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
|
2234088
|
C24H20N4
|
data_[H40C48N8]
loop_
_atom_type_symbol
_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 [I-42m]
_cell_length_a [7.1996]
_cell_length_b [7.1996]
_cell_length_c [17.4511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [H5C6N]
_chemical_formula_sum '[H40 C48 N8]'
_cell_volume [904.5645]
_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 16 0.0686 0.3230 0.0400 1.0
H H1 8 0.1140 0.1140 0.5579 1.0
H H2 8 0.2400 0.2400 0.6757 1.0
H H3 8 0.2400 0.2400 0.8202 1.0
C C4 8 0.0000 0.2440 0.0000 1.0
C C5 8 0.0693 0.0693 0.6070 1.0
C C6 8 0.0701 0.0701 0.7457 1.0
C C7 8 0.0702 0.0702 0.8847 1.0
C C8 8 0.1372 0.1372 0.6744 1.0
C C9 8 0.1376 0.1376 0.8167 1.0
N N10 8 0.1397 0.1397 0.9564 1.0
]
|
[0.224,0.422,0.658,0.989,0.613,0.218,0.705,0.908,0.835,0.616,0.424,0.297,0.83,0.929,0.878,0.614,0.499,0.618,0.711,0.395,1.0,0.328,0.194,0.148,0.128,0.112,0.11,0.1,0.093,0.089,0.078,0.069,0.059,0.059,0.054,0.041,0.039,0.038,0.037,0.035]
|
COD
|
2226387
|
C17H12BrN3O
|
data_[H48C68Br4N12O4]
loop_
_atom_type_symbol
_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 [15.8422]
_cell_length_b [5.4747]
_cell_length_c [18.4243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C17BrN3O]
_chemical_formula_sum '[H48 C68 Br4 N12 O4]'
_cell_volume [1486.6812]
_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 0.0139 0.1862 0.9377 1.0
H H1 4 0.0239 0.1319 0.2160 1.0
H H2 4 0.1190 0.7495 0.8660 1.0
H H3 4 0.1294 0.7050 0.1467 1.0
H H4 4 0.1375 0.0839 0.4444 1.0
H H5 4 0.1761 0.6570 0.5257 1.0
H H6 4 0.1851 0.1665 0.7973 1.0
H H7 4 0.1923 0.1509 0.2344 1.0
H H8 4 0.2956 0.5266 0.4837 1.0
H H9 4 0.3214 0.5084 0.9265 1.0
H H10 4 0.3787 0.1853 0.5737 1.0
H H11 4 0.4701 0.5051 0.7904 1.0
C C12 4 0.0063 0.1757 0.4065 1.0
C C13 4 0.0171 0.2297 0.6851 1.0
C C14 4 0.0687 0.6591 0.8644 1.0
C C15 4 0.0798 0.6091 0.1437 1.0
C C16 4 0.0799 0.0399 0.4103 1.0
C C17 4 0.0925 0.0968 0.6889 1.0
C C18 4 0.1841 0.1785 0.7444 1.0
C C19 4 0.2169 0.5318 0.5485 1.0
C C20 4 0.2825 0.0376 0.0251 1.0
C C21 4 0.2871 0.2377 0.6261 1.0
C C22 4 0.3013 0.6536 0.2881 1.0
C C23 4 0.3065 0.0615 0.6885 1.0
C C24 4 0.3289 0.2287 0.0754 1.0
C C25 4 0.3325 0.5766 0.8847 1.0
C C26 4 0.3711 0.7370 0.2643 1.0
C C27 4 0.4026 0.0193 0.3653 1.0
C C28 4 0.4237 0.5703 0.8039 1.0
Br Br29 4 0.4719 0.2200 0.9263 1.0
N N30 4 0.2604 0.0390 0.7393 1.0
N N31 4 0.2803 0.7379 0.3463 1.0
N N32 4 0.3725 0.6006 0.2016 1.0
O O33 4 0.2167 0.1051 0.1112 1.0
]
|
[0.396,0.568,0.453,0.578,0.263,0.382,0.818,0.772,0.838,0.607,0.393,0.275,0.458,0.206,0.348,0.604,0.236,0.77,0.761,0.858,1.0,0.789,0.605,0.493,0.454,0.395,0.362,0.362,0.354,0.313,0.299,0.283,0.273,0.273,0.247,0.246,0.239,0.212,0.209,0.2]
|
COD
|
2211953
|
C14H16ClN7
|
data_[H64C56N28Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3695]
_cell_length_b [13.1510]
_cell_length_c [8.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14N7Cl]
_chemical_formula_sum '[H64 C56 N28 Cl4]'
_cell_volume [1575.6154]
_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 0.0562 0.6264 0.6450 1.0
H H1 4 0.0763 0.2495 0.6935 1.0
H H2 4 0.1528 0.7071 0.9427 1.0
H H3 4 0.1550 0.0672 0.9680 1.0
H H4 4 0.1679 0.1812 0.0188 1.0
H H5 4 0.2134 0.6144 0.8934 1.0
H H6 4 0.2362 0.1570 0.3571 1.0
H H7 4 0.2401 0.6625 0.5504 1.0
H H8 4 0.2530 0.0183 0.1900 1.0
H H9 4 0.2874 0.2272 0.2386 1.0
H H10 4 0.3131 0.0390 0.9360 1.0
H H11 4 0.3340 0.5606 0.1514 1.0
H H12 4 0.3417 0.1509 0.9814 1.0
H H13 4 0.3423 0.1402 0.3311 1.0
H H14 4 0.3899 0.0594 0.0734 1.0
H H15 4 0.4598 0.6333 0.2954 1.0
C C16 4 0.0297 0.5120 0.2146 1.0
C C17 4 0.0477 0.1898 0.2197 1.0
C C18 4 0.0484 0.0048 0.1865 1.0
C C19 4 0.0593 0.6039 0.1608 1.0
C C20 4 0.1651 0.1122 0.0594 1.0
C C21 4 0.1906 0.6508 0.9842 1.0
C C22 4 0.2579 0.0866 0.1442 1.0
C C23 4 0.2722 0.6922 0.0839 1.0
C C24 4 0.2833 0.1594 0.2802 1.0
C C25 4 0.2850 0.7051 0.5993 1.0
C C26 4 0.3325 0.0837 0.0225 1.0
C C27 4 0.3394 0.6310 0.1584 1.0
C C28 4 0.4143 0.6735 0.2428 1.0
C C29 4 0.4195 0.7230 0.7468 1.0
N N30 4 0.0229 0.6976 0.1915 1.0
N N31 4 0.0844 0.0623 0.6577 1.0
N N32 4 0.0849 0.1039 0.1601 1.0
N N33 4 0.0864 0.5710 0.6224 1.0
N N34 4 0.1321 0.5825 0.0727 1.0
N N35 4 0.1470 0.0195 0.5712 1.0
N N36 4 0.3578 0.6622 0.6801 1.0
Cl Cl37 4 0.4851 0.1656 0.6511 1.0
]
|
[0.281,0.392,0.176,0.186,0.384,0.205,0.191,0.511,0.278,0.698,0.301,0.33,0.611,0.376,0.307,0.392,0.546,0.47,0.286,0.262,1.0,0.937,0.724,0.7,0.62,0.61,0.54,0.505,0.369,0.337,0.262,0.239,0.212,0.211,0.203,0.189,0.167,0.151,0.146,0.146]
|
COD
|
2236120
|
C24H16O2
|
data_[H64C96O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4105]
_cell_length_b [9.6218]
_cell_length_c [17.9957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C12O]
_chemical_formula_sum '[H64 C96 O8]'
_cell_volume [1717.7263]
_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 0.0328 0.1393 0.9767 1.0
H H1 4 0.0446 0.0659 0.4033 1.0
H H2 4 0.0825 0.1205 0.5795 1.0
H H3 4 0.1407 0.2408 0.2537 1.0
H H4 4 0.1461 0.6426 0.4475 1.0
H H5 4 0.1560 0.0751 0.1004 1.0
H H6 4 0.1821 0.6220 0.3278 1.0
H H7 4 0.2315 0.6708 0.0268 1.0
H H8 4 0.3125 0.1209 0.6379 1.0
H H9 4 0.3527 0.5028 0.9864 1.0
H H10 4 0.3736 0.2497 0.2901 1.0
H H11 4 0.3909 0.0689 0.1353 1.0
H H12 4 0.3933 0.5236 0.8683 1.0
H H13 4 0.4146 0.5602 0.2168 1.0
H H14 4 0.4930 0.1944 0.9133 1.0
H H15 4 0.5000 0.6247 0.4520 1.0
C C16 4 0.0297 0.6969 0.6717 1.0
C C17 4 0.0482 0.5658 0.1206 1.0
C C18 4 0.1087 0.6779 0.1661 1.0
C C19 4 0.1213 0.2033 0.8566 1.0
C C20 4 0.1239 0.0458 0.6103 1.0
C C21 4 0.1263 0.1355 0.9902 1.0
C C22 4 0.1889 0.2346 0.8044 1.0
C C23 4 0.1920 0.1684 0.9343 1.0
C C24 4 0.1956 0.7102 0.4312 1.0
C C25 4 0.1995 0.0981 0.0639 1.0
C C26 4 0.2172 0.6977 0.3597 1.0
C C27 4 0.2463 0.6786 0.9785 1.0
C C28 4 0.2482 0.6749 0.2038 1.0
C C29 4 0.2610 0.0464 0.6457 1.0
C C30 4 0.2908 0.7024 0.8352 1.0
C C31 4 0.3191 0.5788 0.9546 1.0
C C32 4 0.3206 0.7148 0.7598 1.0
C C33 4 0.3221 0.5624 0.1925 1.0
C C34 4 0.3288 0.2301 0.8263 1.0
C C35 4 0.3350 0.1648 0.9567 1.0
C C36 4 0.3414 0.0944 0.0849 1.0
C C37 4 0.3425 0.5907 0.8838 1.0
C C38 4 0.3995 0.1967 0.8995 1.0
C C39 4 0.4063 0.1272 0.0329 1.0
O O40 4 0.0849 0.5890 0.6979 1.0
O O41 4 0.4084 0.6468 0.7460 1.0
]
|
[0.235,0.275,0.243,0.315,0.197,0.163,0.222,0.294,0.2,0.318,0.275,0.345,0.241,0.335,0.427,0.417,0.309,0.244,0.555,0.442,1.0,0.808,0.695,0.658,0.606,0.599,0.591,0.56,0.544,0.53,0.504,0.363,0.353,0.303,0.283,0.254,0.251,0.232,0.228,0.22]
|
COD
|
2104639
|
C5H13NO3
|
data_[H104C40N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.4715]
_cell_length_b [11.4963]
_cell_length_c [13.0802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H13C5NO3]
_chemical_formula_sum '[H104 C40 N8 O24]'
_cell_volume [1424.2664]
_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 0.0205 0.1495 0.5870 1.0
H H1 8 0.0604 0.6797 0.6372 1.0
H H2 8 0.1049 0.0513 0.6486 1.0
H H3 8 0.1187 0.5823 0.5606 1.0
H H4 8 0.1288 0.0662 0.5282 1.0
H H5 8 0.1462 0.5707 0.6809 1.0
H H6 8 0.1490 0.5310 0.3580 1.0
H H7 8 0.1571 0.1798 0.0173 1.0
H H8 8 0.1764 0.6745 0.0374 1.0
H H9 8 0.1950 0.1982 0.7663 1.0
H H10 8 0.2130 0.0250 0.3510 1.0
H H11 8 0.2162 0.6924 0.2228 1.0
H H12 8 0.2402 0.7294 0.4619 1.0
C C13 8 0.0688 0.1670 0.2176 1.0
C C14 8 0.1102 0.1075 0.5923 1.0
C C15 8 0.1379 0.6254 0.6238 1.0
C C16 8 0.2012 0.2434 0.2109 1.0
C C17 8 0.2433 0.2262 0.0247 1.0
N N18 8 0.2268 0.1918 0.6125 1.0
O O19 8 0.0100 0.6565 0.3577 1.0
O O20 8 0.0534 0.1210 0.3029 1.0
O O21 8 0.2163 0.0154 0.8671 1.0
]
|
[0.406,0.285,0.251,0.281,0.303,0.171,0.183,0.225,0.391,0.422,0.349,0.257,0.15,0.409,0.571,0.208,0.596,0.5,0.214,0.617,1.0,0.618,0.518,0.462,0.441,0.397,0.26,0.252,0.225,0.215,0.203,0.2,0.196,0.172,0.166,0.163,0.158,0.149,0.143,0.121]
|
COD
|
2104270
|
PbS
|
data_[Pb0.6665S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [1.7496]
_cell_length_b [4.1448]
_cell_length_c [13.7370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Pb0.6665S1]
_chemical_formula_sum '[Pb0.6665 S1]'
_cell_volume [99.6172]
_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
[
Pb Pb0 1 0.0000 0.0000 0.0000 0.0555
Pb Pb1 1 0.0000 0.0000 0.0000 0.5
Pb Pb2 1 0.0000 0.0000 0.5000 0.0555
Pb Pb3 1 0.0000 0.0000 0.9212 0.0555
S S4 1 0.0000 0.0000 0.0000 0.5
S S5 1 0.0000 0.0000 0.5000 0.5
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2201023
|
C14H20N4O4
|
data_[H40C28N8O8]
loop_
_atom_type_symbol
_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 [7.0365]
_cell_length_b [8.0400]
_cell_length_c [13.0172]
_cell_angle_alpha [81.7430]
_cell_angle_beta [75.7610]
_cell_angle_gamma [84.0150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C7(NO)2]
_chemical_formula_sum '[H40 C28 N8 O8]'
_cell_volume [704.5772]
_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 0.0167 0.0058 0.3180 1.0
H H1 2 0.0512 0.1046 0.0788 1.0
H H2 2 0.0528 0.8620 0.5968 1.0
H H3 2 0.0988 0.2239 0.8699 1.0
H H4 2 0.1459 0.6417 0.4294 1.0
H H5 2 0.1533 0.9668 0.1537 1.0
H H6 2 0.1977 0.8986 0.6670 1.0
H H7 2 0.2024 0.2878 0.7488 1.0
H H8 2 0.2071 0.4968 0.5157 1.0
H H9 2 0.2827 0.9557 0.4433 1.0
H H10 2 0.2840 0.0621 0.0475 1.0
H H11 2 0.2859 0.3333 0.8443 1.0
H H12 2 0.3249 0.9072 0.8177 1.0
H H13 2 0.3512 0.3522 0.0316 1.0
H H14 2 0.3546 0.9042 0.3248 1.0
H H15 2 0.3690 0.6143 0.4404 1.0
H H16 2 0.4162 0.8675 0.9205 1.0
H H17 2 0.4497 0.5969 0.8632 1.0
H H18 2 0.4779 0.0283 0.8351 1.0
H H19 2 0.4880 0.0553 0.6136 1.0
C C20 2 0.0603 0.8879 0.6669 1.0
C C21 2 0.0990 0.6075 0.7502 1.0
C C22 2 0.1296 0.5244 0.0918 1.0
C C23 2 0.1667 0.3162 0.8222 1.0
C C24 2 0.1689 0.0739 0.1070 1.0
C C25 2 0.1968 0.2108 0.1701 1.0
C C26 2 0.2502 0.5577 0.4441 1.0
C C27 2 0.2723 0.3764 0.1037 1.0
C C28 2 0.3110 0.2648 0.4033 1.0
C C29 2 0.3420 0.5042 0.2602 1.0
C C30 2 0.3794 0.9745 0.3751 1.0
C C31 2 0.3879 0.1956 0.2175 1.0
C C32 2 0.4131 0.3836 0.1786 1.0
C C33 2 0.4427 0.9114 0.8445 1.0
N N34 2 0.0189 0.2480 0.2509 1.0
N N35 2 0.0370 0.4705 0.8275 1.0
N N36 2 0.2933 0.4383 0.3647 1.0
N N37 2 0.3629 0.1523 0.3313 1.0
O O38 2 0.1625 0.6361 0.0170 1.0
O O39 2 0.2567 0.5916 0.6862 1.0
O O40 2 0.2774 0.2217 0.4992 1.0
O O41 2 0.3323 0.6561 0.2324 1.0
]
|
[0.297,0.323,0.436,0.297,0.52,0.184,0.372,0.308,0.446,0.415,0.124,0.465,0.525,0.43,0.291,0.994,0.844,0.536,0.585,0.969,1.0,0.803,0.79,0.682,0.593,0.549,0.529,0.509,0.495,0.469,0.439,0.411,0.409,0.404,0.4,0.376,0.351,0.351,0.336,0.331]
|
COD
|
2230677
|
C30H28N2O4Sn
|
data_[Sn8H224C240N16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.6824]
_cell_length_b [28.7280]
_cell_length_c [10.3369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH28C30(NO2)2]
_chemical_formula_sum '[Sn8 H224 C240 N16 O32]'
_cell_volume [5466.0158]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0863 0.1133 0.6027 1.0
Sn Sn1 4 0.4554 0.1259 0.0738 1.0
H H2 4 0.0055 0.2365 0.7811 1.0
H H3 4 0.0139 0.0018 0.7956 1.0
H H4 4 0.0209 0.5506 0.5472 1.0
H H5 4 0.0245 0.6641 0.4147 1.0
H H6 4 0.0313 0.1473 0.2116 1.0
H H7 4 0.0352 0.5901 0.2770 1.0
H H8 4 0.0359 0.7139 0.0697 1.0
H H9 4 0.0477 0.6655 0.2727 1.0
H H10 4 0.0944 0.1510 0.8815 1.0
H H11 4 0.1023 0.2192 0.5698 1.0
H H12 4 0.1183 0.5863 0.4764 1.0
H H13 4 0.1323 0.5411 0.0918 1.0
H H14 4 0.1402 0.1300 0.0986 1.0
H H15 4 0.1415 0.5867 0.1819 1.0
H H16 4 0.1432 0.7308 0.9921 1.0
H H17 4 0.1460 0.6297 0.8946 1.0
H H18 4 0.1652 0.2282 0.9579 1.0
H H19 4 0.1653 0.6519 0.7073 1.0
H H20 4 0.1689 0.0299 0.7570 1.0
H H21 4 0.1864 0.5817 0.0639 1.0
H H22 4 0.1917 0.1122 0.4000 1.0
H H23 4 0.1936 0.0021 0.3974 1.0
H H24 4 0.2035 0.0606 0.1424 1.0
H H25 4 0.2062 0.7013 0.5599 1.0
H H26 4 0.2147 0.0095 0.9743 1.0
H H27 4 0.2289 0.5472 0.7423 1.0
H H28 4 0.2399 0.2439 0.3149 1.0
H H29 4 0.2534 0.6865 0.8928 1.0
H H30 4 0.2555 0.1639 0.2903 1.0
H H31 4 0.2687 0.5155 0.1310 1.0
H H32 4 0.2808 0.1697 0.6565 1.0
H H33 4 0.2830 0.5674 0.4281 1.0
H H34 4 0.2937 0.7376 0.3744 1.0
H H35 4 0.2991 0.6413 0.0752 1.0
H H36 4 0.3103 0.0373 0.3683 1.0
H H37 4 0.3113 0.6236 0.2873 1.0
H H38 4 0.3207 0.5805 0.5745 1.0
H H39 4 0.3213 0.0280 0.8105 1.0
H H40 4 0.3250 0.1256 0.8431 1.0
H H41 4 0.3358 0.2394 0.6179 1.0
H H42 4 0.3467 0.5354 0.5044 1.0
H H43 4 0.3481 0.0804 0.5573 1.0
H H44 4 0.3526 0.0554 0.1748 1.0
H H45 4 0.3599 0.5709 0.9270 1.0
H H46 4 0.3714 0.6512 0.7372 1.0
H H47 4 0.3801 0.7066 0.5402 1.0
H H48 4 0.4251 0.6584 0.8739 1.0
H H49 4 0.4264 0.7490 0.2232 1.0
H H50 4 0.4274 0.5797 0.7472 1.0
H H51 4 0.4293 0.1419 0.5556 1.0
H H52 4 0.4337 0.2337 0.2668 1.0
H H53 4 0.4575 0.6494 0.7424 1.0
H H54 4 0.4684 0.5459 0.0501 1.0
H H55 4 0.4741 0.1597 0.3632 1.0
H H56 4 0.4773 0.2239 0.9565 1.0
H H57 4 0.4791 0.0017 0.2706 1.0
C C58 4 0.0200 0.6484 0.3296 1.0
C C59 4 0.0357 0.5103 0.7107 1.0
C C60 4 0.0382 0.7295 0.6878 1.0
C C61 4 0.0506 0.6591 0.8290 1.0
C C62 4 0.0562 0.5395 0.6177 1.0
C C63 4 0.0627 0.7412 0.0988 1.0
C C64 4 0.0663 0.0397 0.4102 1.0
C C65 4 0.0770 0.6899 0.7317 1.0
C C66 4 0.0794 0.5977 0.0015 1.0
C C67 4 0.0869 0.0070 0.3141 1.0
C C68 4 0.0966 0.6292 0.9064 1.0
C C69 4 0.1190 0.1222 0.8997 1.0
C C70 4 0.1258 0.7487 0.5519 1.0
C C71 4 0.1272 0.0925 0.7977 1.0
C C72 4 0.1293 0.5530 0.6275 1.0
C C73 4 0.1330 0.2080 0.5122 1.0
C C74 4 0.1390 0.6796 0.6808 1.0
C C75 4 0.1401 0.5748 0.0926 1.0
C C76 4 0.1403 0.1605 0.4947 1.0
C C77 4 0.1466 0.1099 0.0285 1.0
C C78 4 0.1586 0.5081 0.8252 1.0
C C79 4 0.1631 0.0505 0.8263 1.0
C C80 4 0.1632 0.7088 0.5929 1.0
C C81 4 0.1702 0.2393 0.4459 1.0
C C82 4 0.1797 0.5375 0.7333 1.0
C C83 4 0.1832 0.0684 0.0544 1.0
C C84 4 0.1863 0.1448 0.4116 1.0
C C85 4 0.1907 0.0385 0.9552 1.0
C C86 4 0.2151 0.2226 0.3618 1.0
C C87 4 0.2239 0.1752 0.3460 1.0
C C88 4 0.2888 0.6993 0.9605 1.0
C C89 4 0.3125 0.7442 0.9492 1.0
C C90 4 0.3159 0.6724 0.0691 1.0
C C91 4 0.3201 0.5125 0.1508 1.0
C C92 4 0.3214 0.1805 0.7171 1.0
C C93 4 0.3288 0.5674 0.4907 1.0
C C94 4 0.3433 0.0623 0.3669 1.0
C C95 4 0.3477 0.1542 0.8282 1.0
C C96 4 0.3514 0.0135 0.7569 1.0
C C97 4 0.3536 0.2218 0.6945 1.0
C C98 4 0.3600 0.6274 0.3309 1.0
C C99 4 0.3632 0.5347 0.0723 1.0
C C100 4 0.3634 0.7377 0.5472 1.0
C C101 4 0.3658 0.0878 0.4789 1.0
C C102 4 0.3676 0.6907 0.1693 1.0
C C103 4 0.3685 0.0730 0.2521 1.0
C C104 4 0.3843 0.5965 0.4367 1.0
C C105 4 0.3910 0.7359 0.1562 1.0
C C106 4 0.3991 0.6621 0.2850 1.0
C C107 4 0.4073 0.1699 0.9179 1.0
C C108 4 0.4114 0.2376 0.7825 1.0
C C109 4 0.4141 0.1242 0.4781 1.0
C C110 4 0.4173 0.1096 0.2497 1.0
C C111 4 0.4179 0.6418 0.7899 1.0
C C112 4 0.4265 0.0191 0.7872 1.0
C C113 4 0.4378 0.2121 0.8950 1.0
C C114 4 0.4385 0.5306 0.1025 1.0
C C115 4 0.4403 0.1349 0.3635 1.0
C C116 4 0.4578 0.0493 0.8969 1.0
C C117 4 0.4696 0.5042 0.2088 1.0
N N118 4 0.0005 0.5564 0.1106 1.0
N N119 4 0.0115 0.5878 0.0125 1.0
N N120 4 0.4535 0.5919 0.4855 1.0
N N121 4 0.4731 0.5613 0.5916 1.0
O O122 4 0.0183 0.1644 0.6623 1.0
O O123 4 0.0459 0.6052 0.3473 1.0
O O124 4 0.1151 0.0516 0.5106 1.0
O O125 4 0.1532 0.5799 0.5365 1.0
O O126 4 0.3289 0.5591 0.9673 1.0
O O127 4 0.4150 0.0640 0.9753 1.0
O O128 4 0.4173 0.5940 0.8127 1.0
O O129 4 0.4662 0.6735 0.3385 1.0
]
|
[0.277,0.391,0.312,0.385,0.389,0.592,0.338,0.525,0.331,0.369,0.323,0.52,0.552,0.107,0.16,0.628,0.492,0.167,0.514,0.273,1.0,0.942,0.907,0.692,0.687,0.59,0.588,0.522,0.489,0.471,0.457,0.457,0.454,0.449,0.447,0.444,0.436,0.434,0.425,0.425]
|
COD
|
2223907
|
C34H34CuN10O5S
|
data_[Cu4H136C136S4N40O20.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.2955]
_cell_length_b [14.4622]
_cell_length_c [23.9698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH34C34S(N2O)5]
_chemical_formula_sum '[Cu4 H136 C136 S4 N40 O20.0]'
_cell_volume [3915.6533]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0897 0.9310 0.1748 1.0
H H1 4 0.0030 0.5720 0.6290 1.0
H H2 4 0.0220 0.1600 0.9180 1.0
H H3 4 0.0233 0.3605 0.9312 1.0
H H4 4 0.0264 0.2554 0.5853 1.0
H H5 4 0.0315 0.5024 0.1799 1.0
H H6 4 0.0399 0.1400 0.0924 1.0
H H7 4 0.0482 0.6821 0.2824 1.0
H H8 4 0.0517 0.9160 0.3251 1.0
H H9 4 0.0565 0.1250 0.2943 1.0
H H10 4 0.0694 0.3510 0.8034 1.0
H H11 4 0.0752 0.1970 0.1455 1.0
H H12 4 0.0754 0.8190 0.8095 1.0
H H13 4 0.0910 0.6086 0.8671 1.0
H H14 4 0.1016 0.1248 0.6640 1.0
H H15 4 0.1017 0.4677 0.7411 1.0
H H16 4 0.1017 0.5860 0.2652 1.0
H H17 4 0.1172 0.7388 0.7284 1.0
H H18 4 0.1182 0.7089 0.9743 1.0
H H19 4 0.1266 0.2795 0.3822 1.0
H H20 4 0.1390 0.1633 0.8225 1.0
H H21 4 0.1419 0.1310 0.2429 1.0
H H22 4 0.1451 0.3789 0.5638 1.0
H H23 4 0.1452 0.6107 0.3873 1.0
H H24 4 0.1462 0.7775 0.0602 1.0
H H25 4 0.1482 0.4790 0.9138 1.0
H H26 4 0.1739 0.5306 0.3448 1.0
H H27 4 0.1850 0.5053 0.4739 1.0
H H28 4 0.1853 0.6933 0.1475 1.0
H H29 4 0.2003 0.8082 0.8841 1.0
H H30 4 0.2036 0.3756 0.1823 1.0
H H31 4 0.2136 0.8071 0.5899 1.0
H H32 4 0.2152 0.4456 0.6649 1.0
H H33 4 0.2229 0.9756 0.7625 1.0
H H34 4 0.2308 0.9896 0.3208 1.0
C C35 4 0.0023 0.9124 0.5883 1.0
C C36 4 0.0115 0.9563 0.2989 1.0
C C37 4 0.0160 0.8718 0.0497 1.0
C C38 4 0.0166 0.2863 0.5516 1.0
C C39 4 0.0321 0.6163 0.2803 1.0
C C40 4 0.0362 0.5618 0.8735 1.0
C C41 4 0.0697 0.7579 0.9847 1.0
C C42 4 0.0699 0.4002 0.4873 1.0
C C43 4 0.0703 0.4831 0.9014 1.0
C C44 4 0.0711 0.1352 0.1300 1.0
C C45 4 0.0726 0.4016 0.2342 1.0
C C46 4 0.0732 0.0993 0.2578 1.0
C C47 4 0.0758 0.4856 0.4118 1.0
C C48 4 0.0780 0.0718 0.6451 1.0
C C49 4 0.0874 0.3582 0.5391 1.0
C C50 4 0.0879 0.7986 0.0360 1.0
C C51 4 0.1134 0.5561 0.3691 1.0
C C52 4 0.1152 0.9193 0.6074 1.0
C C53 4 0.1185 0.3424 0.7727 1.0
C C54 4 0.1372 0.4103 0.7355 1.0
C C55 4 0.1433 0.7829 0.8070 1.0
C C56 4 0.1489 0.3222 0.3024 1.0
C C57 4 0.1573 0.0002 0.6347 1.0
C C58 4 0.1683 0.7358 0.7588 1.0
C C59 4 0.1756 0.2585 0.7633 1.0
C C60 4 0.1757 0.2761 0.3511 1.0
C C61 4 0.1917 0.0949 0.1279 1.0
C C62 4 0.2068 0.3970 0.6900 1.0
C C63 4 0.2194 0.7762 0.8517 1.0
C C64 4 0.2227 0.9822 0.2808 1.0
C C65 4 0.2267 0.3174 0.2560 1.0
C C66 4 0.2331 0.6859 0.1788 1.0
C C67 4 0.2497 0.7566 0.2176 1.0
C C68 4 0.2497 0.1153 0.7644 1.0
S S69 4 0.2079 0.3746 0.0651 1.0
N N70 4 0.0068 0.5799 0.3369 1.0
N N71 4 0.0102 0.9251 0.0972 1.0
N N72 4 0.0531 0.3776 0.2873 1.0
N N73 4 0.1001 0.0027 0.2636 1.0
N N74 4 0.1270 0.4736 0.4607 1.0
N N75 4 0.1752 0.3672 0.2152 1.0
N N76 4 0.1771 0.1751 0.7923 1.0
N N77 4 0.2002 0.8456 0.2202 1.0
N N78 4 0.2130 0.8615 0.6043 1.0
N N79 4 0.2217 0.0116 0.1465 1.0
O O80 4 0.0258 0.1349 0.8784 1.0
O O81 4 0.1070 0.3120 0.0650 0.289
O O82 4 0.1630 0.4676 0.0775 0.289
O O83 4 0.2290 0.6638 0.6090 0.289
O O84 4 0.2411 0.6240 0.5109 0.289
O O85 4 0.0894 0.3524 0.0839 0.711
O O86 4 0.2083 0.4495 0.0278 0.711
O O87 4 0.2192 0.6036 0.6143 0.711
O O88 4 0.2360 0.7064 0.5391 0.711
]
|
[0.082,0.106,0.119,0.161,0.217,0.224,0.256,0.236,0.236,0.165,0.204,0.22,0.204,0.165,0.214,0.138,0.167,0.273,0.221,0.231,1.0,0.664,0.51,0.482,0.469,0.385,0.359,0.356,0.336,0.336,0.324,0.317,0.315,0.31,0.31,0.3,0.288,0.281,0.28,0.279]
|
COD
|
2100603
|
C10H8
|
data_[H16C20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8594]
_cell_length_b [5.8899]
_cell_length_c [8.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C5]
_chemical_formula_sum '[H16 C20]'
_cell_volume [337.6484]
_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 0.0337 0.1089 0.6711 1.0
H H1 4 0.2723 0.6980 0.0918 1.0
H H2 4 0.3330 0.2105 0.8629 1.0
H H3 4 0.4537 0.5596 0.8223 1.0
C C4 4 0.0353 0.6048 0.4879 1.0
C C5 4 0.0807 0.2482 0.6553 1.0
C C6 4 0.2229 0.6641 0.6071 1.0
C C7 4 0.2591 0.1921 0.2693 1.0
C C8 4 0.3316 0.5188 0.7448 1.0
]
|
[0.364,0.217,0.411,0.365,0.746,0.568,0.437,0.286,0.277,0.591,0.358,0.638,0.807,0.497,0.89,0.325,0.841,0.611,0.935,0.5,1.0,0.938,0.751,0.734,0.394,0.351,0.235,0.207,0.157,0.145,0.138,0.133,0.129,0.118,0.103,0.085,0.084,0.08,0.062,0.061]
|
COD
|
2209153
|
C16H17NO2S
|
data_[H34C32S2N2O4]
loop_
_atom_type_symbol
_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]
_cell_length_a [7.7704]
_cell_length_b [7.8397]
_cell_length_c [12.0141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C16SNO2]
_chemical_formula_sum '[H34 C32 S2 N2 O4]'
_cell_volume [720.2355]
_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 0.0416 0.3645 0.7167 1.0
H H1 2 0.0758 0.6806 0.1782 1.0
H H2 2 0.0945 0.1978 0.2757 1.0
H H3 2 0.1077 0.8840 0.8333 1.0
H H4 2 0.1393 0.0298 0.5136 1.0
H H5 2 0.1653 0.8593 0.1586 1.0
H H6 2 0.1730 0.7049 0.0726 1.0
H H7 2 0.1772 0.3743 0.2438 1.0
H H8 2 0.2036 0.4859 0.5915 1.0
H H9 2 0.2742 0.2647 0.3489 1.0
H H10 2 0.3107 0.6295 0.3831 1.0
H H11 2 0.3405 0.9438 0.9887 1.0
H H12 2 0.3467 0.7661 0.4836 1.0
H H13 2 0.3932 0.8113 0.3624 1.0
H H14 2 0.4248 0.1293 0.1451 1.0
H H15 2 0.4479 0.6089 0.2318 1.0
H H16 2 0.4706 0.6196 0.6606 1.0
C C17 2 0.0986 0.9458 0.6669 1.0
C C18 2 0.1014 0.7613 0.1211 1.0
C C19 2 0.1496 0.4189 0.7453 1.0
C C20 2 0.1601 0.2993 0.3062 1.0
C C21 2 0.1718 0.9337 0.7811 1.0
C C22 2 0.1909 0.0204 0.5912 1.0
C C23 2 0.2090 0.4255 0.8618 1.0
C C24 2 0.2460 0.4907 0.6706 1.0
C C25 2 0.3402 0.9955 0.8178 1.0
C C26 2 0.3599 0.0819 0.6291 1.0
C C27 2 0.3710 0.5039 0.9028 1.0
C C28 2 0.3894 0.7201 0.4177 1.0
C C29 2 0.4046 0.5697 0.7116 1.0
C C30 2 0.4145 0.9802 0.9383 1.0
C C31 2 0.4365 0.0688 0.7425 1.0
C C32 2 0.4665 0.5756 0.8272 1.0
S S33 2 0.0996 0.3329 0.9635 1.0
N N34 2 0.4260 0.5135 0.0214 1.0
O O35 2 0.0649 0.3879 0.3791 1.0
O O36 2 0.4396 0.1521 0.5475 1.0
]
|
[0.289,0.289,0.284,0.284,0.252,0.252,0.165,0.229,0.229,0.14,0.528,0.484,0.484,1.0,0.261,0.209,0.582,0.472,0.209,0.582,1.0,0.881,0.698,0.612,0.346,0.316,0.296,0.229,0.207,0.192,0.189,0.189,0.18,0.161,0.147,0.14,0.139,0.136,0.132,0.131]
|
COD
|
2018456
|
C16H9BrN2O2
|
data_[H18C32Br2N4O4]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [12.3470]
_cell_length_b [4.6558]
_cell_length_c [11.6070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H9C16Br(NO)2]
_chemical_formula_sum '[H18 C32 Br2 N4 O4]'
_cell_volume [641.8431]
_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 0.0297 0.0547 0.2812 1.0
H H1 2 0.2043 0.4404 0.3292 1.0
H H2 2 0.3454 0.0498 0.6417 1.0
H H3 2 0.5221 0.4217 0.6931 1.0
H H4 2 0.5619 0.1009 0.3209 1.0
H H5 2 0.6667 0.4131 0.1178 0.318
H H6 2 0.6885 0.4313 0.4323 1.0
H H7 2 0.8645 0.0462 0.5411 1.0
H H8 2 0.8851 0.1197 0.8553 0.682
H H9 2 0.9865 0.3840 0.6492 1.0
C C10 2 0.0207 0.1240 0.3550 1.0
C C11 2 0.0799 0.4340 0.5309 1.0
C C12 2 0.0919 0.3287 0.4187 1.0
C C13 2 0.1673 0.3641 0.0747 1.0
C C14 2 0.2296 0.3373 0.9825 1.0
C C15 2 0.3165 0.1662 0.9869 1.0
C C16 2 0.3802 0.1481 0.8931 1.0
C C17 2 0.4567 0.1558 0.5508 1.0
C C18 2 0.4668 0.0629 0.4372 1.0
C C19 2 0.5299 0.3550 0.6184 1.0
C C20 2 0.5539 0.1658 0.3957 1.0
C C21 2 0.6146 0.4514 0.5725 1.0
C C22 2 0.6286 0.3590 0.4609 1.0
C C23 2 0.9232 0.1201 0.5111 1.0
C C24 2 0.9358 0.0200 0.3994 1.0
C C25 2 0.9947 0.3204 0.5743 1.0
Br Br26 2 0.7220 0.3168 0.1658 0.682
Br Br27 2 0.8413 0.2040 0.8240 0.318
N N28 2 0.1813 0.4700 0.3936 1.0
N N29 2 0.3672 0.0205 0.5765 1.0
O O30 2 0.1913 0.2176 0.1692 1.0
O O31 2 0.3581 0.2859 0.8012 1.0
]
|
[0.452,0.443,0.463,0.463,0.553,0.553,0.439,0.439,0.241,0.287,0.942,0.942,0.455,0.556,0.556,0.405,0.497,0.523,0.27,0.269,1.0,0.991,0.566,0.528,0.431,0.429,0.404,0.399,0.285,0.278,0.27,0.266,0.229,0.228,0.228,0.224,0.219,0.209,0.197,0.193]
|
COD
|
2235727
|
C13H19NO2
|
data_[H76C52N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0428]
_cell_length_b [17.2269]
_cell_length_c [11.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H19C13NO2]
_chemical_formula_sum '[H76 C52 N4 O8]'
_cell_volume [1172.5257]
_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 0.0150 0.1504 0.8815 1.0
H H1 4 0.0348 0.2894 0.2045 1.0
H H2 4 0.0391 0.0871 0.7796 1.0
H H3 4 0.0569 0.3543 0.1046 1.0
H H4 4 0.1251 0.4096 0.2963 1.0
H H5 4 0.1448 0.2484 0.7596 1.0
H H6 4 0.1677 0.1302 0.5823 1.0
H H7 4 0.2400 0.1648 0.3032 1.0
H H8 4 0.2408 0.4731 0.6648 1.0
H H9 4 0.2455 0.2932 0.5614 1.0
H H10 4 0.2779 0.0073 0.9041 1.0
H H11 4 0.3299 0.2320 0.4678 1.0
H H12 4 0.3940 0.3460 0.8860 1.0
H H13 4 0.4131 0.0506 0.7270 1.0
H H14 4 0.4338 0.2933 0.1920 1.0
H H15 4 0.4366 0.8604 0.6397 1.0
H H16 4 0.4416 0.4985 0.5019 1.0
H H17 4 0.4620 0.2199 0.9370 1.0
H H18 4 0.4956 0.0424 0.9743 1.0
C C19 4 0.0023 0.0352 0.0627 1.0
C C20 4 0.0905 0.1991 0.7225 1.0
C C21 4 0.1038 0.1353 0.8153 1.0
C C22 4 0.1777 0.1320 0.2416 1.0
C C23 4 0.2102 0.0686 0.0525 1.0
C C24 4 0.2165 0.2417 0.5246 1.0
C C25 4 0.2291 0.8209 0.1196 1.0
C C26 4 0.2946 0.1167 0.1442 1.0
C C27 4 0.3394 0.0538 0.9465 1.0
C C28 4 0.3822 0.4497 0.6597 1.0
C C29 4 0.4675 0.1626 0.6695 1.0
C C30 4 0.4683 0.4006 0.7495 1.0
C C31 4 0.4701 0.0996 0.7640 1.0
N N32 4 0.3345 0.1202 0.8622 1.0
O O33 4 0.3442 0.3866 0.8433 1.0
O O34 4 0.4993 0.2598 0.9638 1.0
]
|
[0.34,0.5,0.475,0.523,0.37,0.862,0.258,0.173,0.466,0.534,0.616,0.367,0.816,0.332,0.595,0.739,0.849,0.833,0.555,0.38,1.0,0.689,0.607,0.514,0.418,0.363,0.347,0.297,0.248,0.232,0.216,0.194,0.177,0.176,0.176,0.173,0.17,0.148,0.134,0.121]
|
COD
|
2209904
|
C54H38F4MgN4
|
data_[Mg4H152C216N16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.0564]
_cell_length_b [10.5743]
_cell_length_c [19.4356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH38C54(NF)4]
_chemical_formula_sum '[Mg4 H152 C216 N16 F16]'
_cell_volume [4352.9741]
_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
[
Mg Mg0 4 0.0000 0.3469 0.7500 1.0
H H1 8 0.0171 0.3385 0.1328 1.0
H H2 8 0.0284 0.2352 0.5586 1.0
H H3 8 0.0375 0.4337 0.4892 1.0
H H4 8 0.0565 0.1446 0.1789 1.0
H H5 8 0.0709 0.0125 0.3673 1.0
H H6 8 0.0814 0.2171 0.0332 1.0
H H7 8 0.0964 0.1546 0.7301 1.0
H H8 8 0.1118 0.4754 0.4280 1.0
H H9 8 0.1235 0.1678 0.4444 1.0
H H10 8 0.1364 0.1331 0.2837 1.0
H H11 8 0.1368 0.0637 0.1102 1.0
H H12 8 0.1397 0.4892 0.7965 1.0
H H13 8 0.1651 0.2875 0.9292 1.0
H H14 8 0.1750 0.4221 0.6741 1.0
H H15 8 0.1795 0.3159 0.3415 1.0
H H16 8 0.1982 0.1408 0.7196 1.0
H H17 8 0.2176 0.2971 0.1873 1.0
H H18 8 0.2341 0.2264 0.0821 1.0
H H19 8 0.2490 0.4564 0.6115 1.0
C C20 8 0.0150 0.2746 0.5946 1.0
C C21 8 0.0378 0.2195 0.8907 1.0
C C22 8 0.0498 0.3348 0.1750 1.0
C C23 8 0.0508 0.3802 0.6258 1.0
C C24 8 0.0717 0.1203 0.9416 1.0
C C25 8 0.0733 0.2184 0.2027 1.0
C C26 8 0.0745 0.4455 0.2092 1.0
C C27 8 0.0801 0.4388 0.5143 1.0
C C28 8 0.0842 0.0035 0.9162 1.0
C C29 8 0.0907 0.1406 0.0149 1.0
C C30 8 0.0981 0.4224 0.5882 1.0
C C31 8 0.1157 0.0893 0.4618 1.0
C C32 8 0.1198 0.2235 0.8311 1.0
C C33 8 0.1211 0.2115 0.2649 1.0
C C34 8 0.1229 0.4374 0.2723 1.0
C C35 8 0.1232 0.0492 0.0611 1.0
C C36 8 0.1242 0.4627 0.4773 1.0
C C37 8 0.1303 0.1790 0.7681 1.0
C C38 8 0.1351 0.0632 0.5329 1.0
C C39 8 0.1464 0.3205 0.2996 1.0
C C40 8 0.1619 0.4309 0.6245 1.0
C C41 8 0.1713 0.2582 0.8866 1.0
C C42 8 0.1860 0.4669 0.5150 1.0
C C43 8 0.1914 0.1710 0.7618 1.0
C C44 8 0.2063 0.4522 0.5874 1.0
C C45 8 0.2318 0.2500 0.8799 1.0
C C46 8 0.2417 0.2073 0.8174 1.0
N N47 8 0.0463 0.4352 0.6858 1.0
N N48 8 0.0569 0.2493 0.8329 1.0
F F49 8 0.1684 0.1524 0.5784 1.0
F F50 8 0.2294 0.4865 0.4785 1.0
]
|
[0.45,0.238,0.257,0.495,0.422,0.5,0.27,0.378,0.355,0.66,0.515,0.36,0.549,0.218,0.779,0.554,0.401,0.904,0.579,0.603,1.0,0.67,0.512,0.5,0.488,0.478,0.354,0.331,0.307,0.3,0.266,0.262,0.251,0.244,0.226,0.206,0.19,0.184,0.175,0.156]
|
COD
|
2229864
|
C16H19O6P
|
data_[P4H76C64O24]
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/c]
_cell_length_a [14.5540]
_cell_length_b [7.7620]
_cell_length_c [19.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH19(C8O3)2]
_chemical_formula_sum '[P4 H76 C64 O24]'
_cell_volume [1643.6925]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.4147 0.6605 0.7572 1.0
H H1 4 0.0276 0.6264 0.1845 1.0
H H2 4 0.0340 0.6346 0.4184 1.0
H H3 4 0.0514 0.1850 0.2917 1.0
H H4 4 0.0893 0.7293 0.2752 1.0
H H5 4 0.1192 0.0121 0.5059 1.0
H H6 4 0.1775 0.1903 0.5154 1.0
H H7 4 0.2111 0.7393 0.7424 1.0
H H8 4 0.2190 0.1731 0.8021 1.0
H H9 4 0.2338 0.0810 0.6033 1.0
H H10 4 0.2472 0.5638 0.4601 1.0
H H11 4 0.2773 0.6924 0.5347 1.0
H H12 4 0.2812 0.0529 0.3713 1.0
H H13 4 0.2887 0.1320 0.1431 1.0
H H14 4 0.3025 0.0564 0.7974 1.0
H H15 4 0.3214 0.2434 0.3071 1.0
H H16 4 0.3835 0.6218 0.5409 1.0
H H17 4 0.4377 0.6182 0.1226 1.0
H H18 4 0.4452 0.5916 0.2577 1.0
H H19 4 0.4837 0.6444 0.4093 1.0
C C20 4 0.0156 0.7157 0.2119 1.0
C C21 4 0.0419 0.0832 0.1110 1.0
C C22 4 0.0737 0.5655 0.6622 1.0
C C23 4 0.1207 0.1564 0.1027 1.0
C C24 4 0.1590 0.1133 0.5433 1.0
C C25 4 0.1877 0.6405 0.7072 1.0
C C26 4 0.2346 0.0827 0.1475 1.0
C C27 4 0.2670 0.5648 0.6987 1.0
C C28 4 0.2990 0.6577 0.4998 1.0
C C29 4 0.3003 0.1583 0.8241 1.0
C C30 4 0.3336 0.0712 0.4343 1.0
C C31 4 0.3493 0.5570 0.9909 1.0
C C32 4 0.3948 0.2244 0.4707 1.0
C C33 4 0.4267 0.5319 0.0847 1.0
C C34 4 0.4738 0.2479 0.0655 1.0
C C35 4 0.4880 0.1244 0.6212 1.0
O O36 4 0.0120 0.1274 0.8356 1.0
O O37 4 0.0785 0.1979 0.5512 1.0
O O38 4 0.2825 0.7020 0.9463 1.0
O O39 4 0.3842 0.6455 0.2398 1.0
O O40 4 0.3861 0.1418 0.9213 1.0
O O41 4 0.4727 0.5893 0.7225 1.0
]
|
[0.399,0.255,0.24,0.375,0.287,0.221,0.501,0.144,0.546,0.158,0.85,0.539,0.273,0.52,0.144,0.391,0.365,0.501,0.62,0.719,1.0,0.533,0.5,0.427,0.295,0.294,0.219,0.212,0.206,0.2,0.193,0.187,0.185,0.181,0.175,0.175,0.162,0.152,0.148,0.13]
|
COD
|
2210479
|
C26H22MnN4O6S
|
data_[Mn4H88C104S4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [18.4800]
_cell_length_b [12.0337]
_cell_length_c [12.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH22C26S(N2O3)2]
_chemical_formula_sum '[Mn4 H88 C104 S4 N16 O24]'
_cell_volume [2497.8975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1852 0.2500 1.0
H H1 8 0.0319 0.2722 0.6974 0.5
H H2 8 0.0393 0.4865 0.7061 1.0
H H3 8 0.0396 0.1310 0.0365 1.0
H H4 8 0.0646 0.3182 0.5029 1.0
H H5 8 0.0879 0.4088 0.8172 1.0
H H6 8 0.0955 0.2881 0.7686 0.5
H H7 8 0.1351 0.1737 0.9776 1.0
H H8 8 0.1623 0.0391 0.5428 1.0
H H9 8 0.1729 0.1027 0.7137 1.0
H H10 8 0.1752 0.4270 0.6358 1.0
H H11 8 0.2211 0.0258 0.4039 1.0
H H12 8 0.2476 0.2844 0.0969 1.0
C C13 8 0.0370 0.4160 0.7407 1.0
C C14 8 0.0840 0.1779 0.0841 1.0
C C15 8 0.1061 0.3367 0.4853 1.0
C C16 8 0.1417 0.2021 0.0484 1.0
C C17 8 0.1546 0.2850 0.2525 1.0
C C18 8 0.1607 0.3271 0.3602 1.0
C C19 8 0.1729 0.4025 0.5662 1.0
C C20 8 0.2080 0.2681 0.1189 1.0
C C21 8 0.2081 0.0824 0.5939 1.0
C C22 8 0.2141 0.1205 0.6954 1.0
C C23 8 0.2167 0.3118 0.2249 1.0
C C24 8 0.2296 0.3932 0.4371 1.0
C C25 8 0.2341 0.4305 0.5427 1.0
S S26 4 0.0000 0.0457 0.7500 1.0
N N27 8 0.0891 0.2183 0.1828 1.0
N N28 8 0.0993 0.2994 0.3845 1.0
O O29 8 0.0333 0.3319 0.6681 0.5
O O30 8 0.0363 0.0302 0.3536 1.0
O O31 8 0.0643 0.1145 0.7520 1.0
O O32 8 0.0722 0.3308 0.7119 0.5
]
|
[0.272,0.226,0.216,0.503,0.376,0.175,0.471,0.933,0.205,0.186,0.371,0.465,0.41,0.297,0.463,0.606,0.415,0.156,0.54,0.574,1.0,0.653,0.649,0.494,0.473,0.335,0.257,0.251,0.223,0.191,0.157,0.152,0.143,0.143,0.141,0.14,0.137,0.126,0.116,0.112]
|
COD
|
2221618
|
C2H2AgClN2S2
|
data_[Ag4H8C8S8N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.0316]
_cell_length_b [8.4730]
_cell_length_c [18.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgH2C2S2N2Cl]
_chemical_formula_sum '[Ag4 H8 C8 S8 N8 Cl4]'
_cell_volume [627.4462]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0230 0.4640 0.3159 1.0
H H1 4 0.1137 0.3944 0.5327 1.0
H H2 4 0.1188 0.3148 0.9177 1.0
C C3 4 0.0277 0.4772 0.5601 1.0
C C4 4 0.2324 0.1488 0.8518 1.0
S S5 4 0.0677 0.7580 0.2830 1.0
S S6 4 0.1628 0.9479 0.8567 1.0
N N7 4 0.0420 0.6200 0.5387 1.0
N N8 4 0.1067 0.2145 0.9111 1.0
Cl Cl9 4 0.0130 0.0871 0.5961 1.0
]
|
[0.294,0.233,0.388,0.499,0.385,0.385,0.683,0.456,0.244,0.317,0.356,0.317,0.487,0.436,0.487,0.402,0.785,0.251,0.463,0.526,1.0,0.872,0.739,0.686,0.596,0.56,0.522,0.503,0.473,0.45,0.446,0.445,0.435,0.393,0.388,0.372,0.363,0.358,0.34,0.338]
|
COD
|
2017585
|
C12H13NO
|
data_[H52C48N4O4]
loop_
_atom_type_symbol
_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 [9.8070]
_cell_length_b [7.3982]
_cell_length_c [14.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12NO]
_chemical_formula_sum '[H52 C48 N4 O4]'
_cell_volume [960.7714]
_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 0.6995 0.4936 1.0
H H1 4 0.0435 0.6133 0.7417 1.0
H H2 4 0.1525 0.6542 0.9150 1.0
H H3 4 0.1716 0.5918 0.1692 1.0
H H4 4 0.1724 0.2203 0.4304 1.0
H H5 4 0.2197 0.0843 0.1037 1.0
H H6 4 0.2250 0.0815 0.9143 1.0
H H7 4 0.2872 0.7438 0.2445 1.0
H H8 4 0.3293 0.5420 0.0977 1.0
H H9 4 0.4099 0.6473 0.5377 1.0
H H10 4 0.4322 0.2157 0.5152 1.0
H H11 4 0.4446 0.0425 0.8822 1.0
H H12 4 0.4775 0.1959 0.7599 1.0
C C13 4 0.0108 0.1747 0.7270 1.0
C C14 4 0.0241 0.2136 0.0777 1.0
C C15 4 0.0540 0.6984 0.8758 1.0
C C16 4 0.1540 0.2388 0.7860 1.0
C C17 4 0.1660 0.1463 0.1352 1.0
C C18 4 0.2277 0.2113 0.8985 1.0
C C19 4 0.2295 0.1695 0.2385 1.0
C C20 4 0.2631 0.6575 0.1918 1.0
C C21 4 0.3565 0.6291 0.1502 1.0
C C22 4 0.3884 0.2246 0.4399 1.0
C C23 4 0.4891 0.1630 0.9064 1.0
C C24 4 0.4974 0.2252 0.3198 1.0
N N25 4 0.3753 0.0905 0.2959 1.0
O O26 4 0.3859 0.0489 0.3953 1.0
]
|
[0.208,0.195,0.303,0.361,0.195,0.148,0.248,0.318,0.552,0.203,0.419,0.267,0.4,0.24,0.287,0.538,0.658,0.454,0.299,0.702,1.0,0.887,0.702,0.59,0.364,0.351,0.348,0.324,0.323,0.298,0.297,0.279,0.266,0.257,0.252,0.246,0.241,0.23,0.21,0.205]
|
COD
|
2218120
|
C25H23NO
|
data_[H46C50N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3311]
_cell_length_b [9.5793]
_cell_length_c [11.5736]
_cell_angle_alpha [92.1630]
_cell_angle_beta [103.1920]
_cell_angle_gamma [101.5200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C25NO]
_chemical_formula_sum '[H46 C50 N2 O2]'
_cell_volume [983.1496]
_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 0.0145 0.6080 0.0739 1.0
H H1 2 0.0262 0.6064 0.8361 1.0
H H2 2 0.0372 0.5842 0.7037 1.0
H H3 2 0.0506 0.1801 0.5150 1.0
H H4 2 0.0721 0.0398 0.3573 1.0
H H5 2 0.1083 0.3784 0.2686 1.0
H H6 2 0.1156 0.8474 0.0759 1.0
H H7 2 0.1485 0.3626 0.6718 1.0
H H8 2 0.1884 0.8705 0.8595 1.0
H H9 2 0.1917 0.2102 0.9396 1.0
H H10 2 0.2020 0.6182 0.4194 1.0
H H11 2 0.2062 0.9976 0.6982 1.0
H H12 2 0.2675 0.4889 0.6439 1.0
H H13 2 0.3029 0.8577 0.4237 1.0
H H14 2 0.3133 0.4583 0.9542 1.0
H H15 2 0.3204 0.3771 0.7304 1.0
H H16 2 0.3589 0.2267 0.9299 1.0
H H17 2 0.3742 0.4084 0.1885 1.0
H H18 2 0.3770 0.5612 0.1347 1.0
H H19 2 0.3951 0.7904 0.9673 1.0
H H20 2 0.4301 0.0478 0.6372 1.0
H H21 2 0.4778 0.3858 0.5605 1.0
H H22 2 0.4997 0.7533 0.5980 1.0
C C23 2 0.0294 0.4293 0.2435 1.0
C C24 2 0.0731 0.6581 0.1449 1.0
C C25 2 0.0970 0.5863 0.2462 1.0
C C26 2 0.1336 0.8022 0.1458 1.0
C C27 2 0.1418 0.1937 0.4928 1.0
C C28 2 0.1547 0.1092 0.3980 1.0
C C29 2 0.1839 0.6639 0.3497 1.0
C C30 2 0.2198 0.1077 0.1442 1.0
C C31 2 0.2209 0.8797 0.2503 1.0
C C32 2 0.2449 0.8080 0.3524 1.0
C C33 2 0.2485 0.3901 0.6599 1.0
C C34 2 0.2627 0.2987 0.5557 1.0
C C35 2 0.2791 0.8900 0.8367 1.0
C C36 2 0.2893 0.1265 0.3627 1.0
C C37 2 0.2896 0.9659 0.7398 1.0
C C38 2 0.2960 0.2432 0.9829 1.0
C C39 2 0.2966 0.0365 0.2530 1.0
C C40 2 0.3241 0.3997 0.0164 1.0
C C41 2 0.3620 0.4623 0.1232 1.0
C C42 2 0.3954 0.3160 0.5198 1.0
C C43 2 0.4019 0.8417 0.9014 1.0
C C44 2 0.4094 0.2320 0.4246 1.0
C C45 2 0.4233 0.9961 0.7029 1.0
C C46 2 0.4543 0.0522 0.2345 1.0
C C47 2 0.4658 0.1272 0.1358 1.0
N N48 2 0.3261 0.1596 0.0842 1.0
O O49 2 0.0897 0.1195 0.1182 1.0
]
|
[0.208,0.236,0.221,0.287,0.322,0.338,0.168,0.257,0.213,0.225,0.344,0.157,0.325,0.272,0.222,0.263,0.478,0.325,0.236,0.171,1.0,0.983,0.895,0.821,0.684,0.674,0.59,0.506,0.501,0.463,0.461,0.414,0.396,0.39,0.39,0.385,0.385,0.372,0.355,0.355]
|
COD
|
2212939
|
C18H20Cl2D12N4O2S2
|
data_[H128C72S8N16Cl8O8]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [24.8142]
_cell_length_b [10.1662]
_cell_length_c [9.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H16C9SN2ClO]
_chemical_formula_sum '[H128 C72 S8 N16 Cl8 O8]'
_cell_volume [2383.4860]
_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 0.0108 0.4091 0.3869 1.0
H H1 8 0.0147 0.4341 0.8710 1.0
H H2 8 0.0248 0.1480 0.4690 1.0
H H3 8 0.0626 0.0160 0.4920 1.0
H H4 8 0.0789 0.4233 0.5583 1.0
H H5 8 0.0839 0.4328 0.0328 1.0
H H6 8 0.0881 0.1590 0.4460 1.0
H H7 8 0.1001 0.3939 0.3107 1.0
H H8 8 0.1201 0.4565 0.8186 1.0
H H9 8 0.1358 0.0031 0.6860 1.0
H H10 8 0.1437 0.1180 0.8052 1.0
H H11 8 0.1568 0.1480 0.6408 1.0
H H12 8 0.1811 0.2760 0.2812 1.0
H H13 8 0.1976 0.1752 0.0629 1.0
H H14 8 0.2331 0.2847 0.8650 1.0
H H15 8 0.2497 0.0172 0.1738 1.0
C C16 8 0.0192 0.4917 0.4378 1.0
C C17 8 0.0597 0.1120 0.4979 1.0
C C18 8 0.1149 0.4621 0.3746 1.0
C C19 8 0.1344 0.0975 0.7069 1.0
C C20 8 0.1686 0.4168 0.4310 1.0
C C21 8 0.1963 0.3184 0.3614 1.0
C C22 8 0.2324 0.1542 0.0277 1.0
C C23 8 0.2363 0.4407 0.5919 1.0
C C24 8 0.2469 0.2826 0.4110 1.0
S S25 8 0.0666 0.1500 0.6815 1.0
N N26 8 0.0757 0.4880 0.4908 1.0
N N27 8 0.1874 0.4775 0.5465 1.0
Cl Cl28 8 0.0850 0.2266 0.0951 1.0
O O29 8 0.0684 0.2988 0.6896 1.0
]
|
[0.651,0.38,0.311,0.685,0.325,0.905,0.363,0.481,0.185,0.079,0.541,0.198,0.244,0.305,0.224,0.209,0.939,0.374,0.354,0.544,1.0,0.637,0.489,0.339,0.322,0.31,0.258,0.252,0.242,0.222,0.208,0.153,0.151,0.145,0.141,0.132,0.128,0.124,0.12,0.117]
|
COD
|
2209452
|
C19H17N3
|
data_[H136C152N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.8370]
_cell_length_b [7.9060]
_cell_length_c [17.9200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C19N3]
_chemical_formula_sum '[H136 C152 N24]'
_cell_volume [3110.8077]
_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 0.0031 0.3853 0.1666 0.513
H H1 8 0.0092 0.1600 0.1754 0.487
H H2 8 0.0249 0.3529 0.1868 0.487
H H3 8 0.0289 0.2045 0.1925 0.513
H H4 8 0.0600 0.0762 0.3756 0.513
H H5 8 0.0687 0.4291 0.3904 0.487
H H6 8 0.0798 0.2252 0.3298 0.513
H H7 8 0.0804 0.2941 0.3317 0.487
H H8 8 0.0828 0.1162 0.5288 0.513
H H9 8 0.0847 0.1388 0.5499 0.487
H H10 8 0.0894 0.0800 0.4278 0.487
H H11 8 0.0900 0.3027 0.5566 0.513
H H12 8 0.0902 0.3340 0.5384 0.487
H H13 8 0.0927 0.2370 0.8530 1.0
H H14 8 0.0996 0.3969 0.4419 0.513
H H15 8 0.1393 0.2200 0.4567 0.487
H H16 8 0.1399 0.2332 0.4588 0.513
H H17 8 0.1402 0.4543 0.6811 1.0
H H18 8 0.1427 0.0445 0.2018 1.0
H H19 8 0.1591 0.2460 0.9090 1.0
H H20 8 0.2020 0.1146 0.6002 1.0
H H21 8 0.2066 0.4319 0.8030 1.0
H H22 8 0.2092 0.0687 0.3235 1.0
H H23 8 0.2306 0.2741 0.5719 1.0
H H24 8 0.2443 0.4068 0.4378 1.0
C C25 8 0.0035 0.2471 0.4939 1.0
C C26 8 0.0037 0.2690 0.1496 1.0
C C27 8 0.0134 0.2273 0.6333 1.0
C C28 8 0.0242 0.2435 0.9450 1.0
C C29 8 0.0319 0.2633 0.0826 1.0
C C30 8 0.0611 0.1983 0.3708 0.513
C C31 8 0.0632 0.3113 0.3749 0.487
C C32 8 0.0719 0.2307 0.5132 1.0
C C33 8 0.0876 0.2571 0.9580 1.0
C C34 8 0.0949 0.2774 0.0971 1.0
C C35 8 0.0959 0.1977 0.4431 0.487
C C36 8 0.0985 0.2749 0.4471 0.513
C C37 8 0.1220 0.2754 0.0356 1.0
C C38 8 0.1354 0.2928 0.1776 1.0
C C39 8 0.1544 0.4482 0.2094 1.0
C C40 8 0.1558 0.1509 0.2215 1.0
C C41 8 0.1870 0.2987 0.0546 1.0
C C42 8 0.1942 0.4616 0.2827 1.0
C C43 8 0.1956 0.1659 0.2947 1.0
C C44 8 0.2156 0.3209 0.3259 1.0
C C45 8 0.2390 0.1638 0.5949 1.0
N N46 8 0.0438 0.2146 0.6957 1.0
N N47 8 0.1148 0.2528 0.8994 1.0
N N48 8 0.2387 0.3183 0.0712 1.0
]
|
[0.179,0.574,0.868,0.238,0.37,0.383,0.362,0.851,0.419,0.878,0.203,0.658,0.663,0.679,0.986,0.466,0.526,0.3,0.571,0.414,1.0,0.191,0.183,0.169,0.164,0.116,0.114,0.109,0.102,0.091,0.08,0.069,0.067,0.066,0.053,0.051,0.051,0.048,0.048,0.046]
|
COD
|
2202542
|
C26H37F6OPRu3
|
data_[P4H148Ru12C104O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [10.7380]
_cell_length_b [19.5220]
_cell_length_c [13.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [PH37Ru3C26OF6]
_chemical_formula_sum '[P4 H148 Ru12 C104 O4 F24]'
_cell_volume [2856.8000]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0000 0.0000 1.0
H H1 16 0.0644 0.0916 0.7557 0.5
H H2 16 0.0842 0.7001 0.3149 0.5
H H3 16 0.0875 0.1980 0.3243 0.5
H H4 16 0.0897 0.0427 0.2698 0.5
H H5 16 0.1098 0.1523 0.6248 0.5
H H6 16 0.1108 0.0533 0.3611 0.5
H H7 16 0.1678 0.0024 0.6576 0.5
H H8 16 0.1800 0.1304 0.7988 0.5
H H9 16 0.1854 0.6911 0.8633 1.0
H H10 16 0.1859 0.1581 0.8922 0.5
H H11 16 0.1990 0.0728 0.7202 0.5
H H12 16 0.2018 0.2124 0.8085 0.5
H H13 16 0.2126 0.0717 0.3158 0.5
H H14 16 0.2167 0.0995 0.4958 1.0
H H15 16 0.2500 0.2285 0.5853 0.5
H H16 8 0.0000 0.1325 0.1385 1.0
Ru Ru17 8 0.0000 0.1785 0.4355 1.0
H H18 8 0.0547 0.2500 0.4729 0.5
Ru Ru19 4 0.0000 0.2500 0.2614 1.0
C C20 16 0.0659 0.1323 0.5733 1.0
C C21 16 0.0662 0.0722 0.4141 1.0
C C22 16 0.1105 0.7149 0.8629 1.0
C C23 16 0.1301 0.6011 0.5055 1.0
C C24 16 0.1356 0.1627 0.6596 0.5
C C25 16 0.1411 0.0434 0.3274 0.5
C C26 16 0.1457 0.1094 0.7411 0.5
C C27 16 0.2391 0.6932 0.1337 0.5
C C28 8 0.0000 0.1801 0.1377 1.0
O O29 8 0.1010 0.7500 0.6202 0.5
F F30 16 0.1028 0.0173 0.0790 1.0
F F31 8 0.0000 0.0783 0.9657 1.0
]
|
[0.684,0.746,0.154,0.601,0.36,0.485,0.508,0.675,0.183,0.744,0.613,0.577,0.101,0.426,0.385,0.962,0.626,0.176,0.543,0.116,1.0,0.868,0.695,0.647,0.595,0.562,0.556,0.52,0.512,0.509,0.508,0.502,0.49,0.486,0.478,0.477,0.474,0.467,0.454,0.435]
|
COD
|
2242311
|
C14H21NO6
|
data_[H42C28N2O12]
loop_
_atom_type_symbol
_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 [10.8002]
_cell_length_b [5.1439]
_cell_length_c [13.3931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H21C14NO6]
_chemical_formula_sum '[H42 C28 N2 O12]'
_cell_volume [736.1078]
_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 0.0273 0.2905 0.2966 1.0
H H1 2 0.0454 0.2957 0.4173 1.0
H H2 2 0.0591 0.9743 0.6462 1.0
H H3 2 0.0690 0.6430 0.9590 1.0
H H4 2 0.0773 0.4533 0.7776 1.0
H H5 2 0.1005 0.8965 0.4869 1.0
H H6 2 0.1330 0.9660 0.0780 1.0
H H7 2 0.1388 0.4296 0.1636 1.0
H H8 2 0.1593 0.3027 0.9406 1.0
H H9 2 0.1900 0.3163 0.7327 1.0
H H10 2 0.2183 0.8744 0.3557 1.0
H H11 2 0.2316 0.2049 0.2109 1.0
H H12 2 0.3009 0.3019 0.6259 1.0
H H13 2 0.3326 0.4911 0.1099 1.0
H H14 2 0.3524 0.3645 0.8864 1.0
H H15 2 0.3680 0.8350 0.9740 1.0
H H16 2 0.4179 0.2803 0.4931 1.0
H H17 2 0.4300 0.1750 0.0610 1.0
H H18 2 0.4477 0.2088 0.3272 1.0
H H19 2 0.4488 0.9013 0.6162 1.0
H H20 2 0.4772 0.8997 0.7368 1.0
C C21 2 0.0158 0.8065 0.6442 1.0
C C22 2 0.1504 0.4862 0.7426 1.0
C C23 2 0.1644 0.7690 0.4887 1.0
C C24 2 0.1849 0.2727 0.1472 1.0
C C25 2 0.1858 0.5977 0.5705 1.0
C C26 2 0.2136 0.4440 0.9743 1.0
C C27 2 0.2348 0.7560 0.4104 1.0
C C28 2 0.2439 0.6543 0.8104 1.0
C C29 2 0.2776 0.3493 0.0773 1.0
C C30 2 0.2825 0.4181 0.5706 1.0
C C31 2 0.3101 0.5253 0.9065 1.0
C C32 2 0.3286 0.5736 0.4108 1.0
C C33 2 0.3529 0.4053 0.4915 1.0
C C34 2 0.4858 0.3812 0.3254 1.0
N N35 2 0.1066 0.5973 0.6448 1.0
O O36 2 0.0967 0.0803 0.1047 1.0
O O37 2 0.1379 0.6653 0.9901 1.0
O O38 2 0.2641 0.8787 0.7913 1.0
O O39 2 0.3535 0.1285 0.0629 1.0
O O40 2 0.3924 0.5762 0.3285 1.0
O O41 2 0.4032 0.6914 0.9578 1.0
]
|
[0.432,0.422,0.416,0.213,0.213,0.387,0.928,0.221,0.447,0.23,0.422,0.163,0.186,0.148,0.451,0.126,0.109,0.845,0.845,0.836,1.0,0.99,0.97,0.951,0.936,0.914,0.824,0.615,0.594,0.591,0.587,0.576,0.574,0.565,0.563,0.49,0.489,0.465,0.463,0.403]
|
COD
|
2019527
|
C26H16CdN2O4S2
|
data_[Cd4H64C104S8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2769]
_cell_length_b [12.4664]
_cell_length_c [16.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH16C26S2(NO2)2]
_chemical_formula_sum '[Cd4 H64 C104 S8 N8 O16]'
_cell_volume [2281.6888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.4322 0.6294 0.5131 1.0
H H1 4 0.0133 0.6013 0.9042 1.0
H H2 4 0.0150 0.0850 0.8305 1.0
H H3 4 0.0277 0.0815 0.4230 1.0
H H4 4 0.1136 0.6931 0.1811 1.0
H H5 4 0.1608 0.5575 0.6555 1.0
H H6 4 0.1640 0.2201 0.0733 1.0
H H7 4 0.1750 0.1734 0.9432 1.0
H H8 4 0.2500 0.5175 0.0988 1.0
H H9 4 0.2618 0.0909 0.4907 1.0
H H10 4 0.2770 0.6211 0.3004 1.0
H H11 4 0.3175 0.6935 0.1117 1.0
H H12 4 0.3176 0.1134 0.3620 1.0
H H13 4 0.3981 0.0447 0.2750 1.0
H H14 4 0.4059 0.2277 0.2265 1.0
H H15 4 0.4246 0.1261 0.1147 1.0
H H16 4 0.4888 0.1043 0.7576 1.0
C C17 4 0.0050 0.6659 0.4599 1.0
C C18 4 0.0093 0.1071 0.8820 1.0
C C19 4 0.0369 0.5523 0.1266 1.0
C C20 4 0.0460 0.0574 0.6373 1.0
C C21 4 0.0949 0.5894 0.6086 1.0
C C22 4 0.0982 0.1864 0.0278 1.0
C C23 4 0.1047 0.6176 0.5312 1.0
C C24 4 0.1053 0.1581 0.9499 1.0
C C25 4 0.1218 0.6191 0.1880 1.0
C C26 4 0.1435 0.1032 0.7102 1.0
C C27 4 0.2190 0.5756 0.2595 1.0
C C28 4 0.2222 0.5999 0.5262 1.0
C C29 4 0.2331 0.0360 0.7727 1.0
C C30 4 0.2822 0.5433 0.0612 1.0
C C31 4 0.2893 0.0205 0.4971 1.0
C C32 4 0.3248 0.6491 0.0693 1.0
C C33 4 0.3374 0.5191 0.9410 1.0
C C34 4 0.3439 0.0775 0.8500 1.0
C C35 4 0.3465 0.0433 0.3716 1.0
C C36 4 0.3810 0.6250 0.9551 1.0
C C37 4 0.3956 0.0029 0.3206 1.0
C C38 4 0.4367 0.6676 0.9015 1.0
C C39 4 0.4440 0.6024 0.8345 1.0
C C40 4 0.4465 0.2447 0.6951 1.0
C C41 4 0.4586 0.1943 0.1277 1.0
C C42 4 0.4955 0.1452 0.7130 1.0
S S43 4 0.0140 0.6955 0.3568 1.0
S S44 4 0.1542 0.2456 0.7276 1.0
N N45 4 0.3751 0.6888 0.0193 1.0
N N46 4 0.4831 0.7312 0.4180 1.0
O O47 4 0.2242 0.6116 0.4519 1.0
O O48 4 0.3168 0.5780 0.5956 1.0
O O49 4 0.3674 0.1746 0.8561 1.0
O O50 4 0.4166 0.0107 0.9064 1.0
]
|
[0.247,0.492,0.132,0.304,0.414,0.178,0.259,0.345,0.58,0.277,0.48,0.169,0.265,0.318,0.445,0.36,0.178,0.215,0.272,0.333,1.0,0.846,0.839,0.832,0.798,0.79,0.757,0.735,0.718,0.671,0.634,0.629,0.598,0.545,0.515,0.501,0.495,0.495,0.479,0.478]
|
COD
|
2219272
|
C13H19NO
|
data_[H76C52N4O4]
loop_
_atom_type_symbol
_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 [8.9581]
_cell_length_b [8.7684]
_cell_length_c [15.8400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C13NO]
_chemical_formula_sum '[H76 C52 N4 O4]'
_cell_volume [1199.6404]
_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 0.0125 0.0909 0.2097 1.0
H H1 4 0.0404 0.2455 0.7560 1.0
H H2 4 0.0727 0.1026 0.3140 1.0
H H3 4 0.0736 0.2434 0.5564 1.0
H H4 4 0.1061 0.7092 0.1009 1.0
H H5 4 0.1299 0.6740 0.8671 1.0
H H6 4 0.1320 0.0322 0.9727 1.0
H H7 4 0.1427 0.6452 0.6640 1.0
H H8 4 0.1867 0.1413 0.5167 1.0
H H9 4 0.1884 0.5441 0.2200 1.0
H H10 4 0.2125 0.1513 0.6204 1.0
H H11 4 0.2504 0.1304 0.9350 1.0
H H12 4 0.2744 0.0866 0.1170 1.0
H H13 4 0.2813 0.7499 0.1512 1.0
H H14 4 0.3069 0.5241 0.4875 1.0
H H15 4 0.3102 0.5988 0.9947 1.0
H H16 4 0.4131 0.0339 0.3192 1.0
H H17 4 0.4337 0.1745 0.4777 1.0
H H18 4 0.4555 0.0380 0.7718 1.0
C C19 4 0.0061 0.1496 0.2612 1.0
C C20 4 0.1613 0.6508 0.2325 1.0
C C21 4 0.1740 0.7499 0.6552 1.0
C C22 4 0.1804 0.2080 0.5653 1.0
C C23 4 0.2345 0.7061 0.8776 1.0
C C24 4 0.2398 0.0654 0.9834 1.0
C C25 4 0.2781 0.7016 0.3163 1.0
C C26 4 0.2869 0.1551 0.0688 1.0
C C27 4 0.3418 0.6611 0.9535 1.0
C C28 4 0.4338 0.6577 0.3341 1.0
C C29 4 0.4417 0.1082 0.2827 1.0
C C30 4 0.4557 0.2030 0.0897 1.0
C C31 4 0.4941 0.7060 0.9697 1.0
N N32 4 0.4801 0.5593 0.2727 1.0
O O33 4 0.4030 0.2407 0.2909 1.0
]
|
[0.228,0.26,0.254,0.31,0.112,0.345,0.224,0.338,0.593,0.455,0.371,0.298,0.193,0.278,0.259,0.341,0.458,0.34,0.661,0.595,1.0,0.839,0.518,0.469,0.436,0.427,0.388,0.357,0.306,0.288,0.278,0.276,0.263,0.232,0.232,0.223,0.203,0.195,0.182,0.178]
|
COD
|
2222008
|
C24H22N4O2
|
data_[H44C48N8O4]
loop_
_atom_type_symbol
_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 [9.9230]
_cell_length_b [9.1840]
_cell_length_c [12.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12N2O]
_chemical_formula_sum '[H44 C48 N8 O4]'
_cell_volume [1000.4125]
_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 0.0205 0.1245 0.0731 1.0
H H1 4 0.0734 0.5930 0.6866 1.0
H H2 4 0.0908 0.1489 0.9025 1.0
H H3 4 0.1192 0.6407 0.0956 1.0
H H4 4 0.1397 0.5618 0.5183 1.0
H H5 4 0.1644 0.1789 0.7612 1.0
H H6 4 0.2024 0.6654 0.9506 1.0
H H7 4 0.3362 0.0148 0.4184 1.0
H H8 4 0.4364 0.0277 0.2478 1.0
H H9 4 0.4697 0.2398 0.9828 1.0
H H10 4 0.4725 0.5415 0.3917 1.0
C C11 4 0.0310 0.0624 0.8650 1.0
C C12 4 0.0348 0.5356 0.4636 1.0
C C13 4 0.0913 0.5079 0.2872 1.0
C C14 4 0.1746 0.5659 0.0844 1.0
C C15 4 0.2057 0.0574 0.6535 1.0
C C16 4 0.2250 0.5807 0.9969 1.0
C C17 4 0.2948 0.1696 0.6387 1.0
C C18 4 0.3060 0.0257 0.4784 1.0
C C19 4 0.3450 0.1532 0.5499 1.0
C C20 4 0.4123 0.1096 0.1981 1.0
C C21 4 0.4341 0.2338 0.0399 1.0
C C22 4 0.4680 0.1165 0.1137 1.0
N N23 4 0.1536 0.0855 0.7388 1.0
N N24 4 0.3284 0.2107 0.2120 1.0
O O25 4 0.0817 0.6378 0.2675 1.0
]
|
[0.391,0.291,0.323,0.28,0.262,0.212,0.193,0.239,0.342,0.424,0.215,0.459,0.761,0.436,0.724,0.362,0.324,0.459,0.619,0.323,1.0,0.333,0.276,0.218,0.213,0.171,0.161,0.159,0.152,0.149,0.135,0.098,0.097,0.091,0.087,0.084,0.082,0.081,0.08,0.074]
|
COD
|
2212230
|
C37H21FN9
|
data_[H42C74N18F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5476]
_cell_length_b [10.8917]
_cell_length_c [15.3460]
_cell_angle_alpha [101.2030]
_cell_angle_beta [94.1890]
_cell_angle_gamma [100.2150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C37N9F]
_chemical_formula_sum '[H42 C74 N18 F2]'
_cell_volume [1531.0213]
_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 0.0070 0.3277 0.0473 1.0
H H1 2 0.0137 0.7390 0.5736 1.0
H H2 2 0.0213 0.1096 0.8612 1.0
H H3 2 0.0255 0.0034 0.2220 1.0
H H4 2 0.1049 0.2368 0.5528 1.0
H H5 2 0.1236 0.1968 0.1131 1.0
H H6 2 0.1236 0.5367 0.2985 1.0
H H7 2 0.1243 0.9861 0.1451 1.0
H H8 2 0.1916 0.6207 0.0141 1.0
H H9 2 0.2419 0.5116 0.4256 1.0
H H10 2 0.2460 0.0452 0.9047 1.0
H H11 2 0.2502 0.9899 0.5664 1.0
H H12 2 0.2761 0.3305 0.9624 1.0
H H13 2 0.2830 0.7426 0.0786 1.0
H H14 2 0.3029 0.5956 0.8514 1.0
H H15 2 0.3576 0.9148 0.9729 1.0
H H16 2 0.3744 0.9668 0.6920 1.0
H H17 2 0.4099 0.2690 0.4591 1.0
H H18 2 0.4708 0.7581 0.4150 1.0
H H19 2 0.4771 0.2641 0.9077 1.0
H H20 2 0.4951 0.4671 0.2041 1.0
C C21 2 0.0046 0.3459 0.6432 1.0
C C22 2 0.0254 0.1732 0.0964 1.0
C C23 2 0.0269 0.9777 0.1586 1.0
C C24 2 0.0350 0.2866 0.5569 1.0
C C25 2 0.0355 0.6986 0.5185 1.0
C C26 2 0.0440 0.7488 0.9432 1.0
C C27 2 0.0468 0.3826 0.8085 1.0
C C28 2 0.0478 0.9390 0.8883 1.0
C C29 2 0.0773 0.3288 0.7210 1.0
C C30 2 0.1021 0.5772 0.3537 1.0
C C31 2 0.1426 0.6224 0.5156 1.0
C C32 2 0.1670 0.9723 0.4008 1.0
C C33 2 0.1727 0.5621 0.4296 1.0
C C34 2 0.1859 0.2545 0.7203 1.0
C C35 2 0.1868 0.6676 0.6798 1.0
C C36 2 0.1929 0.9699 0.9146 1.0
C C37 2 0.2146 0.6066 0.5937 1.0
C C38 2 0.2581 0.7000 0.0163 1.0
C C39 2 0.2597 0.8919 0.9548 1.0
C C40 2 0.2732 0.8952 0.3978 1.0
C C41 2 0.2999 0.8379 0.3107 1.0
C C42 2 0.3194 0.9393 0.5615 1.0
C C43 2 0.3203 0.2456 0.2949 1.0
C C44 2 0.3212 0.5304 0.5937 1.0
C C45 2 0.3466 0.8781 0.4752 1.0
C C46 2 0.3615 0.3449 0.9994 1.0
C C47 2 0.3715 0.4045 0.0867 1.0
C C48 2 0.3877 0.6105 0.8891 1.0
C C49 2 0.3916 0.6700 0.9774 1.0
C C50 2 0.3928 0.9248 0.6365 1.0
C C51 2 0.4257 0.1678 0.2914 1.0
C C52 2 0.4435 0.1018 0.2043 1.0
C C53 2 0.4515 0.7993 0.4705 1.0
C C54 2 0.4770 0.2164 0.4545 1.0
C C55 2 0.4816 0.3062 0.9670 1.0
C C56 2 0.4927 0.4275 0.1445 1.0
C C57 2 0.4975 0.8463 0.6318 1.0
N N58 2 0.0286 0.4229 0.8805 1.0
N N59 2 0.0819 0.0341 0.4017 1.0
N N60 2 0.1669 0.7141 0.7496 1.0
N N61 2 0.1855 0.7826 0.9685 1.0
N N62 2 0.2346 0.3067 0.2975 1.0
N N63 2 0.2725 0.1953 0.7228 1.0
N N64 2 0.3197 0.7933 0.2403 1.0
N N65 2 0.4062 0.4685 0.5968 1.0
N N66 2 0.4525 0.0476 0.1340 1.0
F F67 2 0.2541 0.4461 0.1176 1.0
]
|
[0.304,0.312,0.314,0.291,0.358,0.306,0.146,0.322,0.623,0.188,0.402,0.223,0.295,0.301,0.497,0.336,0.324,0.302,0.632,0.394,1.0,0.882,0.859,0.452,0.442,0.338,0.29,0.27,0.253,0.238,0.228,0.219,0.182,0.174,0.17,0.166,0.164,0.161,0.146,0.139]
|
COD
|
2210970
|
C10H12Cl2N2
|
data_[H24C20N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5766]
_cell_length_b [5.1650]
_cell_length_c [12.2001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5NCl]
_chemical_formula_sum '[H24 C20 N4 Cl4]'
_cell_volume [527.8466]
_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 0.1108 0.5459 0.8245 1.0
H H1 4 0.1644 0.0235 0.6864 1.0
H H2 4 0.2639 0.6581 0.4402 1.0
H H3 4 0.3615 0.2372 0.0139 1.0
H H4 4 0.3838 0.1565 0.6265 1.0
H H5 4 0.3910 0.0653 0.1105 1.0
C C6 4 0.0631 0.6575 0.8674 1.0
C C7 4 0.0840 0.0054 0.0029 1.0
C C8 4 0.1028 0.1436 0.6392 1.0
C C9 4 0.1545 0.6658 0.4366 1.0
C C10 4 0.1725 0.1932 0.0762 1.0
N N11 4 0.3439 0.2116 0.0824 1.0
Cl Cl12 4 0.4478 0.2143 0.3544 1.0
]
|
[0.333,0.294,0.294,0.517,0.236,0.378,0.815,0.651,0.453,0.298,0.386,0.404,0.836,0.854,0.785,0.606,0.426,0.386,0.304,0.449,1.0,0.982,0.896,0.86,0.796,0.613,0.6,0.593,0.557,0.503,0.495,0.488,0.476,0.438,0.438,0.408,0.385,0.379,0.378,0.375]
|
COD
|
2204047
|
C22H62N3OSi6Sm
|
data_[Sm2Si12H124.32C44.16N6O2.04]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [16.4900]
_cell_length_b [16.4900]
_cell_length_c [8.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Sm2Si12H124.32C44.16N6O2.04]
_chemical_formula_sum '[Sm2 Si12 H124.32 C44.16 N6 O2.04]'
_cell_volume [1965.9859]
_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
[
Sm Sm0 4 0.3333 0.6667 0.1883 0.5
Si Si1 12 0.1679 0.4559 0.3887 1.0
H H2 12 0.0018 0.0441 0.4063 0.17
H H3 12 0.0022 0.3825 0.3850 1.0
H H4 12 0.0099 0.1451 0.8538 0.17
H H5 12 0.0167 0.1077 0.2477 0.17
H H6 12 0.0194 0.1300 0.6634 0.17
H H7 12 0.0262 0.1650 0.1367 0.17
H H8 12 0.0355 0.3485 0.2367 1.0
H H9 12 0.0406 0.1501 0.8222 0.17
H H10 12 0.0427 0.1818 0.3262 0.17
H H11 12 0.0431 0.4471 0.2341 1.0
H H12 12 0.0614 0.1574 0.6334 0.17
H H13 12 0.1231 0.3340 0.5769 1.0
H H14 12 0.1294 0.5175 0.6148 1.0
H H15 12 0.1437 0.3174 0.0677 1.0
H H16 12 0.1584 0.3910 0.9355 1.0
H H17 12 0.1740 0.5794 0.0182 1.0
H H18 12 0.2382 0.5723 0.5898 1.0
C C19 12 0.0070 0.1050 0.2670 0.17
C C20 12 0.0230 0.0560 0.2940 0.17
C C21 12 0.0270 0.1350 0.2390 0.17
C C22 12 0.0475 0.4019 0.3003 1.0
C C23 12 0.0510 0.1190 0.7300 0.17
C C24 12 0.1753 0.3634 0.5046 1.0
C C25 12 0.1786 0.5460 0.5369 1.0
N N26 6 0.2550 0.5101 0.2500 1.0
O O27 12 0.0090 0.0280 0.6950 0.17
]
|
[0.267,0.276,0.318,0.302,0.42,0.473,0.459,0.388,0.34,0.399,0.769,0.948,0.069,0.674,0.56,0.484,0.502,0.368,0.772,0.521,1.0,0.781,0.777,0.758,0.707,0.522,0.477,0.375,0.366,0.351,0.35,0.349,0.34,0.339,0.31,0.305,0.274,0.274,0.266,0.26]
|
COD
|
2017909
|
C13H16N4O7
|
data_[H32C26N8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7159]
_cell_length_b [11.9970]
_cell_length_c [12.6447]
_cell_angle_alpha [111.3700]
_cell_angle_beta [99.5040]
_cell_angle_gamma [100.7720]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C13N4O7]
_chemical_formula_sum '[H32 C26 N8 O14]'
_cell_volume [767.0392]
_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 0.0853 0.6840 0.0859 1.0
H H1 2 0.1350 0.9531 0.9452 1.0
H H2 2 0.1728 0.4252 0.1952 1.0
H H3 2 0.1948 0.1729 0.3343 1.0
H H4 2 0.2291 0.8814 0.2825 1.0
H H5 2 0.2322 0.5932 0.5773 1.0
H H6 2 0.2379 0.6756 0.9921 1.0
H H7 2 0.2830 0.6745 0.2719 1.0
H H8 2 0.2871 0.1475 0.6952 1.0
H H9 2 0.3320 0.8823 0.9506 1.0
H H10 2 0.3410 0.5563 0.0956 1.0
H H11 2 0.4268 0.3383 0.8857 1.0
H H12 2 0.4354 0.1383 0.5996 1.0
H H13 2 0.4580 0.3480 0.7102 1.0
H H14 2 0.4637 0.9851 0.3006 1.0
H H15 2 0.4868 0.1315 0.8835 1.0
C C16 2 0.0293 0.7171 0.6109 1.0
C C17 2 0.0438 0.5658 0.6919 1.0
C C18 2 0.1204 0.3901 0.2447 1.0
C C19 2 0.1205 0.6208 0.6196 1.0
C C20 2 0.1348 0.2376 0.3277 1.0
C C21 2 0.1462 0.4624 0.7059 1.0
C C22 2 0.1842 0.9073 0.0784 1.0
C C23 2 0.2050 0.2934 0.2559 1.0
C C24 2 0.2496 0.7061 0.0757 1.0
C C25 2 0.3521 0.8477 0.1322 1.0
C C26 2 0.3880 0.8962 0.2650 1.0
C C27 2 0.4128 0.6456 0.1302 1.0
C C28 2 0.4505 0.1678 0.6834 1.0
N N29 2 0.1221 0.7782 0.5386 1.0
N N30 2 0.2169 0.9123 0.9778 1.0
N N31 2 0.3703 0.2447 0.1842 1.0
N N32 2 0.4414 0.6953 0.2597 1.0
O O33 2 0.0238 0.9467 0.1239 1.0
O O34 2 0.0379 0.8616 0.5294 1.0
O O35 2 0.0597 0.4116 0.7665 1.0
O O36 2 0.2817 0.7429 0.4922 1.0
O O37 2 0.3122 0.4372 0.6549 1.0
O O38 2 0.4018 0.2812 0.1075 1.0
O O39 2 0.4706 0.1699 0.2050 1.0
]
|
[0.333,0.338,0.217,0.322,0.292,0.227,0.22,0.429,0.342,0.208,0.385,0.183,0.363,0.226,0.426,0.691,0.532,0.27,0.173,0.256,1.0,0.402,0.392,0.272,0.227,0.223,0.218,0.205,0.185,0.184,0.162,0.16,0.139,0.121,0.118,0.116,0.114,0.108,0.104,0.095]
|
COD
|
2234822
|
C18H15NO4
|
data_[H30C36N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0300]
_cell_length_b [8.9710]
_cell_length_c [14.0230]
_cell_angle_alpha [90.9450]
_cell_angle_beta [95.2050]
_cell_angle_gamma [97.8620]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C18NO4]
_chemical_formula_sum '[H30 C36 N2 O8]'
_cell_volume [748.0259]
_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 0.0021 0.0164 0.9047 1.0
H H1 2 0.0889 0.4782 0.6772 1.0
H H2 2 0.1421 0.8279 0.8114 1.0
H H3 2 0.1442 0.8417 0.3597 1.0
H H4 2 0.1469 0.6125 0.5416 1.0
H H5 2 0.1543 0.4062 0.0239 1.0
H H6 2 0.1930 0.2160 0.5250 1.0
H H7 2 0.2114 0.2595 0.3601 1.0
H H8 2 0.2514 0.8429 0.0391 1.0
H H9 2 0.2552 0.0768 0.4693 1.0
H H10 2 0.2678 0.3994 0.2263 1.0
H H11 2 0.3173 0.0963 0.5802 1.0
H H12 2 0.3177 0.9712 0.8385 1.0
H H13 2 0.3454 0.8687 0.7500 1.0
H H14 2 0.3978 0.7036 0.3039 1.0
C C15 2 0.0411 0.9264 0.2332 1.0
C C16 2 0.0771 0.9265 0.1374 1.0
C C17 2 0.1651 0.8418 0.2948 1.0
C C18 2 0.2055 0.4800 0.8938 1.0
C C19 2 0.2302 0.8421 0.1040 1.0
C C20 2 0.2309 0.5294 0.6697 1.0
C C21 2 0.2389 0.9090 0.7865 1.0
C C22 2 0.2652 0.6106 0.5887 1.0
C C23 2 0.3026 0.1484 0.5213 1.0
C C24 2 0.3170 0.7589 0.2612 1.0
C C25 2 0.3519 0.3134 0.3533 1.0
C C26 2 0.3540 0.7554 0.1644 1.0
C C27 2 0.3710 0.4394 0.8291 1.0
C C28 2 0.3834 0.3007 0.9660 1.0
C C29 2 0.3872 0.3969 0.2729 1.0
C C30 2 0.4059 0.5231 0.7406 1.0
C C31 2 0.4738 0.6893 0.5768 1.0
C C32 2 0.4781 0.3299 0.8703 1.0
N N33 2 0.2275 0.3981 0.9746 1.0
O O34 2 0.0729 0.5710 0.8800 1.0
O O35 2 0.1072 0.9969 0.7261 1.0
O O36 2 0.4269 0.2105 0.0255 1.0
O O37 2 0.4878 0.7688 0.4946 1.0
]
|
[0.31,0.296,0.267,0.291,0.266,0.177,0.408,0.235,0.273,0.314,0.545,0.212,0.33,0.462,0.412,0.577,0.465,0.494,0.319,0.546,1.0,0.741,0.544,0.469,0.371,0.28,0.256,0.237,0.229,0.227,0.226,0.215,0.203,0.202,0.196,0.194,0.168,0.164,0.142,0.137]
|
COD
|
2215325
|
C21H15FN4O3
|
data_[H30C42N8O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7430]
_cell_length_b [10.2260]
_cell_length_c [10.9750]
_cell_angle_alpha [99.1670]
_cell_angle_beta [114.3990]
_cell_angle_gamma [103.4440]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C21N4O3F]
_chemical_formula_sum '[H30 C42 N8 O6 F2]'
_cell_volume [927.3951]
_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 0.0527 0.8316 0.6575 1.0
H H1 2 0.1011 0.3783 0.7381 1.0
H H2 2 0.1062 0.5311 0.3308 1.0
H H3 2 0.1105 0.0055 0.2951 1.0
H H4 2 0.1279 0.2298 0.5744 1.0
H H5 2 0.1379 0.0183 0.8778 1.0
H H6 2 0.1552 0.6963 0.0544 1.0
H H7 2 0.2527 0.8644 0.2635 1.0
H H8 2 0.3148 0.9788 0.5470 1.0
H H9 2 0.3728 0.0581 0.7753 1.0
H H10 2 0.3812 0.0757 0.1282 1.0
H H11 2 0.4249 0.5554 0.2285 1.0
H H12 2 0.4426 0.6362 0.8070 1.0
H H13 2 0.4595 0.1781 0.2795 1.0
H H14 2 0.4964 0.3536 0.5391 1.0
C C15 2 0.0276 0.3541 0.6440 1.0
C C16 2 0.0434 0.2649 0.5463 1.0
C C17 2 0.0522 0.2601 0.0401 1.0
C C18 2 0.0653 0.7722 0.5924 1.0
C C19 2 0.0666 0.9379 0.2097 1.0
C C20 2 0.0800 0.0744 0.8918 1.0
C C21 2 0.0959 0.5924 0.3962 1.0
C C22 2 0.0973 0.7530 0.0670 1.0
C C23 2 0.1379 0.1763 0.0180 1.0
C C24 2 0.1537 0.8527 0.1903 1.0
C C25 2 0.1949 0.7225 0.6380 1.0
C C26 2 0.2037 0.6317 0.5356 1.0
C C27 2 0.3075 0.7700 0.7907 1.0
C C28 2 0.3665 0.0744 0.5925 1.0
C C29 2 0.4026 0.1205 0.7305 1.0
C C30 2 0.4128 0.1726 0.1810 1.0
C C31 2 0.4588 0.6806 0.0467 1.0
C C32 2 0.4633 0.7358 0.8473 1.0
C C33 2 0.4744 0.2927 0.5883 1.0
C C34 2 0.4795 0.6509 0.2722 1.0
C C35 2 0.4840 0.2611 0.8011 1.0
N N36 2 0.1378 0.3456 0.1757 1.0
N N37 2 0.2700 0.3186 0.2360 1.0
N N38 2 0.2731 0.2164 0.1427 1.0
N N39 2 0.4005 0.1568 0.5199 1.0
O O40 2 0.2806 0.8411 0.8720 1.0
O O41 2 0.3571 0.5694 0.9754 1.0
O O42 2 0.4688 0.2304 0.0031 1.0
F F43 2 0.3232 0.5755 0.5728 1.0
]
|
[0.261,0.323,0.207,0.21,0.254,0.257,0.348,0.299,0.526,0.455,0.591,0.256,0.183,0.329,0.303,0.179,0.201,0.5,0.537,0.208,1.0,0.792,0.603,0.418,0.41,0.371,0.309,0.233,0.211,0.207,0.203,0.194,0.179,0.15,0.144,0.126,0.122,0.119,0.116,0.116]
|
COD
|
2206418
|
C31H28N2O2
|
data_[H112C124N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7715]
_cell_length_b [11.0565]
_cell_length_c [20.9841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C31(NO)2]
_chemical_formula_sum '[H112 C124 N8 O8]'
_cell_volume [2452.1752]
_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 0.0114 0.0893 0.1490 1.0
H H1 4 0.0178 0.0149 0.9047 1.0
H H2 4 0.0190 0.0218 0.2536 1.0
H H3 4 0.0546 0.1683 0.0175 1.0
H H4 4 0.0746 0.6161 0.8381 1.0
H H5 4 0.0825 0.6089 0.1020 1.0
H H6 4 0.1130 0.1151 0.3705 1.0
H H7 4 0.1217 0.0404 0.1145 1.0
H H8 4 0.1474 0.6459 0.5778 1.0
H H9 4 0.1546 0.2227 0.6453 1.0
H H10 4 0.1665 0.6988 0.3189 1.0
H H11 4 0.1860 0.0718 0.5724 1.0
H H12 4 0.2007 0.6532 0.2149 1.0
H H13 4 0.2353 0.6504 0.4880 1.0
H H14 4 0.2675 0.1104 0.0366 1.0
H H15 4 0.2714 0.2204 0.7517 1.0
H H16 4 0.2747 0.5241 0.0040 1.0
H H17 4 0.3247 0.1768 0.3882 1.0
H H18 4 0.3363 0.5283 0.4228 1.0
H H19 4 0.4029 0.1880 0.9718 1.0
H H20 4 0.4188 0.5568 0.9363 1.0
H H21 4 0.4271 0.0737 0.7823 1.0
H H22 4 0.4273 0.6321 0.0861 1.0
H H23 4 0.4422 0.0801 0.2421 1.0
H H24 4 0.4562 0.1311 0.3146 1.0
H H25 4 0.4592 0.6863 0.2333 1.0
H H26 4 0.4794 0.6128 0.3648 1.0
H H27 4 0.4833 0.1790 0.6302 1.0
C C28 4 0.0457 0.0178 0.1309 1.0
C C29 4 0.0571 0.5528 0.7456 1.0
C C30 4 0.0622 0.2172 0.4421 1.0
C C31 4 0.0752 0.6784 0.0710 1.0
C C32 4 0.0791 0.5768 0.6832 1.0
C C33 4 0.0895 0.6349 0.7960 1.0
C C34 4 0.1094 0.2007 0.9913 1.0
C C35 4 0.1208 0.6324 0.0105 1.0
C C36 4 0.1343 0.6881 0.6721 1.0
C C37 4 0.1436 0.1714 0.4041 1.0
C C38 4 0.1438 0.7445 0.7846 1.0
C C39 4 0.1625 0.7200 0.6056 1.0
C C40 4 0.1649 0.7290 0.2227 1.0
C C41 4 0.2152 0.1609 0.6587 1.0
C C42 4 0.2337 0.0704 0.6155 1.0
C C43 4 0.2362 0.1657 0.0026 1.0
C C44 4 0.2634 0.6099 0.0167 1.0
C C45 4 0.2701 0.2077 0.4149 1.0
C C46 4 0.2856 0.1605 0.7214 1.0
C C47 4 0.2938 0.6854 0.4648 1.0
C C48 4 0.3165 0.2117 0.9643 1.0
C C49 4 0.3189 0.6907 0.9704 1.0
C C50 4 0.3211 0.5226 0.1342 1.0
C C51 4 0.3352 0.6260 0.0876 1.0
C C52 4 0.3534 0.6126 0.4257 1.0
C C53 4 0.3771 0.0719 0.7397 1.0
C C54 4 0.3972 0.5199 0.1970 1.0
C C55 4 0.4020 0.6412 0.9341 1.0
C C56 4 0.4377 0.6627 0.3909 1.0
C C57 4 0.4607 0.7140 0.8944 1.0
C C58 4 0.4983 0.6125 0.2204 1.0
N N59 4 0.2968 0.7442 0.1105 1.0
N N60 4 0.3870 0.6714 0.6203 1.0
O O61 4 0.0493 0.6110 0.9598 1.0
O O62 4 0.3494 0.5689 0.6299 1.0
]
|
[0.229,0.258,0.32,0.243,0.257,0.178,0.295,0.294,0.12,0.204,0.129,0.202,0.467,0.517,0.215,0.525,0.146,0.489,0.363,0.3,1.0,0.95,0.938,0.811,0.76,0.719,0.561,0.523,0.473,0.452,0.438,0.409,0.398,0.384,0.37,0.352,0.34,0.323,0.308,0.306]
|
COD
|
2204906
|
C13H11NO5S
|
data_[H44C52S4N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9450]
_cell_length_b [20.4680]
_cell_length_c [7.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C13SNO5]
_chemical_formula_sum '[H44 C52 S4 N4 O20]'
_cell_volume [1275.5065]
_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 0.0419 0.2173 0.8123 1.0
H H1 4 0.0497 0.0622 0.4506 1.0
H H2 4 0.1780 0.5045 0.5960 1.0
H H3 4 0.1906 0.7357 0.0924 1.0
H H4 4 0.2246 0.1022 0.0078 1.0
H H5 4 0.2859 0.1105 0.3600 1.0
H H6 4 0.3000 0.2421 0.6598 1.0
H H7 4 0.3589 0.1188 0.7773 1.0
H H8 4 0.3975 0.2412 0.8480 1.0
H H9 4 0.4123 0.1980 0.2317 1.0
H H10 4 0.4303 0.0320 0.6212 1.0
C C11 4 0.0436 0.2384 0.3387 1.0
C C12 4 0.0492 0.1064 0.4239 1.0
C C13 4 0.0902 0.6455 0.0602 1.0
C C14 4 0.0954 0.7106 0.1027 1.0
C C15 4 0.1845 0.2012 0.3191 1.0
C C16 4 0.1891 0.1353 0.3666 1.0
C C17 4 0.2268 0.0029 0.9991 1.0
C C18 4 0.2572 0.0667 0.9476 1.0
C C19 4 0.2708 0.5493 0.4028 1.0
C C20 4 0.3348 0.0765 0.8088 1.0
C C21 4 0.3376 0.2318 0.2592 1.0
C C22 4 0.3440 0.5389 0.2597 1.0
C C23 4 0.3777 0.0245 0.7156 1.0
S S24 4 0.2646 0.6093 0.9870 1.0
N N25 4 0.2415 0.6158 0.4631 1.0
O O26 4 0.1118 0.6250 0.5241 1.0
O O27 4 0.2127 0.5496 0.9012 1.0
O O28 4 0.3536 0.6574 0.4586 1.0
O O29 4 0.3624 0.6564 0.9134 1.0
O O30 4 0.3908 0.5911 0.1633 1.0
]
|
[0.096,0.304,0.619,0.384,0.252,0.514,0.387,0.27,0.27,0.425,0.144,0.524,0.511,0.95,0.974,0.531,0.756,0.341,0.449,0.27,1.0,0.905,0.755,0.632,0.453,0.431,0.241,0.229,0.222,0.211,0.209,0.2,0.199,0.196,0.192,0.179,0.175,0.173,0.167,0.163]
|
COD
|
2022362
|
C6H7ClN4
|
data_[H28C24N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.7738]
_cell_length_b [5.6348]
_cell_length_c [32.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N4Cl]
_chemical_formula_sum '[H28 C24 N16 Cl4]'
_cell_volume [701.2725]
_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 0.0579 0.5600 0.8447 1.0
H H1 4 0.0606 0.3092 0.7106 1.0
H H2 4 0.1271 0.1742 0.5908 1.0
H H3 4 0.1510 0.1180 0.5124 1.0
H H4 4 0.1580 0.6530 0.4085 1.0
H H5 4 0.2110 0.0910 0.9955 1.0
H H6 4 0.2360 0.3410 0.9522 1.0
C C7 4 0.0142 0.4317 0.0687 1.0
C C8 4 0.0607 0.2030 0.6515 1.0
C C9 4 0.1294 0.3501 0.6845 1.0
C C10 4 0.1543 0.5129 0.1087 1.0
C C11 4 0.1700 0.2708 0.6131 1.0
C C12 4 0.1944 0.4395 0.1764 1.0
N N13 4 0.0418 0.5768 0.0385 1.0
N N14 4 0.0884 0.3672 0.1401 1.0
N N15 4 0.0959 0.9907 0.4988 1.0
N N16 4 0.1340 0.7113 0.4318 1.0
Cl Cl17 4 0.0919 0.2480 0.2165 1.0
]
|
[0.273,0.908,0.322,0.322,0.358,0.269,0.185,0.302,0.317,0.317,0.288,0.424,0.339,0.432,0.582,0.477,0.339,0.567,0.263,0.329,1.0,0.996,0.943,0.918,0.813,0.812,0.802,0.744,0.639,0.59,0.586,0.535,0.528,0.52,0.498,0.493,0.48,0.472,0.469,0.453]
|
COD
|
2238040
|
C28H26Cl6N2O2
|
data_[H104C112N8Cl24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.4270]
_cell_length_b [13.5433]
_cell_length_c [11.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13C14NCl3O]
_chemical_formula_sum '[H104 C112 N8 Cl24 O8]'
_cell_volume [2978.5305]
_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 0.0582 0.0003 0.6472 1.0
H H1 8 0.0627 0.4425 0.6699 1.0
H H2 8 0.0746 0.1368 0.3348 1.0
H H3 8 0.0830 0.2547 0.5929 1.0
H H4 8 0.0895 0.1868 0.0921 1.0
H H5 8 0.1116 0.2336 0.3992 1.0
H H6 8 0.1502 0.1610 0.3375 1.0
H H7 8 0.1515 0.2725 0.9864 1.0
H H8 8 0.2103 0.2237 0.6024 1.0
H H9 8 0.2133 0.1891 0.8823 1.0
H H10 8 0.2176 0.0177 0.8845 1.0
H H11 8 0.2342 0.1207 0.6648 1.0
H H12 8 0.2494 0.3495 0.4551 1.0
C C13 8 0.0306 0.1920 0.6931 1.0
C C14 8 0.0720 0.1935 0.6183 1.0
C C15 8 0.0979 0.1104 0.5794 1.0
C C16 8 0.1022 0.4790 0.6610 1.0
C C17 8 0.1150 0.1535 0.0507 1.0
C C18 8 0.1179 0.0514 0.0496 1.0
C C19 8 0.1183 0.1655 0.3829 1.0
C C20 8 0.1481 0.1098 0.5062 1.0
C C21 8 0.1520 0.2039 0.9872 1.0
C C22 8 0.1557 0.0000 0.9886 1.0
C C23 8 0.1895 0.1537 0.9251 1.0
C C24 8 0.1920 0.0511 0.9256 1.0
C C25 8 0.2173 0.1555 0.5872 1.0
C C26 4 0.0000 0.1172 0.7500 1.0
C C27 4 0.0000 0.2681 0.7500 1.0
N N28 8 0.0846 0.0168 0.6033 1.0
Cl Cl29 8 0.0955 0.3971 0.2000 1.0
Cl Cl30 8 0.1001 0.4686 0.5070 1.0
Cl Cl31 8 0.1795 0.4273 0.7620 1.0
O O32 4 0.0000 0.0242 0.7500 1.0
O O33 4 0.0000 0.3589 0.7500 1.0
]
|
[0.379,0.37,0.23,0.271,0.441,0.367,0.277,0.496,0.933,0.671,0.359,0.598,0.675,0.379,0.907,0.615,0.601,0.632,0.53,0.574,1.0,0.615,0.442,0.395,0.379,0.364,0.324,0.309,0.266,0.225,0.214,0.213,0.186,0.182,0.17,0.162,0.159,0.158,0.149,0.144]
|
COD
|
2205834
|
C15H17NO2
|
data_[H68C60N4O8]
loop_
_atom_type_symbol
_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 [22.1620]
_cell_length_b [5.8941]
_cell_length_c [9.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15NO2]
_chemical_formula_sum '[H68 C60 N4 O8]'
_cell_volume [1272.4367]
_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 0.0151 0.5860 0.2880 1.0
H H1 4 0.0474 0.1873 0.9367 1.0
H H2 4 0.0818 0.6403 0.7134 1.0
H H3 4 0.1277 0.1434 0.5832 1.0
H H4 4 0.1798 0.6389 0.7878 1.0
H H5 4 0.2241 0.1422 0.6641 1.0
H H6 4 0.2707 0.6966 0.8239 1.0
H H7 4 0.2780 0.6125 0.9759 1.0
H H8 4 0.3284 0.1163 0.8194 1.0
H H9 4 0.3316 0.0040 0.0649 1.0
H H10 4 0.3464 0.5831 0.2214 1.0
H H11 4 0.3778 0.5550 0.8198 1.0
H H12 4 0.3809 0.5273 0.9802 1.0
H H13 4 0.4259 0.1731 0.7434 1.0
H H14 4 0.4271 0.1393 0.9032 1.0
H H15 4 0.4591 0.7126 0.4958 1.0
H H16 4 0.4772 0.5910 0.8960 1.0
C C17 4 0.0550 0.5846 0.3191 1.0
C C18 4 0.0744 0.0771 0.9078 1.0
C C19 4 0.0951 0.7486 0.2746 1.0
C C20 4 0.1343 0.0827 0.9574 1.0
C C21 4 0.1538 0.7494 0.3192 1.0
C C22 4 0.1545 0.2470 0.0527 1.0
C C23 4 0.1760 0.5838 0.4123 1.0
C C24 4 0.2119 0.2483 0.1007 1.0
C C25 4 0.2368 0.5785 0.4618 1.0
C C26 4 0.2536 0.0860 0.0560 1.0
C C27 4 0.2813 0.7440 0.9166 1.0
C C28 4 0.3550 0.5130 0.3097 1.0
C C29 4 0.3862 0.6338 0.9055 1.0
C C30 4 0.4192 0.0641 0.8161 1.0
C C31 4 0.4501 0.7183 0.9074 1.0
N N32 4 0.3443 0.6766 0.4198 1.0
O O33 4 0.3106 0.1012 0.1106 1.0
O O34 4 0.4600 0.6207 0.3021 1.0
]
|
[0.136,0.521,0.364,0.111,0.349,0.521,0.378,0.189,0.42,0.438,0.349,0.189,0.526,0.526,0.201,0.397,0.524,0.216,0.7,0.839,1.0,0.748,0.684,0.642,0.585,0.502,0.436,0.331,0.245,0.233,0.176,0.17,0.159,0.152,0.142,0.14,0.119,0.118,0.107,0.093]
|
COD
|
2206752
|
AlCl4In
|
data_[Al4In4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9370]
_cell_length_b [7.0519]
_cell_length_c [9.2671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlInCl4]
_chemical_formula_sum '[Al4 In4 Cl16]'
_cell_volume [714.7402]
_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
[
Al Al0 4 0.0673 0.7500 0.6889 1.0
In In1 4 0.1855 0.7500 0.1858 1.0
Cl Cl2 8 0.0750 0.5064 0.8237 1.0
Cl Cl3 4 0.0983 0.2500 0.4276 1.0
Cl Cl4 4 0.2228 0.7500 0.5526 1.0
]
|
[0.584,0.213,0.432,0.354,0.18,0.587,0.366,0.464,0.3,0.314,0.314,0.306,0.292,0.324,0.51,0.352,0.833,0.919,0.252,0.477,1.0,0.607,0.57,0.464,0.44,0.435,0.411,0.41,0.35,0.335,0.292,0.273,0.266,0.265,0.235,0.228,0.218,0.216,0.209,0.202]
|
COD
|
2206081
|
C13H10BrClCuN2O
|
data_[Cu8H80C104Br8N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9131]
_cell_length_b [13.5720]
_cell_length_c [25.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH10C13BrN2ClO]
_chemical_formula_sum '[Cu8 H80 C104 Br8 N16 Cl8 O8]'
_cell_volume [2685.6129]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1015 0.5356 0.7536 1.0
H H1 8 0.0146 0.1080 0.4364 1.0
H H2 8 0.0239 0.5981 0.1544 1.0
H H3 8 0.0951 0.1685 0.1601 1.0
H H4 8 0.1282 0.1871 0.8314 1.0
H H5 8 0.1337 0.5699 0.5789 1.0
H H6 8 0.1481 0.2308 0.2459 1.0
H H7 8 0.1653 0.5148 0.9794 1.0
H H8 8 0.1950 0.7393 0.8339 1.0
H H9 8 0.2282 0.1439 0.9306 1.0
H H10 8 0.2338 0.1869 0.5288 1.0
C C11 8 0.0373 0.0489 0.3628 1.0
C C12 8 0.0592 0.0554 0.4173 1.0
C C13 8 0.1480 0.2224 0.1444 1.0
C C14 8 0.1483 0.5176 0.9426 1.0
C C15 8 0.1508 0.2306 0.0904 1.0
C C16 8 0.1861 0.5969 0.8589 1.0
C C17 8 0.1897 0.6212 0.5961 1.0
C C18 8 0.1911 0.6237 0.6524 1.0
C C19 8 0.2099 0.2156 0.7333 1.0
C C20 8 0.2117 0.5940 0.9137 1.0
C C21 8 0.2248 0.2051 0.6770 1.0
C C22 8 0.2322 0.1915 0.5659 1.0
C C23 8 0.2480 0.1784 0.8247 1.0
Br Br24 8 0.0356 0.1368 0.0471 1.0
N N25 8 0.1003 0.5250 0.8336 1.0
N N26 8 0.2257 0.6576 0.7686 1.0
Cl Cl27 8 0.1028 0.5799 0.2585 1.0
O O28 8 0.1151 0.5540 0.6786 1.0
]
|
[0.399,0.333,0.237,0.488,0.263,0.343,0.254,0.302,0.292,0.245,0.447,0.613,0.145,0.516,0.078,0.165,0.532,0.289,0.778,0.568,1.0,0.536,0.487,0.377,0.374,0.372,0.291,0.277,0.268,0.251,0.233,0.233,0.232,0.231,0.227,0.226,0.21,0.207,0.199,0.196]
|
COD
|
2224110
|
C14H13NO
|
data_[H52C56N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4946]
_cell_length_b [11.8669]
_cell_length_c [12.2970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H13C14NO]
_chemical_formula_sum '[H52 C56 N4 O4]'
_cell_volume [1093.6665]
_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 0.0114 0.2748 0.9384 1.0
H H1 4 0.0369 0.8091 0.3776 1.0
H H2 4 0.0432 0.7486 0.1877 1.0
H H3 4 0.0779 0.2760 0.4858 1.0
H H4 4 0.0802 0.8842 0.7789 1.0
H H5 4 0.0840 0.3963 0.6388 1.0
H H6 4 0.1018 0.9844 0.2772 1.0
H H7 4 0.1073 0.3267 0.7493 1.0
H H8 4 0.1248 0.0996 0.8837 1.0
H H9 4 0.1638 0.6710 0.7378 1.0
H H10 4 0.1649 0.4705 0.0042 1.0
H H11 4 0.1882 0.9607 0.0107 1.0
H H12 4 0.2475 0.5044 0.8241 1.0
C C13 4 0.0046 0.6756 0.2089 1.0
C C14 4 0.0066 0.2376 0.0999 1.0
C C15 4 0.0118 0.2209 0.5248 1.0
C C16 4 0.0244 0.3461 0.6906 1.0
C C17 4 0.0338 0.7401 0.8671 1.0
C C18 4 0.0364 0.2180 0.9908 1.0
C C19 4 0.0389 0.6214 0.0267 1.0
C C20 4 0.0390 0.1545 0.1785 1.0
C C21 4 0.1037 0.1137 0.9586 1.0
C C22 4 0.1066 0.0494 0.1434 1.0
C C23 4 0.1310 0.6586 0.8115 1.0
C C24 4 0.1332 0.5394 0.9698 1.0
C C25 4 0.1401 0.0307 0.0339 1.0
C C26 4 0.1805 0.5592 0.8628 1.0
N N27 4 0.0078 0.0974 0.3633 1.0
O O28 4 0.1371 0.9648 0.2151 1.0
]
|
[0.264,0.212,0.276,0.313,0.323,0.568,0.288,0.491,0.227,0.504,0.223,0.255,0.574,0.321,0.556,0.326,0.442,0.489,0.537,0.452,1.0,0.579,0.5,0.41,0.268,0.243,0.223,0.214,0.135,0.107,0.1,0.096,0.095,0.09,0.088,0.087,0.087,0.085,0.082,0.082]
|
COD
|
2237047
|
C10H14N2O3
|
data_[H56C40N8O12]
loop_
_atom_type_symbol
_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 [8.7591]
_cell_length_b [6.5478]
_cell_length_c [19.5198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C10N2O3]
_chemical_formula_sum '[H56 C40 N8 O12]'
_cell_volume [1089.0682]
_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 0.0433 0.2310 0.6038 1.0
H H1 4 0.0523 0.0040 0.5685 1.0
H H2 4 0.0958 0.2144 0.2552 1.0
H H3 4 0.1151 0.6300 0.9474 1.0
H H4 4 0.1631 0.5709 0.5774 1.0
H H5 4 0.1996 0.1912 0.4655 1.0
H H6 4 0.2023 0.5708 0.6542 1.0
H H7 4 0.2298 0.5151 0.2591 1.0
H H8 4 0.3039 0.0337 0.1159 1.0
H H9 4 0.3372 0.0077 0.9690 1.0
H H10 4 0.4026 0.7390 0.2696 1.0
H H11 4 0.4137 0.7170 0.9677 1.0
H H12 4 0.4899 0.5810 0.8149 1.0
H H13 4 0.4964 0.0640 0.5704 1.0
C C14 4 0.0155 0.5997 0.9109 1.0
C C15 4 0.1349 0.1706 0.3597 1.0
C C16 4 0.1447 0.2298 0.7985 1.0
C C17 4 0.2065 0.2446 0.9238 1.0
C C18 4 0.2253 0.0502 0.8009 1.0
C C19 4 0.2415 0.5742 0.6158 1.0
C C20 4 0.2886 0.0636 0.9256 1.0
C C21 4 0.3005 0.5364 0.3648 1.0
C C22 4 0.3342 0.7339 0.1160 1.0
C C23 4 0.3925 0.7263 0.3678 1.0
N N24 4 0.4283 0.7005 0.8113 1.0
N N25 4 0.4430 0.6780 0.9277 1.0
O O26 4 0.0537 0.5070 0.8514 1.0
O O27 4 0.3567 0.6693 0.0588 1.0
O O28 4 0.3825 0.6444 0.1734 1.0
]
|
[0.208,0.349,0.372,0.333,0.324,0.851,0.349,0.51,0.691,0.29,0.39,0.401,0.364,0.302,0.344,0.421,0.398,0.561,0.728,0.534,1.0,0.998,0.604,0.43,0.423,0.271,0.23,0.214,0.191,0.171,0.153,0.151,0.151,0.149,0.142,0.138,0.137,0.132,0.128,0.126]
|
COD
|
2015780
|
C10H10N2O4U
|
data_[U4H40C40N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3964]
_cell_length_b [10.8144]
_cell_length_c [14.0800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [UH10C10(NO2)2]
_chemical_formula_sum '[U4 H40 C40 N8 O16]'
_cell_volume [1126.2258]
_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
[
U U0 4 0.1227 0.2449 0.9591 1.0
H H1 4 0.0288 0.7468 0.3605 1.0
H H2 4 0.0291 0.0557 0.2887 1.0
H H3 4 0.0385 0.0492 0.4511 1.0
H H4 4 0.0473 0.4073 0.7565 1.0
H H5 4 0.0610 0.4113 0.5922 1.0
H H6 4 0.1956 0.4060 0.4485 1.0
H H7 4 0.1972 0.0607 0.7606 1.0
H H8 4 0.1995 0.0501 0.5976 1.0
H H9 4 0.2002 0.3946 0.2862 1.0
H H10 4 0.2131 0.7587 0.6407 1.0
C C11 4 0.0642 0.1265 0.3213 1.0
C C12 4 0.0688 0.1214 0.4189 1.0
C C13 4 0.0794 0.3359 0.7238 1.0
C C14 4 0.0827 0.3382 0.6250 1.0
C C15 4 0.1192 0.2289 0.5760 1.0
C C16 4 0.1200 0.2273 0.4678 1.0
C C17 4 0.1615 0.3257 0.3201 1.0
C C18 4 0.1647 0.3330 0.4176 1.0
C C19 4 0.1657 0.1307 0.7260 1.0
C C20 4 0.1674 0.1232 0.6282 1.0
N N21 4 0.1070 0.2269 0.2699 1.0
N N22 4 0.1216 0.2327 0.7737 1.0
O O23 4 0.0732 0.7751 0.4123 1.0
O O24 4 0.1161 0.0794 0.9718 1.0
O O25 4 0.1297 0.4078 0.9374 1.0
O O26 4 0.1804 0.7391 0.5891 1.0
]
|
[0.469,0.14,0.283,0.342,0.58,0.229,0.562,0.368,0.23,0.866,0.448,0.395,0.561,0.458,0.458,0.582,0.635,0.635,0.561,0.316,1.0,0.977,0.933,0.931,0.903,0.901,0.882,0.729,0.694,0.667,0.664,0.646,0.633,0.607,0.6,0.597,0.573,0.556,0.549,0.536]
|
COD
|
2237487
|
C14H13N3O3
|
data_[H52C56N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7408]
_cell_length_b [7.8520]
_cell_length_c [14.4194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C14(NO)3]
_chemical_formula_sum '[H52 C56 N12 O12]'
_cell_volume [1305.6345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0313 0.1952 0.9157 1.0
H H1 4 0.0873 0.1796 0.7839 1.0
H H2 4 0.0976 0.6203 0.0099 1.0
H H3 4 0.1013 0.5311 0.9141 1.0
H H4 4 0.1489 0.7169 0.9433 1.0
H H5 4 0.1580 0.0479 0.2368 1.0
H H6 4 0.1889 0.5984 0.6787 1.0
H H7 4 0.2737 0.0559 0.2234 1.0
H H8 4 0.3071 0.5911 0.9239 1.0
H H9 4 0.3306 0.5218 0.6053 1.0
H H10 4 0.3385 0.0944 0.4671 1.0
H H11 4 0.3843 0.5430 0.4722 1.0
H H12 4 0.4115 0.5603 0.0307 1.0
C C13 4 0.1030 0.1489 0.9274 1.0
C C14 4 0.1362 0.1389 0.8485 1.0
C C15 4 0.1411 0.6079 0.9698 1.0
C C16 4 0.1759 0.0903 0.0242 1.0
C C17 4 0.1938 0.0219 0.1918 1.0
C C18 4 0.2173 0.5088 0.1897 1.0
C C19 4 0.2427 0.0680 0.8651 1.0
C C20 4 0.2815 0.0185 0.0407 1.0
C C21 4 0.2900 0.0147 0.6297 1.0
C C22 4 0.3137 0.0068 0.9610 1.0
C C23 4 0.3353 0.5227 0.9848 1.0
C C24 4 0.3864 0.1288 0.7921 1.0
C C25 4 0.3903 0.0976 0.6947 1.0
C C26 4 0.4874 0.1588 0.6801 1.0
N N27 4 0.2571 0.5395 0.0349 1.0
N N28 4 0.2790 0.0628 0.7844 1.0
N N29 4 0.4320 0.7134 0.8251 1.0
O O30 4 0.1245 0.5789 0.1624 1.0
O O31 4 0.1354 0.1113 0.0977 1.0
O O32 4 0.4552 0.2013 0.8669 1.0
]
|
[0.249,0.305,0.171,0.251,0.185,0.397,0.332,0.301,0.294,0.673,0.214,0.196,0.827,0.38,0.461,0.709,0.733,0.609,0.411,0.185,1.0,1.0,0.812,0.537,0.34,0.323,0.31,0.294,0.256,0.249,0.229,0.213,0.19,0.176,0.171,0.154,0.146,0.141,0.137,0.133]
|
COD
|
2013217
|
C18H24N2O2
|
data_[H48C36N4O4]
loop_
_atom_type_symbol
_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 [9.2522]
_cell_length_b [6.4359]
_cell_length_c [14.6279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9NO]
_chemical_formula_sum '[H48 C36 N4 O4]'
_cell_volume [805.0384]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0272 0.5240 0.6724 1
H H1 4 0.1171 0.6880 0.5623 1
H H2 4 0.1346 0.0460 0.7285 1
H H3 4 0.2012 0.6550 0.9703 1
H H4 4 0.2576 0.2100 0.7486 1
H H5 4 0.3178 0.0330 0.1406 1
H H6 4 0.3222 0.7027 0.3789 1
H H7 4 0.3236 0.0910 0.0356 1
H H8 4 0.4108 0.1120 0.6407 1
H H9 4 0.4542 0.6715 0.9675 1
H H10 4 0.4583 0.5480 0.6130 1
H H11 4 0.4616 0.7430 0.2756 1
C C12 4 0.0188 0.1516 0.8573 1
C C13 4 0.0297 0.0564 0.4662 1
C C14 4 0.0340 0.7463 0.0773 1
C C15 4 0.1388 0.2334 0.8330 1
C C16 4 0.1531 0.5249 0.9427 1
C C17 4 0.2067 0.0776 0.3783 1
C C18 4 0.3884 0.0723 0.1064 1
C C19 4 0.4000 0.6850 0.8932 1
C C20 4 0.4825 0.2336 0.6526 1
N N21 4 0.1972 0.1330 0.7699 1
O O22 4 0.3260 0.0087 0.3518 1
]
|
[0.312,0.374,0.268,0.293,0.644,0.268,0.212,0.43,0.561,0.429,0.256,0.169,0.147,0.713,0.474,0.959,0.413,0.522,0.431,0.821,1.0,0.804,0.729,0.67,0.592,0.494,0.489,0.48,0.464,0.438,0.429,0.418,0.407,0.387,0.376,0.367,0.366,0.349,0.34,0.334]
|
COD
|
2202805
|
C20H22FNO4
|
data_[H44C40N2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2660]
_cell_length_b [9.7730]
_cell_length_c [12.3750]
_cell_angle_alpha [81.4000]
_cell_angle_beta [73.4100]
_cell_angle_gamma [82.1500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C20NO4F]
_chemical_formula_sum '[H44 C40 N2 O8 F2]'
_cell_volume [942.6490]
_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 0.0193 0.3017 0.6969 1.0
H H1 2 0.0401 0.0338 0.8230 1.0
H H2 2 0.0731 0.8138 0.3296 1.0
H H3 2 0.0766 0.9556 0.6319 1.0
H H4 2 0.0862 0.4063 0.1926 1.0
H H5 2 0.0885 0.2579 0.0622 1.0
H H6 2 0.1491 0.1482 0.8331 1.0
H H7 2 0.1523 0.7239 0.0568 1.0
H H8 2 0.1816 0.4688 0.3405 1.0
H H9 2 0.1999 0.0278 0.5240 1.0
H H10 2 0.2250 0.6050 0.6087 1.0
H H11 2 0.2365 0.0005 0.8042 1.0
H H12 2 0.2396 0.5959 0.9918 1.0
H H13 2 0.2460 0.5090 0.7170 1.0
H H14 2 0.2732 0.9288 0.6144 1.0
H H15 2 0.2766 0.7470 0.9350 1.0
H H16 2 0.3491 0.2462 0.6789 1.0
H H17 2 0.4133 0.7698 0.0717 1.0
H H18 2 0.4311 0.1421 0.3030 1.0
H H19 2 0.4330 0.9936 0.1737 1.0
H H20 2 0.4361 0.1159 0.6169 1.0
H H21 2 0.4970 0.3566 0.9959 1.0
C C22 2 0.0321 0.2297 0.6482 1.0
C C23 2 0.0607 0.2960 0.5270 1.0
C C24 2 0.1477 0.0712 0.7936 1.0
C C25 2 0.1572 0.3237 0.1890 1.0
C C26 2 0.1577 0.2350 0.1110 1.0
C C27 2 0.1757 0.1203 0.6674 1.0
C C28 2 0.1819 0.9966 0.6035 1.0
C C29 2 0.2339 0.3191 0.4626 1.0
C C30 2 0.2539 0.6871 0.0054 1.0
C C31 2 0.2603 0.2913 0.2611 1.0
C C32 2 0.2609 0.1144 0.1075 1.0
C C33 2 0.2690 0.3907 0.3431 1.0
C C34 2 0.3419 0.1881 0.6237 1.0
C C35 2 0.3588 0.2744 0.5119 1.0
C C36 2 0.3617 0.1665 0.2543 1.0
C C37 2 0.3636 0.0770 0.1774 1.0
C C38 2 0.3990 0.6784 0.0561 1.0
C C39 2 0.4398 0.4481 0.3102 1.0
C C40 2 0.4429 0.6014 0.6321 1.0
C C41 2 0.4868 0.5492 0.2123 1.0
N N42 2 0.2838 0.5702 0.6562 1.0
O O43 2 0.0586 0.6664 0.5139 1.0
O O44 2 0.3607 0.5849 0.1606 1.0
O O45 2 0.3774 0.4007 0.8246 1.0
O O46 2 0.4767 0.6980 0.5374 1.0
F F47 2 0.2635 0.0284 0.0299 1.0
]
|
[0.249,0.169,0.335,0.235,0.298,0.264,0.449,0.229,0.49,0.259,0.253,0.49,0.308,0.19,0.309,0.285,0.248,0.395,0.597,0.377,1.0,0.697,0.63,0.331,0.297,0.285,0.255,0.235,0.216,0.195,0.189,0.184,0.181,0.168,0.159,0.149,0.146,0.141,0.133,0.123]
|
COD
|
2018898
|
C32H46N6O9
|
data_[H92C64N12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7239]
_cell_length_b [18.6620]
_cell_length_c [10.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H46C32(N2O3)3]
_chemical_formula_sum '[H92 C64 N12 O18]'
_cell_volume [1639.4014]
_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 0.0099 0.6220 0.7643 1.0
H H1 2 0.0333 0.0261 0.5924 1.0
H H2 2 0.0363 0.5405 0.5543 1.0
H H3 2 0.0430 0.6350 0.1990 1.0
H H4 2 0.0450 0.9270 0.4630 1.0
H H5 2 0.0570 0.5184 0.0650 1.0
H H6 2 0.0614 0.8580 0.9264 1.0
H H7 2 0.0678 0.1524 0.0313 1.0
H H8 2 0.0870 0.3760 0.9220 1.0
H H9 2 0.0990 0.9930 0.1510 1.0
H H10 2 0.1150 0.3496 0.7860 1.0
H H11 2 0.1290 0.9635 0.3740 1.0
H H12 2 0.1322 0.0652 0.4938 1.0
H H13 2 0.1360 0.5110 0.9700 1.0
H H14 2 0.1435 0.9398 0.7099 1.0
H H15 2 0.1480 0.6850 0.5570 1.0
H H16 2 0.1510 0.5990 0.2710 1.0
H H17 2 0.1812 0.8119 0.3767 1.0
H H18 2 0.1900 0.2403 0.6510 1.0
H H19 2 0.2258 0.4441 0.4253 1.0
H H20 2 0.2590 0.9930 0.1900 1.0
H H21 2 0.2639 0.0972 0.8058 1.0
H H22 2 0.2706 0.5798 0.6981 1.0
H H23 2 0.2900 0.2270 0.5440 1.0
H H24 2 0.3057 0.7278 0.0733 1.0
H H25 2 0.3115 0.0703 0.9510 1.0
H H26 2 0.3151 0.9149 0.7435 1.0
H H27 2 0.3154 0.2392 0.3351 1.0
H H28 2 0.3248 0.5060 0.6460 1.0
H H29 2 0.3257 0.4850 0.2366 1.0
H H30 2 0.3288 0.9781 0.5563 1.0
H H31 2 0.3339 0.7711 0.4273 1.0
H H32 2 0.3485 0.8467 0.1155 1.0
H H33 2 0.3605 0.0267 0.8301 1.0
H H34 2 0.3648 0.8983 0.3839 1.0
H H35 2 0.3717 0.1717 0.0858 1.0
H H36 2 0.3725 0.2106 0.8660 1.0
H H37 2 0.3833 0.7281 0.2206 1.0
H H38 2 0.4359 0.0565 0.3804 1.0
H H39 2 0.4430 0.5960 0.0790 1.0
H H40 2 0.4462 0.8709 0.5197 1.0
H H41 2 0.4475 0.6785 0.8904 1.0
H H42 2 0.4580 0.4320 0.0130 1.0
H H43 2 0.4840 0.6167 0.2110 1.0
H H44 2 0.4876 0.3322 0.8088 1.0
H H45 2 0.4955 0.1303 0.3338 1.0
C C46 2 0.0121 0.2579 0.0330 1.0
C C47 2 0.0208 0.6687 0.7962 1.0
C C48 2 0.0259 0.1874 0.0821 1.0
C C49 2 0.0521 0.8113 0.8943 1.0
C C50 2 0.0560 0.0288 0.5018 1.0
C C51 2 0.0638 0.2731 0.8996 1.0
C C52 2 0.0851 0.7223 0.7231 1.0
C C53 2 0.1023 0.7933 0.7720 1.0
C C54 2 0.1732 0.8338 0.6745 1.0
C C55 2 0.1949 0.7877 0.5737 1.0
C C56 2 0.2025 0.3176 0.5270 1.0
C C57 2 0.2243 0.9101 0.6800 1.0
C C58 2 0.2618 0.9360 0.5430 1.0
C C59 2 0.2624 0.8079 0.4496 1.0
C C60 2 0.2635 0.3381 0.3999 1.0
C C61 2 0.2654 0.4114 0.3685 1.0
C C62 2 0.3186 0.2878 0.3153 1.0
C C63 2 0.3243 0.4363 0.2560 1.0
C C64 2 0.3432 0.0738 0.8633 1.0
C C65 2 0.3465 0.8794 0.4701 1.0
C C66 2 0.3595 0.5489 0.6945 1.0
C C67 2 0.3789 0.3111 0.2000 1.0
C C68 2 0.3819 0.3857 0.1724 1.0
C C69 2 0.4000 0.7385 0.1294 1.0
C C70 2 0.4184 0.6058 0.4753 1.0
C C71 2 0.4196 0.5277 0.8348 1.0
C C72 2 0.4409 0.8176 0.1161 1.0
C C73 2 0.4446 0.2762 0.0924 1.0
C C74 2 0.4601 0.1981 0.0610 1.0
C C75 2 0.4693 0.1923 0.9114 1.0
C C76 2 0.4733 0.5866 0.6192 1.0
C C77 2 0.4872 0.3289 0.0106 1.0
N N78 2 0.0908 0.3409 0.8687 1.0
N N79 2 0.1159 0.9586 0.4610 1.0
N N80 2 0.1411 0.7207 0.6011 1.0
N N81 2 0.2314 0.2527 0.5778 1.0
N N82 2 0.4500 0.3948 0.0576 1.0
N N83 2 0.4877 0.1162 0.8680 1.0
O O84 2 0.0589 0.4950 0.9957 1.0
O O85 2 0.0814 0.2235 0.8200 1.0
O O86 2 0.0818 0.5916 0.2118 1.0
O O87 2 0.1276 0.3618 0.5870 1.0
O O88 2 0.1686 0.9908 0.2112 1.0
O O89 2 0.2769 0.6074 0.4416 1.0
O O90 2 0.3373 0.5406 0.9262 1.0
O O91 2 0.4551 0.9970 0.1443 1.0
O O92 2 0.4786 0.1200 0.5970 1.0
]
|
[0.233,0.475,0.319,0.233,0.528,0.317,0.396,0.158,0.398,0.332,0.233,0.609,0.722,0.24,0.425,0.415,0.503,0.541,0.227,0.372,1.0,0.295,0.17,0.161,0.159,0.156,0.147,0.14,0.139,0.139,0.139,0.136,0.136,0.124,0.115,0.115,0.112,0.112,0.109,0.108]
|
COD
|
1563854
|
C48H58BrCu2GdN10O14
|
data_[Gd4Cu8H232C192Br4N40O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.2695]
_cell_length_b [15.5500]
_cell_length_c [18.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdCu2H58C48Br(N5O7)2]
_chemical_formula_sum '[Gd4 Cu8 H232 C192 Br4 N40 O56]'
_cell_volume [5592.5061]
_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
[
Gd Gd0 4 0.0000 0.4082 0.7500 1.0
Cu Cu1 8 0.0804 0.0780 0.1579 1.0
H H2 8 0.0083 0.2026 0.0048 1.0
H H3 8 0.0308 0.3408 0.5257 1.0
H H4 8 0.0377 0.3645 0.2269 1.0
H H5 8 0.0766 0.2283 0.2531 1.0
H H6 8 0.0854 0.1102 0.6647 1.0
H H7 8 0.0877 0.0531 0.3224 1.0
H H8 8 0.0888 0.2237 0.7431 1.0
H H9 8 0.0906 0.0565 0.9056 1.0
H H10 8 0.1127 0.1537 0.4348 1.0
H H11 8 0.1220 0.4152 0.0272 1.0
H H12 8 0.1247 0.1120 0.5187 1.0
H H13 8 0.1304 0.3273 0.0127 1.0
H H14 8 0.1314 0.2118 0.5147 1.0
H H15 8 0.1430 0.3400 0.1415 1.0
H H16 8 0.1435 0.9324 0.5639 1.0
H H17 8 0.1584 0.3861 0.6514 1.0
H H18 8 0.1621 0.3144 0.4230 1.0
H H19 8 0.1680 0.4139 0.4160 1.0
H H20 8 0.1779 0.6247 0.9996 1.0
H H21 8 0.1823 0.4148 0.9740 1.0
H H22 8 0.1902 0.3458 0.3363 1.0
H H23 8 0.2094 0.6025 0.6802 1.0
H H24 8 0.2101 0.3000 0.1597 1.0
H H25 8 0.2330 0.4462 0.0744 1.0
H H26 8 0.2344 0.1054 0.3168 1.0
H H27 8 0.2369 0.3509 0.0509 1.0
H H28 8 0.2442 0.3987 0.3342 1.0
H H29 8 0.2469 0.9308 0.5894 1.0
H H30 8 0.2484 0.2980 0.3391 1.0
C C31 8 0.0058 0.3686 0.4049 1.0
C C32 8 0.0107 0.3180 0.4690 1.0
C C33 8 0.0135 0.2350 0.0499 1.0
C C34 8 0.0299 0.3322 0.1801 1.0
C C35 8 0.0395 0.4566 0.4257 1.0
C C36 8 0.0532 0.2506 0.1954 1.0
C C37 8 0.0861 0.9006 0.2135 1.0
C C38 8 0.0873 0.0033 0.8057 1.0
C C39 8 0.0883 0.1679 0.7603 1.0
C C40 8 0.0895 0.0690 0.8567 1.0
C C41 8 0.0898 0.2278 0.8868 1.0
C C42 8 0.0899 0.8464 0.3340 1.0
C C43 8 0.1225 0.4124 0.7590 1.0
C C44 8 0.1393 0.1570 0.4990 1.0
C C45 8 0.1814 0.3506 0.1404 1.0
C C46 8 0.1843 0.0753 0.1229 1.0
C C47 8 0.1859 0.3659 0.4566 1.0
C C48 8 0.1918 0.4119 0.7772 1.0
C C49 8 0.1982 0.3980 0.7100 1.0
C C50 8 0.2060 0.3985 0.0356 1.0
C C51 8 0.2361 0.1434 0.4946 1.0
C C52 8 0.2371 0.0981 0.2702 1.0
C C53 8 0.2380 0.3484 0.3581 1.0
C C54 8 0.2462 0.0764 0.1376 1.0
Br Br55 4 0.0000 0.0000 0.0000 1.0
N N56 8 0.0444 0.1985 0.1307 1.0
N N57 8 0.0847 0.0161 0.7345 1.0
N N58 8 0.1533 0.3730 0.0474 1.0
N N59 8 0.1778 0.0843 0.1867 1.0
N N60 8 0.2141 0.1473 0.5429 1.0
O O61 8 0.0328 0.4953 0.3620 1.0
O O62 8 0.0692 0.3003 0.8486 1.0
O O63 8 0.0719 0.3687 0.6959 1.0
O O64 8 0.0737 0.4840 0.5044 1.0
O O65 8 0.1115 0.2127 0.9642 1.0
O O66 8 0.1168 0.4570 0.8106 1.0
O O67 8 0.1950 0.1484 0.4119 1.0
]
|
[0.276,0.324,0.44,0.484,0.215,0.514,0.497,0.433,0.583,0.631,0.696,0.268,0.858,0.33,0.776,0.647,0.376,0.659,0.393,0.586,1.0,0.74,0.674,0.637,0.617,0.616,0.613,0.608,0.583,0.464,0.462,0.459,0.451,0.44,0.432,0.424,0.413,0.409,0.408,0.399]
|
COD
|
2018315
|
C14H16Cl2N2O6
|
data_[H16C14N2Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9665]
_cell_length_b [7.4767]
_cell_length_c [11.8445]
_cell_angle_alpha [106.7904]
_cell_angle_beta [90.2990]
_cell_angle_gamma [108.7340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C7NClO3]
_chemical_formula_sum '[H16 C14 N2 Cl2 O6]'
_cell_volume [396.4270]
_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 0.1180 0.0140 0.3762 1.0
H H1 2 0.1239 0.7323 0.6789 1.0
H H2 2 0.1593 0.7343 0.4904 1.0
H H3 2 0.2669 0.5469 0.4701 1.0
H H4 2 0.3051 0.5847 0.6652 1.0
H H5 2 0.3300 0.1484 0.2283 1.0
H H6 2 0.4845 0.9977 0.2466 1.0
H H7 2 0.4880 0.6620 0.2809 1.0
C C8 2 0.2353 0.3817 0.0301 1.0
C C9 2 0.2993 0.7071 0.6503 1.0
C C10 2 0.3025 0.3414 0.9073 1.0
C C11 2 0.3045 0.6868 0.5178 1.0
C C12 2 0.3988 0.1857 0.4923 1.0
C C13 2 0.4176 0.5296 0.1192 1.0
C C14 2 0.4338 0.1164 0.2871 1.0
N N15 2 0.2626 0.0848 0.3845 1.0
Cl Cl16 2 0.0865 0.7663 0.9431 1.0
O O17 2 0.1459 0.2083 0.8249 1.0
O O18 2 0.2964 0.1755 0.5876 1.0
O O19 2 0.3606 0.5688 0.2308 1.0
]
|
[0.292,0.6,0.42,0.424,0.474,0.447,0.237,0.294,0.432,0.5,0.357,0.445,0.337,0.388,0.29,0.357,0.407,0.582,0.565,0.549,1.0,0.353,0.276,0.249,0.238,0.201,0.181,0.18,0.162,0.162,0.148,0.146,0.145,0.138,0.135,0.121,0.119,0.115,0.109,0.109]
|
COD
|
2232581
|
C18H15BrO4
|
data_[H60C72Br4O16]
loop_
_atom_type_symbol
_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 [8.2798]
_cell_length_b [22.1975]
_cell_length_c [11.3116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C18BrO4]
_chemical_formula_sum '[H60 C72 Br4 O16]'
_cell_volume [1675.6392]
_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 0.0978 0.0558 0.3769 1.0
H H1 4 0.1023 0.1240 0.0891 1.0
H H2 4 0.1275 0.6730 0.2647 1.0
H H3 4 0.1488 0.1920 0.1343 1.0
H H4 4 0.1730 0.6263 0.0218 1.0
H H5 4 0.2042 0.1868 0.7038 1.0
H H6 4 0.2092 0.0836 0.7019 1.0
H H7 4 0.2407 0.1604 0.0627 1.0
H H8 4 0.2868 0.5841 0.3913 1.0
H H9 4 0.2994 0.1361 0.5147 1.0
H H10 4 0.3844 0.6754 0.7762 1.0
H H11 4 0.4465 0.2394 0.9098 1.0
H H12 4 0.4688 0.0328 0.9017 1.0
H H13 4 0.4704 0.0116 0.2774 1.0
H H14 4 0.4756 0.2212 0.5964 1.0
C C15 4 0.0481 0.7355 0.6223 1.0
C C16 4 0.1256 0.1626 0.0636 1.0
C C17 4 0.2140 0.0634 0.3844 1.0
C C18 4 0.2326 0.7489 0.7719 1.0
C C19 4 0.2408 0.6966 0.3260 1.0
C C20 4 0.2515 0.5930 0.0747 1.0
C C21 4 0.2646 0.0268 0.3130 1.0
C C22 4 0.3059 0.1660 0.7866 1.0
C C23 4 0.3100 0.1047 0.7844 1.0
C C24 4 0.3346 0.1113 0.4670 1.0
C C25 4 0.3910 0.6053 0.4718 1.0
C C26 4 0.3935 0.7023 0.8475 1.0
C C27 4 0.3971 0.6678 0.4649 1.0
C C28 4 0.4365 0.0369 0.3251 1.0
C C29 4 0.4391 0.5848 0.0917 1.0
C C30 4 0.4510 0.1976 0.9103 1.0
C C31 4 0.4630 0.0746 0.9040 1.0
C C32 4 0.4913 0.6226 0.0210 1.0
Br Br33 4 0.0964 0.5386 0.6999 1.0
O O34 4 0.0477 0.6799 0.5802 1.0
O O35 4 0.0856 0.2301 0.4529 1.0
O O36 4 0.1922 0.5595 0.1249 1.0
O O37 4 0.3648 0.6691 0.9437 1.0
]
|
[0.242,0.563,0.252,0.379,0.282,0.356,0.339,0.448,0.437,0.697,0.128,0.594,0.694,0.577,0.265,0.445,0.234,0.445,0.46,0.175,1.0,0.534,0.456,0.389,0.37,0.364,0.346,0.339,0.323,0.315,0.31,0.29,0.288,0.269,0.261,0.256,0.251,0.249,0.236,0.22]
|
COD
|
2204787
|
C12H20Cl2N2O2Pd
|
data_[H40Pd2C24N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [6.3388]
_cell_length_b [12.7900]
_cell_length_c [10.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H20PdC12N2(ClO)2]
_chemical_formula_sum '[H40 Pd2 C24 N4 Cl4 O4]'
_cell_volume [802.9679]
_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 0.0219 0.2823 0.0252 1.0
H H1 2 0.0602 0.8457 0.2606 1.0
H H2 2 0.0935 0.7127 0.4679 1.0
H H3 2 0.1373 0.4621 0.9004 1.0
H H4 2 0.1440 0.6850 0.6220 1.0
H H5 2 0.1587 0.0478 0.0437 1.0
H H6 2 0.1894 0.9499 0.2584 1.0
H H7 2 0.1929 0.7975 0.5760 1.0
H H8 2 0.2011 0.2852 0.9425 1.0
H H9 2 0.2349 0.3471 0.0786 1.0
H H10 2 0.2529 0.8494 0.1887 1.0
H H11 2 0.2655 0.5298 0.6621 1.0
H H12 2 0.2764 0.1971 0.3352 1.0
H H13 2 0.2895 0.8602 0.9718 1.0
Pd Pd14 2 0.3447 0.6030 0.1867 1.0
H H15 2 0.3877 0.4353 0.6135 1.0
H H16 2 0.4021 0.9681 0.9571 1.0
H H17 2 0.4243 0.0521 0.4733 1.0
H H18 2 0.4249 0.2857 0.3002 1.0
H H19 2 0.4470 0.1709 0.2511 1.0
H H20 2 0.4555 0.7306 0.4769 1.0
C C21 2 0.0034 0.9848 0.7672 1.0
C C22 2 0.0230 0.4193 0.9234 1.0
C C23 2 0.0929 0.9871 0.9909 1.0
C C24 2 0.1299 0.3249 0.9993 1.0
C C25 2 0.1344 0.8882 0.2083 1.0
C C26 2 0.1376 0.5047 0.3666 1.0
C C27 2 0.1913 0.7245 0.5542 1.0
C C28 2 0.2656 0.9303 0.9349 1.0
C C29 2 0.3011 0.4972 0.5842 1.0
C C30 2 0.4147 0.6905 0.5490 1.0
C C31 2 0.4183 0.2131 0.3228 1.0
C C32 2 0.4239 0.5742 0.5128 1.0
N N33 2 0.0595 0.5230 0.1330 1.0
N N34 2 0.3096 0.5579 0.3704 1.0
Cl Cl35 2 0.3299 0.1822 0.7277 1.0
Cl Cl36 2 0.3535 0.6462 0.9716 1.0
O O37 2 0.1017 0.4703 0.4814 1.0
O O38 2 0.1781 0.9267 0.7879 1.0
]
|
[0.315,0.383,0.374,0.305,0.286,0.312,0.537,0.483,0.579,0.425,0.385,0.423,0.681,0.404,0.539,0.507,0.478,0.49,0.369,0.323,1.0,0.978,0.655,0.637,0.527,0.521,0.467,0.465,0.464,0.463,0.461,0.46,0.455,0.454,0.436,0.428,0.426,0.421,0.405,0.387]
|
COD
|
2008551
|
C34H28O2
|
data_[H112C136O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6439]
_cell_length_b [17.9178]
_cell_length_c [8.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C17O]
_chemical_formula_sum '[H112 C136 O8]'
_cell_volume [2480.4319]
_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 0.0226 0.2291 0.7374 1.0
H H1 4 0.0267 0.5501 0.2126 1.0
H H2 4 0.0291 0.6343 0.1621 1.0
H H3 4 0.0307 0.1526 0.9627 1.0
H H4 4 0.0644 0.6098 0.3343 1.0
H H5 4 0.0758 0.5079 0.5349 1.0
H H6 4 0.0911 0.5180 0.9713 1.0
H H7 4 0.0936 0.2004 0.5217 1.0
H H8 4 0.0951 0.6025 0.9242 1.0
H H9 4 0.1576 0.6946 0.1092 1.0
H H10 4 0.1684 0.0914 0.5181 1.0
H H11 4 0.1735 0.5537 0.9347 1.0
H H12 4 0.1909 0.1974 0.2244 1.0
H H13 4 0.1951 0.6724 0.2814 1.0
H H14 4 0.2389 0.6500 0.1298 1.0
H H15 4 0.2422 0.6589 0.8120 1.0
H H16 4 0.2597 0.2095 0.8691 1.0
H H17 4 0.2918 0.5351 0.0057 1.0
H H18 4 0.3405 0.6222 0.3968 1.0
H H19 4 0.3653 0.6992 0.9274 1.0
H H20 4 0.3938 0.0766 0.2359 1.0
H H21 4 0.3938 0.2242 0.9525 1.0
H H22 4 0.4266 0.0589 0.9742 1.0
H H23 4 0.4287 0.5101 0.0191 1.0
H H24 4 0.4614 0.1695 0.3856 1.0
H H25 4 0.4615 0.6692 0.5109 1.0
H H26 4 0.4747 0.7050 0.7777 1.0
H H27 4 0.4946 0.0391 0.7472 1.0
C C28 4 0.0537 0.1860 0.7395 1.0
C C29 4 0.0573 0.5955 0.2231 1.0
C C30 4 0.0577 0.1401 0.8735 1.0
C C31 4 0.0955 0.1681 0.6092 1.0
C C32 4 0.1030 0.0748 0.8718 1.0
C C33 4 0.1225 0.0217 0.0092 1.0
C C34 4 0.1234 0.5624 0.9805 1.0
C C35 4 0.1403 0.1030 0.6063 1.0
C C36 4 0.1404 0.5833 0.1595 1.0
C C37 4 0.1422 0.0553 0.7379 1.0
C C38 4 0.1870 0.5196 0.2594 1.0
C C39 4 0.1874 0.6570 0.1711 1.0
C C40 4 0.1898 0.5261 0.4485 1.0
C C41 4 0.1976 0.6022 0.5362 1.0
C C42 4 0.2414 0.0693 0.1186 1.0
C C43 4 0.2456 0.1916 0.2555 1.0
C C44 4 0.2619 0.0234 0.0019 1.0
C C45 4 0.2768 0.5072 0.2352 1.0
C C46 4 0.2788 0.6332 0.5943 1.0
C C47 4 0.2852 0.1273 0.2132 1.0
C C48 4 0.2865 0.2472 0.3432 1.0
C C49 4 0.2868 0.6588 0.7520 1.0
C C50 4 0.3184 0.0211 0.8777 1.0
C C51 4 0.3184 0.5175 0.1007 1.0
C C52 4 0.3451 0.6378 0.5035 1.0
C C53 4 0.3602 0.6843 0.8203 1.0
C C54 4 0.3664 0.1195 0.2628 1.0
C C55 4 0.3666 0.2386 0.3921 1.0
C C56 4 0.3996 0.0392 0.8815 1.0
C C57 4 0.4004 0.5013 0.1084 1.0
C C58 4 0.4069 0.1751 0.3524 1.0
C C59 4 0.4176 0.6655 0.5722 1.0
C C60 4 0.4254 0.6877 0.7313 1.0
C C61 4 0.4401 0.0274 0.7455 1.0
O O62 4 0.1378 0.6325 0.5789 1.0
O O63 4 0.1610 0.0612 0.1492 1.0
]
|
[0.229,0.315,0.118,0.237,0.483,0.394,0.29,0.331,0.246,0.497,0.213,0.262,0.281,0.36,0.262,0.081,0.241,0.389,0.455,0.262,1.0,0.975,0.75,0.691,0.58,0.542,0.526,0.454,0.447,0.368,0.366,0.343,0.342,0.34,0.332,0.305,0.253,0.248,0.247,0.219]
|
COD
|
2202331
|
C4H12CrN2O4
|
data_[Cr4H48C16N8O16]
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 [P2_1/c]
_cell_length_a [7.6651]
_cell_length_b [12.3726]
_cell_length_c [11.0573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrH12C4(NO2)2]
_chemical_formula_sum '[Cr4 H48 C16 N8 O16]'
_cell_volume [803.2968]
_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
[
Cr Cr0 4 0.0398 0.5900 0.3216 1.0
H H1 4 0.1018 0.1245 0.6569 1.0
H H2 4 0.1299 0.2013 0.4834 1.0
H H3 4 0.1444 0.2126 0.0793 1.0
H H4 4 0.2855 0.6917 0.8281 1.0
H H5 4 0.2884 0.0163 0.5994 1.0
H H6 4 0.3157 0.6158 0.6547 1.0
H H7 4 0.3280 0.5294 0.7492 1.0
H H8 4 0.3328 0.1796 0.7966 1.0
H H9 4 0.4051 0.0003 0.7780 1.0
H H10 4 0.4123 0.1841 0.0518 1.0
H H11 4 0.4709 0.7006 0.2697 1.0
H H12 4 0.4831 0.1369 0.5321 1.0
C C13 4 0.2490 0.1478 0.6925 1.0
C C14 4 0.3782 0.0518 0.7014 1.0
C C15 4 0.4329 0.6687 0.8638 1.0
C C16 4 0.4388 0.2358 0.1280 1.0
N N17 4 0.2172 0.2295 0.5813 1.0
N N18 4 0.4021 0.5872 0.7523 1.0
O O19 4 0.0737 0.6189 0.1926 1.0
O O20 4 0.1328 0.0300 0.8939 1.0
O O21 4 0.1742 0.6808 0.4662 1.0
O O22 4 0.2352 0.0974 0.2661 1.0
]
|
[0.274,0.159,0.399,0.197,0.258,0.24,0.305,0.529,0.502,0.302,0.348,0.669,0.512,0.283,0.232,0.574,0.456,0.717,0.151,0.474,1.0,0.617,0.593,0.439,0.429,0.415,0.322,0.288,0.283,0.28,0.26,0.258,0.252,0.231,0.223,0.219,0.21,0.209,0.206,0.203]
|
COD
|
1552076
|
N2Re
|
data_[Re4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6254]
_cell_length_b [6.4070]
_cell_length_c [4.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReN2]
_chemical_formula_sum '[Re4 N8]'
_cell_volume [106.9493]
_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
[
Re Re0 4 0.3549 0.1596 0.6996 1.0
N N1 4 0.1940 0.0380 0.0311 1.0
N N2 4 0.2590 0.6381 0.0240 1.0
]
|
[0.923,0.728,0.791,0.792,0.562,0.932,0.963,0.69,0.988,0.908,0.923,0.455,0.753,0.963,0.914,0.979,0.644,0.582,0.691,0.901,1.0,0.483,0.336,0.325,0.309,0.28,0.242,0.145,0.138,0.125,0.112,0.111,0.11,0.091,0.067,0.064,0.063,0.063,0.054,0.051]
|
COD
|
2206780
|
C40H38Cu2N8O15
|
data_[Cu4H76C80N16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0909]
_cell_length_b [12.7898]
_cell_length_c [17.5601]
_cell_angle_alpha [95.6425]
_cell_angle_beta [99.8511]
_cell_angle_gamma [109.6652]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2H38C40N8O15]
_chemical_formula_sum '[Cu4 H76 C80 N16 O30]'
_cell_volume [2072.7721]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.1428 0.5619 0.6719 1.0
Cu Cu1 2 0.1457 0.5372 0.1804 1.0
H H2 2 0.0022 0.9868 0.2192 1.0
H H3 2 0.0150 0.9421 0.1474 1.0
H H4 2 0.0176 0.1243 0.1363 1.0
H H5 2 0.0839 0.5892 0.9648 1.0
H H6 2 0.1076 0.6256 0.4439 1.0
H H7 2 0.1087 0.7772 0.6412 1.0
H H8 2 0.1093 0.0316 0.9212 1.0
H H9 2 0.1278 0.7684 0.1987 1.0
H H10 2 0.1359 0.3074 0.1959 1.0
H H11 2 0.1360 0.3488 0.9656 1.0
H H12 2 0.1519 0.3476 0.4855 1.0
H H13 2 0.1538 0.1824 0.6771 1.0
H H14 2 0.1947 0.9646 0.6939 1.0
H H15 2 0.1963 0.8189 0.4714 1.0
H H16 2 0.2022 0.7689 0.0307 1.0
H H17 2 0.2175 0.1144 0.9876 1.0
H H18 2 0.2319 0.1002 0.4667 1.0
H H19 2 0.2351 0.3746 0.6986 1.0
H H20 2 0.2366 0.9954 0.4954 1.0
H H21 2 0.2556 0.1337 0.2471 1.0
H H22 2 0.2572 0.9469 0.2674 1.0
H H23 2 0.3119 0.3002 0.0407 1.0
H H24 2 0.3276 0.2961 0.5584 1.0
H H25 2 0.3347 0.1773 0.1948 1.0
H H26 2 0.3363 0.7119 0.8199 1.0
H H27 2 0.3950 0.3889 0.1853 1.0
H H28 2 0.4013 0.4675 0.8228 1.0
H H29 2 0.4048 0.4455 0.3331 1.0
H H30 2 0.4073 0.6536 0.3060 1.0
H H31 2 0.4127 0.1020 0.3187 1.0
H H32 2 0.4351 0.8987 0.8754 1.0
H H33 2 0.4493 0.9246 0.1096 1.0
H H34 2 0.4536 0.8091 0.1077 1.0
H H35 2 0.4595 0.1732 0.6217 1.0
H H36 2 0.4610 0.6840 0.4832 1.0
H H37 2 0.4650 0.8233 0.6173 1.0
H H38 2 0.4691 0.6683 0.9956 1.0
H H39 2 0.4896 0.3610 0.2373 1.0
C C40 2 0.0044 0.8186 0.8856 1.0
C C41 2 0.0326 0.8408 0.3993 1.0
C C42 2 0.0553 0.6649 0.4188 1.0
C C43 2 0.0626 0.6475 0.9444 1.0
C C44 2 0.0657 0.2917 0.1502 1.0
C C45 2 0.0852 0.9677 0.4066 1.0
C C46 2 0.0987 0.2196 0.6520 1.0
C C47 2 0.1080 0.8446 0.9546 1.0
C C48 2 0.1092 0.7810 0.4358 1.0
C C49 2 0.1350 0.7555 0.9840 1.0
C C50 2 0.1411 0.4541 0.8417 1.0
C C51 2 0.1459 0.3349 0.6653 1.0
C C52 2 0.1478 0.4364 0.3540 1.0
C C53 2 0.1747 0.8017 0.6891 1.0
C C54 2 0.1919 0.9625 0.9973 1.0
C C55 2 0.2124 0.7804 0.2350 1.0
C C56 2 0.2248 0.3633 0.9521 1.0
C C57 2 0.2267 0.9150 0.7202 1.0
C C58 2 0.2376 0.3567 0.4693 1.0
C C59 2 0.2513 0.4150 0.8877 1.0
C C60 2 0.2604 0.4017 0.4020 1.0
C C61 2 0.2896 0.8883 0.2763 1.0
C C62 2 0.3091 0.7637 0.7936 1.0
C C63 2 0.3264 0.9540 0.7905 1.0
C C64 2 0.3294 0.3330 0.9967 1.0
C C65 2 0.3424 0.3252 0.5128 1.0
C C66 2 0.3682 0.8758 0.8279 1.0
C C67 2 0.3684 0.6083 0.6051 1.0
C C68 2 0.3706 0.5820 0.1134 1.0
C C69 2 0.3763 0.7133 0.2983 1.0
C C70 2 0.3829 0.4333 0.8661 1.0
C C71 2 0.3849 0.0790 0.8212 1.0
C C72 2 0.3886 0.4143 0.3779 1.0
C C73 2 0.4150 0.9078 0.3308 1.0
C C74 2 0.4572 0.8171 0.3416 1.0
C C75 2 0.4605 0.3520 0.9747 1.0
C C76 2 0.4691 0.3373 0.4877 1.0
C C77 2 0.4874 0.4005 0.9095 1.0
C C78 2 0.4912 0.9784 0.6220 1.0
C C79 2 0.4931 0.3805 0.4203 1.0
N N80 2 0.0380 0.3779 0.1226 1.0
N N81 2 0.0699 0.3937 0.6325 1.0
N N82 2 0.1704 0.0458 0.9649 1.0
N N83 2 0.1975 0.0281 0.4627 1.0
N N84 2 0.2144 0.7254 0.7241 1.0
N N85 2 0.2536 0.6934 0.2450 1.0
N N86 2 0.4824 0.1105 0.3574 1.0
N N87 2 0.4914 0.8801 0.1258 1.0
O O88 2 0.0167 0.4182 0.8576 1.0
O O89 2 0.0275 0.0112 0.3595 1.0
O O90 2 0.0293 0.0719 0.8155 1.0
O O91 2 0.0356 0.4242 0.3811 1.0
O O92 2 0.1707 0.4732 0.2939 1.0
O O93 2 0.1773 0.5182 0.7949 1.0
O O94 2 0.2787 0.9793 0.0601 1.0
O O95 2 0.2802 0.6400 0.5643 1.0
O O96 2 0.2853 0.1154 0.2069 1.0
O O97 2 0.2923 0.6295 0.0815 1.0
O O98 2 0.3204 0.1388 0.7961 1.0
O O99 2 0.3363 0.5217 0.1656 1.0
O O100 2 0.3483 0.5710 0.6684 1.0
O O101 2 0.3938 0.9701 0.5677 1.0
O O102 2 0.4209 0.3350 0.1968 1.0
]
|
[0.279,0.301,0.457,0.52,0.166,0.373,0.497,0.603,0.083,0.312,0.442,0.108,0.28,0.401,0.425,0.447,0.499,0.621,0.233,0.572,1.0,0.698,0.399,0.263,0.239,0.218,0.214,0.203,0.198,0.191,0.187,0.178,0.174,0.167,0.153,0.148,0.141,0.131,0.126,0.126]
|
COD
|
2241768
|
C7H7N5O3
|
data_[H14C14N10O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8925]
_cell_length_b [7.6352]
_cell_length_c [8.0605]
_cell_angle_alpha [95.0630]
_cell_angle_beta [105.1350]
_cell_angle_gamma [107.6470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C7N5O3]
_chemical_formula_sum '[H14 C14 N10 O6]'
_cell_volume [383.6905]
_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 0.0653 0.2300 0.5793 1.0
H H1 2 0.1043 0.4566 0.2895 1.0
H H2 2 0.2227 0.5999 0.6752 1.0
H H3 2 0.2665 0.6384 0.9789 1.0
H H4 2 0.3306 0.8598 0.3496 1.0
H H5 2 0.3563 0.1802 0.4119 1.0
H H6 2 0.4725 0.4310 0.6862 1.0
C C7 2 0.1474 0.4966 0.7242 1.0
C C8 2 0.1903 0.3160 0.6712 1.0
C C9 2 0.2159 0.0573 0.8471 1.0
C C10 2 0.2459 0.3764 0.9729 1.0
C C11 2 0.2612 0.0354 0.0264 1.0
C C12 2 0.2944 0.1830 0.1558 1.0
C C13 2 0.3142 0.9364 0.2673 1.0
N N14 2 0.2147 0.2403 0.8339 1.0
N N15 2 0.2310 0.5316 0.9134 1.0
N N16 2 0.2741 0.8809 0.1004 1.0
N N17 2 0.2866 0.3571 0.1379 1.0
N N18 2 0.3297 0.1187 0.3093 1.0
O O19 2 0.0753 0.5421 0.3344 1.0
O O20 2 0.1803 0.9439 0.7167 1.0
O O21 2 0.3726 0.3459 0.6168 1.0
]
|
[0.317,0.303,0.625,0.344,0.242,0.638,0.258,0.128,0.199,0.364,0.299,0.394,0.354,0.51,0.638,0.563,0.938,0.276,0.535,0.415,1.0,0.896,0.641,0.504,0.409,0.205,0.181,0.167,0.164,0.162,0.159,0.149,0.146,0.141,0.141,0.136,0.136,0.136,0.134,0.134]
|
COD
|
2230426
|
C30H22O7
|
data_[H176C240O56]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [16.9810]
_cell_length_b [15.2910]
_cell_length_c [18.6650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H22C30O7]
_chemical_formula_sum '[H176 C240 O56]'
_cell_volume [4846.4880]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0076 0.3160 0.0747 1.0
H H1 8 0.0408 0.3739 0.6940 1.0
H H2 8 0.0469 0.1712 0.8237 1.0
H H3 8 0.0635 0.4946 0.9801 1.0
H H4 8 0.0652 0.1894 0.5444 1.0
H H5 8 0.0661 0.0188 0.4939 1.0
H H6 8 0.0722 0.1846 0.0602 1.0
H H7 8 0.0822 0.0706 0.3069 1.0
H H8 8 0.1016 0.4824 0.0560 1.0
H H9 8 0.1019 0.4253 0.5193 1.0
H H10 8 0.1343 0.3253 0.1814 1.0
H H11 8 0.1489 0.2007 0.2954 1.0
H H12 8 0.1609 0.0961 0.7955 1.0
H H13 8 0.1660 0.3445 0.7359 1.0
H H14 8 0.1695 0.3229 0.9585 1.0
H H15 8 0.1779 0.0740 0.1668 1.0
H H16 8 0.1791 0.3127 0.1087 1.0
H H17 8 0.1855 0.0374 0.4365 1.0
H H18 8 0.1917 0.1597 0.5855 1.0
H H19 8 0.2023 0.4422 0.6080 1.0
H H20 8 0.2089 0.3819 0.1644 1.0
H H21 8 0.2175 0.2524 0.4307 1.0
C C22 8 0.0023 0.1150 0.1263 1.0
C C23 8 0.0108 0.2666 0.4015 1.0
C C24 8 0.0284 0.1881 0.0901 1.0
C C25 8 0.0415 0.2838 0.6156 1.0
C C26 8 0.0643 0.1201 0.3308 1.0
C C27 8 0.0662 0.4372 0.3309 1.0
C C28 8 0.0711 0.3307 0.6723 1.0
C C29 8 0.0773 0.2736 0.3582 1.0
C C30 8 0.0857 0.2206 0.5828 1.0
C C31 8 0.0944 0.1870 0.8450 1.0
C C32 8 0.0970 0.2550 0.8932 1.0
C C33 8 0.1038 0.1981 0.3237 1.0
C C34 8 0.1056 0.4872 0.5111 1.0
C C35 8 0.1108 0.0290 0.0858 1.0
C C36 8 0.1127 0.0040 0.5171 1.0
C C37 8 0.1154 0.3590 0.3460 1.0
C C38 8 0.1461 0.3136 0.6970 1.0
C C39 8 0.1616 0.2031 0.6073 1.0
C C40 8 0.1631 0.1419 0.8282 1.0
C C41 8 0.1678 0.2774 0.9255 1.0
C C42 8 0.1795 0.0519 0.1204 1.0
C C43 8 0.1840 0.0149 0.4827 1.0
C C44 8 0.1851 0.3254 0.1587 1.0
C C45 8 0.1920 0.2501 0.6639 1.0
C C46 8 0.1922 0.3839 0.3421 1.0
C C47 8 0.1928 0.4770 0.3194 1.0
C C48 8 0.2350 0.1635 0.8590 1.0
C C49 8 0.2354 0.2321 0.9087 1.0
C C50 8 0.2466 0.4923 0.5172 1.0
C C51 8 0.2488 0.4583 0.5853 1.0
O O52 8 0.0038 0.4464 0.1678 1.0
O O53 8 0.0330 0.3055 0.9128 1.0
O O54 8 0.0384 0.0337 0.1223 1.0
O O55 8 0.1154 0.4932 0.8139 1.0
O O56 8 0.1788 0.4933 0.9786 1.0
O O57 8 0.2335 0.2611 0.1909 1.0
O O58 8 0.2463 0.4746 0.8055 1.0
]
|
[0.232,0.211,0.241,0.319,0.25,0.304,0.34,0.256,0.193,0.248,0.351,0.287,0.567,0.509,0.595,0.241,0.271,0.346,0.289,0.176,1.0,0.997,0.436,0.389,0.264,0.199,0.195,0.154,0.144,0.137,0.133,0.131,0.119,0.117,0.101,0.097,0.096,0.091,0.078,0.077]
|
COD
|
4308617
|
C5H5K
|
data_[K8H40C40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [9.2500]
_cell_length_b [9.2500]
_cell_length_c [9.8543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [K(HC)5]
_chemical_formula_sum '[K8 H40 C40]'
_cell_volume [843.1585]
_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
[
K K0 8 0.1249 0.1976 0.1258 1.0
H H1 8 0.0233 0.6810 0.4390 1.0
H H2 8 0.0269 0.6370 0.8300 1.0
H H3 8 0.0820 0.1030 0.7778 1.0
H H4 8 0.0820 0.8630 0.5465 1.0
H H5 8 0.1030 0.6430 0.1460 1.0
C C6 8 0.0797 0.3290 0.8490 1.0
C C7 8 0.0846 0.3090 0.4070 1.0
C C8 8 0.1380 0.1906 0.8211 1.0
C C9 8 0.1700 0.1820 0.4150 1.0
C C10 8 0.1907 0.7146 0.1381 1.0
]
|
[0.405,0.213,0.387,0.46,0.365,0.461,0.432,0.32,0.238,0.445,0.446,0.44,0.459,0.703,0.785,0.445,0.534,0.498,0.676,0.259,1.0,0.338,0.202,0.125,0.117,0.108,0.108,0.098,0.09,0.073,0.073,0.066,0.061,0.054,0.053,0.047,0.045,0.038,0.037,0.037]
|
COD
|
2229636
|
C38H56N10O22
|
data_[H56C38N10O22]
loop_
_atom_type_symbol
_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 [8.8336]
_cell_length_b [11.1030]
_cell_length_c [12.4450]
_cell_angle_alpha [83.0100]
_cell_angle_beta [76.7370]
_cell_angle_gamma [73.8310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C19N5O11]
_chemical_formula_sum '[H56 C38 N10 O22]'
_cell_volume [1138.8647]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0020 0.8420 0.7720 1.0
H H1 2 0.0180 0.4840 0.2317 1.0
H H2 2 0.0279 0.1288 0.8436 1.0
H H3 2 0.0317 0.8298 0.9675 1.0
H H4 2 0.0685 0.7049 0.0421 1.0
H H5 2 0.1022 0.9380 0.0881 1.0
H H6 2 0.1600 0.4300 0.0121 1.0
H H7 2 0.2360 0.4380 0.9046 1.0
H H8 2 0.2710 0.9248 0.4737 1.0
H H9 2 0.2750 0.2217 0.9780 1.0
H H10 2 0.2821 0.7007 0.9001 1.0
H H11 2 0.2847 0.2866 0.7069 1.0
H H12 2 0.2870 0.1240 0.0572 1.0
H H13 2 0.2943 0.1043 0.6273 1.0
H H14 2 0.2968 0.5782 0.4765 1.0
H H15 2 0.2974 0.8215 0.9236 1.0
H H16 2 0.2980 0.5810 0.7463 1.0
H H17 2 0.3530 0.0130 0.8988 1.0
H H18 2 0.3654 0.6040 0.0552 1.0
H H19 2 0.3755 0.2731 0.3851 1.0
H H20 2 0.3910 0.8403 0.0992 1.0
H H21 2 0.4251 0.3108 0.6113 1.0
H H22 2 0.4303 0.7166 0.1751 1.0
H H23 2 0.4340 0.1293 0.5313 1.0
H H24 2 0.4401 0.5570 0.7779 1.0
H H25 2 0.4420 0.9540 0.8054 1.0
H H26 2 0.4572 0.1944 0.6958 1.0
H H27 2 0.4945 0.6720 0.9872 1.0
C C28 2 0.0071 0.6017 0.6057 1.0
C C29 2 0.0544 0.2757 0.5664 1.0
C C30 2 0.0571 0.6500 0.4944 1.0
C C31 2 0.0728 0.9187 0.5817 1.0
C C32 2 0.0817 0.8569 0.1140 1.0
C C33 2 0.0956 0.0347 0.3990 1.0
C C34 2 0.1010 0.7818 0.0165 1.0
C C35 2 0.1460 0.7422 0.2873 1.0
C C36 2 0.1614 0.9549 0.4813 1.0
C C37 2 0.1629 0.3658 0.3517 1.0
C C38 2 0.1758 0.8288 0.6557 1.0
C C39 2 0.2186 0.6271 0.4391 1.0
C C40 2 0.2204 0.0607 0.2983 1.0
C C41 2 0.2298 0.4105 0.2391 1.0
C C42 2 0.2657 0.2926 0.4152 1.0
C C43 2 0.3374 0.1696 0.5824 1.0
C C44 2 0.3613 0.7624 0.1252 1.0
C C45 2 0.3799 0.2473 0.6557 1.0
C C46 2 0.3844 0.6854 0.0285 1.0
N N47 2 0.0122 0.2293 0.6693 1.0
N N48 2 0.1931 0.7900 0.1839 1.0
N N49 2 0.2169 0.2473 0.5189 1.0
N N50 2 0.2661 0.6705 0.3379 1.0
N N51 2 0.2716 0.7504 0.9547 1.0
O O52 2 0.1075 0.5351 0.6615 1.0
O O53 2 0.1120 0.8074 0.7574 1.0
O O54 2 0.1233 0.4779 0.1817 1.0
O O55 2 0.1735 0.1060 0.2088 1.0
O O56 2 0.1738 0.4009 0.9496 1.0
O O57 2 0.3100 0.1462 0.9871 1.0
O O58 2 0.3155 0.7785 0.6177 1.0
O O59 2 0.3414 0.5494 0.8017 1.0
O O60 2 0.3559 0.9598 0.8527 1.0
O O61 2 0.3618 0.0361 0.3072 1.0
O O62 2 0.3736 0.3894 0.1995 1.0
]
|
[0.297,0.273,0.286,0.325,0.611,0.34,0.129,0.238,0.472,0.339,0.579,0.359,0.118,0.273,0.371,0.575,0.255,0.47,0.288,0.492,1.0,0.587,0.507,0.333,0.255,0.223,0.211,0.171,0.16,0.153,0.151,0.149,0.143,0.143,0.121,0.115,0.11,0.109,0.109,0.104]
|
COD
|
2221314
|
C28H28Cl4N6O6
|
data_[H112C112N24Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0030]
_cell_length_b [27.1742]
_cell_length_c [14.5561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14N3Cl2O3]
_chemical_formula_sum '[H112 C112 N24 Cl16 O24]'
_cell_volume [3049.6052]
_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 0.0051 0.1601 0.4217 1.0
H H1 4 0.0140 0.0190 0.6107 1.0
H H2 4 0.0168 0.5698 0.4855 0.216
H H3 4 0.0452 0.6012 0.5082 0.784
H H4 4 0.0665 0.7400 0.5735 1.0
H H5 4 0.0758 0.5668 0.3759 0.784
H H6 4 0.0973 0.6011 0.3766 0.216
H H7 4 0.1015 0.5268 0.4665 0.216
H H8 4 0.1210 0.5258 0.4676 0.784
H H9 4 0.1308 0.2005 0.6945 1.0
H H10 4 0.1324 0.2491 0.6364 1.0
H H11 4 0.1458 0.5290 0.7386 1.0
H H12 4 0.1471 0.1459 0.9508 0.37
H H13 4 0.1569 0.1326 0.9338 0.63
H H14 4 0.1669 0.1903 0.5261 1.0
H H15 4 0.1917 0.5994 0.8451 1.0
H H16 4 0.2065 0.7197 0.1570 1.0
H H17 4 0.2078 0.1040 0.0441 0.37
H H18 4 0.2087 0.5540 0.5896 0.216
H H19 4 0.2143 0.0821 0.0014 0.63
H H20 4 0.2339 0.5842 0.6177 0.784
H H21 4 0.2571 0.0942 0.9173 0.63
H H22 4 0.2701 0.5536 0.4811 0.784
H H23 4 0.2783 0.1577 0.0874 0.37
H H24 4 0.2881 0.5820 0.4739 0.216
H H25 4 0.2985 0.2113 0.3360 1.0
H H26 4 0.3061 0.2461 0.4250 1.0
H H27 4 0.3403 0.0104 0.5586 1.0
H H28 4 0.3572 0.1015 0.9619 0.37
H H29 4 0.3686 0.6795 0.8210 1.0
H H30 4 0.3689 0.6552 0.0016 1.0
H H31 4 0.3761 0.1512 0.7115 1.0
H H32 4 0.4058 0.1444 0.1331 0.63
H H33 4 0.4416 0.1387 0.3914 1.0
H H34 4 0.4747 0.0867 0.8423 1.0
H H35 4 0.4859 0.7262 0.8604 1.0
H H36 4 0.4868 0.1043 0.1025 0.37
H H37 4 0.4935 0.6057 0.3832 0.63
C C38 4 0.0306 0.0858 0.5556 1.0
C C39 4 0.0580 0.2242 0.6308 1.0
C C40 4 0.0697 0.1704 0.5038 1.0
C C41 4 0.0862 0.0457 0.6308 1.0
C C42 4 0.1116 0.6695 0.4367 1.0
C C43 4 0.1230 0.5580 0.5050 0.216
C C44 4 0.1301 0.7179 0.8179 1.0
C C45 4 0.1355 0.1261 0.5830 1.0
C C46 4 0.1432 0.7357 0.0801 1.0
C C47 4 0.1566 0.5568 0.4579 0.784
C C48 4 0.1611 0.5953 0.5355 0.784
C C49 4 0.1873 0.5952 0.4613 0.216
C C50 4 0.1926 0.7214 0.4541 1.0
C C51 4 0.2429 0.1334 0.0280 0.37
C C52 4 0.2455 0.1077 0.9728 0.63
C C53 4 0.2567 0.0474 0.7386 1.0
C C54 4 0.2580 0.5397 0.8000 1.0
C C55 4 0.2866 0.5819 0.8645 1.0
C C56 4 0.3023 0.1249 0.6911 1.0
C C57 4 0.3494 0.7258 0.4550 1.0
C C58 4 0.3629 0.0862 0.7695 1.0
C C59 4 0.3753 0.2254 0.4154 1.0
C C60 4 0.3836 0.6785 0.4156 1.0
C C61 4 0.3955 0.1216 0.0300 0.37
C C62 4 0.3978 0.5141 0.8284 1.0
C C63 4 0.4089 0.0702 0.5142 1.0
C C64 4 0.4155 0.1303 0.0763 0.63
C C65 4 0.4244 0.7063 0.8782 1.0
C C66 4 0.4304 0.7417 0.1322 1.0
C C67 4 0.4342 0.0284 0.5781 1.0
C C68 4 0.4536 0.5988 0.9576 1.0
C C69 4 0.4790 0.6452 0.0236 1.0
N N70 4 0.0420 0.6994 0.9851 1.0
N N71 4 0.0622 0.7469 0.8574 1.0
N N72 4 0.2642 0.7404 0.5705 1.0
N N73 4 0.2904 0.7366 0.8637 1.0
N N74 4 0.4512 0.1858 0.5029 1.0
N N75 4 0.4925 0.7437 0.5739 1.0
Cl Cl76 4 0.1797 0.5838 0.0780 1.0
Cl Cl77 4 0.1971 0.0856 0.3921 1.0
Cl Cl78 4 0.3275 0.5023 0.3361 1.0
Cl Cl79 4 0.3666 0.0378 0.2460 1.0
O O80 4 0.0343 0.1598 0.1355 1.0
O O81 4 0.0585 0.6833 0.7502 1.0
O O82 4 0.2321 0.6405 0.5261 1.0
O O83 4 0.2686 0.6554 0.3319 1.0
O O84 4 0.4549 0.1694 0.0246 1.0
O O85 4 0.4877 0.2189 0.2749 1.0
]
|
[0.233,0.344,0.197,0.64,0.35,0.072,0.563,0.316,0.421,0.362,0.279,0.594,0.643,0.247,0.19,0.789,0.206,0.132,0.141,0.541,1.0,0.988,0.903,0.879,0.853,0.782,0.781,0.66,0.651,0.643,0.554,0.543,0.51,0.486,0.472,0.458,0.453,0.421,0.406,0.391]
|
COD
|
2239331
|
C6H16CdCl4N2O
|
data_[Cd4H56C24N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5280]
_cell_length_b [11.6530]
_cell_length_c [13.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CdH14C6N2Cl4O]
_chemical_formula_sum '[Cd4 H56 C24 N8 Cl16 O4]'
_cell_volume [1303.2271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2464 0.9750 0.4969 1.0
H H1 4 0.0020 0.3380 0.6530 1.0
H H2 4 0.0230 0.4270 0.8082 1.0
H H3 4 0.0430 0.6488 0.1811 1.0
H H4 4 0.0481 0.6394 0.3470 1.0
H H5 4 0.0581 0.2390 0.7435 1.0
H H6 4 0.0970 0.4692 0.2392 1.0
H H7 4 0.1126 0.5292 0.6738 1.0
H H8 4 0.1274 0.7458 0.3198 1.0
H H9 4 0.1468 0.4843 0.1344 1.0
H H10 4 0.1670 0.5756 0.7713 1.0
H H11 4 0.1734 0.3204 0.9005 1.0
H H12 4 0.2282 0.7760 0.1496 1.0
H H13 4 0.2383 0.3259 0.5860 1.0
H H14 4 0.2387 0.4340 0.9042 1.0
C C15 4 0.0909 0.3164 0.7060 1.0
C C16 4 0.1319 0.6690 0.3149 1.0
C C17 4 0.1623 0.5077 0.1985 1.0
C C18 4 0.1716 0.5143 0.7294 1.0
C C19 4 0.2176 0.3752 0.8636 1.0
C C20 4 0.2460 0.3002 0.6512 1.0
N N21 4 0.1112 0.4113 0.7823 1.0
N N22 4 0.1318 0.6341 0.2067 1.0
Cl Cl23 4 0.0060 0.9335 0.0392 1.0
Cl Cl24 4 0.0200 0.0980 0.5390 1.0
Cl Cl25 4 0.1884 0.7890 0.5817 1.0
Cl Cl26 4 0.2417 0.0307 0.8077 1.0
O O27 4 0.1563 0.2409 0.3238 1.0
]
|
[0.169,0.415,0.348,0.231,0.208,0.208,0.28,0.36,0.496,0.471,0.302,0.341,0.503,0.354,0.143,0.539,0.539,0.445,0.604,0.226,1.0,0.82,0.732,0.668,0.653,0.649,0.609,0.58,0.565,0.524,0.499,0.493,0.427,0.423,0.412,0.4,0.389,0.361,0.354,0.346]
|
COD
|
2217737
|
C16H18N4O7S
|
data_[H144C128S8N32O56]
loop_
_atom_type_symbol
_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 [33.8310]
_cell_length_b [6.9020]
_cell_length_c [16.0210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H18C16SN4O7]
_chemical_formula_sum '[H144 C128 S8 N32 O56]'
_cell_volume [3622.0979]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0114 0.1857 0.8435 1.0
H H1 8 0.0395 0.3469 0.1819 1.0
H H2 8 0.0719 0.1836 0.5906 1.0
H H3 8 0.0760 0.0652 0.4175 1.0
H H4 8 0.0899 0.2770 0.4457 1.0
H H5 8 0.0918 0.2013 0.3545 1.0
H H6 8 0.1143 0.4138 0.9972 1.0
H H7 8 0.1239 0.2056 0.0361 1.0
H H8 8 0.1249 0.3034 0.8188 1.0
H H9 8 0.1264 0.4537 0.7460 1.0
H H10 8 0.1496 0.3834 0.0807 1.0
H H11 8 0.1676 0.2946 0.4278 1.0
H H12 8 0.1883 0.4104 0.2382 1.0
H H13 8 0.1909 0.2139 0.5182 1.0
H H14 8 0.2038 0.0899 0.1181 1.0
H H15 8 0.2121 0.3646 0.4704 1.0
H H16 8 0.2353 0.3487 0.0700 1.0
H H17 8 0.2422 0.1302 0.7130 1.0
C C18 8 0.0040 0.2356 0.9568 1.0
C C19 8 0.0100 0.2704 0.4133 1.0
C C20 8 0.0302 0.3179 0.1236 1.0
C C21 8 0.0464 0.1743 0.6850 1.0
C C22 8 0.0555 0.3198 0.0686 1.0
C C23 8 0.0768 0.1963 0.3980 1.0
C C24 8 0.1229 0.3408 0.0496 1.0
C C25 8 0.1376 0.3323 0.7722 1.0
C C26 8 0.1834 0.3511 0.8073 1.0
C C27 8 0.1873 0.0615 0.9065 1.0
C C28 8 0.1938 0.2563 0.4629 1.0
C C29 8 0.2034 0.4977 0.2779 1.0
C C30 8 0.2067 0.2172 0.8655 1.0
C C31 8 0.2320 0.1051 0.1369 1.0
C C32 8 0.2452 0.4742 0.3063 1.0
C C33 8 0.2491 0.2405 0.8922 1.0
S S34 8 0.1266 0.1434 0.6939 1.0
N N35 8 0.0082 0.1970 0.6316 1.0
N N36 8 0.0237 0.2300 0.4973 1.0
N N37 8 0.0435 0.2765 0.9848 1.0
N N38 8 0.0780 0.1705 0.6457 1.0
O O39 8 0.0358 0.2645 0.3626 1.0
O O40 8 0.0515 0.1570 0.7631 1.0
O O41 8 0.0947 0.3699 0.1014 1.0
O O42 8 0.1333 0.0390 0.2367 1.0
O O43 8 0.1465 0.1838 0.6268 1.0
O O44 8 0.1558 0.0798 0.9272 1.0
O O45 8 0.2099 0.0991 0.4211 1.0
]
|
[0.589,0.127,0.326,0.349,0.276,0.328,0.153,0.532,0.453,0.293,0.228,0.276,0.757,0.937,0.626,0.44,0.605,0.622,0.195,0.241,1.0,0.739,0.614,0.589,0.49,0.458,0.34,0.328,0.272,0.268,0.26,0.252,0.229,0.216,0.215,0.207,0.201,0.191,0.188,0.17]
|
COD
|
2012454
|
C48H40FeN2O2
|
data_[Fe2H80C96N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6393]
_cell_length_b [11.4219]
_cell_length_c [17.7338]
_cell_angle_alpha [76.7680]
_cell_angle_beta [87.4580]
_cell_angle_gamma [74.0640]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH40C48(NO)2]
_chemical_formula_sum '[Fe2 H80 C96 N4 O4]'
_cell_volume [1827.2396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.4138 0.2774 0.1829 1.0
H H1 2 0.0033 0.4256 0.7657 1.0
H H2 2 0.0228 0.7943 0.9564 1.0
H H3 2 0.0318 0.7587 0.6711 1.0
H H4 2 0.0671 0.5787 0.0003 1.0
H H5 2 0.0676 0.5942 0.5458 1.0
H H6 2 0.0696 0.1680 0.5979 1.0
H H7 2 0.0731 0.1292 0.8940 0.601
H H8 2 0.0945 0.1044 0.9400 0.399
H H9 2 0.1083 0.8778 0.8363 1.0
H H10 2 0.1155 0.1638 0.8073 0.399
H H11 2 0.1246 0.3868 0.1800 1.0
H H12 2 0.1246 0.8828 0.4475 1.0
H H13 2 0.1420 0.0882 0.4108 1.0
H H14 2 0.1480 0.9503 0.2480 1.0
H H15 2 0.1580 0.4866 0.6691 1.0
H H16 2 0.1618 0.0248 0.1145 1.0
H H17 2 0.1707 0.1948 0.7752 0.601
H H18 2 0.1788 0.3574 0.4818 1.0
H H19 2 0.1838 0.4463 0.9208 1.0
H H20 2 0.1941 0.7364 0.2996 1.0
H H21 2 0.2040 0.8860 0.0327 1.0
H H22 2 0.2312 0.2953 0.0663 1.0
H H23 2 0.2463 0.6717 0.0844 1.0
H H24 2 0.2470 0.0138 0.6780 1.0
H H25 2 0.2731 0.5284 0.8016 1.0
H H26 2 0.2852 0.1940 0.6919 0.399
H H27 2 0.2981 0.1157 0.2846 1.0
H H28 2 0.3315 0.5972 0.5294 0.399
H H29 2 0.3342 0.6987 0.6462 1.0
H H30 2 0.3348 0.4182 0.3852 1.0
H H31 2 0.3461 0.8901 0.8511 1.0
H H32 2 0.3544 0.1425 0.6905 0.601
H H33 2 0.3545 0.5844 0.5020 0.601
H H34 2 0.3953 0.8993 0.5419 0.601
H H35 2 0.4049 0.6029 0.4024 0.399
H H36 2 0.4185 0.1393 0.0034 0.601
H H37 2 0.4201 0.0447 0.1682 1.0
H H38 2 0.4268 0.1105 0.5973 0.399
H H39 2 0.4512 0.1849 0.9778 0.399
H H40 2 0.4533 0.2240 0.3391 1.0
H H41 2 0.4635 0.3564 0.0306 1.0
H H42 2 0.4656 0.3239 0.7315 0.601
H H43 2 0.4666 0.6130 0.3832 0.601
H H44 2 0.4752 0.4558 0.2730 1.0
H H45 2 0.4837 0.7221 0.2711 0.399
H H46 2 0.4843 0.0670 0.5739 0.601
H H47 2 0.4864 0.8851 0.5272 0.399
H H48 2 0.4949 0.7698 0.1132 0.601
H H49 2 0.4951 0.2294 0.8466 0.399
H H50 2 0.4996 0.5137 0.8782 1.0
C C51 2 0.0041 0.5698 0.5850 1.0
C C52 2 0.0346 0.5299 0.2844 1.0
C C53 2 0.0408 0.8416 0.6559 1.0
C C54 2 0.0529 0.9451 0.4144 1.0
C C55 2 0.0576 0.5061 0.6580 1.0
C C56 2 0.0621 0.0847 0.6122 1.0
C C57 2 0.0630 0.0671 0.3925 1.0
C C58 2 0.0752 0.7401 0.9253 1.0
C C59 2 0.0995 0.6124 0.9508 1.0
C C60 2 0.1271 0.7898 0.8541 1.0
C C61 2 0.1419 0.4015 0.4314 1.0
C C62 2 0.1590 0.8709 0.6825 1.0
C C63 2 0.1643 0.1465 0.8925 0.601
C C64 2 0.1677 0.9924 0.6603 1.0
C C65 2 0.1707 0.8937 0.2147 1.0
C C66 2 0.1710 0.5339 0.9043 1.0
C C67 2 0.1749 0.1344 0.9209 0.399
C C68 2 0.1764 0.9379 0.1356 1.0
C C69 2 0.1827 0.5012 0.2996 1.0
C C70 2 0.1885 0.1655 0.8410 0.399
C C71 2 0.1982 0.7661 0.2452 1.0
C C72 2 0.2034 0.8555 0.0872 1.0
C C73 2 0.2069 0.7107 0.8088 1.0
C C74 2 0.2118 0.3951 0.1551 1.0
C C75 2 0.2222 0.1869 0.8214 0.601
C C76 2 0.2243 0.5828 0.8334 1.0
C C77 2 0.2296 0.7275 0.1183 1.0
C C78 2 0.2318 0.6804 0.1977 1.0
C C79 2 0.2346 0.4375 0.3737 1.0
C C80 2 0.2713 0.3440 0.0913 1.0
C C81 2 0.2741 0.7655 0.7340 1.0
C C82 2 0.2842 0.5402 0.2352 1.0
C C83 2 0.3053 0.4613 0.1756 1.0
C C84 2 0.3116 0.1992 0.8116 0.399
C C85 2 0.3460 0.2131 0.7254 0.399
C C86 2 0.3537 0.2159 0.8161 0.601
C C87 2 0.3645 0.1555 0.9569 0.601
C C88 2 0.3781 0.6581 0.5036 0.399
C C89 2 0.3828 0.1784 0.9431 0.399
C C90 2 0.3874 0.1277 0.2644 1.0
C C91 2 0.3889 0.6565 0.4861 0.601
C C92 2 0.4007 0.8128 0.7520 1.0
C C93 2 0.4014 0.3783 0.0713 1.0
C C94 2 0.4100 0.2060 0.8643 0.399
C C95 2 0.4113 0.2000 0.6831 0.601
C C96 2 0.4124 0.8394 0.5108 0.601
C C97 2 0.4134 0.8753 0.8112 1.0
C C98 2 0.4196 0.2041 0.8867 0.601
C C99 2 0.4198 0.2583 0.7394 0.601
C C100 2 0.4220 0.4506 0.1225 1.0
C C101 2 0.4243 0.6614 0.4280 0.399
C C102 2 0.4551 0.0881 0.1995 1.0
C C103 2 0.4566 0.6713 0.4150 0.601
C C104 2 0.4605 0.2519 0.6964 0.399
C C105 2 0.4710 0.8256 0.5011 0.399
C C106 2 0.4743 0.1885 0.2950 1.0
C C107 2 0.4774 0.1696 0.5736 0.399
C C108 2 0.4835 0.8597 0.4412 0.601
C C109 2 0.4912 0.2240 0.6071 0.601
C C110 2 0.4971 0.7452 0.3876 0.399
N N111 2 0.2348 0.1311 0.9596 0.601
N N112 2 0.2660 0.1430 0.9737 0.399
N N113 2 0.3676 0.7351 0.5345 0.601
N N114 2 0.4009 0.7434 0.5397 0.399
O O115 2 0.3278 0.6674 0.6935 1.0
O O116 2 0.4227 0.5293 0.2685 1.0
]
|
[0.221,0.229,0.22,0.25,0.237,0.219,0.324,0.207,0.186,0.579,0.259,0.266,0.363,0.255,0.254,0.59,0.321,0.312,0.193,0.332,1.0,0.986,0.422,0.408,0.399,0.389,0.376,0.318,0.301,0.286,0.285,0.278,0.272,0.264,0.246,0.241,0.226,0.218,0.215,0.214]
|
COD
|
1562973
|
K3NaO9Os2
|
data_[K6Na2Os4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9998]
_cell_length_b [5.9998]
_cell_length_c [14.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3NaOs2O9]
_chemical_formula_sum '[K6 Na2 Os4 O18]'
_cell_volume [445.9654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3333 0.6667 0.1100 1.0
K K1 2 0.0000 0.0000 0.2500 1.0
Na Na2 2 0.0000 0.0000 0.0000 1.0
Os Os3 4 0.3333 0.6667 0.6495 1.0
O O4 12 0.1834 0.3667 0.5916 1.0
O O5 6 0.0610 0.5305 0.7500 1.0
]
|
[0.331,0.687,0.587,0.276,0.478,0.435,0.202,0.525,0.951,0.398,0.631,0.542,0.658,0.814,0.337,0.724,0.752,0.769,0.567,0.741,1.0,0.83,0.64,0.564,0.375,0.369,0.362,0.358,0.344,0.336,0.297,0.268,0.267,0.259,0.256,0.249,0.248,0.228,0.225,0.196]
|
COD
|
2206958
|
C30H24Cl2CoN12O26
|
data_[Co2H48C60N24Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4969]
_cell_length_b [13.6406]
_cell_length_c [19.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH24C30N12(ClO13)2]
_chemical_formula_sum '[Co2 H48 C60 N24 Cl4 O52]'
_cell_volume [2106.6731]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0034 0.0975 0.1880 1.0
H H2 4 0.0178 0.5288 0.2096 1.0
H H3 4 0.0759 0.0490 0.4553 1.0
H H4 4 0.1007 0.6860 0.0755 1.0
H H5 4 0.2167 0.7124 0.7618 1.0
H H6 4 0.2321 0.6398 0.6594 1.0
H H7 4 0.2423 0.1671 0.0908 1.0
H H8 4 0.2840 0.6576 0.4538 1.0
H H9 4 0.3353 0.0795 0.8116 1.0
H H10 4 0.4241 0.1989 0.6225 1.0
H H11 4 0.4630 0.0332 0.1160 1.0
H H12 4 0.4851 0.7283 0.0228 1.0
C C13 4 0.0072 0.1884 0.4638 1.0
C C14 4 0.0326 0.5057 0.7640 1.0
C C15 4 0.0452 0.0346 0.2032 1.0
C C16 4 0.0967 0.5982 0.7845 1.0
C C17 4 0.1115 0.1069 0.4820 1.0
C C18 4 0.1726 0.6499 0.7469 1.0
C C19 4 0.1815 0.6065 0.6862 1.0
C C20 4 0.2115 0.2240 0.0627 1.0
C C21 4 0.2693 0.1129 0.5405 1.0
C C22 4 0.3188 0.1963 0.5818 1.0
C C23 4 0.3617 0.6423 0.5014 1.0
C C24 4 0.4073 0.1859 0.8876 1.0
C C25 4 0.4120 0.0957 0.8592 1.0
C C26 4 0.4675 0.5291 0.5978 1.0
C C27 4 0.4804 0.7103 0.5422 1.0
N N28 4 0.0609 0.2285 0.0027 1.0
N N29 4 0.0833 0.6446 0.8487 1.0
N N30 4 0.1175 0.5164 0.6657 1.0
N N31 4 0.2790 0.2419 0.3430 1.0
N N32 4 0.3563 0.5538 0.5295 1.0
N N33 4 0.3878 0.0292 0.5570 1.0
Cl Cl34 4 0.4040 0.6190 0.2274 1.0
O O35 4 0.0064 0.6009 0.8787 1.0
O O36 4 0.0428 0.6514 0.5195 1.0
O O37 4 0.1346 0.0263 0.1094 1.0
O O38 4 0.1482 0.7246 0.8673 1.0
O O39 4 0.1974 0.2389 0.7787 1.0
O O40 4 0.2334 0.6020 0.1924 0.399
O O41 4 0.2367 0.0103 0.9896 1.0
O O42 4 0.2625 0.1680 0.3734 1.0
O O43 4 0.2830 0.5451 0.1815 0.601
O O44 4 0.3284 0.5497 0.0292 1.0
O O45 4 0.3393 0.6341 0.2855 0.601
O O46 4 0.3854 0.7011 0.1813 1.0
O O47 4 0.4177 0.0994 0.2384 0.399
O O48 4 0.4219 0.6537 0.2979 0.399
O O49 4 0.4617 0.5442 0.9037 1.0
O O50 4 0.4645 0.0534 0.2631 0.601
]
|
[0.298,0.268,0.216,0.248,0.217,0.214,0.391,0.386,0.211,0.355,0.354,0.246,0.47,0.246,0.322,0.44,0.218,0.252,0.291,0.297,1.0,0.911,0.725,0.673,0.418,0.403,0.379,0.367,0.36,0.325,0.325,0.317,0.302,0.3,0.29,0.283,0.281,0.28,0.265,0.252]
|
COD
|
2211420
|
C30H38N2O9
|
data_[H304C240N16O72]
loop_
_atom_type_symbol
_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 [12.4790]
_cell_length_b [14.9780]
_cell_length_c [29.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H38C30N2O9]
_chemical_formula_sum '[H304 C240 N16 O72]'
_cell_volume [5471.2430]
_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 0.0028 0.2408 0.6060 1.0
H H1 4 0.0115 0.1983 0.9562 1.0
H H2 4 0.0171 0.0915 0.9549 1.0
H H3 4 0.0212 0.2175 0.1417 1.0
H H4 4 0.0235 0.6448 0.7027 1.0
H H5 4 0.0244 0.2966 0.2156 1.0
H H6 4 0.0267 0.4815 0.0645 1.0
H H7 4 0.0326 0.0941 0.6300 1.0
H H8 4 0.0404 0.8891 0.2827 1.0
H H9 4 0.0493 0.6304 0.2429 1.0
H H10 4 0.0519 0.2943 0.4241 1.0
H H11 4 0.0523 0.9133 0.7138 1.0
H H12 4 0.0530 0.4302 0.8518 1.0
H H13 4 0.0594 0.3601 0.6523 1.0
H H14 4 0.0606 0.6431 0.9444 1.0
H H15 4 0.0609 0.5258 0.3723 1.0
H H16 4 0.0646 0.5159 0.1412 1.0
H H17 4 0.0661 0.1238 0.2566 1.0
H H18 4 0.0664 0.6839 0.4248 1.0
H H19 4 0.0666 0.2958 0.0750 1.0
H H20 4 0.0751 0.6403 0.5165 1.0
H H21 4 0.0752 0.5037 0.7257 1.0
H H22 4 0.0792 0.1630 0.8637 1.0
H H23 4 0.0796 0.8511 0.1910 1.0
H H24 4 0.0806 0.0026 0.0587 1.0
H H25 4 0.0806 0.0513 0.5288 1.0
H H26 4 0.0833 0.6671 0.3389 1.0
H H27 4 0.0953 0.3145 0.2897 1.0
H H28 4 0.0987 0.4754 0.4466 1.0
H H29 4 0.0990 0.9374 0.7922 1.0
H H30 4 0.1016 0.8610 0.5661 1.0
H H31 4 0.1020 0.2217 0.3580 1.0
H H32 4 0.1025 0.9360 0.9070 1.0
H H33 4 0.1059 0.6791 0.1602 1.0
H H34 4 0.1082 0.9885 0.8668 1.0
H H35 4 0.1097 0.1545 0.5355 1.0
H H36 4 0.1107 0.9835 0.3345 1.0
H H37 4 0.1155 0.0003 0.3886 1.0
H H38 4 0.1168 0.3067 0.8909 1.0
H H39 4 0.1168 0.9363 0.9936 1.0
H H40 4 0.1184 0.0284 0.7941 1.0
H H41 4 0.1190 0.8402 0.0171 1.0
H H42 4 0.1274 0.0673 0.6978 1.0
H H43 4 0.1287 0.9931 0.1336 1.0
H H44 4 0.1463 0.5683 0.7495 1.0
H H45 4 0.1524 0.7909 0.3154 1.0
H H46 4 0.1574 0.3335 0.7182 1.0
H H47 4 0.1625 0.4057 0.2896 1.0
H H48 4 0.1633 0.6255 0.8777 1.0
H H49 4 0.1650 0.6170 0.6507 1.0
H H50 4 0.1780 0.1626 0.9359 1.0
H H51 4 0.1808 0.0935 0.5024 1.0
H H52 4 0.1826 0.7010 0.4024 1.0
H H53 4 0.1828 0.7387 0.1288 1.0
H H54 4 0.1887 0.1830 0.4249 1.0
H H55 4 0.1948 0.7948 0.9039 1.0
H H56 4 0.1957 0.9048 0.6254 1.0
H H57 4 0.2001 0.3250 0.1947 1.0
H H58 4 0.2004 0.6336 0.2705 1.0
H H59 4 0.2025 0.7981 0.6253 1.0
H H60 4 0.2058 0.6342 0.1347 1.0
H H61 4 0.2092 0.1762 0.3380 1.0
H H62 4 0.2104 0.1447 0.1527 1.0
H H63 4 0.2108 0.3242 0.5720 1.0
H H64 4 0.2108 0.4976 0.0712 1.0
H H65 4 0.2110 0.0085 0.2430 1.0
H H66 4 0.2116 0.9160 0.1475 1.0
H H67 4 0.2125 0.8715 0.3699 1.0
H H68 4 0.2252 0.6947 0.8188 1.0
H H69 4 0.2297 0.3468 0.0179 1.0
H H70 4 0.2336 0.4939 0.3443 1.0
H H71 4 0.2355 0.4483 0.0017 1.0
H H72 4 0.2360 0.0962 0.2397 1.0
H H73 4 0.2379 0.5306 0.6424 1.0
H H74 4 0.2392 0.5472 0.2581 1.0
H H75 4 0.2415 0.5056 0.3987 1.0
C C76 4 0.0000 0.1435 0.9739 1.0
C C77 4 0.0082 0.8441 0.3034 1.0
C C78 4 0.0097 0.7031 0.6914 1.0
C C79 4 0.0162 0.3453 0.0669 1.0
C C80 4 0.0245 0.3689 0.5129 1.0
C C81 4 0.0265 0.8621 0.6982 1.0
C C82 4 0.0348 0.4560 0.1332 1.0
C C83 4 0.0366 0.3720 0.8410 1.0
C C84 4 0.0394 0.2294 0.6338 1.0
C C85 4 0.0475 0.4022 0.3396 1.0
C C86 4 0.0514 0.7770 0.7141 1.0
C C87 4 0.0525 0.2138 0.8480 1.0
C C88 4 0.0567 0.8877 0.1663 1.0
C C89 4 0.0579 0.9386 0.0602 1.0
C C90 4 0.0580 0.7197 0.3563 1.0
C C91 4 0.0581 0.1427 0.6478 1.0
C C92 4 0.0599 0.4341 0.4254 1.0
C C93 4 0.0627 0.4345 0.0833 1.0
C C94 4 0.0662 0.6458 0.0138 1.0
C C95 4 0.0749 0.3004 0.6611 1.0
C C96 4 0.0750 0.2990 0.8641 1.0
C C97 4 0.0750 0.8945 0.0128 1.0
C C98 4 0.0761 0.3870 0.1674 1.0
C C99 4 0.0864 0.3926 0.9922 1.0
C C100 4 0.0879 0.9599 0.3645 1.0
C C101 4 0.0901 0.4644 0.3774 1.0
C C102 4 0.1003 0.8209 0.4165 1.0
C C103 4 0.1017 0.3403 0.4368 1.0
C C104 4 0.1041 0.8514 0.4965 1.0
C C105 4 0.1065 0.6494 0.9700 1.0
C C106 4 0.1073 0.7217 0.4032 1.0
C C107 4 0.1081 0.1049 0.5137 1.0
C C108 4 0.1146 0.1269 0.6882 1.0
C C109 4 0.1217 0.7646 0.7555 1.0
C C110 4 0.1300 0.3597 0.3095 1.0
C C111 4 0.1319 0.2848 0.7005 1.0
C C112 4 0.1326 0.8680 0.3713 1.0
C C113 4 0.1340 0.6595 0.0518 1.0
C C114 4 0.1390 0.9277 0.1351 1.0
C C115 4 0.1466 0.8567 0.5401 1.0
C C116 4 0.1497 0.6797 0.1324 1.0
C C117 4 0.1524 0.1975 0.7146 1.0
C C118 4 0.1667 0.8425 0.4580 1.0
C C119 4 0.1759 0.1478 0.0054 1.0
C C120 4 0.1792 0.3656 0.1714 1.0
C C121 4 0.1811 0.2259 0.3568 1.0
C C122 4 0.1821 0.4354 0.0685 1.0
C C123 4 0.1909 0.4045 0.0184 1.0
C C124 4 0.2121 0.4678 0.3740 1.0
C C125 4 0.2166 0.3338 0.5019 1.0
C C126 4 0.2171 0.6626 0.9643 1.0
C C127 4 0.2183 0.1809 0.7561 1.0
C C128 4 0.2189 0.3205 0.4211 1.0
C C129 4 0.2221 0.1569 0.9622 1.0
C C130 4 0.2292 0.2241 0.4047 1.0
C C131 4 0.2365 0.5965 0.6404 1.0
C C132 4 0.2413 0.1447 0.0444 1.0
C C133 4 0.2432 0.6684 0.0464 1.0
C C134 4 0.2434 0.6276 0.8782 1.0
C C135 4 0.2443 0.8534 0.6253 1.0
N N136 4 0.0070 0.3525 0.0161 1.0
N N137 4 0.0938 0.8045 0.3337 1.0
N N138 4 0.1061 0.3327 0.4876 1.0
N N139 4 0.2165 0.3156 0.3379 1.0
O O140 4 0.0108 0.1532 0.2677 1.0
O O141 4 0.0308 0.3774 0.5550 1.0
O O142 4 0.0392 0.1278 0.4758 1.0
O O143 4 0.0677 0.1441 0.0133 1.0
O O144 4 0.0695 0.9881 0.8008 1.0
O O145 4 0.0770 0.4160 0.9522 1.0
O O146 4 0.0832 0.6611 0.0935 1.0
O O147 4 0.1237 0.9878 0.8961 1.0
O O148 4 0.1305 0.8904 0.0900 1.0
O O149 4 0.1373 0.6867 0.7702 1.0
O O150 4 0.1387 0.5148 0.7374 1.0
O O151 4 0.1628 0.8336 0.7739 1.0
O O152 4 0.1827 0.5770 0.2676 1.0
O O153 4 0.1861 0.0583 0.2311 1.0
O O154 4 0.1893 0.1435 0.0853 1.0
O O155 4 0.2334 0.1001 0.7697 1.0
O O156 4 0.2400 0.7536 0.2763 1.0
O O157 4 0.2475 0.3770 0.0938 1.0
]
|
[0.264,0.272,0.278,0.266,0.399,0.257,0.297,0.299,0.547,0.488,0.258,0.284,0.283,0.27,0.334,0.483,0.32,0.428,0.265,0.276,1.0,0.48,0.297,0.293,0.244,0.216,0.183,0.168,0.167,0.149,0.128,0.127,0.123,0.118,0.114,0.107,0.107,0.098,0.087,0.087]
|
COD
|
2213651
|
C9H9Br3N2O3
|
data_[H36C36Br12N8O12]
loop_
_atom_type_symbol
_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 [8.7032]
_cell_length_b [8.6376]
_cell_length_c [16.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9Br3N2O3]
_chemical_formula_sum '[H36 C36 Br12 N8 O12]'
_cell_volume [1269.5782]
_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 0.0287 0.6881 0.3207 1.0
H H1 4 0.0554 0.1776 0.2671 1.0
H H2 4 0.1172 0.1254 0.0579 1.0
H H3 4 0.1477 0.5793 0.0019 1.0
H H4 4 0.1514 0.5392 0.5199 1.0
H H5 4 0.1623 0.5836 0.7781 1.0
H H6 4 0.2084 0.1209 0.7382 1.0
H H7 4 0.2142 0.7435 0.7411 1.0
H H8 4 0.2902 0.0785 0.0434 1.0
C C9 4 0.0086 0.2499 0.2264 1.0
C C10 4 0.0915 0.6051 0.6604 1.0
C C11 4 0.1159 0.0724 0.6341 1.0
C C12 4 0.1278 0.6691 0.7418 1.0
C C13 4 0.1909 0.0396 0.0581 1.0
C C14 4 0.2445 0.5233 0.1102 1.0
C C15 4 0.3614 0.6609 0.0226 1.0
C C16 4 0.3899 0.5628 0.1447 1.0
C C17 4 0.4645 0.6488 0.0897 1.0
Br Br18 4 0.3360 0.2288 0.3983 1.0
Br Br19 4 0.3869 0.7411 0.4275 1.0
Br Br20 4 0.4801 0.5138 0.2459 1.0
N N21 4 0.1281 0.1408 0.7043 1.0
N N22 4 0.2302 0.5863 0.0359 1.0
O O23 4 0.0017 0.5867 0.9124 1.0
O O24 4 0.0288 0.1185 0.8791 1.0
O O25 4 0.2117 0.5281 0.6367 1.0
]
|
[0.29,0.257,0.42,0.362,0.353,0.596,0.416,0.328,0.365,0.353,0.372,0.656,0.522,0.602,0.48,0.604,0.546,0.709,0.782,0.57,1.0,0.719,0.657,0.595,0.587,0.46,0.422,0.405,0.379,0.367,0.339,0.332,0.32,0.301,0.297,0.268,0.266,0.26,0.246,0.245]
|
COD
|
2004865
|
C12H11ClN2OS
|
data_[H44C48S4N8Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.1570]
_cell_length_b [9.8910]
_cell_length_c [9.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12SN2ClO]
_chemical_formula_sum '[H44 C48 S4 N8 Cl4 O4]'
_cell_volume [1247.9486]
_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 0.0202 0.0636 0.8084 1.0
H H1 4 0.0323 0.1183 0.9726 1.0
H H2 4 0.0909 0.0285 0.6135 1.0
H H3 4 0.1280 0.6174 0.1745 1.0
H H4 4 0.1804 0.5391 0.0704 1.0
H H5 4 0.1988 0.1720 0.1349 1.0
H H6 4 0.2935 0.1306 0.0840 1.0
H H7 4 0.2973 0.7362 0.8715 1.0
H H8 4 0.3352 0.1674 0.3737 1.0
H H9 4 0.3946 0.7469 0.1188 1.0
H H10 4 0.4319 0.1563 0.6227 1.0
C C11 4 0.0632 0.1160 0.8912 1.0
C C12 4 0.0715 0.2468 0.3402 1.0
C C13 4 0.1483 0.5292 0.1488 1.0
C C14 4 0.1631 0.0453 0.9465 1.0
C C15 4 0.2304 0.0987 0.0948 1.0
C C16 4 0.2433 0.5249 0.6909 1.0
C C17 4 0.3054 0.5330 0.8472 1.0
C C18 4 0.3243 0.6566 0.9220 1.0
C C19 4 0.3466 0.0835 0.4232 1.0
C C20 4 0.3821 0.6633 0.0688 1.0
C C21 4 0.4046 0.0772 0.5713 1.0
C C22 4 0.4213 0.5458 0.1416 1.0
S S23 4 0.2329 0.0451 0.8116 1.0
N N24 4 0.0778 0.1395 0.3009 1.0
N N25 4 0.1938 0.6268 0.6266 1.0
Cl Cl26 4 0.4944 0.5531 0.3277 1.0
O O27 4 0.1392 0.5916 0.4786 1.0
]
|
[0.43,0.445,0.199,0.336,0.572,0.451,0.794,0.93,0.481,0.466,0.292,0.391,0.537,0.292,0.379,0.334,0.322,0.56,0.896,0.179,1.0,0.675,0.595,0.578,0.472,0.464,0.43,0.373,0.354,0.348,0.323,0.316,0.297,0.275,0.257,0.243,0.229,0.228,0.224,0.215]
|
COD
|
2203378
|
C32H25BrN2O4
|
data_[H92C128Br4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4878]
_cell_length_b [22.4857]
_cell_length_c [14.2422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C32Br(NO2)2]
_chemical_formula_sum '[H92 C128 Br4 N8 O16]'
_cell_volume [2650.9468]
_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 0.0075 0.2179 0.7507 1.0
H H1 4 0.0099 0.1364 0.4510 1.0
H H2 4 0.0496 0.1229 0.9835 1.0
H H3 4 0.0865 0.0433 0.3658 1.0
H H4 4 0.1033 0.0743 0.8672 1.0
H H5 4 0.1443 0.0043 0.5303 1.0
H H6 4 0.1502 0.7317 0.1640 1.0
H H7 4 0.1870 0.6725 0.6600 1.0
H H8 4 0.2043 0.5719 0.4602 1.0
H H9 4 0.2330 0.1265 0.6214 1.0
H H10 4 0.2338 0.1696 0.7677 1.0
H H11 4 0.2519 0.1651 0.1416 1.0
H H12 4 0.2736 0.6865 0.5920 1.0
H H13 4 0.3002 0.7476 0.8951 1.0
H H14 4 0.3321 0.0372 0.8227 1.0
H H15 4 0.4026 0.5308 0.6247 1.0
H H16 4 0.4162 0.2499 0.7186 1.0
H H17 4 0.4174 0.2286 0.6132 1.0
H H18 4 0.4194 0.6515 0.8032 1.0
H H19 4 0.4263 0.5623 0.8633 1.0
H H20 4 0.4656 0.6068 0.0207 1.0
H H21 4 0.4960 0.6471 0.1845 1.0
H H22 4 0.4987 0.1560 0.7698 1.0
C C23 4 0.0072 0.2009 0.6910 1.0
C C24 4 0.0080 0.1519 0.5109 1.0
C C25 4 0.1270 0.7039 0.9089 1.0
C C26 4 0.1278 0.6801 0.9996 1.0
C C27 4 0.1415 0.1721 0.7005 1.0
C C28 4 0.1422 0.1469 0.6126 1.0
C C29 4 0.1565 0.1196 0.9989 1.0
C C30 4 0.1644 0.0138 0.3979 1.0
C C31 4 0.1880 0.0906 0.9291 1.0
C C32 4 0.1970 0.5105 0.9947 1.0
C C33 4 0.2499 0.5067 0.8489 1.0
C C34 4 0.2577 0.7392 0.1727 1.0
C C35 4 0.2744 0.6944 0.6592 1.0
C C36 4 0.2777 0.1454 0.0945 1.0
C C37 4 0.2796 0.6341 0.3147 1.0
C C38 4 0.2863 0.6951 0.0970 1.0
C C39 4 0.3075 0.5567 0.0407 1.0
C C40 4 0.3137 0.5756 0.4822 1.0
C C41 4 0.3314 0.5811 0.1450 1.0
C C42 4 0.3486 0.0844 0.9483 1.0
C C43 4 0.3660 0.5504 0.8954 1.0
C C44 4 0.3671 0.6055 0.4210 1.0
C C45 4 0.3792 0.7235 0.0453 1.0
C C46 4 0.3877 0.6448 0.1769 1.0
C C47 4 0.3911 0.5760 0.9903 1.0
C C48 4 0.4061 0.0547 0.8873 1.0
C C49 4 0.4070 0.6613 0.2879 1.0
C C50 4 0.4339 0.1407 0.1160 1.0
C C51 4 0.4344 0.5506 0.5808 1.0
C C52 4 0.4356 0.6771 0.7544 1.0
C C53 4 0.4694 0.1102 0.0449 1.0
C C54 4 0.4832 0.2343 0.6902 1.0
Br Br55 4 0.2126 0.0282 0.2182 1.0
N N56 4 0.2764 0.7298 0.9390 1.0
N N57 4 0.3787 0.7261 0.2841 1.0
O O58 4 0.1346 0.6406 0.2590 1.0
O O59 4 0.2279 0.1615 0.3612 1.0
O O60 4 0.3054 0.5499 0.2043 1.0
O O61 4 0.4793 0.2384 0.4088 1.0
]
|
[0.28,0.23,0.404,0.439,0.368,0.244,0.607,0.254,0.477,0.114,0.208,0.494,0.126,0.404,0.294,0.43,0.761,0.437,0.29,0.363,1.0,0.855,0.76,0.682,0.567,0.557,0.528,0.517,0.514,0.506,0.476,0.434,0.43,0.376,0.365,0.354,0.347,0.345,0.341,0.337]
|
COD
|
2224638
|
C8H10N2O2
|
data_[H20C16N4O4]
loop_
_atom_type_symbol
_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 [6.3397]
_cell_length_b [4.0590]
_cell_length_c [15.9480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H5C4NO]
_chemical_formula_sum '[H20 C16 N4 O4]'
_cell_volume [405.0876]
_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 0.0059 0.5965 0.8361 1.0
H H1 2 0.0997 0.0250 0.0326 1.0
H H2 2 0.1618 0.0223 0.7133 1.0
H H3 2 0.1780 0.6920 0.4406 1.0
H H4 2 0.1973 0.8907 0.2857 1.0
H H5 2 0.2150 0.3680 0.4932 1.0
H H6 2 0.3069 0.7193 0.7453 1.0
H H7 2 0.3772 0.0413 0.8547 1.0
H H8 2 0.4122 0.7443 0.0239 1.0
H H9 2 0.4330 0.8750 0.5674 1.0
C C10 2 0.1199 0.9836 0.1602 1.0
C C11 2 0.1825 0.9417 0.0814 1.0
C C12 2 0.2063 0.7108 0.6169 1.0
C C13 2 0.2408 0.8607 0.2332 1.0
C C14 2 0.2761 0.8818 0.7004 1.0
C C15 2 0.3696 0.7745 0.0766 1.0
C C16 2 0.4291 0.6909 0.2272 1.0
C C17 2 0.4956 0.6502 0.1491 1.0
N N18 2 0.2795 0.5646 0.4788 1.0
N N19 2 0.3260 0.7420 0.5560 1.0
O O20 2 0.0409 0.5417 0.6087 1.0
O O21 2 0.4621 0.0753 0.6967 1.0
]
|
[0.303,0.274,0.291,0.401,0.216,0.274,0.784,0.573,0.683,0.436,0.637,0.569,0.264,0.53,0.243,0.327,0.878,0.562,0.797,0.5,1.0,0.99,0.577,0.386,0.324,0.296,0.286,0.228,0.212,0.195,0.185,0.184,0.157,0.156,0.151,0.148,0.147,0.13,0.13,0.127]
|
COD
|
2225940
|
C36H34N6O17S2
|
data_[H34C36S2N6O17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3897]
_cell_length_b [10.6455]
_cell_length_c [11.7405]
_cell_angle_alpha [97.8790]
_cell_angle_beta [96.9260]
_cell_angle_gamma [112.0660]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H34C36S2N6O17]
_chemical_formula_sum '[H34 C36 S2 N6 O17]'
_cell_volume [945.5301]
_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 2 0.0321 0.6808 0.0874 1.0
H H1 2 0.0370 0.4241 0.1755 1.0
H H2 2 0.1354 0.5716 0.6862 1.0
H H3 2 0.1517 0.0238 0.1741 1.0
H H4 2 0.1711 0.2782 0.8062 1.0
H H5 2 0.2262 0.7220 0.1476 1.0
H H6 2 0.2430 0.8856 0.5374 1.0
H H7 2 0.2500 0.1883 0.0591 1.0
H H8 2 0.2540 0.7600 0.9510 1.0
H H9 2 0.2562 0.2421 0.6290 1.0
H H10 2 0.2810 0.5590 0.9690 1.0
H H11 2 0.2849 0.5627 0.5668 1.0
H H12 2 0.3380 0.5930 0.8730 1.0
H H13 2 0.3416 0.9162 0.8374 1.0
H H14 2 0.3456 0.1342 0.8894 1.0
H H15 2 0.4582 0.5610 0.4286 1.0
H H16 2 0.4600 0.7300 0.7450 0.5
H H17 2 0.4850 0.1400 0.2450 0.5
C C18 2 0.0145 0.1756 0.5309 1.0
C C19 2 0.0155 0.5444 0.6621 1.0
C C20 2 0.0557 0.4974 0.4556 1.0
C C21 2 0.0871 0.2431 0.7378 1.0
C C22 2 0.0878 0.4531 0.2545 1.0
C C23 2 0.0878 0.7879 0.2549 1.0
C C24 2 0.1337 0.7554 0.1369 1.0
C C25 2 0.1393 0.2235 0.6320 1.0
C C26 2 0.1606 0.8549 0.4683 1.0
C C27 2 0.1911 0.0026 0.1062 1.0
C C28 2 0.1922 0.8739 0.0734 1.0
C C29 2 0.2079 0.8380 0.3604 1.0
C C30 2 0.2338 0.5355 0.4878 1.0
C C31 2 0.2495 0.1008 0.0370 1.0
C C32 2 0.2643 0.4932 0.2884 1.0
C C33 2 0.3046 0.9399 0.9056 1.0
C C34 2 0.3065 0.0690 0.9360 1.0
C C35 2 0.3383 0.5342 0.4051 1.0
S S36 2 0.3997 0.5029 0.1827 1.0
N N37 2 0.0680 0.1562 0.4164 1.0
N N38 2 0.2493 0.8471 0.9741 1.0
N N39 2 0.3961 0.8769 0.3621 1.0
O O40 2 0.0448 0.8916 0.6711 1.0
O O41 2 0.2220 0.1865 0.4157 1.0
O O42 2 0.2700 0.6038 0.9215 1.0
O O43 2 0.2839 0.4243 0.0730 1.0
O O44 2 0.4510 0.7847 0.7040 0.5
O O45 2 0.4564 0.9246 0.2811 1.0
O O46 2 0.4786 0.5564 0.7762 1.0
O O47 2 0.4845 0.8630 0.4465 1.0
O O48 2 0.4867 0.6485 0.1813 1.0
]
|
[0.283,0.339,0.168,0.262,0.483,0.506,0.311,0.582,0.193,0.415,0.587,0.237,0.311,0.582,0.538,0.27,0.407,0.468,0.385,0.891,1.0,0.446,0.392,0.378,0.343,0.238,0.226,0.207,0.194,0.183,0.176,0.145,0.139,0.135,0.135,0.134,0.133,0.13,0.125,0.125]
|
COD
|
2239085
|
C14H11Cl2N5O
|
data_[H44C56N20Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9368]
_cell_length_b [17.2369]
_cell_length_c [10.3805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N5Cl2O]
_chemical_formula_sum '[H44 C56 N20 Cl8 O4]'
_cell_volume [1458.3339]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0262 0.1398 0.5081 1.0
H H1 4 0.1580 0.6107 0.5643 1.0
H H2 4 0.2107 0.7071 0.3848 1.0
H H3 4 0.2783 0.5758 0.1789 1.0
H H4 4 0.3153 0.0136 0.9182 1.0
H H5 4 0.3215 0.6406 0.0937 1.0
H H6 4 0.3389 0.2093 0.5032 1.0
H H7 4 0.3418 0.0380 0.4053 1.0
H H8 4 0.3816 0.5553 0.0925 1.0
H H9 4 0.4318 0.1235 0.6897 1.0
H H10 4 0.4852 0.7067 0.5354 1.0
C C11 4 0.0067 0.1022 0.5638 1.0
C C12 4 0.0392 0.0229 0.7275 1.0
C C13 4 0.0959 0.5236 0.3488 1.0
C C14 4 0.1242 0.5177 0.8656 1.0
C C15 4 0.1616 0.0760 0.2225 1.0
C C16 4 0.2258 0.7085 0.7570 1.0
C C17 4 0.2320 0.0333 0.3434 1.0
C C18 4 0.2828 0.7410 0.3696 1.0
C C19 4 0.2941 0.5868 0.0946 1.0
C C20 4 0.3294 0.6561 0.7313 1.0
C C21 4 0.3454 0.5562 0.5689 1.0
C C22 4 0.4459 0.7408 0.4594 1.0
C C23 4 0.4496 0.2089 0.5640 1.0
C C24 4 0.4949 0.6574 0.8239 1.0
N N25 4 0.0050 0.0725 0.1275 1.0
N N26 4 0.1217 0.0768 0.6815 1.0
N N27 4 0.1433 0.5698 0.9710 1.0
N N28 4 0.2582 0.5186 0.4427 1.0
N N29 4 0.2621 0.6076 0.6133 1.0
Cl Cl30 4 0.0186 0.7108 0.6430 1.0
Cl Cl31 4 0.2818 0.1429 0.1827 1.0
O O32 4 0.4912 0.5421 0.6337 1.0
]
|
[0.309,0.405,0.329,0.292,0.272,0.494,0.648,0.197,0.701,0.253,0.412,0.549,0.229,0.508,0.859,0.166,0.335,0.259,0.354,0.359,1.0,0.669,0.277,0.273,0.242,0.228,0.188,0.168,0.16,0.158,0.151,0.142,0.138,0.135,0.129,0.121,0.118,0.109,0.107,0.1]
|
COD
|
2221389
|
C23H27NO5
|
data_[H108C92N4O20]
loop_
_atom_type_symbol
_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 [6.5604]
_cell_length_b [10.4082]
_cell_length_c [29.1382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H27C23NO5]
_chemical_formula_sum '[H108 C92 N4 O20]'
_cell_volume [1989.6133]
_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 0.0185 0.0841 0.7559 1.0
H H1 4 0.0389 0.9599 0.0578 1.0
H H2 4 0.0434 0.9380 0.8110 1.0
H H3 4 0.0465 0.6109 0.9131 1.0
H H4 4 0.0659 0.6047 0.0330 1.0
H H5 4 0.0718 0.7277 0.8464 1.0
H H6 4 0.0739 0.3051 0.6211 1.0
H H7 4 0.0799 0.3739 0.1754 1.0
H H8 4 0.0918 0.6150 0.3595 1.0
H H9 4 0.0936 0.7324 0.9433 1.0
H H10 4 0.1025 0.3005 0.3245 1.0
H H11 4 0.1113 0.7509 0.0862 1.0
H H12 4 0.1127 0.3968 0.4771 1.0
H H13 4 0.1162 0.7393 0.1784 1.0
H H14 4 0.1178 0.1912 0.4816 1.0
H H15 4 0.1348 0.1409 0.7135 1.0
H H16 4 0.1386 0.9926 0.7228 1.0
H H17 4 0.1464 0.7790 0.6417 1.0
H H18 4 0.1560 0.9234 0.5089 1.0
H H19 4 0.1590 0.5040 0.1133 1.0
H H20 4 0.1656 0.2572 0.9886 1.0
H H21 4 0.1873 0.5078 0.4449 1.0
H H22 4 0.2068 0.9112 0.6198 1.0
H H23 4 0.2151 0.1775 0.2685 1.0
H H24 4 0.2265 0.2175 0.0962 1.0
H H25 4 0.2267 0.5329 0.3262 1.0
H H26 4 0.2493 0.3173 0.8274 1.0
C C27 4 0.0115 0.4504 0.1696 1.0
C C28 4 0.0280 0.2200 0.3243 1.0
C C29 4 0.0316 0.2234 0.4137 1.0
C C30 4 0.0575 0.5249 0.1343 1.0
C C31 4 0.0653 0.1375 0.4571 1.0
C C32 4 0.0656 0.7765 0.8747 1.0
C C33 4 0.0680 0.1469 0.3693 1.0
C C34 4 0.0724 0.6224 0.2517 1.0
C C35 4 0.0902 0.2047 0.9242 1.0
C C36 4 0.0970 0.1370 0.2832 1.0
C C37 4 0.0999 0.4341 0.4471 1.0
C C38 4 0.1050 0.1001 0.8947 1.0
C C39 4 0.1247 0.6899 0.9145 1.0
C C40 4 0.1373 0.0760 0.7369 1.0
C C41 4 0.1480 0.9803 0.8296 1.0
C C42 4 0.1557 0.6129 0.3299 1.0
C C43 4 0.1587 0.9978 0.3005 1.0
C C44 4 0.1676 0.8241 0.6134 1.0
C C45 4 0.1774 0.1904 0.9676 1.0
C C46 4 0.1880 0.9866 0.9098 1.0
C C47 4 0.2050 0.8938 0.8707 1.0
C C48 4 0.2078 0.0256 0.4509 1.0
C C49 4 0.2190 0.9197 0.4804 1.0
N N50 4 0.1584 0.3398 0.4125 1.0
O O51 4 0.0021 0.6249 0.2946 1.0
O O52 4 0.0147 0.3236 0.9124 1.0
O O53 4 0.0670 0.1008 0.8484 1.0
O O54 4 0.1842 0.9087 0.2643 1.0
O O55 4 0.2493 0.6101 0.2424 1.0
]
|
[0.164,0.116,0.177,0.242,0.203,0.281,0.19,0.181,0.204,0.332,0.192,0.303,0.223,0.347,0.383,0.135,0.449,0.154,0.464,0.474,1.0,0.554,0.47,0.366,0.365,0.295,0.262,0.245,0.237,0.224,0.216,0.212,0.209,0.207,0.199,0.197,0.192,0.187,0.174,0.172]
|
COD
|
2242965
|
C53H36Cl6N4NiO4
|
data_[Ni8H288C424N32Cl48O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [15.4185]
_cell_length_b [24.9658]
_cell_length_c [24.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH36C53N4(Cl3O2)2]
_chemical_formula_sum '[Ni8 H288 C424 N32 Cl48 O32]'
_cell_volume [9355.9630]
_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
[
Ni Ni0 4 0.2493 0.2487 0.7688 1.0
Ni Ni1 4 0.2500 0.7448 0.5892 1.0
H H2 4 0.0005 0.6132 0.6028 1.0
H H3 4 0.0116 0.1081 0.7613 1.0
H H4 4 0.0198 0.1165 0.5825 1.0
H H5 4 0.0208 0.1767 0.6060 1.0
H H6 4 0.0209 0.1054 0.2751 1.0
H H7 4 0.0329 0.6527 0.4169 1.0
H H8 4 0.0371 0.6006 0.0750 1.0
H H9 4 0.0590 0.2056 0.0250 1.0
H H10 4 0.0617 0.7145 0.4200 1.0
H H11 4 0.0640 0.0802 0.1270 1.0
H H12 4 0.0649 0.6935 0.7557 1.0
H H13 4 0.0705 0.1984 0.9208 1.0
H H14 4 0.0821 0.0459 0.0398 1.0
H H15 4 0.0874 0.2392 0.0779 1.0
H H16 4 0.0923 0.0599 0.4426 0.5
H H17 4 0.0962 0.0288 0.2031 1.0
H H18 4 0.1037 0.5859 0.2779 1.0
H H19 4 0.1059 0.6301 0.8625 1.0
H H20 4 0.1071 0.7034 0.1839 1.0
H H21 4 0.1107 0.2131 0.3720 1.0
H H22 4 0.1170 0.5422 0.1940 1.0
H H23 4 0.1213 0.0666 0.4207 0.5
H H24 4 0.1259 0.5396 0.3599 1.0
H H25 4 0.1343 0.6197 0.9249 1.0
H H26 4 0.1487 0.1784 0.1554 1.0
H H27 4 0.1501 0.1467 0.5495 1.0
H H28 4 0.1584 0.0582 0.2953 1.0
H H29 4 0.1607 0.7015 0.9817 1.0
H H30 4 0.1683 0.6706 0.3682 1.0
H H31 4 0.1695 0.0401 0.4045 0.5
H H32 4 0.1774 0.5570 0.0933 1.0
H H33 4 0.1788 0.0134 0.4187 0.5
H H34 4 0.2181 0.6745 0.8018 1.0
H H35 4 0.2285 0.1426 0.9829 1.0
H H36 4 0.2293 0.1482 0.1282 1.0
H H37 4 0.2436 0.6742 0.9533 1.0
H H38 4 0.2484 0.6817 0.2105 1.0
H H39 4 0.2492 0.1869 0.4010 1.0
H H40 4 0.2539 0.6797 0.7091 1.0
H H41 4 0.2550 0.1735 0.8939 1.0
H H42 4 0.2627 0.6224 0.4574 1.0
H H43 4 0.2682 0.1569 0.4905 1.0
H H44 4 0.2766 0.1496 0.6274 1.0
H H45 4 0.2779 0.6666 0.3031 1.0
H H46 4 0.3228 0.5468 0.5971 1.0
H H47 4 0.3249 0.6843 0.8692 1.0
H H48 4 0.3292 0.5247 0.3862 1.0
H H49 4 0.3392 0.0531 0.7767 1.0
H H50 4 0.3396 0.1392 0.0470 1.0
H H51 4 0.3505 0.0380 0.8859 1.0
H H52 4 0.3540 0.6449 0.4784 1.0
H H53 4 0.3579 0.1789 0.6549 1.0
H H54 4 0.3729 0.5423 0.7098 1.0
H H55 4 0.3788 0.5330 0.8759 1.0
H H56 4 0.3917 0.5830 0.7951 1.0
H H57 4 0.3951 0.1975 0.8678 1.0
H H58 4 0.3978 0.6953 0.6829 1.0
H H59 4 0.4019 0.0324 0.6773 1.0
H H60 4 0.4092 0.0261 0.5122 1.0
H H61 4 0.4124 0.6972 0.3858 1.0
H H62 4 0.4158 0.2415 0.5744 1.0
H H63 4 0.4265 0.0730 0.5929 1.0
H H64 4 0.4291 0.2096 0.4215 1.0
H H65 4 0.4321 0.7165 0.9237 1.0
H H66 4 0.4359 0.6946 0.2461 1.0
H H67 4 0.4372 0.6510 0.3433 1.0
H H68 4 0.4428 0.1631 0.1042 1.0
H H69 4 0.4455 0.2067 0.5225 1.0
H H70 4 0.4625 0.6554 0.9147 1.0
H H71 4 0.4633 0.5903 0.5753 1.0
H H72 4 0.4767 0.1024 0.7622 1.0
H H73 4 0.4844 0.1080 0.0826 1.0
H H74 4 0.4868 0.1104 0.2725 1.0
H H75 4 0.4994 0.6234 0.0986 1.0
C C76 4 0.0048 0.6893 0.7481 1.0
C C77 4 0.0102 0.1930 0.9150 1.0
C C78 4 0.0103 0.6515 0.9184 1.0
C C79 4 0.0155 0.6898 0.4076 1.0
C C80 4 0.0285 0.6466 0.5969 1.0
C C81 4 0.0370 0.1428 0.7604 1.0
C C82 4 0.0380 0.2151 0.2557 1.0
C C83 4 0.0413 0.7128 0.0738 1.0
C C84 4 0.0480 0.1946 0.4423 1.0
C C85 4 0.0520 0.6992 0.2594 1.0
C C86 4 0.0558 0.7332 0.5825 1.0
C C87 4 0.0583 0.2314 0.7563 1.0
C C88 4 0.0597 0.1743 0.4958 1.0
C C89 4 0.0686 0.2034 0.0652 1.0
C C90 4 0.0711 0.6904 0.3147 1.0
C C91 4 0.0771 0.1210 0.2763 1.0
C C92 4 0.0851 0.0447 0.1224 1.0
C C93 4 0.0911 0.6182 0.0804 1.0
C C94 4 0.0956 0.0245 0.0710 1.0
C C95 4 0.0980 0.1761 0.2674 1.0
C C96 4 0.1045 0.0146 0.1672 1.0
C C97 4 0.1047 0.6453 0.9001 1.0
C C98 4 0.1051 0.6751 0.0800 1.0
C C99 4 0.1185 0.1993 0.4082 1.0
C C100 4 0.1187 0.5490 0.2770 1.0
C C101 4 0.1191 0.6965 0.2216 1.0
C C102 4 0.1203 0.0275 0.4273 1.0
C C103 4 0.1205 0.6564 0.5991 1.0
C C104 4 0.1268 0.5288 0.5636 1.0
C C105 4 0.1272 0.5235 0.2274 1.0
C C106 4 0.1273 0.1553 0.7679 1.0
C C107 4 0.1317 0.5217 0.3256 1.0
C C108 4 0.1366 0.5370 0.6606 1.0
C C109 4 0.1416 0.1603 0.5133 1.0
C C110 4 0.1495 0.5601 0.6093 1.0
C C111 4 0.1512 0.0305 0.7267 1.0
C C112 4 0.1521 0.0952 0.2868 1.0
C C113 4 0.1533 0.0318 0.8239 1.0
C C114 4 0.1556 0.6775 0.3306 1.0
C C115 4 0.1653 0.0596 0.7748 1.0
C C116 4 0.1675 0.5944 0.0898 1.0
C C117 4 0.1809 0.6162 0.6023 1.0
C C118 4 0.1872 0.1777 0.1229 1.0
C C119 4 0.1908 0.1175 0.7733 1.0
C C120 4 0.1996 0.7028 0.9493 1.0
C C121 4 0.2012 0.1844 0.4253 1.0
C C122 4 0.2035 0.6840 0.2371 1.0
C C123 4 0.2117 0.1660 0.4779 1.0
C C124 4 0.2203 0.1333 0.2829 1.0
C C125 4 0.2204 0.6749 0.2919 1.0
C C126 4 0.2309 0.6355 0.0936 1.0
C C127 4 0.2349 0.2282 0.1206 1.0
C C128 4 0.2428 0.7448 0.4470 1.0
C C129 4 0.2692 0.6251 0.5963 1.0
C C130 4 0.2724 0.2301 0.6202 1.0
C C131 4 0.2766 0.6807 0.7913 1.0
C C132 4 0.2767 0.7017 0.4464 1.0
C C133 4 0.2782 0.1301 0.7732 1.0
C C134 4 0.2854 0.1535 0.9728 1.0
C C135 4 0.2976 0.6839 0.7363 1.0
C C136 4 0.3011 0.1713 0.9197 1.0
C C137 4 0.3073 0.1206 0.2837 1.0
C C138 4 0.3108 0.6472 0.4483 1.0
C C139 4 0.3192 0.1788 0.6223 1.0
C C140 4 0.3192 0.6264 0.0983 1.0
C C141 4 0.3319 0.0629 0.2874 1.0
C C142 4 0.3326 0.5841 0.5924 1.0
C C143 4 0.3398 0.6865 0.8314 1.0
C C144 4 0.3439 0.0316 0.2405 1.0
C C145 4 0.3457 0.0907 0.7726 1.0
C C146 4 0.3469 0.0372 0.3374 1.0
C C147 4 0.3503 0.5695 0.0980 1.0
C C148 4 0.3510 0.1515 0.0107 1.0
C C149 4 0.3629 0.5396 0.1457 1.0
C C150 4 0.3660 0.5222 0.7427 1.0
C C151 4 0.3694 0.5167 0.8411 1.0
C C152 4 0.3694 0.5433 0.0486 1.0
C C153 4 0.3714 0.1580 0.2755 1.0
C C154 4 0.3747 0.0022 0.8943 1.0
C C155 4 0.3777 0.5460 0.7932 1.0
C C156 4 0.3800 0.6666 0.0957 1.0
C C157 4 0.3834 0.6933 0.7208 1.0
C C158 4 0.3843 0.1860 0.9044 1.0
C C159 4 0.3925 0.0130 0.6441 1.0
C C160 4 0.3926 0.6642 0.5788 1.0
C C161 4 0.3975 0.0094 0.5465 1.0
C C162 4 0.4003 0.1731 0.7616 1.0
C C163 4 0.4080 0.0367 0.5941 1.0
C C164 4 0.4092 0.6077 0.5809 1.0
C C165 4 0.4204 0.1177 0.7649 1.0
C C166 4 0.4250 0.6956 0.8156 1.0
C C167 4 0.4255 0.6585 0.3826 1.0
C C168 4 0.4346 0.1674 0.9960 1.0
C C169 4 0.4359 0.2056 0.5627 1.0
C C170 4 0.4409 0.2331 0.2604 1.0
C C171 4 0.4433 0.7436 0.0810 1.0
C C172 4 0.4477 0.6996 0.7600 1.0
C C173 4 0.4529 0.1842 0.9424 1.0
C C174 4 0.4578 0.7021 0.5726 1.0
C C175 4 0.4611 0.2133 0.7545 1.0
C C176 4 0.4616 0.1451 0.2698 1.0
C C177 4 0.4715 0.6570 0.0936 1.0
C C178 4 0.4789 0.6934 0.9090 1.0
C C179 4 0.4895 0.2038 0.4167 1.0
C C180 4 0.4936 0.1471 0.0854 1.0
C C181 4 0.4964 0.6908 0.2400 1.0
N N182 4 0.1367 0.7103 0.5911 1.0
N N183 4 0.1400 0.2100 0.7657 1.0
N N184 4 0.1870 0.1841 0.2729 1.0
N N185 4 0.1936 0.6858 0.0885 1.0
N N186 4 0.3067 0.6751 0.5886 1.0
N N187 4 0.3115 0.1811 0.7675 1.0
N N188 4 0.3586 0.2124 0.2697 1.0
N N189 4 0.3624 0.7205 0.0894 1.0
Cl Cl190 4 0.0470 0.5011 0.8832 1.0
Cl Cl191 4 0.0995 0.0165 0.4935 0.5
Cl Cl192 4 0.1372 0.5549 0.4981 1.0
Cl Cl193 4 0.1620 0.5728 0.7191 1.0
Cl Cl194 4 0.1621 0.5047 0.9790 0.5
Cl Cl195 4 0.1634 0.0614 0.6632 1.0
Cl Cl196 4 0.1676 0.0650 0.8860 1.0
Cl Cl197 4 0.3273 0.0601 0.1763 1.0
Cl Cl198 4 0.3357 0.0733 0.3982 1.0
Cl Cl199 4 0.3407 0.5686 0.2089 1.0
Cl Cl200 4 0.3583 0.5788 0.9872 1.0
Cl Cl201 4 0.4005 0.5009 0.4630 1.0
Cl Cl202 4 0.4619 0.5093 0.3525 1.0
O O203 4 0.0024 0.6949 0.3498 1.0
O O204 4 0.0135 0.6717 0.9730 1.0
O O205 4 0.1363 0.1662 0.0756 1.0
O O206 4 0.1505 0.6943 0.9003 1.0
O O207 4 0.3507 0.6293 0.3986 1.0
O O208 4 0.3700 0.1676 0.5745 1.0
O O209 4 0.4925 0.7040 0.8514 1.0
O O210 4 0.4968 0.6698 0.4682 1.0
]
|
[0.175,0.109,0.64,0.408,0.718,0.188,0.503,0.188,0.422,0.178,0.259,0.259,0.524,0.657,0.504,0.088,0.399,0.561,0.538,0.327,1.0,0.975,0.877,0.864,0.844,0.839,0.814,0.806,0.787,0.758,0.758,0.75,0.75,0.736,0.723,0.716,0.641,0.638,0.622,0.611]
|
COD
|
2238443
|
C16H20ClNO2
|
data_[H80C64N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.7380]
_cell_length_b [6.1660]
_cell_length_c [28.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H20C16NClO2]
_chemical_formula_sum '[H80 C64 N4 Cl4 O8]'
_cell_volume [1536.3751]
_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 0.0151 0.0239 0.4462 1.0
H H1 2 0.0315 0.2090 0.1967 1.0
H H2 2 0.0498 0.4314 0.8937 1.0
H H3 2 0.0576 0.2008 0.7879 1.0
H H4 2 0.0911 0.4409 0.5422 1.0
H H5 2 0.0912 0.3021 0.9935 1.0
H H6 2 0.1739 0.0275 0.8757 1.0
H H7 2 0.2194 0.3264 0.5170 1.0
H H8 2 0.2316 0.4068 0.9712 1.0
H H9 2 0.2380 0.1062 0.1579 1.0
H H10 2 0.2399 0.0713 0.4245 1.0
H H11 2 0.2413 0.4623 0.6007 1.0
H H12 2 0.2463 0.0661 0.0315 1.0
H H13 2 0.2527 0.2583 0.7423 1.0
H H14 2 0.3024 0.0055 0.8222 1.0
H H15 2 0.3406 0.1547 0.2825 1.0
H H16 2 0.3753 0.3701 0.5736 1.0
H H17 2 0.3851 0.1641 0.0076 1.0
H H18 2 0.4549 0.3507 0.6999 1.0
H H19 2 0.4686 0.0007 0.3062 1.0
H H20 2 0.4720 0.4409 0.4304 1.0
H H21 2 0.4984 0.4697 0.2986 1.0
H H22 2 0.5305 0.0021 0.1868 1.0
H H23 2 0.5485 0.1295 0.8738 1.0
H H24 2 0.5687 0.4752 0.8498 1.0
H H25 2 0.5714 0.4130 0.6214 1.0
H H26 2 0.6171 0.3459 0.4982 1.0
H H27 2 0.6337 0.3296 0.3229 1.0
H H28 2 0.6392 0.1836 0.2097 1.0
H H29 2 0.6624 0.4591 0.6704 1.0
H H30 2 0.6801 0.0655 0.1641 1.0
H H31 2 0.6864 0.2363 0.9407 1.0
H H32 2 0.7059 0.4176 0.1258 1.0
H H33 2 0.7144 0.1602 0.5717 1.0
H H34 2 0.8298 0.2786 0.3996 1.0
H H35 2 0.8422 0.2453 0.5421 1.0
H H36 2 0.9423 0.3526 0.4432 1.0
H H37 2 0.9438 0.0226 0.8946 1.0
H H38 2 0.9690 0.4452 0.3496 1.0
H H39 2 0.9788 0.1267 0.7388 1.0
C C40 2 0.0076 0.0773 0.4142 1.0
C C41 2 0.0265 0.4269 0.3801 1.0
C C42 2 0.1172 0.2989 0.1976 1.0
C C43 2 0.1183 0.4920 0.2223 1.0
C C44 2 0.1608 0.0860 0.3983 1.0
C C45 2 0.1938 0.3618 0.0003 1.0
C C46 2 0.1942 0.4580 0.5331 1.0
C C47 2 0.2419 0.2367 0.1742 1.0
C C48 2 0.2467 0.3841 0.7243 1.0
C C49 2 0.2787 0.3879 0.3547 1.0
C C50 2 0.2949 0.4789 0.5729 1.0
C C51 2 0.3014 0.1988 0.0260 1.0
C C52 2 0.3701 0.3647 0.1749 1.0
C C53 2 0.3707 0.4430 0.6996 1.0
C C54 2 0.3801 0.0863 0.3114 1.0
C C55 2 0.4252 0.2566 0.3476 1.0
C C56 2 0.4534 0.1904 0.1038 1.0
C C57 2 0.5000 0.1729 0.3944 1.0
C C58 2 0.5056 0.2932 0.1500 1.0
C C59 2 0.5181 0.3049 0.4325 1.0
C C60 2 0.5426 0.4097 0.3278 1.0
C C61 2 0.5624 0.0338 0.8990 1.0
C C62 2 0.5976 0.1195 0.1806 1.0
C C63 2 0.6012 0.2468 0.4738 1.0
C C64 2 0.6227 0.4775 0.1410 1.0
C C65 2 0.6428 0.0986 0.9393 1.0
C C66 2 0.6630 0.0328 0.4789 1.0
C C67 2 0.7586 0.0398 0.0211 1.0
C C68 2 0.8049 0.1175 0.5571 1.0
C C69 2 0.9370 0.2889 0.4121 1.0
C C70 2 0.9713 0.2273 0.7645 1.0
C C71 2 0.9798 0.4508 0.7470 1.0
N N72 2 0.1664 0.3029 0.3766 1.0
N N73 2 0.3621 0.2973 0.0710 1.0
Cl Cl74 2 0.7988 0.1803 0.7893 1.0
Cl Cl75 2 0.9469 0.0349 0.6014 1.0
O O76 2 0.2684 0.4203 0.8411 1.0
O O77 2 0.4889 0.0004 0.0934 1.0
O O78 2 0.8000 0.2310 0.0262 1.0
O O79 2 0.8885 0.4097 0.2521 1.0
]
|
[0.351,0.262,0.385,0.321,0.196,0.365,0.145,0.216,0.385,0.196,0.161,0.126,0.211,0.283,0.52,0.201,0.247,0.226,0.378,0.138,1.0,0.893,0.315,0.313,0.294,0.257,0.226,0.226,0.221,0.217,0.203,0.181,0.161,0.149,0.148,0.146,0.145,0.144,0.141,0.138]
|
COD
|
2221973
|
C18H30Br4Mn2N4O6
|
data_[Mn8H120C72Br16N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4900]
_cell_length_b [21.5100]
_cell_length_c [9.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH15C9Br2N2O3]
_chemical_formula_sum '[Mn8 H120 C72 Br16 N16 O24]'
_cell_volume [2843.9872]
_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
[
Mn Mn0 8 0.1706 0.4302 0.5864 1.0
H H1 8 0.0358 0.4017 0.8865 1.0
H H2 8 0.0394 0.4592 0.9376 1.0
H H3 8 0.0399 0.0828 0.8525 1.0
H H4 8 0.0400 0.1777 0.6190 1.0
H H5 8 0.0560 0.2136 0.8400 1.0
H H6 8 0.0630 0.1353 0.0650 1.0
H H7 8 0.1200 0.2578 0.1164 1.0
H H8 8 0.1262 0.0350 0.0366 1.0
H H9 8 0.1333 0.2150 0.3313 1.0
H H10 8 0.1333 0.3649 0.0905 1.0
H H11 8 0.1351 0.1169 0.8013 1.0
H H12 8 0.1512 0.2797 0.5156 1.0
H H13 8 0.1654 0.1588 0.0122 1.0
H H14 8 0.1754 0.0696 0.1457 1.0
H H15 8 0.2232 0.0622 0.0151 1.0
C C16 8 0.0174 0.1762 0.8230 1.0
C C17 8 0.0796 0.1202 0.8624 1.0
C C18 8 0.1177 0.1251 0.0062 1.0
C C19 8 0.1298 0.2832 0.1923 1.0
C C20 8 0.1366 0.2578 0.3191 1.0
C C21 8 0.1375 0.3468 0.1766 1.0
C C22 8 0.1486 0.2969 0.4286 1.0
C C23 8 0.1512 0.3825 0.2909 1.0
C C24 8 0.1622 0.4530 0.2820 1.0
Br Br25 8 0.1303 0.0693 0.4000 1.0
Br Br26 8 0.1567 0.3462 0.7817 1.0
N N27 8 0.1569 0.3589 0.4166 1.0
N N28 8 0.1654 0.0672 0.0558 1.0
O O29 8 0.0072 0.4349 0.5783 1.0
O O30 8 0.1664 0.4823 0.3924 1.0
O O31 8 0.1669 0.4761 0.1657 1.0
]
|
[0.407,0.625,0.526,0.494,0.585,0.739,0.376,0.942,0.674,0.947,0.998,0.636,0.406,0.524,0.268,0.928,0.84,0.248,0.348,0.713,1.0,0.67,0.628,0.458,0.366,0.338,0.275,0.237,0.234,0.234,0.219,0.217,0.209,0.206,0.202,0.201,0.201,0.196,0.191,0.19]
|
COD
|
2312680
|
C15H15FN4O3
|
data_[H60C60N16O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0919]
_cell_length_b [5.2273]
_cell_length_c [31.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15N4O3F]
_chemical_formula_sum '[H60 C60 N16 O12 F4]'
_cell_volume [1452.4866]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0041 0.1307 0.8265 1.0
H H1 4 0.0247 0.5804 0.1107 1.0
H H2 4 0.0450 0.6128 0.8603 1.0
H H3 4 0.0542 0.0690 0.2442 1.0
H H4 4 0.0810 0.5220 0.4490 1.0
H H5 4 0.1061 0.6260 0.0251 1.0
H H6 4 0.2147 0.2300 0.6766 1.0
H H7 4 0.2595 0.5062 0.8270 1.0
H H8 4 0.2694 0.5037 0.1517 1.0
H H9 4 0.3114 0.6896 0.5740 1.0
H H10 4 0.3165 0.7300 0.9385 1.0
H H11 4 0.3859 0.5690 0.4729 1.0
H H12 4 0.4152 0.1905 0.7499 1.0
H H13 4 0.4583 0.7221 0.3612 1.0
H H14 4 0.4664 0.6177 0.6764 1.0
C C15 4 0.0427 0.0827 0.6271 1.0
C C16 4 0.0513 0.2031 0.0959 1.0
C C17 4 0.0717 0.6826 0.6986 1.0
C C18 4 0.1703 0.6191 0.1999 1.0
C C19 4 0.1859 0.0584 0.6640 1.0
C C20 4 0.2105 0.1643 0.5064 1.0
C C21 4 0.2186 0.6904 0.7675 1.0
C C22 4 0.2646 0.6090 0.2440 1.0
C C23 4 0.2902 0.6434 0.8115 1.0
C C24 4 0.3217 0.6600 0.0581 1.0
C C25 4 0.3834 0.0532 0.7651 1.0
C C26 4 0.4074 0.6948 0.3314 1.0
C C27 4 0.4533 0.0089 0.8088 1.0
C C28 4 0.4570 0.5469 0.0632 1.0
C C29 4 0.4701 0.1788 0.5392 1.0
N N30 4 0.0983 0.5677 0.7394 1.0
N N31 4 0.1990 0.5537 0.0295 1.0
N N32 4 0.3474 0.2223 0.0111 1.0
N N33 4 0.3961 0.7084 0.4558 1.0
O O34 4 0.0814 0.6587 0.4320 1.0
O O35 4 0.0918 0.2468 0.9811 1.0
O O36 4 0.1646 0.0841 0.0961 1.0
F F37 4 0.4156 0.1413 0.4093 1.0
]
|
[0.41,0.295,0.369,0.274,0.241,0.43,0.24,0.255,0.425,0.295,0.728,0.82,0.608,0.229,0.666,0.403,0.396,0.349,0.399,0.24,1.0,0.882,0.847,0.798,0.637,0.591,0.507,0.444,0.431,0.396,0.394,0.371,0.355,0.33,0.318,0.307,0.283,0.27,0.269,0.263]
|
COD
|
2202815
|
C23H27NO4S
|
data_[H54C46S2N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4120]
_cell_length_b [10.9310]
_cell_length_c [11.9890]
_cell_angle_alpha [83.7300]
_cell_angle_beta [81.3000]
_cell_angle_gamma [80.3200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H27C23SNO4]
_chemical_formula_sum '[H54 C46 S2 N2 O8]'
_cell_volume [1070.2299]
_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 0.0073 0.8901 0.6654 1.0
H H1 2 0.0355 0.9305 0.8468 1.0
H H2 2 0.0890 0.2037 0.9693 1.0
H H3 2 0.0949 0.2405 0.7763 1.0
H H4 2 0.0950 0.4867 0.3159 1.0
H H5 2 0.1034 0.7278 0.8253 1.0
H H6 2 0.1185 0.7973 0.3082 1.0
H H7 2 0.1345 0.9294 0.5626 1.0
H H8 2 0.1731 0.5464 0.1285 1.0
H H9 2 0.1883 0.5794 0.5362 1.0
H H10 2 0.2186 0.9468 0.8428 1.0
H H11 2 0.2749 0.5001 0.9414 1.0
H H12 2 0.2832 0.7289 0.8442 1.0
H H13 2 0.2953 0.3609 0.9138 1.0
H H14 2 0.3022 0.1369 0.2637 1.0
H H15 2 0.3333 0.4219 0.6993 1.0
H H16 2 0.3344 0.8434 0.6613 1.0
H H17 2 0.3439 0.9094 0.0032 1.0
H H18 2 0.3779 0.1976 0.0757 1.0
H H19 2 0.3929 0.1638 0.6556 1.0
H H20 2 0.4278 0.4362 0.5766 1.0
H H21 2 0.4423 0.5895 0.7457 1.0
H H22 2 0.4445 0.4149 0.9420 1.0
H H23 2 0.4720 0.3944 0.3790 1.0
H H24 2 0.4758 0.6026 0.3197 1.0
H H25 2 0.4809 0.0298 0.6295 1.0
H H26 2 0.4876 0.8557 0.4570 1.0
C C27 2 0.0023 0.1882 0.9359 1.0
C C28 2 0.0063 0.2106 0.8201 1.0
C C29 2 0.1024 0.8599 0.6136 1.0
C C30 2 0.1206 0.8113 0.2301 1.0
C C31 2 0.1281 0.8570 0.9959 1.0
C C32 2 0.1404 0.8901 0.8667 1.0
C C33 2 0.1524 0.4283 0.2679 1.0
C C34 2 0.1845 0.6537 0.5683 1.0
C C35 2 0.1909 0.3067 0.3085 1.0
C C36 2 0.1915 0.7768 0.8109 1.0
C C37 2 0.1991 0.4636 0.1558 1.0
C C38 2 0.2421 0.7972 0.6786 1.0
C C39 2 0.2536 0.8549 0.1626 1.0
C C40 2 0.2557 0.8786 0.0469 1.0
C C41 2 0.2760 0.2197 0.2362 1.0
C C42 2 0.2843 0.3781 0.0830 1.0
C C43 2 0.2874 0.6698 0.6366 1.0
C C44 2 0.3215 0.2561 0.1241 1.0
C C45 2 0.3288 0.4171 0.9587 1.0
C C46 2 0.3966 0.8794 0.2107 1.0
C C47 2 0.4290 0.4472 0.6548 1.0
C C48 2 0.4317 0.5812 0.6675 1.0
C C49 2 0.4917 0.1165 0.6219 1.0
S S50 2 0.1218 0.2571 0.4491 1.0
N N51 2 0.0675 0.7606 0.5488 1.0
O O52 2 0.1197 0.3552 0.5186 1.0
O O53 2 0.2109 0.1375 0.4753 1.0
O O54 2 0.3748 0.8662 0.3218 1.0
O O55 2 0.4847 0.0913 0.8430 1.0
]
|
[0.244,0.234,0.195,0.232,0.183,0.498,0.308,0.218,0.276,0.235,0.328,0.293,0.239,0.296,0.197,0.361,0.26,0.406,0.377,0.129,1.0,0.657,0.32,0.276,0.239,0.238,0.222,0.221,0.205,0.193,0.188,0.144,0.127,0.123,0.116,0.114,0.112,0.11,0.104,0.1]
|
COD
|
2215866
|
C15H17N3O2S
|
data_[H136C120S8N24O16]
loop_
_atom_type_symbol
_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 [16.2970]
_cell_length_b [8.9962]
_cell_length_c [20.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C15SN3O2]
_chemical_formula_sum '[H136 C120 S8 N24 O16]'
_cell_volume [2939.2781]
_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 0.0043 0.2245 0.5518 1.0
H H1 8 0.0144 0.3389 0.6563 1.0
H H2 8 0.0297 0.3461 0.4193 1.0
H H3 8 0.0580 0.3177 0.3106 1.0
H H4 8 0.0688 0.0049 0.0429 1.0
H H5 8 0.0874 0.2265 0.7506 1.0
H H6 8 0.0980 0.0405 0.8216 1.0
H H7 8 0.1000 0.4725 0.9887 1.0
H H8 8 0.1143 0.0100 0.9331 1.0
H H9 8 0.1585 0.4650 0.2729 1.0
H H10 8 0.1593 0.1429 0.4576 1.0
H H11 8 0.1940 0.4236 0.6529 1.0
H H12 8 0.1950 0.3148 0.9496 1.0
H H13 8 0.1987 0.3493 0.5820 1.0
H H14 8 0.2094 0.0105 0.9686 1.0
H H15 8 0.2386 0.2660 0.6492 1.0
H H16 8 0.2432 0.3320 0.7897 1.0
C C17 8 0.0340 0.1776 0.5903 1.0
C C18 8 0.0401 0.2452 0.6524 1.0
C C19 8 0.0696 0.4081 0.4036 1.0
C C20 8 0.0717 0.0414 0.5853 1.0
C C21 8 0.0831 0.1773 0.7088 1.0
C C22 8 0.0868 0.3907 0.3392 1.0
C C23 8 0.1110 0.4835 0.9445 1.0
C C24 8 0.1138 0.0279 0.1420 1.0
C C25 8 0.1205 0.0376 0.7057 1.0
C C26 8 0.1457 0.4792 0.3165 1.0
C C27 8 0.1477 0.0126 0.3185 1.0
C C28 8 0.1669 0.0447 0.4386 1.0
C C29 8 0.1683 0.3911 0.9217 1.0
C C30 8 0.1864 0.4107 0.8577 1.0
C C31 8 0.2281 0.3631 0.6276 1.0
S S32 8 0.1597 0.2030 0.1332 1.0
N N33 8 0.1679 0.0336 0.2600 1.0
N N34 8 0.1933 0.0620 0.3742 1.0
N N35 8 0.2425 0.3128 0.8312 1.0
O O36 8 0.1239 0.3102 0.1721 1.0
O O37 8 0.1572 0.2299 0.0634 1.0
]
|
[0.196,0.513,0.46,0.348,0.444,0.74,0.278,0.465,0.457,0.918,0.828,0.26,0.811,0.365,0.609,0.548,0.554,0.947,0.596,0.516,1.0,0.745,0.706,0.474,0.457,0.399,0.366,0.303,0.282,0.276,0.265,0.261,0.246,0.24,0.227,0.212,0.211,0.2,0.196,0.191]
|
COD
|
2016455
|
C13H24O
|
data_[H96C52O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0192]
_cell_length_b [6.0581]
_cell_length_c [16.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H24C13O]
_chemical_formula_sum '[H96 C52 O4]'
_cell_volume [1251.8144]
_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 0.0129 0.5851 0.9253 1.0
H H1 4 0.0129 0.0860 0.7466 1.0
H H2 4 0.0268 0.2081 0.1311 1.0
H H3 4 0.0571 0.7284 0.6110 1.0
H H4 4 0.0956 0.1952 0.5730 1.0
H H5 4 0.1423 0.0559 0.9189 1.0
H H6 4 0.1498 0.6845 0.6903 1.0
H H7 4 0.1612 0.2166 0.3792 1.0
H H8 4 0.1729 0.7025 0.1103 1.0
H H9 4 0.1782 0.2462 0.7616 1.0
H H10 4 0.2101 0.6467 0.3123 1.0
H H11 4 0.2110 0.2375 0.9749 1.0
H H12 4 0.2409 0.2034 0.1384 1.0
H H13 4 0.2835 0.7075 0.4634 1.0
H H14 4 0.3088 0.5225 0.1062 1.0
H H15 4 0.3281 0.1797 0.2241 1.0
H H16 4 0.3444 0.1282 0.3615 1.0
H H17 4 0.3534 0.5263 0.5189 1.0
H H18 4 0.3865 0.1729 0.4582 1.0
H H19 4 0.3876 0.7452 0.8269 1.0
H H20 4 0.3977 0.6587 0.4525 1.0
H H21 4 0.4096 0.1265 0.6419 1.0
H H22 4 0.4359 0.2012 0.8931 1.0
H H23 4 0.4476 0.7056 0.2149 1.0
C C24 4 0.0483 0.1590 0.6079 1.0
C C25 4 0.1045 0.0086 0.6791 1.0
C C26 4 0.1228 0.7158 0.1446 1.0
C C27 4 0.1923 0.1728 0.9197 1.0
C C28 4 0.2044 0.1201 0.7351 1.0
C C29 4 0.2613 0.5307 0.3086 1.0
C C30 4 0.2819 0.2177 0.6869 1.0
C C31 4 0.2907 0.0792 0.8977 1.0
C C32 4 0.3354 0.5944 0.4643 1.0
C C33 4 0.3506 0.0505 0.6560 1.0
C C34 4 0.3539 0.6492 0.2884 1.0
C C35 4 0.3719 0.2385 0.4032 1.0
C C36 4 0.3916 0.6174 0.2214 1.0
O O37 4 0.0317 0.5342 0.2319 1.0
]
|
[0.324,0.527,0.986,0.365,0.69,0.702,0.708,0.279,0.693,0.437,0.797,0.916,0.986,0.534,0.58,0.271,0.549,0.474,0.679,0.536,1.0,0.877,0.831,0.794,0.702,0.693,0.664,0.649,0.605,0.577,0.575,0.562,0.557,0.545,0.545,0.528,0.525,0.523,0.519,0.5]
|
COD
|
2210847
|
C15H8ClFO2
|
data_[H32C60Cl4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4621]
_cell_length_b [12.1011]
_cell_length_c [13.2757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8C15ClO2F]
_chemical_formula_sum '[H32 C60 Cl4 O8 F4]'
_cell_volume [1198.7906]
_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 0.0086 0.1698 0.8141 1.0
H H1 4 0.0097 0.2832 0.0690 1.0
H H2 4 0.0140 0.8686 0.2775 1.0
H H3 4 0.0255 0.1248 0.6448 1.0
H H4 4 0.0262 0.3625 0.4121 1.0
H H5 4 0.1275 0.1066 0.0562 1.0
H H6 4 0.1927 0.4737 0.7511 1.0
H H7 4 0.2135 0.0133 0.1991 1.0
C C8 4 0.0314 0.2971 0.2188 1.0
C C9 4 0.0465 0.2462 0.1268 1.0
C C10 4 0.0485 0.2211 0.7671 1.0
C C11 4 0.0586 0.1953 0.6656 1.0
C C12 4 0.0718 0.2914 0.4053 1.0
C C13 4 0.0838 0.2428 0.3068 1.0
C C14 4 0.0997 0.3253 0.7955 1.0
C C15 4 0.1160 0.1399 0.1190 1.0
C C16 4 0.1164 0.2711 0.5934 1.0
C C17 4 0.1247 0.2368 0.4868 1.0
C C18 4 0.1515 0.1344 0.2985 1.0
C C19 4 0.1589 0.4038 0.7289 1.0
C C20 4 0.1669 0.3760 0.6274 1.0
C C21 4 0.1676 0.0845 0.2042 1.0
C C22 4 0.2066 0.0750 0.3889 1.0
Cl Cl23 4 0.2498 0.5241 0.0467 1.0
O O24 4 0.1911 0.1294 0.4797 1.0
O O25 4 0.2359 0.0179 0.8918 1.0
F F26 4 0.0931 0.3533 0.8941 1.0
]
|
[0.312,0.179,0.287,0.503,0.503,0.315,0.315,0.304,0.287,0.287,0.601,0.412,0.412,0.22,0.163,0.11,0.321,0.321,0.411,0.411,1.0,0.421,0.376,0.365,0.363,0.361,0.358,0.352,0.288,0.285,0.244,0.218,0.218,0.213,0.21,0.204,0.203,0.202,0.196,0.191]
|
COD
|
2218744
|
C11H14ClNO3S
|
data_[H28C22S2N2Cl2O6]
loop_
_atom_type_symbol
_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 [6.0340]
_cell_length_b [10.6950]
_cell_length_c [11.1340]
_cell_angle_alpha [67.1300]
_cell_angle_beta [79.7600]
_cell_angle_gamma [88.4600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C11SNClO3]
_chemical_formula_sum '[H28 C22 S2 N2 Cl2 O6]'
_cell_volume [650.7825]
_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 0.0535 0.2945 0.9346 1.0
H H1 2 0.0538 0.1382 0.9667 1.0
H H2 2 0.0842 0.2892 0.1968 1.0
H H3 2 0.0845 0.3889 0.5615 1.0
H H4 2 0.0903 0.6232 0.8861 1.0
H H5 2 0.1730 0.7282 0.7408 1.0
H H6 2 0.2252 0.2043 0.0179 1.0
H H7 2 0.2315 0.5244 0.6509 1.0
H H8 2 0.2751 0.7350 0.2496 1.0
H H9 2 0.2910 0.9450 0.6300 1.0
H H10 2 0.3474 0.8908 0.9344 1.0
H H11 2 0.3583 0.7348 0.9661 1.0
H H12 2 0.4159 0.8674 0.3442 1.0
H H13 2 0.4390 0.8405 0.8209 1.0
C C14 2 0.0583 0.9591 0.7704 1.0
C C15 2 0.0658 0.7104 0.8210 1.0
C C16 2 0.0751 0.2068 0.9997 1.0
C C17 2 0.0948 0.8197 0.8733 1.0
C C18 2 0.2137 0.3650 0.5986 1.0
C C19 2 0.3008 0.4452 0.6522 1.0
C C20 2 0.3219 0.2479 0.6007 1.0
C C21 2 0.3316 0.8216 0.9012 1.0
C C22 2 0.4020 0.7101 0.2887 1.0
C C23 2 0.4871 0.7892 0.3441 1.0
C C24 2 0.4906 0.4074 0.7075 1.0
S S25 2 0.2165 0.1467 0.5288 1.0
N N26 2 0.1921 0.9925 0.6461 1.0
Cl Cl27 2 0.3975 0.4924 0.2250 1.0
O O28 2 0.0027 0.1924 0.4981 1.0
O O29 2 0.0693 0.9603 0.2074 1.0
O O30 2 0.3885 0.1368 0.4262 1.0
]
|
[0.252,0.209,0.19,0.365,0.325,0.259,0.332,0.224,0.323,0.522,0.219,0.331,0.29,0.25,0.302,0.279,0.503,0.444,0.339,0.323,1.0,0.701,0.686,0.636,0.635,0.492,0.489,0.447,0.408,0.4,0.367,0.362,0.357,0.355,0.349,0.324,0.299,0.242,0.241,0.225]
|
COD
|
2239816
|
C16H17N3OS
|
data_[H68C64S4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.0467]
_cell_length_b [4.8824]
_cell_length_c [23.0403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16SN3O]
_chemical_formula_sum '[H68 C64 S4 N12 O4]'
_cell_volume [1478.7258]
_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 0.0126 0.7330 0.5422 1.0
H H1 4 0.0466 0.0081 0.2745 1.0
H H2 4 0.0492 0.1556 0.1477 1.0
H H3 4 0.0650 0.5066 0.4723 1.0
H H4 4 0.0999 0.1743 0.1048 1.0
H H5 4 0.1480 0.7420 0.7026 1.0
H H6 4 0.1707 0.0367 0.5112 1.0
H H7 4 0.1775 0.7118 0.3523 1.0
H H8 4 0.2426 0.7290 0.4728 1.0
H H9 4 0.2966 0.1241 0.3614 1.0
H H10 4 0.3490 0.5760 0.2250 1.0
H H11 4 0.3579 0.1217 0.0505 1.0
H H12 4 0.3721 0.2213 0.9904 1.0
H H13 4 0.4128 0.0199 0.6341 1.0
H H14 4 0.4147 0.6996 0.9373 1.0
H H15 4 0.4412 0.5211 0.5431 1.0
H H16 4 0.4685 0.1933 0.7892 1.0
C C17 4 0.0135 0.1207 0.9357 1.0
C C18 4 0.0649 0.1915 0.4126 1.0
C C19 4 0.0716 0.0115 0.3231 1.0
C C20 4 0.0739 0.0462 0.1243 1.0
C C21 4 0.1454 0.0261 0.4625 1.0
C C22 4 0.1503 0.6643 0.8692 1.0
C C23 4 0.1880 0.6550 0.9398 1.0
C C24 4 0.2389 0.6903 0.6787 1.0
C C25 4 0.2887 0.0479 0.7709 1.0
C C26 4 0.3558 0.0957 0.3622 1.0
C C27 4 0.3699 0.2492 0.3175 1.0
C C28 4 0.4073 0.1520 0.0390 1.0
C C29 4 0.4263 0.5965 0.9075 1.0
C C30 4 0.4574 0.2046 0.3193 1.0
C C31 4 0.4718 0.5099 0.1347 1.0
C C32 4 0.4852 0.1422 0.5896 1.0
S S33 4 0.2735 0.5453 0.6296 1.0
N N34 4 0.0286 0.1874 0.3440 1.0
N N35 4 0.1561 0.6337 0.6762 1.0
N N36 4 0.3029 0.6102 0.2278 1.0
O O37 4 0.2134 0.0226 0.7720 1.0
]
|
[0.638,0.269,0.462,0.345,0.635,0.209,0.227,0.631,0.423,0.448,0.93,0.448,0.269,0.792,0.6,0.697,0.305,0.418,0.423,0.646,1.0,0.924,0.89,0.692,0.535,0.522,0.498,0.443,0.414,0.393,0.377,0.376,0.355,0.323,0.275,0.275,0.258,0.243,0.24,0.208]
|
COD
|
2204420
|
C18H20Cl2N2O6
|
data_[H40C36N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2120]
_cell_length_b [7.3490]
_cell_length_c [15.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9NClO3]
_chemical_formula_sum '[H40 C36 N4 Cl4 O12]'
_cell_volume [1007.2910]
_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 0.0081 0.7237 0.6703 1.0
H H1 4 0.0212 0.7470 0.9114 1.0
H H2 4 0.0820 0.1830 0.9700 1.0
H H3 4 0.2020 0.1880 0.1870 1.0
H H4 4 0.2090 0.2400 0.7710 1.0
H H5 4 0.2167 0.6190 0.8507 1.0
H H6 4 0.2322 0.6347 0.2001 1.0
H H7 4 0.2935 0.0427 0.4072 1.0
H H8 4 0.3516 0.5472 0.0838 1.0
H H9 4 0.3692 0.6487 0.9105 1.0
C C10 4 0.0573 0.7402 0.1235 1.0
C C11 4 0.0661 0.7227 0.9698 1.0
C C12 4 0.1900 0.6568 0.1410 1.0
C C13 4 0.2008 0.6392 0.9836 1.0
C C14 4 0.2613 0.6055 0.0716 1.0
C C15 4 0.2769 0.5863 0.9060 1.0
C C16 4 0.3701 0.0501 0.0380 1.0
C C17 4 0.3751 0.0575 0.9362 1.0
C C18 4 0.4939 0.5108 0.5946 1.0
N N19 4 0.0011 0.2305 0.9611 1.0
Cl Cl20 4 0.4875 0.5221 0.7091 1.0
O O21 4 0.1530 0.2181 0.2220 1.0
O O22 4 0.2529 0.1000 0.0629 1.0
O O23 4 0.2596 0.1047 0.8881 1.0
]
|
[0.255,0.272,0.43,0.551,0.272,0.384,0.521,0.43,0.3,0.425,0.381,0.492,0.502,0.132,0.521,0.188,0.19,0.392,0.327,0.19,1.0,0.744,0.514,0.374,0.332,0.327,0.289,0.265,0.248,0.238,0.186,0.177,0.176,0.167,0.165,0.16,0.157,0.151,0.146,0.141]
|
COD
|
2218825
|
C11H12BrCuN3OS
|
data_[Cu4H48C44S4Br4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9520]
_cell_length_b [19.6600]
_cell_length_c [13.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C11SBrN3O]
_chemical_formula_sum '[Cu4 H48 C44 S4 Br4 N12 O4]'
_cell_volume [1483.9638]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2733 0.7076 0.5464 1.0
H H1 4 0.0119 0.7088 0.1650 1.0
H H2 4 0.1143 0.1889 0.8003 1.0
H H3 4 0.1456 0.5657 0.2816 1.0
H H4 4 0.1519 0.6625 0.7557 1.0
H H5 4 0.1557 0.5121 0.7845 1.0
H H6 4 0.1796 0.7240 0.2824 1.0
H H7 4 0.2168 0.1047 0.9227 1.0
H H8 4 0.3520 0.6438 0.1248 1.0
H H9 4 0.3889 0.1724 0.3126 1.0
H H10 4 0.4089 0.0291 0.0592 1.0
H H11 4 0.4481 0.6474 0.2482 1.0
H H12 4 0.4659 0.7393 0.7304 1.0
C C13 4 0.0341 0.5596 0.3140 1.0
C C14 4 0.0473 0.6902 0.6982 1.0
C C15 4 0.0536 0.5994 0.4054 1.0
C C16 4 0.1053 0.1183 0.9520 1.0
C C17 4 0.1180 0.0860 0.0492 1.0
C C18 4 0.1365 0.7388 0.2099 1.0
C C19 4 0.1456 0.0131 0.2253 1.0
C C20 4 0.2981 0.0376 0.0913 1.0
C C21 4 0.3120 0.0028 0.1792 1.0
C C22 4 0.3524 0.2304 0.5378 1.0
C C23 4 0.4485 0.6695 0.1855 1.0
S S24 4 0.1558 0.2062 0.5863 1.0
Br Br25 4 0.4435 0.0641 0.7600 1.0
N N26 4 0.0449 0.6635 0.5963 1.0
N N27 4 0.3505 0.7366 0.1796 1.0
N N28 4 0.4925 0.2461 0.4998 1.0
O O29 4 0.2308 0.6410 0.4412 1.0
]
|
[0.359,0.173,0.348,0.334,0.185,0.381,0.266,0.302,0.518,0.2,0.377,0.551,0.236,0.353,0.543,0.69,0.713,0.824,0.488,0.474,1.0,0.62,0.536,0.344,0.312,0.267,0.264,0.264,0.26,0.231,0.221,0.219,0.187,0.169,0.168,0.165,0.163,0.157,0.15,0.146]
|
COD
|
2022178
|
C13H9Cl2N3O2
|
data_[H36C52N12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1138]
_cell_length_b [12.6827]
_cell_length_c [15.5209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13N3(ClO)2]
_chemical_formula_sum '[H36 C52 N12 Cl8 O8]'
_cell_volume [1344.6704]
_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 0.0944 0.1574 0.1982 1.0
H H1 4 0.0967 0.0009 0.1287 1.0
H H2 4 0.2445 0.6547 0.0528 1.0
H H3 4 0.2883 0.6622 0.8150 1.0
H H4 4 0.3137 0.0663 0.8786 1.0
H H5 4 0.3388 0.5688 0.1892 1.0
H H6 4 0.3445 0.1917 0.5460 1.0
H H7 4 0.3615 0.6615 0.3197 1.0
H H8 4 0.3821 0.1314 0.0230 1.0
C C9 4 0.1714 0.5312 0.6810 1.0
C C10 4 0.2175 0.7013 0.6036 1.0
C C11 4 0.2207 0.1850 0.3277 1.0
C C12 4 0.2275 0.6424 0.6806 1.0
C C13 4 0.2444 0.2062 0.8168 1.0
C C14 4 0.2546 0.1497 0.4162 1.0
C C15 4 0.2559 0.6916 0.1058 1.0
C C16 4 0.2812 0.6978 0.7619 1.0
C C17 4 0.3015 0.1380 0.8884 1.0
C C18 4 0.3107 0.6405 0.1868 1.0
C C19 4 0.3174 0.2177 0.4878 1.0
C C20 4 0.3236 0.6961 0.2647 1.0
C C21 4 0.3403 0.1766 0.9742 1.0
N N22 4 0.1589 0.1215 0.2521 1.0
N N23 4 0.1710 0.6514 0.5146 1.0
N N24 4 0.2266 0.0210 0.2539 1.0
Cl Cl25 4 0.1956 0.1550 0.7094 1.0
Cl Cl26 4 0.2042 0.0209 0.4395 1.0
O O27 4 0.1005 0.7057 0.4489 1.0
O O28 4 0.2109 0.5586 0.5096 1.0
]
|
[0.577,0.527,0.564,0.455,0.36,0.503,0.308,0.478,0.402,0.234,0.289,0.439,0.57,0.273,0.283,0.907,0.373,0.481,0.34,0.856,1.0,0.92,0.789,0.745,0.705,0.679,0.669,0.643,0.522,0.518,0.488,0.452,0.443,0.442,0.406,0.384,0.381,0.367,0.358,0.349]
|
COD
|
2228701
|
C9H9ClFN3S
|
data_[H36C36S4N12Cl4F4]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8226]
_cell_length_b [8.2415]
_cell_length_c [18.4582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9SN3ClF]
_chemical_formula_sum '[H36 C36 S4 N12 Cl4 F4]'
_cell_volume [1101.4398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0232 0.0362 0.1832 1.0
H H1 4 0.0772 0.6080 0.2648 1.0
H H2 4 0.1667 0.1345 0.1157 1.0
H H3 4 0.1861 0.0020 0.8368 1.0
H H4 4 0.2180 0.6070 0.1105 1.0
H H5 4 0.3099 0.6403 0.0059 1.0
H H6 4 0.3176 0.7389 0.2808 1.0
H H7 4 0.3338 0.0951 0.3594 1.0
H H8 4 0.4436 0.1827 0.3210 1.0
C C9 4 0.0288 0.2142 0.4425 1.0
C C10 4 0.0818 0.7442 0.4343 1.0
C C11 4 0.0893 0.1874 0.0707 1.0
C C12 4 0.0913 0.5788 0.3171 1.0
C C13 4 0.1410 0.6578 0.0648 1.0
C C14 4 0.1438 0.7247 0.3681 1.0
C C15 4 0.1441 0.2103 0.0080 1.0
C C16 4 0.1952 0.6787 0.0023 1.0
C C17 4 0.4050 0.5388 0.7923 1.0
S S18 4 0.4857 0.0448 0.7704 1.0
N N19 4 0.2476 0.6603 0.8621 1.0
N N20 4 0.3229 0.6723 0.8060 1.0
N N21 4 0.3927 0.0950 0.3284 1.0
Cl Cl22 4 0.3579 0.1446 0.0137 1.0
F F23 4 0.0826 0.1943 0.3814 1.0
]
|
[0.269,0.175,0.279,0.266,0.271,0.296,0.49,0.239,0.445,0.524,0.374,0.403,0.432,0.273,0.642,0.482,0.54,0.308,0.451,0.527,1.0,0.906,0.613,0.581,0.482,0.282,0.241,0.218,0.2,0.195,0.175,0.173,0.172,0.169,0.166,0.166,0.165,0.155,0.149,0.142]
|
COD
|
2202415
|
C14H30NiO22S2
|
data_[Ni1H30C14S2O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5380]
_cell_length_b [7.2199]
_cell_length_c [14.5340]
_cell_angle_alpha [92.9310]
_cell_angle_beta [96.4940]
_cell_angle_gamma [102.7270]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH30C14(SO11)2]
_chemical_formula_sum '[Ni1 H30 C14 S2 O22]'
_cell_volume [662.8588]
_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 0.0000 1.0
H H1 2 0.0860 0.4630 0.1960 1.0
H H2 2 0.0930 0.6580 0.2035 1.0
H H3 2 0.0996 0.1669 0.6491 1.0
H H4 2 0.1152 0.6383 0.5645 1.0
H H5 2 0.1660 0.9030 0.8533 1.0
H H6 2 0.1687 0.1125 0.4380 1.0
H H7 2 0.1970 0.6260 0.0600 1.0
H H8 2 0.2440 0.4770 0.8470 1.0
H H9 2 0.2500 0.7470 0.9883 1.0
H H10 2 0.2570 0.1650 0.9787 1.0
H H11 2 0.2790 0.2130 0.0760 1.0
H H12 2 0.2825 0.6084 0.3590 1.0
H H13 2 0.3278 0.7622 0.7010 1.0
H H14 2 0.3900 0.9720 0.8780 1.0
H H15 2 0.4110 0.4050 0.8169 1.0
C C16 2 0.2590 0.6870 0.5638 1.0
C C17 2 0.3124 0.1629 0.4378 1.0
C C18 2 0.3442 0.6835 0.4805 1.0
C C19 2 0.3473 0.2389 0.6086 1.0
C C20 2 0.3856 0.7618 0.6454 1.0
C C21 2 0.3984 0.1628 0.3557 1.0
C C22 2 0.4391 0.2378 0.5205 1.0
S S23 2 0.2302 0.0750 0.2513 1.0
O O24 2 0.0476 0.5520 0.1646 1.0
O O25 2 0.0942 0.2087 0.2342 1.0
O O26 2 0.1033 0.8900 0.2681 1.0
O O27 2 0.1434 0.1633 0.5985 1.0
O O28 2 0.2152 0.6019 0.4035 1.0
O O29 2 0.2652 0.9492 0.9013 1.0
O O30 2 0.2735 0.2637 0.0206 1.0
O O31 2 0.2996 0.6688 0.0265 1.0
O O32 2 0.3624 0.0621 0.1798 1.0
O O33 2 0.3811 0.4778 0.8619 1.0
O O34 2 0.4502 0.3030 0.6838 1.0
]
|
[0.285,0.297,0.332,0.242,0.204,0.466,0.501,0.284,0.37,0.596,0.452,0.575,0.289,0.562,0.581,0.596,0.472,0.468,0.391,0.313,1.0,0.93,0.597,0.556,0.544,0.501,0.486,0.484,0.43,0.394,0.371,0.364,0.352,0.347,0.318,0.306,0.305,0.299,0.299,0.288]
|
COD
|
2236606
|
C22H21N5O2S
|
data_[H42C44S2N10O4]
loop_
_atom_type_symbol
_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 [7.9384]
_cell_length_b [11.1512]
_cell_length_c [13.0325]
_cell_angle_alpha [113.4810]
_cell_angle_beta [90.9420]
_cell_angle_gamma [107.3590]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C22SN5O2]
_chemical_formula_sum '[H42 C44 S2 N10 O4]'
_cell_volume [997.8062]
_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 0.0239 0.3614 0.5906 1.0
H H1 2 0.0410 0.1853 0.1863 1.0
H H2 2 0.0768 0.8820 0.9361 1.0
H H3 2 0.0822 0.1734 0.7926 1.0
H H4 2 0.1321 0.0312 0.3317 1.0
H H5 2 0.1373 0.3665 0.0853 1.0
H H6 2 0.1394 0.4835 0.4431 1.0
H H7 2 0.1585 0.9192 0.8368 1.0
H H8 2 0.1904 0.7752 0.5916 1.0
H H9 2 0.2060 0.7700 0.1370 1.0
H H10 2 0.2366 0.3053 0.4432 1.0
H H11 2 0.2896 0.6229 0.3569 1.0
H H12 2 0.3460 0.8720 0.1030 1.0
H H13 2 0.3530 0.5040 0.0440 1.0
H H14 2 0.3550 0.1652 0.5111 1.0
H H15 2 0.3670 0.0770 0.0450 1.0
H H16 2 0.4040 0.9788 0.7147 1.0
H H17 2 0.4700 0.4189 0.7354 1.0
H H18 2 0.4780 0.1140 0.1520 1.0
H H19 2 0.4838 0.2675 0.3582 1.0
H H20 2 0.4885 0.1748 0.6744 1.0
C C21 2 0.0100 0.7186 0.3944 1.0
C C22 2 0.0238 0.1686 0.7262 1.0
C C23 2 0.0654 0.2859 0.7022 1.0
C C24 2 0.0785 0.6020 0.8322 1.0
C C25 2 0.0798 0.8459 0.8544 1.0
C C26 2 0.0800 0.4335 0.1182 1.0
C C27 2 0.1020 0.9522 0.3479 1.0
C C28 2 0.1399 0.8437 0.4728 1.0
C C29 2 0.1488 0.7264 0.8188 1.0
C C30 2 0.1886 0.9619 0.4487 1.0
C C31 2 0.1928 0.5291 0.7873 1.0
C C32 2 0.2230 0.8533 0.5742 1.0
C C33 2 0.2392 0.4676 0.4078 1.0
C C34 2 0.2974 0.3621 0.4079 1.0
C C35 2 0.3209 0.0856 0.5265 1.0
C C36 2 0.3280 0.5495 0.3558 1.0
C C37 2 0.3494 0.9740 0.6471 1.0
C C38 2 0.3835 0.6963 0.0676 1.0
C C39 2 0.3998 0.0916 0.6233 1.0
C C40 2 0.4434 0.3391 0.3570 1.0
C C41 2 0.4695 0.5788 0.6959 1.0
C C42 2 0.4721 0.5262 0.3021 1.0
S S43 2 0.4231 0.2782 0.9853 1.0
N N44 2 0.1454 0.5536 0.1175 1.0
N N45 2 0.2933 0.7292 0.7688 1.0
N N46 2 0.3012 0.5733 0.0712 1.0
N N47 2 0.3021 0.7910 0.1066 1.0
N N48 2 0.3199 0.6053 0.7483 1.0
O O49 2 0.1937 0.4058 0.7833 1.0
O O50 2 0.3788 0.0529 0.1058 1.0
]
|
[0.302,0.265,0.302,0.294,0.573,0.275,0.244,0.624,0.379,0.29,0.571,0.185,0.473,0.447,0.304,0.604,0.264,0.364,0.208,0.193,1.0,0.909,0.813,0.376,0.293,0.277,0.24,0.185,0.165,0.15,0.147,0.146,0.14,0.139,0.136,0.135,0.132,0.131,0.127,0.127]
|
COD
|
2221619
|
C23H28N6O4Zn
|
data_[Zn4H112C92N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.5480]
_cell_length_b [11.7590]
_cell_length_c [18.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [ZnH28C23(N3O2)2]
_chemical_formula_sum '[Zn4 H112 C92 N24 O16]'
_cell_volume [2540.6675]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3121 0.1254 0.5037 1.0
H H1 4 0.0436 0.4993 0.9649 1.0
H H2 4 0.0553 0.4084 0.2306 1.0
H H3 4 0.0631 0.1362 0.1828 0.339
H H4 4 0.0927 0.3070 0.9515 1.0
H H5 4 0.0930 0.2797 0.5181 1.0
H H6 4 0.1022 0.1544 0.0835 0.661
H H7 4 0.1029 0.1772 0.1077 0.339
H H8 4 0.1362 0.1304 0.7913 1.0
H H9 4 0.1455 0.0515 0.1848 0.661
H H10 4 0.1636 0.4782 0.5038 1.0
H H11 4 0.1738 0.2885 0.7213 1.0
H H12 4 0.1768 0.4759 0.1355 1.0
H H13 4 0.1837 0.1955 0.1756 0.339
H H14 4 0.1846 0.3842 0.9152 1.0
H H15 4 0.2080 0.0100 0.1879 0.339
H H16 4 0.2128 0.3297 0.9902 1.0
H H17 4 0.2192 0.1158 0.0509 0.661
H H18 4 0.2203 0.1948 0.1184 0.661
H H19 4 0.2450 0.1933 0.3381 1.0
H H20 4 0.2519 0.0460 0.1144 0.339
H H21 4 0.2629 0.0134 0.1526 0.661
H H22 4 0.2804 0.2940 0.2883 1.0
H H23 4 0.3723 0.1287 0.2541 1.0
H H24 4 0.3754 0.1556 0.6717 1.0
H H25 4 0.3879 0.3696 0.5480 1.0
H H26 4 0.4181 0.4452 0.3477 1.0
H H27 4 0.4301 0.1169 0.3306 1.0
H H28 4 0.4317 0.2535 0.0974 1.0
H H29 4 0.4319 0.1816 0.9030 1.0
H H30 4 0.4601 0.4832 0.9678 1.0
H H31 4 0.4653 0.2175 0.2808 1.0
H H32 4 0.4702 0.3396 0.8351 1.0
H H33 4 0.4816 0.4259 0.1622 1.0
C C34 4 0.0378 0.4101 0.1818 1.0
C C35 4 0.0509 0.4366 0.0669 1.0
C C36 4 0.0867 0.2192 0.5497 1.0
C C37 4 0.1028 0.4657 0.9961 1.0
C C38 4 0.1249 0.0670 0.6079 1.0
C C39 4 0.1283 0.1454 0.1528 0.339
C C40 4 0.1528 0.3621 0.9599 1.0
C C41 4 0.1810 0.1331 0.0944 0.661
C C42 4 0.1830 0.0329 0.1407 1.0
C C43 4 0.2034 0.1723 0.8001 1.0
C C44 4 0.2258 0.2678 0.7579 1.0
C C45 4 0.2545 0.0340 0.8977 1.0
C C46 4 0.2797 0.1396 0.8544 1.0
C C47 4 0.3089 0.2417 0.3248 1.0
C C48 4 0.3255 0.3317 0.7707 1.0
C C49 4 0.3515 0.3084 0.3896 1.0
C C50 4 0.3515 0.4310 0.7235 1.0
C C51 4 0.3797 0.2032 0.8667 1.0
C C52 4 0.3857 0.3665 0.4983 1.0
C C53 4 0.4025 0.1698 0.2949 1.0
C C54 4 0.4029 0.2980 0.8259 1.0
C C55 4 0.4250 0.4485 0.4545 1.0
C C56 4 0.4387 0.1249 0.6490 1.0
C C57 4 0.4975 0.2984 0.0934 1.0
N N58 4 0.0232 0.1051 0.6303 1.0
N N59 4 0.1080 0.4487 0.1293 1.0
N N60 4 0.1653 0.1349 0.5592 1.0
N N61 4 0.3423 0.2780 0.4580 1.0
N N62 4 0.4022 0.4097 0.3863 1.0
N N63 4 0.4459 0.1080 0.5769 1.0
O O64 4 0.1668 0.0221 0.3862 1.0
O O65 4 0.3054 0.4345 0.6625 1.0
O O66 4 0.3327 0.0107 0.9463 1.0
O O67 4 0.4207 0.4948 0.2476 1.0
]
|
[0.374,0.375,0.264,0.264,0.291,0.24,0.24,0.285,0.26,0.26,0.396,0.394,0.247,0.244,0.198,0.198,0.503,0.32,0.314,0.503,1.0,0.972,0.79,0.773,0.553,0.552,0.55,0.546,0.453,0.451,0.427,0.408,0.375,0.369,0.368,0.361,0.358,0.356,0.35,0.349]
|
COD
|
2020711
|
F7H12HfN3
|
data_[Hf4H47.9904N12F27.9936]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.3964]
_cell_length_b [9.3964]
_cell_length_c [9.3964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Hf4H47.9904N12F27.9936]
_chemical_formula_sum '[Hf4 H47.9904 N12 F27.9936]'
_cell_volume [829.6301]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
H H1 96 0.0186 0.0186 0.4070 0.125
H H2 96 0.1872 0.1872 0.2038 0.2499
H H3 32 0.0555 0.0555 0.4445 0.125
H H4 32 0.2038 0.2038 0.2038 0.25
N N5 32 0.2412 0.2412 0.2588 0.25
N N6 4 0.0000 0.0000 0.5000 1.0
F F7 96 0.0000 0.0637 0.2067 0.0833
F F8 96 0.0000 0.1290 0.1891 0.0833
F F9 24 0.0000 0.0000 0.2089 0.5
]
|
[0.425,0.181,0.298,0.56,0.614,0.526,0.478,0.655,0.351,0.694,0.769,0.655,0.645,0.56,0.723,0.465,0.796,0.841,0.911,0.805,1.0,0.749,0.631,0.458,0.456,0.455,0.375,0.366,0.316,0.313,0.292,0.286,0.281,0.253,0.24,0.235,0.233,0.213,0.187,0.186]
|
COD
|
2237040
|
C24H25ClN2
|
data_[H100C96N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1858]
_cell_length_b [9.8577]
_cell_length_c [29.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C24N2Cl]
_chemical_formula_sum '[H100 C96 N8 Cl4]'
_cell_volume [2062.8047]
_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 0.0091 0.5289 0.3525 0.166
H H1 4 0.0124 0.7380 0.1791 1.0
H H2 4 0.0361 0.6209 0.8664 1.0
H H3 4 0.0776 0.6360 0.6054 1.0
H H4 4 0.0920 0.1246 0.8271 1.0
H H5 4 0.1055 0.0867 0.1926 0.834
H H6 4 0.1119 0.0739 0.1965 0.166
H H7 4 0.1185 0.1201 0.1164 0.834
H H8 4 0.1250 0.7036 0.4363 1.0
H H9 4 0.1804 0.0159 0.0488 1.0
H H10 4 0.2091 0.0245 0.6814 1.0
H H11 4 0.2095 0.1747 0.1256 0.166
H H12 4 0.2210 0.0458 0.7617 1.0
H H13 4 0.2311 0.0698 0.5688 1.0
H H14 4 0.2400 0.6302 0.9897 1.0
H H15 4 0.2428 0.2009 0.0032 1.0
H H16 4 0.2604 0.7361 0.2554 1.0
H H17 4 0.2699 0.7424 0.8354 1.0
H H18 4 0.3137 0.0738 0.3506 1.0
H H19 4 0.3256 0.5368 0.4130 1.0
H H20 4 0.3284 0.1688 0.1356 0.834
H H21 4 0.3360 0.5906 0.5480 1.0
H H22 4 0.3561 0.0325 0.2445 0.834
H H23 4 0.3798 0.1735 0.2211 0.834
H H24 4 0.4065 0.1731 0.1984 0.166
H H25 4 0.4453 0.1337 0.4796 1.0
H H26 4 0.4645 0.6009 0.8952 1.0
H H27 4 0.4681 0.2193 0.8431 1.0
H H28 4 0.4822 0.6780 0.3444 0.166
H H29 4 0.4873 0.0463 0.2057 0.834
H H30 4 0.4976 0.0407 0.1815 0.166
C C31 4 0.0183 0.6681 0.6878 1.0
C C32 4 0.0205 0.6567 0.7391 1.0
C C33 4 0.0314 0.6305 0.8337 1.0
C C34 4 0.1081 0.0315 0.1670 0.166
C C35 4 0.1125 0.0734 0.6944 1.0
C C36 4 0.1196 0.0859 0.7420 1.0
C C37 4 0.1636 0.7144 0.7680 1.0
C C38 4 0.1697 0.7016 0.8155 1.0
C C39 4 0.1973 0.6323 0.6239 1.0
C C40 4 0.2014 0.6245 0.0921 1.0
C C41 4 0.2097 0.0449 0.1804 0.834
C C42 4 0.2377 0.0968 0.1328 0.834
C C43 4 0.2548 0.7032 0.4487 1.0
C C44 4 0.2578 0.0937 0.1408 0.166
C C45 4 0.2879 0.7309 0.1174 1.0
C C46 4 0.2929 0.5016 0.0870 1.0
C C47 4 0.3064 0.5055 0.5614 1.0
C C48 4 0.3224 0.6988 0.9804 1.0
C C49 4 0.3724 0.2009 0.0158 1.0
C C50 4 0.3731 0.0772 0.2162 0.834
C C51 4 0.3739 0.6045 0.4348 1.0
C C52 4 0.4362 0.1242 0.1719 0.166
C C53 4 0.4379 0.1029 0.0478 1.0
C C54 4 0.4386 0.0868 0.3656 1.0
C C55 4 0.4692 0.7094 0.1388 1.0
C C56 4 0.4719 0.0164 0.6081 1.0
C C57 4 0.4925 0.2006 0.5018 1.0
N N58 4 0.1847 0.6060 0.6725 1.0
N N59 4 0.3151 0.5208 0.6111 1.0
Cl Cl60 4 0.0286 0.1389 0.4344 1.0
]
|
[0.29,0.224,0.307,0.279,0.419,0.434,0.207,0.226,0.232,0.493,0.243,0.556,0.248,0.337,0.248,0.493,0.253,0.177,0.429,0.38,1.0,0.97,0.674,0.62,0.482,0.438,0.431,0.418,0.408,0.408,0.398,0.397,0.394,0.38,0.378,0.367,0.355,0.355,0.327,0.285]
|
COD
|
2210478
|
C26H25N3O5S
|
data_[H50C52S2N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7930]
_cell_length_b [9.8310]
_cell_length_c [13.6270]
_cell_angle_alpha [79.7050]
_cell_angle_beta [77.5240]
_cell_angle_gamma [74.5600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C26SN3O5]
_chemical_formula_sum '[H50 C52 S2 N6 O10]'
_cell_volume [1224.4481]
_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 0.0024 0.3487 0.8655 1.0
H H1 2 0.0468 0.8368 0.3887 1.0
H H2 2 0.0781 0.1604 0.0686 1.0
H H3 2 0.0966 0.8275 0.1601 1.0
H H4 2 0.1165 0.5043 0.4304 1.0
H H5 2 0.1180 0.0302 0.0076 1.0
H H6 2 0.1180 0.5005 0.0172 1.0
H H7 2 0.1289 0.2282 0.6685 1.0
H H8 2 0.1463 0.4693 0.3188 1.0
H H9 2 0.1494 0.3460 0.4095 1.0
H H10 2 0.1788 0.9448 0.4648 1.0
H H11 2 0.1824 0.2448 0.1946 1.0
H H12 2 0.2061 0.1478 0.9764 1.0
H H13 2 0.2518 0.9299 0.3517 1.0
H H14 2 0.2800 0.0440 0.4069 1.0
H H15 2 0.2895 0.2912 0.0990 1.0
H H16 2 0.2930 0.8202 0.7672 1.0
H H17 2 0.3298 0.1700 0.7679 1.0
H H18 2 0.3380 0.2475 0.2049 1.0
H H19 2 0.3437 0.5163 0.9313 1.0
H H20 2 0.3542 0.2791 0.5018 1.0
H H21 2 0.3574 0.5664 0.2560 1.0
H H22 2 0.4024 0.4496 0.7519 1.0
H H23 2 0.4044 0.7395 0.5041 1.0
H H24 2 0.4429 0.6950 0.9529 1.0
C C25 2 0.0136 0.9530 0.6578 1.0
C C26 2 0.0201 0.0942 0.6436 1.0
C C27 2 0.0872 0.6603 0.0978 1.0
C C28 2 0.1206 0.8517 0.7027 1.0
C C29 2 0.1266 0.1327 0.6776 1.0
C C30 2 0.1465 0.7653 0.1134 1.0
C C31 2 0.1558 0.0955 0.0324 1.0
C C32 2 0.1594 0.5697 0.0288 1.0
C C33 2 0.1711 0.4371 0.3849 1.0
C C34 2 0.2098 0.9957 0.4004 1.0
C C35 2 0.2248 0.8897 0.7364 1.0
C C36 2 0.2296 0.0328 0.7249 1.0
C C37 2 0.2798 0.7777 0.0596 1.0
C C38 2 0.2814 0.2288 0.1617 1.0
C C39 2 0.2932 0.5807 0.9765 1.0
C C40 2 0.3291 0.4240 0.3787 1.0
C C41 2 0.3343 0.0788 0.1409 1.0
C C42 2 0.3369 0.0743 0.7659 1.0
C C43 2 0.3535 0.6860 0.9902 1.0
C C44 2 0.3799 0.5961 0.6288 1.0
C C45 2 0.4031 0.3336 0.4504 1.0
C C46 2 0.4051 0.5042 0.3044 1.0
C C47 2 0.4510 0.5046 0.7007 1.0
C C48 2 0.4523 0.6778 0.5526 1.0
C C49 2 0.4610 0.9857 0.1560 1.0
C C50 2 0.4708 0.8578 0.1143 1.0
S S51 2 0.1971 0.6078 0.6333 1.0
N N52 2 0.2549 0.0164 0.1004 1.0
N N53 2 0.3437 0.8848 0.0751 1.0
N N54 2 0.4399 0.9802 0.7989 1.0
O O55 2 0.0895 0.0970 0.3675 1.0
O O56 2 0.1145 0.7068 0.7200 1.0
O O57 2 0.1586 0.6788 0.5390 1.0
O O58 2 0.1639 0.4752 0.6750 1.0
O O59 2 0.4362 0.2551 0.8893 1.0
]
|
[0.265,0.287,0.193,0.288,0.284,0.242,0.365,0.167,0.136,0.44,0.224,0.333,0.302,0.14,0.133,0.273,0.198,0.521,0.232,0.211,1.0,0.735,0.588,0.502,0.444,0.426,0.39,0.317,0.282,0.276,0.275,0.265,0.262,0.208,0.196,0.196,0.188,0.184,0.167,0.158]
|
COD
|
2238301
|
C27H27NO5
|
data_[H54C54N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8890]
_cell_length_b [8.6620]
_cell_length_c [16.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H27C27NO5]
_chemical_formula_sum '[H54 C54 N2 O10]'
_cell_volume [1110.5037]
_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 0.0107 0.2228 0.9215 1.0
H H1 2 0.0414 0.9709 0.5915 1.0
H H2 2 0.0418 0.1631 0.7035 1.0
H H3 2 0.0513 0.3692 0.2575 1.0
H H4 2 0.0802 0.8829 0.9549 1.0
H H5 2 0.1307 0.2985 0.3488 1.0
H H6 2 0.1524 0.7248 0.6386 1.0
H H7 2 0.1690 0.6930 0.4964 1.0
H H8 2 0.1929 0.0660 0.7561 1.0
H H9 2 0.1962 0.5413 0.1257 1.0
H H10 2 0.2032 0.3841 0.7197 1.0
H H11 2 0.2318 0.7956 0.7300 1.0
H H12 2 0.2636 0.5922 0.3827 1.0
H H13 2 0.2840 0.2550 0.5440 1.0
H H14 2 0.3145 0.0444 0.9881 1.0
H H15 2 0.3450 0.7812 0.5246 1.0
H H16 2 0.3495 0.4804 0.6265 1.0
H H17 2 0.3626 0.0451 0.4031 1.0
H H18 2 0.3666 0.5779 0.8632 1.0
H H19 2 0.3710 0.3053 0.7707 1.0
H H20 2 0.3753 0.0126 0.6226 1.0
H H21 2 0.3940 0.5460 0.4642 1.0
H H22 2 0.3975 0.2417 0.1032 1.0
H H23 2 0.4025 0.4493 0.2792 1.0
H H24 2 0.4270 0.4803 0.0445 1.0
H H25 2 0.4620 0.5205 0.7137 1.0
H H26 2 0.4735 0.0151 0.7746 1.0
C C27 2 0.0330 0.3468 0.3122 1.0
C C28 2 0.0464 0.6142 0.8869 1.0
C C29 2 0.0595 0.8749 0.1705 1.0
C C30 2 0.0693 0.7405 0.1273 1.0
C C31 2 0.0748 0.9568 0.6513 1.0
C C32 2 0.1400 0.0976 0.7005 1.0
C C33 2 0.1424 0.8011 0.6801 1.0
C C34 2 0.1804 0.8975 0.2422 1.0
C C35 2 0.1856 0.8834 0.4268 1.0
C C36 2 0.1857 0.8539 0.9430 1.0
C C37 2 0.1948 0.6324 0.1552 1.0
C C38 2 0.2002 0.7137 0.9061 1.0
C C39 2 0.2608 0.7459 0.4768 1.0
C C40 2 0.2991 0.9580 0.3733 1.0
C C41 2 0.3093 0.7929 0.2671 1.0
C C42 2 0.3093 0.3310 0.7155 1.0
C C43 2 0.3202 0.6565 0.2267 1.0
C C44 2 0.3254 0.9509 0.9622 1.0
C C45 2 0.3485 0.6322 0.4289 1.0
C C46 2 0.3556 0.6722 0.8883 1.0
C C47 2 0.4182 0.1033 0.6559 1.0
C C48 2 0.4194 0.4364 0.6763 1.0
C C49 2 0.4273 0.8498 0.3447 1.0
C C50 2 0.4584 0.5425 0.2655 1.0
C C51 2 0.4796 0.9124 0.9439 1.0
C C52 2 0.4931 0.7075 0.3980 1.0
C C53 2 0.4963 0.7707 0.9079 1.0
N N54 2 0.2654 0.1880 0.6679 1.0
O O55 2 0.0454 0.9322 0.4280 1.0
O O56 2 0.0794 0.4753 0.8555 1.0
O O57 2 0.0930 0.1447 0.1012 1.0
O O58 2 0.1840 0.0154 0.2976 1.0
O O59 2 0.3797 0.2516 0.5302 1.0
]
|
[0.249,0.166,0.166,0.305,0.225,0.269,0.269,0.225,0.269,0.269,0.171,0.171,0.129,0.129,0.502,0.477,0.502,0.315,0.193,0.172,1.0,0.647,0.633,0.583,0.547,0.544,0.541,0.526,0.526,0.517,0.366,0.365,0.347,0.343,0.33,0.325,0.314,0.312,0.31,0.304]
|
COD
|
2205022
|
C10H10O4
|
data_[H20C20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7400]
_cell_length_b [5.6749]
_cell_length_c [11.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5O2]
_chemical_formula_sum '[H20 C20 O8]'
_cell_volume [495.0598]
_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 0.0582 0.1556 0.4076 1.0
H H1 4 0.1962 0.2306 0.6019 1.0
H H2 4 0.2739 0.7174 0.4228 1.0
H H3 4 0.4295 0.6123 0.9121 1.0
H H4 4 0.4505 0.6155 0.3963 1.0
C C5 4 0.0348 0.2061 0.9452 1.0
C C6 4 0.0820 0.5446 0.6133 1.0
C C7 4 0.1174 0.1611 0.0606 1.0
C C8 4 0.3010 0.7308 0.7539 1.0
C C9 4 0.3697 0.7454 0.3825 1.0
O O10 4 0.1608 0.5839 0.7322 1.0
O O11 4 0.3569 0.6780 0.1761 1.0
]
|
[0.393,0.295,0.374,0.247,0.217,0.243,0.391,0.26,0.504,0.569,0.546,0.731,0.173,0.538,0.295,0.601,0.385,0.34,0.395,0.535,1.0,0.756,0.656,0.556,0.535,0.477,0.475,0.305,0.281,0.224,0.207,0.202,0.2,0.184,0.18,0.16,0.156,0.154,0.154,0.15]
|
COD
|
2205677
|
C6H14N2O5
|
data_[H56C24N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0324]
_cell_length_b [5.6200]
_cell_length_c [16.4317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C6N2O5]
_chemical_formula_sum '[H56 C24 N8 O20]'
_cell_volume [980.3607]
_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 0.0128 0.6947 0.3569 1.0
H H1 4 0.0987 0.5190 0.3958 1.0
H H2 4 0.1073 0.7441 0.9294 1.0
H H3 4 0.1593 0.5827 0.8176 1.0
H H4 4 0.1597 0.6333 0.1429 1.0
H H5 4 0.3229 0.7041 0.9395 1.0
H H6 4 0.3267 0.5286 0.3994 1.0
H H7 4 0.3308 0.0770 0.2831 1.0
H H8 4 0.3931 0.2468 0.1261 1.0
H H9 4 0.3971 0.6815 0.2892 1.0
H H10 4 0.4073 0.1276 0.3768 1.0
H H11 4 0.4417 0.2097 0.5461 1.0
H H12 4 0.4553 0.0383 0.0885 1.0
H H13 4 0.4782 0.0899 0.3071 1.0
C C14 4 0.1430 0.6012 0.2517 1.0
C C15 4 0.1772 0.7413 0.3331 1.0
C C16 4 0.3129 0.6977 0.3847 1.0
C C17 4 0.4070 0.0423 0.3261 1.0
C C18 4 0.4143 0.7234 0.8443 1.0
C C19 4 0.4570 0.2065 0.0988 1.0
N N20 4 0.0919 0.6680 0.3841 1.0
N N21 4 0.1402 0.1578 0.5104 1.0
O O22 4 0.0950 0.0926 0.7455 1.0
O O23 4 0.1337 0.1747 0.0563 1.0
O O24 4 0.1402 0.1867 0.4353 1.0
O O25 4 0.1464 0.5547 0.0375 1.0
O O26 4 0.1734 0.7161 0.1908 1.0
]
|
[0.739,0.419,0.791,0.185,0.601,0.396,0.525,0.298,0.632,0.351,0.764,0.306,0.752,0.414,0.352,0.211,0.764,0.812,0.291,0.985,1.0,0.382,0.34,0.313,0.287,0.272,0.217,0.207,0.189,0.169,0.168,0.129,0.127,0.126,0.121,0.12,0.118,0.117,0.109,0.109]
|
COD
|
1552920
|
C22H22O5
|
data_[H88C88O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9461]
_cell_length_b [12.1510]
_cell_length_c [16.8171]
_cell_angle_alpha [105.0060]
_cell_angle_beta [94.2200]
_cell_angle_gamma [104.9260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C22O5]
_chemical_formula_sum '[H88 C88 O20]'
_cell_volume [1875.3380]
_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 0.0080 0.1868 0.5073 0.88
H H1 2 0.0098 0.0430 0.3884 0.12
H H2 2 0.0151 0.6820 0.0263 1.0
H H3 2 0.0363 0.0066 0.9393 1.0
H H4 2 0.0385 0.1856 0.5170 0.12
H H5 2 0.0389 0.5544 0.4582 1.0
H H6 2 0.0476 0.5739 0.9601 1.0
H H7 2 0.0483 0.3093 0.1085 1.0
H H8 2 0.0542 0.8851 0.5879 0.88
H H9 2 0.0675 0.6014 0.2299 1.0
H H10 2 0.0705 0.2364 0.4342 0.88
H H11 2 0.0727 0.1591 0.7514 1.0
H H12 2 0.0823 0.8039 0.9378 1.0
H H13 2 0.0847 0.3742 0.2705 1.0
H H14 2 0.0913 0.2457 0.4462 0.12
H H15 2 0.0995 0.0251 0.4681 0.88
H H16 2 0.1068 0.6930 0.8710 1.0
H H17 2 0.1134 0.0229 0.4572 0.12
H H18 2 0.1190 0.9105 0.7359 1.0
H H19 2 0.1406 0.1942 0.2422 1.0
H H20 2 0.1555 0.0679 0.3910 0.88
H H21 2 0.1707 0.8702 0.2668 1.0
H H22 2 0.1756 0.4276 0.7920 1.0
H H23 2 0.1763 0.0838 0.3890 0.12
H H24 2 0.1801 0.7342 0.6879 1.0
H H25 2 0.2035 0.4740 0.5642 1.0
H H26 2 0.2055 0.0197 0.0779 1.0
H H27 2 0.2810 0.7194 0.2961 1.0
H H28 2 0.2835 0.2582 0.8258 1.0
H H29 2 0.3020 0.9603 0.6086 1.0
H H30 2 0.3070 0.5959 0.2488 1.0
H H31 2 0.3096 0.9563 0.1807 1.0
H H32 2 0.3100 0.1478 0.7597 1.0
H H33 2 0.3110 0.4656 0.6897 1.0
H H34 2 0.3136 0.4351 0.1141 1.0
H H35 2 0.3494 0.1833 0.3079 1.0
H H36 2 0.3683 0.7021 0.7610 1.0
H H37 2 0.3789 0.3931 0.1872 1.0
H H38 2 0.4066 0.0243 0.3620 1.0
H H39 2 0.4080 0.5867 0.8721 1.0
H H40 2 0.4126 0.9900 0.5467 1.0
H H41 2 0.4364 0.0237 0.9297 1.0
H H42 2 0.4430 0.4627 0.8398 1.0
H H43 2 0.4482 0.5337 0.4324 1.0
H H44 2 0.4738 0.5321 0.9371 1.0
H H45 2 0.4774 0.9281 0.3127 1.0
H H46 2 0.4840 0.9413 0.6989 1.0
H H47 2 0.4948 0.8461 0.8823 1.0
H H48 2 0.4993 0.6478 0.5949 1.0
C C49 2 0.0043 0.4417 0.5928 1.0
C C50 2 0.0053 0.9669 0.1021 1.0
C C51 2 0.0129 0.5861 0.2720 1.0
C C52 2 0.0167 0.1232 0.7864 1.0
C C53 2 0.0312 0.1644 0.4508 0.88
C C54 2 0.0517 0.7171 0.9149 1.0
C C55 2 0.0738 0.6615 0.9828 1.0
C C56 2 0.0775 0.5811 0.3466 1.0
C C57 2 0.0792 0.0880 0.8486 1.0
C C58 2 0.1283 0.8942 0.2243 1.0
C C59 2 0.1318 0.4312 0.7410 1.0
C C60 2 0.1376 0.0958 0.4489 0.88
C C61 2 0.1486 0.4588 0.6061 1.0
C C62 2 0.1492 0.9832 0.1125 1.0
C C63 2 0.1703 0.3705 0.2973 1.0
C C64 2 0.1960 0.8980 0.7657 1.0
C C65 2 0.2032 0.2633 0.2807 1.0
C C66 2 0.2111 0.9461 0.1736 1.0
C C67 2 0.2122 0.4537 0.6804 1.0
C C68 2 0.2320 0.7929 0.7371 1.0
C C69 2 0.2340 0.5932 0.3626 1.0
C C70 2 0.2369 0.1035 0.8642 1.0
C C71 2 0.2602 0.6708 0.0811 1.0
C C72 2 0.2621 0.4728 0.3529 1.0
C C73 2 0.2716 0.9851 0.8375 1.0
C C74 2 0.2737 0.1794 0.5829 0.88
C C75 2 0.2903 0.2577 0.9956 1.0
C C76 2 0.2987 0.7761 0.4735 1.0
C C77 2 0.3189 0.6545 0.3039 1.0
C C78 2 0.3219 0.1895 0.8198 1.0
C C79 2 0.3266 0.2566 0.3200 1.0
C C80 2 0.3435 0.7738 0.7805 1.0
C C81 2 0.3814 0.3937 0.1286 1.0
C C82 2 0.3837 0.9650 0.8807 1.0
C C83 2 0.3855 0.4650 0.3935 1.0
C C84 2 0.3887 0.9462 0.5882 1.0
C C85 2 0.4077 0.7265 0.1158 1.0
C C86 2 0.4135 0.2486 0.6274 0.88
C C87 2 0.4169 0.3572 0.3771 1.0
C C88 2 0.4188 0.8595 0.8523 1.0
C C89 2 0.4683 0.7032 0.3375 1.0
C C90 2 0.4717 0.2327 0.8532 1.0
C C91 2 0.4732 0.5413 0.8809 1.0
C C92 2 0.4925 0.0127 0.3407 1.0
C C93 2 0.1017 0.0761 0.4239 0.12
C C94 2 0.1103 0.1935 0.4795 0.12
C C95 2 0.2675 0.2105 0.5967 0.12
C C96 2 0.4113 0.2660 0.6382 0.12
O O97 2 0.1790 0.1360 0.6161 1.0
O O98 2 0.1830 0.5992 0.1077 1.0
O O99 2 0.2228 0.7085 0.0179 1.0
O O100 2 0.2498 0.2460 0.5284 0.12
O O101 2 0.2538 0.8303 0.4330 1.0
O O102 2 0.2559 0.3295 0.9681 1.0
O O103 2 0.2694 0.1692 0.5020 0.88
O O104 2 0.2848 0.1459 0.9539 1.0
O O105 2 0.2903 0.6597 0.4495 1.0
O O106 2 0.3412 0.2721 0.0745 1.0
O O107 2 0.3675 0.8196 0.5508 1.0
]
|
[0.273,0.275,0.179,0.27,0.288,0.247,0.341,0.182,0.206,0.252,0.338,0.207,0.212,0.23,0.298,0.241,0.343,0.496,0.453,0.477,1.0,0.769,0.594,0.555,0.487,0.355,0.335,0.294,0.284,0.269,0.267,0.258,0.255,0.239,0.225,0.222,0.213,0.213,0.209,0.203]
|
COD
|
2215935
|
C11H11N5O5
|
data_[H22C22N10O10]
loop_
_atom_type_symbol
_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 [7.2950]
_cell_length_b [9.7810]
_cell_length_c [10.1040]
_cell_angle_alpha [102.2700]
_cell_angle_beta [107.7600]
_cell_angle_gamma [105.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C11(NO)5]
_chemical_formula_sum '[H22 C22 N10 O10]'
_cell_volume [625.5237]
_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 0.0497 0.0572 0.8951 1.0
H H1 2 0.1000 0.5020 0.1316 1.0
H H2 2 0.1401 0.9217 0.7227 1.0
H H3 2 0.1548 0.5531 0.3722 1.0
H H4 2 0.1638 0.3264 0.7451 1.0
H H5 2 0.2842 0.6966 0.6987 1.0
H H6 2 0.3180 0.7408 0.8572 1.0
H H7 2 0.3189 0.5191 0.4745 1.0
H H8 2 0.4123 0.2983 0.9634 1.0
H H9 2 0.4308 0.2055 0.5795 1.0
H H10 2 0.4738 0.9235 0.5935 1.0
C C11 2 0.0072 0.9235 0.6965 1.0
C C12 2 0.0462 0.9962 0.2001 1.0
C C13 2 0.0740 0.2394 0.5551 1.0
C C14 2 0.1363 0.1540 0.4451 1.0
C C15 2 0.2278 0.4014 0.0180 1.0
C C16 2 0.2446 0.9976 0.2422 1.0
C C17 2 0.3024 0.4621 0.2759 1.0
C C18 2 0.3350 0.1534 0.4841 1.0
C C19 2 0.3826 0.3424 0.0415 1.0
C C20 2 0.3921 0.0758 0.3817 1.0
C C21 2 0.4933 0.3499 0.1837 1.0
N N22 2 0.1934 0.4626 0.1412 1.0
N N23 2 0.2528 0.5181 0.3876 1.0
N N24 2 0.3027 0.9110 0.1345 1.0
N N25 2 0.3509 0.7021 0.7873 1.0
N N26 2 0.4530 0.4090 0.3014 1.0
O O27 2 0.0884 0.7401 0.4801 1.0
O O28 2 0.1138 0.4052 0.8962 1.0
O O29 2 0.1804 0.8536 0.0074 1.0
O O30 2 0.2091 0.2864 0.6892 1.0
O O31 2 0.4695 0.8986 0.1759 1.0
]
|
[0.284,0.255,0.335,0.487,0.511,0.318,0.503,0.42,0.583,0.277,0.2,0.54,0.218,0.219,0.604,0.316,0.585,0.435,0.422,0.548,1.0,0.229,0.225,0.093,0.079,0.065,0.064,0.063,0.061,0.059,0.056,0.054,0.052,0.052,0.047,0.047,0.046,0.043,0.042,0.041]
|
COD
|
2017443
|
C24H28CuN4O5
|
data_[Cu8H224C192N32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3860]
_cell_length_b [15.2620]
_cell_length_c [24.6922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH28C24N4O5]
_chemical_formula_sum '[Cu8 H224 C192 N32 O40]'
_cell_volume [4979.7124]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0154 0.0166 0.7505 1.0
Cu Cu1 4 0.4740 0.2452 0.2591 1.0
H H2 4 0.0526 0.0996 0.4229 1.0
H H3 4 0.0549 0.1877 0.2653 1.0
H H4 4 0.0619 0.1766 0.5442 1.0
H H5 4 0.0687 0.7038 0.1572 1.0
H H6 4 0.0696 0.6939 0.6517 1.0
H H7 4 0.0770 0.0836 0.0661 1.0
H H8 4 0.0929 0.7470 0.1066 1.0
H H9 4 0.0933 0.0761 0.9437 1.0
H H10 4 0.0953 0.7052 0.8149 1.0
H H11 4 0.0966 0.2101 0.4951 1.0
H H12 4 0.0966 0.2302 0.8058 1.0
H H13 4 0.1136 0.2025 0.6940 1.0
H H14 4 0.1190 0.7088 0.3183 1.0
H H15 4 0.1224 0.5260 0.6785 1.0
H H16 4 0.1275 0.6803 0.4230 1.0
H H17 4 0.1293 0.6515 0.9632 1.0
H H18 4 0.1411 0.1384 0.0395 1.0
H H19 4 0.1431 0.1771 0.3276 1.0
H H20 4 0.1624 0.5439 0.1874 1.0
H H21 4 0.1774 0.1891 0.5583 1.0
H H22 4 0.1787 0.6995 0.5240 1.0
H H23 4 0.1825 0.5831 0.5828 1.0
H H24 4 0.1899 0.0285 0.5910 1.0
H H25 4 0.1955 0.0802 0.0956 1.0
H H26 4 0.1997 0.6132 0.0623 1.0
H H27 4 0.2060 0.7380 0.7650 1.0
H H28 4 0.2155 0.5239 0.8501 1.0
H H29 4 0.2298 0.0860 0.8345 1.0
H H30 4 0.2564 0.1968 0.6718 1.0
H H31 4 0.2893 0.0856 0.4359 1.0
H H32 4 0.2950 0.5250 0.7180 1.0
H H33 4 0.2960 0.7480 0.1380 1.0
H H34 4 0.3034 0.5937 0.3940 1.0
H H35 4 0.3049 0.2483 0.9198 1.0
H H36 4 0.3101 0.1131 0.9585 1.0
H H37 4 0.3265 0.1816 0.3221 1.0
H H38 4 0.3294 0.7333 0.8995 1.0
H H39 4 0.3463 0.5486 0.1824 1.0
H H40 4 0.3483 0.6170 0.9607 1.0
H H41 4 0.3562 0.0506 0.4991 1.0
H H42 4 0.3645 0.0961 0.0593 1.0
H H43 4 0.3709 0.0827 0.8104 1.0
H H44 4 0.3837 0.7409 0.8091 1.0
H H45 4 0.3910 0.0241 0.1685 1.0
H H46 4 0.3913 0.5449 0.4444 1.0
H H47 4 0.3962 0.0429 0.7048 1.0
H H48 4 0.3993 0.1446 0.5808 1.0
H H49 4 0.4076 0.0881 0.4587 1.0
H H50 4 0.4114 0.5608 0.6712 1.0
H H51 4 0.4135 0.6358 0.0613 1.0
H H52 4 0.4155 0.6052 0.4002 1.0
H H53 4 0.4181 0.5298 0.8797 1.0
H H54 4 0.4332 0.5398 0.2453 1.0
H H55 4 0.4376 0.0328 0.3349 1.0
H H56 4 0.4430 0.5690 0.8283 1.0
H H57 4 0.4432 0.6075 0.5384 1.0
C C58 4 0.0392 0.5524 0.8679 1.0
C C59 4 0.0729 0.5375 0.3579 1.0
C C60 4 0.0808 0.0561 0.4510 1.0
C C61 4 0.0829 0.5298 0.9325 1.0
C C62 4 0.1006 0.7474 0.6469 1.0
C C63 4 0.1054 0.5496 0.4232 1.0
C C64 4 0.1095 0.0203 0.9598 1.0
C C65 4 0.1132 0.1721 0.5286 1.0
C C66 4 0.1144 0.2147 0.2939 1.0
C C67 4 0.1193 0.0786 0.5101 1.0
C C68 4 0.1271 0.5937 0.9745 1.0
C C69 4 0.1306 0.6326 0.4471 1.0
C C70 4 0.1374 0.0090 0.0202 1.0
C C71 4 0.1378 0.0845 0.0588 1.0
C C72 4 0.1604 0.6441 0.5074 1.0
C C73 4 0.1629 0.5742 0.5425 1.0
C C74 4 0.1632 0.0145 0.5511 1.0
C C75 4 0.1632 0.5250 0.7186 1.0
C C76 4 0.1684 0.5707 0.0339 1.0
C C77 4 0.1899 0.2293 0.2672 1.0
C C78 4 0.1987 0.5131 0.2218 1.0
C C79 4 0.2111 0.7461 0.6863 1.0
C C80 4 0.2153 0.5239 0.8124 1.0
C C81 4 0.2346 0.0579 0.8022 1.0
C C82 4 0.2523 0.2230 0.7048 1.0
C C83 4 0.2897 0.2106 0.2869 1.0
C C84 4 0.2952 0.7491 0.6754 1.0
C C85 4 0.2989 0.5240 0.8005 1.0
C C86 4 0.2990 0.0066 0.7416 1.0
C C87 4 0.3258 0.2429 0.9604 1.0
C C88 4 0.3290 0.1617 0.9832 1.0
C C89 4 0.3441 0.7432 0.7689 1.0
C C90 4 0.3512 0.0939 0.4699 1.0
C C91 4 0.3519 0.1818 0.4943 1.0
C C92 4 0.3567 0.7424 0.9400 1.0
C C93 4 0.3607 0.1518 0.0433 1.0
C C94 4 0.3676 0.6726 0.9766 1.0
C C95 4 0.3727 0.5977 0.4214 1.0
C C96 4 0.3755 0.5113 0.2163 1.0
C C97 4 0.3823 0.1933 0.5562 1.0
C C98 4 0.3849 0.6742 0.4613 1.0
C C99 4 0.3869 0.2244 0.0800 1.0
C C100 4 0.4066 0.6837 0.0366 1.0
C C101 4 0.4093 0.5223 0.8393 1.0
C C102 4 0.4205 0.2129 0.1453 1.0
C C103 4 0.4243 0.6632 0.5226 1.0
C C104 4 0.4357 0.7338 0.5604 1.0
C C105 4 0.4763 0.7198 0.6257 1.0
N N106 4 0.1289 0.5240 0.7608 1.0
N N107 4 0.1588 0.0193 0.7601 1.0
N N108 4 0.1678 0.2283 0.7146 1.0
N N109 4 0.2436 0.7428 0.7460 1.0
N N110 4 0.2644 0.5244 0.7409 1.0
N N111 4 0.3190 0.0516 0.7927 1.0
N N112 4 0.3293 0.2405 0.2478 1.0
N N113 4 0.3809 0.7472 0.7277 1.0
O O114 4 0.0192 0.6302 0.8517 1.0
O O115 4 0.0263 0.0121 0.3329 1.0
O O116 4 0.0572 0.6026 0.3249 1.0
O O117 4 0.0591 0.0400 0.8373 1.0
O O118 4 0.1361 0.7415 0.8143 1.0
O O119 4 0.3693 0.5248 0.6703 1.0
O O120 4 0.4331 0.2170 0.6764 1.0
O O121 4 0.4361 0.1391 0.1674 1.0
O O122 4 0.4852 0.7124 0.1577 1.0
O O123 4 0.4986 0.6442 0.6468 1.0
]
|
[0.277,0.259,0.273,0.146,0.174,0.247,0.37,0.441,0.492,0.481,0.284,0.313,0.217,0.345,0.244,0.524,0.37,0.514,0.498,0.552,1.0,0.789,0.706,0.595,0.537,0.458,0.313,0.27,0.227,0.21,0.201,0.173,0.17,0.151,0.148,0.137,0.128,0.119,0.119,0.119]
|
COD
|
2225308
|
C13H16N4O2
|
data_[H32C26N8O4]
loop_
_atom_type_symbol
_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 [7.1922]
_cell_length_b [7.4269]
_cell_length_c [13.0675]
_cell_angle_alpha [77.5830]
_cell_angle_beta [78.9900]
_cell_angle_gamma [82.4730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C13(N2O)2]
_chemical_formula_sum '[H32 C26 N8 O4]'
_cell_volume [666.1850]
_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 0.0320 0.1510 0.4607 1.0
H H1 2 0.0589 0.1218 0.8717 1.0
H H2 2 0.0788 0.6039 0.9228 1.0
H H3 2 0.1800 0.7620 0.5642 1.0
H H4 2 0.1865 0.4856 0.4851 1.0
H H5 2 0.2352 0.2957 0.0258 1.0
H H6 2 0.2364 0.8516 0.0078 1.0
H H7 2 0.2830 0.0949 0.3299 1.0
H H8 2 0.3082 0.0463 0.6560 1.0
H H9 2 0.3508 0.6577 0.0350 1.0
H H10 2 0.3605 0.1235 0.7485 1.0
H H11 2 0.3672 0.4632 0.4094 1.0
H H12 2 0.3703 0.2475 0.6345 1.0
H H13 2 0.4145 0.1468 0.1546 1.0
H H14 2 0.4178 0.8332 0.0607 1.0
H H15 2 0.4819 0.4890 0.7906 1.0
C C16 2 0.0001 0.1916 0.8165 1.0
C C17 2 0.0066 0.6644 0.8714 1.0
C C18 2 0.0162 0.2145 0.3140 1.0
C C19 2 0.0916 0.6927 0.7642 1.0
C C20 2 0.0992 0.2284 0.7138 1.0
C C21 2 0.1665 0.6056 0.3421 1.0
C C22 2 0.1809 0.2762 0.0973 1.0
C C23 2 0.1885 0.7387 0.1648 1.0
C C24 2 0.2085 0.1558 0.2798 1.0
C C25 2 0.2873 0.1866 0.1747 1.0
C C26 2 0.2910 0.6200 0.7344 1.0
C C27 2 0.3029 0.1548 0.6857 1.0
C C28 2 0.3091 0.7734 0.0575 1.0
N N29 2 0.0179 0.3299 0.6341 1.0
N N30 2 0.0573 0.8207 0.5804 1.0
N N31 2 0.2499 0.5064 0.4216 1.0
N N32 2 0.2730 0.6365 0.2438 1.0
O O33 2 0.3721 0.5208 0.8129 1.0
O O34 2 0.3760 0.6483 0.6430 1.0
]
|
[0.297,0.296,0.156,0.274,0.587,0.14,0.421,0.612,0.448,0.136,0.427,0.288,0.854,0.55,0.42,0.486,0.192,0.876,0.446,0.449,1.0,0.476,0.276,0.194,0.167,0.146,0.144,0.137,0.112,0.109,0.094,0.092,0.087,0.086,0.083,0.08,0.078,0.073,0.073,0.067]
|
COD
|
2240453
|
C21H17N3OSe
|
data_[H34C42Se2N6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6565]
_cell_length_b [10.3682]
_cell_length_c [15.3358]
_cell_angle_alpha [81.6040]
_cell_angle_beta [80.0060]
_cell_angle_gamma [85.3400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C21SeN3O]
_chemical_formula_sum '[H34 C42 Se2 N6 O2]'
_cell_volume [874.8252]
_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 0.1026 0.0137 0.0515 1.0
H H1 2 0.1097 0.6864 0.6535 1.0
H H2 2 0.1196 0.2750 0.7897 1.0
H H3 2 0.1316 0.3959 0.1044 1.0
H H4 2 0.1355 0.4202 0.8905 1.0
H H5 2 0.1596 0.6861 0.3084 1.0
H H6 2 0.2047 0.3334 0.4233 1.0
H H7 2 0.2131 0.2173 0.5651 1.0
H H8 2 0.2653 0.1078 0.9080 1.0
H H9 2 0.3236 0.6758 0.9856 1.0
H H10 2 0.3570 0.4549 0.5897 1.0
H H11 2 0.3586 0.5773 0.4229 1.0
H H12 2 0.4139 0.9394 0.4453 1.0
H H13 2 0.4198 0.8228 0.5871 1.0
H H14 2 0.4427 0.7386 0.1104 1.0
H H15 2 0.4431 0.0042 0.2828 1.0
H H16 2 0.4669 0.3374 0.6533 1.0
C C17 2 0.0113 0.3499 0.7913 1.0
C C18 2 0.0204 0.4358 0.8513 1.0
C C19 2 0.0791 0.2778 0.4500 1.0
C C20 2 0.0842 0.2087 0.5345 1.0
C C21 2 0.0954 0.9456 0.3360 1.0
C C22 2 0.1002 0.8737 0.4254 1.0
C C23 2 0.1075 0.7337 0.5956 1.0
C C24 2 0.1389 0.4549 0.1457 1.0
C C25 2 0.1554 0.6274 0.2667 1.0
C C26 2 0.2175 0.0780 0.0440 1.0
C C27 2 0.2799 0.0024 0.2756 1.0
C C28 2 0.2865 0.1168 0.1183 1.0
C C29 2 0.2873 0.8842 0.4717 1.0
C C30 2 0.2911 0.8147 0.5562 1.0
C C31 2 0.3083 0.4315 0.2024 1.0
C C32 2 0.3155 0.1329 0.9587 1.0
C C33 2 0.3160 0.5190 0.2635 1.0
C C34 2 0.4431 0.7377 0.9776 1.0
C C35 2 0.4554 0.2115 0.1087 1.0
Se Se36 2 0.4618 0.7155 0.7933 1.0
C C37 2 0.4874 0.2245 0.9479 1.0
C C38 2 0.4930 0.4251 0.6208 1.0
N N39 2 0.0599 0.9693 0.7824 1.0
N N40 2 0.1085 0.0351 0.7021 1.0
N N41 2 0.1784 0.0547 0.2039 1.0
O O42 2 0.4870 0.4867 0.3173 1.0
]
|
[0.279,0.22,0.357,0.277,0.302,0.277,0.302,0.309,0.269,0.421,0.26,0.173,0.178,0.49,0.27,0.26,0.405,0.394,0.484,0.465,1.0,0.972,0.702,0.67,0.653,0.535,0.528,0.511,0.482,0.481,0.473,0.456,0.432,0.422,0.419,0.419,0.365,0.362,0.352,0.349]
|
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