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
|
2232282
|
C8H8FN3O
|
data_[H32C32N12O4F4]
loop_
_atom_type_symbol
_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 [16.5220]
_cell_length_b [4.4381]
_cell_length_c [11.9457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8N3OF]
_chemical_formula_sum '[H32 C32 N12 O4 F4]'
_cell_volume [851.8102]
_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 0.0577 0.6450 0.7275 1.0
H H1 4 0.0694 0.0990 0.4867 1.0
H H2 4 0.1283 0.6810 0.6643 1.0
H H3 4 0.1629 0.1560 0.3891 1.0
H H4 4 0.2539 0.2333 0.2587 1.0
H H5 4 0.3063 0.6662 0.5606 1.0
H H6 4 0.3756 0.0783 0.7186 1.0
H H7 4 0.4265 0.6457 0.0195 1.0
C C8 4 0.0542 0.1638 0.1186 1.0
C C9 4 0.1920 0.1986 0.9386 1.0
C C10 4 0.2676 0.0700 0.9144 1.0
C C11 4 0.2887 0.1422 0.8116 1.0
C C12 4 0.3198 0.6161 0.4915 1.0
C C13 4 0.3612 0.0299 0.7871 1.0
C C14 4 0.3915 0.7285 0.4675 1.0
C C15 4 0.4102 0.6518 0.3658 1.0
N N16 4 0.0876 0.5690 0.6838 1.0
N N17 4 0.0951 0.2354 0.5391 1.0
N N18 4 0.1650 0.1179 0.0248 1.0
O O19 4 0.0101 0.7059 0.8716 1.0
F F20 4 0.4806 0.7364 0.8415 1.0
]
|
[0.469,0.467,0.519,0.46,0.254,0.115,0.595,0.989,0.164,0.71,0.469,0.122,0.169,0.692,0.704,0.519,0.485,0.998,0.238,0.569,1.0,0.567,0.483,0.471,0.423,0.412,0.292,0.287,0.262,0.241,0.205,0.184,0.178,0.138,0.115,0.114,0.103,0.1,0.083,0.078]
|
COD
|
2230016
|
C14H16ClNO
|
data_[H32C28N2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0775]
_cell_length_b [8.8106]
_cell_length_c [12.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C14NClO]
_chemical_formula_sum '[H32 C28 N2 Cl2 O2]'
_cell_volume [663.5437]
_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 0.0043 0.6904 0.7875 1.0
H H1 2 0.0119 0.4596 0.2822 0.398
H H2 2 0.0401 0.9834 0.7106 0.602
H H3 2 0.0557 0.3023 0.8471 0.398
H H4 2 0.0705 0.2376 0.7676 0.602
H H5 2 0.0710 0.8274 0.0847 0.602
H H6 2 0.0803 0.0009 0.3397 1.0
H H7 2 0.0945 0.4414 0.1976 0.602
H H8 2 0.1151 0.1157 0.7255 0.398
H H9 2 0.1249 0.7883 0.0783 0.398
H H10 2 0.1773 0.6689 0.0664 0.602
H H11 2 0.1935 0.5344 0.1386 0.398
H H12 2 0.2559 0.7160 0.3298 0.398
H H13 2 0.2575 0.6937 0.3535 0.602
H H14 2 0.3132 0.8111 0.2684 0.602
H H15 2 0.3749 0.5306 0.9804 1.0
H H16 2 0.3813 0.6404 0.2606 0.602
H H17 2 0.4044 0.7502 0.2423 0.398
H H18 2 0.4200 0.5920 0.3000 0.398
H H19 2 0.4243 0.2693 0.3193 1.0
H H20 2 0.4721 0.0312 0.1080 1.0
H H21 2 0.4920 0.8842 0.0402 1.0
H H22 2 0.4964 0.5717 0.5581 1.0
H H23 2 0.4967 0.8524 0.8643 1.0
C C24 2 0.0150 0.7320 0.1100 0.398
C C25 2 0.0230 0.0058 0.7842 0.602
C C26 2 0.0433 0.6749 0.2071 0.602
C C27 2 0.0500 0.0400 0.7670 0.398
C C28 2 0.0510 0.7190 0.0899 0.602
C C29 2 0.0536 0.5537 0.6658 1.0
C C30 2 0.1031 0.6680 0.7409 1.0
C C31 2 0.1314 0.6105 0.1820 0.398
C C32 2 0.1648 0.1705 0.9824 1.0
C C33 2 0.2022 0.5183 0.5994 1.0
C C34 2 0.2361 0.9728 0.8584 1.0
C C35 2 0.2700 0.7080 0.2790 0.602
C C36 2 0.2926 0.0456 0.9548 1.0
C C37 2 0.2982 0.7490 0.7468 1.0
C C38 2 0.3210 0.6730 0.2720 0.398
C C39 2 0.3970 0.5966 0.6039 1.0
C C40 2 0.4446 0.7139 0.6777 1.0
C C41 2 0.4884 0.9931 0.0383 1.0
N N42 2 0.3625 0.8591 0.8292 1.0
Cl Cl43 2 0.1423 0.3665 0.5098 1.0
O O44 2 0.2091 0.2372 0.0704 1.0
]
|
[0.237,0.203,0.203,0.282,0.282,0.273,0.194,0.194,0.225,0.225,0.329,0.336,0.512,0.521,0.521,0.512,0.17,0.307,0.334,0.307,1.0,0.871,0.864,0.739,0.713,0.706,0.681,0.598,0.488,0.481,0.476,0.457,0.396,0.396,0.392,0.389,0.375,0.371,0.363,0.361]
|
COD
|
2216427
|
C20H16N2
|
data_[H32C40N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7762]
_cell_length_b [10.3010]
_cell_length_c [10.7440]
_cell_angle_alpha [79.7900]
_cell_angle_beta [78.8500]
_cell_angle_gamma [73.6400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C10N]
_chemical_formula_sum '[H32 C40 N4]'
_cell_volume [803.2686]
_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 0.0188 0.8884 0.6637 1.0
H H1 2 0.0327 0.6295 0.4798 1.0
H H2 2 0.0506 0.8629 0.0760 1.0
H H3 2 0.0970 0.5135 0.6757 1.0
H H4 2 0.0994 0.4111 0.0974 1.0
H H5 2 0.1191 0.0410 0.1415 1.0
H H6 2 0.1586 0.2440 0.7962 1.0
H H7 2 0.1859 0.2780 0.2818 1.0
H H8 2 0.2185 0.9992 0.5311 1.0
H H9 2 0.2261 0.7498 0.3534 1.0
H H10 2 0.3364 0.8878 0.9088 1.0
H H11 2 0.4151 0.7488 0.0938 1.0
H H12 2 0.4477 0.3602 0.3779 1.0
H H13 2 0.4655 0.1282 0.2792 1.0
H H14 2 0.4855 0.1811 0.6895 1.0
H H15 2 0.4857 0.4931 0.8178 1.0
C C16 2 0.0055 0.1084 0.8454 1.0
C C17 2 0.0361 0.9976 0.1937 1.0
C C18 2 0.0455 0.9610 0.6899 1.0
C C19 2 0.1301 0.1729 0.7688 1.0
C C20 2 0.1372 0.6316 0.5084 1.0
C C21 2 0.1669 0.0261 0.6112 1.0
C C22 2 0.1752 0.5627 0.6258 1.0
C C23 2 0.2122 0.1310 0.6510 1.0
C C24 2 0.2151 0.3525 0.0954 1.0
C C25 2 0.2529 0.7039 0.4328 1.0
C C26 2 0.2664 0.2715 0.2056 1.0
C C27 2 0.3310 0.5664 0.6701 1.0
C C28 2 0.3347 0.3470 0.9821 1.0
C C29 2 0.3774 0.4919 0.7939 1.0
C C30 2 0.4096 0.7087 0.4747 1.0
C C31 2 0.4324 0.1827 0.2045 1.0
C C32 2 0.4474 0.6384 0.5937 1.0
C C33 2 0.4498 0.8259 0.9071 1.0
C C34 2 0.4661 0.2163 0.6060 1.0
C C35 2 0.4974 0.7431 0.0184 1.0
N N36 2 0.2757 0.4264 0.8693 1.0
N N37 2 0.3332 0.1978 0.5661 1.0
]
|
[0.211,0.337,0.284,0.269,0.258,0.261,0.186,0.214,0.212,0.327,0.316,0.251,0.202,0.288,0.371,0.512,0.309,0.417,0.258,0.175,1.0,0.675,0.626,0.585,0.562,0.554,0.486,0.44,0.303,0.296,0.289,0.282,0.272,0.236,0.218,0.204,0.198,0.185,0.179,0.178]
|
COD
|
2216739
|
C14H16MnN2O10
|
data_[Mn4H64C56N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4860]
_cell_length_b [11.4900]
_cell_length_c [16.3220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH16C14(NO5)2]
_chemical_formula_sum '[Mn4 H64 C56 N8 O40]'
_cell_volume [1709.4349]
_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 0.2877 0.6393 0.7895 1.0
H H1 4 0.0455 0.7144 0.1141 1.0
H H2 4 0.0678 0.6924 0.2489 1.0
H H3 4 0.0907 0.5068 0.7025 1.0
H H4 4 0.1110 0.2182 0.1412 1.0
H H5 4 0.1168 0.5542 0.6297 1.0
H H6 4 0.1247 0.7116 0.3359 1.0
H H7 4 0.1780 0.0120 0.8220 1.0
H H8 4 0.2610 0.1337 0.6493 1.0
H H9 4 0.2990 0.5379 0.9946 1.0
H H10 4 0.3010 0.0110 0.0730 1.0
H H11 4 0.3360 0.1650 0.8146 1.0
H H12 4 0.3677 0.7459 0.6451 1.0
H H13 4 0.4166 0.7157 0.2290 1.0
H H14 4 0.4605 0.7253 0.0018 1.0
H H15 4 0.4637 0.0277 0.2569 1.0
H H16 4 0.4804 0.5058 0.1563 1.0
C C17 4 0.0114 0.2339 0.0124 1.0
C C18 4 0.0207 0.2013 0.4426 1.0
C C19 4 0.1046 0.2383 0.5928 1.0
C C20 4 0.1180 0.1089 0.4503 1.0
C C21 4 0.1291 0.0436 0.3731 1.0
C C22 4 0.2000 0.1469 0.6017 1.0
C C23 4 0.2083 0.0815 0.5316 1.0
C C24 4 0.2227 0.5105 0.4470 1.0
C C25 4 0.2400 0.0341 0.8711 1.0
C C26 4 0.3039 0.0368 0.0239 1.0
C C27 4 0.3339 0.1242 0.8713 1.0
C C28 4 0.4008 0.1279 0.0260 1.0
C C29 4 0.4158 0.1719 0.9484 1.0
C C30 4 0.4863 0.1779 0.1096 1.0
N N31 4 0.0917 0.6406 0.5033 1.0
N N32 4 0.1224 0.6051 0.4375 1.0
O O33 4 0.0512 0.0717 0.3016 1.0
O O34 4 0.1150 0.7399 0.2865 1.0
O O35 4 0.1529 0.5423 0.6828 1.0
O O36 4 0.2214 0.5399 0.8857 1.0
O O37 4 0.3072 0.5064 0.0443 1.0
O O38 4 0.3488 0.7479 0.6931 1.0
O O39 4 0.4282 0.7374 0.8938 1.0
O O40 4 0.4679 0.5214 0.7965 1.0
O O41 4 0.4699 0.1383 0.1765 1.0
O O42 4 0.4893 0.7413 0.0541 1.0
]
|
[0.27,0.278,0.554,0.277,0.165,0.471,0.187,0.452,0.417,0.51,0.494,0.356,0.803,0.502,0.329,0.163,0.632,0.423,0.508,0.206,1.0,0.39,0.385,0.266,0.2,0.192,0.172,0.159,0.152,0.146,0.144,0.141,0.123,0.121,0.12,0.119,0.117,0.111,0.109,0.109]
|
COD
|
2108285
|
C14H8F3O
|
data_[H32C56O4F12]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [23.2380]
_cell_length_b [7.5293]
_cell_length_c [6.2437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C14OF3]
_chemical_formula_sum '[H32 C56 O4 F12]'
_cell_volume [1091.1021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0088 0.6366 0.1733 1.0
H H1 4 0.0797 0.1171 0.1854 1.0
H H2 4 0.1050 0.6141 0.0092 1.0
H H3 4 0.2132 0.6106 0.0323 1.0
H H4 4 0.2339 0.1178 0.2200 1.0
H H5 4 0.3087 0.6222 0.2322 1.0
H H6 4 0.3222 0.1373 0.4010 1.0
H H7 4 0.3969 0.5952 0.4117 1.0
C C8 4 0.0053 0.5812 0.3051 1.0
C C9 4 0.0477 0.0699 0.1101 1.0
C C10 4 0.0544 0.5115 0.4117 1.0
C C11 4 0.1103 0.5279 0.3209 1.0
C C12 4 0.1284 0.5818 0.1281 1.0
C C13 4 0.1891 0.5799 0.1411 1.0
C C14 4 0.2060 0.5254 0.3403 1.0
C C15 4 0.2617 0.5060 0.4557 1.0
C C16 4 0.2665 0.0732 0.1580 1.0
C C17 4 0.3112 0.5690 0.3668 1.0
C C18 4 0.3195 0.0853 0.2658 1.0
C C19 4 0.3640 0.5541 0.4747 1.0
C C20 4 0.3685 0.0217 0.1763 1.0
C C21 4 0.4254 0.0333 0.2983 1.0
O O22 4 0.1579 0.0093 0.9535 1.0
F F23 4 0.4200 0.5015 0.0012 0.5
F F24 4 0.4298 0.5656 0.9680 0.5
F F25 4 0.4355 0.1943 0.3634 0.5
F F26 4 0.4495 0.1864 0.2995 0.5
F F27 4 0.4606 0.5921 0.7429 0.5
F F28 4 0.4697 0.0052 0.1792 0.5
]
|
[0.262,0.345,0.266,0.137,0.865,0.349,0.502,0.4,0.211,0.416,0.539,0.246,0.226,0.334,0.238,0.516,0.669,0.183,0.79,0.537,1.0,0.317,0.217,0.149,0.098,0.09,0.09,0.085,0.068,0.051,0.046,0.045,0.036,0.035,0.034,0.033,0.03,0.029,0.029,0.028]
|
COD
|
2013750
|
C14H20Cl6N2Sn
|
data_[Sn4H80C56N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6120]
_cell_length_b [12.4090]
_cell_length_c [22.0320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH20C14(NCl3)2]
_chemical_formula_sum '[Sn4 H80 C56 N8 Cl24]'
_cell_volume [2073.2589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2544 0.2476 0.4847 1.0
H H1 4 0.0419 0.5074 0.8094 1.0
H H2 4 0.0884 0.5699 0.9436 1.0
H H3 4 0.0895 0.2406 0.2983 1.0
H H4 4 0.0990 0.6333 0.2626 1.0
H H5 4 0.1003 0.5388 0.6191 1.0
H H6 4 0.1181 0.0790 0.7745 1.0
H H7 4 0.1725 0.6563 0.6298 1.0
H H8 4 0.1730 0.6736 0.9558 1.0
H H9 4 0.2240 0.5984 0.5348 1.0
H H10 4 0.2485 0.1115 0.1712 1.0
H H11 4 0.2599 0.5752 0.9780 1.0
H H12 4 0.2601 0.7037 0.3473 1.0
H H13 4 0.3008 0.5199 0.8812 1.0
H H14 4 0.3269 0.5073 0.5594 1.0
H H15 4 0.3923 0.6318 0.8943 1.0
H H16 4 0.3931 0.6163 0.5692 1.0
H H17 4 0.4014 0.1315 0.7137 1.0
H H18 4 0.4053 0.5476 0.1853 1.0
H H19 4 0.4156 0.1681 0.2582 1.0
H H20 4 0.4301 0.6873 0.7001 1.0
C C21 4 0.0252 0.2303 0.7644 1.0
C C22 4 0.0419 0.1228 0.7502 1.0
C C23 4 0.0540 0.5800 0.8001 1.0
C C24 4 0.0876 0.7059 0.2721 1.0
C C25 4 0.1679 0.6437 0.8368 1.0
C C26 4 0.1846 0.7477 0.3229 1.0
C C27 4 0.2067 0.5822 0.6233 1.0
C C28 4 0.2793 0.5953 0.8896 1.0
C C29 4 0.3184 0.0626 0.1943 1.0
C C30 4 0.3226 0.5439 0.6774 1.0
C C31 4 0.4193 0.0963 0.2462 1.0
C C32 4 0.4276 0.6153 0.7118 1.0
C C33 4 0.4712 0.0823 0.7367 1.0
C C34 4 0.4744 0.5242 0.2197 1.0
N N35 4 0.1912 0.6044 0.9477 1.0
N N36 4 0.2967 0.5753 0.5659 1.0
Cl Cl37 4 0.0243 0.1605 0.0370 1.0
Cl Cl38 4 0.0257 0.1545 0.4216 1.0
Cl Cl39 4 0.2518 0.0998 0.5566 1.0
Cl Cl40 4 0.2584 0.1028 0.9153 1.0
Cl Cl41 4 0.4807 0.1614 0.0514 1.0
Cl Cl42 4 0.4907 0.1628 0.4349 1.0
]
|
[0.533,0.558,0.326,0.361,0.345,0.562,0.57,0.268,0.422,0.549,0.533,0.396,0.656,0.348,0.427,0.378,0.684,0.545,0.489,0.586,1.0,0.99,0.931,0.885,0.86,0.746,0.733,0.673,0.649,0.638,0.532,0.509,0.468,0.456,0.449,0.396,0.371,0.367,0.34,0.321]
|
COD
|
1546633
|
C15H10F6O3S
|
data_[H20C30S2O6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2805]
_cell_length_b [8.6053]
_cell_length_c [12.2396]
_cell_angle_alpha [103.5190]
_cell_angle_beta [99.9350]
_cell_angle_gamma [105.1880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C15S(OF2)3]
_chemical_formula_sum '[H20 C30 S2 O6 F12]'
_cell_volume [792.5585]
_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 0.0925 0.0376 0.2028 1.0
H H1 2 0.1503 0.5704 0.9883 1.0
H H2 2 0.1663 0.5364 0.3010 1.0
H H3 2 0.2714 0.3021 0.5409 1.0
H H4 2 0.2929 0.9712 0.7290 1.0
H H5 2 0.3054 0.9707 0.8582 1.0
H H6 2 0.3106 0.2654 0.7571 1.0
H H7 2 0.3177 0.8507 0.0538 1.0
H H8 2 0.4444 0.9253 0.7958 1.0
H H9 2 0.4778 0.5467 0.8198 1.0
C C10 2 0.1214 0.2863 0.2357 1.0
C C11 2 0.1266 0.1392 0.2613 1.0
C C12 2 0.1710 0.4389 0.3202 1.0
C C13 2 0.1838 0.1470 0.3762 1.0
C C14 2 0.1894 0.9876 0.4046 1.0
C C15 2 0.2282 0.4431 0.4351 1.0
C C16 2 0.2342 0.2982 0.4639 1.0
C C17 2 0.2580 0.6038 0.0400 1.0
C C18 2 0.2802 0.6082 0.5282 1.0
C C19 2 0.3201 0.4859 0.0791 1.0
C C20 2 0.3587 0.7712 0.0791 1.0
C C21 2 0.3706 0.9946 0.8030 1.0
C C22 2 0.4193 0.2983 0.8075 1.0
C C23 2 0.4791 0.1775 0.8439 1.0
C C24 2 0.4814 0.5330 0.1550 1.0
S S25 2 0.1870 0.2763 0.0352 1.0
O O26 2 0.0567 0.2794 0.1198 1.0
O O27 2 0.0738 0.2378 0.9240 1.0
O O28 2 0.2847 0.1693 0.0598 1.0
F F29 2 0.0310 0.8783 0.3825 1.0
F F30 2 0.1573 0.6652 0.5462 0.65
F F31 2 0.2642 0.0154 0.5160 1.0
F F32 2 0.2761 0.9082 0.3422 1.0
F F33 2 0.3770 0.6057 0.6288 0.65
F F34 2 0.3974 0.7323 0.4990 0.65
F F35 2 0.1340 0.6690 0.5219 0.35
F F36 2 0.2762 0.5775 0.6351 0.35
F F37 2 0.3987 0.7169 0.5299 0.35
]
|
[0.27,0.246,0.257,0.248,0.238,0.343,0.171,0.401,0.474,0.229,0.255,0.222,0.376,0.246,0.379,0.336,0.485,0.65,0.315,0.337,1.0,0.937,0.924,0.915,0.896,0.738,0.717,0.667,0.649,0.602,0.585,0.58,0.554,0.537,0.53,0.525,0.514,0.51,0.501,0.467]
|
COD
|
2217888
|
C13H9N5O7
|
data_[H36C52N20O28]
loop_
_atom_type_symbol
_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 [12.7543]
_cell_length_b [8.1898]
_cell_length_c [14.7805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13N5O7]
_chemical_formula_sum '[H36 C52 N20 O28]'
_cell_volume [1335.9424]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.1460 0.9180 1.0
H H1 4 0.0518 0.0930 0.6900 1.0
H H2 4 0.1539 0.5211 0.3931 1.0
H H3 4 0.1886 0.2322 0.1668 1.0
H H4 4 0.2086 0.7067 0.3079 1.0
H H5 4 0.2549 0.6634 0.1540 1.0
H H6 4 0.2852 0.0067 0.5440 1.0
H H7 4 0.3246 0.1090 0.1508 1.0
H H8 4 0.4589 0.2465 0.9380 1.0
C C9 4 0.0082 0.6063 0.8795 1.0
C C10 4 0.0128 0.2064 0.5547 1.0
C C11 4 0.0811 0.7253 0.0500 1.0
C C12 4 0.1179 0.5273 0.9173 1.0
C C13 4 0.1316 0.2199 0.0963 1.0
C C14 4 0.1928 0.6473 0.0856 1.0
C C15 4 0.2116 0.5468 0.0201 1.0
C C16 4 0.2312 0.5662 0.4277 1.0
C C17 4 0.2635 0.6770 0.3764 1.0
C C18 4 0.3129 0.5190 0.5321 1.0
C C19 4 0.3802 0.7450 0.4280 1.0
C C20 4 0.4307 0.5880 0.5797 1.0
C C21 4 0.4639 0.7012 0.5287 1.0
N N22 4 0.1349 0.0800 0.3470 1.0
N N23 4 0.1594 0.1373 0.0368 1.0
N N24 4 0.2768 0.0835 0.0834 1.0
N N25 4 0.4139 0.6354 0.8744 1.0
N N26 4 0.4757 0.0424 0.8154 1.0
O O27 4 0.0539 0.0872 0.2550 1.0
O O28 4 0.0666 0.6845 0.6190 1.0
O O29 4 0.2286 0.1609 0.3826 1.0
O O30 4 0.3356 0.5885 0.7878 1.0
O O31 4 0.3847 0.1284 0.7703 1.0
O O32 4 0.4812 0.0862 0.5817 1.0
O O33 4 0.4890 0.5842 0.2766 1.0
]
|
[0.321,0.294,0.409,0.471,0.631,0.363,0.396,0.471,0.661,0.235,0.389,0.321,0.374,0.154,0.373,0.692,0.261,0.665,0.295,0.547,1.0,0.446,0.223,0.216,0.175,0.156,0.133,0.13,0.127,0.105,0.104,0.1,0.092,0.089,0.087,0.085,0.082,0.079,0.078,0.077]
|
COD
|
2224693
|
C15H13N3O4
|
data_[H52C60N12O16]
loop_
_atom_type_symbol
_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 [8.8710]
_cell_length_b [9.0420]
_cell_length_c [17.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C15N3O4]
_chemical_formula_sum '[H52 C60 N12 O16]'
_cell_volume [1389.9785]
_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 0.0465 0.1669 0.4304 1.0
H H1 4 0.0512 0.1027 0.0451 1.0
H H2 4 0.0956 0.2308 0.6457 1.0
H H3 4 0.1103 0.0445 0.7993 1.0
H H4 4 0.1709 0.5302 0.0609 1.0
H H5 4 0.2404 0.5636 0.5197 1.0
H H6 4 0.2442 0.0471 0.3441 1.0
H H7 4 0.3273 0.2271 0.7134 1.0
H H8 4 0.3484 0.5469 0.7944 1.0
H H9 4 0.3495 0.0029 0.8321 1.0
H H10 4 0.3611 0.7309 0.2494 1.0
H H11 4 0.3733 0.5625 0.1516 1.0
H H12 4 0.4261 0.6755 0.9680 1.0
C C13 4 0.0249 0.7163 0.6644 1.0
C C14 4 0.0354 0.6807 0.1059 1.0
C C15 4 0.1114 0.1268 0.8313 1.0
C C16 4 0.1437 0.1037 0.0744 1.0
C C17 4 0.1494 0.6965 0.7181 1.0
C C18 4 0.1651 0.5984 0.1006 1.0
C C19 4 0.1704 0.2032 0.1336 1.0
C C20 4 0.2557 0.0054 0.0592 1.0
C C21 4 0.2598 0.5509 0.8235 1.0
C C22 4 0.2790 0.7190 0.2131 1.0
C C23 4 0.2859 0.6183 0.1547 1.0
C C24 4 0.2888 0.6575 0.8893 1.0
C C25 4 0.3092 0.2033 0.1743 1.0
C C26 4 0.3910 0.0119 0.1039 1.0
C C27 4 0.4850 0.0959 0.9097 1.0
N N28 4 0.2323 0.1632 0.8723 1.0
N N29 4 0.3553 0.0737 0.8652 1.0
N N30 4 0.4204 0.1090 0.1610 1.0
O O31 4 0.1321 0.5901 0.7730 1.0
O O32 4 0.2134 0.7346 0.3993 1.0
O O33 4 0.4074 0.6145 0.9337 1.0
O O34 4 0.4993 0.6956 0.5432 1.0
]
|
[0.294,0.228,0.33,0.25,0.306,0.508,0.254,0.266,0.292,0.482,0.223,0.318,0.269,0.242,0.372,0.484,0.643,0.423,0.388,0.365,1.0,0.69,0.612,0.398,0.333,0.329,0.254,0.213,0.174,0.163,0.16,0.158,0.154,0.149,0.145,0.143,0.125,0.119,0.115,0.106]
|
COD
|
2312381
|
AlFH2O2
|
data_[Al4H8O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
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 [5.1788]
_cell_length_b [7.8386]
_cell_length_c [5.1624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH2O2F]
_chemical_formula_sum '[Al4 H8 O8 F4]'
_cell_volume [187.9113]
_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 0.2577 0.5839 0.5159 1.0
H H1 4 0.2190 0.1920 0.2180 1.0
H H2 4 0.2750 0.0540 0.5980 1.0
O O3 4 0.1449 0.0927 0.1922 1.0
O O4 4 0.3405 0.0645 0.7777 1.0
F F5 4 0.2743 0.7303 0.8048 1.0
]
|
[0.689,0.585,0.625,0.759,0.855,0.407,0.879,0.701,0.949,0.846,0.552,0.514,0.551,0.806,0.867,0.977,0.364,0.694,0.252,0.804,1.0,0.971,0.928,0.851,0.81,0.693,0.649,0.623,0.622,0.585,0.557,0.448,0.438,0.412,0.339,0.311,0.293,0.253,0.207,0.202]
|
COD
|
2233169
|
C23H24N4O5
|
data_[H48C46N8O10]
loop_
_atom_type_symbol
_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 [9.3125]
_cell_length_b [10.0941]
_cell_length_c [12.9955]
_cell_angle_alpha [91.9580]
_cell_angle_beta [107.7520]
_cell_angle_gamma [114.4650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H24C23N4O5]
_chemical_formula_sum '[H48 C46 N8 O10]'
_cell_volume [1040.6747]
_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 0.0149 0.7558 0.2624 1.0
H H1 2 0.0439 0.2847 0.2324 1.0
H H2 2 0.0586 0.9545 0.7041 1.0
H H3 2 0.0793 0.8379 0.9952 1.0
H H4 2 0.1063 0.4151 0.7467 1.0
H H5 2 0.1099 0.6510 0.1406 1.0
H H6 2 0.1366 0.6135 0.6500 1.0
H H7 2 0.1392 0.5497 0.3460 1.0
H H8 2 0.1467 0.9144 0.9017 1.0
H H9 2 0.1478 0.3210 0.1495 1.0
H H10 2 0.2044 0.2086 0.9920 1.0
H H11 2 0.2453 0.5901 0.1905 1.0
H H12 2 0.2548 0.7181 0.3426 1.0
H H13 2 0.2914 0.9557 0.4249 1.0
H H14 2 0.3121 0.7996 0.0416 1.0
H H15 2 0.3236 0.2900 0.3483 1.0
H H16 2 0.3248 0.8102 0.9210 1.0
H H17 2 0.3399 0.3859 0.8968 1.0
H H18 2 0.3632 0.1734 0.0316 1.0
H H19 2 0.3638 0.8478 0.7310 1.0
H H20 2 0.3815 0.3318 0.0754 1.0
H H21 2 0.4194 0.1570 0.5701 1.0
H H22 2 0.4491 0.4763 0.5708 1.0
H H23 2 0.4990 0.3501 0.9364 1.0
C C24 2 0.0017 0.6692 0.2990 1.0
C C25 2 0.0276 0.8342 0.5614 1.0
C C26 2 0.0400 0.3051 0.1579 1.0
C C27 2 0.0981 0.8360 0.4797 1.0
C C28 2 0.1050 0.9541 0.6483 1.0
C C29 2 0.1094 0.8213 0.9307 1.0
C C30 2 0.1333 0.3728 0.5520 1.0
C C31 2 0.1347 0.5825 0.1876 1.0
C C32 2 0.1456 0.6307 0.3041 1.0
C C33 2 0.1509 0.6021 0.9292 1.0
C C34 2 0.2451 0.9556 0.4808 1.0
C C35 2 0.2460 0.6325 0.6512 1.0
C C36 2 0.2468 0.7692 0.9617 1.0
C C37 2 0.2518 0.0726 0.6504 1.0
C C38 2 0.2713 0.5205 0.6044 1.0
C C39 2 0.3197 0.0732 0.5668 1.0
C C40 2 0.3270 0.2504 0.0122 1.0
C C41 2 0.3446 0.2050 0.7406 1.0
C C42 2 0.3754 0.3076 0.9171 1.0
C C43 2 0.3803 0.7712 0.6996 1.0
C C44 2 0.4322 0.5512 0.6043 1.0
C C45 2 0.4326 0.3109 0.3478 1.0
C C46 2 0.4612 0.2043 0.2990 1.0
N N47 2 0.0066 0.4326 0.1384 1.0
N N48 2 0.0066 0.2968 0.5928 1.0
N N49 2 0.1174 0.2982 0.4601 1.0
N N50 2 0.3175 0.0602 0.2427 1.0
O O51 2 0.1742 0.0481 0.2226 1.0
O O52 2 0.2053 0.5117 0.9568 1.0
O O53 2 0.2905 0.1823 0.8256 1.0
O O54 2 0.3467 0.9579 0.2179 1.0
O O55 2 0.4566 0.3199 0.7376 1.0
]
|
[0.258,0.275,0.231,0.317,0.222,0.212,0.34,0.324,0.247,0.429,0.305,0.284,0.615,0.564,0.326,0.575,0.484,0.334,0.166,0.562,1.0,0.725,0.613,0.475,0.387,0.351,0.319,0.271,0.221,0.204,0.192,0.188,0.185,0.184,0.179,0.175,0.174,0.159,0.158,0.154]
|
COD
|
2242057
|
C32H28N10O4
|
data_[H112C128N40O16]
loop_
_atom_type_symbol
_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 [16.0754]
_cell_length_b [11.8602]
_cell_length_c [18.5597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16N5O2]
_chemical_formula_sum '[H112 C128 N40 O16]'
_cell_volume [3182.6255]
_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 0.0021 0.6211 0.3744 1.0
H H1 4 0.0470 0.1800 0.7690 1.0
H H2 4 0.0498 0.1864 0.0333 1.0
H H3 4 0.0686 0.5368 0.7032 1.0
H H4 4 0.1282 0.2327 0.8918 1.0
H H5 4 0.1440 0.7230 0.8790 1.0
H H6 4 0.1540 0.6930 0.1250 1.0
H H7 4 0.1670 0.0912 0.0196 1.0
H H8 4 0.2028 0.1391 0.8983 1.0
H H9 4 0.2173 0.6542 0.7588 1.0
H H10 4 0.2244 0.6137 0.4299 1.0
H H11 4 0.2264 0.2160 0.7509 1.0
H H12 4 0.2360 0.1330 0.5000 1.0
H H13 4 0.2582 0.6661 0.5179 1.0
H H14 4 0.2679 0.6728 0.7022 1.0
H H15 4 0.2710 0.2142 0.6476 1.0
H H16 4 0.3084 0.6613 0.3501 1.0
H H17 4 0.3123 0.5205 0.9220 1.0
H H18 4 0.3231 0.1467 0.2387 1.0
H H19 4 0.3254 0.2475 0.5965 1.0
H H20 4 0.3454 0.5418 0.1244 1.0
H H21 4 0.3630 0.5108 0.8227 1.0
H H22 4 0.4081 0.0279 0.1789 1.0
H H23 4 0.4298 0.6636 0.6736 1.0
H H24 4 0.4405 0.7387 0.3474 1.0
H H25 4 0.4616 0.1492 0.5452 1.0
H H26 4 0.4795 0.6329 0.2175 1.0
H H27 4 0.4980 0.1191 0.4392 1.0
C C28 4 0.0342 0.5956 0.1515 1.0
C C29 4 0.0359 0.0109 0.6845 1.0
C C30 4 0.0466 0.0836 0.1195 1.0
C C31 4 0.0770 0.1218 0.0652 1.0
C C32 4 0.0880 0.5094 0.6648 1.0
C C33 4 0.0884 0.0418 0.4652 1.0
C C34 4 0.0895 0.5635 0.9313 1.0
C C35 4 0.0944 0.6919 0.1978 1.0
C C36 4 0.1110 0.0463 0.7641 1.0
C C37 4 0.1470 0.0651 0.0579 1.0
C C38 4 0.1573 0.0809 0.5476 1.0
C C39 4 0.1580 0.5627 0.6541 1.0
C C40 4 0.1586 0.6525 0.9759 1.0
C C41 4 0.1610 0.1979 0.8631 1.0
C C42 4 0.2068 0.6650 0.7026 1.0
C C43 4 0.2184 0.2129 0.3474 1.0
C C44 4 0.2454 0.6837 0.4619 1.0
C C45 4 0.2458 0.2218 0.2867 1.0
C C46 4 0.2955 0.0428 0.3872 1.0
C C47 4 0.3015 0.1398 0.2787 1.0
C C48 4 0.3025 0.1829 0.6166 1.0
C C49 4 0.3261 0.0478 0.3285 1.0
C C50 4 0.3316 0.7260 0.4589 1.0
C C51 4 0.3494 0.7062 0.3934 1.0
C C52 4 0.3849 0.1154 0.6729 1.0
C C53 4 0.3928 0.5004 0.1660 1.0
C C54 4 0.4270 0.7478 0.8916 1.0
C C55 4 0.4620 0.5074 0.7180 1.0
C C56 4 0.4623 0.6654 0.0177 1.0
C C57 4 0.4716 0.5542 0.2215 1.0
C C58 4 0.4757 0.6212 0.7156 1.0
C C59 4 0.4844 0.6823 0.9546 1.0
N N60 4 0.0267 0.1212 0.4233 1.0
N N61 4 0.0280 0.5881 0.8560 1.0
N N62 4 0.0940 0.1453 0.7905 1.0
N N63 4 0.1528 0.7310 0.1707 1.0
N N64 4 0.1726 0.7300 0.9297 1.0
N N65 4 0.1887 0.5255 0.6020 1.0
N N66 4 0.2348 0.1230 0.5484 1.0
N N67 4 0.2431 0.1233 0.3973 1.0
N N68 4 0.3884 0.7102 0.0218 1.0
N N69 4 0.4503 0.1763 0.7313 1.0
O O70 4 0.0812 0.7350 0.2537 1.0
O O71 4 0.1384 0.0816 0.6052 1.0
O O72 4 0.1811 0.5099 0.2984 1.0
O O73 4 0.2004 0.6495 0.0504 1.0
]
|
[0.259,0.257,0.41,0.335,0.25,0.273,0.356,0.426,0.29,0.189,0.426,0.456,0.386,0.198,0.238,0.636,0.413,0.377,0.236,0.307,1.0,0.696,0.612,0.579,0.469,0.451,0.446,0.336,0.334,0.319,0.307,0.301,0.286,0.248,0.236,0.22,0.211,0.204,0.178,0.177]
|
COD
|
2212451
|
C6H7ClN2O2
|
data_[H56C48N16Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0421]
_cell_length_b [14.3771]
_cell_length_c [14.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C6N2ClO2]
_chemical_formula_sum '[H56 C48 N16 Cl8 O16]'
_cell_volume [1489.6578]
_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 0.0450 0.1961 0.6957 1.0
H H1 8 0.1290 0.5915 0.2263 1.0
H H2 8 0.1540 0.2384 0.8513 1.0
H H3 8 0.1640 0.6761 0.0882 1.0
H H4 8 0.2090 0.5543 0.4546 1.0
H H5 8 0.2390 0.5994 0.9661 1.0
H H6 8 0.2430 0.6439 0.5891 1.0
C C7 8 0.1583 0.0872 0.7598 1.0
C C8 8 0.1605 0.5617 0.1736 1.0
C C9 8 0.1824 0.6109 0.0940 1.0
C C10 8 0.1843 0.0348 0.6723 1.0
C C11 8 0.2343 0.0787 0.5915 1.0
C C12 8 0.2434 0.5262 0.5138 1.0
N N13 8 0.0881 0.1725 0.7496 1.0
N N14 8 0.2288 0.5661 0.0173 1.0
Cl Cl15 8 0.0951 0.7323 0.4198 1.0
O O16 8 0.0403 0.2247 0.8261 1.0
O O17 8 0.2011 0.0518 0.8333 1.0
]
|
[0.417,0.865,0.431,0.297,0.281,0.32,0.312,0.448,0.275,0.899,0.238,0.244,0.465,0.509,0.152,0.724,0.369,0.545,0.338,0.572,1.0,0.951,0.804,0.731,0.676,0.546,0.52,0.48,0.455,0.392,0.381,0.362,0.335,0.332,0.32,0.274,0.27,0.245,0.244,0.229]
|
COD
|
2014789
|
C10H32B2Na2O10
|
data_[Na16B16H256.0C80O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
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 [I-4]
_cell_length_a [22.0496]
_cell_length_b [22.0496]
_cell_length_c [8.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaBH16(CO)5]
_chemical_formula_sum '[Na16 B16 H256.0 C80 O80]'
_cell_volume [4285.9626]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0464 0.8136 0.0871 1.0
Na Na1 8 0.0679 0.2714 0.1299 1.0
B B2 8 0.1077 0.1506 0.9791 1.0
B B3 8 0.1284 0.6474 0.2802 1.0
H H4 8 0.0071 0.7259 0.7894 0.73
H H5 8 0.0105 0.6562 0.8389 0.73
H H6 8 0.0110 0.1735 0.4519 0.22
H H7 8 0.0121 0.3101 0.8132 0.27
H H8 8 0.0125 0.7650 0.5283 0.22
H H9 8 0.0165 0.0933 0.2210 1.0
H H10 8 0.0195 0.1108 0.7957 0.48
H H11 8 0.0195 0.8046 0.4984 0.78
H H12 8 0.0250 0.2526 0.5116 0.78
H H13 8 0.0324 0.1499 0.7761 0.52
H H14 8 0.0345 0.0788 0.7393 0.52
H H15 8 0.0349 0.7410 0.3210 1.0
H H16 8 0.0413 0.4210 0.2914 0.78
H H17 8 0.0422 0.6880 0.0550 1.0
H H18 8 0.0435 0.5481 0.1553 0.22
H H19 8 0.0452 0.5627 0.0571 0.78
H H20 8 0.0472 0.0575 0.0830 1.0
H H21 8 0.0484 0.1911 0.4352 0.78
H H22 8 0.0490 0.7282 0.7915 0.27
H H23 8 0.0491 0.3840 0.3363 0.22
H H24 8 0.0523 0.6584 0.8410 0.27
H H25 8 0.0529 0.5786 0.4641 1.0
H H26 8 0.0554 0.2307 0.4651 0.22
H H27 8 0.0603 0.1570 0.7000 0.48
H H28 8 0.0625 0.0860 0.6633 0.48
H H29 8 0.0637 0.3824 0.4345 0.78
H H30 8 0.0667 0.6452 0.5276 1.0
H H31 8 0.0705 0.4178 0.4878 0.22
H H32 8 0.0716 0.6944 0.8172 0.73
H H33 8 0.0754 0.1251 0.6436 0.52
H H34 8 0.0813 0.0826 0.2280 1.0
H H35 8 0.0872 0.4037 0.8921 1.0
H H36 8 0.1286 0.2531 0.7430 0.1
H H37 8 0.1368 0.8147 0.7309 0.21
H H38 8 0.1395 0.7832 0.4311 1.0
H H39 8 0.1429 0.2139 0.7332 0.9
H H40 8 0.1450 0.2786 0.8152 0.9
H H41 8 0.1474 0.7791 0.7797 0.79
H H42 8 0.1477 0.3214 0.5118 1.0
H H43 8 0.1512 0.7205 0.5178 1.0
H H44 8 0.1515 0.1613 0.2608 0.79
H H45 8 0.1532 0.1964 0.2038 0.21
H H46 8 0.1737 0.2003 0.7957 0.1
H H47 8 0.1758 0.2650 0.8776 0.1
H H48 8 0.1763 0.2596 0.4488 1.0
H H49 8 0.1776 0.7116 0.0745 1.0
H H50 8 0.1825 0.7774 0.8367 0.21
H H51 8 0.1888 0.2070 0.1550 0.79
H H52 8 0.1901 0.2258 0.8678 0.9
H H53 8 0.1939 0.7398 0.3791 1.0
C C54 8 0.0134 0.2178 0.4487 1.0
C C55 8 0.0292 0.6962 0.8508 1.0
C C56 8 0.0489 0.0909 0.1561 1.0
C C57 8 0.0585 0.1163 0.7440 1.0
C C58 8 0.0698 0.4198 0.3767 1.0
C C59 8 0.0837 0.6047 0.5107 1.0
C C60 8 0.1493 0.2348 0.8300 1.0
C C61 8 0.1524 0.7409 0.4191 1.0
C C62 8 0.1643 0.8173 0.8179 1.0
C C63 8 0.1716 0.3031 0.4298 1.0
O O64 8 0.0066 0.7613 0.3055 1.0
O O65 8 0.0271 0.7136 0.0052 1.0
O O66 8 0.0544 0.1466 0.0789 1.0
O O67 8 0.0783 0.6301 0.1792 1.0
O O68 8 0.1060 0.1090 0.8491 1.0
O O69 8 0.1061 0.2148 0.9361 1.0
O O70 8 0.1090 0.3657 0.0867 1.0
O O71 8 0.1129 0.7109 0.3170 1.0
O O72 8 0.1316 0.8359 0.9473 1.0
O O73 8 0.1413 0.3118 0.2905 1.0
]
|
[0.089,0.447,0.511,0.473,0.376,0.52,0.241,0.253,0.687,0.511,0.601,0.534,0.585,0.803,0.491,0.491,0.713,0.601,0.284,0.777,1.0,0.694,0.66,0.47,0.445,0.382,0.371,0.37,0.346,0.306,0.305,0.283,0.279,0.266,0.262,0.26,0.25,0.25,0.249,0.246]
|
COD
|
2219182
|
C16H14O
|
data_[H56C64O4]
loop_
_atom_type_symbol
_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 [5.8347]
_cell_length_b [7.5584]
_cell_length_c [26.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16O]
_chemical_formula_sum '[H56 C64 O4]'
_cell_volume [1151.2309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0226 0.6539 0.8176 1.0
H H1 4 0.0648 0.2064 0.0790 1.0
H H2 4 0.0875 0.7366 0.2280 1.0
H H3 4 0.1118 0.1623 0.1919 1.0
H H4 4 0.1347 0.6755 0.0540 1.0
H H5 4 0.1495 0.6773 0.5103 1.0
H H6 4 0.1824 0.7384 0.1422 1.0
H H7 4 0.2532 0.0203 0.3785 1.0
H H8 4 0.2736 0.6452 0.5655 1.0
H H9 4 0.3239 0.2253 0.5157 1.0
H H10 4 0.3398 0.5691 0.9632 1.0
H H11 4 0.3944 0.5223 0.3935 1.0
H H12 4 0.4115 0.0082 0.2745 1.0
H H13 4 0.4884 0.5177 0.3082 1.0
C C14 4 0.0118 0.2060 0.7966 1.0
C C15 4 0.0458 0.7056 0.6522 1.0
C C16 4 0.0999 0.1218 0.8842 1.0
C C17 4 0.1310 0.2097 0.6854 1.0
C C18 4 0.1393 0.6971 0.5472 1.0
C C19 4 0.2030 0.2317 0.5877 1.0
C C20 4 0.2110 0.1247 0.7804 1.0
C C21 4 0.2559 0.1809 0.6381 1.0
C C22 4 0.2705 0.1283 0.7266 1.0
C C23 4 0.2972 0.0372 0.8689 1.0
C C24 4 0.3523 0.0395 0.8180 1.0
C C25 4 0.3566 0.1899 0.5501 1.0
C C26 4 0.3898 0.5441 0.8869 1.0
C C27 4 0.4423 0.5969 0.9372 1.0
C C28 4 0.4594 0.0872 0.6508 1.0
C C29 4 0.4701 0.0529 0.7066 1.0
O O30 4 0.0647 0.1160 0.9357 1.0
]
|
[0.312,0.229,0.566,0.214,0.538,0.653,0.441,0.435,0.461,0.473,0.572,0.909,0.941,0.285,0.915,0.535,0.504,0.71,0.792,0.32,1.0,0.998,0.771,0.736,0.493,0.451,0.416,0.409,0.372,0.355,0.328,0.301,0.283,0.273,0.259,0.242,0.236,0.228,0.21,0.21]
|
COD
|
2237218
|
C16H18N4O4
|
data_[H72C64N16O16]
loop_
_atom_type_symbol
_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 [19.0000]
_cell_length_b [7.3502]
_cell_length_c [11.0825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8(NO)2]
_chemical_formula_sum '[H72 C64 N16 O16]'
_cell_volume [1546.7130]
_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 0.0285 0.2475 0.7496 1.0
H H1 4 0.0410 0.6733 0.4997 1.0
H H2 4 0.0462 0.5340 0.0858 1.0
H H3 4 0.0644 0.5435 0.6905 1.0
H H4 4 0.0822 0.5462 0.2834 1.0
H H5 4 0.0995 0.5566 0.9824 1.0
H H6 4 0.1174 0.2259 0.8784 1.0
H H7 4 0.1193 0.6396 0.5453 1.0
H H8 4 0.1620 0.5446 0.3236 1.0
H H9 4 0.1666 0.2347 0.2708 1.0
H H10 4 0.1991 0.6398 0.9418 1.0
H H11 4 0.2606 0.0175 0.7761 1.0
H H12 4 0.3132 0.6994 0.8990 1.0
H H13 4 0.3313 0.2224 0.9224 1.0
H H14 4 0.3743 0.5498 0.2335 1.0
H H15 4 0.3823 0.0115 0.2470 1.0
H H16 4 0.4475 0.1992 0.3974 1.0
H H17 4 0.4987 0.0920 0.2223 1.0
C C18 4 0.0761 0.7034 0.5624 1.0
C C19 4 0.0890 0.5953 0.0634 1.0
C C20 4 0.1230 0.2073 0.7926 1.0
C C21 4 0.1274 0.0085 0.7676 1.0
C C22 4 0.2151 0.5627 0.1166 1.0
C C23 4 0.2341 0.6236 0.0017 1.0
C C24 4 0.2704 0.5308 0.2010 1.0
C C25 4 0.3025 0.6596 0.9759 1.0
C C26 4 0.3389 0.5695 0.1749 1.0
C C27 4 0.3471 0.1123 0.0873 1.0
C C28 4 0.3564 0.6375 0.0630 1.0
C C29 4 0.3652 0.1971 0.9826 1.0
C C30 4 0.3957 0.0708 0.1773 1.0
C C31 4 0.4344 0.2441 0.9682 1.0
C C32 4 0.4650 0.1191 0.1621 1.0
C C33 4 0.4849 0.2075 0.0583 1.0
N N34 4 0.1461 0.5386 0.1455 1.0
N N35 4 0.2728 0.0671 0.1042 1.0
N N36 4 0.4276 0.6797 0.0491 1.0
N N37 4 0.4426 0.7473 0.9483 1.0
O O38 4 0.0520 0.6484 0.6767 1.0
O O39 4 0.0657 0.2095 0.2273 1.0
O O40 4 0.2307 0.0962 0.0204 1.0
O O41 4 0.2563 0.0033 0.2005 1.0
]
|
[0.169,0.23,0.249,0.324,0.866,0.209,0.712,0.193,0.187,0.712,0.712,0.23,0.892,0.329,0.562,0.469,0.387,0.499,0.432,0.907,1.0,0.609,0.446,0.343,0.192,0.157,0.146,0.144,0.104,0.103,0.103,0.1,0.098,0.098,0.083,0.083,0.079,0.073,0.066,0.065]
|
COD
|
2020052
|
C6H18ClCoN6O4
|
data_[Co8H144C48N48Cl8O32]
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 [Pbca]
_cell_length_a [12.0288]
_cell_length_b [16.7032]
_cell_length_c [12.0743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH18C6N6ClO4]
_chemical_formula_sum '[Co8 H144 C48 N48 Cl8 O32]'
_cell_volume [2425.9617]
_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
[
Co Co0 8 0.2449 0.6357 0.8673 1.0
H H1 8 0.0062 0.6719 0.4875 1.0
H H2 8 0.0230 0.1630 0.4943 1.0
H H3 8 0.0271 0.5739 0.0105 1.0
H H4 8 0.0366 0.0811 0.0219 1.0
H H5 8 0.0541 0.5976 0.8361 1.0
H H6 8 0.0575 0.6853 0.8485 1.0
H H7 8 0.0632 0.0954 0.8461 1.0
H H8 8 0.0661 0.1834 0.8498 1.0
H H9 8 0.1225 0.6436 0.1469 1.0
H H10 8 0.1341 0.5217 0.4640 1.0
H H11 8 0.1428 0.1500 0.1501 1.0
H H12 8 0.1433 0.7187 0.0663 1.0
H H13 8 0.1650 0.2225 0.0655 1.0
H H14 8 0.1685 0.5172 0.0803 1.0
H H15 8 0.1783 0.5008 0.8387 1.0
H H16 8 0.2053 0.0039 0.8012 1.0
H H17 8 0.2060 0.0258 0.1228 1.0
H H18 8 0.2475 0.5721 0.4695 1.0
C C19 8 0.0449 0.6305 0.9939 1.0
C C20 8 0.0584 0.1361 0.0008 1.0
C C21 8 0.1375 0.6596 0.0694 1.0
C C22 8 0.1557 0.1638 0.0714 1.0
C C23 8 0.2162 0.5175 0.4625 1.0
C C24 8 0.2443 0.5341 0.0585 1.0
N N25 8 0.0830 0.6383 0.8771 1.0
N N26 8 0.0929 0.1382 0.8821 1.0
N N27 8 0.2429 0.6219 0.0291 1.0
N N28 8 0.2449 0.7463 0.3656 1.0
N N29 8 0.2459 0.6447 0.7092 1.0
N N30 8 0.2474 0.5189 0.8562 1.0
Cl Cl31 8 0.0003 0.0203 0.2480 1.0
O O32 8 0.1564 0.7084 0.3589 1.0
O O33 8 0.1574 0.6515 0.6578 1.0
O O34 8 0.1645 0.1436 0.6588 1.0
O O35 8 0.1660 0.2086 0.3619 1.0
]
|
[0.502,0.509,0.35,0.118,0.685,0.447,0.504,0.236,0.825,0.33,0.34,0.329,0.682,0.173,0.369,0.183,0.694,0.747,0.481,0.192,1.0,0.894,0.883,0.856,0.831,0.736,0.69,0.552,0.535,0.48,0.471,0.469,0.467,0.423,0.422,0.418,0.408,0.39,0.373,0.371]
|
COD
|
2240088
|
C15H10F2O2S
|
data_[H40C60S4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4826]
_cell_length_b [16.6307]
_cell_length_c [9.7493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C15S(OF)2]
_chemical_formula_sum '[H40 C60 S4 O8 F8]'
_cell_volume [1258.8148]
_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 0.0432 0.0554 0.6629 1.0
H H1 4 0.0839 0.1506 0.1794 1.0
H H2 4 0.1159 0.7049 0.9315 1.0
H H3 4 0.1280 0.6258 0.5636 1.0
H H4 4 0.1338 0.7324 0.1737 1.0
H H5 4 0.3097 0.1213 0.6750 1.0
H H6 4 0.3529 0.6755 0.3821 1.0
H H7 4 0.3932 0.2082 0.6807 1.0
H H8 4 0.4632 0.0615 0.3924 1.0
H H9 4 0.4949 0.6378 0.7123 1.0
C C10 4 0.0128 0.1041 0.1595 1.0
C C11 4 0.0326 0.0494 0.2731 1.0
C C12 4 0.0624 0.0194 0.7437 1.0
C C13 4 0.1113 0.5902 0.4827 1.0
C C14 4 0.1888 0.0333 0.8869 1.0
C C15 4 0.2042 0.6818 0.0171 1.0
C C16 4 0.2100 0.5217 0.5010 1.0
C C17 4 0.2157 0.6979 0.1603 1.0
C C18 4 0.3115 0.0965 0.9582 1.0
C C19 4 0.3254 0.6311 0.0035 1.0
C C20 4 0.3461 0.6639 0.2844 1.0
C C21 4 0.3897 0.1613 0.7403 1.0
C C22 4 0.3969 0.0752 0.1046 1.0
C C23 4 0.4561 0.5961 0.1225 1.0
C C24 4 0.4669 0.6130 0.2667 1.0
S S25 4 0.3184 0.1918 0.8819 1.0
O O26 4 0.1360 0.2177 0.8020 1.0
O O27 4 0.3384 0.0031 0.1335 1.0
F F28 4 0.1570 0.0654 0.4114 1.0
F F29 4 0.3142 0.6145 0.8639 1.0
]
|
[0.268,0.288,0.531,0.281,0.334,0.262,0.409,0.421,0.303,0.173,0.311,0.173,0.254,0.453,0.522,0.518,0.414,0.638,0.214,0.599,1.0,0.731,0.694,0.575,0.548,0.408,0.384,0.383,0.364,0.344,0.335,0.306,0.299,0.292,0.281,0.277,0.272,0.268,0.238,0.224]
|
COD
|
2015336
|
C30H39N3O7
|
data_[H39C30N3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2705]
_cell_length_b [9.7577]
_cell_length_c [13.2491]
_cell_angle_alpha [106.6479]
_cell_angle_beta [94.2733]
_cell_angle_gamma [105.7257]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H39C30N3O7]
_chemical_formula_sum '[H39 C30 N3 O7]'
_cell_volume [737.3579]
_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 1 0.0143 0.4589 0.2256 1.0
H H1 1 0.0225 0.4152 0.5918 1.0
H H2 1 0.0268 0.8283 0.5522 1.0
H H3 1 0.0816 0.0750 0.0160 1.0
H H4 1 0.1245 0.8718 0.0629 1.0
H H5 1 0.1388 0.4412 0.9285 1.0
H H6 1 0.1553 0.9098 0.6726 1.0
H H7 1 0.1815 0.4262 0.7546 1.0
H H8 1 0.2296 0.4088 0.0917 1.0
H H9 1 0.2298 0.6043 0.7786 1.0
H H10 1 0.2831 0.1512 0.2638 1.0
H H11 1 0.2874 0.3057 0.2434 1.0
H H12 1 0.3221 0.1786 0.9128 1.0
H H13 1 0.3366 0.8551 0.2935 1.0
H H14 1 0.3679 0.7627 0.3727 1.0
H H15 1 0.4105 0.7734 0.0092 1.0
H H16 1 0.4387 0.7184 0.2570 1.0
H H17 1 0.4991 0.2445 0.2281 1.0
H H18 1 0.5103 0.3238 0.6417 1.0
H H19 1 0.5140 0.9000 0.5430 1.0
H H20 1 0.5544 0.5497 0.3676 1.0
H H21 1 0.5913 0.6399 0.7457 1.0
H H22 1 0.6185 0.5773 0.0317 1.0
H H23 1 0.6520 0.8755 0.9072 1.0
H H24 1 0.6556 0.2095 0.8418 1.0
H H25 1 0.6716 0.4614 0.6122 1.0
H H26 1 0.6784 0.0211 0.2514 1.0
H H27 1 0.6957 0.5512 0.4739 1.0
H H28 1 0.7120 0.5466 0.1957 1.0
H H29 1 0.7590 0.2810 0.4188 1.0
H H30 1 0.7594 0.8501 0.3840 1.0
H H31 1 0.7633 0.4846 0.3600 1.0
H H32 1 0.7835 0.8853 0.2192 1.0
H H33 1 0.8239 0.1183 0.8617 1.0
H H34 1 0.8360 0.1104 0.4844 1.0
H H35 1 0.8605 0.4617 0.8001 1.0
H H36 1 0.8866 0.8504 0.6486 1.0
H H37 1 0.8904 0.6358 0.8591 1.0
H H38 1 0.9226 0.0398 0.3095 1.0
C C39 1 0.0239 0.8304 0.6265 1.0
C C40 1 0.0503 0.4624 0.9827 1.0
C C41 1 0.1047 0.4430 0.0799 1.0
C C42 1 0.1785 0.4866 0.6154 1.0
C C43 1 0.1897 0.6336 0.5944 1.0
C C44 1 0.1979 0.0340 0.9935 1.0
C C45 1 0.2235 0.9145 0.0214 1.0
C C46 1 0.2584 0.5135 0.7328 1.0
C C47 1 0.2934 0.3663 0.4524 1.0
C C48 1 0.3415 0.0959 0.9324 1.0
C C49 1 0.3782 0.2522 0.2702 1.0
C C50 1 0.3924 0.8563 0.9895 1.0
C C51 1 0.4316 0.8019 0.3176 1.0
C C52 1 0.4796 0.3381 0.3872 1.0
C C53 1 0.5077 0.5345 0.7405 1.0
C C54 1 0.5127 0.0380 0.8997 1.0
C C55 1 0.5192 0.1280 0.4465 1.0
C C56 1 0.5262 0.4245 0.6352 1.0
C C57 1 0.5358 0.9171 0.9290 1.0
C C58 1 0.6377 0.4953 0.3982 1.0
C C59 1 0.6665 0.9095 0.3634 1.0
C C60 1 0.6667 0.1081 0.8353 1.0
C C61 1 0.6791 0.0402 0.4649 1.0
C C62 1 0.6987 0.0785 0.6544 1.0
C C63 1 0.7433 0.5430 0.0434 1.0
C C64 1 0.7722 0.9693 0.2782 1.0
C C65 1 0.7987 0.5242 0.1409 1.0
C C66 1 0.8116 0.5319 0.8567 1.0
C C67 1 0.8692 0.5121 0.9631 1.0
C C68 1 0.9785 0.4730 0.1591 1.0
N N69 1 0.3376 0.4205 0.5601 1.0
N N70 1 0.6146 0.2573 0.4266 1.0
N N71 1 0.6265 0.9848 0.5536 1.0
O O72 1 0.0282 0.6859 0.6355 1.0
O O73 1 0.1107 0.3587 0.4051 1.0
O O74 1 0.3181 0.0848 0.4508 1.0
O O75 1 0.3253 0.6955 0.5505 1.0
O O76 1 0.5756 0.5029 0.8337 1.0
O O77 1 0.6029 0.0135 0.7245 1.0
O O78 1 0.8323 0.2036 0.6808 1.0
]
|
[0.369,0.34,0.318,0.426,0.182,0.449,0.35,0.237,0.227,0.487,0.236,0.168,0.22,0.528,0.226,0.165,0.493,0.233,0.259,0.5,1.0,0.952,0.764,0.753,0.66,0.636,0.61,0.552,0.536,0.526,0.486,0.477,0.469,0.454,0.451,0.435,0.425,0.409,0.408,0.362]
|
COD
|
2241691
|
C47H34Br4Cl8N4O8
|
data_[H68C94Br8N8Cl16O16]
loop_
_atom_type_symbol
_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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [12.9030]
_cell_length_b [13.7610]
_cell_length_c [18.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H34C47Br4N4(ClO)8]
_chemical_formula_sum '[H68 C94 Br8 N8 Cl16 O16]'
_cell_volume [2623.4778]
_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 0.0484 0.2076 0.4598 1.0
H H1 2 0.0764 0.0373 0.6298 1.0
H H2 2 0.0774 0.4256 0.7545 1.0
H H3 2 0.1068 0.3155 0.7445 1.0
H H4 2 0.1391 0.1203 0.4131 1.0
H H5 2 0.1464 0.3221 0.4445 1.0
H H6 2 0.2906 0.2315 0.2032 1.0
H H7 2 0.2973 0.2093 0.5276 1.0
H H8 2 0.3207 0.2252 0.3006 1.0
H H9 2 0.3435 0.0951 0.8816 1.0
H H10 2 0.3452 0.4346 0.9663 1.0
H H11 2 0.4902 0.3070 0.0006 1.0
H H12 2 0.4977 0.1923 0.8874 1.0
H H13 2 0.5317 0.0897 0.7798 1.0
H H14 2 0.5524 0.2200 0.7091 1.0
H H15 2 0.5573 0.1459 0.4835 1.0
H H16 2 0.5620 0.3240 0.5051 1.0
H H17 2 0.6013 0.3644 0.8918 1.0
H H18 2 0.6044 0.4778 0.4360 1.0
H H19 2 0.6297 0.0226 0.6260 1.0
H H20 2 0.6489 0.4062 0.6701 1.0
H H21 2 0.6852 0.1425 0.2482 1.0
H H22 2 0.6951 0.3188 0.2853 1.0
H H23 2 0.6983 0.0230 0.3584 1.0
H H24 2 0.7117 0.3222 0.1196 1.0
H H25 2 0.7156 0.1837 0.0129 1.0
H H26 2 0.7316 0.2339 0.7113 1.0
H H27 2 0.7469 0.3153 0.8642 1.0
H H28 2 0.7539 0.3653 0.4547 1.0
H H29 2 0.7819 0.0817 0.1334 1.0
H H30 2 0.7908 0.4691 0.1993 1.0
H H31 2 0.8996 0.4273 0.8825 1.0
H H32 2 0.9011 0.1200 0.7875 1.0
H H33 2 0.9711 0.0433 0.1068 1.0
C C34 2 0.0001 0.0241 0.6287 1.0
C C35 2 0.0519 0.0075 0.4257 1.0
C C36 2 0.0532 0.3570 0.7542 1.0
C C37 2 0.0727 0.4144 0.4876 1.0
C C38 2 0.1101 0.0812 0.9720 1.0
C C39 2 0.1375 0.4884 0.5544 1.0
C C40 2 0.2365 0.0828 0.0032 1.0
C C41 2 0.2623 0.0081 0.4789 1.0
C C42 2 0.2635 0.4904 0.5827 1.0
C C43 2 0.2815 0.4179 0.5365 1.0
C C44 2 0.3468 0.2005 0.2635 1.0
C C45 2 0.3770 0.0421 0.4948 1.0
C C46 2 0.3901 0.3949 0.5427 1.0
C C47 2 0.4116 0.1407 0.5028 1.0
C C48 2 0.4157 0.3014 0.5251 1.0
C C49 2 0.4326 0.0913 0.9321 1.0
C C50 2 0.4353 0.4412 0.0142 1.0
C C51 2 0.4731 0.0270 0.0035 1.0
C C52 2 0.4845 0.4724 0.5660 1.0
C C53 2 0.5055 0.1810 0.4952 1.0
C C54 2 0.5086 0.2787 0.5075 1.0
C C55 2 0.5222 0.3653 0.0350 1.0
C C56 2 0.5238 0.1494 0.9358 1.0
C C57 2 0.6026 0.0215 0.0782 1.0
C C58 2 0.6070 0.0960 0.7821 1.0
C C59 2 0.6160 0.4640 0.6349 1.0
C C60 2 0.6191 0.1724 0.7398 1.0
C C61 2 0.6534 0.1442 0.0107 1.0
C C62 2 0.6539 0.3744 0.1049 1.0
C C63 2 0.6626 0.4094 0.8988 1.0
C C64 2 0.6645 0.4969 0.4250 1.0
C C65 2 0.6932 0.0828 0.0818 1.0
C C66 2 0.7002 0.4612 0.1532 1.0
C C67 2 0.7054 0.0288 0.8278 1.0
C C68 2 0.7259 0.1808 0.7415 1.0
C C69 2 0.7485 0.3801 0.8824 1.0
C C70 2 0.7532 0.4296 0.4358 1.0
C C71 2 0.7589 0.1765 0.2967 1.0
C C72 2 0.7654 0.2742 0.3165 1.0
C C73 2 0.8155 0.0350 0.8304 1.0
C C74 2 0.8269 0.1134 0.7865 1.0
C C75 2 0.8394 0.4476 0.8930 1.0
C C76 2 0.8422 0.4564 0.4187 1.0
C C77 2 0.8849 0.1366 0.3636 1.0
C C78 2 0.8936 0.2964 0.3906 1.0
C C79 2 0.9213 0.0384 0.3759 1.0
C C80 2 0.9402 0.3882 0.4338 1.0
Br Br81 2 0.0381 0.1759 0.0025 1.0
Br Br82 2 0.0795 0.4425 0.1095 1.0
Br Br83 2 0.3561 0.1795 0.0731 1.0
Br Br84 2 0.3962 0.4384 0.1828 1.0
N N85 2 0.1487 0.0609 0.4339 1.0
N N86 2 0.1627 0.3717 0.4800 1.0
N N87 2 0.3586 0.2157 0.5205 1.0
N N88 2 0.9645 0.2123 0.4161 1.0
Cl Cl89 2 0.0332 0.2695 0.2519 1.0
Cl Cl90 2 0.0460 0.0330 0.7371 1.0
Cl Cl91 2 0.0901 0.3297 0.8589 1.0
Cl Cl92 2 0.2456 0.2248 0.6657 1.0
Cl Cl93 2 0.3256 0.0744 0.2517 1.0
Cl Cl94 2 0.5116 0.2315 0.3160 1.0
Cl Cl95 2 0.8748 0.1044 0.5526 1.0
Cl Cl96 2 0.8926 0.3405 0.6663 1.0
O O97 2 0.0150 0.3723 0.2543 1.0
O O98 2 0.0658 0.2469 0.1935 1.0
O O99 2 0.1374 0.2403 0.3439 1.0
O O100 2 0.1388 0.2868 0.6362 1.0
O O101 2 0.2142 0.1716 0.5865 1.0
O O102 2 0.2681 0.1571 0.7323 1.0
O O103 2 0.3609 0.2791 0.7005 1.0
O O104 2 0.9160 0.2212 0.2230 1.0
]
|
[0.322,0.288,0.322,0.386,0.386,0.241,0.263,0.206,0.241,0.206,0.304,0.296,0.287,0.277,0.361,0.278,0.278,0.426,0.361,0.327,1.0,0.796,0.751,0.697,0.68,0.61,0.586,0.556,0.545,0.518,0.503,0.489,0.475,0.474,0.467,0.464,0.437,0.423,0.411,0.397]
|
COD
|
2219496
|
C24H19Ce2N3O14
|
data_[Ce8H76C96N12O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.2360]
_cell_length_b [8.0600]
_cell_length_c [25.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ce2H19C24N3O14]
_chemical_formula_sum '[Ce8 H76 C96 N12 O56]'
_cell_volume [2531.6308]
_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
[
Ce Ce0 8 0.1945 0.4618 0.9050 1.0
H H1 8 0.0097 0.3772 0.0487 1.0
H H2 8 0.0214 0.0885 0.0365 1.0
H H3 8 0.0329 0.3860 0.0998 1.0
H H4 8 0.0462 0.2843 0.7689 1.0
H H5 8 0.1042 0.4466 0.6571 1.0
H H6 8 0.1261 0.0283 0.8005 1.0
H H7 8 0.1531 0.1387 0.6607 1.0
H H8 8 0.1531 0.4128 0.1797 1.0
H H9 8 0.1576 0.3684 0.5652 1.0
H H10 4 0.0000 0.4022 0.2500 1.0
C C11 8 0.0365 0.1272 0.8932 1.0
C C12 8 0.0714 0.0436 0.5989 1.0
C C13 8 0.0727 0.2018 0.2815 1.0
C C14 8 0.0748 0.0286 0.2807 1.0
C C15 8 0.0823 0.0614 0.0564 1.0
C C16 8 0.1425 0.3023 0.3173 1.0
C C17 8 0.1607 0.0719 0.6314 1.0
C C18 8 0.1837 0.1262 0.0435 1.0
C C19 8 0.1935 0.2357 0.9972 1.0
C C20 8 0.2262 0.4078 0.5747 1.0
C C21 8 0.2384 0.4998 0.1199 1.0
C C22 4 0.0000 0.0599 0.7500 1.0
C C23 4 0.0000 0.2868 0.2500 1.0
N N24 8 0.1463 0.4699 0.1516 1.0
N N25 4 0.0000 0.2310 0.7500 1.0
O O26 8 0.0193 0.3957 0.4218 1.0
O O27 8 0.0391 0.2703 0.8736 1.0
O O28 8 0.1191 0.3402 0.9883 1.0
O O29 8 0.1200 0.0509 0.9085 1.0
O O30 8 0.1324 0.4577 0.3162 1.0
O O31 8 0.2069 0.2352 0.3498 1.0
O O32 8 0.2245 0.2778 0.4667 1.0
]
|
[0.282,0.371,0.223,0.688,0.64,0.161,0.144,0.379,0.388,0.422,0.333,0.567,0.486,0.603,0.769,0.324,0.513,0.462,0.687,0.245,1.0,0.941,0.923,0.908,0.87,0.797,0.774,0.773,0.635,0.6,0.596,0.584,0.581,0.571,0.509,0.497,0.497,0.442,0.441,0.441]
|
COD
|
2202904
|
C5H10O3S2
|
data_[H40C20S8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4429]
_cell_length_b [6.3787]
_cell_length_c [8.8867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C5S2O3]
_chemical_formula_sum '[H40 C20 S8 O12]'
_cell_volume [808.0352]
_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 0.0251 0.0474 0.1915 1.0
H H1 4 0.0889 0.5174 0.8449 1.0
H H2 4 0.1240 0.1650 0.8040 1.0
H H3 4 0.1450 0.2140 0.6410 1.0
H H4 4 0.2860 0.5190 0.6010 1.0
H H5 4 0.3150 0.7460 0.8770 1.0
H H6 4 0.3320 0.6590 0.2230 1.0
H H7 4 0.4519 0.1757 0.5881 1.0
H H8 4 0.4702 0.7352 0.4983 1.0
H H9 4 0.4948 0.6178 0.3549 1.0
C C10 4 0.0895 0.0274 0.2408 1.0
C C11 4 0.1429 0.2279 0.2396 1.0
C C12 4 0.2636 0.5610 0.7027 1.0
C C13 4 0.3306 0.7208 0.7822 1.0
C C14 4 0.4889 0.7472 0.9002 1.0
S S15 4 0.1455 0.6682 0.6405 1.0
S S16 4 0.2625 0.1726 0.3217 1.0
O O17 4 0.1230 0.6164 0.4742 1.0
O O18 4 0.2598 0.0965 0.4804 1.0
O O19 4 0.4201 0.6273 0.8048 1.0
]
|
[0.367,0.209,0.448,0.291,0.391,0.291,0.399,0.247,0.311,0.813,0.827,0.296,0.904,0.486,0.671,0.825,0.66,0.983,0.667,0.247,1.0,0.439,0.35,0.204,0.199,0.165,0.164,0.163,0.163,0.154,0.134,0.119,0.115,0.111,0.109,0.104,0.1,0.096,0.094,0.089]
|
COD
|
2203974
|
C36H54N2O8Zr2
|
data_[Zr8H216C144N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8510]
_cell_length_b [12.8900]
_cell_length_c [16.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrH27C18NO4]
_chemical_formula_sum '[Zr8 H216 C144 N8 O32]'
_cell_volume [4019.0389]
_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
[
Zr Zr0 8 0.2386 0.1359 0.0549 1.0
H H1 8 0.0027 0.3434 0.1593 1.0
H H2 8 0.0100 0.3383 0.4859 1.0
H H3 8 0.0249 0.2026 0.8742 1.0
H H4 8 0.0556 0.0188 0.4163 1.0
H H5 8 0.0559 0.0772 0.5031 1.0
H H6 8 0.0574 0.1429 0.4203 1.0
H H7 8 0.0670 0.3060 0.9107 1.0
H H8 8 0.0723 0.4420 0.2825 1.0
H H9 8 0.0735 0.2054 0.9699 1.0
H H10 8 0.0809 0.3975 0.6362 1.0
H H11 8 0.0832 0.2001 0.7522 1.0
H H12 8 0.0858 0.0954 0.2346 1.0
H H13 8 0.0941 0.0674 0.1422 1.0
H H14 8 0.1128 0.2464 0.1681 1.0
H H15 8 0.1252 0.3035 0.7887 1.0
H H16 8 0.1294 0.1151 0.8811 1.0
H H17 8 0.1558 0.0409 0.2252 1.0
H H18 8 0.1573 0.2428 0.3161 1.0
H H19 8 0.1657 0.0822 0.4245 1.0
H H20 8 0.1667 0.2016 0.7744 1.0
H H21 8 0.1684 0.1623 0.5845 1.0
H H22 8 0.1699 0.2280 0.5017 1.0
H H23 8 0.1732 0.4943 0.7176 1.0
H H24 8 0.2095 0.3047 0.2739 1.0
H H25 8 0.2273 0.1883 0.3067 1.0
H H26 8 0.2344 0.1546 0.5461 1.0
H H27 8 0.2405 0.4052 0.1500 1.0
C C28 8 0.0339 0.3820 0.3777 1.0
C C29 8 0.0412 0.3787 0.4639 1.0
C C30 8 0.0684 0.2300 0.9117 1.0
C C31 8 0.0734 0.0791 0.4523 1.0
C C32 8 0.0790 0.4409 0.3425 1.0
C C33 8 0.0952 0.4356 0.5195 1.0
C C34 8 0.1093 0.4370 0.6092 1.0
C C35 8 0.1188 0.0907 0.1996 1.0
C C36 8 0.1259 0.2275 0.7911 1.0
C C37 8 0.1300 0.1927 0.8808 1.0
C C38 8 0.1328 0.4971 0.3945 1.0
C C39 8 0.1403 0.4958 0.4844 1.0
C C40 8 0.1505 0.0765 0.4781 1.0
C C41 8 0.1510 0.1964 0.1945 1.0
C C42 8 0.1632 0.4944 0.6572 1.0
C C43 8 0.1835 0.1624 0.5320 1.0
C C44 8 0.1896 0.2365 0.2801 1.0
C C45 8 0.2037 0.4463 0.1161 1.0
N N46 8 0.1934 0.4446 0.0324 1.0
O O47 8 0.1762 0.0201 0.0154 1.0
O O48 8 0.1783 0.4464 0.8666 1.0
O O49 8 0.1943 0.2264 0.9422 1.0
O O50 8 0.1971 0.1888 0.1415 1.0
]
|
[0.184,0.125,0.375,0.471,0.432,0.311,0.418,0.697,0.105,0.239,0.722,0.3,0.238,0.861,0.251,0.552,0.165,0.648,0.647,0.345,1.0,0.871,0.692,0.611,0.589,0.584,0.464,0.459,0.447,0.426,0.389,0.376,0.373,0.361,0.358,0.335,0.311,0.304,0.296,0.295]
|
COD
|
2022683
|
C18H26O6
|
data_[H78C54O18]
loop_
_atom_type_symbol
_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 [P1]
_cell_length_a [9.4726]
_cell_length_b [10.3000]
_cell_length_c [15.3583]
_cell_angle_alpha [73.3780]
_cell_angle_beta [88.3820]
_cell_angle_gamma [86.4000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H13(C3O)3]
_chemical_formula_sum '[H78 C54 O18]'
_cell_volume [1432.9421]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0169 0.3755 0.4942 1.0
H H1 1 0.0210 0.9953 0.8453 1.0
H H2 1 0.0531 0.1650 0.1694 1.0
H H3 1 0.0696 0.2781 0.7474 1.0
H H4 1 0.0872 0.6722 0.3307 1.0
H H5 1 0.0944 0.0201 0.7471 1.0
H H6 1 0.0993 0.9324 0.6017 1.0
H H7 1 0.1025 0.9698 0.4520 1.0
H H8 1 0.1066 0.0850 0.2694 1.0
H H9 1 0.1252 0.6132 0.8343 1.0
H H10 1 0.1339 0.4805 0.0130 1.0
H H11 1 0.1412 0.3390 0.2863 1.0
H H12 1 0.1494 0.3719 0.5574 1.0
H H13 1 0.1494 0.7398 0.1488 1.0
H H14 1 0.1521 0.9421 0.9700 1.0
H H15 1 0.1715 0.4004 0.4501 1.0
H H16 1 0.1773 0.1437 0.0166 1.0
H H17 1 0.2819 0.2563 0.8355 1.0
H H18 1 0.3033 0.6804 0.5926 1.0
H H19 1 0.3045 0.3265 0.2588 1.0
H H20 1 0.3064 0.0533 0.5363 1.0
H H21 1 0.3262 0.7567 0.9943 1.0
H H22 1 0.3263 0.2911 0.9267 1.0
H H23 1 0.3304 0.1680 0.5852 1.0
H H24 1 0.3435 0.8781 0.3926 1.0
H H25 1 0.3464 0.9377 0.2843 1.0
H H26 1 0.3530 0.1996 0.4777 1.0
H H27 1 0.3579 0.5827 0.1706 1.0
H H28 1 0.3587 0.9548 0.0481 1.0
H H29 1 0.3837 0.7921 0.1971 1.0
H H30 1 0.4139 0.4965 0.4072 1.0
H H31 1 0.4159 0.7407 0.8619 1.0
H H32 1 0.4290 0.4758 0.7564 1.0
H H33 1 0.4648 0.8940 0.8384 1.0
H H34 1 0.4671 0.2555 0.1517 1.0
H H35 1 0.4738 0.5435 0.9925 1.0
H H36 1 0.4997 0.4970 0.5915 1.0
H H37 1 0.5338 0.1647 0.3439 1.0
H H38 1 0.5341 0.5315 0.8154 1.0
H H39 1 0.5436 0.1150 0.7986 1.0
H H40 1 0.5466 0.9051 0.6339 1.0
H H41 1 0.5659 0.5610 0.3989 1.0
H H42 1 0.5687 0.6079 0.2486 1.0
H H43 1 0.5726 0.4948 0.0801 1.0
H H44 1 0.5844 0.4055 0.7785 1.0
H H45 1 0.6016 0.8337 0.5573 1.0
H H46 1 0.6151 0.9719 0.0333 1.0
H H47 1 0.6163 0.6016 0.5445 1.0
H H48 1 0.6338 0.4891 0.9829 1.0
H H49 1 0.6592 0.1089 0.9605 1.0
H H50 1 0.6640 0.4556 0.6105 1.0
H H51 1 0.6691 0.1713 0.2783 1.0
H H52 1 0.6701 0.2300 0.5385 1.0
H H53 1 0.6894 0.1381 0.3857 1.0
H H54 1 0.7167 0.7959 0.7334 1.0
H H55 1 0.7598 0.8474 0.3413 1.0
H H56 1 0.7667 0.6516 0.0959 1.0
H H57 1 0.7850 0.4832 0.3076 1.0
H H58 1 0.7922 0.7823 0.0121 1.0
H H59 1 0.7997 0.3365 0.9052 1.0
H H60 1 0.8132 0.9945 0.1589 1.0
H H61 1 0.8177 0.2172 0.5892 1.0
H H62 1 0.8224 0.3780 0.2500 1.0
H H63 1 0.8316 0.6336 0.0025 1.0
H H64 1 0.8476 0.3331 0.3574 1.0
H H65 1 0.8751 0.4774 0.8732 1.0
H H66 1 0.8776 0.9785 0.6778 1.0
H H67 1 0.8983 0.5947 0.5753 1.0
H H68 1 0.9000 0.8787 0.1257 1.0
H H69 1 0.9026 0.2713 0.7656 1.0
H H70 1 0.9068 0.3747 0.9715 1.0
H H71 1 0.9275 0.0350 0.0784 1.0
H H72 1 0.9332 0.6640 0.4702 1.0
H H73 1 0.9392 0.7601 0.6617 1.0
H H74 1 0.9413 0.1208 0.2510 1.0
H H75 1 0.9425 0.0343 0.4434 1.0
H H76 1 0.9725 0.4151 0.7339 1.0
H H77 1 0.9742 0.6887 0.2513 1.0
C C78 1 0.0083 0.3140 0.8683 1.0
C C79 1 0.0180 0.9615 0.2045 1.0
C C80 1 0.0256 0.0047 0.5731 1.0
C C81 1 0.0309 0.0948 0.2254 1.0
C C82 1 0.0363 0.0364 0.4696 1.0
C C83 1 0.0487 0.7341 0.2735 1.0
C C84 1 0.0903 0.6724 0.5538 1.0
C C85 1 0.1055 0.9711 0.8124 1.0
C C86 1 0.1132 0.8240 0.8239 1.0
C C87 1 0.1180 0.3501 0.5033 1.0
C C88 1 0.1198 0.7073 0.8296 1.0
C C89 1 0.1431 0.1998 0.5157 1.0
C C90 1 0.1549 0.4568 0.0760 1.0
C C91 1 0.1668 0.7752 0.2015 1.0
C C92 1 0.1723 0.1471 0.9511 1.0
C C93 1 0.1808 0.4275 0.1538 1.0
C C94 1 0.2085 0.6769 0.5753 1.0
C C95 1 0.2188 0.3889 0.2497 1.0
C C96 1 0.2229 0.0091 0.9395 1.0
C C97 1 0.2465 0.2702 0.8937 1.0
C C98 1 0.2967 0.1509 0.5300 1.0
C C99 1 0.3156 0.7304 0.2369 1.0
C C100 1 0.3554 0.5849 0.2353 1.0
C C101 1 0.3656 0.9579 0.9824 1.0
C C102 1 0.3807 0.8610 0.3358 1.0
C C103 1 0.4087 0.8150 0.9767 1.0
C C104 1 0.4691 0.8041 0.8844 1.0
C C105 1 0.4966 0.2044 0.1112 1.0
C C106 1 0.5001 0.5369 0.2755 1.0
C C107 1 0.5095 0.4969 0.3793 1.0
C C108 1 0.5279 0.4917 0.7649 1.0
C C109 1 0.5331 0.1412 0.0611 1.0
C C110 1 0.5352 0.8555 0.3367 1.0
C C111 1 0.5704 0.5399 0.0146 1.0
C C112 1 0.5798 0.0640 0.9981 1.0
C C113 1 0.5836 0.5878 0.6792 1.0
C C114 1 0.5864 0.8195 0.6234 1.0
C C115 1 0.5916 0.5305 0.5995 1.0
C C116 1 0.5940 0.1288 0.7426 1.0
C C117 1 0.6185 0.6827 0.9964 1.0
C C118 1 0.6321 0.1904 0.3339 1.0
C C119 1 0.6383 0.3393 0.3243 1.0
C C120 1 0.6558 0.1457 0.6739 1.0
C C121 1 0.6594 0.8510 0.3393 1.0
C C122 1 0.7218 0.7705 0.6752 1.0
C C123 1 0.7308 0.1699 0.5867 1.0
C C124 1 0.7649 0.6880 0.0296 1.0
C C125 1 0.7862 0.3876 0.3084 1.0
C C126 1 0.8592 0.8161 0.6256 1.0
C C127 1 0.8814 0.9649 0.6159 1.0
C C128 1 0.8868 0.3816 0.9080 1.0
C C129 1 0.9047 0.9680 0.1358 1.0
C C130 1 0.9412 0.6735 0.5322 1.0
C C131 1 0.9863 0.3202 0.7702 1.0
O O132 1 0.0281 0.1754 0.9217 1.0
O O133 1 0.0578 0.1302 0.5897 1.0
O O134 1 0.0876 0.1691 0.4391 1.0
O O135 1 0.1349 0.3754 0.8790 1.0
O O136 1 0.1527 0.9208 0.1736 1.0
O O137 1 0.2292 0.0140 0.8458 1.0
O O138 1 0.2453 0.5023 0.2819 1.0
O O139 1 0.3274 0.7383 0.3276 1.0
O O140 1 0.4687 0.0526 0.9397 1.0
O O141 1 0.4960 0.7101 0.6611 1.0
O O142 1 0.5220 0.7601 0.0389 1.0
O O143 1 0.5454 0.4137 0.2538 1.0
O O144 1 0.5767 0.3643 0.4044 1.0
O O145 1 0.6117 0.7541 0.9031 1.0
O O146 1 0.7221 0.6252 0.6948 1.0
O O147 1 0.7685 0.0462 0.5637 1.0
O O148 1 0.8645 0.7956 0.5371 1.0
O O149 1 0.9939 0.8592 0.2871 1.0
]
|
[0.207,0.348,0.348,0.39,0.39,0.256,0.256,0.323,0.323,0.226,0.301,0.301,0.226,0.427,0.427,0.239,0.14,0.472,0.192,0.603,1.0,0.898,0.866,0.829,0.822,0.63,0.629,0.628,0.622,0.602,0.601,0.596,0.596,0.549,0.543,0.508,0.506,0.504,0.5,0.498]
|
COD
|
2011079
|
CrH24O20RbS2
|
data_[Rb4Cr4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.2960]
_cell_length_b [12.2960]
_cell_length_c [12.2960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RbCrH24(SO10)2]
_chemical_formula_sum '[Rb4 Cr4 H96 S8 O80]'
_cell_volume [1859.0521]
_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
[
Rb Rb0 4 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.0000 0.5000 1.0
H H2 24 0.0050 0.6910 0.7180 1.0
H H3 24 0.0200 0.5390 0.8000 1.0
H H4 24 0.0320 0.0660 0.3080 1.0
H H5 24 0.1056 0.6730 0.7120 1.0
S S6 8 0.1867 0.1867 0.1867 1.0
O O7 24 0.0109 0.0125 0.3414 1.0
O O8 24 0.0477 0.6429 0.7004 1.0
O O9 24 0.0761 0.1827 0.2308 1.0
O O10 8 0.2456 0.7456 0.7544 1.0
]
|
[0.322,0.491,0.519,0.227,0.362,0.714,0.597,0.691,0.519,0.352,0.621,0.422,0.691,0.882,0.397,0.903,0.461,0.621,0.757,0.301,1.0,0.895,0.816,0.761,0.547,0.463,0.407,0.313,0.304,0.292,0.278,0.277,0.276,0.251,0.251,0.249,0.246,0.243,0.191,0.18]
|
COD
|
2208493
|
C18H19NO
|
data_[H76C72N4O4]
loop_
_atom_type_symbol
_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 [10.0460]
_cell_length_b [9.3900]
_cell_length_c [17.0944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18NO]
_chemical_formula_sum '[H76 C72 N4 O4]'
_cell_volume [1482.3254]
_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 0.0378 0.0065 0.6560 1.0
H H1 4 0.0434 0.2336 0.3600 1.0
H H2 4 0.0721 0.5768 0.0867 1.0
H H3 4 0.0809 0.6730 0.4873 1.0
H H4 4 0.1142 0.0801 0.1245 1.0
H H5 4 0.1185 0.7168 0.6741 1.0
H H6 4 0.1255 0.0978 0.2603 1.0
H H7 4 0.2363 0.0899 0.7789 1.0
H H8 4 0.2392 0.2151 0.5746 1.0
H H9 4 0.2556 0.7033 0.8256 1.0
H H10 4 0.2616 0.0585 0.0313 1.0
H H11 4 0.2674 0.7220 0.9624 1.0
H H12 4 0.3092 0.0243 0.5153 1.0
H H13 4 0.3098 0.5830 0.1788 1.0
H H14 4 0.3583 0.0197 0.9316 1.0
H H15 4 0.3623 0.6061 0.7131 1.0
H H16 4 0.4119 0.0606 0.4183 1.0
H H17 4 0.4321 0.0460 0.2308 1.0
H H18 4 0.4874 0.5720 0.8011 1.0
C C19 4 0.0396 0.1244 0.1345 1.0
C C20 4 0.0460 0.1351 0.2156 1.0
C C21 4 0.0545 0.7083 0.1776 1.0
C C22 4 0.0633 0.7004 0.2675 1.0
C C23 4 0.0769 0.6789 0.4321 1.0
C C24 4 0.0955 0.5699 0.1473 1.0
C C25 4 0.1804 0.7469 0.8353 1.0
C C26 4 0.1875 0.7423 0.4172 1.0
C C27 4 0.2778 0.2298 0.5340 1.0
C C28 4 0.2919 0.1356 0.0083 1.0
C C29 4 0.3004 0.0555 0.7563 1.0
C C30 4 0.3210 0.1165 0.4993 1.0
C C31 4 0.3507 0.1121 0.9489 1.0
C C32 4 0.3817 0.1384 0.4408 1.0
C C33 4 0.3984 0.2252 0.9149 1.0
C C34 4 0.4400 0.1005 0.7932 1.0
C C35 4 0.4506 0.5540 0.7410 1.0
C C36 4 0.4840 0.2024 0.8609 1.0
N N37 4 0.2473 0.5339 0.1905 1.0
O O38 4 0.4043 0.7263 0.1205 1.0
]
|
[0.254,0.279,0.275,0.329,0.2,0.226,0.246,0.322,0.215,0.36,0.37,0.37,0.367,0.291,0.339,0.468,0.555,0.581,0.245,0.355,1.0,0.559,0.518,0.403,0.331,0.328,0.321,0.318,0.318,0.304,0.297,0.292,0.286,0.28,0.21,0.21,0.2,0.2,0.193,0.156]
|
COD
|
2017849
|
C10H28Cl2CoN5O13
|
data_[Co2H56C20N10Cl4O26]
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]
_cell_length_a [11.6507]
_cell_length_b [8.7600]
_cell_length_c [11.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CoH28C10N5Cl2O13]
_chemical_formula_sum '[Co2 H56 C20 N10 Cl4 O26]'
_cell_volume [1096.0464]
_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 0.3898 0.0923 0.7524 1.0
H H1 2 0.0544 0.3920 0.6915 1.0
H H2 2 0.0812 0.4305 0.1014 1.0
H H3 2 0.0959 0.7873 0.9205 1.0
H H4 2 0.1048 0.2611 0.0701 1.0
H H5 2 0.1082 0.7286 0.0513 1.0
H H6 2 0.1346 0.9005 0.0333 1.0
H H7 2 0.1405 0.5164 0.7816 1.0
H H8 2 0.1738 0.1425 0.7161 1.0
H H9 2 0.1752 0.8492 0.6892 1.0
H H10 2 0.1789 0.1801 0.4228 1.0
H H11 2 0.1924 0.1922 0.6058 1.0
H H12 2 0.2168 0.0579 0.3764 1.0
H H13 2 0.2469 0.4184 0.6703 1.0
H H14 2 0.2592 0.7095 0.6878 1.0
H H15 2 0.2684 0.9348 0.5762 1.0
H H16 2 0.2757 0.7850 0.8892 1.0
H H17 2 0.2871 0.5585 0.2220 1.0
H H18 2 0.2923 0.0322 0.8945 1.0
H H19 2 0.3436 0.7084 0.1910 1.0
H H20 2 0.3734 0.1697 0.5476 1.0
H H21 2 0.3859 0.8554 0.6454 1.0
H H22 2 0.4041 0.7667 0.8761 1.0
H H23 2 0.4044 0.5245 0.0963 1.0
H H24 2 0.4051 0.7041 0.4038 1.0
H H25 2 0.4248 0.9938 0.9565 1.0
H H26 2 0.4362 0.4181 0.2004 1.0
H H27 2 0.4366 0.2923 0.6342 1.0
H H28 2 0.4544 0.5354 0.4113 1.0
C C29 2 0.0527 0.3507 0.0389 1.0
C C30 2 0.0840 0.8130 0.9946 1.0
C C31 2 0.1243 0.3265 0.8718 1.0
C C32 2 0.1317 0.4078 0.7641 1.0
C C33 2 0.2417 0.3527 0.7357 1.0
C C34 2 0.2610 0.8150 0.7137 1.0
C C35 2 0.3274 0.8259 0.8490 1.0
C C36 2 0.3641 0.3658 0.8484 1.0
C C37 2 0.3643 0.6103 0.2327 1.0
C C38 2 0.4438 0.6317 0.3674 1.0
N N39 2 0.2259 0.1929 0.6896 1.0
N N40 2 0.3232 0.9086 0.6529 1.0
N N41 2 0.3570 0.9875 0.8841 1.0
N N42 2 0.4328 0.1904 0.6235 1.0
N N43 2 0.4377 0.5169 0.1799 1.0
Cl Cl44 2 0.0974 0.5050 0.3961 0.398
Cl Cl45 2 0.1103 0.5471 0.4009 0.602
Cl Cl46 2 0.4148 0.0984 0.2777 1.0
O O47 2 0.0066 0.5400 0.2839 0.602
O O48 2 0.0333 0.3800 0.3214 0.398
O O49 2 0.0430 0.5740 0.4658 0.398
O O50 2 0.0557 0.4030 0.9200 1.0
O O51 2 0.0653 0.5600 0.4922 0.602
O O52 2 0.1168 0.6000 0.3036 0.398
O O53 2 0.1670 0.0841 0.4106 1.0
O O54 2 0.1681 0.6870 0.3949 0.602
O O55 2 0.1704 0.2077 0.9104 1.0
O O56 2 0.1975 0.4260 0.4287 0.602
O O57 2 0.2246 0.4740 0.4744 0.398
O O58 2 0.3244 0.9971 0.2696 0.549
O O59 2 0.3617 0.9960 0.3452 0.451
O O60 2 0.3642 0.0620 0.1538 0.451
O O61 2 0.3829 0.4753 0.9194 1.0
O O62 2 0.3969 0.1455 0.1491 0.549
O O63 2 0.4149 0.2379 0.3358 1.0
O O64 2 0.4469 0.2621 0.8588 1.0
O O65 2 0.4592 0.5408 0.6714 1.0
]
|
[0.244,0.388,0.458,0.263,0.204,0.262,0.184,0.184,0.216,0.216,0.6,0.17,0.237,0.488,0.385,0.304,0.353,0.359,0.417,0.479,1.0,0.917,0.843,0.739,0.72,0.716,0.645,0.614,0.587,0.573,0.451,0.433,0.43,0.426,0.426,0.419,0.416,0.408,0.403,0.395]
|
COD
|
2244073
|
C12H18ClN3NiS
|
data_[Ni4H72.0C48S4N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8601]
_cell_length_b [9.8884]
_cell_length_c [18.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH18C12SN3Cl]
_chemical_formula_sum '[Ni4 H72.0 C48 S4 N12 Cl4]'
_cell_volume [1397.6146]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0987 0.6397 0.1147 1.0
H H1 4 0.0036 0.5830 0.3706 1.0
H H2 4 0.0423 0.0440 0.3013 1.0
H H3 4 0.0528 0.6700 0.2318 1.0
H H4 4 0.1530 0.0630 0.7820 0.864
H H5 4 0.1698 0.7363 0.4368 1.0
H H6 4 0.1699 0.0937 0.7448 0.136
H H7 4 0.1875 0.1428 0.6384 0.136
H H8 4 0.2138 0.5228 0.3072 0.136
H H9 4 0.2152 0.1330 0.6682 0.864
H H10 4 0.2467 0.1020 0.5659 0.136
H H11 4 0.2549 0.5510 0.6699 1.0
H H12 4 0.2673 0.0920 0.5693 0.864
H H13 4 0.2746 0.5630 0.2896 0.864
H H14 4 0.3087 0.5094 0.0090 0.136
H H15 4 0.3193 0.5690 0.9793 0.864
H H16 4 0.3899 0.1583 0.6380 0.136
H H17 4 0.3983 0.6507 0.9961 0.136
H H18 4 0.4035 0.1050 0.7285 0.864
H H19 4 0.4169 0.6323 0.2499 0.136
H H20 4 0.4218 0.0890 0.2898 0.864
H H21 4 0.4245 0.1031 0.0015 1.0
H H22 4 0.4295 0.6810 0.2335 0.864
H H23 4 0.4335 0.6650 0.0385 0.864
H H24 4 0.4441 0.0467 0.3791 0.136
H H25 4 0.4637 0.5300 0.6037 1.0
H H26 4 0.4665 0.0255 0.7488 0.136
H H27 4 0.4741 0.7160 0.1561 0.864
H H28 4 0.4826 0.0530 0.5956 0.864
H H29 4 0.4835 0.6963 0.1309 0.136
C C30 4 0.0512 0.1638 0.0410 1.0
C C31 4 0.0850 0.0802 0.1049 1.0
C C32 4 0.1077 0.7430 0.4745 1.0
C C33 4 0.1767 0.1693 0.9996 1.0
C C34 4 0.1975 0.5035 0.2538 1.0
C C35 4 0.2360 0.0053 0.1282 1.0
C C36 4 0.2826 0.1036 0.6204 0.136
C C37 4 0.2917 0.0624 0.7023 0.864
C C38 4 0.3334 0.0946 0.0260 1.0
C C39 4 0.3353 0.6028 0.0277 1.0
C C40 4 0.3599 0.0122 0.5840 0.864
C C41 4 0.3614 0.0147 0.0887 1.0
C C42 4 0.3723 0.5424 0.2299 0.136
C C43 4 0.4486 0.6034 0.1131 0.136
C C44 4 0.4646 0.6392 0.1915 0.864
S S45 4 0.1542 0.2371 0.4187 1.0
N N46 4 0.0524 0.5885 0.2070 1.0
N N47 4 0.1699 0.6764 0.0297 1.0
N N48 4 0.3205 0.5442 0.1507 1.0
Cl Cl49 4 0.2196 0.6574 0.8106 1.0
]
|
[0.347,0.363,0.544,0.5,0.519,0.385,0.564,0.321,0.336,0.344,0.441,0.38,0.426,0.482,0.602,0.269,0.176,0.516,0.446,0.832,1.0,0.854,0.677,0.666,0.575,0.573,0.568,0.549,0.516,0.46,0.456,0.455,0.454,0.449,0.447,0.444,0.444,0.441,0.434,0.424]
|
COD
|
2231172
|
C10H10N2O2
|
data_[H40C40N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2811]
_cell_length_b [9.4698]
_cell_length_c [17.2829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5NO]
_chemical_formula_sum '[H40 C40 N8 O8]'
_cell_volume [974.0650]
_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 0.1238 0.5838 0.4679 1.0
H H1 4 0.1559 0.5683 0.1429 1.0
H H2 4 0.1641 0.2170 0.8901 1.0
H H3 4 0.1785 0.1121 0.4993 1.0
H H4 4 0.2720 0.7159 0.1657 1.0
H H5 4 0.3464 0.5737 0.2827 1.0
H H6 4 0.3799 0.6008 0.1247 1.0
H H7 4 0.4450 0.6313 0.8962 1.0
H H8 4 0.4606 0.0386 0.7415 1.0
H H9 4 0.4844 0.5982 0.5717 1.0
C C10 4 0.0040 0.1814 0.1354 1.0
C C11 4 0.0210 0.7136 0.8087 1.0
C C12 4 0.1595 0.6530 0.4359 1.0
C C13 4 0.2158 0.1007 0.1566 1.0
C C14 4 0.2855 0.2317 0.9372 1.0
C C15 4 0.2932 0.1729 0.4977 1.0
C C16 4 0.2976 0.6166 0.1621 1.0
C C17 4 0.3764 0.7127 0.4690 1.0
C C18 4 0.4300 0.5612 0.2447 1.0
C C19 4 0.4965 0.6840 0.9439 1.0
N N20 4 0.0440 0.6287 0.7649 1.0
N N21 4 0.4822 0.1633 0.9571 1.0
O O22 4 0.2525 0.0091 0.1139 1.0
O O23 4 0.3609 0.1403 0.2279 1.0
]
|
[0.291,0.245,0.27,0.234,0.481,0.344,0.45,0.376,0.208,0.241,0.217,0.559,0.417,0.502,0.426,0.323,0.6,0.524,0.256,0.624,1.0,0.687,0.522,0.281,0.249,0.22,0.189,0.174,0.166,0.133,0.124,0.112,0.106,0.099,0.092,0.091,0.09,0.082,0.081,0.072]
|
COD
|
2234251
|
C11H7F3N2O4S2
|
data_[H28C44S8N8O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7498]
_cell_length_b [14.4343]
_cell_length_c [13.0184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C11S2N2O4F3]
_chemical_formula_sum '[H28 C44 S8 N8 O16 F12]'
_cell_volume [1344.8381]
_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 0.0772 0.5458 0.5873 1.0
H H1 4 0.1450 0.2337 0.1672 1.0
H H2 4 0.2046 0.7374 0.5490 1.0
H H3 4 0.2618 0.1581 0.9147 1.0
H H4 4 0.3092 0.1645 0.6242 1.0
H H5 4 0.3673 0.6638 0.0037 1.0
H H6 4 0.4137 0.6437 0.4215 1.0
C C7 4 0.0473 0.0387 0.3672 1.0
C C8 4 0.1031 0.1015 0.2972 1.0
C C9 4 0.2766 0.2399 0.2248 1.0
C C10 4 0.2896 0.0114 0.1080 1.0
C C11 4 0.3095 0.1187 0.9854 1.0
C C12 4 0.3364 0.7431 0.6060 1.0
C C13 4 0.3734 0.1886 0.3362 1.0
C C14 4 0.3743 0.2001 0.6993 1.0
C C15 4 0.4327 0.6982 0.0797 1.0
C C16 4 0.4335 0.6916 0.7175 1.0
C C17 4 0.4901 0.1110 0.0762 1.0
S S18 4 0.3083 0.6167 0.7508 1.0
S S19 4 0.4721 0.5330 0.3089 1.0
N N20 4 0.1967 0.0636 0.0035 1.0
N N21 4 0.2002 0.5461 0.6347 1.0
O O22 4 0.0195 0.6221 0.3105 1.0
O O23 4 0.1666 0.6682 0.7484 1.0
O O24 4 0.2833 0.1280 0.3708 1.0
O O25 4 0.4457 0.5696 0.8669 1.0
F F26 4 0.0412 0.5899 0.0963 1.0
F F27 4 0.0676 0.0282 0.7067 1.0
F F28 4 0.1918 0.5011 0.9699 1.0
]
|
[0.321,0.343,0.136,0.194,0.383,0.267,0.407,0.411,0.185,0.265,0.277,0.314,0.686,0.594,0.392,0.518,0.285,0.464,0.47,0.545,1.0,0.665,0.479,0.431,0.384,0.312,0.301,0.278,0.277,0.276,0.259,0.245,0.232,0.231,0.228,0.184,0.177,0.168,0.165,0.164]
|
COD
|
2218023
|
C16H14O2
|
data_[H56C64O8]
loop_
_atom_type_symbol
_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 [Cmc2_1]
_cell_length_a [12.9873]
_cell_length_b [11.0810]
_cell_length_c [8.8368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [H7C8O]
_chemical_formula_sum '[H56 C64 O8]'
_cell_volume [1271.7240]
_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 0.0603 0.1445 0.5201 1.0
H H1 8 0.0604 0.4394 0.9462 1.0
H H2 8 0.1753 0.0304 0.3349 1.0
H H3 8 0.1800 0.2641 0.9011 1.0
H H4 8 0.1830 0.3608 0.4569 1.0
H H5 8 0.1875 0.4811 0.6693 1.0
H H6 4 0.0000 0.0329 0.4567 1.0
H H7 4 0.0000 0.3462 0.8464 1.0
C C8 8 0.0947 0.1534 0.2153 1.0
C C9 8 0.0950 0.2227 0.0847 1.0
C C10 8 0.1760 0.0772 0.2475 1.0
C C11 8 0.1788 0.2171 0.9883 1.0
C C12 8 0.2396 0.3580 0.5212 1.0
C C13 8 0.2418 0.4289 0.6492 1.0
C C14 4 0.0000 0.1192 0.4660 1.0
C C15 4 0.0000 0.1747 0.3122 1.0
C C16 4 0.0000 0.3008 0.0707 1.0
C C17 4 0.0000 0.3896 0.9404 1.0
O O18 4 0.0000 0.3063 0.3453 1.0
O O19 4 0.0000 0.3788 0.2053 1.0
]
|
[0.701,0.674,0.531,0.515,0.879,0.827,0.781,0.589,0.49,0.325,0.515,0.676,0.811,0.751,0.234,0.751,0.325,0.861,0.861,0.524,1.0,0.973,0.722,0.578,0.49,0.473,0.417,0.375,0.371,0.368,0.355,0.353,0.346,0.336,0.326,0.313,0.302,0.265,0.252,0.231]
|
COD
|
2234117
|
C14H10O2
|
data_[H40C56O8]
loop_
_atom_type_symbol
_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 [5.9333]
_cell_length_b [7.6605]
_cell_length_c [22.3860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C7O]
_chemical_formula_sum '[H40 C56 O8]'
_cell_volume [1017.1016]
_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 0.0304 0.6049 0.6435 1.0
H H1 4 0.1112 0.6028 0.9551 1.0
H H2 4 0.1135 0.0054 0.6850 1.0
H H3 4 0.1365 0.2474 0.9469 1.0
H H4 4 0.1881 0.0165 0.2424 1.0
H H5 4 0.1902 0.1160 0.0727 1.0
H H6 4 0.2276 0.6762 0.8594 1.0
H H7 4 0.2464 0.0552 0.9439 1.0
H H8 4 0.4248 0.1900 0.1544 1.0
H H9 4 0.4372 0.7246 0.1753 1.0
C C10 4 0.0413 0.5294 0.7350 1.0
C C11 4 0.0463 0.0975 0.8199 1.0
C C12 4 0.1252 0.0429 0.7255 1.0
C C13 4 0.2511 0.6602 0.9497 1.0
C C14 4 0.2621 0.1504 0.8100 1.0
C C15 4 0.2794 0.1808 0.9498 1.0
C C16 4 0.3217 0.7028 0.8931 1.0
C C17 4 0.3307 0.1721 0.0669 1.0
C C18 4 0.3574 0.6749 0.0626 1.0
C C19 4 0.3916 0.7043 0.9988 1.0
C C20 4 0.4012 0.2125 0.0094 1.0
C C21 4 0.4384 0.2295 0.8454 1.0
C C22 4 0.4447 0.2451 0.9053 1.0
C C23 4 0.4707 0.2158 0.1151 1.0
O O24 4 0.1964 0.6044 0.0853 1.0
O O25 4 0.3114 0.1170 0.7510 1.0
]
|
[0.308,0.31,0.273,0.312,0.258,0.31,0.186,0.265,0.29,0.262,0.501,0.166,0.637,0.39,0.636,0.558,0.186,0.19,0.487,0.467,1.0,0.647,0.551,0.547,0.545,0.453,0.328,0.276,0.272,0.232,0.193,0.186,0.184,0.182,0.167,0.165,0.161,0.158,0.145,0.142]
|
COD
|
2016074
|
C54H50Cl6F2P4Ru
|
data_[P8H100Ru2C108Cl12F4]
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
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 [11.3274]
_cell_length_b [17.8090]
_cell_length_c [16.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4H50RuC54(Cl3F)2]
_chemical_formula_sum '[P8 H100 Ru2 C108 Cl12 F4]'
_cell_volume [2604.0355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2493 0.0313 0.9239 1.0
P P1 4 0.4576 0.6213 0.4330 1.0
H H2 4 0.0165 0.7273 0.6810 1.0
H H3 4 0.0264 0.2042 0.0302 1.0
H H4 4 0.0325 0.5857 0.2879 1.0
H H5 4 0.0408 0.5727 0.0768 1.0
H H6 4 0.0767 0.1862 0.1887 1.0
H H7 4 0.0799 0.5449 0.7348 1.0
H H8 4 0.0908 0.1826 0.4495 1.0
H H9 4 0.1222 0.6183 0.6037 1.0
H H10 4 0.1253 0.1606 0.6242 1.0
H H11 4 0.1342 0.6603 0.9667 1.0
H H12 4 0.1852 0.1000 0.0156 1.0
H H13 4 0.2039 0.1565 0.9487 1.0
H H14 4 0.2282 0.5162 0.5809 1.0
H H15 4 0.2355 0.6035 0.8962 1.0
H H16 4 0.2486 0.7500 0.3419 1.0
H H17 4 0.2709 0.5481 0.2391 1.0
H H18 4 0.2848 0.1026 0.7861 1.0
H H19 4 0.3394 0.1392 0.3878 1.0
H H20 4 0.3500 0.6581 0.5430 1.0
H H21 4 0.3648 0.2389 0.4907 1.0
H H22 4 0.3720 0.7411 0.1417 1.0
H H23 4 0.4072 0.1852 0.1115 1.0
H H24 4 0.4344 0.0996 0.1497 1.0
H H25 4 0.4734 0.0429 0.7463 1.0
H H26 4 0.4785 0.1392 0.3262 1.0
Ru Ru27 2 0.5000 0.0000 0.0000 1.0
C C28 4 0.0052 0.6739 0.1152 1.0
C C29 4 0.0129 0.1520 0.1335 1.0
C C30 4 0.0153 0.6623 0.4600 1.0
C C31 4 0.0372 0.5681 0.7631 1.0
C C32 4 0.0513 0.5920 0.3523 1.0
C C33 4 0.0679 0.7269 0.1930 1.0
C C34 4 0.0700 0.6368 0.9008 1.0
C C35 4 0.0819 0.6082 0.1313 1.0
C C36 4 0.0840 0.1368 0.6531 1.0
C C37 4 0.1043 0.6117 0.5396 1.0
C C38 4 0.1183 0.0671 0.7917 1.0
C C39 4 0.1295 0.6030 0.8590 1.0
C C40 4 0.1435 0.5409 0.4327 1.0
C C41 4 0.1678 0.5510 0.5261 1.0
C C42 4 0.1789 0.1023 0.7493 1.0
C C43 4 0.2058 0.7133 0.2886 1.0
C C44 4 0.2194 0.5939 0.2276 1.0
C C45 4 0.2489 0.1124 0.9953 1.0
C C46 4 0.2819 0.6464 0.3070 1.0
C C47 4 0.4043 0.1800 0.4032 1.0
C C48 4 0.4060 0.1325 0.0916 1.0
C C49 4 0.4121 0.6996 0.5557 1.0
C C50 4 0.4186 0.2396 0.4638 1.0
C C51 4 0.4256 0.7404 0.1147 1.0
C C52 4 0.4651 0.0563 0.6840 1.0
C C53 4 0.4853 0.1804 0.3655 1.0
C C54 4 0.4889 0.6999 0.5152 1.0
Cl Cl55 4 0.2979 0.0181 0.5752 1.0
Cl Cl56 4 0.3809 0.5165 0.8015 1.0
Cl Cl57 4 0.4669 0.1528 0.6769 1.0
F F58 4 0.4938 0.0315 0.8699 1.0
]
|
[0.207,0.182,0.349,0.283,0.248,0.152,0.276,0.419,0.204,0.317,0.103,0.163,0.103,0.094,0.301,0.471,0.12,0.298,0.484,0.513,1.0,0.773,0.643,0.636,0.633,0.606,0.538,0.522,0.52,0.518,0.512,0.496,0.475,0.456,0.437,0.435,0.391,0.381,0.377,0.367]
|
COD
|
2200847
|
C29H35ClO9S2
|
data_[H70C58S4Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5321]
_cell_length_b [12.0941]
_cell_length_c [16.6243]
_cell_angle_alpha [70.7225]
_cell_angle_beta [85.0894]
_cell_angle_gamma [71.5179]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H35C29S2ClO9]
_chemical_formula_sum '[H70 C58 S4 Cl2 O18]'
_cell_volume [1535.3822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0247 0.4502 0.0176 1.0
H H1 1 0.0365 0.1531 0.8346 1.0
H H2 1 0.0591 0.1004 0.7117 1.0
H H3 1 0.0723 0.1110 0.9789 1.0
H H4 1 0.0804 0.5767 0.1357 1.0
H H5 1 0.0860 0.9360 0.5826 1.0
H H6 1 0.0891 0.9609 0.7245 1.0
H H7 1 0.1142 0.8202 0.3028 1.0
H H8 1 0.1275 0.2504 0.2277 1.0
H H9 1 0.1498 0.5251 0.0090 1.0
H H10 1 0.1501 0.6733 0.5324 1.0
H H11 1 0.1518 0.7191 0.3927 1.0
H H12 1 0.1705 0.5466 0.8426 1.0
H H13 1 0.1740 0.2204 0.1423 1.0
H H14 1 0.1927 0.7339 0.5953 1.0
H H15 1 0.1945 0.3373 0.3910 1.0
H H16 1 0.1965 0.0690 0.4338 1.0
H H17 1 0.2375 0.4735 0.7790 1.0
H H18 1 0.2382 0.0144 0.7062 1.0
H H19 1 0.2471 0.2751 0.5365 1.0
H H20 1 0.2813 0.9833 0.2911 1.0
H H21 1 0.2962 0.8135 0.8541 1.0
H H22 1 0.3121 0.9641 0.5084 1.0
H H23 1 0.3340 0.7682 0.9973 1.0
H H24 1 0.3477 0.3437 0.2163 1.0
H H25 1 0.3970 0.8474 0.3216 1.0
H H26 1 0.4029 0.6007 0.9179 1.0
H H27 1 0.4041 0.0548 0.1147 1.0
H H28 1 0.4059 0.3047 0.1345 1.0
H H29 1 0.4567 0.0235 0.0297 1.0
H H30 1 0.4822 0.6158 0.2378 1.0
H H31 1 0.4873 0.4570 0.9559 1.0
H H32 1 0.4883 0.1059 0.7179 1.0
H H33 1 0.4911 0.3789 0.7114 1.0
H H34 1 0.4916 0.5759 0.3826 1.0
H H35 1 0.5081 0.5103 0.6652 1.0
H H36 1 0.5191 0.4334 0.5263 1.0
H H37 1 0.5539 0.7328 0.7423 1.0
H H38 1 0.5597 0.6699 0.6720 1.0
H H39 1 0.5692 0.0299 0.8616 1.0
H H40 1 0.5961 0.2919 0.5413 1.0
H H41 1 0.6227 0.2587 0.8542 1.0
H H42 1 0.6382 0.8348 0.2357 1.0
H H43 1 0.6383 0.1356 0.0998 1.0
H H44 1 0.6546 0.6253 0.8820 1.0
H H45 1 0.6656 0.3944 0.6847 1.0
H H46 1 0.6827 0.3224 0.9084 1.0
H H47 1 0.6910 0.1001 0.0167 1.0
H H48 1 0.6938 0.2593 0.2722 1.0
H H49 1 0.7009 0.2228 0.4170 1.0
H H50 1 0.7114 0.3749 0.5265 1.0
H H51 1 0.7243 0.7802 0.1078 1.0
H H52 1 0.7384 0.4813 0.9173 1.0
H H53 1 0.7818 0.5243 0.7673 1.0
H H54 1 0.7877 0.2923 0.8319 1.0
H H55 1 0.7926 0.8824 0.2276 1.0
H H56 1 0.8165 0.6221 0.4102 1.0
H H57 1 0.8192 0.0540 0.0919 1.0
H H58 1 0.8473 0.8276 0.6751 1.0
H H59 1 0.8545 0.0234 0.3539 1.0
H H60 1 0.8638 0.5598 0.5555 1.0
H H61 1 0.8725 0.8355 0.0941 1.0
H H62 1 0.9227 0.8551 0.5073 1.0
H H63 1 0.9302 0.7559 0.8153 1.0
H H64 1 0.9324 0.5224 0.1430 1.0
H H65 1 0.9684 0.7916 0.3613 1.0
H H66 1 0.9705 0.0371 0.5064 1.0
H H67 1 0.9884 0.0845 0.3595 1.0
H H68 1 0.9934 0.0292 0.2859 1.0
H H69 1 0.9939 0.2990 0.1548 1.0
C C70 1 0.0029 0.4873 0.3860 1.0
C C71 1 0.0339 0.8628 0.4956 1.0
C C72 1 0.0465 0.5033 0.1599 1.0
C C73 1 0.0599 0.4143 0.5582 1.0
C C74 1 0.0644 0.9627 0.5217 1.0
C C75 1 0.0782 0.7973 0.3606 1.0
C C76 1 0.0785 0.8953 0.4006 1.0
C C77 1 0.0966 0.0741 0.8673 1.0
C C78 1 0.1088 0.2812 0.1671 1.0
C C79 1 0.1172 0.0495 0.9542 1.0
C C80 1 0.1293 0.3829 0.4238 1.0
C C81 1 0.1343 0.0188 0.7342 1.0
C C82 1 0.1350 0.4443 0.0328 1.0
C C83 1 0.1581 0.3984 0.1298 1.0
C C84 1 0.1601 0.9884 0.8288 1.0
C C85 1 0.1606 0.3452 0.5106 1.0
C C86 1 0.1735 0.7450 0.5360 1.0
C C87 1 0.2037 0.9342 0.0024 1.0
C C88 1 0.2196 0.9842 0.4705 1.0
C C89 1 0.2491 0.8746 0.8790 1.0
C C90 1 0.2550 0.8958 0.4178 1.0
C C91 1 0.2585 0.4777 0.8342 1.0
C C92 1 0.2720 0.8468 0.9650 1.0
C C93 1 0.3202 0.7686 0.4814 1.0
C C94 1 0.3359 0.3704 0.1547 1.0
C C95 1 0.3557 0.9222 0.3369 1.0
C C96 1 0.3822 0.6415 0.7604 1.0
C C97 1 0.4209 0.5120 0.8268 1.0
C C98 1 0.4706 0.9916 0.0913 1.0
C C99 1 0.4783 0.5290 0.9061 1.0
C C100 1 0.5269 0.5355 0.2737 1.0
C C101 1 0.5336 0.5113 0.3604 1.0
C C102 1 0.5440 0.6608 0.7321 1.0
C C103 1 0.5595 0.4306 0.7051 1.0
C C104 1 0.5766 0.0346 0.7383 1.0
C C105 1 0.5816 0.4441 0.7921 1.0
C C106 1 0.5862 0.4412 0.2407 1.0
C C107 1 0.6000 0.3955 0.4145 1.0
C C108 1 0.6074 0.3717 0.5113 1.0
C C109 1 0.6257 0.9890 0.8241 1.0
C C110 1 0.6514 0.5467 0.8802 1.0
C C111 1 0.6523 0.3243 0.2940 1.0
C C112 1 0.6524 0.9566 0.1161 1.0
C C113 1 0.6571 0.3030 0.3808 1.0
C C114 1 0.6621 0.9716 0.6845 1.0
C C115 1 0.6685 0.5417 0.7882 1.0
C C116 1 0.6767 0.9063 0.2123 1.0
C C117 1 0.6776 0.3176 0.8523 1.0
C C118 1 0.7051 0.0723 0.0775 1.0
C C119 1 0.7561 0.8543 0.0818 1.0
C C120 1 0.7569 0.8840 0.8535 1.0
C C121 1 0.7914 0.8688 0.7124 1.0
C C122 1 0.8097 0.8289 0.9449 1.0
C C123 1 0.8396 0.8259 0.7963 1.0
C C124 1 0.9037 0.5523 0.4356 1.0
C C125 1 0.9316 0.5158 0.5224 1.0
C C126 1 0.9685 0.0197 0.3448 1.0
C C127 1 0.9686 0.5343 0.2930 1.0
S S128 1 0.2297 0.8973 0.1121 1.0
S S129 1 0.2346 0.3455 0.9101 1.0
S S130 1 0.5247 0.9746 0.3411 1.0
S S131 1 0.5719 0.4691 0.1311 1.0
Cl Cl132 1 0.1042 0.3658 0.6681 1.0
Cl Cl133 1 0.5927 0.0247 0.5787 1.0
O O134 1 0.0642 0.4601 0.2518 1.0
O O135 1 0.0650 0.3514 0.9018 1.0
O O136 1 0.1318 0.9993 0.1376 1.0
O O137 1 0.2140 0.7784 0.1547 1.0
O O138 1 0.2462 0.7137 0.7382 1.0
O O139 1 0.2589 0.3556 0.0001 1.0
O O140 1 0.3628 0.2382 0.9061 1.0
O O141 1 0.3858 0.4809 0.1171 1.0
O O142 1 0.4178 0.8813 0.1251 1.0
O O143 1 0.4587 0.6978 0.4885 1.0
O O144 1 0.4672 0.0909 0.3547 1.0
O O145 1 0.5788 0.0066 0.2454 1.0
O O146 1 0.5832 0.5889 0.0847 1.0
O O147 1 0.6544 0.8776 0.3935 1.0
O O148 1 0.6765 0.3647 0.1104 1.0
O O149 1 0.7248 0.8994 0.9904 1.0
O O150 1 0.8678 0.6303 0.2568 1.0
O O151 1 0.9164 0.7337 0.9746 1.0
]
|
[0.25,0.25,0.244,0.244,0.259,0.259,0.306,0.306,0.233,0.233,0.491,0.491,0.283,0.316,0.249,0.283,0.249,0.249,0.249,0.251,1.0,0.989,0.973,0.943,0.924,0.915,0.584,0.581,0.557,0.551,0.539,0.527,0.45,0.435,0.434,0.429,0.413,0.407,0.392,0.385]
|
COD
|
2216966
|
C19H11NO
|
data_[H44C76N4O4]
loop_
_atom_type_symbol
_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 [15.6640]
_cell_length_b [5.6109]
_cell_length_c [19.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.6120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C19NO]
_chemical_formula_sum '[H44 C76 N4 O4]'
_cell_volume [1357.6513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0200 0.5227 0.1314 1.0
H H1 4 0.0297 0.6861 0.0017 1.0
H H2 4 0.1648 0.0275 0.1013 1.0
H H3 4 0.2281 0.2261 0.2259 1.0
H H4 4 0.2584 0.1812 0.9488 1.0
H H5 4 0.3005 0.0046 0.8385 1.0
H H6 4 0.3473 0.0685 0.4182 1.0
H H7 4 0.4053 0.6919 0.8537 1.0
H H8 4 0.4370 0.6400 0.7536 1.0
H H9 4 0.4417 0.7436 0.5044 1.0
H H10 4 0.4501 0.6626 0.6248 1.0
C C11 4 0.0279 0.6036 0.8968 1.0
C C12 4 0.0564 0.7211 0.9714 1.0
C C13 4 0.0838 0.7104 0.8745 1.0
C C14 4 0.0893 0.6697 0.8058 1.0
C C15 4 0.1295 0.6057 0.4926 1.0
C C16 4 0.1820 0.0575 0.0641 1.0
C C17 4 0.2499 0.2427 0.0909 1.0
C C18 4 0.2696 0.1471 0.7307 1.0
C C19 4 0.2884 0.1172 0.6703 1.0
C C20 4 0.2959 0.1875 0.4838 1.0
C C21 4 0.2990 0.1391 0.5552 1.0
C C22 4 0.3137 0.5148 0.2983 1.0
C C23 4 0.3493 0.0382 0.4660 1.0
C C24 4 0.3518 0.5720 0.1799 1.0
C C25 4 0.3580 0.5602 0.1083 1.0
C C26 4 0.3762 0.7026 0.3076 1.0
C C27 4 0.3953 0.7328 0.2483 1.0
C C28 4 0.4063 0.6574 0.0180 1.0
C C29 4 0.4112 0.7069 0.0897 1.0
N N30 4 0.0921 0.6340 0.7490 1.0
O O31 4 0.1466 0.6091 0.4322 1.0
]
|
[0.587,0.779,0.578,0.369,0.551,0.794,0.565,0.36,0.532,0.754,0.418,0.256,0.235,0.389,0.216,0.836,0.74,0.377,0.551,0.558,1.0,0.368,0.295,0.243,0.191,0.191,0.185,0.159,0.155,0.129,0.119,0.117,0.109,0.105,0.101,0.084,0.079,0.068,0.06,0.059]
|
COD
|
2215102
|
C31H20N3O10Zn2
|
data_[Zn8H80C124N12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9516]
_cell_length_b [15.1202]
_cell_length_c [19.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2H20C31N3O10]
_chemical_formula_sum '[Zn8 H80 C124 N12 O40]'
_cell_volume [2738.7115]
_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 0.0289 0.6490 0.1328 1.0
Zn Zn1 4 0.2545 0.6028 0.9679 1.0
H H2 4 0.0065 0.1449 0.2417 1.0
H H3 4 0.0120 0.0133 0.7139 1.0
H H4 4 0.0164 0.7267 0.2462 1.0
H H5 4 0.0921 0.5077 0.4107 1.0
H H6 4 0.1150 0.5673 0.5596 1.0
H H7 4 0.1180 0.2242 0.1377 1.0
H H8 4 0.1462 0.1306 0.7915 1.0
H H9 4 0.2171 0.0716 0.0862 1.0
H H10 4 0.2623 0.7437 0.0735 1.0
H H11 4 0.2788 0.6938 0.3640 1.0
H H12 4 0.2813 0.2287 0.8731 1.0
H H13 4 0.3068 0.0640 0.9904 1.0
H H14 4 0.3261 0.5706 0.1935 1.0
H H15 4 0.3399 0.0444 0.3189 1.0
H H16 4 0.4076 0.6488 0.6603 1.0
H H17 4 0.4338 0.1631 0.4573 1.0
H H18 4 0.4681 0.0451 0.7698 1.0
H H19 4 0.4689 0.1490 0.6062 1.0
H H20 4 0.4737 0.7311 0.3077 1.0
H H21 4 0.4976 0.6272 0.4403 1.0
C C22 4 0.0035 0.6489 0.9687 1.0
C C23 4 0.1010 0.6880 0.6511 1.0
C C24 4 0.1061 0.0192 0.7263 1.0
C C25 4 0.1495 0.1824 0.5734 1.0
C C26 4 0.1603 0.5449 0.6119 1.0
C C27 4 0.1640 0.5963 0.6728 1.0
C C28 4 0.1747 0.5325 0.4165 1.0
C C29 4 0.1865 0.0901 0.7732 1.0
C C30 4 0.1870 0.2483 0.1292 1.0
C C31 4 0.2220 0.0380 0.1275 1.0
C C32 4 0.2224 0.6088 0.8168 1.0
C C33 4 0.2320 0.5620 0.7513 1.0
C C34 4 0.2333 0.0698 0.5075 1.0
C C35 4 0.2565 0.1457 0.5637 1.0
C C36 4 0.2836 0.6406 0.3892 1.0
C C37 4 0.2896 0.5300 0.2140 1.0
C C38 4 0.2914 0.0700 0.2056 1.0
C C39 4 0.2949 0.0212 0.2669 1.0
C C40 4 0.3044 0.0114 0.9650 1.0
C C41 4 0.3258 0.2161 0.1711 1.0
C C42 4 0.3268 0.1006 0.7929 1.0
C C43 4 0.3552 0.7494 0.0838 1.0
C C44 4 0.3743 0.2326 0.8832 1.0
C C45 4 0.3758 0.0394 0.7603 1.0
C C46 4 0.3971 0.1764 0.6104 1.0
C C47 4 0.4166 0.6011 0.4357 1.0
C C48 4 0.4196 0.1734 0.8469 1.0
C C49 4 0.4293 0.5230 0.4753 1.0
C C50 4 0.4327 0.2470 0.6631 1.0
C C51 4 0.4424 0.6853 0.6361 1.0
C C52 4 0.4673 0.2027 0.4344 1.0
N N53 4 0.1567 0.5410 0.1978 1.0
N N54 4 0.1612 0.6078 0.3780 1.0
N N55 4 0.3974 0.6942 0.0473 1.0
O O56 4 0.0278 0.1823 0.2788 1.0
O O57 4 0.0294 0.1990 0.8971 1.0
O O58 4 0.0597 0.6483 0.9267 1.0
O O59 4 0.0685 0.6248 0.0408 1.0
O O60 4 0.1329 0.6681 0.7985 1.0
O O61 4 0.1535 0.0790 0.4321 1.0
O O62 4 0.1887 0.7472 0.1830 1.0
O O63 4 0.3043 0.0007 0.5398 1.0
O O64 4 0.3060 0.5796 0.8885 1.0
O O65 4 0.3662 0.1490 0.2290 1.0
]
|
[0.191,0.29,0.415,0.25,0.452,0.272,0.203,0.22,0.204,0.202,0.446,0.3,0.329,0.677,0.421,0.487,0.421,0.62,0.63,0.321,1.0,0.908,0.71,0.638,0.601,0.524,0.513,0.46,0.388,0.373,0.341,0.335,0.334,0.334,0.306,0.305,0.283,0.283,0.276,0.276]
|
COD
|
2019513
|
C35H30FeP2S3
|
data_[Fe4P8H120C140S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7284]
_cell_length_b [23.9422]
_cell_length_c [12.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP2H30C35S3]
_chemical_formula_sum '[Fe4 P8 H120 C140 S12]'
_cell_volume [3081.4566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3212 0.5157 0.1575 1.0
P P1 4 0.0613 0.7043 0.0490 1.0
P P2 4 0.4849 0.1085 0.1923 1.0
H H3 4 0.0321 0.6487 0.8379 1.0
H H4 4 0.0376 0.6070 0.4089 1.0
H H5 4 0.0746 0.5313 0.6963 1.0
H H6 4 0.0951 0.0468 0.3122 1.0
H H7 4 0.1041 0.2305 0.8381 1.0
H H8 4 0.1047 0.0431 0.6197 1.0
H H9 4 0.1075 0.0774 0.9772 1.0
H H10 4 0.1095 0.6110 0.2112 1.0
H H11 4 0.1121 0.6986 0.4201 1.0
H H12 4 0.1586 0.5755 0.0135 1.0
H H13 4 0.1636 0.6308 0.7021 1.0
H H14 4 0.1647 0.0027 0.8119 1.0
H H15 4 0.1738 0.1383 0.8480 1.0
H H16 4 0.2234 0.5494 0.5772 1.0
H H17 4 0.2244 0.6221 0.3064 1.0
H H18 4 0.2537 0.2240 0.5953 1.0
H H19 4 0.2660 0.1071 0.3087 1.0
H H20 4 0.2992 0.0851 0.5562 1.0
H H21 4 0.3125 0.7367 0.0142 1.0
H H22 4 0.3227 0.1773 0.7597 1.0
H H23 4 0.3236 0.1853 0.0676 1.0
H H24 4 0.3489 0.5356 0.9390 1.0
H H25 4 0.3691 0.6618 0.7255 1.0
H H26 4 0.3956 0.0098 0.0745 1.0
H H27 4 0.3957 0.0214 0.8683 1.0
H H28 4 0.4430 0.7166 0.8792 1.0
H H29 4 0.4488 0.2217 0.9023 1.0
H H30 4 0.4628 0.0491 0.4162 1.0
H H31 4 0.4788 0.0716 0.7104 1.0
H H32 4 0.4842 0.6863 0.1220 1.0
C C33 4 0.0087 0.6322 0.4607 1.0
C C34 4 0.0114 0.7236 0.5417 1.0
C C35 4 0.0529 0.6867 0.4672 1.0
C C36 4 0.0742 0.2054 0.8897 1.0
C C37 4 0.0763 0.1146 0.9718 1.0
C C38 4 0.1158 0.6625 0.8469 1.0
C C39 4 0.1164 0.1508 0.8964 1.0
C C40 4 0.1442 0.5069 0.6951 1.0
C C41 4 0.1563 0.0394 0.2639 1.0
C C42 4 0.1603 0.6937 0.9404 1.0
C C43 4 0.1862 0.0438 0.6610 1.0
C C44 4 0.1941 0.6280 0.2265 1.0
C C45 4 0.1943 0.6517 0.7666 1.0
C C46 4 0.2195 0.0214 0.7683 1.0
C C47 4 0.2326 0.5177 0.6248 1.0
C C48 4 0.2420 0.5756 0.0511 1.0
C C49 4 0.2580 0.0750 0.2622 1.0
C C50 4 0.2802 0.5986 0.1586 1.0
C C51 4 0.2822 0.7145 0.9515 1.0
C C52 4 0.2944 0.0673 0.6257 1.0
C C53 4 0.3088 0.2421 0.6519 1.0
C C54 4 0.3153 0.6706 0.7796 1.0
C C55 4 0.3348 0.0174 0.1231 1.0
C C56 4 0.3483 0.0317 0.7996 1.0
C C57 4 0.3483 0.2148 0.7501 1.0
C C58 4 0.3484 0.0637 0.1924 1.0
C C59 4 0.3484 0.5530 0.0095 1.0
C C60 4 0.3494 0.2041 0.1359 1.0
C C61 4 0.3594 0.7027 0.8712 1.0
C C62 4 0.3945 0.0597 0.7117 1.0
C C63 4 0.4136 0.5891 0.1844 1.0
C C64 4 0.4238 0.2408 0.8341 1.0
C C65 4 0.4284 0.1775 0.2199 1.0
C C66 4 0.4537 0.5607 0.0904 1.0
C C67 4 0.4640 0.2047 0.3195 1.0
S S68 4 0.0769 0.1515 0.4576 1.0
S S69 4 0.1812 0.7033 0.1993 1.0
S S70 4 0.4418 0.6054 0.4477 1.0
]
|
[0.124,0.203,0.215,0.189,0.291,0.423,0.197,0.402,0.331,0.263,0.525,0.339,0.495,0.21,0.764,0.365,0.329,0.527,0.479,0.465,1.0,0.794,0.581,0.445,0.378,0.369,0.301,0.292,0.277,0.243,0.236,0.236,0.233,0.225,0.218,0.218,0.218,0.215,0.214,0.208]
|
COD
|
2233078
|
C13H6Cl3F3N4O
|
data_[H12C26N8Cl6O2F6.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4190]
_cell_length_b [9.2650]
_cell_length_c [11.9440]
_cell_angle_alpha [69.7700]
_cell_angle_beta [76.7400]
_cell_angle_gamma [66.1000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C13N4Cl3OF3]
_chemical_formula_sum '[H12 C26 N8 Cl6 O2 F6.0]'
_cell_volume [794.8868]
_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 0.0011 0.2764 0.0998 1.0
H H1 2 0.1657 0.8996 0.2520 1.0
H H2 2 0.2910 0.4894 0.5282 1.0
H H3 2 0.3625 0.3317 0.1884 1.0
H H4 2 0.3732 0.8581 0.9497 1.0
H H5 2 0.3822 0.0302 0.8729 1.0
C C6 2 0.0098 0.6511 0.8587 1.0
C C7 2 0.1144 0.7150 0.2353 1.0
C C8 2 0.1175 0.5552 0.2906 1.0
C C9 2 0.1202 0.3680 0.1793 1.0
C C10 2 0.1616 0.5369 0.8208 1.0
C C11 2 0.1707 0.7917 0.2891 1.0
C C12 2 0.1882 0.4703 0.3992 1.0
C C13 2 0.2352 0.7066 0.3993 1.0
C C14 2 0.2458 0.5460 0.4546 1.0
C C15 2 0.2921 0.7937 0.4592 1.0
C C16 2 0.3373 0.5030 0.8398 1.0
C C17 2 0.3826 0.1554 0.1304 1.0
C C18 2 0.4211 0.9159 0.8739 1.0
N N19 2 0.0425 0.4846 0.2382 1.0
N N20 2 0.1343 0.4525 0.7627 1.0
N N21 2 0.3004 0.2913 0.1692 1.0
N N22 2 0.4748 0.4790 0.8561 1.0
Cl Cl23 2 0.0419 0.8175 0.0959 1.0
Cl Cl24 2 0.2007 0.2699 0.4677 1.0
Cl Cl25 2 0.3339 0.9071 0.7581 1.0
O O26 2 0.3070 0.0918 0.0994 1.0
F F27 2 0.1496 0.8510 0.5471 0.41
F F28 2 0.1930 0.9401 0.4470 0.59
F F29 2 0.3270 0.9130 0.4027 0.41
F F30 2 0.3470 0.7085 0.5612 0.59
F F31 2 0.3932 0.6929 0.5431 0.41
F F32 2 0.4449 0.8100 0.3936 0.59
]
|
[0.266,0.276,0.258,0.282,0.339,0.364,0.338,0.284,0.366,0.477,0.206,0.579,0.312,0.345,0.257,0.235,0.308,0.411,0.505,0.663,1.0,0.904,0.708,0.67,0.558,0.315,0.312,0.284,0.271,0.271,0.265,0.264,0.263,0.254,0.242,0.232,0.227,0.19,0.187,0.185]
|
COD
|
2232340
|
C56H48CoHo2N8O28
|
data_[Ho2Co1H48C56N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0597]
_cell_length_b [10.7824]
_cell_length_c [13.7261]
_cell_angle_alpha [79.1410]
_cell_angle_beta [78.8010]
_cell_angle_gamma [86.5780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2CoH48C56(N2O7)4]
_chemical_formula_sum '[Ho2 Co1 H48 C56 N8 O28]'
_cell_volume [1433.9247]
_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
[
Ho Ho0 2 0.3194 0.9222 0.7957 1.0
Co Co1 1 0.0000 0.5000 0.0000 1.0
H H2 2 0.0080 0.4772 0.3706 1.0
H H3 2 0.0148 0.4071 0.2220 1.0
H H4 2 0.0169 0.8321 0.2156 1.0
H H5 2 0.0172 0.2586 0.0764 1.0
H H6 2 0.0342 0.7515 0.0705 1.0
H H7 2 0.0914 0.8421 0.5432 1.0
H H8 2 0.1190 0.1529 0.6176 1.0
H H9 2 0.1574 0.2964 0.0440 1.0
H H10 2 0.1774 0.0870 0.2154 1.0
H H11 2 0.1961 0.9112 0.9922 1.0
H H12 2 0.2807 0.3593 0.8685 1.0
H H13 2 0.3070 0.1440 0.4623 1.0
H H14 2 0.3144 0.8322 0.9938 1.0
H H15 2 0.3255 0.1440 0.9740 1.0
H H16 2 0.3291 0.6704 0.6515 1.0
H H17 2 0.3464 0.7740 0.3475 1.0
H H18 2 0.3471 0.3270 0.5754 1.0
H H19 2 0.3547 0.8795 0.1850 1.0
H H20 2 0.3548 0.4506 0.2400 1.0
H H21 2 0.3585 0.8556 0.5343 1.0
H H22 2 0.3604 0.1340 0.0701 1.0
H H23 2 0.3666 0.5690 0.0824 1.0
H H24 2 0.3804 0.6459 0.4804 1.0
H H25 2 0.4367 0.9099 0.4438 1.0
C C26 2 0.0021 0.8526 0.5750 1.0
C C27 2 0.0061 0.7058 0.4094 1.0
C C28 2 0.0085 0.6643 0.3103 1.0
C C29 2 0.0102 0.5349 0.3107 1.0
C C30 2 0.0153 0.4937 0.2206 1.0
C C31 2 0.0169 0.7451 0.2187 1.0
C C32 2 0.0252 0.6961 0.1320 1.0
C C33 2 0.0260 0.1190 0.3296 1.0
C C34 2 0.0934 0.8918 0.7189 1.0
C C35 2 0.1051 0.1606 0.4744 1.0
C C36 2 0.1593 0.1035 0.2809 1.0
C C37 2 0.2362 0.1400 0.4285 1.0
C C38 2 0.2633 0.1125 0.3300 1.0
C C39 2 0.2692 0.6087 0.8519 1.0
C C40 2 0.2965 0.3968 0.8007 1.0
C C41 2 0.3006 0.5281 0.7721 1.0
C C42 2 0.3125 0.1823 0.7524 1.0
C C43 2 0.3166 0.3230 0.7254 1.0
C C44 2 0.3230 0.5831 0.6702 1.0
C C45 2 0.3320 0.5161 0.4165 1.0
C C46 2 0.3353 0.3777 0.6244 1.0
C C47 2 0.3364 0.5087 0.5959 1.0
C C48 2 0.3491 0.5988 0.3144 1.0
C C49 2 0.3497 0.7292 0.2954 1.0
C C50 2 0.3552 0.5382 0.2311 1.0
C C51 2 0.3554 0.7917 0.1968 1.0
C C52 2 0.3618 0.6102 0.1368 1.0
C C53 2 0.4092 0.0971 0.2832 1.0
N N54 2 0.0208 0.5704 0.1325 1.0
N N55 2 0.0799 0.1948 0.5708 1.0
N N56 2 0.3538 0.5691 0.4945 1.0
N N57 2 0.3617 0.7358 0.1187 1.0
O O58 2 0.0754 0.3161 0.0658 1.0
O O59 2 0.0762 0.9079 0.8107 1.0
O O60 2 0.0774 0.6516 0.4672 1.0
O O61 2 0.1939 0.5679 0.9334 1.0
O O62 2 0.2098 0.8835 0.6691 1.0
O O63 2 0.2792 0.9009 0.9670 1.0
O O64 2 0.2936 0.1177 0.6895 1.0
O O65 2 0.3038 0.1634 0.0325 1.0
O O66 2 0.3058 0.4058 0.4251 1.0
O O67 2 0.3246 0.7166 0.8305 1.0
O O68 2 0.3288 0.1254 0.8385 1.0
O O69 2 0.4161 0.8402 0.4836 1.0
O O70 2 0.4436 0.0967 0.1889 1.0
O O71 2 0.4993 0.0839 0.3355 1.0
]
|
[0.301,0.213,0.303,0.436,0.503,0.157,0.48,0.397,0.31,0.187,0.277,0.163,0.485,0.397,0.474,0.204,0.112,0.459,0.262,0.228,1.0,0.428,0.385,0.285,0.268,0.268,0.258,0.255,0.255,0.242,0.238,0.23,0.225,0.217,0.215,0.205,0.201,0.197,0.195,0.193]
|
COD
|
2239586
|
C10H10BrClN2OS
|
data_[H20C20S2Br2N4Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3899]
_cell_length_b [8.3705]
_cell_length_c [13.7369]
_cell_angle_alpha [91.2090]
_cell_angle_beta [96.4170]
_cell_angle_gamma [92.7310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C10SBrN2ClO]
_chemical_formula_sum '[H20 C20 S2 Br2 N4 Cl2 O2]'
_cell_volume [614.9557]
_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 0.0022 0.2509 0.5324 1.0
H H1 2 0.1182 0.0749 0.0595 1.0
H H2 2 0.1311 0.6347 0.9066 1.0
H H3 2 0.1650 0.0100 0.2090 1.0
H H4 2 0.2580 0.9420 0.4380 1.0
H H5 2 0.2667 0.4073 0.6996 1.0
H H6 2 0.2689 0.2024 0.5759 1.0
H H7 2 0.2690 0.4749 0.5939 1.0
H H8 2 0.2713 0.1807 0.9234 1.0
H H9 2 0.2838 0.7447 0.7695 1.0
C C10 2 0.0021 0.8627 0.3370 1.0
C C11 2 0.1149 0.2461 0.5923 1.0
C C12 2 0.1700 0.4130 0.6359 1.0
C C13 2 0.2717 0.1320 0.0666 1.0
C C14 2 0.2820 0.6947 0.9131 1.0
C C15 2 0.3577 0.0615 0.3284 1.0
C C16 2 0.3612 0.1958 0.9850 1.0
C C17 2 0.3732 0.7605 0.8312 1.0
C C18 2 0.4023 0.1505 0.1578 1.0
C C19 2 0.4156 0.7187 0.0035 1.0
S S20 2 0.4083 0.8362 0.6040 1.0
Br Br21 2 0.2857 0.6353 0.1159 1.0
N N22 2 0.2100 0.9537 0.3761 1.0
N N23 2 0.2931 0.0705 0.2333 1.0
Cl Cl24 2 0.1113 0.4904 0.3513 1.0
O O25 2 0.0855 0.1309 0.7481 1.0
]
|
[0.298,0.293,0.243,0.249,0.318,0.205,0.296,0.31,0.29,0.377,0.559,0.281,0.469,0.46,0.247,0.428,0.604,0.366,0.568,0.385,1.0,0.417,0.394,0.333,0.324,0.309,0.3,0.296,0.29,0.286,0.276,0.254,0.238,0.229,0.226,0.224,0.22,0.218,0.211,0.176]
|
COD
|
2208424
|
C30H44O6
|
data_[H88C60O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8090]
_cell_length_b [9.2360]
_cell_length_c [16.9440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H22(C5O)3]
_chemical_formula_sum '[H88 C60 O12]'
_cell_volume [1377.8205]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0078 0.7710 0.0236 1.0
H H1 2 0.0219 0.1697 0.8515 1.0
H H2 2 0.0241 0.1510 0.4619 1.0
H H3 2 0.0479 0.2295 0.6938 1.0
H H4 2 0.0527 0.4113 0.4241 1.0
H H5 2 0.0528 0.8254 0.7181 1.0
H H6 2 0.0735 0.6871 0.7710 1.0
H H7 2 0.0813 0.0243 0.8893 1.0
H H8 2 0.0968 0.6237 0.0272 1.0
H H9 2 0.1096 0.0266 0.2723 1.0
H H10 2 0.1236 0.4615 0.6771 1.0
H H11 2 0.1534 0.0087 0.3622 1.0
H H12 2 0.1844 0.3866 0.8402 1.0
H H13 2 0.1905 0.3445 0.1085 1.0
H H14 2 0.1927 0.0622 0.7444 1.0
H H15 2 0.1944 0.1519 0.3180 1.0
H H16 2 0.2037 0.7357 0.7159 1.0
H H17 2 0.2138 0.5629 0.2428 1.0
H H18 2 0.2141 0.3780 0.0191 1.0
H H19 2 0.2405 0.7312 0.2343 1.0
H H20 2 0.2562 0.5970 0.5078 1.0
H H21 2 0.2711 0.2374 0.6278 1.0
H H22 2 0.2944 0.1042 0.1638 1.0
H H23 2 0.3139 0.0739 0.6377 1.0
H H24 2 0.3281 0.6525 0.1146 1.0
H H25 2 0.3422 0.0272 0.9624 1.0
H H26 2 0.3469 0.9846 0.1050 1.0
H H27 2 0.3485 0.6644 0.5792 1.0
H H28 2 0.3495 0.3913 0.8869 1.0
H H29 2 0.3550 0.3627 0.0774 1.0
H H30 2 0.3660 0.3102 0.5204 1.0
H H31 2 0.3791 0.8517 0.4609 1.0
H H32 2 0.3945 0.1568 0.4842 1.0
H H33 2 0.3947 0.8948 0.2966 1.0
H H34 2 0.4194 0.9363 0.7352 1.0
H H35 2 0.4238 0.4037 0.2221 1.0
H H36 2 0.4296 0.5663 0.4084 1.0
H H37 2 0.4341 0.4209 0.3142 1.0
H H38 2 0.4371 0.2964 0.4372 1.0
H H39 2 0.4389 0.3965 0.7335 1.0
H H40 2 0.4397 0.6351 0.9935 1.0
H H41 2 0.4477 0.1222 0.1204 1.0
H H42 2 0.4685 0.4249 0.6441 1.0
H H43 2 0.4978 0.7890 0.0197 1.0
C C44 2 0.0036 0.1668 0.9726 1.0
C C45 2 0.0175 0.7184 0.5778 1.0
C C46 2 0.0297 0.6401 0.6568 1.0
C C47 2 0.0798 0.1286 0.8957 1.0
C C48 2 0.0956 0.7299 0.7210 1.0
C C49 2 0.0967 0.1125 0.0419 1.0
C C50 2 0.1205 0.0760 0.3220 1.0
C C51 2 0.1623 0.7830 0.5474 1.0
C C52 2 0.2310 0.1612 0.7391 1.0
C C53 2 0.2409 0.1864 0.8960 1.0
C C54 2 0.2521 0.6635 0.3513 1.0
C C55 2 0.2545 0.3278 0.0647 1.0
C C56 2 0.2609 0.1653 0.0472 1.0
C C57 2 0.2708 0.3326 0.8615 1.0
C C58 2 0.2719 0.6448 0.2630 1.0
C C59 2 0.2948 0.6872 0.5299 1.0
C C60 2 0.3201 0.1996 0.8165 1.0
C C61 2 0.3202 0.1678 0.6632 1.0
C C62 2 0.3372 0.1328 0.9670 1.0
C C63 2 0.3454 0.0867 0.1155 1.0
C C64 2 0.4054 0.6669 0.3946 1.0
C C65 2 0.4093 0.7516 0.4725 1.0
C C66 2 0.4325 0.2540 0.4887 1.0
C C67 2 0.4326 0.6658 0.1127 1.0
C C68 2 0.4436 0.6183 0.2565 1.0
C C69 2 0.4733 0.4543 0.2652 1.0
C C70 2 0.4872 0.1649 0.8196 1.0
C C71 2 0.4874 0.2090 0.6734 1.0
C C72 2 0.4987 0.8715 0.3099 1.0
C C73 2 0.4998 0.1870 0.9668 1.0
O O74 2 0.0449 0.0337 0.0906 1.0
O O75 2 0.0911 0.3338 0.4120 1.0
O O76 2 0.1024 0.2557 0.7313 1.0
O O77 2 0.1298 0.6793 0.3804 1.0
O O78 2 0.1325 0.5235 0.6429 1.0
O O79 2 0.1675 0.9126 0.5391 1.0
]
|
[0.213,0.166,0.121,0.433,0.327,0.374,0.292,0.414,0.204,0.461,0.262,0.267,0.434,0.174,0.312,0.297,0.221,0.427,0.335,0.471,1.0,0.778,0.213,0.165,0.163,0.142,0.119,0.117,0.11,0.11,0.106,0.104,0.099,0.097,0.095,0.093,0.088,0.081,0.08,0.076]
|
COD
|
1545481
|
C14H14O5
|
data_[H56C56O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5679]
_cell_length_b [11.4330]
_cell_length_c [12.7993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C14O5]
_chemical_formula_sum '[H56 C56 O20]'
_cell_volume [1329.6324]
_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 0.0281 0.1429 0.7461 1.0
H H1 4 0.0310 0.2259 0.2824 1.0
H H2 4 0.0452 0.6185 0.4778 1.0
H H3 4 0.1052 0.2373 0.6942 1.0
H H4 4 0.1187 0.7135 0.5662 1.0
H H5 4 0.1330 0.5737 0.9655 1.0
H H6 4 0.1442 0.5804 0.5954 1.0
H H7 4 0.1750 0.0590 0.4895 1.0
H H8 4 0.1802 0.6040 0.3437 1.0
H H9 4 0.2104 0.0034 0.3258 1.0
H H10 4 0.3199 0.5945 0.8878 1.0
H H11 4 0.3616 0.0376 0.4116 1.0
H H12 4 0.3739 0.2007 0.7707 1.0
H H13 4 0.5000 0.1012 0.2433 1.0
C C14 4 0.0851 0.2136 0.7600 1.0
C C15 4 0.1310 0.6377 0.5382 1.0
C C16 4 0.2136 0.5180 0.9823 1.0
C C17 4 0.2256 0.1928 0.8485 1.0
C C18 4 0.2622 0.6384 0.4998 1.0
C C19 4 0.2680 0.6193 0.3990 1.0
C C20 4 0.2817 0.5697 0.1723 1.0
C C21 4 0.2824 0.5178 0.8942 1.0
C C22 4 0.3196 0.1519 0.0434 1.0
C C23 4 0.3599 0.1886 0.8386 1.0
C C24 4 0.4023 0.6210 0.3700 1.0
C C25 4 0.4083 0.5983 0.2673 1.0
C C26 4 0.4673 0.1469 0.0354 1.0
C C27 4 0.4814 0.1654 0.9335 1.0
O O28 4 0.1535 0.5631 0.1673 1.0
O O29 4 0.2054 0.1757 0.9479 1.0
O O30 4 0.2823 0.1369 0.1244 1.0
O O31 4 0.3265 0.5506 0.0842 1.0
O O32 4 0.3883 0.6616 0.5867 1.0
]
|
[0.272,0.217,0.281,0.347,0.45,0.357,0.162,0.142,0.418,0.54,0.283,0.333,0.505,0.812,0.428,0.206,0.869,0.484,0.366,0.544,1.0,0.363,0.29,0.214,0.213,0.182,0.148,0.148,0.121,0.117,0.108,0.1,0.089,0.079,0.077,0.076,0.073,0.069,0.066,0.065]
|
COD
|
2207170
|
C10H10O2
|
data_[H40C40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9720]
_cell_length_b [17.6030]
_cell_length_c [7.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C5O]
_chemical_formula_sum '[H40 C40 O8]'
_cell_volume [781.5001]
_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 0.0721 0.2312 0.5538 1.0
H H1 8 0.0929 0.6334 0.5196 1.0
H H2 8 0.1524 0.0256 0.1349 1.0
H H3 8 0.1731 0.2056 0.3663 1.0
H H4 8 0.2310 0.6448 0.6995 1.0
C C5 8 0.0623 0.5723 0.0366 1.0
C C6 8 0.1037 0.1880 0.4768 1.0
C C7 8 0.1441 0.0585 0.5424 1.0
C C8 8 0.2104 0.5152 0.0809 1.0
C C9 8 0.2415 0.6333 0.5722 1.0
O O10 8 0.1019 0.6484 0.0647 1.0
]
|
[0.933,0.831,0.968,0.895,0.96,0.809,0.714,0.332,0.833,0.996,0.981,0.745,0.928,0.815,0.873,0.359,0.219,0.577,0.843,0.913,1.0,0.686,0.271,0.256,0.228,0.192,0.124,0.124,0.122,0.094,0.088,0.079,0.074,0.066,0.045,0.045,0.043,0.042,0.039,0.035]
|
COD
|
2016579
|
C34H34N4NiO6
|
data_[Ni4H136C136N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0160]
_cell_length_b [22.8140]
_cell_length_c [17.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH34C34(N2O3)2]
_chemical_formula_sum '[Ni4 H136 C136 N16 O24]'
_cell_volume [3206.9315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1.0
H H1 8 0.0057 0.0120 0.3923 1.0
H H2 8 0.0099 0.7029 0.6339 1.0
H H3 8 0.0260 0.1285 0.3079 1.0
H H4 8 0.0291 0.5123 0.6953 1.0
H H5 8 0.0687 0.2174 0.6696 1.0
H H6 8 0.0742 0.1340 0.9528 1.0
H H7 8 0.0773 0.0521 0.1733 1.0
H H8 8 0.0908 0.5396 0.2840 1.0
H H9 8 0.0994 0.7185 0.2057 1.0
H H10 8 0.1327 0.6105 0.0384 1.0
H H11 8 0.1634 0.6799 0.7697 1.0
H H12 8 0.1639 0.6949 0.4627 1.0
H H13 8 0.1643 0.7050 0.9953 1.0
H H14 8 0.2082 0.5073 0.3877 1.0
H H15 8 0.2335 0.5832 0.7823 1.0
H H16 8 0.2363 0.1562 0.5984 1.0
H H17 8 0.2419 0.1168 0.3918 1.0
C C18 8 0.0120 0.7138 0.1714 1.0
C C19 8 0.0134 0.5249 0.3212 1.0
C C20 8 0.0419 0.2391 0.8715 1.0
C C21 8 0.0422 0.1779 0.6649 1.0
C C22 8 0.0423 0.5600 0.8512 1.0
C C23 8 0.0630 0.1603 0.3366 1.0
C C24 8 0.0972 0.6554 0.7993 1.0
C C25 8 0.1039 0.0823 0.6140 1.0
C C26 8 0.1393 0.5976 0.8070 1.0
C C27 8 0.1418 0.1411 0.6222 1.0
C C28 8 0.1732 0.2455 0.9228 1.0
C C29 8 0.1762 0.1432 0.9749 1.0
C C30 8 0.1915 0.1533 0.3865 1.0
C C31 8 0.2189 0.0444 0.5707 1.0
C C32 8 0.2337 0.5997 0.0164 1.0
C C33 8 0.2387 0.1973 0.9680 1.0
C C34 8 0.2474 0.2000 0.4292 1.0
N N35 8 0.1714 0.5113 0.0647 1.0
N N36 8 0.2167 0.0466 0.0253 1.0
O O37 8 0.0878 0.5037 0.8589 1.0
O O38 8 0.0944 0.5183 0.3910 1.0
O O39 8 0.1462 0.5641 0.5436 1.0
]
|
[0.379,0.514,0.26,0.793,0.172,0.271,0.782,0.648,0.285,0.206,0.187,0.656,0.791,0.817,0.302,0.371,0.448,0.531,0.283,0.446,1.0,0.808,0.779,0.743,0.73,0.701,0.628,0.623,0.495,0.494,0.487,0.437,0.38,0.342,0.338,0.333,0.273,0.264,0.258,0.258]
|
COD
|
2015444
|
C16H20Cl2O8
|
data_[H40C32Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9489]
_cell_length_b [11.0230]
_cell_length_c [11.2885]
_cell_angle_alpha [111.4270]
_cell_angle_beta [98.2810]
_cell_angle_gamma [108.8340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C8ClO4]
_chemical_formula_sum '[H40 C32 Cl4 O16]'
_cell_volume [936.7056]
_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 0.0098 0.1523 0.1597 1.0
H H1 2 0.0660 0.4140 0.7430 1.0
H H2 2 0.0708 0.2523 0.0915 1.0
H H3 2 0.1110 0.5250 0.5860 1.0
H H4 2 0.1190 0.8352 0.9401 1.0
H H5 2 0.1370 0.5176 0.0603 1.0
H H6 2 0.1570 0.2720 0.5260 1.0
H H7 2 0.1598 0.6757 0.1397 1.0
H H8 2 0.2446 0.6377 0.0272 1.0
H H9 2 0.2460 0.1720 0.6540 1.0
H H10 2 0.3060 0.4260 0.8720 1.0
H H11 2 0.3497 0.9891 0.8685 1.0
H H12 2 0.3618 0.0530 0.4328 1.0
H H13 2 0.3632 0.0003 0.2840 1.0
H H14 2 0.3680 0.5370 0.5750 1.0
H H15 2 0.3970 0.3520 0.2390 1.0
H H16 2 0.3976 0.1292 0.8494 1.0
H H17 2 0.4600 0.4050 0.6620 1.0
H H18 2 0.4649 0.9021 0.0803 1.0
H H19 2 0.4735 0.9419 0.6019 1.0
C C20 2 0.0142 0.7843 0.8721 1.0
C C21 2 0.0206 0.6635 0.7595 1.0
C C22 2 0.1028 0.2742 0.5867 1.0
C C23 2 0.1506 0.4225 0.6998 1.0
C C24 2 0.1893 0.2346 0.6858 1.0
C C25 2 0.1919 0.5522 0.6712 1.0
C C26 2 0.2125 0.6160 0.0972 1.0
C C27 2 0.2891 0.3968 0.7761 1.0
C C28 2 0.3619 0.6423 0.1970 1.0
C C29 2 0.3678 0.6050 0.6619 1.0
C C30 2 0.4009 0.1645 0.0394 1.0
C C31 2 0.4228 0.0884 0.9074 1.0
C C32 2 0.4256 0.0687 0.3742 1.0
C C33 2 0.4544 0.4592 0.7532 1.0
C C34 2 0.4649 0.2151 0.3864 1.0
C C35 2 0.4965 0.6102 0.7702 1.0
Cl Cl36 2 0.0563 0.1542 0.7646 1.0
Cl Cl37 2 0.1086 0.8279 0.5052 1.0
O O38 2 0.0960 0.4288 0.3333 1.0
O O39 2 0.1741 0.6664 0.7763 1.0
O O40 2 0.3055 0.1105 0.0884 1.0
O O41 2 0.3951 0.2895 0.4324 1.0
O O42 2 0.4084 0.7426 0.6624 1.0
O O43 2 0.4122 0.5358 0.1529 1.0
O O44 2 0.4326 0.7457 0.3018 1.0
O O45 2 0.4947 0.6959 0.9019 1.0
]
|
[0.274,0.305,0.249,0.29,0.464,0.303,0.243,0.586,0.254,0.275,0.244,0.364,0.394,0.316,0.241,0.29,0.455,0.261,0.234,0.131,1.0,0.98,0.765,0.717,0.699,0.696,0.651,0.63,0.626,0.614,0.601,0.597,0.587,0.582,0.562,0.557,0.541,0.527,0.497,0.496]
|
COD
|
2232740
|
C15H20N2O3
|
data_[H80C60N8O12]
loop_
_atom_type_symbol
_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 [15.7320]
_cell_length_b [9.1890]
_cell_length_c [10.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C15N2O3]
_chemical_formula_sum '[H80 C60 N8 O12]'
_cell_volume [1493.4588]
_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 0.0133 0.5389 0.1220 1.0
H H1 4 0.0431 0.2014 0.1153 1.0
H H2 4 0.1003 0.7124 0.5100 1.0
H H3 4 0.1644 0.1771 0.9224 1.0
H H4 4 0.1697 0.1713 0.4923 1.0
H H5 4 0.1725 0.2147 0.2228 1.0
H H6 4 0.1865 0.5601 0.8496 1.0
H H7 4 0.1913 0.5348 0.7017 1.0
H H8 4 0.2248 0.5232 0.1688 1.0
H H9 4 0.2471 0.6874 0.5268 1.0
H H10 4 0.3038 0.2186 0.0305 1.0
H H11 4 0.3062 0.1971 0.8813 1.0
H H12 4 0.3087 0.5962 0.3540 1.0
H H13 4 0.3242 0.0792 0.2469 1.0
H H14 4 0.3300 0.5725 0.8170 1.0
H H15 4 0.4184 0.6817 0.1980 1.0
H H16 4 0.4240 0.6276 0.5553 1.0
H H17 4 0.4883 0.1361 0.8551 1.0
H H18 4 0.4960 0.1969 0.9968 1.0
H H19 4 0.4982 0.1140 0.3469 1.0
C C20 4 0.0194 0.1592 0.1838 1.0
C C21 4 0.0728 0.6352 0.3285 1.0
C C22 4 0.1110 0.5759 0.2265 1.0
C C23 4 0.1251 0.6749 0.4406 1.0
C C24 4 0.1603 0.1521 0.2946 1.0
C C25 4 0.1895 0.2265 0.4225 1.0
C C26 4 0.1994 0.5618 0.2372 1.0
C C27 4 0.2061 0.0066 0.2873 1.0
C C28 4 0.2130 0.6602 0.4512 1.0
C C29 4 0.2494 0.6047 0.3483 1.0
C C30 4 0.2866 0.2392 0.4458 1.0
C C31 4 0.3033 0.0227 0.3151 1.0
C C32 4 0.3713 0.0361 0.5437 1.0
C C33 4 0.4508 0.6707 0.1252 1.0
C C34 4 0.4747 0.6847 0.5780 1.0
N N35 4 0.0683 0.1243 0.2853 1.0
N N36 4 0.3259 0.0948 0.4385 1.0
O O37 4 0.0645 0.5300 0.1159 1.0
O O38 4 0.3855 0.0953 0.6478 1.0
O O39 4 0.3991 0.5984 0.0189 1.0
]
|
[0.235,0.165,0.208,0.348,0.346,0.12,0.325,0.348,0.366,0.453,0.242,0.407,0.249,0.81,0.533,0.302,0.396,0.457,0.355,0.56,1.0,0.951,0.726,0.639,0.389,0.27,0.253,0.242,0.198,0.169,0.143,0.142,0.14,0.136,0.127,0.127,0.114,0.112,0.11,0.107]
|
COD
|
2017080
|
C22H24CuN2O9
|
data_[Cu4H96C88N8O36]
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 [13.3333]
_cell_length_b [15.1250]
_cell_length_c [11.9108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH24C22N2O9]
_chemical_formula_sum '[Cu4 H96 C88 N8 O36]'
_cell_volume [2242.7295]
_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 0.3613 0.2347 0.6035 1.0
H H1 4 0.0165 0.6604 0.5492 1.0
H H2 4 0.0280 0.0926 0.4580 1.0
H H3 4 0.0506 0.1670 0.7271 1.0
H H4 4 0.1142 0.0183 0.9414 1.0
H H5 4 0.1178 0.6693 0.7933 1.0
H H6 4 0.1274 0.6881 0.3760 1.0
H H7 4 0.1540 0.5561 0.1302 1.0
H H8 4 0.1593 0.6287 0.9261 1.0
H H9 4 0.1604 0.1697 0.9653 1.0
H H10 4 0.1642 0.7306 0.5071 1.0
H H11 4 0.2255 0.5065 0.3288 1.0
H H12 4 0.2267 0.1652 0.7383 1.0
H H13 4 0.2573 0.6888 0.2977 1.0
H H14 4 0.3386 0.0835 0.0376 1.0
H H15 4 0.3402 0.5803 0.9782 1.0
H H16 4 0.3819 0.0054 0.6748 1.0
H H17 4 0.4079 0.5861 0.5644 1.0
H H18 4 0.4196 0.1197 0.9913 1.0
H H19 4 0.4304 0.6734 0.3064 1.0
H H20 4 0.4496 0.1821 0.2914 1.0
H H21 4 0.4592 0.2181 0.8218 1.0
H H22 4 0.4814 0.0521 0.8778 1.0
H H23 4 0.4859 0.5254 0.2141 1.0
H H24 4 0.4876 0.0995 0.5202 1.0
C C25 4 -0.0000 0.0691 0.3789 1.0
C C26 4 0.0042 0.7458 0.4123 1.0
C C27 4 0.0228 0.0187 0.1977 1.0
C C28 4 0.0319 0.1974 0.0102 1.0
C C29 4 0.0670 0.0541 0.3131 1.0
C C30 4 0.0714 0.2018 0.6728 1.0
C C31 4 0.0858 0.5022 0.3607 1.0
C C32 4 0.1079 0.5488 0.1746 1.0
C C33 4 0.1193 0.7406 0.4217 1.0
C C34 4 0.1378 0.2030 0.0196 1.0
C C35 4 0.1505 0.5175 0.2934 1.0
C C36 4 0.1632 0.6811 0.8780 1.0
C C37 4 0.1762 0.2004 0.6782 1.0
C C38 4 0.1799 0.0646 0.3353 1.0
C C39 4 0.1970 0.0332 0.2371 1.0
C C40 4 0.2593 0.1029 0.4488 1.0
C C41 4 0.2772 0.6935 0.8862 1.0
C C42 4 0.2982 0.0223 0.2113 1.0
C C43 4 0.3086 0.7332 0.3360 1.0
C C44 4 0.3569 0.6312 0.9415 1.0
C C45 4 0.4116 0.7243 0.3413 1.0
C C46 4 0.4598 0.6433 0.9430 1.0
N N47 4 0.2106 0.2465 0.6023 1.0
N N48 4 0.4888 0.7146 0.8946 1.0
O O49 4 0.1015 0.0045 0.1500 1.0
O O50 4 0.2786 0.0615 0.5438 1.0
O O51 4 0.2902 0.5058 0.6092 1.0
O O52 4 0.2959 0.1801 0.4416 1.0
O O53 4 0.3617 0.1321 0.0105 1.0
O O54 4 0.3824 0.0437 0.2965 1.0
O O55 4 0.4194 0.2363 0.2807 1.0
O O56 4 0.4284 0.5245 0.2369 1.0
O O57 4 0.4782 0.5998 0.5898 1.0
]
|
[0.318,0.272,0.152,0.527,0.325,0.326,0.205,0.563,0.406,0.362,0.582,0.345,0.762,0.648,0.58,0.297,0.59,0.585,0.447,0.555,1.0,0.844,0.631,0.61,0.332,0.329,0.298,0.281,0.263,0.259,0.23,0.228,0.18,0.18,0.179,0.175,0.174,0.171,0.168,0.167]
|
COD
|
2234836
|
C34H27MnN3O8
|
data_[Mn4H108C136N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1420]
_cell_length_b [9.6734]
_cell_length_c [21.3130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH27C34N3O8]
_chemical_formula_sum '[Mn4 H108 C136 N12 O32]'
_cell_volume [2978.2263]
_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 0.4453 0.2123 0.1625 1.0
H H1 4 0.0172 0.1889 0.9236 1.0
H H2 4 0.0383 0.1852 0.6211 1.0
H H3 4 0.0517 0.5462 0.1502 1.0
H H4 4 0.0639 0.0847 0.2681 1.0
H H5 4 0.0773 0.7177 0.7922 1.0
H H6 4 0.1161 0.1938 0.9145 1.0
H H7 4 0.1210 0.7045 0.6173 1.0
H H8 4 0.1226 0.0187 0.8107 1.0
H H9 4 0.1227 0.1583 0.0401 1.0
H H10 4 0.1699 0.5666 0.5158 1.0
H H11 4 0.1743 0.1293 0.4936 1.0
H H12 4 0.1787 0.0747 0.2178 1.0
H H13 4 0.1964 0.6013 0.0160 1.0
H H14 4 0.2012 0.1248 0.0911 1.0
H H15 4 0.2332 0.7378 0.8415 1.0
H H16 4 0.2394 0.0298 0.7625 1.0
H H17 4 0.2792 0.7080 0.6681 1.0
H H18 4 0.3457 0.1291 0.3601 1.0
H H19 4 0.3514 0.1131 0.8744 1.0
H H20 4 0.3615 0.5839 0.9057 1.0
H H21 4 0.3683 0.5724 0.4423 1.0
H H22 4 0.3894 0.7325 0.0069 1.0
H H23 4 0.3938 0.5366 0.5531 1.0
H H24 4 0.4220 0.7461 0.1190 1.0
H H25 4 0.4378 0.5394 0.7086 1.0
H H26 4 0.4406 0.5478 0.1795 1.0
H H27 4 0.4717 0.0192 0.7883 1.0
C C28 4 0.0016 0.5167 0.1156 1.0
C C29 4 0.0069 0.6228 0.9013 1.0
C C30 4 0.0547 0.2343 0.9000 1.0
C C31 4 0.0618 0.1100 0.4175 1.0
C C32 4 0.0806 0.6678 0.9503 1.0
C C33 4 0.0817 0.7131 0.7000 1.0
C C34 4 0.0824 0.2171 0.7951 1.0
C C35 4 0.0882 0.6837 0.4671 1.0
C C36 4 0.0992 0.1628 0.2671 1.0
C C37 4 0.1170 0.7199 0.7663 1.0
C C38 4 0.1327 0.0656 0.4683 1.0
C C39 4 0.1346 0.1016 0.7927 1.0
C C40 4 0.1436 0.7098 0.6629 1.0
C C41 4 0.1442 0.5722 0.9830 1.0
C C42 4 0.1686 0.1567 0.2374 1.0
C C43 4 0.2044 0.1081 0.7637 1.0
C C44 4 0.2110 0.7298 0.7959 1.0
C C45 4 0.2229 0.2303 0.7363 1.0
C C46 4 0.2389 0.7145 0.6934 1.0
C C47 4 0.2736 0.7284 0.7600 1.0
C C48 4 0.3046 0.2419 0.7116 1.0
C C49 4 0.3589 0.1206 0.4054 1.0
C C50 4 0.3627 0.1263 0.9193 1.0
C C51 4 0.3680 0.5064 0.9325 1.0
C C52 4 0.3690 0.2417 0.4444 1.0
C C53 4 0.3726 0.0170 0.9590 1.0
C C54 4 0.3740 0.7472 0.7921 1.0
C C55 4 0.3873 0.5233 0.0012 1.0
C C56 4 0.3884 0.2288 0.5130 1.0
C C57 4 0.3895 0.0400 0.0260 1.0
C C58 4 0.3966 0.6522 0.0319 1.0
C C59 4 0.3979 0.0932 0.5416 1.0
C C60 4 0.4160 0.6605 0.0982 1.0
C C61 4 0.4266 0.5407 0.1340 1.0
N N62 4 0.0154 0.2090 0.8317 1.0
N N63 4 0.3996 0.1619 0.0532 1.0
N N64 4 0.4181 0.0848 0.6077 1.0
O O65 4 0.0275 0.6014 0.4476 1.0
O O66 4 0.1634 0.0965 0.0553 1.0
O O67 4 0.1701 0.6488 0.5065 1.0
O O68 4 0.3049 0.1694 0.1688 1.0
O O69 4 0.3728 0.1658 0.7357 1.0
O O70 4 0.4030 0.7085 0.3497 1.0
O O71 4 0.4304 0.7202 0.7602 1.0
O O72 4 0.4747 0.5104 0.6883 1.0
]
|
[0.425,0.189,0.459,0.413,0.136,0.246,0.531,0.428,0.835,0.521,0.246,0.282,0.783,0.643,0.226,0.784,0.282,0.365,0.272,0.204,1.0,0.465,0.456,0.451,0.441,0.421,0.327,0.301,0.299,0.291,0.282,0.265,0.255,0.233,0.23,0.223,0.216,0.211,0.206,0.204]
|
COD
|
2235979
|
C9H8Cl2N2OS
|
data_[H16C18S2N4Cl4O2]
loop_
_atom_type_symbol
_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 [7.7290]
_cell_length_b [8.0470]
_cell_length_c [10.0150]
_cell_angle_alpha [88.0500]
_cell_angle_beta [76.3900]
_cell_angle_gamma [66.5700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C9SN2Cl2O]
_chemical_formula_sum '[H16 C18 S2 N4 Cl4 O2]'
_cell_volume [554.2386]
_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 0.1560 0.9470 0.5740 1.0
H H1 2 0.1750 0.2180 0.7900 1.0
H H2 2 0.2449 0.1416 0.1525 1.0
H H3 2 0.3704 0.2768 0.4187 1.0
H H4 2 0.4218 0.4319 0.8611 1.0
H H5 2 0.4466 0.1563 0.9463 1.0
H H6 2 0.4576 0.6603 0.6231 1.0
H H7 2 0.4901 0.7510 0.4836 1.0
C C8 2 0.0252 0.1592 0.6941 1.0
C C9 2 0.0838 0.5813 0.1441 1.0
C C10 2 0.1012 0.4131 0.1927 1.0
C C11 2 0.2043 0.5857 0.0189 1.0
C C12 2 0.2355 0.2534 0.1192 1.0
C C13 2 0.3407 0.4272 0.9447 1.0
C C14 2 0.3548 0.2629 0.9958 1.0
C C15 2 0.3676 0.9341 0.6494 1.0
C C16 2 0.4980 0.7506 0.5779 1.0
S S17 2 0.1913 0.7880 0.3384 1.0
N N18 2 0.0603 0.2561 0.7811 1.0
N N19 2 0.1818 0.0040 0.6306 1.0
Cl Cl20 2 0.0463 0.5985 0.6511 1.0
Cl Cl21 2 0.1853 0.7923 0.9547 1.0
O O22 2 0.4216 0.0138 0.7199 1.0
]
|
[0.294,0.333,0.306,0.349,0.232,0.275,0.281,0.444,0.506,0.365,0.422,0.326,0.598,0.262,0.143,0.562,0.534,0.281,0.338,0.357,1.0,0.672,0.417,0.34,0.334,0.307,0.262,0.24,0.235,0.232,0.226,0.217,0.216,0.215,0.206,0.206,0.194,0.191,0.182,0.181]
|
COD
|
2227314
|
C12H11ClN2O6S
|
data_[H44C48S4N8Cl4O24]
loop_
_atom_type_symbol
_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 [7.9455]
_cell_length_b [10.9173]
_cell_length_c [16.3535]
_cell_angle_alpha [85.2230]
_cell_angle_beta [83.3270]
_cell_angle_gamma [85.8420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C12SN2ClO6]
_chemical_formula_sum '[H44 C48 S4 N8 Cl4 O24]'
_cell_volume [1401.2224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0138 0.7854 0.1922 1.0
H H1 2 0.0354 0.1617 0.9528 1.0
H H2 2 0.0630 0.5529 0.2952 1.0
H H3 2 0.0741 0.1814 0.6734 1.0
H H4 2 0.1114 0.1140 0.4703 1.0
H H5 2 0.1450 0.5040 0.4204 1.0
H H6 2 0.1478 0.6948 0.6997 1.0
H H7 2 0.1600 0.7210 0.8940 1.0
H H8 2 0.1797 0.0749 0.9745 1.0
H H9 2 0.2011 0.4721 0.9060 1.0
H H10 2 0.2100 0.0460 0.1720 1.0
H H11 2 0.2607 0.0013 0.3695 1.0
H H12 2 0.2760 0.4550 0.7030 1.0
H H13 2 0.3161 0.4057 0.5095 1.0
H H14 2 0.3280 0.7680 0.3790 1.0
H H15 2 0.3498 0.8004 0.1792 1.0
H H16 2 0.3560 0.9830 0.8740 1.0
H H17 2 0.3573 0.3642 0.0015 1.0
H H18 2 0.4503 0.3331 0.2029 1.0
H H19 2 0.4525 0.9506 0.7443 1.0
H H20 2 0.4629 0.3218 0.4801 1.0
H H21 2 0.4743 0.7149 0.6671 1.0
C C22 2 0.0160 0.8038 0.8341 1.0
C C23 2 0.0231 0.1766 0.2522 1.0
C C24 2 0.0319 0.7777 0.6053 1.0
C C25 2 0.0653 0.7556 0.6861 1.0
C C26 2 0.0800 0.1608 0.7950 1.0
C C27 2 0.0904 0.1302 0.4155 1.0
C C28 2 0.1325 0.1417 0.7151 1.0
C C29 2 0.1508 0.0873 0.2728 1.0
C C30 2 0.1572 0.4990 0.3023 1.0
C C31 2 0.1670 0.0994 0.8593 1.0
C C32 2 0.1802 0.0630 0.3552 1.0
C C33 2 0.2462 0.4494 0.2365 1.0
C C34 2 0.2756 0.0617 0.6954 1.0
C C35 2 0.2913 0.4179 0.8885 1.0
C C36 2 0.3316 0.4023 0.8047 1.0
C C37 2 0.3394 0.3932 0.3938 1.0
C C38 2 0.3581 0.0040 0.7567 1.0
C C39 2 0.3847 0.3531 0.9457 1.0
C C40 2 0.3878 0.3677 0.2479 1.0
C C41 2 0.4327 0.3398 0.3250 1.0
C C42 2 0.4393 0.7451 0.1624 1.0
C C43 2 0.4686 0.3209 0.7789 1.0
C C44 2 0.4802 0.7288 0.0796 1.0
C C45 2 0.4856 0.6925 0.3098 1.0
S S46 2 0.1457 0.6906 0.5288 1.0
S S47 2 0.3553 0.8074 0.0075 1.0
N N48 2 0.1222 0.1136 0.9379 1.0
N N49 2 0.2051 0.4704 0.3786 1.0
N N50 2 0.3036 0.0237 0.8364 1.0
N N51 2 0.3772 0.3710 0.4699 1.0
Cl Cl52 2 0.1876 0.4897 0.1390 1.0
Cl Cl53 2 0.3466 0.0352 0.5943 1.0
O O54 2 0.0291 0.6635 0.4692 0.5
O O55 2 0.0311 0.6780 0.4716 0.5
O O56 2 0.0653 0.1432 0.1101 1.0
O O57 2 0.1494 0.7286 0.8448 1.0
O O58 2 0.1980 0.5704 0.5674 0.5
O O59 2 0.2139 0.7391 0.0023 0.53
O O60 2 0.2160 0.5844 0.5741 0.5
O O61 2 0.2330 0.7110 0.9936 0.47
O O62 2 0.2360 0.4678 0.7515 1.0
O O63 2 0.2477 0.0222 0.2163 1.0
O O64 2 0.2660 0.9060 0.0472 0.47
O O65 2 0.2812 0.7740 0.4908 0.5
O O66 2 0.2876 0.7551 0.4923 0.5
O O67 2 0.3040 0.9285 0.0377 0.53
O O68 2 0.3497 0.7651 0.3284 1.0
O O69 2 0.4347 0.3630 0.6376 1.0
O O70 2 0.4600 0.8370 0.9357 0.47
O O71 2 0.4650 0.8220 0.9280 0.53
]
|
[0.301,0.294,0.588,0.299,0.462,0.316,0.196,0.211,0.168,0.305,0.338,0.173,0.204,0.396,0.4,0.284,0.23,0.53,0.548,0.308,1.0,0.913,0.305,0.234,0.211,0.165,0.16,0.135,0.128,0.117,0.116,0.109,0.104,0.102,0.095,0.094,0.09,0.088,0.084,0.08]
|
COD
|
2218865
|
C16H14Br2N2
|
data_[H28C32Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2578]
_cell_length_b [4.6549]
_cell_length_c [25.3272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8BrN]
_chemical_formula_sum '[H28 C32 Br4 N4]'
_cell_volume [736.3176]
_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 0.0640 0.6950 0.9623 1.0
H H1 4 0.1280 0.0670 0.6887 1.0
H H2 4 0.2070 0.5260 0.5656 1.0
H H3 4 0.2830 0.1090 0.5004 1.0
H H4 4 0.3440 0.6150 0.1248 1.0
H H5 4 0.3480 0.0240 0.8617 1.0
H H6 4 0.4480 0.2120 0.4612 1.0
C C7 4 0.0766 0.5762 0.1657 1.0
C C8 4 0.0838 0.5062 0.4030 1.0
C C9 4 0.1226 0.6030 0.5927 1.0
C C10 4 0.1288 0.1862 0.3304 1.0
C C11 4 0.1634 0.7313 0.4399 1.0
C C12 4 0.2013 0.6822 0.1268 1.0
C C13 4 0.2106 0.1004 0.8639 1.0
C C14 4 0.4077 0.0477 0.4809 1.0
Br Br15 4 0.3020 0.0339 0.2783 1.0
N N16 4 0.3552 0.6793 0.9427 1.0
]
|
[0.259,0.317,0.264,0.526,0.683,0.269,0.317,0.437,0.494,0.429,0.997,0.294,0.336,0.726,0.336,0.424,0.657,0.575,0.573,0.575,1.0,0.923,0.882,0.833,0.817,0.746,0.631,0.63,0.605,0.557,0.528,0.498,0.478,0.422,0.415,0.402,0.398,0.397,0.396,0.387]
|
COD
|
2237046
|
C13H13N3O2
|
data_[H52C52N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.5560]
_cell_length_b [20.8810]
_cell_length_c [4.6651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C13N3O2]
_chemical_formula_sum '[H52 C52 N12 O8]'
_cell_volume [1223.1045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0014 0.5728 0.0103 1.0
H H1 4 0.0044 0.0542 0.1767 1.0
H H2 4 0.0057 0.5098 0.0883 1.0
H H3 4 0.0337 0.8684 0.3308 1.0
H H4 4 0.0962 0.1829 0.3089 1.0
H H5 4 0.1280 0.5931 0.5769 1.0
H H6 4 0.1293 0.2692 0.0038 1.0
H H7 4 0.1307 0.0115 0.8539 1.0
H H8 4 0.1545 0.4193 0.8558 1.0
H H9 4 0.1863 0.8492 0.8974 1.0
H H10 4 0.1948 0.4979 0.1972 1.0
H H11 4 0.2019 0.3360 0.5514 1.0
H H12 4 0.2153 0.0974 0.3495 1.0
C C13 4 0.0665 0.9407 0.6095 1.0
C C14 4 0.0893 0.8945 0.4047 1.0
C C15 4 0.1468 0.9794 0.7161 1.0
C C16 4 0.1571 0.6804 0.3807 1.0
C C17 4 0.1594 0.1834 0.1969 1.0
C C18 4 0.1759 0.6282 0.5631 1.0
C C19 4 0.1776 0.2343 0.0183 1.0
C C20 4 0.1931 0.8860 0.3068 1.0
C C21 4 0.2200 0.8367 0.0809 1.0
C C22 4 0.2259 0.4248 0.9188 1.0
C C23 4 0.2280 0.7317 0.3583 1.0
C C24 4 0.2315 0.1313 0.2207 1.0
C C25 4 0.2499 0.4715 0.1226 1.0
N N26 4 0.0747 0.6947 0.1976 1.0
N N27 4 0.0894 0.7501 0.0616 1.0
N N28 4 0.1840 0.7724 0.1604 1.0
O O29 4 0.0066 0.5344 0.9506 1.0
O O30 4 0.0104 0.3395 0.6496 1.0
]
|
[0.322,0.461,0.382,0.436,0.24,0.091,0.429,0.456,0.597,0.431,0.542,0.157,0.665,0.567,0.684,0.268,0.792,0.439,0.385,0.531,1.0,0.778,0.745,0.704,0.579,0.557,0.515,0.379,0.309,0.303,0.302,0.292,0.286,0.26,0.256,0.232,0.23,0.208,0.189,0.159]
|
COD
|
2015053
|
C16H14BrN3
|
data_[H56C64Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5387]
_cell_length_b [6.8551]
_cell_length_c [15.2767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C16BrN3]
_chemical_formula_sum '[H56 C64 Br4 N12]'
_cell_volume [1364.8676]
_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 0.0073 0.2322 0.8379 1.0
H H1 4 0.0629 0.1157 0.9286 1.0
H H2 4 0.0873 0.0623 0.8347 1.0
H H3 4 0.0937 0.5564 0.0260 1.0
H H4 4 0.1053 0.6695 0.8297 1.0
H H5 4 0.1705 0.6315 0.5230 1.0
H H6 4 0.1814 0.7316 0.2775 1.0
H H7 4 0.2361 0.5006 0.9272 0.853
H H8 4 0.2577 0.1495 0.9997 1.0
H H9 4 0.2915 0.6289 0.9180 0.147
H H10 4 0.3086 0.6642 0.9013 0.853
H H11 4 0.3207 0.7113 0.8296 0.147
H H12 4 0.3289 0.2111 0.3664 1.0
H H13 4 0.3638 0.0423 0.3073 1.0
H H14 4 0.4310 0.6610 0.1965 1.0
H H15 4 0.4805 0.0595 0.8276 1.0
C C16 4 0.0339 0.1050 0.8627 1.0
C C17 4 0.0517 0.0409 0.1573 1.0
C C18 4 0.1219 0.1748 0.6196 1.0
C C19 4 0.1385 0.0146 0.2327 1.0
C C20 4 0.1385 0.0043 0.5776 1.0
C C21 4 0.1635 0.6454 0.8035 1.0
C C22 4 0.2175 0.1445 0.2485 1.0
C C23 4 0.2362 0.5604 0.1276 1.0
C C24 4 0.2412 0.6169 0.5536 1.0
C C25 4 0.2581 0.5600 0.8765 0.853
C C26 4 0.2785 0.6140 0.8510 0.147
C C27 4 0.2917 0.7362 0.1123 1.0
C C28 4 0.2926 0.0497 0.0393 1.0
C C29 4 0.3055 0.0958 0.3272 1.0
C C30 4 0.3959 0.7402 0.6564 1.0
C C31 4 0.3960 0.0683 0.0839 1.0
C C32 4 0.4487 0.5746 0.6425 1.0
Br Br33 4 0.4670 0.2034 0.5656 1.0
N N34 4 0.0433 0.1944 0.1021 1.0
N N35 4 0.2094 0.2011 0.6918 1.0
N N36 4 0.2803 0.0586 0.6978 1.0
]
|
[0.196,0.472,0.374,0.419,0.775,0.333,0.786,0.319,0.611,0.594,0.337,0.459,0.998,0.269,0.855,0.52,0.631,0.758,0.37,0.764,1.0,0.867,0.86,0.845,0.509,0.497,0.458,0.391,0.365,0.355,0.313,0.302,0.302,0.279,0.269,0.251,0.249,0.235,0.229,0.229]
|
COD
|
2239332
|
C15H18O5
|
data_[H144C120O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1309]
_cell_length_b [29.2552]
_cell_length_c [10.3091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H18(C3O)5]
_chemical_formula_sum '[H144 C120 O40]'
_cell_volume [2753.8318]
_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 0.0273 0.5871 0.5361 1.0
H H1 8 0.0277 0.2292 0.9064 1.0
H H2 8 0.0488 0.0891 0.5364 1.0
H H3 8 0.0580 0.2407 0.5333 1.0
H H4 8 0.0603 0.1433 0.5557 1.0
H H5 8 0.0698 0.7218 0.4663 1.0
H H6 8 0.1132 0.7261 0.8065 1.0
H H7 8 0.1185 0.1636 0.3331 1.0
H H8 8 0.1323 0.2059 0.2355 1.0
H H9 8 0.1362 0.5364 0.7105 1.0
H H10 8 0.1431 0.5994 0.1512 1.0
H H11 8 0.1870 0.5676 0.3270 1.0
H H12 8 0.2055 0.1126 0.5552 1.0
H H13 8 0.2233 0.6813 0.2891 1.0
H H14 8 0.2234 0.0037 0.7097 1.0
H H15 8 0.2256 0.5285 0.5789 1.0
H H16 8 0.2344 0.6786 0.6599 1.0
H H17 8 0.2399 0.0566 0.9973 1.0
C C18 8 0.0179 0.7444 0.5192 1.0
C C19 8 0.0589 0.1012 0.0084 1.0
C C20 8 0.0961 0.0257 0.1279 1.0
C C21 8 0.1021 0.1137 0.5805 1.0
C C22 8 0.1456 0.1342 0.9265 1.0
C C23 8 0.1637 0.1386 0.7935 1.0
C C24 8 0.1693 0.0667 0.0655 1.0
C C25 8 0.1722 0.1442 0.1480 1.0
C C26 8 0.1737 0.7021 0.8383 1.0
C C27 8 0.1752 0.1765 0.2613 1.0
C C28 8 0.1880 0.6959 0.9717 1.0
C C29 8 0.1919 0.5141 0.6594 1.0
C C30 8 0.2188 0.1617 0.0145 1.0
C C31 8 0.2465 0.6737 0.7504 1.0
C C32 8 0.2495 0.0973 0.1692 1.0
O O33 8 0.0236 0.1290 0.1196 1.0
O O34 8 0.0353 0.5248 0.3538 1.0
O O35 8 0.0902 0.1079 0.7175 1.0
O O36 8 0.1190 0.7220 0.0643 1.0
O O37 8 0.2221 0.0815 0.2971 1.0
]
|
[0.216,0.333,0.255,0.159,0.547,0.289,0.35,0.444,0.257,0.148,0.191,0.612,0.278,0.27,0.595,0.526,0.559,0.407,0.172,0.194,1.0,0.496,0.411,0.308,0.256,0.237,0.236,0.22,0.218,0.211,0.2,0.18,0.177,0.177,0.171,0.163,0.158,0.157,0.155,0.15]
|
COD
|
2232479
|
C25H23AuClN2P
|
data_[P4H92Au4C100N8Cl4]
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
Au 2.5400 1.3500 1.0700
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 [12.5888]
_cell_length_b [14.1443]
_cell_length_c [15.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH23AuC25N2Cl]
_chemical_formula_sum '[P4 H92 Au4 C100 N8 Cl4]'
_cell_volume [2252.1710]
_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 0.2154 0.1190 0.3957 1.0
H H1 4 0.0120 0.0230 0.8190 1.0
H H2 4 0.0142 0.6641 0.3413 1.0
H H3 4 0.0327 0.0989 0.6940 1.0
H H4 4 0.0498 0.5913 0.4312 1.0
H H5 4 0.1088 0.0730 0.0394 1.0
H H6 4 0.1100 0.2098 0.6290 1.0
H H7 4 0.1350 0.0475 0.5237 1.0
H H8 4 0.1386 0.5982 0.0945 1.0
H H9 4 0.1755 0.6026 0.3175 1.0
H H10 4 0.2145 0.7305 0.0578 1.0
H H11 4 0.2197 0.5371 0.4148 1.0
H H12 4 0.2894 0.7178 0.9518 1.0
H H13 4 0.2900 0.5731 0.8817 1.0
H H14 4 0.3203 0.0667 0.0930 1.0
H H15 4 0.3257 0.1994 0.9284 1.0
H H16 4 0.3258 0.2084 0.6920 1.0
H H17 4 0.3427 0.7001 0.2848 1.0
H H18 4 0.3762 0.6442 0.7616 1.0
H H19 4 0.4389 0.1015 0.3935 1.0
H H20 4 0.4412 0.0653 0.6052 1.0
H H21 4 0.4583 0.0961 0.8137 1.0
H H22 4 0.4851 0.0800 0.2692 1.0
H H23 4 0.4905 0.6224 0.4409 1.0
Au Au24 4 0.0582 0.2175 0.3648 1.0
C C25 4 0.0032 0.1011 0.1447 1.0
C C26 4 0.1191 0.0991 0.7179 1.0
C C27 4 0.1430 0.0939 0.1848 1.0
C C28 4 0.1639 0.5407 0.3383 1.0
C C29 4 0.1655 0.1655 0.6792 1.0
C C30 4 0.1668 0.5053 0.0094 1.0
C C31 4 0.1685 0.5929 0.0515 1.0
C C32 4 0.1744 0.0795 0.1107 1.0
C C33 4 0.2043 0.0339 0.7923 1.0
C C34 4 0.2134 0.0032 0.4450 1.0
C C35 4 0.2141 0.6721 0.0297 1.0
C C36 4 0.2435 0.1007 0.2921 1.0
C C37 4 0.2589 0.6644 0.9664 1.0
C C38 4 0.2592 0.5775 0.9242 1.0
C C39 4 0.2929 0.1645 0.7160 1.0
C C40 4 0.3013 0.0751 0.1429 1.0
C C41 4 0.3647 0.1739 0.5026 1.0
C C42 4 0.3718 0.0968 0.7897 1.0
C C43 4 0.3719 0.0960 0.3224 1.0
C C44 4 0.3860 0.2313 0.9902 1.0
C C45 4 0.3998 0.0832 0.2481 1.0
C C46 4 0.4159 0.7317 0.3381 1.0
C C47 4 0.4359 0.6753 0.8242 1.0
C C48 4 0.4543 0.1281 0.5958 1.0
C C49 4 0.4952 0.1849 0.0686 1.0
N N50 4 0.0308 0.5311 0.3046 1.0
N N51 4 0.3313 0.0310 0.8295 1.0
Cl Cl52 4 0.0912 0.6766 0.6539 1.0
]
|
[0.279,0.23,0.325,0.245,0.461,0.325,0.215,0.28,0.107,0.225,0.288,0.361,0.146,0.236,0.633,0.468,0.685,0.493,0.159,0.752,1.0,0.855,0.626,0.59,0.588,0.563,0.562,0.557,0.553,0.55,0.536,0.503,0.487,0.478,0.458,0.43,0.427,0.419,0.416,0.413]
|
COD
|
2202270
|
C21H18F3N3O6S3
|
data_[H72C84S12N12O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2603]
_cell_length_b [16.4739]
_cell_length_c [11.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H6C7SNO2F]
_chemical_formula_sum '[H72 C84 S12 N12 O24 F12]'
_cell_volume [2344.6263]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0050 0.6285 0.3813 1.0
H H1 8 0.0603 0.1360 0.4314 1.0
H H2 8 0.0777 0.6282 0.1017 1.0
H H3 8 0.1076 0.1285 0.8575 1.0
H H4 8 0.2098 0.5224 0.6811 1.0
H H5 8 0.2192 0.6294 0.8915 1.0
H H6 8 0.2256 0.0160 0.9937 1.0
H H7 8 0.2363 0.6736 0.7728 1.0
H H8 4 0.0324 0.2500 0.2468 1.0
H H9 4 0.0802 0.7500 0.6881 1.0
C C10 8 0.0067 0.6118 0.5533 1.0
C C11 8 0.0401 0.6770 0.1089 1.0
C C12 8 0.0454 0.6077 0.4423 1.0
C C13 8 0.0685 0.5795 0.6422 1.0
C C14 8 0.0698 0.1770 0.8670 1.0
C C15 8 0.1448 0.5722 0.4237 1.0
C C16 8 0.1689 0.5437 0.6207 1.0
C C17 8 0.1993 0.6768 0.8465 1.0
C C18 8 0.2074 0.5399 0.5099 1.0
C C19 4 0.0461 0.7500 0.7635 1.0
C C20 4 0.0943 0.7500 0.0955 1.0
C C21 4 0.1222 0.2500 0.8572 1.0
S S22 8 0.0240 0.5924 0.7851 1.0
S S23 4 0.2311 0.7500 0.0506 1.0
N N24 8 0.0798 0.6783 0.8284 1.0
N N25 4 0.2325 0.7500 0.9067 1.0
O O26 8 0.0701 0.5307 0.8558 1.0
O O27 8 0.0908 0.1061 0.2160 1.0
O O28 8 0.2203 0.1747 0.5819 1.0
F F29 8 0.1827 0.5681 0.3140 1.0
F F30 4 0.2309 0.2500 0.8380 1.0
]
|
[0.367,0.198,0.196,0.249,0.263,0.492,0.208,0.342,0.254,0.443,0.296,0.188,0.302,0.888,0.24,0.347,0.197,0.548,0.525,0.191,1.0,0.878,0.821,0.634,0.585,0.569,0.481,0.457,0.425,0.404,0.391,0.345,0.328,0.32,0.315,0.303,0.27,0.263,0.263,0.237]
|
COD
|
2227511
|
C14H9N3O3
|
data_[H18C28N6O6]
loop_
_atom_type_symbol
_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 [6.0643]
_cell_length_b [5.3676]
_cell_length_c [18.2443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C14(NO)3]
_chemical_formula_sum '[H18 C28 N6 O6]'
_cell_volume [593.5788]
_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 0.0598 0.2989 0.7064 1.0
H H1 2 0.1133 0.6690 0.5288 1.0
H H2 2 0.1334 0.0757 0.9226 1.0
H H3 2 0.1737 0.3607 0.8284 1.0
H H4 2 0.1817 0.5887 0.0050 1.0
H H5 2 0.1866 0.1769 0.3930 1.0
H H6 2 0.3949 0.9671 0.5421 1.0
H H7 2 0.4287 0.9735 0.7993 1.0
H H8 2 0.4576 0.8784 0.0290 1.0
C C9 2 0.0215 0.1958 0.9126 1.0
C C10 2 0.0437 0.3623 0.8562 1.0
C C11 2 0.0718 0.1693 0.6713 1.0
C C12 2 0.0743 0.2998 0.3886 1.0
C C13 2 0.0867 0.4856 0.3366 1.0
C C14 2 0.1048 0.7945 0.5653 1.0
C C15 2 0.1248 0.0355 0.1609 1.0
C C16 2 0.1678 0.7030 0.0444 1.0
C C17 2 0.2496 0.1547 0.6252 1.0
C C18 2 0.2685 0.3411 0.2329 1.0
C C19 2 0.2705 0.9715 0.5725 1.0
C C20 2 0.3147 0.0427 0.1175 1.0
C C21 2 0.3319 0.8739 0.0588 1.0
C C22 2 0.4591 0.3556 0.1886 1.0
N N23 2 0.1038 0.1916 0.2201 1.0
N N24 2 0.4238 0.3419 0.6340 1.0
N N25 2 0.4817 0.2107 0.1323 1.0
O O26 2 0.2692 0.5001 0.2914 1.0
O O27 2 0.4252 0.4758 0.6880 1.0
O O28 2 0.4391 0.8540 0.4141 1.0
]
|
[0.271,0.332,0.216,0.275,0.298,0.213,0.423,0.566,0.5,0.213,0.198,0.847,0.191,0.233,0.612,0.377,0.436,0.666,0.432,0.905,1.0,0.373,0.3,0.258,0.204,0.191,0.18,0.178,0.167,0.15,0.141,0.131,0.126,0.123,0.119,0.11,0.107,0.107,0.107,0.103]
|
COD
|
2227810
|
C20H28Cl3N3O3
|
data_[H112C80N12Cl12O12]
loop_
_atom_type_symbol
_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 [7.7622]
_cell_length_b [26.8709]
_cell_length_c [10.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C20N3(ClO)3]
_chemical_formula_sum '[H112 C80 N12 Cl12 O12]'
_cell_volume [2230.9138]
_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 0.0146 0.2094 0.2179 1.0
H H1 4 0.0630 0.0345 0.1260 1.0
H H2 4 0.0730 0.5731 0.1930 1.0
H H3 4 0.0800 0.5063 0.3610 1.0
H H4 4 0.1177 0.1256 0.1876 1.0
H H5 4 0.1191 0.6241 0.4586 1.0
H H6 4 0.1216 0.5829 0.6657 1.0
H H7 4 0.1337 0.2062 0.8655 1.0
H H8 4 0.1354 0.6834 0.4515 1.0
H H9 4 0.1362 0.0658 0.6870 1.0
H H10 4 0.1390 0.2354 0.9960 1.0
H H11 4 0.1520 0.1342 0.9820 1.0
H H12 4 0.1539 0.5085 0.0782 1.0
H H13 4 0.1570 0.6146 0.1630 1.0
H H14 4 0.1614 0.1923 0.3189 1.0
H H15 4 0.1900 0.5710 0.9680 1.0
H H16 4 0.2090 0.2280 0.2061 1.0
H H17 4 0.2483 0.7331 0.1528 1.0
H H18 4 0.2977 0.7333 0.8499 1.0
H H19 4 0.2995 0.1491 0.1553 1.0
H H20 4 0.3091 0.6600 0.9671 1.0
H H21 4 0.4080 0.1362 0.4247 1.0
H H22 4 0.4137 0.2338 0.9040 1.0
H H23 4 0.4172 0.1746 0.9210 1.0
H H24 4 0.4217 0.2100 0.0412 1.0
H H25 4 0.4226 0.5547 0.7072 1.0
H H26 4 0.4502 0.5183 0.3513 1.0
H H27 4 0.4860 0.5883 0.2370 1.0
C C28 4 0.0831 0.6557 0.4973 1.0
C C29 4 0.1364 0.2002 0.2306 1.0
C C30 4 0.1502 0.6568 0.6317 1.0
C C31 4 0.1590 0.6134 0.7024 1.0
C C32 4 0.1735 0.1551 0.1514 1.0
C C33 4 0.1800 0.2052 0.9533 1.0
C C34 4 0.1939 0.0644 0.6109 1.0
C C35 4 0.2063 0.0206 0.5467 1.0
C C36 4 0.2084 0.7016 0.6862 1.0
C C37 4 0.2219 0.6143 0.8263 1.0
C C38 4 0.2641 0.7027 0.8118 1.0
C C39 4 0.2681 0.1074 0.5619 1.0
C C40 4 0.2709 0.6591 0.8815 1.0
C C41 4 0.2951 0.0176 0.4348 1.0
C C42 4 0.3097 0.5277 0.8622 1.0
C C43 4 0.3573 0.1067 0.4553 1.0
C C44 4 0.3724 0.0612 0.3919 1.0
C C45 4 0.3754 0.2060 0.9550 1.0
C C46 4 0.4081 0.5255 0.7556 1.0
C C47 4 0.4831 0.0179 0.2208 1.0
N N48 4 0.1117 0.1600 0.0160 1.0
N N49 4 0.2317 0.5694 0.8982 1.0
N N50 4 0.4650 0.0601 0.2856 1.0
Cl Cl51 4 0.2443 0.1637 0.6388 1.0
Cl Cl52 4 0.2452 0.0553 0.9566 1.0
Cl Cl53 4 0.3688 0.6675 0.2491 1.0
O O54 4 0.0091 0.5282 0.3258 1.0
O O55 4 0.0899 0.5927 0.1348 1.0
O O56 4 0.2028 0.7429 0.6131 1.0
]
|
[0.255,0.265,0.372,0.194,0.255,0.325,0.215,0.743,0.332,0.289,0.417,0.391,0.317,0.285,0.17,0.505,0.31,0.717,0.782,0.557,1.0,0.93,0.498,0.489,0.464,0.46,0.315,0.313,0.311,0.31,0.283,0.274,0.265,0.254,0.243,0.24,0.24,0.232,0.231,0.225]
|
COD
|
2219644
|
C16H16N2O10S2
|
data_[H32C32S4N4O20]
loop_
_atom_type_symbol
_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 [8.6234]
_cell_length_b [10.6065]
_cell_length_c [10.7979]
_cell_angle_alpha [97.7990]
_cell_angle_beta [94.4790]
_cell_angle_gamma [99.8850]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C8SNO5]
_chemical_formula_sum '[H32 C32 S4 N4 O20]'
_cell_volume [958.7436]
_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 0.0007 0.3262 0.7312 1.0
H H1 2 0.0088 0.1921 0.1320 1.0
H H2 2 0.0648 0.8431 0.5397 1.0
H H3 2 0.0666 0.1231 0.7083 1.0
H H4 2 0.1683 0.6667 0.4998 1.0
H H5 2 0.1851 0.8757 0.4688 1.0
H H6 2 0.2013 0.3672 0.4261 1.0
H H7 2 0.2252 0.0241 0.1027 1.0
H H8 2 0.2651 0.0880 0.8340 1.0
H H9 2 0.3066 0.8901 0.7160 1.0
H H10 2 0.3462 0.4388 0.0173 1.0
H H11 2 0.4054 0.2345 0.9868 1.0
H H12 2 0.4151 0.6870 0.2700 1.0
H H13 2 0.4477 0.9618 0.7742 1.0
H H14 2 0.4793 0.1444 0.5709 1.0
H H15 2 0.4963 0.6058 0.7574 1.0
C C16 2 0.0409 0.7390 0.8814 1.0
C C17 2 0.0834 0.3094 0.7832 1.0
C C18 2 0.1228 0.1883 0.7698 1.0
C C19 2 0.1374 0.5396 0.8909 1.0
C C20 2 0.1686 0.4066 0.8754 1.0
C C21 2 0.1712 0.7473 0.9644 1.0
C C22 2 0.2570 0.8660 0.0478 1.0
C C23 2 0.2790 0.3570 0.4868 1.0
C C24 2 0.2887 0.5854 0.5877 1.0
C C25 2 0.2896 0.3764 0.9535 1.0
C C26 2 0.3241 0.2546 0.9356 1.0
C C27 2 0.3310 0.2404 0.4816 1.0
C C28 2 0.3424 0.4601 0.5826 1.0
C C29 2 0.4457 0.2233 0.5736 1.0
C C30 2 0.4600 0.4431 0.6731 1.0
C C31 2 0.4911 0.6755 0.3314 1.0
S S32 2 0.0177 0.4151 0.1938 1.0
S S33 2 0.2506 0.1129 0.3576 1.0
N N34 2 0.2258 0.6339 0.9697 1.0
N N35 2 0.2412 0.1639 0.8445 1.0
O O36 2 0.0794 0.0957 0.3550 1.0
O O37 2 0.1182 0.8140 0.4855 1.0
O O38 2 0.1802 0.9641 0.0489 1.0
O O39 2 0.1826 0.5919 0.4965 1.0
O O40 2 0.3014 0.1544 0.2413 1.0
O O41 2 0.3122 0.0003 0.3859 1.0
O O42 2 0.3418 0.6770 0.6719 1.0
O O43 2 0.3525 0.9466 0.7718 1.0
O O44 2 0.3808 0.8707 0.1088 1.0
O O45 2 0.4702 0.4606 0.2337 1.0
]
|
[0.304,0.3,0.283,0.245,0.163,0.414,0.451,0.6,0.201,0.217,0.478,0.235,0.495,0.417,0.495,0.291,0.597,0.233,0.628,0.288,1.0,0.672,0.405,0.204,0.176,0.162,0.157,0.157,0.144,0.13,0.124,0.121,0.117,0.114,0.114,0.112,0.112,0.103,0.103,0.1]
|
COD
|
2213445
|
C14H17BrINO
|
data_[H68C56I4Br4N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0837]
_cell_length_b [12.2016]
_cell_length_c [13.7020]
_cell_angle_alpha [88.4950]
_cell_angle_beta [84.7820]
_cell_angle_gamma [79.0500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C14IBrNO]
_chemical_formula_sum '[H68 C56 I4 Br4 N4 O4]'
_cell_volume [1484.7787]
_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 0.0283 0.5837 0.1961 1.0
H H1 2 0.0299 0.6013 0.9111 1.0
H H2 2 0.0697 0.0765 0.0482 1.0
H H3 2 0.0708 0.7796 0.8172 1.0
H H4 2 0.0844 0.3724 0.3808 1.0
H H5 2 0.1119 0.2361 0.9197 1.0
H H6 2 0.1160 0.5806 0.7278 1.0
H H7 2 0.1184 0.2257 0.5849 1.0
H H8 2 0.1206 0.0471 0.8798 1.0
H H9 2 0.1295 0.7451 0.9807 1.0
H H10 2 0.1449 0.5490 0.9896 1.0
H H11 2 0.1730 0.9555 0.0315 1.0
H H12 2 0.1798 0.3344 0.6126 1.0
H H13 2 0.1940 0.1922 0.3342 1.0
H H14 2 0.1957 0.4415 0.8440 1.0
H H15 2 0.2019 0.2391 0.0971 1.0
H H16 2 0.2090 0.8603 0.4970 1.0
H H17 2 0.2183 0.8289 0.8327 1.0
H H18 2 0.2586 0.0553 0.1563 1.0
H H19 2 0.2871 0.5245 0.6960 1.0
H H20 2 0.2897 0.2151 0.6089 1.0
H H21 2 0.2970 0.6838 0.9446 1.0
H H22 2 0.2978 0.0175 0.8905 1.0
H H23 2 0.3194 0.8506 0.2431 1.0
H H24 2 0.3304 0.3001 0.9557 1.0
H H25 2 0.3380 0.4963 0.8615 1.0
H H26 2 0.3453 0.7760 0.4412 1.0
H H27 2 0.3748 0.8885 0.4867 1.0
H H28 2 0.3756 0.6765 0.7535 1.0
H H29 2 0.3791 0.2088 0.1082 1.0
H H30 2 0.3868 0.0221 0.0683 1.0
H H31 2 0.4306 0.1780 0.9393 1.0
H H32 2 0.4351 0.6743 0.1858 1.0
H H33 2 0.4913 0.4254 0.4488 1.0
C C34 2 0.0152 0.7434 0.2415 1.0
C C35 2 0.0868 0.6385 0.2065 1.0
C C36 2 0.1047 0.8225 0.2585 1.0
C C37 2 0.1369 0.5872 0.9252 1.0
C C38 2 0.1714 0.0367 0.0242 1.0
C C39 2 0.1781 0.7591 0.8300 1.0
C C40 2 0.1862 0.2543 0.6253 1.0
C C41 2 0.1892 0.3463 0.3845 1.0
C C42 2 0.1909 0.6979 0.9286 1.0
C C43 2 0.2021 0.0647 0.9166 1.0
C C44 2 0.2122 0.1889 0.8998 1.0
C C45 2 0.2206 0.5717 0.7461 1.0
C C46 2 0.2307 0.7463 0.6497 1.0
C C47 2 0.2317 0.5130 0.8460 1.0
C C48 2 0.2408 0.6130 0.1870 1.0
C C49 2 0.2533 0.2092 0.7925 1.0
C C50 2 0.2544 0.2398 0.3573 1.0
C C51 2 0.2599 0.7959 0.2350 1.0
C C52 2 0.2652 0.6864 0.7464 1.0
C C53 2 0.2785 0.4159 0.4177 1.0
C C54 2 0.2871 0.0692 0.0862 1.0
C C55 2 0.2977 0.1918 0.0712 1.0
C C56 2 0.3167 0.8284 0.4956 1.0
C C57 2 0.3291 0.6917 0.2003 1.0
C C58 2 0.3296 0.2193 0.9631 1.0
C C59 2 0.4082 0.1997 0.3629 1.0
C C60 2 0.4316 0.3777 0.4250 1.0
C C61 2 0.4957 0.2709 0.3977 1.0
I I62 2 0.0101 0.9781 0.3184 1.0
I I63 2 0.4950 0.9619 0.6807 1.0
Br Br64 2 0.1910 0.5628 0.4602 1.0
Br Br65 2 0.3330 0.4675 0.1451 1.0
N N66 2 0.1417 0.2357 0.7302 1.0
N N67 2 0.3479 0.7696 0.5881 1.0
O O68 2 0.1009 0.7745 0.6278 1.0
O O69 2 0.3858 0.1965 0.7593 1.0
]
|
[0.233,0.222,0.319,0.298,0.301,0.329,0.3,0.42,0.347,0.331,0.375,0.48,0.276,0.355,0.689,0.654,0.562,0.48,0.46,0.641,1.0,0.633,0.485,0.476,0.446,0.438,0.375,0.334,0.333,0.326,0.315,0.308,0.307,0.306,0.293,0.285,0.276,0.268,0.263,0.263]
|
COD
|
2219434
|
C4H3Cl2N3
|
data_[H48C64N48Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [32.0600]
_cell_length_b [3.8045]
_cell_length_c [21.3020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3C4N3Cl2]
_chemical_formula_sum '[H48 C64 N48 Cl32]'
_cell_volume [2539.6411]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0381 0.4440 0.4707 1.0
H H1 8 0.0826 0.4740 0.4634 1.0
H H2 8 0.0898 0.1140 0.6880 1.0
H H3 8 0.1550 0.2530 0.2743 1.0
H H4 8 0.1706 0.4510 0.0237 1.0
H H5 8 0.2156 0.3810 0.5264 1.0
C C6 8 0.0458 0.1088 0.1223 1.0
C C7 8 0.0689 0.3296 0.0372 1.0
C C8 8 0.0861 0.0008 0.1513 1.0
C C9 8 0.1169 0.0786 0.1173 1.0
C C10 8 0.1335 0.4103 0.3523 1.0
C C11 8 0.1617 0.2709 0.3189 1.0
C C12 8 0.1813 0.3851 0.4463 1.0
C C13 8 0.2007 0.1887 0.3570 1.0
N N14 8 0.0358 0.2708 0.0665 1.0
N N15 8 0.0606 0.4927 0.9809 1.0
N N16 8 0.1101 0.2401 0.0615 1.0
N N17 8 0.1413 0.4690 0.4146 1.0
N N18 8 0.1912 0.4534 0.5091 1.0
N N19 8 0.2120 0.2404 0.4192 1.0
Cl Cl20 8 0.0042 0.0271 0.1601 1.0
Cl Cl21 8 0.0826 0.4746 0.8103 1.0
Cl Cl22 8 0.1692 0.0426 0.6491 1.0
Cl Cl23 8 0.2389 0.0003 0.3209 1.0
]
|
[0.285,0.838,0.189,0.299,0.863,0.125,0.348,0.336,0.889,0.321,0.833,0.383,0.328,0.859,0.812,0.267,0.608,0.582,0.415,0.753,1.0,0.839,0.686,0.442,0.423,0.391,0.379,0.359,0.328,0.326,0.301,0.277,0.271,0.262,0.229,0.211,0.184,0.173,0.142,0.129]
|
COD
|
2018542
|
C35H26Cl4N2O2S
|
data_[H104C140S4N8Cl16O8]
loop_
_atom_type_symbol
_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 [13.4722]
_cell_length_b [16.4269]
_cell_length_c [16.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C35SN2(Cl2O)2]
_chemical_formula_sum '[H104 C140 S4 N8 Cl16 O8]'
_cell_volume [3124.8543]
_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 0.0208 0.6811 0.8822 1.0
H H1 4 0.0400 0.0148 0.6232 1.0
H H2 4 0.0400 0.0974 0.7560 1.0
H H3 4 0.1059 0.6088 0.9404 1.0
H H4 4 0.1141 0.2153 0.1388 1.0
H H5 4 0.1468 0.0584 0.5229 1.0
H H6 4 0.1670 0.1407 0.3412 1.0
H H7 4 0.1722 0.7180 0.4035 1.0
H H8 4 0.1781 0.5679 0.2176 1.0
H H9 4 0.1836 0.0917 0.1192 1.0
H H10 4 0.1995 0.1462 0.5569 1.0
H H11 4 0.2032 0.6958 0.2826 1.0
H H12 4 0.2871 0.0966 0.9427 1.0
H H13 4 0.2991 0.7486 0.1786 1.0
H H14 4 0.3352 0.0446 0.8910 1.0
H H15 4 0.3743 0.0723 0.1699 1.0
H H16 4 0.3777 0.6289 0.6658 1.0
H H17 4 0.3897 0.2196 0.0230 1.0
H H18 4 0.4125 0.6369 0.2466 1.0
H H19 4 0.4140 0.1465 0.5734 1.0
H H20 4 0.4178 0.6583 0.4769 1.0
H H21 4 0.4485 0.2309 0.4786 1.0
H H22 4 0.4630 0.5720 0.5218 1.0
H H23 4 0.4763 0.5927 0.1015 1.0
H H24 4 0.4839 0.6034 0.4430 1.0
H H25 4 0.4871 0.5355 0.8339 1.0
C C26 4 0.0285 0.6314 0.9164 1.0
C C27 4 0.0666 0.0698 0.6482 1.0
C C28 4 0.1034 0.0720 0.7524 1.0
C C29 4 0.1084 0.5265 0.3709 1.0
C C30 4 0.1257 0.5115 0.2969 1.0
C C31 4 0.1277 0.6036 0.4116 1.0
C C32 4 0.1436 0.1073 0.5542 1.0
C C33 4 0.1615 0.6663 0.3775 1.0
C C34 4 0.1635 0.5763 0.2657 1.0
C C35 4 0.1758 0.2134 0.8204 1.0
C C36 4 0.1797 0.6530 0.3053 1.0
C C37 4 0.1932 0.2092 0.1607 1.0
C C38 4 0.2122 0.1301 0.8017 1.0
C C39 4 0.2359 0.1345 0.1487 1.0
C C40 4 0.2425 0.1542 0.3897 1.0
C C41 4 0.2540 0.1400 0.7287 1.0
C C42 4 0.2692 0.2275 0.7046 1.0
C C43 4 0.2707 0.2327 0.3939 1.0
C C44 4 0.2910 0.0073 0.4125 1.0
C C45 4 0.3121 0.0989 0.8978 1.0
C C46 4 0.3131 0.0860 0.4502 1.0
C C47 4 0.3499 0.1227 0.1787 1.0
C C48 4 0.3524 0.5589 0.9697 1.0
C C49 4 0.3787 0.7483 0.7014 1.0
C C50 4 0.3819 0.1047 0.7701 1.0
C C51 4 0.3871 0.2303 0.9647 1.0
C C52 4 0.3875 0.2401 0.7337 1.0
C C53 4 0.3975 0.0949 0.5463 1.0
C C54 4 0.4251 0.6744 0.6929 1.0
C C55 4 0.4317 0.1861 0.2229 1.0
C C56 4 0.4352 0.5482 0.0638 1.0
C C57 4 0.4464 0.6845 0.2419 1.0
C C58 4 0.4573 0.0282 0.6021 1.0
C C59 4 0.4577 0.1711 0.7742 1.0
C C60 4 0.4793 0.6191 0.4965 1.0
S S61 4 0.0060 0.6510 0.0122 1.0
N N62 4 0.1721 0.0881 0.6484 1.0
N N63 4 0.4097 0.1548 0.9310 1.0
Cl Cl64 4 0.0623 0.0512 0.9142 1.0
Cl Cl65 4 0.1096 0.6216 0.5056 1.0
Cl Cl66 4 0.1900 0.5089 0.7938 1.0
Cl Cl67 4 0.3253 0.6558 0.9221 1.0
O O68 4 0.0748 0.2350 0.7784 1.0
O O69 4 0.4071 0.0333 0.7868 1.0
]
|
[0.195,0.31,0.251,0.196,0.267,0.356,0.392,0.305,0.262,0.239,0.25,0.286,0.433,0.396,0.28,0.38,0.383,0.245,0.196,0.133,1.0,0.916,0.699,0.559,0.515,0.508,0.472,0.467,0.453,0.429,0.363,0.354,0.348,0.322,0.272,0.269,0.262,0.254,0.253,0.248]
|
COD
|
2210710
|
C33H32ClMnN5O11
|
data_[Mn4H128C132N20Cl4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.1328]
_cell_length_b [16.0110]
_cell_length_c [17.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH32C33N5ClO11]
_chemical_formula_sum '[Mn4 H128 C132 N20 Cl4 O44]'
_cell_volume [3537.7888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1178 0.7368 0.4620 1.0
H H1 4 0.0041 0.5818 0.6067 1.0
H H2 4 0.0323 0.5182 0.2127 1.0
H H3 4 0.0350 0.1113 0.0503 1.0
H H4 4 0.0719 0.5834 0.4738 1.0
H H5 4 0.0932 0.1723 0.2091 1.0
H H6 4 0.1054 0.1541 0.6170 1.0
H H7 4 0.1187 0.0102 0.4378 1.0
H H8 4 0.1313 0.1952 0.9126 1.0
H H9 4 0.1525 0.5137 0.6919 1.0
H H10 4 0.1839 0.5782 0.3063 1.0
H H11 4 0.1869 0.2010 0.3541 1.0
H H12 4 0.1917 0.0590 0.0608 1.0
H H13 4 0.1928 0.0546 0.5771 1.0
H H14 4 0.2125 0.1161 0.1296 1.0
H H15 4 0.3045 0.2361 0.2205 1.0
H H16 4 0.3070 0.0082 0.3410 1.0
H H17 4 0.3086 0.1178 0.7921 1.0
H H18 4 0.3162 0.6327 0.0307 1.0
H H19 4 0.3200 0.6816 0.6426 1.0
H H20 4 0.3255 0.6886 0.3374 1.0
H H21 4 0.3330 0.1057 0.7288 1.0
H H22 4 0.3532 0.1776 0.0899 1.0
H H23 4 0.3690 0.1659 0.2422 1.0
H H24 4 0.3825 0.1824 0.6225 1.0
H H25 4 0.3889 0.5689 0.4695 1.0
H H26 4 0.3891 0.5304 0.9817 1.0
H H27 4 0.3946 0.7086 0.7875 1.0
H H28 4 0.4208 0.0528 0.0830 1.0
H H29 4 0.4218 0.5830 0.5666 1.0
H H30 4 0.4310 0.2091 0.8992 1.0
H H31 4 0.4392 0.0981 0.5465 1.0
H H32 4 0.4624 0.1509 0.4345 1.0
C C33 4 0.0022 0.1606 0.8041 1.0
C C34 4 0.0123 0.5833 0.1060 1.0
C C35 4 0.0393 0.5960 0.6642 1.0
C C36 4 0.0513 0.6823 0.7832 1.0
C C37 4 0.0604 0.6443 0.0772 1.0
C C38 4 0.0628 0.5596 0.1937 1.0
C C39 4 0.0694 0.2146 0.2326 1.0
C C40 4 0.0751 0.1365 0.5604 1.0
C C41 4 0.0843 0.0505 0.4545 1.0
C C42 4 0.0934 0.2071 0.8546 1.0
C C43 4 0.1266 0.2317 0.3202 1.0
C C44 4 0.1275 0.5555 0.7150 1.0
C C45 4 0.1285 0.0764 0.5371 1.0
C C46 4 0.1460 0.6375 0.8383 1.0
C C47 4 0.1529 0.5953 0.2495 1.0
C C48 4 0.1578 0.6819 0.1366 1.0
C C49 4 0.1851 0.5746 0.8046 1.0
C C50 4 0.2025 0.6593 0.2235 1.0
C C51 4 0.2619 0.5813 0.4939 1.0
C C52 4 0.2784 0.5340 0.8608 1.0
C C53 4 0.2826 0.6187 0.9730 1.0
C C54 4 0.2888 0.7216 0.6625 1.0
C C55 4 0.2935 0.7018 0.2794 1.0
C C56 4 0.3266 0.5565 0.9440 1.0
C C57 4 0.3354 0.7384 0.7500 1.0
C C58 4 0.3672 0.0889 0.9671 1.0
C C59 4 0.3730 0.5531 0.5159 1.0
C C60 4 0.3751 0.2119 0.0580 1.0
C C61 4 0.3893 0.1787 0.9915 1.0
C C62 4 0.3931 0.2044 0.5778 1.0
C C63 4 0.4217 0.2305 0.9448 1.0
C C64 4 0.4261 0.1543 0.5324 1.0
C C65 4 0.4402 0.1858 0.4657 1.0
N N66 4 0.0171 0.6700 0.9940 1.0
N N67 4 0.0175 0.7437 0.8181 1.0
N N68 4 0.1945 0.6592 0.9221 1.0
N N69 4 0.2022 0.7400 0.1064 1.0
N N70 4 0.3923 0.0347 0.0312 1.0
Cl Cl71 4 0.4793 0.5229 0.2182 1.0
O O72 4 0.0301 0.6282 0.4594 1.0
O O73 4 0.1668 0.1049 0.0752 1.0
O O74 4 0.1976 0.5317 0.4986 1.0
O O75 4 0.2431 0.6569 0.4722 1.0
O O76 4 0.2957 0.1433 0.7427 1.0
O O77 4 0.3003 0.1819 0.2268 1.0
O O78 4 0.3290 0.0658 0.8925 1.0
O O79 4 0.3671 0.5142 0.1723 0.731
O O80 4 0.3994 0.0247 0.6654 0.269
O O81 4 0.4217 0.5118 0.7379 0.269
O O82 4 0.4534 0.5507 0.2845 0.269
O O83 4 0.4795 0.5552 0.7421 0.731
O O84 4 0.4840 0.0406 0.3422 0.731
O O85 4 0.4902 0.6001 0.1835 0.269
O O86 4 0.4947 0.0835 0.2207 0.731
]
|
[0.238,0.244,0.253,0.281,0.168,0.28,0.271,0.284,0.145,0.48,0.387,0.209,0.292,0.464,0.485,0.285,0.358,0.376,0.289,0.358,1.0,0.787,0.732,0.505,0.444,0.396,0.379,0.362,0.346,0.291,0.285,0.272,0.271,0.27,0.258,0.235,0.204,0.201,0.192,0.189]
|
COD
|
2234617
|
C20H32N2O4
|
data_[H128C80N8O16]
loop_
_atom_type_symbol
_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 [11.5720]
_cell_length_b [22.8200]
_cell_length_c [8.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H16C10NO2]
_chemical_formula_sum '[H128 C80 N8 O16]'
_cell_volume [2009.4587]
_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 0.0980 0.3682 0.1438 1.0
H H1 4 0.1003 0.4169 0.2753 1.0
H H2 4 0.1036 0.6546 0.9745 1.0
H H3 4 0.1058 0.2599 0.2377 1.0
H H4 4 0.1094 0.4995 0.5533 1.0
H H5 4 0.1100 0.2465 0.4204 1.0
H H6 4 0.1172 0.0423 0.0404 1.0
H H7 4 0.1378 0.1416 0.0732 1.0
H H8 4 0.1397 0.0440 0.8863 1.0
H H9 4 0.1670 0.1391 0.7615 1.0
H H10 4 0.1674 0.2396 0.9598 1.0
H H11 4 0.1851 0.2419 0.7883 1.0
H H12 4 0.2101 0.3658 0.8924 1.0
H H13 4 0.2201 0.3338 0.4321 1.0
H H14 4 0.2436 0.9408 0.5578 1.0
H H15 4 0.2782 0.1831 0.5413 1.0
H H16 4 0.2790 0.1548 0.9481 1.0
H H17 4 0.2811 0.0828 0.4535 1.0
H H18 4 0.3168 0.4972 0.0804 1.0
H H19 4 0.3322 0.3091 0.2331 1.0
H H20 4 0.3903 0.0934 0.4169 1.0
H H21 4 0.3922 0.1949 0.4939 1.0
H H22 4 0.3964 0.1115 0.7379 1.0
H H23 4 0.3965 0.0464 0.5355 1.0
H H24 4 0.3981 0.2668 0.6884 1.0
H H25 4 0.3993 0.2194 0.8223 1.0
H H26 4 0.4168 0.3694 0.9196 1.0
H H27 4 0.4283 0.3936 0.4067 1.0
H H28 4 0.4364 0.2920 0.4229 1.0
H H29 4 0.4476 0.3929 0.2363 1.0
H H30 4 0.4700 0.2333 0.2292 1.0
H H31 4 0.4720 0.2876 0.1179 1.0
C C32 4 0.0266 0.0614 0.2818 1.0
C C33 4 0.0696 0.3778 0.2315 1.0
C C34 4 0.0761 0.2731 0.3212 1.0
C C35 4 0.1162 0.8764 0.4591 1.0
C C36 4 0.1263 0.6663 0.8828 1.0
C C37 4 0.1362 0.5681 0.2172 1.0
C C38 4 0.1422 0.2212 0.8465 1.0
C C39 4 0.1711 0.4729 0.6269 1.0
C C40 4 0.1860 0.1568 0.8739 1.0
C C41 4 0.2307 0.3933 0.8288 1.0
C C42 4 0.2956 0.4753 0.6436 1.0
C C43 4 0.3548 0.6042 0.3456 1.0
C C44 4 0.3719 0.1835 0.5880 1.0
C C45 4 0.3887 0.4363 0.7555 1.0
C C46 4 0.4234 0.1238 0.6496 1.0
C C47 4 0.4243 0.3097 0.3133 1.0
C C48 4 0.4286 0.2279 0.7349 1.0
C C49 4 0.4710 0.3733 0.3475 1.0
C C50 4 0.4958 0.2740 0.2362 1.0
C C51 4 0.4989 0.0710 0.1974 1.0
N N52 4 0.1584 0.0610 0.9889 1.0
N N53 4 0.3672 0.0824 0.4988 1.0
O O54 4 0.0562 0.0197 0.2071 1.0
O O55 4 0.1042 0.0997 0.3698 1.0
O O56 4 0.4191 0.0340 0.1026 1.0
O O57 4 0.4746 0.1109 0.2780 1.0
]
|
[0.47,0.397,0.258,0.258,0.216,0.172,0.258,0.258,0.675,0.603,0.527,0.527,0.59,0.549,0.528,0.386,0.365,0.274,0.87,0.963,1.0,0.998,0.927,0.922,0.552,0.442,0.343,0.342,0.312,0.311,0.297,0.295,0.273,0.27,0.246,0.242,0.225,0.224,0.201,0.198]
|
COD
|
2213812
|
C39H34Cl2CuIN2OP2
|
data_[Cu2P4H68C78I2N4Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1843]
_cell_length_b [12.1788]
_cell_length_c [15.0143]
_cell_angle_alpha [73.4570]
_cell_angle_beta [83.2920]
_cell_angle_gamma [74.1320]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuP2H34C39IN2Cl2O]
_chemical_formula_sum '[Cu2 P4 H68 C78 I2 N4 Cl4 O2]'
_cell_volume [1884.0743]
_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 0.2194 0.1448 0.6288 1.0
P P1 2 0.2108 0.4014 0.8607 1.0
P P2 2 0.2297 0.0741 0.7796 1.0
H H3 2 0.0093 0.9217 0.6988 1.0
H H4 2 0.0248 0.4709 0.0874 1.0
H H5 2 0.0279 0.8934 0.1567 1.0
H H6 2 0.0463 0.6765 0.3426 1.0
H H7 2 0.0592 0.4313 0.3990 1.0
H H8 2 0.0852 0.2176 0.0668 1.0
H H9 2 0.0985 0.2370 0.8263 1.0
H H10 2 0.1167 0.7031 0.8981 1.0
H H11 2 0.1252 0.4623 0.6714 1.0
H H12 2 0.1597 0.0164 0.0946 1.0
H H13 2 0.1670 0.7843 0.6559 1.0
H H14 2 0.1826 0.1546 0.9085 1.0
H H15 2 0.2063 0.9434 0.3262 1.0
H H16 2 0.2088 0.3665 0.1592 1.0
H H17 2 0.2258 0.3436 0.3156 1.0
H H18 2 0.2264 0.5941 0.4192 1.0
H H19 2 0.2503 0.8234 0.8345 1.0
H H20 2 0.2564 0.6569 0.5440 1.0
H H21 2 0.2822 0.2979 0.7495 1.0
H H22 2 0.2956 0.6185 0.2364 1.0
H H23 2 0.3174 0.1977 0.0765 1.0
H H24 2 0.3236 0.9504 0.9645 1.0
H H25 2 0.3314 0.5177 0.9470 1.0
H H26 2 0.3369 0.1221 0.2356 1.0
H H27 2 0.3433 0.4857 0.6862 1.0
H H28 2 0.3512 0.2297 0.8422 1.0
H H29 2 0.3815 0.8693 0.4139 1.0
H H30 2 0.3924 0.9456 0.5368 1.0
H H31 2 0.4053 0.6190 0.1619 1.0
H H32 2 0.4600 0.3180 0.2512 1.0
H H33 2 0.4671 0.6375 0.8985 1.0
H H34 2 0.4743 0.9951 0.7054 1.0
H H35 2 0.4812 0.6061 0.6379 1.0
H H36 2 0.4861 0.1589 0.9800 1.0
C C37 2 0.0010 0.8959 0.6477 1.0
C C38 2 0.0028 0.0250 0.8547 1.0
C C39 2 0.0236 0.1824 0.5059 1.0
C C40 2 0.0309 0.4637 0.1501 1.0
C C41 2 0.0323 0.1684 0.0922 1.0
C C42 2 0.0522 0.4392 0.3362 1.0
C C43 2 0.0554 0.7008 0.3943 1.0
C C44 2 0.0585 0.4967 0.7061 1.0
C C45 2 0.0706 0.4835 0.8005 1.0
C C46 2 0.0765 0.0487 0.1083 1.0
C C47 2 0.0873 0.7729 0.5443 1.0
C C48 2 0.0873 0.7847 0.8872 1.0
C C49 2 0.0952 0.8143 0.6221 1.0
C C50 2 0.1120 0.0557 0.4011 1.0
C C51 2 0.1235 0.0958 0.4784 1.0
C C52 2 0.1263 0.9781 0.8349 1.0
C C53 2 0.1413 0.4004 0.1934 1.0
C C54 2 0.1520 0.3872 0.2866 1.0
C C55 2 0.1646 0.6517 0.4391 1.0
C C56 2 0.1679 0.8570 0.8497 1.0
C C57 2 0.1817 0.6883 0.5137 1.0
C C58 2 0.1825 0.1909 0.8420 1.0
C C59 2 0.2108 0.9711 0.3771 1.0
C C60 2 0.2707 0.2729 0.8167 1.0
C C61 2 0.3154 0.9279 0.4283 1.0
C C62 2 0.3206 0.9741 0.5031 1.0
C C63 2 0.3222 0.4896 0.8210 1.0
C C64 2 0.3273 0.6671 0.1806 1.0
C C65 2 0.3605 0.5353 0.8853 1.0
C C66 2 0.3683 0.5166 0.7287 1.0
C C67 2 0.3790 0.9874 0.8278 1.0
C C68 2 0.3918 0.9381 0.9234 1.0
C C69 2 0.3935 0.1517 0.1007 1.0
C C70 2 0.4052 0.1061 0.1953 1.0
C C71 2 0.4418 0.6068 0.8560 1.0
C C72 2 0.4506 0.5884 0.6992 1.0
C C73 2 0.4813 0.9639 0.7693 1.0
C C74 2 0.4856 0.6332 0.7664 1.0
C C75 2 0.4942 0.1285 0.0439 1.0
I I76 2 0.3424 0.3046 0.5422 1.0
N N77 2 0.0383 0.2192 0.5804 1.0
N N78 2 0.2287 0.0561 0.5281 1.0
Cl Cl79 2 0.2303 0.6993 0.0997 1.0
Cl Cl80 2 0.3588 0.7820 0.2093 1.0
O O81 2 0.1895 0.3745 0.9631 1.0
]
|
[0.237,0.307,0.245,0.28,0.206,0.346,0.191,0.286,0.292,0.299,0.246,0.265,0.519,0.233,0.479,0.386,0.394,0.483,0.251,0.378,1.0,0.463,0.461,0.448,0.436,0.419,0.401,0.36,0.354,0.339,0.316,0.311,0.295,0.279,0.267,0.257,0.253,0.252,0.239,0.232]
|
COD
|
2016257
|
C16H12Cl2O5
|
data_[H48C64Cl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0290]
_cell_length_b [12.8170]
_cell_length_c [15.7009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C16Cl2O5]
_chemical_formula_sum '[H48 C64 Cl8 O20]'
_cell_volume [1584.3834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0145 0.1495 0.6440 1.0
H H1 4 0.0611 0.6258 0.5332 1.0
H H2 4 0.1039 0.2013 0.3781 1.0
H H3 4 0.1454 0.0563 0.8146 1.0
H H4 4 0.1673 0.5028 0.6805 1.0
H H5 4 0.2373 0.1091 0.5503 1.0
H H6 4 0.3467 0.1281 0.0452 1.0
H H7 4 0.3763 0.0096 0.7131 1.0
H H8 4 0.3784 0.5494 0.8797 1.0
H H9 4 0.4227 0.0150 0.0840 1.0
H H10 4 0.4765 0.0935 0.0388 1.0
H H11 4 0.4927 0.7103 0.9346 1.0
C C12 4 0.0116 0.5792 0.8618 1.0
C C13 4 0.0320 0.5798 0.2345 1.0
C C14 4 0.0674 0.0234 0.7407 1.0
C C15 4 0.0816 0.1306 0.3744 1.0
C C16 4 0.1289 0.5330 0.9731 1.0
C C17 4 0.1483 0.6431 0.6135 1.0
C C18 4 0.1611 0.0752 0.4770 1.0
C C19 4 0.2107 0.5703 0.7014 1.0
C C20 4 0.2112 0.5923 0.0803 1.0
C C21 4 0.2181 0.7414 0.6476 1.0
C C22 4 0.3387 0.5591 0.1980 1.0
C C23 4 0.3388 0.5983 0.8212 1.0
C C24 4 0.3475 0.7279 0.2676 1.0
C C25 4 0.4060 0.6943 0.8539 1.0
C C26 4 0.4108 0.6243 0.2925 1.0
C C27 4 0.4459 0.0869 0.0827 1.0
Cl Cl28 4 0.1394 0.6494 0.3652 1.0
Cl Cl29 4 0.3794 0.2368 0.3062 1.0
O O30 4 0.1542 0.6894 0.0583 1.0
O O31 4 0.2703 0.2113 0.1881 1.0
O O32 4 0.2969 0.2316 0.8395 1.0
O O33 4 0.4724 0.1810 0.8218 1.0
O O34 4 0.4990 0.1597 0.3833 1.0
]
|
[0.28,0.283,0.28,0.153,0.322,0.331,0.176,0.212,0.251,0.252,0.29,0.236,0.263,0.262,0.29,0.248,0.305,0.581,0.192,0.263,1.0,0.637,0.542,0.368,0.248,0.2,0.193,0.187,0.177,0.169,0.161,0.16,0.151,0.137,0.122,0.121,0.113,0.101,0.094,0.084]
|
COD
|
2242889
|
C11H24ClN2P
|
data_[P4H96C44N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5954]
_cell_length_b [9.1549]
_cell_length_c [12.9614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH24C11N2Cl]
_chemical_formula_sum '[P4 H96 C44 N8 Cl4]'
_cell_volume [1464.3253]
_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 0.2713 0.5941 0.7226 1.0
H H1 4 0.0085 0.0079 0.1121 1.0
H H2 4 0.0096 0.6700 0.4343 1.0
H H3 4 0.0154 0.6390 0.3141 1.0
H H4 4 0.0752 0.5428 0.8191 1.0
H H5 4 0.1019 0.1256 0.3462 1.0
H H6 4 0.1301 0.1336 0.6467 1.0
H H7 4 0.1316 0.1890 0.7641 1.0
H H8 4 0.1612 0.1902 0.0092 1.0
H H9 4 0.1686 0.5187 0.9937 1.0
H H10 4 0.1792 0.0205 0.0371 1.0
H H11 4 0.2050 0.7362 0.9119 1.0
H H12 4 0.2415 0.1854 0.7200 1.0
H H13 4 0.2668 0.0608 0.4549 1.0
H H14 4 0.2714 0.1367 0.0836 1.0
H H15 4 0.3108 0.6842 0.9940 1.0
H H16 4 0.3130 0.5543 0.3278 1.0
H H17 4 0.3563 0.5859 0.4505 1.0
H H18 4 0.4042 0.6831 0.1970 1.0
H H19 4 0.4346 0.5117 0.3824 1.0
H H20 4 0.4372 0.2150 0.0423 1.0
H H21 4 0.4660 0.1199 0.5777 1.0
H H22 4 0.4755 0.6962 0.0070 1.0
H H23 4 0.4774 0.1546 0.2337 1.0
H H24 4 0.4835 0.6822 0.7347 1.0
C C25 4 0.0205 0.1119 0.1282 1.0
C C26 4 0.1345 0.0296 0.3362 1.0
C C27 4 0.1419 0.1413 0.1609 1.0
C C28 4 0.1632 0.2027 0.7016 1.0
C C29 4 0.1930 0.1203 0.0640 1.0
C C30 4 0.2096 0.5142 0.9361 1.0
C C31 4 0.2617 0.6599 0.9265 1.0
C C32 4 0.3762 0.5829 0.3812 1.0
C C33 4 0.4148 0.7337 0.3547 1.0
C C34 4 0.4604 0.7212 0.2541 1.0
C C35 4 0.4952 0.2120 0.5566 1.0
N N36 4 0.1918 0.0391 0.2478 1.0
N N37 4 0.3236 0.6588 0.8414 1.0
Cl Cl38 4 0.1447 0.7302 0.1630 1.0
]
|
[0.66,0.44,0.217,0.289,0.327,0.348,0.545,0.487,0.324,0.188,0.462,0.248,0.219,0.266,0.23,0.327,0.159,0.66,0.452,0.503,1.0,0.847,0.755,0.737,0.72,0.593,0.569,0.564,0.558,0.549,0.543,0.5,0.484,0.467,0.458,0.455,0.43,0.416,0.396,0.373]
|
COD
|
2206252
|
C10H30Cl2N6NiO8
|
data_[Ni4H120C40N24Cl8O32]
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 [Cc]
_cell_length_a [14.5320]
_cell_length_b [9.7074]
_cell_length_c [14.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NiH30C10N6(ClO4)2]
_chemical_formula_sum '[Ni4 H120 C40 N24 Cl8 O32]'
_cell_volume [2078.9491]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.1688 0.2548 0.2373 1.0
H H1 4 0.0164 0.0809 0.4577 1.0
H H2 4 0.0211 0.1174 0.1774 1.0
H H3 4 0.0304 0.3622 0.1341 1.0
H H4 4 0.0625 0.0443 0.2580 1.0
H H5 4 0.0722 0.3720 0.9996 1.0
H H6 4 0.0981 0.4722 0.1524 1.0
H H7 4 0.0982 0.4199 0.3426 1.0
H H8 4 0.0991 0.1737 0.4978 1.0
H H9 4 0.1101 0.0782 0.4143 1.0
H H10 4 0.1132 0.1498 0.0421 1.0
H H11 4 0.1598 0.3300 0.3995 1.0
H H12 4 0.1705 0.4284 0.0366 1.0
H H13 4 0.1909 0.0097 0.6294 1.0
H H14 4 0.1925 0.2057 0.9880 1.0
H H15 4 0.2146 0.0244 0.3225 1.0
H H16 4 0.2624 0.4769 0.2293 1.0
H H17 4 0.2820 0.4493 0.1220 0.25
H H18 4 0.2860 0.0070 0.0894 1.0
H H19 4 0.2935 0.1166 0.3413 1.0
H H20 4 0.3012 0.0837 0.7394 1.0
H H21 4 0.3019 0.4036 0.3102 1.0
H H22 4 0.3097 0.3318 0.0658 1.0
H H23 4 0.3619 0.0482 0.2294 1.0
H H24 4 0.3669 0.2044 0.1045 1.0
H H25 4 0.3840 0.4370 0.1730 0.25
H H26 4 0.3890 0.2750 0.2460 0.75
H H27 4 0.3930 0.4140 0.1860 0.75
H H28 4 0.4137 0.2032 0.9360 1.0
H H29 4 0.4350 0.3636 0.8034 1.0
H H30 4 0.4493 0.0774 0.8833 1.0
H H31 4 0.4549 0.2238 0.7561 1.0
H H32 4 0.4986 0.1172 0.9790 1.0
C C33 4 0.0329 0.2523 0.3785 1.0
C C34 4 0.0679 0.1353 0.4431 1.0
C C35 4 0.1233 0.3611 0.0467 1.0
C C36 4 0.1630 0.2165 0.0432 1.0
C C37 4 0.2490 0.0405 0.1355 1.0
C C38 4 0.2989 0.0146 0.2274 1.0
C C39 4 0.3185 0.2678 0.1158 1.0
C C40 4 0.3215 0.4020 0.1697 0.25
C C41 4 0.3552 0.3385 0.2032 0.75
C C42 4 0.4676 0.1525 0.9233 1.0
C C43 4 0.4836 0.3005 0.7903 1.0
N N44 4 0.0476 0.1280 0.2347 1.0
N N45 4 0.0910 0.3830 0.1366 1.0
N N46 4 0.1150 0.3315 0.3526 1.0
N N47 4 0.2304 0.1898 0.1213 1.0
N N48 4 0.2514 0.0846 0.2973 1.0
N N49 4 0.2812 0.3933 0.2506 1.0
Cl Cl50 4 0.1091 0.2825 0.7687 1.0
Cl Cl51 4 0.3580 0.3138 0.5151 1.0
O O52 4 0.0420 0.3766 0.7882 1.0
O O53 4 0.0776 0.2580 0.6766 0.5
O O54 4 0.1006 0.1573 0.8105 1.0
O O55 4 0.1390 0.2920 0.6798 0.5
O O56 4 0.1942 0.3407 0.8066 1.0
O O57 4 0.2781 0.3232 0.5483 1.0
O O58 4 0.3283 0.4259 0.4624 0.5
O O59 4 0.3506 0.1892 0.4775 0.5
O O60 4 0.3915 0.2830 0.4304 0.5
O O61 4 0.3918 0.2250 0.5771 0.5
O O62 4 0.4312 0.3855 0.5512 1.0
]
|
[0.272,0.272,0.245,0.292,0.355,0.268,0.443,0.255,0.286,0.133,0.214,0.158,0.245,0.245,0.649,0.465,0.508,0.568,0.5,0.434,1.0,0.968,0.898,0.464,0.434,0.408,0.405,0.387,0.356,0.301,0.29,0.28,0.266,0.264,0.241,0.237,0.236,0.231,0.209,0.202]
|
COD
|
2217325
|
C15H22O3
|
data_[H132C90O18]
loop_
_atom_type_symbol
_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 [P6_5]
_cell_length_a [7.6239]
_cell_length_b [7.6239]
_cell_length_c [38.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [170]
_chemical_formula_structural [H22(C5O)3]
_chemical_formula_sum '[H132 C90 O18]'
_cell_volume [1916.0174]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 6 0.0012 0.0315 0.1858 1.0
H H1 6 0.0067 0.8479 0.8830 1.0
H H2 6 0.0073 0.1317 0.0969 1.0
H H3 6 0.0085 0.9161 0.9458 1.0
H H4 6 0.0135 0.9159 0.4674 1.0
H H5 6 0.0162 0.6847 0.6695 1.0
H H6 6 0.0177 0.3585 0.7742 1.0
H H7 6 0.0184 0.5257 0.5159 1.0
H H8 6 0.0213 0.2318 0.7184 1.0
H H9 6 0.0230 0.6725 0.0815 1.0
H H10 6 0.0333 0.6153 0.6306 1.0
H H11 6 0.0440 0.6398 0.5523 1.0
H H12 6 0.0983 0.6565 0.3682 1.0
H H13 6 0.1072 0.3318 0.4885 1.0
H H14 6 0.1368 0.3305 0.6825 1.0
H H15 6 0.1414 0.6678 0.3043 1.0
H H16 6 0.1613 0.4864 0.3738 1.0
H H17 6 0.1702 0.4012 0.8303 1.0
H H18 6 0.2123 0.6763 0.0628 1.0
H H19 6 0.2172 0.6841 0.6576 1.0
H H20 6 0.2535 0.6148 0.2021 1.0
H H21 6 0.2879 0.6068 0.8082 1.0
C C22 6 0.0118 0.5701 0.2930 1.0
C C23 6 0.0276 0.3966 0.2776 1.0
C C24 6 0.0332 0.9500 0.6184 1.0
C C25 6 0.0397 0.5250 0.9113 1.0
C C26 6 0.0473 0.5136 0.3749 1.0
C C27 6 0.0612 0.5333 0.5406 1.0
C C28 6 0.0656 0.9300 0.8615 1.0
C C29 6 0.0706 0.2712 0.3037 1.0
C C30 6 0.0810 0.6693 0.0583 1.0
C C31 6 0.0931 0.7992 0.8336 1.0
C C32 6 0.1084 0.7081 0.6499 1.0
C C33 6 0.1208 0.8572 0.0377 1.0
C C34 6 0.1237 0.6294 0.8499 1.0
C C35 6 0.1584 0.5144 0.8201 1.0
C C36 6 0.2851 0.5985 0.5411 1.0
O O37 6 0.0008 0.6444 0.7465 1.0
O O38 6 0.0459 0.5474 0.4385 1.0
O O39 6 0.2389 0.6617 0.9105 1.0
]
|
[0.3,0.151,0.256,0.646,0.264,0.197,0.158,0.437,0.181,0.4,0.831,0.458,0.327,0.168,0.351,0.312,0.3,0.418,0.339,0.421,1.0,0.406,0.394,0.384,0.382,0.34,0.328,0.318,0.248,0.239,0.238,0.228,0.225,0.212,0.207,0.201,0.192,0.185,0.184,0.174]
|
COD
|
1544339
|
C7H15F6N3O4S2
|
data_[H60C28S8N12O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5071]
_cell_length_b [20.9755]
_cell_length_c [8.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C7S2N3(O2F3)2]
_chemical_formula_sum '[H60 C28 S8 N12 O16 F24]'
_cell_volume [1589.8813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0082 0.6467 0.0246 1.0
H H1 4 0.0540 0.2128 0.1210 1.0
H H2 4 0.0596 0.6645 0.4663 1.0
H H3 4 0.0838 0.2025 0.3903 1.0
H H4 4 0.1047 0.1399 0.0996 1.0
H H5 4 0.1366 0.1299 0.3683 1.0
H H6 4 0.2198 0.7192 0.2876 1.0
H H7 4 0.2249 0.6934 0.1184 1.0
H H8 4 0.2285 0.5553 0.1851 1.0
H H9 4 0.3270 0.6214 0.3600 1.0
H H10 4 0.3508 0.5858 0.0694 1.0
H H11 4 0.4133 0.5449 0.2089 1.0
H H12 4 0.4219 0.1341 0.2128 1.0
H H13 4 0.4854 0.1804 0.3424 1.0
H H14 4 0.4997 0.7011 0.3299 1.0
C C15 4 0.0159 0.1687 0.1164 1.0
C C16 4 0.0467 0.1584 0.3829 1.0
C C17 4 0.0736 0.5498 0.7361 1.0
C C18 4 0.2114 0.6805 0.2244 1.0
C C19 4 0.3325 0.5749 0.1749 1.0
C C20 4 0.3619 0.1365 0.7819 1.0
C C21 4 0.4964 0.6650 0.2600 1.0
S S22 4 0.2722 0.5324 0.6683 1.0
S S23 4 0.4257 0.6461 0.7421 1.0
N N24 4 0.0601 0.6526 0.2435 1.0
N N25 4 0.3398 0.6338 0.2678 1.0
N N26 4 0.3758 0.5753 0.7754 1.0
O O27 4 0.2698 0.5503 0.5134 1.0
O O28 4 0.2963 0.0329 0.2058 1.0
O O29 4 0.3714 0.6734 0.6035 1.0
O O30 4 0.4112 0.6833 0.8760 1.0
F F31 4 0.0326 0.0198 0.8472 1.0
F F32 4 0.0451 0.6121 0.7298 1.0
F F33 4 0.0576 0.5311 0.8772 1.0
F F34 4 0.2963 0.1107 0.6610 1.0
F F35 4 0.2966 0.1931 0.8058 1.0
F F36 4 0.3318 0.0997 0.8990 1.0
]
|
[0.094,0.35,0.363,0.492,0.468,0.226,0.493,0.589,0.468,0.357,0.358,0.839,0.46,0.363,0.591,0.368,0.428,0.368,0.538,0.466,1.0,0.696,0.199,0.185,0.184,0.169,0.165,0.16,0.148,0.145,0.139,0.136,0.106,0.099,0.094,0.092,0.091,0.091,0.089,0.084]
|
COD
|
2236360
|
C10H12IN3
|
data_[H24C20I2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8839]
_cell_length_b [8.2265]
_cell_length_c [9.9957]
_cell_angle_alpha [114.0930]
_cell_angle_beta [104.0330]
_cell_angle_gamma [92.2010]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C10IN3]
_chemical_formula_sum '[H24 C20 I2 N6]'
_cell_volume [567.2010]
_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 0.0360 0.7991 0.3799 1.0
H H1 2 0.0733 0.0831 0.2252 1.0
H H2 2 0.0909 0.3218 0.0615 1.0
H H3 2 0.1013 0.6396 0.4219 1.0
H H4 2 0.1473 0.4390 0.9750 1.0
H H5 2 0.1799 0.6897 0.3078 1.0
H H6 2 0.1965 0.3331 0.4589 1.0
H H7 2 0.2454 0.8696 0.1131 1.0
H H8 2 0.2909 0.1396 0.9911 1.0
H H9 2 0.3498 0.3519 0.8335 1.0
H H10 2 0.4846 0.6906 0.0634 1.0
H H11 2 0.4955 0.3832 0.5906 1.0
C C12 2 0.1374 0.7383 0.3988 1.0
C C13 2 0.1613 0.3421 0.0034 1.0
C C14 2 0.1956 0.0978 0.2754 1.0
C C15 2 0.2706 0.2495 0.4171 1.0
C C16 2 0.2786 0.2358 0.9619 1.0
C C17 2 0.2947 0.9712 0.2084 1.0
C C18 2 0.3923 0.2619 0.8705 1.0
C C19 2 0.4457 0.2804 0.4962 1.0
C C20 2 0.4535 0.8488 0.5704 1.0
C C21 2 0.4725 0.0022 0.2899 1.0
I I22 2 0.2263 0.6651 0.7737 1.0
N N23 2 0.2403 0.0107 0.6292 1.0
N N24 2 0.2791 0.8670 0.5282 1.0
N N25 2 0.3896 0.0914 0.7388 1.0
]
|
[0.285,0.302,0.306,0.261,0.33,0.291,0.368,0.195,0.44,0.208,0.364,0.601,0.403,0.563,0.381,0.521,0.3,0.171,0.267,0.367,1.0,0.552,0.48,0.433,0.397,0.378,0.375,0.37,0.354,0.309,0.308,0.307,0.303,0.29,0.261,0.254,0.248,0.237,0.236,0.233]
|
COD
|
2236736
|
C18H15CuN5OS2
|
data_[Cu8H120C144S16N40O8]
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 [C2/c]
_cell_length_a [11.8883]
_cell_length_b [13.3578]
_cell_length_c [23.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH15C18S2N5O]
_chemical_formula_sum '[Cu8 H120 C144 S16 N40 O8]'
_cell_volume [3763.2272]
_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 0.1156 0.1312 0.0277 1.0
H H1 8 0.0187 0.1138 0.7079 0.5
H H2 8 0.0213 0.1674 0.6451 0.5
H H3 8 0.0225 0.0440 0.3047 0.5
H H4 8 0.0252 0.0209 0.3051 0.5
H H5 8 0.0484 0.3226 0.3285 1.0
H H6 8 0.0607 0.1918 0.6330 0.5
H H7 8 0.0616 0.4381 0.5676 1.0
H H8 8 0.0634 0.3067 0.9444 1.0
H H9 8 0.0850 0.0870 0.1956 0.5
H H10 8 0.0997 0.0965 0.7281 0.5
H H11 8 0.1066 0.0726 0.1956 0.5
H H12 8 0.1419 0.3309 0.2510 1.0
H H13 8 0.1470 0.0813 0.7216 0.5
H H14 8 0.1509 0.1721 0.6377 0.5
H H15 8 0.1843 0.1454 0.6419 0.5
H H16 8 0.1858 0.4180 0.6989 1.0
H H17 8 0.1878 0.3467 0.4303 1.0
H H18 8 0.1890 0.4613 0.5043 1.0
H H19 8 0.1989 0.0461 0.7009 0.5
H H20 8 0.2153 0.0682 0.3771 1.0
H H21 8 0.2249 0.2882 0.7623 1.0
C C22 8 0.0125 0.3152 0.9699 1.0
C C23 8 0.0464 0.0269 0.1803 1.0
C C24 8 0.0531 0.1846 0.4070 1.0
C C25 8 0.0592 0.2635 0.4506 1.0
C C26 8 0.0623 0.3943 0.5375 1.0
C C27 8 0.0670 0.0548 0.5949 1.0
C C28 8 0.0800 0.0792 0.6931 0.5
C C29 8 0.0890 0.1280 0.6426 0.5
C C30 8 0.1005 0.2732 0.3226 1.0
C C31 8 0.1040 0.1300 0.6398 0.5
C C32 8 0.1190 0.0632 0.6948 0.5
C C33 8 0.1212 0.1942 0.3599 1.0
C C34 8 0.1367 0.3401 0.4559 1.0
C C35 8 0.1381 0.4080 0.5002 1.0
C C36 8 0.1573 0.2787 0.2767 1.0
C C37 8 0.1816 0.4217 0.8809 1.0
C C38 8 0.2012 0.1214 0.3520 1.0
C C39 8 0.2319 0.1390 0.9226 1.0
C C40 8 0.2366 0.2074 0.2687 1.0
C C41 8 0.2405 0.3706 0.6936 1.0
S S42 8 0.0824 0.4383 0.8283 1.0
S S43 8 0.2028 0.3574 0.1315 1.0
N N44 8 0.0106 0.1106 0.0845 1.0
N N45 8 0.0149 0.2508 0.0121 1.0
N N46 8 0.0278 0.0290 0.1187 1.0
N N47 8 0.1855 0.1345 0.9609 1.0
N N48 8 0.2490 0.0904 0.0809 1.0
O O49 8 0.0749 0.0624 0.5451 1.0
]
|
[0.379,0.454,0.391,0.348,0.322,0.55,0.505,0.472,0.457,0.608,0.657,0.557,0.755,0.264,0.36,0.346,0.466,0.81,0.426,0.37,1.0,0.56,0.367,0.328,0.286,0.264,0.263,0.252,0.246,0.234,0.228,0.214,0.212,0.211,0.21,0.183,0.181,0.179,0.177,0.172]
|
COD
|
2227591
|
C11H9ClF3N3
|
data_[H36C44N12Cl4F12]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8958]
_cell_length_b [16.8618]
_cell_length_c [12.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C11N3ClF3]
_chemical_formula_sum '[H36 C44 N12 Cl4 F12]'
_cell_volume [1190.6765]
_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 0.0710 0.6614 0.0520 1.0
H H1 4 0.0839 0.5236 0.1025 1.0
H H2 4 0.0870 0.2286 0.4440 1.0
H H3 4 0.1767 0.5063 0.7129 1.0
H H4 4 0.2369 0.1746 0.7948 1.0
H H5 4 0.3154 0.0763 0.5501 1.0
H H6 4 0.3831 0.2146 0.7119 1.0
H H7 4 0.4002 0.2456 0.8349 1.0
H H8 4 0.4060 0.0951 0.1629 1.0
C C9 4 0.0027 0.6774 0.1952 1.0
C C10 4 0.1122 0.6495 0.3714 1.0
C C11 4 0.1557 0.6294 0.2640 1.0
C C12 4 0.2169 0.6153 0.4798 1.0
C C13 4 0.2319 0.5175 0.1404 1.0
C C14 4 0.2992 0.2238 0.7729 1.0
C C15 4 0.3110 0.5692 0.2284 1.0
C C16 4 0.3258 0.5003 0.7494 1.0
C C17 4 0.3693 0.0424 0.6088 1.0
C C18 4 0.4114 0.5508 0.8338 1.0
C C19 4 0.4645 0.0600 0.2193 1.0
N N20 4 0.0445 0.1812 0.4193 1.0
N N21 4 0.0499 0.2044 0.1284 1.0
N N22 4 0.1139 0.2208 0.2383 1.0
Cl Cl23 4 0.2429 0.6305 0.8661 1.0
F F24 4 0.0967 0.6327 0.5627 1.0
F F25 4 0.2326 0.5366 0.4763 1.0
F F26 4 0.4300 0.6412 0.5136 1.0
]
|
[0.321,0.193,0.281,0.253,0.367,0.518,0.37,0.4,0.839,0.226,0.505,0.248,0.539,0.241,0.352,0.331,0.476,0.751,0.361,0.405,1.0,0.561,0.537,0.46,0.421,0.34,0.307,0.279,0.27,0.27,0.257,0.247,0.241,0.222,0.218,0.21,0.208,0.203,0.201,0.2]
|
COD
|
2015958
|
C7H8CdO9
|
data_[Cd1H8C7O9]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3262]
_cell_length_b [6.2885]
_cell_length_c [8.1008]
_cell_angle_alpha [97.7330]
_cell_angle_beta [105.0554]
_cell_angle_gamma [110.4356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdH8C7O9]
_chemical_formula_sum '[Cd1 H8 C7 O9]'
_cell_volume [237.7953]
_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
[
Cd Cd0 1 0.0000 0.5000 0.0000 1.0
H H1 1 0.0148 0.9677 0.5015 1.0
H H2 1 0.0595 0.9165 0.9313 1.0
H H3 1 0.3396 0.7017 0.7217 1.0
H H4 1 0.3841 0.7135 0.5714 1.0
H H5 1 0.3934 0.2366 0.8403 1.0
H H6 1 0.5211 0.0975 0.8189 1.0
H H7 1 0.6629 0.4427 0.5788 1.0
H H8 1 0.8230 0.7758 0.8064 1.0
C C9 1 0.2943 0.3182 0.2507 1.0
C C10 1 0.5019 0.2251 0.3401 1.0
C C11 1 0.6760 0.3164 0.5079 1.0
C C12 1 0.6863 0.7562 0.1608 1.0
C C13 1 0.6983 0.9529 0.2967 1.0
C C14 1 0.8828 0.2263 0.5826 1.0
C C15 1 0.8833 0.0358 0.4631 1.0
O O16 1 0.0493 0.3090 0.7377 1.0
O O17 1 0.1374 0.2152 0.0927 1.0
O O18 1 0.2975 0.4995 0.3360 1.0
O O19 1 0.4510 0.7778 0.6771 1.0
O O20 1 0.4763 0.6694 0.0227 1.0
O O21 1 0.5050 0.0405 0.2331 1.0
O O22 1 0.5506 0.2331 0.8616 1.0
O O23 1 0.8958 0.7043 0.2016 1.0
O O24 1 0.9863 0.7926 0.8557 1.0
]
|
[0.302,0.302,0.426,0.426,0.41,0.41,0.524,0.524,0.519,0.519,0.424,0.424,0.316,0.316,0.465,0.465,0.4,0.477,0.477,0.381,1.0,0.999,0.934,0.914,0.821,0.748,0.721,0.69,0.688,0.677,0.602,0.596,0.579,0.577,0.57,0.549,0.532,0.505,0.504,0.499]
|
COD
|
2226611
|
C14H6F3NO2
|
data_[H24C56N4O8F12]
loop_
_atom_type_symbol
_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 [6.8422]
_cell_length_b [21.0820]
_cell_length_c [9.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C14NO2F3]
_chemical_formula_sum '[H24 C56 N4 O8 F12]'
_cell_volume [1124.9924]
_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 0.0310 0.0690 0.2582 1.0
H H1 4 0.0685 0.5406 0.8160 1.0
H H2 4 0.2469 0.1422 0.4771 1.0
H H3 4 0.3306 0.6693 0.4102 1.0
H H4 4 0.4897 0.6083 0.7387 1.0
H H5 4 0.4996 0.2490 0.3871 1.0
C C6 4 0.0236 0.1924 0.8357 1.0
C C7 4 0.1251 0.1450 0.9557 1.0
C C8 4 0.1355 0.0543 0.3722 1.0
C C9 4 0.1564 0.5107 0.9053 1.0
C C10 4 0.1648 0.2313 0.8110 1.0
C C11 4 0.2652 0.0982 0.5033 1.0
C C12 4 0.3103 0.5299 0.0734 1.0
C C13 4 0.3650 0.5946 0.1483 1.0
C C14 4 0.3654 0.1352 0.0514 1.0
C C15 4 0.4043 0.2237 0.9045 1.0
C C16 4 0.4110 0.0207 0.1326 1.0
C C17 4 0.4211 0.0786 0.6718 1.0
C C18 4 0.4407 0.0141 0.7037 1.0
C C19 4 0.4958 0.6753 0.4752 1.0
N N20 4 0.4644 0.0856 0.1744 1.0
O O21 4 0.2714 0.0009 0.9898 1.0
O O22 4 0.2879 0.6454 0.0811 1.0
F F23 4 0.0141 0.6087 0.5176 1.0
F F24 4 0.0611 0.2220 0.1930 1.0
F F25 4 0.2088 0.7020 0.7516 1.0
]
|
[0.432,0.3,0.323,0.609,0.574,0.719,0.451,0.32,0.526,0.451,0.27,0.65,0.386,0.722,0.444,0.451,0.438,0.464,0.987,0.519,1.0,0.475,0.455,0.434,0.334,0.259,0.246,0.204,0.201,0.188,0.179,0.178,0.178,0.168,0.16,0.154,0.144,0.143,0.123,0.118]
|
COD
|
2022828
|
C18H24N2O2
|
data_[H96C72N8O8]
loop_
_atom_type_symbol
_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 [9.2231]
_cell_length_b [16.1611]
_cell_length_c [13.4227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C9NO]
_chemical_formula_sum '[H96 C72 N8 O8]'
_cell_volume [1682.8451]
_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 0.0157 0.0805 0.5348 1.0
H H1 4 0.0807 0.7157 0.2521 1.0
H H2 4 0.1167 0.5127 0.6215 1.0
H H3 4 0.1317 0.0501 0.2159 1.0
H H4 4 0.1463 0.7384 0.0916 1.0
H H5 4 0.1513 0.6353 0.7173 1.0
H H6 4 0.1630 0.2061 0.1768 1.0
H H7 4 0.2155 0.2160 0.5455 1.0
H H8 4 0.2188 0.6699 0.3687 1.0
H H9 4 0.2253 0.6202 0.2063 1.0
H H10 4 0.2289 0.6855 0.9013 1.0
H H11 4 0.2495 0.5241 0.4770 1.0
H H12 4 0.2757 0.2488 0.8710 1.0
H H13 4 0.2953 0.0042 0.8279 1.0
H H14 4 0.3082 0.1385 0.7758 1.0
H H15 4 0.3239 0.7077 0.1158 1.0
H H16 4 0.3247 0.5530 0.8805 1.0
H H17 4 0.3267 0.6474 0.6440 1.0
H H18 4 0.4037 0.6597 0.3011 1.0
H H19 4 0.4064 0.7173 0.9262 1.0
H H20 4 0.4194 0.5185 0.7231 1.0
H H21 4 0.4344 0.0441 0.3173 1.0
H H22 4 0.4709 0.6915 0.7601 1.0
H H23 4 0.4792 0.5857 0.8881 1.0
C C24 4 0.0470 0.0330 0.5117 1.0
C C25 4 0.1847 0.1841 0.1221 1.0
C C26 4 0.1863 0.0314 0.1752 1.0
C C27 4 0.1959 0.1018 0.1061 1.0
C C28 4 0.2021 0.0372 0.5037 1.0
C C29 4 0.2034 0.7081 0.3079 1.0
C C30 4 0.2297 0.0957 0.0138 1.0
C C31 4 0.2378 0.1774 0.9801 1.0
C C32 4 0.2530 0.0304 0.9560 1.0
C C33 4 0.2671 0.7309 0.1527 1.0
C C34 4 0.2689 0.1946 0.8916 1.0
C C35 4 0.2730 0.6487 0.7736 1.0
C C36 4 0.2812 0.0476 0.8675 1.0
C C37 4 0.2829 0.6717 0.2442 1.0
C C38 4 0.2860 0.7088 0.8647 1.0
C C39 4 0.2889 0.1288 0.8360 1.0
C C40 4 0.3473 0.6851 0.7066 1.0
C C41 4 0.3657 0.5008 0.7648 1.0
N N42 4 0.2096 0.2300 0.0472 1.0
N N43 4 0.3675 0.5712 0.8375 1.0
O O44 4 0.2462 0.5258 0.9737 1.0
O O45 4 0.2831 0.1045 0.5331 1.0
]
|
[0.223,0.225,0.162,0.328,0.273,0.327,0.426,0.509,0.213,0.255,0.27,0.544,0.585,0.451,0.203,0.193,0.602,0.505,0.213,0.253,1.0,0.811,0.776,0.534,0.472,0.417,0.39,0.383,0.38,0.344,0.325,0.309,0.3,0.277,0.273,0.267,0.249,0.246,0.244,0.233]
|
COD
|
2231360
|
C10H11ClN2O2
|
data_[H44C40N8Cl4O8]
loop_
_atom_type_symbol
_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 [5.8873]
_cell_length_b [25.0467]
_cell_length_c [7.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10N2ClO2]
_chemical_formula_sum '[H44 C40 N8 Cl4 O8]'
_cell_volume [1063.7366]
_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 0.0149 0.0704 0.5888 1.0
H H1 4 0.0230 0.1954 0.1340 1.0
H H2 4 0.0408 0.5838 0.7086 1.0
H H3 4 0.1481 0.1718 0.7646 1.0
H H4 4 0.1693 0.0062 0.8028 1.0
H H5 4 0.1951 0.6090 0.8875 1.0
H H6 4 0.2963 0.5790 0.4040 1.0
H H7 4 0.3295 0.1620 0.6263 1.0
H H8 4 0.3455 0.1380 0.2566 1.0
H H9 4 0.3820 0.1403 0.8348 1.0
H H10 4 0.4710 0.0533 0.3599 1.0
C C11 4 0.0117 0.1163 0.1642 1.0
C C12 4 0.0650 0.5230 0.2909 1.0
C C13 4 0.1081 0.5775 0.8382 1.0
C C14 4 0.1399 0.5736 0.3515 1.0
C C15 4 0.1642 0.0155 0.2872 1.0
C C16 4 0.2413 0.1088 0.2442 1.0
C C17 4 0.3119 0.1693 0.7551 1.0
C C18 4 0.3153 0.0585 0.3052 1.0
C C19 4 0.3454 0.7181 0.5645 1.0
C C20 4 0.4288 0.2211 0.8161 1.0
N N21 4 0.0592 0.6677 0.4026 1.0
N N22 4 0.2628 0.6725 0.5072 1.0
Cl Cl23 4 0.2005 0.7220 0.0100 1.0
O O24 4 0.2583 0.5325 0.8487 1.0
O O25 4 0.3432 0.2357 0.2668 1.0
]
|
[0.215,0.31,0.341,0.285,0.423,0.389,0.437,0.483,0.562,0.187,0.231,0.247,0.204,0.377,0.169,0.346,0.078,0.483,0.317,0.586,1.0,0.388,0.241,0.238,0.196,0.194,0.176,0.175,0.161,0.158,0.155,0.136,0.122,0.116,0.107,0.106,0.103,0.1,0.098,0.098]
|
COD
|
2219770
|
C20H19NO
|
data_[H152C160N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.3930]
_cell_length_b [7.3950]
_cell_length_c [18.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H19C20NO]
_chemical_formula_sum '[H152 C160 N8 O8]'
_cell_volume [3069.4638]
_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 0.0036 0.0164 0.3828 1.0
H H1 8 0.0083 0.2992 0.5594 1.0
H H2 8 0.0095 0.2628 0.6844 1.0
H H3 8 0.0233 0.4663 0.9281 1.0
H H4 8 0.0416 0.0166 0.3384 1.0
H H5 8 0.0585 0.2928 0.8607 1.0
H H6 8 0.0591 0.3692 0.2826 1.0
H H7 8 0.0593 0.0537 0.0465 1.0
H H8 8 0.0682 0.3902 0.1658 1.0
H H9 8 0.0975 0.1232 0.4831 1.0
H H10 8 0.1271 0.9108 0.5922 1.0
H H11 8 0.1274 0.0451 0.9680 1.0
H H12 8 0.1291 0.1589 0.8064 1.0
H H13 8 0.1404 0.1871 0.6926 1.0
H H14 8 0.1409 0.3465 0.4180 1.0
H H15 8 0.1980 0.5993 0.5394 1.0
H H16 8 0.2044 0.1809 0.6301 1.0
H H17 8 0.2104 0.1254 0.9421 1.0
H H18 8 0.2317 0.6642 0.9343 1.0
C C19 8 0.0261 0.3370 0.9382 1.0
C C20 8 0.0274 0.2423 0.8679 1.0
C C21 8 0.0372 0.0383 0.8833 1.0
C C22 8 0.0903 0.8956 0.5392 1.0
C C23 8 0.0933 0.0052 0.9705 1.0
C C24 8 0.0963 0.3665 0.2889 1.0
C C25 8 0.1016 0.3771 0.2191 1.0
C C26 8 0.1127 0.5678 0.5689 1.0
C C27 8 0.1455 0.3515 0.3706 1.0
C C28 8 0.1570 0.3685 0.2257 1.0
C C29 8 0.1650 0.6159 0.6550 1.0
C C30 8 0.1665 0.1537 0.8134 1.0
C C31 8 0.1732 0.8321 0.2459 1.0
C C32 8 0.1992 0.6556 0.8799 1.0
C C33 8 0.2075 0.3497 0.3081 1.0
C C34 8 0.2155 0.1309 0.8952 1.0
C C35 8 0.2208 0.6286 0.6638 1.0
C C36 8 0.2292 0.1544 0.7536 1.0
C C37 8 0.2299 0.6169 0.5938 1.0
C C38 8 0.2371 0.1644 0.6838 1.0
N N39 8 0.0793 0.2967 0.0199 1.0
O O40 8 0.1024 0.4099 0.5489 1.0
]
|
[0.151,0.951,0.278,0.29,0.326,0.31,0.596,0.775,0.462,0.358,0.677,0.409,0.511,0.243,0.162,0.372,0.514,0.281,0.416,0.738,1.0,0.539,0.369,0.314,0.251,0.247,0.204,0.196,0.191,0.153,0.11,0.109,0.106,0.105,0.101,0.101,0.099,0.098,0.084,0.081]
|
COD
|
2105901
|
C6H12Br2PdS3
|
data_[H48Pd4C24S12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9209]
_cell_length_b [11.1130]
_cell_length_c [12.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12PdC6S3Br2]
_chemical_formula_sum '[H48 Pd4 C24 S12 Br8]'
_cell_volume [932.1730]
_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 0.0146 0.5393 0.2148 1.0
H H1 4 0.0583 0.9004 0.0856 1.0
H H2 4 0.0824 0.0919 0.0001 1.0
Pd Pd3 4 0.0912 0.6250 0.8855 1.0
H H4 4 0.1002 0.5600 0.5708 1.0
H H5 4 0.1070 0.2419 0.9327 1.0
H H6 4 0.1095 0.8932 0.9601 1.0
H H7 4 0.1361 0.8746 0.5869 1.0
H H8 4 0.1412 0.8325 0.4638 1.0
H H9 4 0.1466 0.7182 0.1757 1.0
H H10 4 0.1702 0.3618 0.6954 1.0
H H11 4 0.1748 0.4679 0.1505 1.0
H H12 4 0.1800 0.3031 0.0410 1.0
C C13 4 0.0080 0.9137 0.0120 1.0
C C14 4 0.0370 0.5463 0.5010 1.0
C C15 4 0.0670 0.8785 0.5170 1.0
C C16 4 0.0940 0.5391 0.1490 1.0
C C17 4 0.1270 0.3190 0.9680 1.0
C C18 4 0.2200 0.6508 0.1470 1.0
S S19 4 0.0613 0.0340 0.4725 1.0
S S20 4 0.1925 0.3115 0.5098 1.0
S S21 4 0.1927 0.5986 0.3900 1.0
Br Br22 4 0.1677 0.0678 0.7434 1.0
Br Br23 4 0.2398 0.2497 0.2499 1.0
]
|
[0.573,0.65,0.522,0.522,0.541,0.65,0.546,0.764,0.481,0.186,0.764,0.595,0.572,0.601,0.879,0.601,0.645,0.703,0.642,0.722,1.0,0.942,0.913,0.908,0.843,0.827,0.819,0.803,0.746,0.689,0.68,0.636,0.63,0.626,0.625,0.621,0.619,0.612,0.608,0.606]
|
COD
|
2216438
|
C50H40N14PbS2
|
data_[H160Pb4C200S8N56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.9560]
_cell_length_b [12.6670]
_cell_length_c [18.3560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H40PbC50(SN7)2]
_chemical_formula_sum '[H160 Pb4 C200 S8 N56]'
_cell_volume [4472.2116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0075 0.1400 0.3190 1.0
H H1 8 0.0206 0.1719 0.4527 1.0
H H2 8 0.0365 0.0224 0.6132 1.0
H H3 8 0.0551 0.1042 0.8858 1.0
H H4 8 0.0566 0.4023 0.1841 1.0
H H5 8 0.0700 0.3609 0.3713 1.0
H H6 8 0.0967 0.3496 0.5400 1.0
H H7 8 0.1010 0.3486 0.1087 1.0
H H8 8 0.1023 0.0846 0.3244 1.0
H H9 8 0.1187 0.1439 0.8102 1.0
H H10 8 0.1228 0.4741 0.0370 1.0
H H11 8 0.1575 0.9011 0.1673 1.0
H H12 8 0.1622 0.7800 0.1546 1.0
H H13 8 0.1647 0.2800 0.3774 1.0
H H14 8 0.1821 0.2822 0.0613 1.0
H H15 8 0.2084 0.0629 0.4608 1.0
H H16 8 0.2105 0.8919 0.5621 1.0
H H17 8 0.2305 0.9083 0.3722 1.0
H H18 8 0.2405 0.3533 0.3304 1.0
H H19 8 0.2454 0.9750 0.1617 1.0
Pb Pb20 4 0.0000 0.3695 0.7500 1.0
C C21 8 0.0209 0.1404 0.8849 1.0
C C22 8 0.0294 0.0944 0.6144 1.0
C C23 8 0.0393 0.2666 0.6171 1.0
C C24 8 0.0506 0.1307 0.3746 1.0
C C25 8 0.0586 0.1498 0.4548 1.0
C C26 8 0.0613 0.3735 0.6155 1.0
C C27 8 0.0644 0.4529 0.1544 1.0
C C28 8 0.0888 0.4009 0.5691 1.0
C C29 8 0.0915 0.4195 0.1097 1.0
C C30 8 0.1039 0.3974 0.3718 1.0
C C31 8 0.1041 0.5061 0.5671 1.0
C C32 8 0.1075 0.0976 0.3780 1.0
C C33 8 0.1230 0.8638 0.0383 1.0
C C34 8 0.1331 0.8420 0.1265 1.0
C C35 8 0.1535 0.1949 0.8360 1.0
C C36 8 0.1559 0.3519 0.3750 1.0
C C37 8 0.1601 0.1360 0.2079 1.0
C C38 8 0.1634 0.4757 0.8719 1.0
C C39 8 0.1707 0.0842 0.4595 1.0
C C40 8 0.1798 0.8984 0.0407 1.0
C C41 8 0.1862 0.6323 0.3724 1.0
C C42 8 0.2206 0.1624 0.8734 1.0
C C43 8 0.2279 0.2630 0.0876 1.0
C C44 8 0.2448 0.8402 0.5881 1.0
C C45 8 0.2491 0.0851 0.6321 1.0
S S46 8 0.2358 0.8859 0.8014 1.0
N N47 8 0.0148 0.2480 0.8825 1.0
N N48 8 0.0486 0.4469 0.6575 1.0
N N49 8 0.0682 0.1750 0.6157 1.0
N N50 8 0.1078 0.4945 0.8693 1.0
N N51 8 0.1191 0.1493 0.1599 1.0
N N52 8 0.1358 0.2947 0.8348 1.0
N N53 8 0.1936 0.4328 0.3739 1.0
]
|
[0.332,0.656,0.355,0.48,0.268,0.239,0.536,0.251,0.414,0.565,0.093,0.859,0.316,0.933,0.173,0.857,0.549,0.215,0.767,0.366,1.0,0.694,0.693,0.596,0.523,0.502,0.406,0.406,0.344,0.334,0.327,0.324,0.309,0.306,0.3,0.293,0.29,0.279,0.271,0.269]
|
COD
|
2201477
|
C8H24CrN2O4
|
data_[Cr6H144C48N12O24]
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 [R-3c]
_cell_length_a [6.7200]
_cell_length_b [6.7200]
_cell_length_c [54.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CrH24C8(NO2)2]
_chemical_formula_sum '[Cr6 H144 C48 N12 O24]'
_cell_volume [2124.7551]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 12 0.0000 0.0000 0.2413 0.5
H H1 36 0.0026 0.3063 0.8694 1.0
H H2 36 0.0079 0.5805 0.2034 1.0
H H3 36 0.0387 0.8973 0.9061 1.0
H H4 36 0.0784 0.5125 0.3208 1.0
C C5 36 0.0854 0.5715 0.8032 1.0
C C6 12 0.0000 0.0000 0.1282 1.0
N N7 12 0.0000 0.0000 0.1005 1.0
O O8 18 0.0000 0.2324 0.7500 1.0
O O9 12 0.0000 0.0000 0.2115 0.5
]
|
[0.458,0.456,0.192,0.618,0.595,0.523,0.559,0.989,0.642,0.82,0.712,0.633,0.679,0.772,0.784,0.813,0.889,0.816,0.933,0.899,1.0,0.447,0.392,0.306,0.303,0.283,0.238,0.228,0.19,0.154,0.137,0.117,0.096,0.091,0.072,0.066,0.037,0.032,0.031,0.027]
|
COD
|
2014668
|
C38H44N4O12Ru2
|
data_[H88.0Ru4C76N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
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 [15.2123]
_cell_length_b [14.7393]
_cell_length_c [8.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22RuC19(NO3)2]
_chemical_formula_sum '[H88.0 Ru4 C76 N8 O24]'
_cell_volume [1942.6084]
_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 0.0123 0.1455 0.0613 0.652
H H1 4 0.0281 0.0445 0.1224 0.652
H H2 4 0.0334 0.2077 0.9692 0.327
H H3 4 0.0348 0.7272 0.8295 0.652
H H4 4 0.0359 0.1257 0.2409 0.652
H H5 4 0.0379 0.1326 0.4630 0.35
H H6 4 0.0650 0.0244 0.8691 0.348
H H7 4 0.0695 0.0359 0.4194 0.35
H H8 4 0.0768 0.7359 0.9090 0.348
H H9 4 0.0815 0.1221 0.3209 0.35
H H10 4 0.0844 0.5053 0.2105 0.348
H H11 4 0.0871 0.2301 0.8939 0.35
H H12 4 0.0886 0.0955 0.6975 0.323
H H13 4 0.0925 0.0063 0.5622 0.327
H H14 4 0.0977 0.0053 0.6064 0.323
H H15 4 0.1087 0.0687 0.9936 0.327
H H16 4 0.1139 0.6069 0.7557 0.652
H H17 4 0.1446 0.0830 0.9312 0.35
H H18 4 0.1486 0.6135 0.8252 0.348
H H19 4 0.1641 0.5056 0.3637 0.348
H H20 4 0.1736 0.0501 0.5057 0.327
H H21 4 0.1743 0.0530 0.6828 0.327
H H22 4 0.1847 0.0487 0.7194 0.323
H H23 4 0.1853 0.2156 0.3332 0.323
H H24 4 0.1964 0.5074 0.6867 1.0
H H25 4 0.2018 0.2013 0.7896 0.323
H H26 4 0.2148 0.5914 0.2020 0.348
H H27 4 0.2367 0.6018 0.2994 0.652
H H28 4 0.2473 0.1391 0.8663 0.323
H H29 4 0.2638 0.1533 0.3226 0.323
H H30 4 0.2677 0.1681 0.6840 0.327
H H31 4 0.2866 0.7139 0.1182 0.348
H H32 4 0.3158 0.7220 0.2257 0.652
H H33 4 0.3182 0.1741 0.6777 0.35
H H34 4 0.3205 0.5502 0.0143 1.0
H H35 4 0.3227 0.6306 0.6542 0.652
H H36 4 0.3267 0.6265 0.6658 0.348
H H37 4 0.3331 0.0564 0.5091 1.0
H H38 4 0.3430 0.1929 0.2084 0.327
H H39 4 0.3756 0.1788 0.2150 0.35
H H40 4 0.4079 0.5092 0.9740 1.0
H H41 4 0.4086 0.7052 0.0042 1.0
Ru Ru42 4 0.4328 0.0104 0.0326 1.0
H H43 4 0.4983 0.2006 0.3674 1.0
H H44 4 0.4989 0.1918 0.5440 1.0
C C45 4 0.0040 0.1034 0.1398 0.652
C C46 4 0.0829 0.1003 0.4240 0.35
C C47 4 0.0915 0.7374 0.8085 0.652
C C48 4 0.0958 0.2047 0.0174 0.327
C C49 4 0.0997 0.5163 0.3210 0.348
C C50 4 0.1191 0.7460 0.8503 0.348
C C51 4 0.1270 0.0618 0.6460 0.323
C C52 4 0.1281 0.6757 0.3216 0.652
C C53 4 0.1360 0.0556 0.5780 0.327
C C54 4 0.1387 0.6657 0.7645 0.652
C C55 4 0.1389 0.6659 0.3136 0.348
C C56 4 0.1408 0.1218 0.0320 0.327
C C57 4 0.1433 0.2168 0.5742 0.327
C C58 4 0.1453 0.2197 0.9587 0.35
C C59 4 0.1620 0.6730 0.8004 0.348
C C60 4 0.1796 0.1320 0.9810 0.35
C C61 4 0.1875 0.1944 0.5582 0.323
C C62 4 0.1971 0.2078 0.5322 0.35
C C63 4 0.2011 0.2420 0.4319 0.323
C C64 4 0.2014 0.6509 0.2268 0.348
C C65 4 0.2110 0.2335 0.7042 0.323
C C66 4 0.2119 0.6605 0.2906 0.652
C C67 4 0.2225 0.6808 0.7336 0.652
C C68 4 0.2246 0.6880 0.7136 0.348
C C69 4 0.2331 0.1174 0.1034 0.327
C C70 4 0.2356 0.2212 0.6456 0.327
C C71 4 0.2381 0.1713 0.9516 0.323
C C72 4 0.2443 0.7240 0.1769 0.348
C C73 4 0.2480 0.1798 0.2239 0.323
C C74 4 0.2494 0.5262 0.6600 1.0
C C75 4 0.2591 0.7323 0.2466 0.652
C C76 4 0.2616 0.1322 0.0976 0.323
C C77 4 0.2657 0.1167 0.0767 0.35
C C78 4 0.2805 0.1959 0.1601 0.327
C C79 4 0.2832 0.2231 0.6280 0.35
C C80 4 0.3175 0.1891 0.1502 0.35
C C81 4 0.3643 0.5011 0.0354 1.0
C C82 4 0.4130 0.5014 0.2035 1.0
C C83 4 0.4726 0.7210 0.0289 1.0
C C84 4 0.4824 0.6782 0.5193 1.0
N N85 4 0.2731 0.6137 0.6780 1.0
N N86 4 0.2956 0.0335 0.1079 1.0
O O87 4 0.0780 0.6108 0.3500 0.348
O O88 4 0.0932 0.5949 0.3680 0.652
O O89 4 0.1735 0.1160 0.5260 0.35
O O90 4 0.3662 0.0084 0.8001 1.0
O O91 4 0.4207 0.6289 0.5466 1.0
O O92 4 0.4494 0.1482 0.0194 1.0
O O93 4 0.4980 0.5119 0.2375 1.0
O O94 4 0.0899 0.1384 0.5552 0.327
O O95 4 0.1430 0.1140 0.5230 0.323
]
|
[0.349,0.494,0.094,0.406,0.175,0.292,0.318,0.16,0.423,0.264,0.207,0.704,0.344,0.549,0.566,0.268,0.421,0.482,0.45,0.397,1.0,0.956,0.91,0.78,0.773,0.674,0.67,0.658,0.64,0.604,0.592,0.524,0.498,0.482,0.449,0.438,0.427,0.384,0.383,0.36]
|
COD
|
2213796
|
C70H44Cl8D2N2O4P2Pd
|
data_[P8H184Pd4C280N8Cl32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [19.8660]
_cell_length_b [19.8660]
_cell_length_c [17.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [P2H46PdC70N2(Cl2O)4]
_chemical_formula_sum '[P8 H184 Pd4 C280 N8 Cl32 O16]'
_cell_volume [6905.3303]
_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 0.1333 0.4815 0.9319 1.0
P P1 4 0.2324 0.4576 0.7845 1.0
H H2 4 0.0002 0.4794 0.3381 0.305
H H3 4 0.0028 0.2624 0.4700 1.0
H H4 4 0.0035 0.4938 0.8218 0.695
H H5 4 0.0064 0.5129 0.5354 0.695
H H6 4 0.0070 0.4942 0.0241 0.305
H H7 4 0.0127 0.2576 0.0793 0.695
H H8 4 0.0174 0.6514 0.1636 0.695
H H9 4 0.0217 0.3109 0.7240 0.305
H H10 4 0.0238 0.2712 0.1006 0.305
H H11 4 0.0301 0.6511 0.6783 0.305
H H12 4 0.0330 0.5407 0.2021 0.695
H H13 4 0.0347 0.2724 0.7449 0.695
H H14 4 0.0364 0.3713 0.4601 1.0
H H15 4 0.0373 0.6042 0.1624 0.305
H H16 4 0.0385 0.5396 0.6400 0.305
H H17 4 0.0455 0.7922 0.5085 0.5
H H18 4 0.0463 0.6753 0.6646 0.695
H H19 4 0.0483 0.4994 0.2194 0.305
H H20 4 0.0559 0.5605 0.6427 0.695
H H21 4 0.0573 0.1855 0.5592 1.0
H H22 4 0.0623 0.2511 0.9562 0.305
H H23 4 0.0923 0.2712 0.8316 0.305
H H24 4 0.0984 0.2499 0.9873 0.695
H H25 4 0.1000 0.7229 0.7931 1.0
H H26 4 0.1016 0.6298 0.3628 1.0
H H27 4 0.1079 0.2535 0.8698 0.695
H H28 4 0.1086 0.1704 0.4014 0.5
H H29 4 0.1092 0.4615 0.4997 1.0
H H30 4 0.1246 0.6414 0.4899 1.0
H H31 4 0.1278 0.6561 0.9973 1.0
H H32 4 0.1397 0.2261 0.6364 1.0
H H33 4 0.1514 0.3608 0.3627 1.0
H H34 4 0.1564 0.4705 0.3558 1.0
Pd Pd35 4 0.1592 0.5354 0.8239 1.0
H H36 4 0.1681 0.2840 0.2672 1.0
H H37 4 0.1739 0.6772 0.2751 1.0
H H38 4 0.1760 0.5090 0.5887 1.0
H H39 4 0.1806 0.5172 0.2404 1.0
H H40 4 0.1945 0.6933 0.5949 1.0
H H41 4 0.1981 0.2722 0.1256 1.0
H H42 4 0.1995 0.7212 0.0688 1.0
H H43 4 0.2051 0.3207 0.0035 1.0
H H44 4 0.2547 0.2899 0.8844 1.0
H H45 4 0.2589 0.2620 0.5602 1.0
H H46 4 0.2687 0.3015 0.3966 1.0
H H47 4 0.3013 0.5401 0.5602 1.0
H H48 4 0.3032 0.5979 0.8239 1.0
H H49 4 0.3100 0.5015 0.1841 1.0
H H50 4 0.3150 0.3792 0.4772 1.0
H H51 4 0.3152 0.5126 0.4423 1.0
H H52 4 0.3226 0.6214 0.6717 1.0
H H53 4 0.3308 0.3351 0.1714 1.0
H H54 4 0.3570 0.3980 0.0045 1.0
H H55 4 0.3706 0.4832 0.6810 1.0
H H56 4 0.3739 0.3837 0.2788 1.0
H H57 4 0.3842 0.5721 0.2420 1.0
H H58 4 0.3960 0.5121 0.0445 1.0
H H59 4 0.4195 0.5385 0.3784 1.0
C C60 4 0.0026 0.5589 0.5442 0.695
C C61 4 0.0028 0.6376 0.2116 0.695
C C62 4 0.0042 0.4786 0.8153 0.305
C C63 4 0.0089 0.3036 0.0705 0.695
C C64 4 0.0098 0.4494 0.8064 0.695
C C65 4 0.0100 0.4495 0.0390 0.305
C C66 4 0.0119 0.6376 0.6318 0.305
C C67 4 0.0121 0.5713 0.2346 0.695
C C68 4 0.0169 0.5707 0.6090 0.305
C C69 4 0.0173 0.3529 0.7469 0.305
C C70 4 0.0181 0.5962 0.2100 0.305
C C71 4 0.0200 0.3159 0.0850 0.305
C C72 4 0.0246 0.5334 0.2441 0.305
C C73 4 0.0265 0.6562 0.6216 0.695
C C74 4 0.0285 0.3168 0.7603 0.695
C C75 4 0.0322 0.5874 0.6085 0.695
C C76 4 0.0327 0.4009 0.9931 0.695
C C77 4 0.0376 0.2780 0.5009 1.0
C C78 4 0.0385 0.3321 0.0062 0.695
C C79 4 0.0395 0.4277 0.8522 0.305
C C80 4 0.0410 0.4038 0.8550 0.695
C C81 4 0.0430 0.4030 0.9929 0.305
C C82 4 0.0461 0.3649 0.8180 0.305
C C83 4 0.0480 0.3360 0.0160 0.305
C C84 4 0.0503 0.3375 0.8320 0.695
C C85 4 0.0528 0.8384 0.4907 0.5
C C86 4 0.0573 0.3429 0.4949 1.0
C C87 4 0.0600 0.2966 0.9441 0.305
C C88 4 0.0703 0.3049 0.8590 0.305
C C89 4 0.0704 0.2304 0.5564 1.0
C C90 4 0.0763 0.2846 0.9617 0.695
C C91 4 0.0813 0.2872 0.8911 0.695
C C92 4 0.0985 0.7722 0.7926 1.0
C C93 4 0.1087 0.3667 0.5405 1.0
C C94 4 0.1190 0.2546 0.6014 1.0
C C95 4 0.1196 0.1229 0.3929 0.5
C C96 4 0.1268 0.4347 0.5384 1.0
C C97 4 0.1388 0.6544 0.3790 1.0
C C98 4 0.1399 0.3232 0.5968 1.0
C C99 4 0.1520 0.6624 0.4540 1.0
C C100 4 0.1578 0.6363 0.0314 1.0
C C101 4 0.1589 0.5674 0.0415 1.0
C C102 4 0.1611 0.3784 0.3147 1.0
C C103 4 0.1637 0.4442 0.3126 1.0
C C104 4 0.1683 0.4629 0.5891 1.0
C C105 4 0.1701 0.3302 0.2584 1.0
C C106 4 0.1772 0.4707 0.2450 1.0
C C107 4 0.1820 0.6837 0.3269 1.0
C C108 4 0.1831 0.3600 0.1841 1.0
C C109 4 0.1869 0.4297 0.1788 1.0
C C110 4 0.1920 0.3526 0.6460 1.0
C C111 4 0.1945 0.3185 0.1196 1.0
C C112 4 0.1966 0.4616 0.1036 1.0
C C113 4 0.1984 0.4174 0.0424 1.0
C C114 4 0.2003 0.3472 0.0469 1.0
C C115 4 0.2007 0.4205 0.6442 1.0
C C116 4 0.2013 0.5354 0.0922 1.0
C C117 4 0.2014 0.6745 0.0722 1.0
C C118 4 0.2074 0.7027 0.4795 1.0
C C119 4 0.2239 0.7105 0.5584 1.0
C C120 4 0.2292 0.3093 0.6992 1.0
C C121 4 0.2308 0.3252 0.7778 1.0
C C122 4 0.2354 0.7215 0.3477 1.0
C C123 4 0.2510 0.5745 0.1309 1.0
C C124 4 0.2514 0.6428 0.1214 1.0
C C125 4 0.2515 0.7320 0.4255 1.0
C C126 4 0.2582 0.2805 0.8325 1.0
C C127 4 0.3015 0.6852 0.1559 1.0
C C128 4 0.3057 0.5478 0.1774 1.0
C C129 4 0.3218 0.5800 0.8683 1.0
C C130 4 0.3293 0.5120 0.8745 1.0
C C131 4 0.3375 0.5585 0.5337 1.0
C C132 4 0.3413 0.6230 0.9263 1.0
C C133 4 0.3424 0.3484 0.4520 1.0
C C134 4 0.3472 0.5396 0.4661 1.0
C C135 4 0.3507 0.5903 0.2113 1.0
C C136 4 0.3573 0.4842 0.9413 1.0
C C137 4 0.3639 0.4127 0.9547 1.0
C C138 4 0.3648 0.4294 0.7774 1.0
C C139 4 0.3668 0.6216 0.6545 1.0
C C140 4 0.3694 0.5971 0.9903 1.0
C C141 4 0.3774 0.5288 0.9996 1.0
C C142 4 0.3776 0.6050 0.5710 1.0
C C143 4 0.3884 0.4466 0.7071 1.0
C C144 4 0.4074 0.5591 0.4241 1.0
N N145 4 0.0687 0.4314 0.9275 1.0
N N146 4 0.3100 0.4675 0.8126 1.0
Cl Cl147 4 0.0123 0.1075 0.0173 0.5
Cl Cl148 4 0.0177 0.7977 0.7687 0.6
Cl Cl149 4 0.0522 0.0715 0.4210 0.5
Cl Cl150 4 0.0681 0.8423 0.3928 0.5
Cl Cl151 4 0.0755 0.6139 0.8547 1.0
Cl Cl152 4 0.1003 0.8094 0.1961 0.5
Cl Cl153 4 0.1085 0.8638 0.0459 0.5
Cl Cl154 4 0.1193 0.8016 0.8833 0.6
Cl Cl155 4 0.1281 0.1282 0.7735 0.5
Cl Cl156 4 0.1561 0.8015 0.7257 0.6
Cl Cl157 4 0.1883 0.6009 0.7182 1.0
Cl Cl158 4 0.0106 0.7722 0.7853 0.4
Cl Cl159 4 0.1219 0.8314 0.8623 0.4
Cl Cl160 4 0.1324 0.7976 0.7046 0.4
O O161 4 0.1113 0.5280 0.0035 1.0
O O162 4 0.1988 0.4442 0.9663 1.0
O O163 4 0.2024 0.3850 0.8047 1.0
O O164 4 0.2454 0.4514 0.6941 1.0
]
|
[0.261,0.255,0.228,0.248,0.304,0.248,0.273,0.212,0.212,0.09,0.124,0.239,0.124,0.239,0.26,0.198,0.26,0.249,0.198,0.249,1.0,0.81,0.725,0.677,0.675,0.65,0.601,0.587,0.566,0.552,0.524,0.522,0.518,0.51,0.486,0.482,0.481,0.472,0.465,0.465]
|
COD
|
2240111
|
C20H17NO
|
data_[H34C40N2O2]
loop_
_atom_type_symbol
_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 [7.8278]
_cell_length_b [9.8931]
_cell_length_c [11.3929]
_cell_angle_alpha [69.3070]
_cell_angle_beta [73.5610]
_cell_angle_gamma [81.3750]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C20NO]
_chemical_formula_sum '[H34 C40 N2 O2]'
_cell_volume [790.3936]
_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 0.0192 0.4086 0.0963 1.0
H H1 2 0.0349 0.6381 0.7521 1.0
H H2 2 0.0843 0.5669 0.3997 1.0
H H3 2 0.1252 0.1461 0.9565 1.0
H H4 2 0.1313 0.2423 0.3956 1.0
H H5 2 0.1623 0.3992 0.1717 1.0
H H6 2 0.1868 0.8676 0.9026 1.0
H H7 2 0.2123 0.3688 0.5789 1.0
H H8 2 0.2163 0.9581 0.2043 1.0
H H9 2 0.2361 0.0689 0.5597 1.0
H H10 2 0.3172 0.2268 0.7574 1.0
H H11 2 0.3226 0.7871 0.3669 1.0
H H12 2 0.3510 0.8307 0.6625 1.0
H H13 2 0.4102 0.3416 0.9424 1.0
H H14 2 0.4372 0.6318 0.5210 1.0
H H15 2 0.4713 0.6032 0.7799 1.0
H H16 2 0.4835 0.8080 0.8821 1.0
C C17 2 0.0441 0.6246 0.3273 1.0
C C18 2 0.0585 0.3567 0.1736 1.0
C C19 2 0.0813 0.2038 0.8858 1.0
C C20 2 0.1041 0.7595 0.0964 1.0
C C21 2 0.1328 0.3373 0.6599 1.0
C C22 2 0.1632 0.1181 0.2838 1.0
C C23 2 0.1678 0.6716 0.2056 1.0
C C24 2 0.1694 0.1507 0.3898 1.0
C C25 2 0.1958 0.2516 0.7671 1.0
C C26 2 0.2208 0.9804 0.2760 1.0
C C27 2 0.2272 0.8094 0.9748 1.0
C C28 2 0.2327 0.0462 0.4878 1.0
C C29 2 0.2840 0.8784 0.3736 1.0
C C30 2 0.2918 0.9079 0.4827 1.0
C C31 2 0.3544 0.6315 0.1888 1.0
C C32 2 0.3568 0.8001 0.5880 1.0
C C33 2 0.4038 0.7729 0.9625 1.0
C C34 2 0.4267 0.6666 0.5943 1.0
C C35 2 0.4683 0.6833 0.0686 1.0
C C36 2 0.4946 0.5723 0.7022 1.0
N N37 2 0.4144 0.5454 0.2999 1.0
O O38 2 0.1012 0.2102 0.1812 1.0
]
|
[0.279,0.239,0.316,0.257,0.203,0.327,0.18,0.185,0.426,0.462,0.303,0.411,0.222,0.289,0.164,0.619,0.304,0.316,0.346,0.266,1.0,0.877,0.485,0.413,0.394,0.292,0.239,0.224,0.193,0.181,0.159,0.132,0.12,0.116,0.112,0.103,0.098,0.098,0.097,0.092]
|
COD
|
2013326
|
C7H17NO7P2
|
data_[P8H68C28N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9208]
_cell_length_b [10.7754]
_cell_length_c [12.8834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H17C7NO7]
_chemical_formula_sum '[P8 H68 C28 N4 O28]'
_cell_volume [1178.4156]
_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 0.3241 0.6476 0.0729 1.0
P P1 4 0.3847 0.5242 0.7953 1.0
H H2 4 0.0027 0.5741 0.6812 0.25
H H3 4 0.0140 0.1480 0.2930 1.0
H H4 4 0.0170 0.1870 0.6290 1.0
H H5 4 0.0668 0.1723 0.9342 0.75
H H6 4 0.0746 0.1587 0.9353 0.25
H H7 4 0.0910 0.7420 0.7560 1.0
H H8 4 0.1090 0.1900 0.1680 1.0
H H9 4 0.1590 0.0350 0.8500 1.0
H H10 4 0.1670 0.0170 0.6680 1.0
H H11 4 0.1919 0.2257 0.4537 0.75
H H12 4 0.2490 0.6260 0.6420 1.0
H H13 4 0.2680 0.1120 0.6450 1.0
H H14 4 0.2950 0.0130 0.4060 1.0
H H15 4 0.3090 0.2130 0.8070 1.0
H H16 4 0.3120 0.0880 0.9420 1.0
H H17 4 0.3720 0.5780 0.3170 1.0
H H18 4 0.4330 0.6980 0.9850 1.0
H H19 4 0.4700 0.2270 0.1910 1.0
H H20 4 0.4850 0.0360 0.8500 1.0
C C21 4 0.0127 0.2391 0.2770 1.0
C C22 4 0.0695 0.1424 0.8593 0.25
C C23 4 0.0813 0.2364 0.6979 1.0
C C24 4 0.1239 0.2095 0.8996 0.75
C C25 4 0.2186 0.1132 0.8806 1.0
C C26 4 0.2599 0.0683 0.7054 1.0
C C27 4 0.4043 0.5113 0.2850 1.0
C C28 4 0.4770 0.5779 0.2180 1.0
N N29 4 0.2321 0.1635 0.7771 1.0
O O30 4 0.2232 0.7262 0.1015 1.0
O O31 4 0.2347 0.5455 0.9811 1.0
O O32 4 0.2545 0.5518 0.6625 1.0
O O33 4 0.3163 0.0575 0.3542 1.0
O O34 4 0.4148 0.7330 0.0301 1.0
O O35 4 0.4228 0.1774 0.2077 1.0
O O36 4 0.4650 0.6398 0.8661 1.0
]
|
[0.319,0.364,0.646,0.179,0.21,0.53,0.374,0.33,0.41,0.275,0.25,0.373,0.201,0.217,0.51,0.798,0.31,0.265,0.449,0.538,1.0,0.858,0.755,0.706,0.633,0.578,0.577,0.573,0.54,0.517,0.386,0.381,0.346,0.338,0.333,0.323,0.316,0.309,0.305,0.301]
|
COD
|
2239356
|
C18H18N4O5Zn
|
data_[Zn8H144C144N32O40]
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 [Pbca]
_cell_length_a [9.2315]
_cell_length_b [27.4230]
_cell_length_c [13.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnH18C18N4O5]
_chemical_formula_sum '[Zn8 H144 C144 N32 O40]'
_cell_volume [3526.7588]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1983 0.6294 0.5023 1.0
H H1 8 0.0093 0.5461 0.2990 1.0
H H2 8 0.0140 0.0572 0.9912 1.0
H H3 8 0.0226 0.5812 0.8490 1.0
H H4 8 0.0611 0.7367 0.6540 1.0
H H5 8 0.0664 0.7051 0.7900 1.0
H H6 8 0.0729 0.0850 0.7915 1.0
H H7 8 0.0872 0.1697 0.2350 1.0
H H8 8 0.1168 0.5245 0.7412 1.0
H H9 8 0.1179 0.0794 0.2435 1.0
H H10 8 0.1190 0.5389 0.5083 1.0
H H11 8 0.1340 0.6724 0.1465 1.0
H H12 8 0.1439 0.1221 0.9342 1.0
H H13 8 0.1744 0.6360 0.2323 1.0
H H14 8 0.1760 0.6823 0.9342 1.0
H H15 8 0.2080 0.2094 0.2619 1.0
H H16 8 0.2230 0.0097 0.1803 1.0
H H17 8 0.2391 0.0068 0.2945 1.0
H H18 8 0.2470 0.1307 0.1305 1.0
C C19 8 0.0103 0.5662 0.9924 1.0
C C20 8 0.0122 0.2292 0.9828 1.0
C C21 8 0.0289 0.1996 0.0665 1.0
C C22 8 0.0395 0.0848 0.5971 1.0
C C23 8 0.0613 0.7147 0.6015 1.0
C C24 8 0.0655 0.0482 0.2517 1.0
C C25 8 0.0672 0.0687 0.4185 1.0
C C26 8 0.0922 0.2268 0.4755 1.0
C C27 8 0.1421 0.6816 0.7899 1.0
C C28 8 0.1436 0.1102 0.7902 1.0
C C29 8 0.1496 0.5444 0.9939 1.0
C C30 8 0.1703 0.0064 0.2410 1.0
C C31 8 0.1703 0.1886 0.2096 1.0
C C32 8 0.1873 0.1318 0.8754 1.0
C C33 8 0.1889 0.6614 0.7028 1.0
C C34 8 0.2021 0.1251 0.7024 1.0
C C35 8 0.2054 0.6676 0.8756 1.0
C C36 8 0.2125 0.6539 0.1769 1.0
N N37 8 0.1289 0.6736 0.6129 1.0
N N38 8 0.1553 0.1911 0.4640 1.0
N N39 8 0.1638 0.1065 0.6110 1.0
N N40 8 0.2361 0.0271 0.9945 1.0
O O41 8 0.0041 0.5474 0.1544 1.0
O O42 8 0.0316 0.6598 0.4176 1.0
O O43 8 0.0681 0.5633 0.5173 1.0
O O44 8 0.1220 0.2191 0.1303 1.0
O O45 8 0.1874 0.0881 0.4047 1.0
]
|
[0.322,0.213,0.202,0.143,0.931,0.146,0.338,0.258,0.253,0.757,0.433,0.825,0.251,0.241,0.629,0.599,0.696,0.279,0.675,0.229,1.0,0.929,0.84,0.785,0.757,0.572,0.569,0.555,0.518,0.501,0.484,0.483,0.444,0.444,0.415,0.394,0.386,0.365,0.338,0.331]
|
COD
|
2229807
|
C4H10N3O5P
|
data_[P2H20C8N6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2120]
_cell_length_b [8.6000]
_cell_length_c [9.4620]
_cell_angle_alpha [109.5600]
_cell_angle_beta [106.3800]
_cell_angle_gamma [95.5000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH10C4N3O5]
_chemical_formula_sum '[P2 H20 C8 N6 O10]'
_cell_volume [446.7518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.1687 0.7464 0.0602 1.0
H H1 2 0.0510 0.5610 0.3380 1.0
H H2 2 0.1640 0.1110 0.7820 1.0
H H3 2 0.2010 0.0540 0.3270 1.0
H H4 2 0.2320 0.5130 0.0510 1.0
H H5 2 0.2890 0.7610 0.8830 1.0
H H6 2 0.3320 0.2390 0.0840 1.0
H H7 2 0.3470 0.4870 0.6890 1.0
H H8 2 0.3550 0.0470 0.7310 1.0
H H9 2 0.3920 0.1119 0.1380 1.0
H H10 2 0.4550 0.2720 0.4990 1.0
C C11 2 0.0099 0.3570 0.5925 1.0
C C12 2 0.0631 0.8948 0.6128 1.0
C C13 2 0.2421 0.3893 0.6077 1.0
C C14 2 0.3116 0.2702 0.5050 1.0
N N15 2 0.1413 0.7801 0.5138 1.0
N N16 2 0.1590 0.1298 0.3960 1.0
N N17 2 0.2050 0.0364 0.7185 1.0
O O18 2 0.0771 0.2961 0.9496 1.0
O O19 2 0.1630 0.7386 0.8915 1.0
O O20 2 0.3037 0.9148 0.1860 1.0
O O21 2 0.3037 0.6128 0.0964 1.0
O O22 2 0.4355 0.2090 0.1410 1.0
]
|
[0.27,0.348,0.239,0.226,0.249,0.334,0.36,0.491,0.314,0.169,0.338,0.57,0.235,0.685,0.455,0.341,0.216,0.579,0.371,0.22,1.0,0.85,0.734,0.645,0.483,0.44,0.422,0.373,0.345,0.341,0.33,0.326,0.283,0.28,0.271,0.263,0.262,0.259,0.258,0.257]
|
COD
|
2008970
|
C44H36N6O8
|
data_[H72C88N12O16]
loop_
_atom_type_symbol
_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 [9.6826]
_cell_length_b [14.3780]
_cell_length_c [14.7970]
_cell_angle_alpha [63.1700]
_cell_angle_beta [83.2500]
_cell_angle_gamma [80.1700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C22N3O4]
_chemical_formula_sum '[H72 C88 N12 O16]'
_cell_volume [1809.3188]
_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 0.0489 0.5032 0.8983 1.0
H H1 2 0.0532 0.6558 0.5921 1.0
H H2 2 0.0595 0.1466 0.6454 1.0
H H3 2 0.0733 0.9368 0.9408 1.0
H H4 2 0.0781 0.6271 0.3951 1.0
H H5 2 0.0831 0.7667 0.0875 1.0
H H6 2 0.0868 0.7813 0.7275 1.0
H H7 2 0.1006 0.8663 0.5551 1.0
H H8 2 0.1014 0.7061 0.8980 1.0
H H9 2 0.1301 0.1171 0.0757 1.0
H H10 2 0.1327 0.4248 0.4076 1.0
H H11 2 0.1447 0.5723 0.0993 1.0
H H12 2 0.1459 0.9121 0.3615 1.0
H H13 2 0.1800 0.2235 0.1682 1.0
H H14 2 0.1947 0.0859 0.4401 1.0
H H15 2 0.1985 0.3350 0.9215 1.0
H H16 2 0.2051 0.0272 0.9610 1.0
H H17 2 0.2138 0.4814 0.5771 1.0
H H18 2 0.2292 0.4038 0.7490 1.0
H H19 2 0.2626 0.5682 0.8099 1.0
H H20 2 0.2713 0.7017 0.5084 1.0
H H21 2 0.2841 0.1575 0.6580 1.0
H H22 2 0.3174 0.5027 0.3553 1.0
H H23 2 0.3330 0.6401 0.0419 1.0
H H24 2 0.3354 0.0545 0.2143 1.0
H H25 2 0.3604 0.8184 0.1542 1.0
H H26 2 0.3800 0.2904 0.1692 1.0
H H27 2 0.3819 0.8269 0.8713 1.0
H H28 2 0.3888 0.9620 0.5629 1.0
H H29 2 0.3894 0.1599 0.4396 1.0
H H30 2 0.4008 0.0867 0.9773 1.0
H H31 2 0.4575 0.6482 0.7934 1.0
H H32 2 0.4581 0.7848 0.5050 1.0
H H33 2 0.4668 0.2879 0.9659 1.0
H H34 2 0.4835 0.2089 0.6836 1.0
H H35 2 0.4876 0.4221 0.6481 1.0
C C36 2 0.0221 0.0928 0.7043 1.0
C C37 2 0.0304 0.9696 0.8774 1.0
C C38 2 0.0367 0.6416 0.3342 1.0
C C39 2 0.0383 0.3059 0.4151 1.0
C C40 2 0.0400 0.4545 0.1141 1.0
C C41 2 0.0403 0.7247 0.1511 1.0
C C42 2 0.0824 0.3164 0.8442 1.0
C C43 2 0.0859 0.3987 0.6618 1.0
C C44 2 0.0900 0.0484 0.7958 1.0
C C45 2 0.0919 0.0618 0.1329 1.0
C C46 2 0.0986 0.7032 0.2407 1.0
C C47 2 0.1008 0.9430 0.2990 1.0
C C48 2 0.1450 0.3769 0.7514 1.0
C C49 2 0.1485 0.3548 0.4148 1.0
C C50 2 0.1551 0.5004 0.1129 1.0
C C51 2 0.1673 0.8123 0.7248 1.0
C C52 2 0.1728 0.2958 0.1529 1.0
C C53 2 0.1821 0.1556 0.4336 1.0
C C54 2 0.2197 0.0856 0.8071 1.0
C C55 2 0.2251 0.7949 0.8139 1.0
C C56 2 0.2283 0.8749 0.6324 1.0
C C57 2 0.2329 0.7409 0.2413 1.0
C C58 2 0.2601 0.0654 0.9021 1.0
C C59 2 0.2842 0.3002 0.4253 1.0
C C60 2 0.2865 0.4398 0.1319 1.0
C C61 2 0.2931 0.3352 0.1537 1.0
C C62 2 0.2989 0.1994 0.4337 1.0
C C63 2 0.3065 0.1409 0.7249 1.0
C C64 2 0.3427 0.8392 0.8103 1.0
C C65 2 0.3462 0.5253 0.8403 1.0
C C66 2 0.3468 0.9198 0.6267 1.0
C C67 2 0.3559 0.6595 0.5375 1.0
C C68 2 0.3782 0.1000 0.9114 1.0
C C69 2 0.4016 0.4588 0.3832 1.0
C C70 2 0.4032 0.9016 0.7172 1.0
C C71 2 0.4068 0.3500 0.4253 1.0
C C72 2 0.4142 0.4879 0.1262 1.0
C C73 2 0.4148 0.5956 0.0739 1.0
C C74 2 0.4255 0.1715 0.7408 1.0
C C75 2 0.4619 0.5739 0.8299 1.0
C C76 2 0.4645 0.3621 0.9316 1.0
C C77 2 0.4675 0.7102 0.5343 1.0
C C78 2 0.4685 0.0486 0.2924 1.0
C C79 2 0.4817 0.4965 0.6183 1.0
N N80 2 0.0464 0.3541 0.1317 1.0
N N81 2 0.0520 0.2079 0.4248 1.0
N N82 2 0.1590 0.0180 0.2197 1.0
N N83 2 0.3443 0.4212 0.8907 1.0
N N84 2 0.3599 0.5553 0.5789 1.0
N N85 2 0.4634 0.1513 0.8330 1.0
O O86 2 0.1355 0.2969 0.9333 1.0
O O87 2 0.1436 0.4589 0.5695 1.0
O O88 2 0.1668 0.7327 0.9064 1.0
O O89 2 0.1748 0.8936 0.5428 1.0
O O90 2 0.2833 0.8021 0.1493 1.0
O O91 2 0.2925 0.7167 0.3183 1.0
O O92 2 0.4104 0.0804 0.2041 1.0
O O93 2 0.4210 0.9863 0.3727 1.0
]
|
[0.32,0.254,0.25,0.302,0.328,0.419,0.279,0.432,0.577,0.3,0.267,0.224,0.268,0.365,0.242,0.24,0.325,0.27,0.418,0.224,1.0,0.965,0.817,0.6,0.583,0.566,0.433,0.372,0.35,0.303,0.296,0.231,0.216,0.21,0.201,0.194,0.19,0.185,0.163,0.161]
|
COD
|
2223771
|
C28H36CoN10O8
|
data_[Co2H64C56N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1093]
_cell_length_b [21.3690]
_cell_length_c [12.5944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH32C28(N5O4)2]
_chemical_formula_sum '[Co2 H64 C56 N20 O16]'
_cell_volume [1612.5792]
_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 0.5000 0.0000 0.5000 1.0
H H1 4 0.0424 0.5707 0.9989 1.0
H H2 4 0.0434 0.1603 0.3845 1.0
H H3 4 0.0667 0.6161 0.6943 1.0
H H4 4 0.1495 0.1608 0.5730 1.0
H H5 4 0.1550 0.5340 0.8500 1.0
H H6 4 0.1767 0.1075 0.6605 1.0
H H7 4 0.2078 0.6269 0.0011 1.0
H H8 4 0.2345 0.6726 0.7062 1.0
H H9 4 0.2665 0.1880 0.9599 1.0
H H10 4 0.2902 0.6972 0.4425 1.0
H H11 4 0.2905 0.6036 0.3467 1.0
H H12 4 0.4162 0.5784 0.7747 1.0
H H13 4 0.4448 0.6310 0.8630 1.0
H H14 4 0.4526 0.1393 0.9487 1.0
H H15 4 0.4583 0.2065 0.8994 1.0
H H16 4 0.4693 0.7489 0.4351 1.0
C C17 4 0.0661 0.2331 0.7185 1.0
C C18 4 0.0705 0.1358 0.6177 1.0
C C19 4 0.0919 0.1830 0.3305 1.0
C C20 4 0.1106 0.5985 0.9537 1.0
C C21 4 0.1614 0.6429 0.7461 1.0
C C22 4 0.2731 0.1590 0.2896 1.0
C C23 4 0.2840 0.5279 0.1939 1.0
C C24 4 0.3237 0.1924 0.2024 1.0
C C25 4 0.3372 0.6032 0.8196 1.0
C C26 4 0.3941 0.1035 0.3338 1.0
C C27 4 0.3996 0.6178 0.3104 1.0
C C28 4 0.4219 0.1828 0.9583 1.0
C C29 4 0.4347 0.5835 0.2241 1.0
C C30 4 0.4470 0.7043 0.4423 1.0
N N31 4 0.0138 0.7352 0.2023 1.0
N N32 4 0.0250 0.6767 0.8106 1.0
N N33 4 0.2242 0.2462 0.1668 1.0
N N34 4 0.2458 0.5611 0.8925 1.0
N N35 4 0.4899 0.1707 0.1522 1.0
O O36 4 0.0240 0.0581 0.0709 0.5
O O37 4 0.1437 0.5165 0.2499 1.0
O O38 4 0.3027 0.0036 0.6115 1.0
O O39 4 0.3310 0.0177 0.9665 0.5
O O40 4 0.3504 0.0781 0.4171 1.0
]
|
[0.321,0.402,0.188,0.49,0.559,0.092,0.665,0.184,0.331,0.732,0.532,0.821,0.458,0.211,0.653,0.64,0.473,0.919,0.251,0.344,1.0,0.676,0.338,0.298,0.273,0.254,0.232,0.212,0.206,0.201,0.199,0.191,0.19,0.185,0.182,0.167,0.161,0.159,0.156,0.147]
|
COD
|
2226219
|
C26H22AuClNOPS
|
data_[P2H44Au2C52S2N2Cl2O2]
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
Au 2.5400 1.3500 1.0700
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 [10.4236]
_cell_length_b [10.6961]
_cell_length_c [12.7439]
_cell_angle_alpha [72.7240]
_cell_angle_beta [66.1050]
_cell_angle_gamma [72.5300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH22AuC26SNClO]
_chemical_formula_sum '[P2 H44 Au2 C52 S2 N2 Cl2 O2]'
_cell_volume [1213.8280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0553 0.2526 0.3631 1.0
H H1 2 0.0104 0.7750 0.3847 1.0
H H2 2 0.0210 0.3945 0.1462 1.0
H H3 2 0.0651 0.5949 0.0219 1.0
H H4 2 0.1257 0.1725 0.7320 1.0
H H5 2 0.1521 0.9035 0.4857 1.0
H H6 2 0.1580 0.5087 0.5773 1.0
H H7 2 0.1703 0.7286 0.0618 1.0
H H8 2 0.1791 0.4661 0.3594 1.0
H H9 2 0.2286 0.6656 0.2271 1.0
H H10 2 0.2451 0.9050 0.7965 1.0
H H11 2 0.2515 0.3829 0.9044 1.0
H H12 2 0.2528 0.2917 0.8261 1.0
H H13 2 0.3522 0.1829 0.3321 1.0
H H14 2 0.3716 0.1345 0.6517 1.0
H H15 2 0.3855 0.2663 0.8661 1.0
H H16 2 0.3868 0.8607 0.3563 1.0
H H17 2 0.3942 0.4678 0.4488 1.0
H H18 2 0.3967 0.3676 0.0594 1.0
H H19 2 0.4761 0.1460 0.0416 1.0
H H20 2 0.4864 0.1408 0.4497 1.0
H H21 2 0.4919 0.3558 0.6569 1.0
H H22 2 0.4951 0.4566 0.1474 1.0
Au Au23 2 0.1116 0.1055 0.2496 1.0
C C24 2 0.0614 0.4495 0.1642 1.0
C C25 2 0.0890 0.5678 0.0901 1.0
C C26 2 0.0902 0.2070 0.5816 1.0
C C27 2 0.0939 0.4105 0.2678 1.0
C C28 2 0.1311 0.7099 0.5429 1.0
C C29 2 0.1513 0.6478 0.1140 1.0
C C30 2 0.1557 0.2115 0.4603 1.0
C C31 2 0.1562 0.4911 0.2909 1.0
C C32 2 0.1711 0.1769 0.6509 1.0
C C33 2 0.1852 0.6108 0.2118 1.0
C C34 2 0.2001 0.8151 0.4781 1.0
C C35 2 0.2039 0.5805 0.5327 1.0
C C36 2 0.2538 0.0735 0.9841 1.0
C C37 2 0.2819 0.2932 0.8889 1.0
C C38 2 0.3060 0.1834 0.4125 1.0
C C39 2 0.3166 0.8499 0.8266 1.0
C C40 2 0.3169 0.1532 0.6035 1.0
C C41 2 0.3406 0.7893 0.4020 1.0
C C42 2 0.3451 0.5558 0.4566 1.0
C C43 2 0.3677 0.7172 0.8145 1.0
C C44 2 0.3735 0.9002 0.8844 1.0
C C45 2 0.3858 0.1567 0.4825 1.0
C C46 2 0.4121 0.6607 0.3932 1.0
C C47 2 0.4696 0.3132 0.0882 1.0
C C48 2 0.4734 0.6338 0.8588 1.0
C C49 2 0.4820 0.8191 0.9234 1.0
S S50 2 0.1802 0.9693 0.1192 1.0
N N51 2 0.3288 0.0379 0.8895 1.0
Cl Cl52 2 0.2968 0.6554 0.7435 1.0
O O53 2 0.2184 0.2044 0.9903 1.0
]
|
[0.199,0.255,0.242,0.499,0.433,0.3,0.497,0.326,0.594,0.389,0.338,0.272,0.402,0.414,0.519,0.422,0.441,0.222,0.231,0.444,1.0,0.886,0.742,0.733,0.717,0.685,0.656,0.621,0.601,0.591,0.584,0.577,0.573,0.569,0.562,0.534,0.533,0.524,0.519,0.51]
|
COD
|
2220711
|
C20H15ClN2OS
|
data_[H30C40S2N4Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1960]
_cell_length_b [10.3570]
_cell_length_c [11.6990]
_cell_angle_alpha [72.5650]
_cell_angle_beta [70.4950]
_cell_angle_gamma [71.3030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C20SN2ClO]
_chemical_formula_sum '[H30 C40 S2 N4 Cl2 O2]'
_cell_volume [865.8173]
_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 0.0227 0.0795 0.5418 1.0
H H1 2 0.0697 0.4350 0.9237 1.0
H H2 2 0.0893 0.7075 0.3977 1.0
H H3 2 0.0918 0.1173 0.9083 1.0
H H4 2 0.1235 0.4517 0.5647 1.0
H H5 2 0.1565 0.8831 0.6691 1.0
H H6 2 0.1930 0.9025 0.8506 1.0
H H7 2 0.2397 0.2501 0.0731 1.0
H H8 2 0.2869 0.5575 0.8651 1.0
H H9 2 0.3074 0.0213 0.0557 1.0
H H10 2 0.3416 0.5757 0.5048 1.0
H H11 2 0.3640 0.4300 0.0780 1.0
H H12 2 0.3953 0.1180 0.3917 1.0
H H13 2 0.4245 0.6280 0.6553 1.0
H H14 2 0.4264 0.8396 0.2021 1.0
C C15 2 0.0059 0.7766 0.2405 1.0
C C16 2 0.0294 0.7869 0.3478 1.0
C C17 2 0.0344 0.0868 0.6175 1.0
C C18 2 0.0738 0.4357 0.7491 1.0
C C19 2 0.0764 0.1092 0.8339 1.0
C C20 2 0.1154 0.9709 0.6921 1.0
C C21 2 0.1246 0.4648 0.8382 1.0
C C22 2 0.1364 0.9825 0.7994 1.0
C C23 2 0.1559 0.4746 0.6256 1.0
C C24 2 0.2248 0.5945 0.1413 1.0
C C25 2 0.2535 0.5364 0.8037 1.0
C C26 2 0.2666 0.3508 0.2519 1.0
C C27 2 0.2857 0.5470 0.5903 1.0
C C28 2 0.2864 0.1766 0.1339 1.0
C C29 2 0.3130 0.2074 0.2337 1.0
C C30 2 0.3273 0.0413 0.1234 1.0
C C31 2 0.3350 0.5781 0.6796 1.0
C C32 2 0.3799 0.0992 0.3218 1.0
C C33 2 0.3970 0.9337 0.2097 1.0
C C34 2 0.4235 0.9652 0.3077 1.0
S S35 2 0.3600 0.6969 0.0528 1.0
N N36 2 0.0613 0.6406 0.2112 1.0
N N37 2 0.2744 0.4535 0.1434 1.0
Cl Cl38 2 0.4876 0.1706 0.5845 1.0
O O39 2 0.2248 0.3782 0.3535 1.0
]
|
[0.304,0.302,0.244,0.195,0.307,0.468,0.289,0.315,0.502,0.242,0.331,0.184,0.259,0.443,0.523,0.369,0.375,0.455,0.615,0.385,1.0,0.666,0.573,0.456,0.307,0.303,0.296,0.295,0.272,0.265,0.262,0.261,0.254,0.251,0.191,0.185,0.184,0.177,0.166,0.165]
|
COD
|
2020255
|
C18H17NO5
|
data_[H68C72N4O20]
loop_
_atom_type_symbol
_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 [7.5480]
_cell_length_b [13.0660]
_cell_length_c [15.8150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C18NO5]
_chemical_formula_sum '[H68 C72 N4 O20]'
_cell_volume [1559.7096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0021 0.1703 0.7683 1.0
H H1 4 0.0225 0.6556 0.4626 1.0
H H2 4 0.0243 0.3821 0.3382 1.0
H H3 4 0.0367 0.7013 0.1694 1.0
H H4 4 0.0416 0.7665 0.6762 1.0
H H5 4 0.0606 0.0969 0.3459 1.0
H H6 4 0.0662 0.4206 0.1578 1.0
H H7 4 0.0737 0.9679 0.5599 1.0
H H8 4 0.1083 0.4915 0.3312 1.0
H H9 4 0.1088 0.1640 0.2670 1.0
H H10 4 0.1186 0.1158 0.6394 1.0
H H11 4 0.1627 0.2919 0.0680 1.0
H H12 4 0.2044 0.3562 0.8974 1.0
H H13 4 0.2107 0.9101 0.2806 1.0
H H14 4 0.2156 0.9157 0.5017 1.0
H H15 4 0.2240 0.0157 0.0778 1.0
H H16 4 0.2285 0.3941 0.3233 1.0
C C17 4 0.0064 0.8647 0.3534 1.0
C C18 4 0.0355 0.4064 0.7116 1.0
C C19 4 0.0448 0.2371 0.7854 1.0
C C20 4 0.0508 0.2881 0.0925 1.0
C C21 4 0.0587 0.7061 0.4250 1.0
C C22 4 0.0731 0.4450 0.6203 1.0
C C23 4 0.0739 0.1656 0.3254 1.0
C C24 4 0.1019 0.2697 0.6276 1.0
C C25 4 0.1118 0.3527 0.5726 1.0
C C26 4 0.1247 0.1704 0.6018 1.0
C C27 4 0.1267 0.4228 0.3509 1.0
C C28 4 0.1429 0.3377 0.4859 1.0
C C29 4 0.1579 0.1559 0.5150 1.0
C C30 4 0.1639 0.2372 0.4568 1.0
C C31 4 0.1721 0.8579 0.3160 1.0
C C32 4 0.1883 0.9756 0.5344 1.0
C C33 4 0.2196 0.2253 0.8307 1.0
C C34 4 0.2229 0.6996 0.3861 1.0
N N35 4 0.0620 0.3028 0.7108 1.0
O O36 4 0.0084 0.9583 0.7284 1.0
O O37 4 0.0685 0.5345 0.6017 1.0
O O38 4 0.1547 0.4239 0.4390 1.0
O O39 4 0.1879 0.0633 0.4805 1.0
O O40 4 0.2067 0.2173 0.3739 1.0
]
|
[0.269,0.273,0.29,0.416,0.15,0.339,0.097,0.199,0.228,0.404,0.337,0.337,0.463,0.18,0.235,0.235,0.292,0.292,0.545,0.545,1.0,0.658,0.291,0.222,0.218,0.195,0.179,0.157,0.144,0.138,0.132,0.13,0.126,0.125,0.12,0.12,0.118,0.117,0.1,0.099]
|
COD
|
2233643
|
C7H6OS
|
data_[H24C28S4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6133]
_cell_length_b [7.4894]
_cell_length_c [13.3213]
_cell_angle_alpha [83.2470]
_cell_angle_beta [86.0970]
_cell_angle_gamma [71.3630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7SO]
_chemical_formula_sum '[H24 C28 S4 O4]'
_cell_volume [620.5375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0024 0.1568 0.3937 1.0
H H1 2 0.0149 0.0345 0.6442 1.0
H H2 2 0.0213 0.4668 0.6078 1.0
H H3 2 0.0345 0.1774 0.8064 1.0
H H4 2 0.0453 0.3705 0.8447 1.0
H H5 2 0.0840 0.7426 0.8426 1.0
H H6 2 0.1814 0.2782 0.0266 1.0
H H7 2 0.2128 0.6363 0.0381 1.0
H H8 2 0.2169 0.8330 0.0733 1.0
H H9 2 0.2877 0.7960 0.4339 1.0
H H10 2 0.2969 0.3535 0.4852 1.0
H H11 2 0.3004 0.9854 0.4749 1.0
C C12 2 0.0509 0.6935 0.1779 1.0
C C13 2 0.0655 0.2020 0.1654 1.0
C C14 2 0.0802 0.0432 0.3591 1.0
C C15 2 0.1205 0.5127 0.3657 1.0
C C16 2 0.1598 0.0976 0.2551 1.0
C C17 2 0.1731 0.5819 0.2675 1.0
C C18 2 0.2153 0.2131 0.0920 1.0
C C19 2 0.2275 0.7001 0.0969 1.0
C C20 2 0.2881 0.9273 0.4135 1.0
C C21 2 0.3006 0.4119 0.4181 1.0
C C22 2 0.3776 0.0332 0.2462 1.0
C C23 2 0.3887 0.5338 0.2483 1.0
C C24 2 0.4419 0.5985 0.1456 1.0
C C25 2 0.4739 0.9275 0.3396 1.0
S S26 2 0.4672 0.5975 0.6502 1.0
S S27 2 0.4733 0.0970 0.1292 1.0
O O28 2 0.3365 0.1458 0.6424 1.0
O O29 2 0.3814 0.4238 0.8946 1.0
]
|
[0.297,0.304,0.596,0.299,0.275,0.332,0.548,0.433,0.276,0.571,0.283,0.415,0.33,0.506,0.881,0.639,0.552,0.441,0.493,0.335,1.0,0.643,0.344,0.337,0.238,0.222,0.22,0.217,0.208,0.182,0.175,0.153,0.149,0.147,0.128,0.124,0.118,0.113,0.108,0.106]
|
COD
|
2216778
|
C10H8FNO2
|
data_[H32C40N4O8F4]
loop_
_atom_type_symbol
_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 [Pca2_1]
_cell_length_a [11.0620]
_cell_length_b [10.2689]
_cell_length_c [8.0586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H8C10NO2F]
_chemical_formula_sum '[H32 C40 N4 O8 F4]'
_cell_volume [915.4132]
_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 0.0096 0.0756 0.3972 1.0
H H1 4 0.0292 0.4577 0.6449 1.0
H H2 4 0.0591 0.9412 0.7272 1.0
H H3 4 0.1253 0.6661 0.0357 1.0
H H4 4 0.1636 0.8986 0.0213 1.0
H H5 4 0.2258 0.5715 0.3814 1.0
H H6 4 0.2278 0.3503 0.3321 1.0
H H7 4 0.2326 0.9240 0.8532 1.0
C C8 4 0.0255 0.1146 0.8419 1.0
C C9 4 0.0315 0.3725 0.0537 1.0
C C10 4 0.0316 0.5036 0.0824 1.0
C C11 4 0.0532 0.9729 0.8403 1.0
C C12 4 0.1200 0.3133 0.9596 1.0
C C13 4 0.1236 0.5768 0.0169 1.0
C C14 4 0.1715 0.9577 0.9281 1.0
C C15 4 0.2046 0.0911 0.9864 1.0
C C16 4 0.2113 0.3884 0.8953 1.0
C C17 4 0.2124 0.5205 0.9247 1.0
N N18 4 0.1156 0.1763 0.9328 1.0
O O19 4 0.0583 0.8283 0.2795 1.0
O O20 4 0.2083 0.1239 0.5658 1.0
F F21 4 0.0567 0.7028 0.6176 1.0
]
|
[0.178,0.261,0.319,0.366,0.179,0.304,0.202,0.29,0.245,0.155,0.418,0.506,0.61,0.515,0.237,0.472,0.383,0.262,0.439,0.593,1.0,0.863,0.667,0.41,0.347,0.307,0.283,0.215,0.171,0.157,0.157,0.151,0.135,0.131,0.127,0.119,0.115,0.111,0.101,0.1]
|
COD
|
2015667
|
C10H10ClCuN3O4
|
data_[Cu4H40C40N12Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8944]
_cell_length_b [10.6760]
_cell_length_c [13.0749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C10N3ClO4]
_chemical_formula_sum '[Cu4 H40 C40 N12 Cl4 O16]'
_cell_volume [1229.9226]
_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 0.2058 0.7330 0.8124 1.0
H H1 4 0.0466 0.5220 0.8046 1.0
H H2 4 0.0703 0.5950 0.8975 1.0
H H3 4 0.1240 0.5245 0.6199 1.0
H H4 4 0.1636 0.2069 0.7913 1.0
H H5 4 0.2490 0.1324 0.0938 1.0
H H6 4 0.2536 0.1389 0.4458 1.0
H H7 4 0.3353 0.0740 0.7952 1.0
H H8 4 0.3592 0.5106 0.0925 1.0
H H9 4 0.4084 0.5994 0.5487 1.0
H H10 4 0.4894 0.6507 0.2606 1.0
C C11 4 0.2288 0.5172 0.6779 1.0
C C12 4 0.2672 0.2153 0.8538 1.0
C C13 4 0.3027 0.0773 0.1616 1.0
C C14 4 0.3208 0.1927 0.4458 1.0
C C15 4 0.3691 0.1364 0.8558 1.0
C C16 4 0.4551 0.5884 0.8594 1.0
C C17 4 0.4584 0.0879 0.2483 1.0
C C18 4 0.4639 0.5045 0.1515 1.0
C C19 4 0.4758 0.1821 0.5376 1.0
C C20 4 0.4772 0.6521 0.5499 1.0
N N21 4 0.0444 0.6872 0.0699 1.0
N N22 4 0.3023 0.5985 0.7739 1.0
N N23 4 0.4241 0.7406 0.4603 1.0
Cl Cl24 4 0.1095 0.6148 0.3662 1.0
O O25 4 0.0185 0.7354 0.6303 1.0
O O26 4 0.0597 0.1604 0.5399 1.0
O O27 4 0.1084 0.5721 0.8620 1.0
O O28 4 0.1738 0.6420 0.1251 1.0
]
|
[0.484,0.422,0.252,0.189,0.366,0.51,0.317,0.591,0.646,0.43,0.298,0.131,0.376,0.176,0.366,0.542,0.682,0.299,0.265,0.51,1.0,0.9,0.898,0.794,0.782,0.768,0.738,0.736,0.727,0.711,0.704,0.653,0.64,0.636,0.635,0.632,0.628,0.626,0.617,0.598]
|
COD
|
2222035
|
C12H15ClN2O
|
data_[H60C48N8Cl4O4]
loop_
_atom_type_symbol
_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 [9.4423]
_cell_length_b [8.5629]
_cell_length_c [14.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C12N2ClO]
_chemical_formula_sum '[H60 C48 N8 Cl4 O4]'
_cell_volume [1149.9634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0004 0.0664 0.9113 1.0
H H1 4 0.0013 0.1714 0.6416 1.0
H H2 4 0.1039 0.5961 0.0179 1.0
H H3 4 0.1069 0.1854 0.7989 1.0
H H4 4 0.1737 0.7419 0.9785 1.0
H H5 4 0.1826 0.1650 0.4863 1.0
H H6 4 0.2185 0.0627 0.1354 1.0
H H7 4 0.2305 0.6158 0.2734 1.0
H H8 4 0.2675 0.7128 0.1403 1.0
H H9 4 0.3092 0.1857 0.4317 1.0
H H10 4 0.3276 0.0739 0.2918 1.0
H H11 4 0.3872 0.2231 0.5965 1.0
H H12 4 0.3876 0.6823 0.2831 1.0
H H13 4 0.3916 0.6975 0.0830 1.0
H H14 4 0.4758 0.0921 0.5575 1.0
C C15 4 0.0201 0.1321 0.7806 1.0
C C16 4 0.0435 0.5620 0.6519 1.0
C C17 4 0.0435 0.6242 0.8140 1.0
C C18 4 0.1744 0.0154 0.1802 1.0
C C19 4 0.1745 0.5459 0.8430 1.0
C C20 4 0.1933 0.6384 0.0050 1.0
C C21 4 0.2395 0.0228 0.2741 1.0
C C22 4 0.2729 0.1205 0.4766 1.0
C C23 4 0.3045 0.6486 0.0953 1.0
C C24 4 0.3321 0.5897 0.2913 1.0
C C25 4 0.3680 0.0398 0.7277 1.0
C C26 4 0.3811 0.1194 0.5690 1.0
N N27 4 0.2468 0.5381 0.9381 1.0
N N28 4 0.3391 0.0075 0.6350 1.0
Cl Cl29 4 0.3714 0.5326 0.4107 1.0
O O30 4 0.4182 0.1657 0.7596 1.0
]
|
[0.92,0.555,0.527,0.375,0.543,0.594,0.644,0.49,0.539,0.612,0.342,0.362,0.969,0.269,0.59,0.721,0.315,0.403,0.3,0.749,1.0,0.933,0.925,0.903,0.885,0.752,0.739,0.697,0.672,0.67,0.632,0.627,0.605,0.601,0.552,0.544,0.539,0.518,0.513,0.498]
|
COD
|
2219780
|
C22H16N4O4S
|
data_[H64C88S4N16O16]
loop_
_atom_type_symbol
_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 [7.3802]
_cell_length_b [26.6996]
_cell_length_c [10.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C22S(NO)4]
_chemical_formula_sum '[H64 C88 S4 N16 O16]'
_cell_volume [2013.3097]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0059 0.7001 0.0470 1.0
H H1 4 0.0225 0.5718 0.1090 1.0
H H2 4 0.0991 0.6234 0.1723 1.0
H H3 4 0.1058 0.1060 0.3328 1.0
H H4 4 0.1154 0.2387 0.6526 1.0
H H5 4 0.1522 0.5658 0.4314 1.0
H H6 4 0.1757 0.6243 0.7272 1.0
H H7 4 0.2027 0.0077 0.8331 1.0
H H8 4 0.2027 0.0693 0.6092 1.0
H H9 4 0.2896 0.0405 0.1699 1.0
H H10 4 0.3245 0.1071 0.8097 1.0
H H11 4 0.3806 0.6282 0.4761 1.0
H H12 4 0.4209 0.1629 0.3660 1.0
H H13 4 0.4623 0.2246 0.1762 1.0
H H14 4 0.4632 0.5828 0.0899 1.0
H H15 4 0.4794 0.0197 0.7823 1.0
C C16 4 0.0110 0.1057 0.3783 1.0
C C17 4 0.0619 0.1813 0.5246 1.0
C C18 4 0.0875 0.1309 0.5092 1.0
C C19 4 0.1349 0.2046 0.6443 1.0
C C20 4 0.1858 0.1036 0.6175 1.0
C C21 4 0.2370 0.1773 0.7520 1.0
C C22 4 0.2547 0.6325 0.8095 1.0
C C23 4 0.2596 0.1262 0.7379 1.0
C C24 4 0.2648 0.5611 0.4103 1.0
C C25 4 0.2951 0.5171 0.3520 1.0
C C26 4 0.3109 0.5969 0.9047 1.0
C C27 4 0.3176 0.6808 0.8382 1.0
C C28 4 0.3241 0.2027 0.8770 1.0
C C29 4 0.3385 0.1866 0.0066 1.0
C C30 4 0.4017 0.5983 0.4378 1.0
C C31 4 0.4027 0.0459 0.1500 1.0
C C32 4 0.4290 0.6076 0.0262 1.0
C C33 4 0.4319 0.0907 0.0919 1.0
C C34 4 0.4325 0.2237 0.0854 1.0
C C35 4 0.4434 0.6933 0.9595 1.0
C C36 4 0.4599 0.5100 0.3221 1.0
C C37 4 0.4963 0.6555 0.0524 1.0
S S38 4 0.2430 0.1339 0.0595 1.0
N N39 4 0.2309 0.7179 0.7369 1.0
N N40 4 0.2398 0.5457 0.8755 1.0
N N41 4 0.4052 0.2468 0.8784 1.0
N N42 4 0.4753 0.2407 0.5083 1.0
O O43 4 0.1489 0.5362 0.7638 1.0
O O44 4 0.1912 0.7041 0.6238 1.0
O O45 4 0.1975 0.7407 0.2725 1.0
O O46 4 0.2744 0.5157 0.9636 1.0
]
|
[0.293,0.29,0.3,0.35,0.344,0.554,0.3,0.28,0.139,0.157,0.222,0.206,0.766,0.647,0.392,0.279,0.906,0.397,0.366,0.162,1.0,0.961,0.607,0.554,0.536,0.483,0.421,0.415,0.395,0.376,0.287,0.234,0.227,0.223,0.216,0.209,0.196,0.195,0.19,0.19]
|
COD
|
2223180
|
C18H17N3O4
|
data_[H136C144N24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9800]
_cell_length_b [15.0470]
_cell_length_c [17.9320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C18N3O4]
_chemical_formula_sum '[H136 C144 N24 O32]'
_cell_volume [3162.5419]
_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 0.0003 0.4686 0.8964 1.0
H H1 8 0.0067 0.1013 0.3866 1.0
H H2 8 0.0219 0.1844 0.6311 1.0
H H3 8 0.0652 0.1341 0.9363 1.0
H H4 8 0.0780 0.0626 0.8163 1.0
H H5 8 0.0781 0.3356 0.4925 1.0
H H6 8 0.0841 0.4790 0.2989 1.0
H H7 8 0.0902 0.3038 0.8863 1.0
H H8 8 0.0976 0.3227 0.2440 1.0
H H9 8 0.1084 0.4551 0.0198 1.0
H H10 8 0.1114 0.0359 0.5539 1.0
H H11 8 0.1258 0.1710 0.2554 1.0
H H12 8 0.1607 0.1906 0.4761 1.0
H H13 8 0.1735 0.3051 0.3272 1.0
H H14 8 0.1785 0.2527 0.9526 1.0
H H15 8 0.1987 0.0080 0.9549 1.0
H H16 8 0.2354 0.1404 0.1581 1.0
C C17 8 0.0001 0.1605 0.4036 1.0
C C18 8 0.0402 0.2889 0.4617 1.0
C C19 8 0.0588 0.1676 0.8881 1.0
C C20 8 0.0790 0.4836 0.9068 1.0
C C21 8 0.0859 0.2100 0.4534 1.0
C C22 8 0.0911 0.2130 0.1148 1.0
C C23 8 0.1293 0.4863 0.3487 1.0
C C24 8 0.1352 0.2487 0.8993 1.0
C C25 8 0.1431 0.4752 0.9798 1.0
C C26 8 0.1734 0.3027 0.2720 1.0
C C27 8 0.1846 0.1591 0.8061 1.0
C C28 8 0.1910 0.0237 0.5641 1.0
C C29 8 0.1933 0.2074 0.2496 1.0
C C30 8 0.1970 0.0588 0.7016 1.0
C C31 8 0.2065 0.2011 0.1667 1.0
C C32 8 0.2356 0.1350 0.7454 1.0
C C33 8 0.2425 0.0037 0.0054 1.0
C C34 8 0.2452 0.4665 0.3623 1.0
N N35 8 0.1026 0.1160 0.8317 1.0
N N36 8 0.2018 0.3298 0.6971 1.0
N N37 8 0.2107 0.2341 0.8474 1.0
O O38 8 0.0689 0.2937 0.0800 1.0
O O39 8 0.1157 0.0099 0.7114 1.0
O O40 8 0.1210 0.3543 0.7230 1.0
O O41 8 0.2016 0.3319 0.6307 1.0
]
|
[0.403,0.666,0.257,0.433,0.286,0.312,0.213,0.411,0.473,0.469,0.38,0.442,0.38,0.466,0.339,0.345,0.284,0.433,0.224,0.53,1.0,0.925,0.792,0.549,0.541,0.491,0.487,0.463,0.39,0.385,0.384,0.345,0.337,0.337,0.335,0.312,0.304,0.304,0.293,0.289]
|
COD
|
2215041
|
C17H23N5O8
|
data_[H46C34N10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5950]
_cell_length_b [9.6880]
_cell_length_c [16.3010]
_cell_angle_alpha [72.7200]
_cell_angle_beta [89.6800]
_cell_angle_gamma [83.8200]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H23C17N5O8]
_chemical_formula_sum '[H46 C34 N10 O16]'
_cell_volume [988.3388]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0008 0.3949 0.2527 1.0
H H1 1 0.0497 0.0378 0.6608 1.0
H H2 1 0.0698 0.1624 0.8136 1.0
H H3 1 0.0954 0.7361 0.3226 1.0
H H4 1 0.1079 0.7564 0.2237 1.0
H H5 1 0.1211 0.8896 0.2587 1.0
H H6 1 0.1374 0.1010 0.0802 1.0
H H7 1 0.1380 0.5760 0.0160 1.0
H H8 1 0.1430 0.3390 0.9000 1.0
H H9 1 0.2131 0.2349 0.4165 1.0
H H10 1 0.2212 0.1261 0.9873 1.0
H H11 1 0.2240 0.4921 0.4493 1.0
H H12 1 0.2301 0.0678 0.4272 1.0
H H13 1 0.2361 0.7093 0.6380 1.0
H H14 1 0.2943 0.3919 0.5415 1.0
H H15 1 0.3055 0.1752 0.3433 1.0
H H16 1 0.3111 0.5594 0.5163 1.0
H H17 1 0.3563 0.7205 0.1183 1.0
H H18 1 0.3710 0.1101 0.0647 1.0
H H19 1 0.3853 0.4477 0.6992 1.0
H H20 1 0.4267 0.7556 0.4022 1.0
H H21 1 0.4431 0.9072 0.3345 1.0
H H22 1 0.4681 0.4908 0.2098 1.0
H H23 1 0.5300 0.9800 0.7330 1.0
H H24 1 0.5388 0.4077 0.7780 1.0
H H25 1 0.5800 0.1820 0.8550 1.0
H H26 1 0.6209 0.4345 0.6847 1.0
H H27 1 0.6222 0.7819 0.3471 1.0
H H28 1 0.6381 0.0460 0.1941 1.0
H H29 1 0.6539 0.1898 0.1194 1.0
H H30 1 0.6671 0.3556 0.9329 1.0
H H31 1 0.6718 0.4663 0.0554 1.0
H H32 1 0.6864 0.7144 0.5468 1.0
H H33 1 0.6963 0.9310 0.6104 1.0
H H34 1 0.7105 0.8243 0.0857 1.0
H H35 1 0.7369 0.2105 0.9797 1.0
H H36 1 0.7619 0.4138 0.5584 1.0
H H37 1 0.7785 0.0679 0.5465 1.0
H H38 1 0.7951 0.5973 0.2739 1.0
H H39 1 0.8273 0.3479 0.3186 1.0
H H40 1 0.8348 0.0646 0.1392 1.0
H H41 1 0.8485 0.6411 0.6797 1.0
H H42 1 0.8831 0.3913 0.4795 1.0
H H43 1 0.8852 0.9166 0.4564 1.0
H H44 1 0.9452 0.2723 0.8414 1.0
H H45 1 0.9586 0.3021 0.5732 1.0
C C46 1 0.0215 0.5106 0.5404 1.0
C C47 1 0.0581 0.9593 0.7106 1.0
C C48 1 0.0782 0.8324 0.8417 1.0
C C49 1 0.0864 0.7348 0.7941 1.0
C C50 1 0.0976 0.7588 0.6352 1.0
C C51 1 0.0982 0.7765 0.9338 1.0
C C52 1 0.1310 0.5385 0.9062 1.0
C C53 1 0.1567 0.7868 0.2703 1.0
C C54 1 0.2035 0.3085 0.0258 1.0
C C55 1 0.2314 0.4863 0.5091 1.0
C C56 1 0.2362 0.1468 0.0408 1.0
C C57 1 0.2941 0.1552 0.4044 1.0
C C58 1 0.3801 0.7531 0.2793 1.0
C C59 1 0.4768 0.8041 0.3469 1.0
C C60 1 0.4813 0.7141 0.1521 1.0
C C61 1 0.5009 0.1363 0.4447 1.0
C C62 1 0.5137 0.2358 0.7312 1.0
C C63 1 0.5148 0.3962 0.7225 1.0
C C64 1 0.5225 0.5712 0.2242 1.0
C C65 1 0.5635 0.7744 0.7943 1.0
C C66 1 0.5637 0.9965 0.8396 1.0
C C67 1 0.5969 0.7023 0.8842 1.0
C C68 1 0.6092 0.7851 0.9397 1.0
C C69 1 0.6499 0.5519 0.0101 1.0
C C70 1 0.6706 0.7256 0.0993 1.0
C C71 1 0.7234 0.9774 0.5506 1.0
C C72 1 0.7288 0.1140 0.1641 1.0
C C73 1 0.7534 0.5496 0.2324 1.0
C C74 1 0.8204 0.1780 0.2249 1.0
C C75 1 0.8328 0.7242 0.5448 1.0
C C76 1 0.8544 0.3959 0.2589 1.0
C C77 1 0.8765 0.8797 0.5190 1.0
C C78 1 0.8951 0.3942 0.5376 1.0
C C79 1 0.9433 0.6523 0.6323 1.0
N N80 1 0.0603 0.9738 0.7872 1.0
N N81 1 0.0694 0.8164 0.7097 1.0
N N82 1 0.1113 0.5873 0.8226 1.0
N N83 1 0.1225 0.6227 0.9599 1.0
N N84 1 0.1636 0.3876 0.9412 1.0
N N85 1 0.5468 0.1468 0.8130 1.0
N N86 1 0.5489 0.9264 0.7783 1.0
N N87 1 0.5925 0.9319 0.9217 1.0
N N88 1 0.6223 0.5549 0.9301 1.0
N N89 1 0.6430 0.6879 0.0203 1.0
O O90 1 0.0358 0.5154 0.6279 1.0
O O91 1 0.0482 0.2583 0.8105 1.0
O O92 1 0.0717 0.8759 0.5590 1.0
O O93 1 0.1000 0.8424 0.9872 1.0
O O94 1 0.2148 0.3671 0.0822 1.0
O O95 1 0.4292 0.5984 0.2968 1.0
O O96 1 0.4720 0.8171 0.1994 1.0
O O97 1 0.4858 0.1924 0.6696 1.0
O O98 1 0.5395 0.0066 0.5013 1.0
O O99 1 0.5481 0.7239 0.7342 1.0
O O100 1 0.6148 0.2225 0.4326 1.0
O O101 1 0.6997 0.2679 0.9295 1.0
O O102 1 0.7718 0.3217 0.2039 1.0
O O103 1 0.8251 0.6254 0.1493 1.0
O O104 1 0.9266 0.1129 0.2856 1.0
O O105 1 0.9377 0.6514 0.4896 1.0
]
|
[0.307,0.302,0.325,0.176,0.199,0.309,0.232,0.195,0.215,0.188,0.107,0.297,0.344,0.254,0.205,0.502,0.459,0.199,0.621,0.364,1.0,0.428,0.374,0.31,0.257,0.202,0.197,0.175,0.165,0.151,0.147,0.143,0.142,0.134,0.132,0.128,0.124,0.122,0.113,0.113]
|
COD
|
2220561
|
C12H11NO4
|
data_[H44C48N4O16]
loop_
_atom_type_symbol
_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 [16.0634]
_cell_length_b [5.2470]
_cell_length_c [14.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C12NO4]
_chemical_formula_sum '[H44 C48 N4 O16]'
_cell_volume [1152.1770]
_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 0.0322 0.1913 0.8211 1.0
H H1 4 0.0808 0.2080 0.7492 1.0
H H2 4 0.0831 0.6226 0.1004 1.0
H H3 4 0.1132 0.1177 0.3423 1.0
H H4 4 0.1146 0.5971 0.6333 1.0
H H5 4 0.1865 0.6955 0.1380 1.0
H H6 4 0.2494 0.0746 0.1163 1.0
H H7 4 0.2871 0.2142 0.4066 1.0
H H8 4 0.3524 0.0957 0.6919 1.0
H H9 4 0.4478 0.7299 0.1923 1.0
H H10 4 0.4621 0.6574 0.5496 1.0
C C11 4 0.0895 0.2175 0.8165 1.0
C C12 4 0.1120 0.6808 0.5006 1.0
C C13 4 0.1252 0.7457 0.6020 1.0
C C14 4 0.1551 0.0176 0.8737 1.0
C C15 4 0.1758 0.5058 0.4812 1.0
C C16 4 0.2427 0.1179 0.0535 1.0
C C17 4 0.3072 0.1886 0.5490 1.0
C C18 4 0.3180 0.1238 0.4642 1.0
C C19 4 0.3576 0.0531 0.6342 1.0
C C20 4 0.3741 0.5732 0.9660 1.0
C C21 4 0.4149 0.6425 0.1345 1.0
C C22 4 0.4239 0.7098 0.0501 1.0
N N23 4 0.3806 0.6449 0.8740 1.0
O O24 4 0.0474 0.7360 0.9307 1.0
O O25 4 0.1911 0.6251 0.3370 1.0
O O26 4 0.3455 0.5057 0.8033 1.0
O O27 4 0.4208 0.6594 0.3721 1.0
]
|
[0.611,0.586,0.594,0.929,0.134,0.221,0.33,0.803,0.81,0.594,0.362,0.422,0.27,0.221,0.407,0.868,0.633,0.398,0.421,0.231,1.0,0.848,0.778,0.642,0.61,0.47,0.442,0.421,0.404,0.401,0.293,0.287,0.27,0.234,0.196,0.19,0.177,0.173,0.17,0.146]
|
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