
C C15 8 0.1751 0.4175 0.5830 0.5
C C16 8 0.1990 0.0978 0.0905 1.0
C C17 8 0.2052 0.2158 0.3448 1.0
C C18 8 0.2283 0.1113 0.3682 1.0
C C19 4 0.0000 0.0113 0.7500 1.0
C C20 4 0.0000 0.1200 0.7500 1.0
S S21 8 0.0339 0.1676 0.0101 1.0
S S22 8 0.1444 0.0228 0.5716 1.0
N N23 8 0.1035 0.3499 0.2591 1.0
N N24 8 0.1440 0.2330 0.8019 1.0
N N25 8 0.1810 0.4095 0.5688 0.5
O O26 8 0.0487 0.3642 0.1789 1.0
O O27 8 0.1159 0.3513 0.5616 0.5
O O28 8 0.1321 0.3341 0.5386 0.5
O O29 8 0.1498 0.4188 0.3086 1.0
O O30 8 0.1603 0.4902 0.0415 0.5
O O31 8 0.1638 0.4928 0.0662 0.5
]
|
[0.389,0.823,0.479,0.277,0.321,0.415,0.296,0.518,0.529,0.557,0.638,0.568,0.801,0.133,0.473,0.631,0.638,0.336,0.641,0.919,1.0,0.182,0.128,0.086,0.085,0.072,0.062,0.059,0.058,0.057,0.052,0.05,0.05,0.049,0.046,0.044,0.043,0.042,0.041,0.041]
|
COD
|
1529221
|
C8H14N4O8S2Sr
|
data_[Sr4H56C32S8N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9753]
_cell_length_b [7.2255]
_cell_length_c [20.0531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrH14C8S2(NO2)4]
_chemical_formula_sum '[Sr4 H56 C32 S8 N16 O32]'
_cell_volume [1535.1267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2147 0.2359 0.5241 1.0
H H1 4 0.0054 0.5600 0.9474 1.0
H H2 4 0.0260 0.5260 0.5610 1.0
H H3 4 0.0599 0.1770 0.1957 1.0
H H4 4 0.0650 0.6740 0.5980 1.0
H H5 4 0.1170 0.6490 0.9700 1.0
H H6 4 0.1385 0.6731 0.2637 1.0
H H7 4 0.3024 0.5940 0.1374 1.0
H H8 4 0.3139 0.5550 0.6479 1.0
H H9 4 0.3454 0.2088 0.4140 1.0
H H10 4 0.3820 0.6040 0.1170 1.0
H H11 4 0.3822 0.5550 0.6202 1.0
H H12 4 0.3868 0.1921 0.7389 1.0
H H13 4 0.4188 0.6945 0.4840 1.0
H H14 4 0.4696 0.6933 0.8134 1.0
C C15 4 0.1877 0.1779 0.3102 1.0
C C16 4 0.2082 0.2446 0.1994 1.0
C C17 4 0.2640 0.6711 0.3787 1.0
C C18 4 0.2897 0.7424 0.2702 1.0
C C19 4 0.3370 0.2237 0.7567 1.0
C C20 4 0.3913 0.2388 0.8394 1.0
C C21 4 0.4179 0.7273 0.8295 1.0
C C22 4 0.4699 0.7467 0.9120 1.0
S S23 4 0.1004 0.1089 0.3428 1.0
S S24 4 0.1715 0.6025 0.4080 1.0
N N25 4 0.1394 0.1964 0.2303 1.0
N N26 4 0.2178 0.6920 0.2992 1.0
N N27 4 0.3126 0.2147 0.3626 1.0
N N28 4 0.3879 0.7042 0.4330 1.0
O O29 4 0.0067 0.6256 0.5587 1.0
O O30 4 0.0846 0.5634 0.9808 1.0
O O31 4 0.1480 0.2478 0.6224 1.0
O O32 4 0.2343 0.7448 0.6941 1.0
O O33 4 0.3325 0.0019 0.1230 1.0
O O34 4 0.3427 0.5311 0.1243 1.0
O O35 4 0.4147 0.2238 0.5295 1.0
O O36 4 0.4925 0.7142 0.6034 1.0
]
|
[0.152,0.617,0.53,0.719,0.299,0.74,0.895,0.799,0.638,0.871,0.407,0.347,0.719,0.278,0.204,0.314,0.379,0.901,0.378,0.335,1.0,0.481,0.481,0.378,0.373,0.343,0.326,0.308,0.301,0.3,0.29,0.28,0.263,0.253,0.247,0.238,0.234,0.231,0.229,0.229]
|
COD
|
2205018
|
C84H80Ce2N10O20
|
data_[Ce2H80C84N10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.7500]
_cell_length_b [13.5120]
_cell_length_c [14.0680]
_cell_angle_alpha [65.4300]
_cell_angle_beta [86.2640]
_cell_angle_gamma [81.6630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeH40C42(NO2)5]
_chemical_formula_sum '[Ce2 H80 C84 N10 O20]'
_cell_volume [2009.7884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0340 0.1548 0.4264 1.0
H H1 2 0.0064 0.9417 0.8052 1.0
H H2 2 0.0229 0.4209 0.0809 1.0
H H3 2 0.0296 0.1991 0.9260 1.0
H H4 2 0.0405 0.3228 0.0477 1.0
H H5 2 0.0754 0.8642 0.0218 1.0
H H6 2 0.0868 0.3322 0.7083 1.0
H H7 2 0.0895 0.7637 0.1308 1.0
H H8 2 0.0956 0.6675 0.3772 1.0
H H9 2 0.1191 0.0379 0.2363 1.0
H H10 2 0.1638 0.6163 0.6878 1.0
H H11 2 0.2100 0.5661 0.9096 1.0
H H12 2 0.2117 0.4289 0.7431 1.0
H H13 2 0.2240 0.7971 0.3276 1.0
H H14 2 0.2250 0.1590 0.8320 1.0
H H15 2 0.2327 0.9869 0.0221 1.0
H H16 2 0.2408 0.4044 0.2176 1.0
H H17 2 0.2577 0.5760 0.4623 1.0
H H18 2 0.2630 0.8707 0.7025 1.0
H H19 2 0.2708 0.7176 0.9202 1.0
H H20 2 0.2800 0.1810 0.9030 1.0
H H21 2 0.2898 0.1260 0.5520 1.0
H H22 2 0.3000 0.9550 0.8091 1.0
H H23 2 0.3054 0.5527 0.2270 1.0
H H24 2 0.3223 0.7081 0.0779 1.0
H H25 2 0.3630 0.1075 0.2357 1.0
H H26 2 0.3748 0.3814 0.9225 1.0
H H27 2 0.3751 0.8466 0.4422 1.0
H H28 2 0.3796 0.6072 0.7690 1.0
H H29 2 0.3833 0.3962 0.5530 1.0
H H30 2 0.4002 0.1857 0.3463 1.0
H H31 2 0.4017 0.3588 0.0380 1.0
H H32 2 0.4076 0.9381 0.4726 1.0
H H33 2 0.4150 0.2096 0.6056 1.0
H H34 2 0.4164 0.7370 0.3261 1.0
H H35 2 0.4206 0.2624 0.0019 1.0
H H36 2 0.4265 0.9278 0.0208 1.0
H H37 2 0.4570 0.5326 0.7231 1.0
H H38 2 0.4813 0.1980 0.8282 1.0
H H39 2 0.4869 0.9691 0.8352 1.0
H H40 2 0.4908 0.3769 0.2575 1.0
C C41 2 0.0041 0.9013 0.1405 1.0
C C42 2 0.0120 0.9431 0.3442 1.0
C C43 2 0.0321 0.5392 0.3663 1.0
C C44 2 0.0379 0.8257 0.0870 1.0
C C45 2 0.0543 0.0018 0.2343 1.0
C C46 2 0.0575 0.4244 0.3958 1.0
C C47 2 0.0588 0.2734 0.2042 1.0
C C48 2 0.0692 0.4077 0.6867 1.0
C C49 2 0.0706 0.3523 0.0916 1.0
C C50 2 0.1117 0.5925 0.3949 1.0
C C51 2 0.1130 0.5769 0.6744 1.0
C C52 2 0.1433 0.4642 0.7078 1.0
C C53 2 0.1616 0.3654 0.4504 1.0
C C54 2 0.2076 0.5383 0.4458 1.0
C C55 2 0.2092 0.8948 0.1748 1.0
C C56 2 0.2237 0.4689 0.0631 1.0
C C57 2 0.2299 0.5629 0.9737 1.0
C C58 2 0.2359 0.4220 0.4760 1.0
C C59 2 0.2376 0.9192 0.4963 1.0
C C60 2 0.2490 0.4668 0.1567 1.0
C C61 2 0.2539 0.3071 0.0248 1.0
C C62 2 0.2652 0.8224 0.2651 1.0
C C63 2 0.2665 0.6535 0.9803 1.0
C C64 2 0.2694 0.9360 0.0830 1.0
C C65 2 0.2749 0.2013 0.5331 1.0
C C66 2 0.2864 0.5557 0.1626 1.0
C C67 2 0.2958 0.6483 0.0740 1.0
C C68 2 0.3319 0.3612 0.5344 1.0
C C69 2 0.3383 0.8762 0.7144 1.0
C C70 2 0.3517 0.2510 0.5647 1.0
C C71 2 0.3603 0.9265 0.7778 1.0
C C72 2 0.3631 0.8771 0.4940 1.0
C C73 2 0.3732 0.3294 0.9941 1.0
C C74 2 0.3799 0.7870 0.2647 1.0
C C75 2 0.3848 0.9008 0.0828 1.0
C C76 2 0.4087 0.6862 0.6132 1.0
C C77 2 0.4282 0.8346 0.6690 1.0
C C78 2 0.4385 0.1103 0.2498 1.0
C C79 2 0.4405 0.8258 0.1733 1.0
C C80 2 0.4416 0.6050 0.7217 1.0
C C81 2 0.4604 0.1582 0.3142 1.0
C C82 2 0.4717 0.9337 0.7939 1.0
N N83 2 0.0165 0.6316 0.6249 1.0
N N84 2 0.0896 0.9316 0.1787 1.0
N N85 2 0.1822 0.2557 0.4776 1.0
N N86 2 0.1863 0.3757 0.0567 1.0
N N87 2 0.4050 0.7940 0.5940 1.0
O O88 2 0.0126 0.8424 0.3865 1.0
O O89 2 0.0204 0.9967 0.6078 1.0
O O90 2 0.0374 0.7493 0.7625 1.0
O O91 2 0.0957 0.0652 0.8504 1.0
O O92 2 0.1475 0.2353 0.2613 1.0
O O93 2 0.1711 0.8496 0.5409 1.0
O O94 2 0.2092 0.0219 0.4512 1.0
O O95 2 0.2172 0.2282 0.0233 1.0
O O96 2 0.2734 0.1930 0.8405 1.0
O O97 2 0.3882 0.6572 0.5459 1.0
]
|
[0.197,0.226,0.355,0.186,0.266,0.084,0.321,0.377,0.428,0.378,0.23,0.201,0.114,0.375,0.232,0.211,0.29,0.431,0.268,0.358,1.0,0.998,0.988,0.759,0.73,0.689,0.688,0.551,0.549,0.549,0.545,0.537,0.526,0.524,0.52,0.508,0.488,0.488,0.476,0.461]
|
COD
|
2226847
|
C20H15IO2S
|
data_[H60C80S4I4O8]
loop_
_atom_type_symbol
_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 [9.1240]
_cell_length_b [12.4302]
_cell_length_c [15.8520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C20SIO2]
_chemical_formula_sum '[H60 C80 S4 I4 O8]'
_cell_volume [1729.0513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0113 0.0033 0.2297 1.0
H H1 4 0.0794 0.5196 0.9326 1.0
H H2 4 0.1127 0.0531 0.9918 1.0
H H3 4 0.1807 0.5288 0.1128 1.0
H H4 4 0.1868 0.6221 0.7095 1.0
H H5 4 0.2505 0.6974 0.1688 1.0
H H6 4 0.2652 0.1012 0.4202 1.0
H H7 4 0.3000 0.1628 0.2389 1.0
H H8 4 0.3111 0.6611 0.8779 1.0
H H9 4 0.3227 0.5589 0.5040 1.0
H H10 4 0.3788 0.2140 0.5370 1.0
H H11 4 0.4391 0.5740 0.9206 1.0
H H12 4 0.4506 0.6415 0.8367 1.0
H H13 4 0.4894 0.5515 0.2488 1.0
H H14 4 0.4914 0.6992 0.4216 1.0
C C15 4 0.0200 0.0649 0.7961 1.0
C C16 4 0.0358 0.7438 0.6577 1.0
C C17 4 0.0509 0.0502 0.4097 1.0
C C18 4 0.0814 0.6397 0.6930 1.0
C C19 4 0.1048 0.5791 0.1175 1.0
C C20 4 0.1220 0.2273 0.3716 1.0
C C21 4 0.1455 0.6789 0.1503 1.0
C C22 4 0.1611 0.1223 0.4032 1.0
C C23 4 0.1744 0.0944 0.8255 1.0
C C24 4 0.1890 0.1183 0.1139 1.0
C C25 4 0.1941 0.0526 0.0442 1.0
C C26 4 0.2286 0.1910 0.8641 1.0
C C27 4 0.3056 0.1180 0.1913 1.0
C C28 4 0.3187 0.5137 0.5516 1.0
C C29 4 0.3932 0.1782 0.8906 1.0
C C30 4 0.4199 0.6441 0.8913 1.0
C C31 4 0.4234 0.0781 0.8642 1.0
C C32 4 0.4302 0.0518 0.1985 1.0
C C33 4 0.4390 0.5148 0.6287 1.0
C C34 4 0.4889 0.2298 0.5490 1.0
S S35 4 0.4590 0.7344 0.0536 1.0
I I36 4 0.0038 0.2227 0.1011 1.0
O O37 4 0.2908 0.0255 0.8236 1.0
O O38 4 0.4860 0.6258 0.0947 1.0
]
|
[0.259,0.225,0.396,0.276,0.265,0.299,0.252,0.338,0.45,0.31,0.405,0.294,0.158,0.33,0.568,0.3,0.457,0.519,0.308,0.393,1.0,0.748,0.57,0.511,0.494,0.474,0.447,0.427,0.349,0.343,0.341,0.339,0.327,0.325,0.322,0.321,0.315,0.3,0.296,0.295]
|
COD
|
2240766
|
C12H16B2CoF8N4O2
|
data_[Co1B2H16C12N4O2F8.006]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9839]
_cell_length_b [8.3434]
_cell_length_c [8.8441]
_cell_angle_alpha [71.3800]
_cell_angle_beta [88.4580]
_cell_angle_gamma [66.1840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co1B2H16C12N4O2F8.006]
_chemical_formula_sum '[Co1 B2 H16 C12 N4 O2 F8.006]'
_cell_volume [507.2049]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.5000 1.0
B B1 2 0.2431 0.2800 0.7869 1.0
H H2 2 0.0413 0.2954 0.4771 1.0
H H3 2 0.0554 0.6607 0.6584 1.0
H H4 2 0.1430 0.7811 0.0299 1.0
H H5 2 0.1826 0.4747 0.1069 1.0
H H6 2 0.3199 0.8152 0.0320 1.0
H H7 2 0.3306 0.1707 0.3081 1.0
H H8 2 0.4103 0.1709 0.1471 1.0
H H9 2 0.4699 0.5111 0.2361 1.0
C C10 2 0.1756 0.8556 0.2122 1.0
C C11 2 0.2465 0.7612 0.0955 1.0
C C12 2 0.2964 0.4317 0.1618 1.0
C C13 2 0.3552 0.5532 0.1755 1.0
C C14 2 0.3996 0.2220 0.2309 1.0
C C15 2 0.4140 0.8397 0.6904 1.0
N N16 2 0.1190 0.9254 0.3036 1.0
N N17 2 0.2687 0.8866 0.6299 1.0
O O18 2 0.0210 0.2502 0.4136 1.0
F F19 2 0.1429 0.3276 0.6477 0.512
F F20 2 0.1632 0.1924 0.9166 0.512
F F21 2 0.2287 0.4418 0.8130 1.0
F F22 2 0.4196 0.1700 0.7986 0.512
F F23 2 0.0948 0.3394 0.6643 0.489
F F24 2 0.2329 0.1503 0.9147 0.489
F F25 2 0.4134 0.2071 0.7190 0.489
]
|
[0.436,0.379,0.482,0.427,0.626,0.58,0.518,0.589,0.525,0.449,0.474,0.507,0.448,0.449,0.452,0.535,0.395,0.297,0.646,0.385,1.0,0.98,0.953,0.949,0.94,0.904,0.878,0.845,0.808,0.808,0.794,0.77,0.719,0.697,0.676,0.666,0.661,0.657,0.637,0.63]
|
COD
|
2218508
|
C17H17NO
|
data_[H68C68N4O4]
loop_
_atom_type_symbol
_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 [31.1200]
_cell_length_b [7.1980]
_cell_length_c [6.3150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C17NO]
_chemical_formula_sum '[H68 C68 N4 O4]'
_cell_volume [1407.2745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0198 0.0707 0.6769 1.0
H H1 4 0.0333 0.0755 0.9229 1.0
H H2 4 0.0374 0.6095 0.2955 1.0
H H3 4 0.0876 0.2093 0.7451 1.0
H H4 4 0.1052 0.0282 0.8637 1.0
H H5 4 0.1208 0.6528 0.7370 1.0
H H6 4 0.1633 0.1621 0.7357 1.0
H H7 4 0.1891 0.6647 0.6337 1.0
H H8 4 0.2323 0.1422 0.6382 1.0
H H9 4 0.2481 0.5343 0.5262 1.0
H H10 4 0.3033 0.5162 0.2750 1.0
H H11 4 0.3364 0.5506 0.6903 1.0
H H12 4 0.3542 0.1146 0.5408 1.0
H H13 4 0.4004 0.6462 0.5762 1.0
H H14 4 0.4232 0.1398 0.4468 1.0
H H15 4 0.4688 0.6214 0.4788 1.0
H H16 4 0.4811 0.0228 0.6643 1.0
C C17 4 0.0398 0.0234 0.7899 1.0
C C18 4 0.0847 0.0752 0.7501 1.0
C C19 4 0.1348 0.0035 0.5008 1.0
C C20 4 0.1432 0.5926 0.8180 1.0
C C21 4 0.1685 0.0938 0.6158 1.0
C C22 4 0.1842 0.5995 0.7561 1.0
C C23 4 0.2098 0.0841 0.5554 1.0
C C24 4 0.2183 0.5112 0.8727 1.0
C C25 4 0.2706 0.5295 0.6347 1.0
C C26 4 0.3144 0.5359 0.5801 1.0
C C27 4 0.3256 0.5225 0.3845 1.0
C C28 4 0.3694 0.5166 0.3235 1.0
C C29 4 0.3772 0.0679 0.6308 1.0
C C30 4 0.4047 0.5873 0.4489 1.0
C C31 4 0.4185 0.0822 0.5742 1.0
C C32 4 0.4458 0.5730 0.3907 1.0
C C33 4 0.4532 0.0123 0.7034 1.0
N N34 4 0.2617 0.5173 0.8270 1.0
O O35 4 0.0932 0.5040 0.0522 1.0
]
|
[0.275,0.505,0.321,0.653,0.277,0.426,0.208,0.653,0.192,0.667,0.213,0.558,0.723,0.421,0.343,0.968,0.501,0.14,0.498,0.328,1.0,0.745,0.152,0.125,0.117,0.088,0.072,0.071,0.069,0.061,0.06,0.059,0.052,0.049,0.046,0.042,0.042,0.039,0.035,0.034]
|
COD
|
2210792
|
C34H46Br2N6NiO2S2
|
data_[Ni1H46C34S2Br2N6O2]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6230]
_cell_length_b [10.7320]
_cell_length_c [13.0360]
_cell_angle_alpha [112.0890]
_cell_angle_beta [92.5350]
_cell_angle_gamma [90.4220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH46C34S2Br2(N3O)2]
_chemical_formula_sum '[Ni1 H46 C34 S2 Br2 N6 O2]'
_cell_volume [986.8984]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0071 0.7090 0.9182 1.0
H H2 2 0.0399 0.2454 0.5763 1.0
H H3 2 0.0514 0.3002 0.2585 1.0
H H4 2 0.0976 0.4792 0.6521 1.0
H H5 2 0.1154 0.9012 0.3051 1.0
H H6 2 0.1300 0.1380 0.3830 1.0
H H7 2 0.1321 0.4178 0.5252 1.0
H H8 2 0.1810 0.2858 0.6746 1.0
H H9 2 0.2022 0.7761 0.0983 1.0
H H10 2 0.2143 0.0393 0.1888 1.0
H H11 2 0.2478 0.8953 0.3987 1.0
H H12 2 0.2513 0.6956 0.2389 1.0
H H13 2 0.2682 0.0936 0.5398 1.0
H H14 2 0.2790 0.2270 0.4020 1.0
H H15 2 0.3226 0.5120 0.7737 1.0
H H16 2 0.3818 0.7020 0.0796 1.0
H H17 2 0.4012 0.1096 0.2189 1.0
H H18 2 0.4017 0.2091 0.5476 1.0
H H19 2 0.4071 0.9091 0.0604 1.0
H H20 2 0.4377 0.7664 0.2689 1.0
H H21 2 0.4522 0.0250 0.3562 1.0
H H22 2 0.4642 0.0970 0.8445 1.0
H H23 2 0.4679 0.4429 0.0804 1.0
C C24 2 0.1008 0.3253 0.1179 1.0
C C25 2 0.1366 0.3305 0.2238 1.0
C C26 2 0.1596 0.2790 0.5988 1.0
C C27 2 0.1730 0.4202 0.5975 1.0
C C28 2 0.2234 0.3702 0.0654 1.0
C C29 2 0.2389 0.8991 0.3255 1.0
C C30 2 0.2749 0.7623 0.5746 1.0
C C31 2 0.2813 0.1764 0.5269 1.0
C C32 2 0.3000 0.3809 0.2816 1.0
C C33 2 0.3187 0.7745 0.2430 1.0
C C34 2 0.3216 0.7795 0.1284 1.0
C C35 2 0.3305 0.0248 0.3286 1.0
C C36 2 0.3332 0.0310 0.2148 1.0
C C37 2 0.3827 0.4178 0.1183 1.0
C C38 2 0.4053 0.5165 0.7248 1.0
C C39 2 0.4130 0.9053 0.1336 1.0
C C40 2 0.4226 0.4302 0.2277 1.0
S S41 2 0.1810 0.9010 0.6539 1.0
Br Br42 2 0.1764 0.3615 0.9189 1.0
N N43 2 0.2449 0.1477 0.4058 1.0
N N44 2 0.3440 0.6691 0.5186 1.0
N N45 2 0.3549 0.4748 0.6218 1.0
O O46 2 0.3292 0.3785 0.3804 1.0
]
|
[0.234,0.278,0.28,0.156,0.203,0.284,0.281,0.259,0.332,0.323,0.225,0.35,0.351,0.433,0.536,0.161,0.099,0.555,0.339,0.281,1.0,0.462,0.456,0.425,0.407,0.398,0.378,0.338,0.325,0.32,0.304,0.287,0.257,0.249,0.237,0.215,0.211,0.209,0.208,0.199]
|
COD
|
2229549
|
C20H21N3O2
|
data_[H84C80N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0695]
_cell_length_b [13.0677]
_cell_length_c [17.6138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C20N3O2]
_chemical_formula_sum '[H84 C80 N12 O8]'
_cell_volume [1831.8937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0042 0.5206 0.8377 1.0
H H1 4 0.0196 0.2049 0.6239 1.0
H H2 4 0.0292 0.2450 0.0441 1.0
H H3 4 0.0529 0.5934 0.6493 1.0
H H4 4 0.0642 0.5087 0.9266 1.0
H H5 4 0.1116 0.5768 0.4880 1.0
H H6 4 0.1281 0.0162 0.6065 1.0
H H7 4 0.1481 0.7139 0.2900 1.0
H H8 4 0.1937 0.1776 0.8458 1.0
H H9 4 0.2118 0.1736 0.1827 1.0
H H10 4 0.2268 0.1304 0.1011 1.0
H H11 4 0.2698 0.6407 0.1116 1.0
H H12 4 0.2717 0.0688 0.3727 1.0
H H13 4 0.3286 0.0266 0.9698 1.0
H H14 4 0.3449 0.1705 0.3582 1.0
H H15 4 0.3636 0.6063 0.2775 1.0
H H16 4 0.3645 0.2423 0.0125 1.0
H H17 4 0.3698 0.1746 0.7292 1.0
H H18 4 0.4310 0.5561 0.7853 1.0
H H19 4 0.4344 0.6372 0.9947 1.0
H H20 4 0.4380 0.5416 0.6323 1.0
C C21 4 0.0217 0.5092 0.1158 1.0
C C22 4 0.0301 0.6244 0.1241 1.0
C C23 4 0.0359 0.2309 0.0986 1.0
C C24 4 0.0475 0.6641 0.6428 1.0
C C25 4 0.0999 0.2146 0.8541 1.0
C C26 4 0.1043 0.6594 0.3910 1.0
C C27 4 0.1121 0.1793 0.3633 1.0
C C28 4 0.1615 0.5850 0.4444 1.0
C C29 4 0.1759 0.6770 0.1206 1.0
C C30 4 0.1828 0.6655 0.3281 1.0
C C31 4 0.1887 0.7174 0.6300 1.0
C C32 4 0.2064 0.1919 0.1290 1.0
C C33 4 0.2922 0.5231 0.4330 1.0
C C34 4 0.3128 0.6005 0.3210 1.0
C C35 4 0.3425 0.2309 0.6220 1.0
C C36 4 0.3497 0.6663 0.6256 1.0
C C37 4 0.4039 0.2176 0.5553 1.0
C C38 4 0.4071 0.1687 0.6822 1.0
C C39 4 0.4726 0.5973 0.8272 1.0
C C40 4 0.4749 0.6442 0.9485 1.0
N N41 4 0.2591 0.1310 0.3568 1.0
N N42 4 0.3696 0.5299 0.3726 1.0
N N43 4 0.4125 0.5835 0.8913 1.0
O O44 4 0.3444 0.5657 0.6330 1.0
O O45 4 0.4763 0.7111 0.6163 1.0
]
|
[0.227,0.197,0.273,0.351,0.15,0.258,0.236,0.462,0.257,0.328,0.289,0.26,0.442,0.339,0.316,0.473,0.44,0.962,0.273,0.322,1.0,0.229,0.182,0.127,0.092,0.092,0.089,0.069,0.064,0.063,0.06,0.055,0.055,0.053,0.053,0.05,0.047,0.042,0.04,0.039]
|
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