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
|
2021129
|
C16H22N6O4S
|
data_[H88C64S4N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8498]
_cell_length_b [17.2238]
_cell_length_c [11.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C16S(N3O2)2]
_chemical_formula_sum '[H88 C64 S4 N24 O16]'
_cell_volume [1921.9452]
_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 0.0238 0.0810 0.4698 1.0
H H1 4 0.0295 0.5552 0.8044 1.0
H H2 4 0.0468 0.1816 0.6607 1.0
H H3 4 0.0505 0.6441 0.1414 1.0
H H4 4 0.0664 0.2272 0.1935 1.0
H H5 4 0.0980 0.5553 0.1650 1.0
H H6 4 0.1223 0.1956 0.9951 1.0
H H7 4 0.1334 0.7476 0.4995 1.0
H H8 4 0.1355 0.0371 0.0752 1.0
H H9 4 0.1362 0.5167 0.4716 1.0
H H10 4 0.1655 0.5398 0.9341 1.0
H H11 4 0.1728 0.7126 0.3899 1.0
H H12 4 0.1742 0.5525 0.7985 1.0
H H13 4 0.1921 0.6967 0.9230 1.0
H H14 4 0.3031 0.6928 0.1956 1.0
H H15 4 0.3172 0.2166 0.6302 1.0
H H16 4 0.3344 0.1135 0.8433 1.0
H H17 4 0.3469 0.6143 0.3773 1.0
H H18 4 0.4082 0.0824 0.4693 1.0
H H19 4 0.4337 0.1508 0.3872 1.0
H H20 4 0.4630 0.6386 0.9634 1.0
H H21 4 0.4692 0.7231 0.6915 1.0
C C22 4 0.0077 0.2272 0.6856 1.0
C C23 4 0.0197 0.5901 0.1242 1.0
C C24 4 0.1195 0.5305 0.8402 1.0
C C25 4 0.1213 0.2046 0.9123 1.0
C C26 4 0.1351 0.7422 0.9155 1.0
C C27 4 0.3114 0.5015 0.6135 1.0
C C28 4 0.3567 0.2034 0.0188 1.0
C C29 4 0.3850 0.2492 0.1281 1.0
C C30 4 0.3895 0.6953 0.2684 1.0
C C31 4 0.4152 0.6486 0.3766 1.0
C C32 4 0.4209 0.0256 0.7349 1.0
C C33 4 0.4585 0.1527 0.0164 1.0
C C34 4 0.4779 0.1122 0.4557 1.0
C C35 4 0.4881 0.7453 0.2657 1.0
C C36 4 0.4917 0.0613 0.8618 1.0
C C37 4 0.4959 0.0250 0.3023 1.0
S S38 4 0.1001 0.0717 0.3100 1.0
N N39 4 0.1795 0.0104 0.0422 1.0
N N40 4 0.2336 0.2083 0.9044 1.0
N N41 4 0.2900 0.0343 0.6491 1.0
N N42 4 0.3663 0.0367 0.2310 1.0
N N43 4 0.3764 0.5487 0.5640 1.0
N N44 4 0.4189 0.1089 0.9014 1.0
O O45 4 0.0006 0.2127 0.8091 1.0
O O46 4 0.0204 0.0799 0.1636 1.0
O O47 4 0.2144 0.0795 0.6810 1.0
O O48 4 0.4408 0.5600 0.0829 1.0
]
|
[0.37,0.36,0.231,0.201,0.286,0.387,0.296,0.773,0.374,0.324,0.468,0.593,0.361,0.326,0.526,0.492,0.466,0.478,0.268,0.264,1.0,0.718,0.665,0.648,0.488,0.424,0.37,0.369,0.366,0.317,0.302,0.28,0.274,0.221,0.213,0.213,0.212,0.195,0.193,0.189]
|
COD
|
2016059
|
C100H123N7O18
|
data_[H43C60N7O8]
loop_
_atom_type_symbol
_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 [7.6005]
_cell_length_b [15.6609]
_cell_length_c [18.6149]
_cell_angle_alpha [77.7180]
_cell_angle_beta [89.6300]
_cell_angle_gamma [78.8050]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H43C60N7O8]
_chemical_formula_sum '[H43 C60 N7 O8]'
_cell_volume [2122.4315]
_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 0.0218 0.2081 0.6589 1.0
H H1 1 0.0295 0.1980 0.0873 1.0
H H2 1 0.0303 0.9983 0.3041 1.0
H H3 1 0.0612 0.9511 0.9579 1.0
H H4 1 0.1192 0.6456 0.6938 1.0
H H5 1 0.1556 0.1862 0.9739 1.0
H H6 1 0.1784 0.1610 0.7818 1.0
H H7 1 0.2007 0.4821 0.6470 1.0
H H8 1 0.2168 0.6957 0.8791 1.0
H H9 1 0.2341 0.2249 0.5581 1.0
H H10 1 0.2358 0.9365 0.1689 1.0
H H11 1 0.2471 0.8777 0.5871 1.0
H H12 1 0.2541 0.5255 0.8490 1.0
H H13 1 0.2928 0.7463 0.7068 1.0
H H14 1 0.3619 0.9247 0.0556 1.0
H H15 1 0.3622 0.2576 0.8020 1.0
H H16 1 0.3963 0.5639 0.6738 1.0
H H17 1 0.4006 0.7817 0.9198 1.0
H H18 1 0.4081 0.2619 0.5273 1.0
H H19 1 0.4107 0.0092 0.7937 0.5
H H20 1 0.4123 0.2036 0.6093 1.0
H H21 1 0.4777 0.0078 0.7118 0.5
H H22 1 0.4796 0.9407 0.5174 1.0
H H23 1 0.5563 0.1358 0.0071 1.0
H H24 1 0.5587 0.0732 0.8091 0.5
H H25 1 0.6056 0.8314 0.9807 1.0
H H26 1 0.6204 0.8769 0.8959 1.0
H H27 1 0.6240 0.3022 0.6124 1.0
H H28 1 0.6285 0.5181 0.8413 1.0
H H29 1 0.6299 0.0719 0.7288 0.5
H H30 1 0.6553 0.1547 0.4611 1.0
H H31 1 0.6760 0.8224 0.7227 1.0
H H32 1 0.7330 0.3361 0.8132 1.0
H H33 1 0.7727 0.5544 0.6768 1.0
H H34 1 0.7798 0.1346 0.3501 1.0
H H35 1 0.7821 0.8684 0.9533 1.0
H H36 1 0.7911 0.2034 0.9320 1.0
H H37 1 0.8140 0.3892 0.6367 1.0
H H38 1 0.8286 0.5987 0.8797 1.0
H H39 1 0.8493 0.9256 0.7377 1.0
H H40 1 0.8724 0.9003 0.5449 1.0
H H41 1 0.9135 0.4353 0.8295 1.0
H H42 1 0.9553 0.1303 0.5630 1.0
H H43 1 0.9977 0.8806 0.8574 1.0
H H44 1 0.9995 0.8887 0.4349 1.0
C C45 1 0.0493 0.0673 0.2136 1.0
C C46 1 0.0650 0.7027 0.7015 1.0
C C47 1 0.0865 0.9156 0.8582 1.0
C C48 1 0.0948 0.8460 0.7238 1.0
C C49 1 0.0970 0.1425 0.0808 1.0
C C50 1 0.1206 0.9532 0.9126 1.0
C C51 1 0.1208 0.0684 0.1388 1.0
C C52 1 0.1252 0.2165 0.7929 1.0
C C53 1 0.1498 0.3588 0.8174 1.0
C C54 1 0.1664 0.7624 0.7102 1.0
C C55 1 0.1719 0.1355 0.0135 1.0
C C56 1 0.2099 0.9134 0.7323 1.0
C C57 1 0.2121 0.9378 0.7986 1.0
C C58 1 0.2195 0.9872 0.1293 1.0
C C59 1 0.2353 0.2738 0.8036 1.0
C C60 1 0.2706 0.0544 0.0041 1.0
C C61 1 0.2709 0.4202 0.8286 1.0
C C62 1 0.2723 0.3321 0.5991 1.0
C C63 1 0.2739 0.0003 0.8876 1.0
C C64 1 0.2944 0.9802 0.0620 1.0
C C65 1 0.3180 0.9332 0.6753 1.0
C C66 1 0.3226 0.9116 0.6042 1.0
C C67 1 0.3261 0.4621 0.6437 1.0
C C68 1 0.3374 0.2483 0.5710 1.0
C C69 1 0.3432 0.6753 0.8810 1.0
C C70 1 0.3533 0.0467 0.9335 1.0
C C71 1 0.3938 0.3832 0.6207 1.0
C C72 1 0.4439 0.5086 0.6609 1.0
C C73 1 0.4493 0.9466 0.5660 1.0
C C74 1 0.4501 0.7286 0.9038 1.0
C C75 1 0.4989 0.0893 0.9125 1.0
C C76 1 0.5337 0.9943 0.6086 1.0
C C77 1 0.5739 0.3583 0.6232 1.0
C C78 1 0.5831 0.5709 0.8584 1.0
C C79 1 0.5833 0.1326 0.9577 1.0
C C80 1 0.6374 0.6978 0.9013 1.0
C C81 1 0.6771 0.0389 0.5913 1.0
C C82 1 0.6874 0.8395 0.9400 1.0
C C83 1 0.6883 0.4080 0.6401 1.0
C C84 1 0.7027 0.6198 0.8800 1.0
C C85 1 0.7107 0.1487 0.8464 1.0
C C86 1 0.7136 0.1697 0.9160 1.0
C C87 1 0.7267 0.0987 0.4580 1.0
C C88 1 0.7530 0.0305 0.5172 1.0
C C89 1 0.7563 0.0846 0.6315 1.0
C C90 1 0.7591 0.6654 0.6927 1.0
C C91 1 0.7685 0.7522 0.9251 1.0
C C92 1 0.8025 0.8076 0.7189 1.0
C C93 1 0.8052 0.0867 0.3918 1.0
C C94 1 0.8193 0.1760 0.7860 1.0
C C95 1 0.8194 0.1475 0.7185 1.0
C C96 1 0.8549 0.9514 0.5058 1.0
C C97 1 0.8597 0.3203 0.8109 1.0
C C98 1 0.8747 0.7279 0.7044 1.0
C C99 1 0.8970 0.1295 0.6083 1.0
C C100 1 0.9047 0.8694 0.7284 1.0
C C101 1 0.9309 0.9445 0.4402 1.0
C C102 1 0.9358 0.1711 0.6604 1.0
C C103 1 0.9417 0.2368 0.7977 1.0
C C104 1 0.9683 0.3788 0.8204 1.0
N N105 1 0.3243 0.9886 0.8193 1.0
N N106 1 0.4050 0.5984 0.8619 1.0
N N107 1 0.4514 0.9849 0.6749 1.0
N N108 1 0.5828 0.0971 0.8457 1.0
N N109 1 0.6229 0.4842 0.6616 1.0
N N110 1 0.7111 0.0947 0.7013 1.0
N N111 1 0.9116 0.0130 0.3842 1.0
O O112 1 0.0651 0.9886 0.2632 1.0
O O113 1 0.1033 0.3644 0.5947 1.0
O O114 1 0.1830 0.4959 0.8365 1.0
O O115 1 0.4358 0.3999 0.8325 1.0
O O116 1 0.6000 0.6861 0.6908 1.0
O O117 1 0.8467 0.5840 0.6868 1.0
O O118 1 0.9232 0.7263 0.9260 1.0
O O119 1 0.9731 0.1360 0.2294 1.0
]
|
[0.24,0.246,0.204,0.274,0.142,0.306,0.206,0.328,0.278,0.144,0.13,0.272,0.217,0.259,0.131,0.472,0.108,0.528,0.325,0.265,1.0,0.977,0.946,0.704,0.627,0.594,0.59,0.541,0.527,0.508,0.442,0.44,0.421,0.385,0.369,0.366,0.358,0.351,0.346,0.342]
|
COD
|
2222063
|
C9H8ClNO4
|
data_[H64C72N8Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6360]
_cell_length_b [8.1570]
_cell_length_c [18.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C9NClO4]
_chemical_formula_sum '[H64 C72 N8 Cl8 O32]'
_cell_volume [1993.5830]
_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 0.0334 0.3132 0.3228 1.0
H H1 8 0.0411 0.3884 0.8326 1.0
H H2 8 0.0596 0.1554 0.9023 1.0
H H3 8 0.0641 0.2073 0.3961 1.0
H H4 8 0.1418 0.7886 0.1469 1.0
H H5 8 0.1568 0.3455 0.5177 1.0
H H6 8 0.1741 0.4232 0.0886 1.0
H H7 8 0.1915 0.6645 0.2117 1.0
C C8 8 0.0679 0.3955 0.8843 1.0
C C9 8 0.0789 0.2563 0.9254 1.0
C C10 8 0.0855 0.2977 0.3709 1.0
C C11 8 0.0956 0.4517 0.4169 1.0
C C12 8 0.1192 0.2669 0.0024 1.0
C C13 8 0.1365 0.4460 0.4945 1.0
C C14 8 0.1476 0.4165 0.0369 1.0
C C15 8 0.1893 0.7789 0.1972 1.0
C C16 8 0.2037 0.3321 0.3022 1.0
N N17 8 0.1314 0.1177 0.0467 1.0
Cl Cl18 8 0.1436 0.1020 0.7583 1.0
O O19 8 0.1159 0.0146 0.5154 1.0
O O20 8 0.1449 0.4188 0.2576 1.0
O O21 8 0.1555 0.1312 0.1134 1.0
O O22 8 0.1848 0.2597 0.3605 1.0
]
|
[0.595,0.589,0.581,0.923,0.332,0.329,0.447,0.356,0.301,0.393,0.393,0.516,0.436,0.22,0.403,0.435,0.383,0.523,0.681,0.381,1.0,0.611,0.308,0.267,0.255,0.226,0.223,0.218,0.218,0.188,0.182,0.173,0.162,0.152,0.145,0.145,0.139,0.134,0.131,0.124]
|
COD
|
2222051
|
C14H16ClN3O
|
data_[H64C56N12Cl4O4]
loop_
_atom_type_symbol
_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 [14.5389]
_cell_length_b [7.8731]
_cell_length_c [12.1411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C14N3ClO]
_chemical_formula_sum '[H64 C56 N12 Cl4 O4]'
_cell_volume [1356.4558]
_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 0.0167 0.7441 0.8781 1.0
H H1 4 0.0449 0.5896 0.3172 1.0
H H2 4 0.0830 0.5521 0.5799 1.0
H H3 4 0.0922 0.7315 0.8002 1.0
H H4 4 0.1056 0.0281 0.6135 1.0
H H5 4 0.2112 0.0528 0.2610 1.0
H H6 4 0.2337 0.5378 0.2620 1.0
H H7 4 0.2851 0.6001 0.7893 1.0
H H8 4 0.2873 0.2407 0.4410 1.0
H H9 4 0.3145 0.0726 0.2364 1.0
H H10 4 0.3862 0.0289 0.7500 1.0
H H11 4 0.3959 0.6394 0.9696 1.0
H H12 4 0.3981 0.6764 0.4147 1.0
H H13 4 0.4458 0.1344 0.9810 1.0
H H14 4 0.4478 0.1831 0.4224 1.0
H H15 4 0.4841 0.1650 0.6485 1.0
C C16 4 0.0682 0.6969 0.3538 1.0
C C17 4 0.1391 0.5873 0.5584 1.0
C C18 4 0.1456 0.6616 0.4538 1.0
C C19 4 0.1681 0.0571 0.6092 1.0
C C20 4 0.1867 0.1399 0.5162 1.0
C C21 4 0.2280 0.5761 0.6216 1.0
C C22 4 0.2444 0.0175 0.6965 1.0
C C23 4 0.2626 0.5068 0.7369 1.0
C C24 4 0.2773 0.1828 0.5061 1.0
C C25 4 0.3352 0.0572 0.6894 1.0
C C26 4 0.3532 0.1394 0.5932 1.0
C C27 4 0.3831 0.6674 0.5791 1.0
C C28 4 0.4210 0.7439 0.4840 1.0
C C29 4 0.4722 0.2494 0.4919 1.0
N N30 4 0.2337 0.6957 0.4507 1.0
N N31 4 0.2856 0.6438 0.5548 1.0
N N32 4 0.4453 0.1694 0.5875 1.0
Cl Cl33 4 0.0925 0.1928 0.4058 1.0
O O34 4 0.4315 0.6294 0.6702 1.0
]
|
[0.231,0.139,0.239,0.287,0.27,0.532,0.405,0.287,0.349,0.455,0.68,0.231,0.302,0.166,0.599,0.671,0.588,0.38,0.187,0.591,1.0,0.348,0.313,0.249,0.246,0.231,0.225,0.213,0.205,0.176,0.171,0.141,0.129,0.116,0.114,0.11,0.103,0.102,0.097,0.092]
|
COD
|
2243215
|
C24H20N2O2S
|
data_[H80C96S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4336]
_cell_length_b [20.6071]
_cell_length_c [10.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C24S(NO)2]
_chemical_formula_sum '[H80 C96 S4 N8 O8]'
_cell_volume [2055.0027]
_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 0.0143 0.2339 0.9410 1.0
H H1 4 0.0411 0.1237 0.9681 1.0
H H2 4 0.0469 0.5538 0.2926 1.0
H H3 4 0.0515 0.6174 0.1147 1.0
H H4 4 0.1062 0.0991 0.5562 1.0
H H5 4 0.1154 0.5294 0.6994 1.0
H H6 4 0.1404 0.2114 0.2977 1.0
H H7 4 0.1604 0.6805 0.3223 0.117
H H8 4 0.1643 0.6859 0.8181 0.883
H H9 4 0.1748 0.7018 0.7989 0.117
H H10 4 0.1968 0.0665 0.8424 1.0
H H11 4 0.2751 0.5485 0.8689 1.0
H H12 4 0.2971 0.2089 0.1285 1.0
H H13 4 0.3088 0.6627 0.0039 0.883
H H14 4 0.3141 0.2258 0.5547 1.0
H H15 4 0.3456 0.6573 0.9506 0.117
H H16 4 0.3682 0.1008 0.2858 1.0
H H17 4 0.3953 0.5074 0.6051 1.0
H H18 4 0.3999 0.7384 0.6039 0.883
H H19 4 0.4265 0.2454 0.6625 1.0
H H20 4 0.4651 0.1085 0.1710 1.0
H H21 4 0.4698 0.6339 0.6545 1.0
H H22 4 0.4936 0.6430 0.2003 1.0
C C23 4 0.0145 0.0840 0.3820 1.0
C C24 4 0.0169 0.0461 0.2759 1.0
C C25 4 0.0766 0.2112 0.8921 1.0
C C26 4 0.0918 0.1453 0.9081 1.0
C C27 4 0.1090 0.0734 0.4842 1.0
C C28 4 0.1140 0.5034 0.7711 1.0
C C29 4 0.1516 0.2439 0.8056 1.0
C C30 4 0.1842 0.1110 0.8332 1.0
C C31 4 0.2059 0.7176 0.8705 0.883
C C32 4 0.2079 0.0240 0.4783 1.0
C C33 4 0.2098 0.5148 0.8723 1.0
C C34 4 0.2160 0.7067 0.3770 0.117
C C35 4 0.2250 0.7255 0.8620 0.117
C C36 4 0.2429 0.2123 0.7301 1.0
C C37 4 0.2552 0.1455 0.7463 1.0
C C38 4 0.2882 0.7043 0.9741 0.883
C C39 4 0.2938 0.6833 0.4752 1.0
C C40 4 0.3150 0.7001 0.9500 0.117
C C41 4 0.3166 0.6150 0.5094 1.0
C C42 4 0.3278 0.2467 0.6355 1.0
C C43 4 0.3391 0.7383 0.5318 0.883
C C44 4 0.3687 0.0518 0.6687 1.0
C C45 4 0.4202 0.6002 0.6138 1.0
C C46 4 0.4445 0.5394 0.6513 1.0
C C47 4 0.4529 0.5466 0.1957 1.0
C C48 4 0.4627 0.0170 0.7457 1.0
C C49 4 0.4643 0.1049 0.2614 1.0
S S50 4 0.1856 0.7020 0.3449 0.883
S S51 4 0.3661 0.7447 0.5620 0.117
N N52 4 0.3078 0.0114 0.5812 1.0
N N53 4 0.3612 0.5504 0.0970 1.0
O O54 4 0.2499 0.5725 0.4517 1.0
O O55 4 0.3455 0.1165 0.6625 1.0
]
|
[0.23,0.244,0.33,0.23,0.172,0.285,0.346,0.209,0.289,0.309,0.23,0.377,0.293,0.297,0.323,0.29,0.305,0.214,0.474,0.166,1.0,0.347,0.277,0.253,0.199,0.186,0.178,0.166,0.127,0.124,0.122,0.122,0.112,0.1,0.097,0.088,0.088,0.081,0.077,0.074]
|
COD
|
2233046
|
C10H20CaN2O8S2
|
data_[Ca1H20C10S2N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [5.5372]
_cell_length_b [8.1487]
_cell_length_c [9.7578]
_cell_angle_alpha [69.1590]
_cell_angle_beta [84.3050]
_cell_angle_gamma [89.3290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaH20C10S2(NO4)2]
_chemical_formula_sum '[Ca1 H20 C10 S2 N2 O8]'
_cell_volume [409.3117]
_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
[
Ca Ca0 1 0.0000 0.5000 0.0000 1.0
H H1 2 0.0776 0.2860 0.4138 1.0
H H2 2 0.1087 0.8370 0.3134 1.0
H H3 2 0.1742 0.3719 0.5193 1.0
H H4 2 0.2108 0.0138 0.5524 1.0
H H5 2 0.2469 0.0998 0.9895 1.0
H H6 2 0.3493 0.0946 0.6474 1.0
H H7 2 0.3566 0.9558 0.1209 1.0
H H8 2 0.4034 0.1553 0.0920 1.0
H H9 2 0.4231 0.6835 0.5550 1.0
H H10 2 0.4796 0.2327 0.3388 1.0
C C11 2 0.0642 0.0702 0.1874 1.0
C C12 2 0.2057 0.2830 0.4756 1.0
C C13 2 0.2058 0.1042 0.5958 1.0
C C14 2 0.2877 0.0703 0.0886 1.0
C C15 2 0.4499 0.3225 0.3819 1.0
S S16 2 0.4670 0.5305 0.2392 1.0
N N17 2 0.0101 0.9223 0.3006 1.0
O O18 2 0.0618 0.7980 0.8352 1.0
O O19 2 0.2800 0.4457 0.8244 1.0
O O20 2 0.3045 0.5230 0.1341 1.0
O O21 2 0.3952 0.6581 0.3061 1.0
]
|
[0.264,0.264,0.264,0.264,0.264,0.264,0.264,0.264,0.446,0.446,0.446,0.446,0.446,0.446,0.446,0.446,0.316,0.316,0.316,0.316,1.0,0.974,0.965,0.924,0.924,0.908,0.9,0.893,0.397,0.395,0.392,0.391,0.387,0.372,0.367,0.366,0.332,0.332,0.328,0.326]
|
COD
|
2227708
|
C9H8O2S2
|
data_[H32C36S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1565]
_cell_length_b [4.9522]
_cell_length_c [17.3747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9(SO)2]
_chemical_formula_sum '[H32 C36 S8 O8]'
_cell_volume [961.3699]
_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 0.0228 0.1599 0.1651 1.0
H H1 4 0.0759 0.5837 0.5785 1.0
H H2 4 0.1086 0.0681 0.3165 1.0
H H3 4 0.2521 0.7345 0.3839 1.0
H H4 4 0.2966 0.0962 0.0554 1.0
H H5 4 0.3063 0.0116 0.7982 1.0
H H6 4 0.4264 0.0053 0.1289 1.0
H H7 4 0.4350 0.1905 0.4597 1.0
C C8 4 0.0800 0.0241 0.1919 1.0
C C9 4 0.1122 0.6213 0.6400 1.0
C C10 4 0.1313 0.5298 0.7822 1.0
C C11 4 0.1983 0.6776 0.1788 1.0
C C12 4 0.2166 0.7292 0.8224 1.0
C C13 4 0.2334 0.5269 0.1228 1.0
C C14 4 0.2493 0.6244 0.2709 1.0
C C15 4 0.3752 0.1616 0.1014 1.0
C C16 4 0.4242 0.1733 0.5558 1.0
S S17 4 0.1590 0.5391 0.0123 1.0
S S18 4 0.3626 0.1666 0.6863 1.0
O O19 4 0.4070 0.2134 0.9824 1.0
O O20 4 0.4785 0.5386 0.0858 1.0
]
|
[0.855,0.981,0.263,0.426,0.406,0.683,0.862,0.882,0.618,0.584,0.308,0.588,0.582,0.4,0.641,0.66,0.645,0.546,0.253,0.698,1.0,0.987,0.971,0.965,0.945,0.924,0.832,0.829,0.809,0.76,0.755,0.747,0.725,0.722,0.72,0.701,0.682,0.534,0.527,0.526]
|
COD
|
2013253
|
C32H40N2O9U
|
data_[U4H160C128N8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.9744]
_cell_length_b [15.7475]
_cell_length_c [16.7330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH40C32N2O9]
_chemical_formula_sum '[U4 H160 C128 N8 O36]'
_cell_volume [3154.5397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.3851 0.0355 0.6623 1.0
H H1 4 0.0015 0.0190 0.7636 1.0
H H2 4 0.0083 0.0663 0.8460 1.0
H H3 4 0.0207 0.7260 0.3839 1.0
H H4 4 0.0262 0.6161 0.7318 1.0
H H5 4 0.0264 0.1064 0.6526 1.0
H H6 4 0.0266 0.6338 0.3470 1.0
H H7 4 0.0419 0.6749 0.5066 1.0
H H8 4 0.0555 0.6285 0.9724 1.0
H H9 4 0.0574 0.6243 0.1094 1.0
H H10 4 0.0648 0.5852 0.4689 1.0
H H11 4 0.1037 0.0868 0.3240 1.0
H H12 4 0.1126 0.2209 0.7781 1.0
H H13 4 0.1511 0.7256 0.1889 1.0
H H14 4 0.1599 0.1206 0.1558 1.0
H H15 4 0.1634 0.2200 0.1436 1.0
H H16 4 0.1642 0.1872 0.8590 1.0
H H17 4 0.1785 0.2090 0.0124 1.0
H H18 4 0.1824 0.5660 0.5930 1.0
H H19 4 0.1902 0.5241 0.3095 1.0
H H20 4 0.1943 0.0418 0.8799 1.0
H H21 4 0.2037 0.7081 0.2739 1.0
H H22 4 0.2371 0.6442 0.9032 1.0
H H23 4 0.2405 0.1999 0.7850 1.0
H H24 4 0.2446 0.7144 0.7236 1.0
H H25 4 0.2460 0.1278 0.0399 1.0
H H26 4 0.2759 0.7140 0.9646 1.0
H H27 4 0.2819 0.5066 0.7747 1.0
H H28 4 0.2917 0.6176 0.9854 1.0
H H29 4 0.2934 0.6005 0.4862 1.0
H H30 4 0.3469 0.0266 0.4130 1.0
H H31 4 0.3489 0.0652 0.9217 1.0
H H32 4 0.3647 0.2090 0.3955 1.0
H H33 4 0.3717 0.1445 0.1550 1.0
H H34 4 0.3806 0.1757 0.2439 1.0
H H35 4 0.3948 0.7183 0.3721 1.0
H H36 4 0.3960 0.7320 0.6404 1.0
H H37 4 0.4072 0.1762 0.4792 1.0
H H38 4 0.4498 0.2367 0.9463 1.0
H H39 4 0.4835 0.5953 0.4998 1.0
H H40 4 0.4842 0.1342 0.2036 1.0
C C41 4 0.0073 0.1104 0.4194 1.0
C C42 4 0.0080 0.1686 0.1126 1.0
C C43 4 0.0087 0.1126 0.5011 1.0
C C44 4 0.0117 0.6316 0.4710 1.0
C C45 4 0.0202 0.0716 0.7897 1.0
C C46 4 0.0967 0.0933 0.6334 1.0
C C47 4 0.1037 0.0872 0.3795 1.0
C C48 4 0.1060 0.0912 0.5462 1.0
C C49 4 0.1354 0.1670 0.1215 1.0
C C50 4 0.1436 0.0929 0.7755 1.0
C C51 4 0.1674 0.1836 0.8018 1.0
C C52 4 0.1732 0.1548 0.0397 1.0
C C53 4 0.2005 0.0645 0.4229 1.0
C C54 4 0.2030 0.0672 0.5071 1.0
C C55 4 0.2104 0.0336 0.8238 1.0
C C56 4 0.2184 0.7280 0.2210 1.0
C C57 4 0.2597 0.5667 0.5997 1.0
C C58 4 0.2924 0.6589 0.9432 1.0
C C59 4 0.3064 0.6727 0.1841 1.0
C C60 4 0.3068 0.5486 0.6730 1.0
C C61 4 0.3263 0.5861 0.5352 1.0
C C62 4 0.3880 0.0590 0.8747 1.0
C C63 4 0.3931 0.7091 0.1436 1.0
C C64 4 0.4054 0.6604 0.9066 1.0
C C65 4 0.4201 0.1698 0.1949 1.0
C C66 4 0.4233 0.5471 0.6838 1.0
C C67 4 0.4275 0.2067 0.4320 1.0
C C68 4 0.4396 0.5839 0.5438 1.0
C C69 4 0.4421 0.7349 0.8707 1.0
C C70 4 0.4567 0.2452 0.6671 1.0
C C71 4 0.4772 0.6621 0.1070 1.0
C C72 4 0.4919 0.5648 0.6181 1.0
N N73 4 0.1734 0.0792 0.6866 1.0
N N74 4 0.3296 0.0464 0.8116 1.0
O O75 4 0.0920 0.1019 0.0007 1.0
O O76 4 0.2391 0.5307 0.7359 1.0
O O77 4 0.2920 0.0400 0.3820 1.0
O O78 4 0.2924 0.5917 0.1942 1.0
O O79 4 0.2962 0.0448 0.5461 1.0
O O80 4 0.3865 0.1834 0.6775 1.0
O O81 4 0.4630 0.5923 0.9109 1.0
O O82 4 0.4648 0.5281 0.7557 1.0
O O83 4 0.4799 0.5801 0.1059 1.0
]
|
[0.252,0.292,0.27,0.258,0.204,0.393,0.384,0.551,0.349,0.499,0.514,0.433,0.34,0.486,0.206,0.386,0.477,0.487,0.261,0.406,1.0,0.868,0.617,0.613,0.472,0.461,0.401,0.394,0.392,0.391,0.367,0.334,0.32,0.32,0.314,0.311,0.311,0.301,0.287,0.265]
|
COD
|
2216758
|
C16H13ClOS
|
data_[H52C64S4Cl4O4]
loop_
_atom_type_symbol
_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 [P2_1/c]
_cell_length_a [16.5150]
_cell_length_b [14.3026]
_cell_length_c [5.7280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16SClO]
_chemical_formula_sum '[H52 C64 S4 Cl4 O4]'
_cell_volume [1352.6565]
_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 0.0639 0.1565 0.3476 1.0
H H1 4 0.0648 0.5576 0.2147 1.0
H H2 4 0.1291 0.1240 0.5419 1.0
H H3 4 0.1382 0.2234 0.4169 1.0
H H4 4 0.1839 0.5472 0.0068 1.0
H H5 4 0.1864 0.6922 0.7356 1.0
H H6 4 0.2614 0.1775 0.5986 1.0
H H7 4 0.3065 0.6776 0.5324 1.0
H H8 4 0.3223 0.5877 0.9463 1.0
H H9 4 0.3276 0.0562 0.9918 1.0
H H10 4 0.3968 0.1846 0.7159 1.0
H H11 4 0.4175 0.6461 0.3244 1.0
H H12 4 0.4625 0.0704 0.1025 1.0
C C13 4 0.1139 0.5827 0.2777 1.0
C C14 4 0.1155 0.6261 0.4915 1.0
C C15 4 0.1212 0.1583 0.3950 1.0
C C16 4 0.1849 0.5763 0.1559 1.0
C C17 4 0.1865 0.6622 0.5877 1.0
C C18 4 0.2574 0.6540 0.4658 1.0
C C19 4 0.2580 0.6114 0.2457 1.0
C C20 4 0.2807 0.1160 0.2817 1.0
C C21 4 0.3021 0.1546 0.4988 1.0
C C22 4 0.3302 0.6084 0.1028 1.0
C C23 4 0.3416 0.0836 0.1382 1.0
C C24 4 0.3827 0.1592 0.5672 1.0
C C25 4 0.4053 0.6311 0.1659 1.0
C C26 4 0.4217 0.0907 0.2052 1.0
C C27 4 0.4437 0.1277 0.4239 1.0
C C28 4 0.4705 0.6334 0.9922 1.0
S S29 4 0.1806 0.1052 0.1730 1.0
Cl Cl30 4 0.0265 0.6356 0.6483 1.0
O O31 4 0.4544 0.6412 0.7837 1.0
]
|
[0.276,0.381,0.276,0.744,0.283,0.212,0.288,0.333,0.557,0.332,0.567,0.806,0.947,0.571,0.943,0.378,0.412,0.515,0.554,0.528,1.0,0.202,0.136,0.112,0.107,0.085,0.082,0.07,0.067,0.067,0.064,0.063,0.062,0.06,0.053,0.052,0.049,0.046,0.045,0.045]
|
COD
|
2203040
|
C44H56N4O11
|
data_[H100C88N8O22]
loop_
_atom_type_symbol
_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]
_cell_length_a [20.3520]
_cell_length_b [6.6070]
_cell_length_c [15.5010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [H50C44N4O11]
_chemical_formula_sum '[H100 C88 N8 O22]'
_cell_volume [2007.7656]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0157 0.8454 0.7251 1.0
H H1 4 0.0253 0.3853 0.1852 1.0
H H2 4 0.0276 0.1449 0.1981 1.0
H H3 4 0.0311 0.7517 0.6342 1.0
H H4 4 0.0624 0.3791 0.4714 1.0
H H5 4 0.0801 0.3284 0.7223 1.0
H H6 4 0.0971 0.2705 0.2149 1.0
H H7 4 0.0976 0.0481 0.8241 1.0
H H8 4 0.1082 0.6588 0.5535 1.0
H H9 4 0.1134 0.3981 0.8787 1.0
H H10 4 0.1168 0.5949 0.2546 1.0
H H11 4 0.1306 0.9189 0.6640 1.0
H H12 4 0.1475 0.5629 0.8282 1.0
H H13 4 0.1504 0.8696 0.1958 1.0
H H14 4 0.1642 0.2620 0.6458 1.0
H H15 4 0.1794 0.4805 0.6920 1.0
H H16 4 0.1866 0.1348 0.1593 1.0
H H17 4 0.2013 0.9581 0.8980 1.0
H H18 4 0.2115 0.6636 0.1181 1.0
H H19 4 0.2146 0.2971 0.9574 1.0
H H20 4 0.2164 0.2172 0.5095 1.0
H H21 4 0.2204 0.9040 0.8068 1.0
H H22 4 0.2313 0.1985 0.3656 1.0
H H23 4 0.2392 0.6387 0.2744 1.0
H H24 4 0.2484 0.4725 0.9119 1.0
C C25 4 0.0142 0.6753 0.9726 0.5
C C26 4 0.0219 0.7940 0.9692 0.5
C C27 4 0.0445 0.8341 0.6861 1.0
C C28 4 0.0503 0.2728 0.2204 1.0
C C29 4 0.0827 0.4826 0.4446 1.0
C C30 4 0.0839 0.4644 0.3537 1.0
C C31 4 0.0914 0.6847 0.0115 0.5
C C32 4 0.0991 0.8060 0.0136 0.5
C C33 4 0.1030 0.9332 0.7043 1.0
C C34 4 0.1105 0.6469 0.4933 1.0
C C35 4 0.1155 0.6091 0.3151 1.0
C C36 4 0.1270 0.2903 0.7583 1.0
C C37 4 0.1284 0.0663 0.7841 1.0
C C38 4 0.1427 0.8008 0.4562 1.0
C C39 4 0.1462 0.7789 0.3655 1.0
C C40 4 0.1471 0.4177 0.8438 1.0
C C41 4 0.1783 0.3335 0.7040 1.0
C C42 4 0.1818 0.9337 0.3321 1.0
C C43 4 0.1933 0.9177 0.2391 1.0
C C44 4 0.1991 0.1021 0.4739 1.0
C C45 4 0.2019 0.0108 0.8384 1.0
C C46 4 0.2076 0.0934 0.3865 1.0
C C47 4 0.2177 0.3535 0.8995 1.0
C C48 4 0.2497 0.2616 0.7566 1.0
N N49 4 0.1688 0.9619 0.5090 1.0
N N50 4 0.2462 0.1965 0.8493 1.0
O O51 4 0.0045 0.7580 0.1140 0.5
O O52 4 0.0046 0.9953 0.0461 0.5
O O53 4 0.0514 0.2980 0.3115 1.0
O O54 4 0.1169 0.5887 0.0840 0.5
O O55 4 0.1234 0.7866 0.9702 0.5
O O56 4 0.1235 0.9845 0.0262 0.5
O O57 4 0.1308 0.6413 0.0364 0.5
O O58 4 0.1341 0.2168 0.0543 0.5
O O59 4 0.2114 0.1092 0.2109 1.0
]
|
[0.36,0.539,0.892,0.214,0.355,0.81,0.925,0.905,0.176,0.655,0.528,0.611,0.265,0.684,0.444,0.654,0.754,0.951,0.474,0.317,1.0,0.764,0.465,0.35,0.341,0.272,0.247,0.238,0.237,0.228,0.202,0.2,0.199,0.196,0.186,0.176,0.171,0.168,0.158,0.134]
|
COD
|
2212420
|
C16H16O6
|
data_[H64C64O24]
loop_
_atom_type_symbol
_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 [9.1301]
_cell_length_b [10.0150]
_cell_length_c [16.0030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8O3]
_chemical_formula_sum '[H64 C64 O24]'
_cell_volume [1445.9624]
_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 0.0576 0.7383 0.1278 1.0
H H1 4 0.0796 0.5382 0.3724 1.0
H H2 4 0.1053 0.1896 0.1936 1.0
H H3 4 0.2357 0.1441 0.7329 1.0
H H4 4 0.3209 0.1208 0.9040 1.0
H H5 4 0.3290 0.0235 0.1268 1.0
H H6 4 0.3359 0.6710 0.7030 1.0
H H7 4 0.3364 0.6912 0.8920 1.0
H H8 4 0.3429 0.5990 0.0206 1.0
H H9 4 0.3441 0.2480 0.3542 1.0
H H10 4 0.3527 0.5644 0.5489 1.0
H H11 4 0.3626 0.6371 0.2558 0.6
H H12 4 0.3665 0.5328 0.2863 0.4
H H13 4 0.3715 0.2076 0.6975 1.0
H H14 4 0.4441 0.2230 0.9410 1.0
H H15 4 0.4631 0.0521 0.0789 1.0
H H16 4 0.4949 0.5066 0.7655 0.6
H H17 4 0.4960 0.6091 0.2082 0.4
C C18 4 0.0038 0.2061 0.4197 1.0
C C19 4 0.0096 0.2375 0.9979 1.0
C C20 4 0.0378 0.6061 0.4006 1.0
C C21 4 0.0643 0.1890 0.1367 1.0
C C22 4 0.0953 0.0986 0.4166 1.0
C C23 4 0.1002 0.2215 0.5719 1.0
C C24 4 0.1786 0.5694 0.8265 1.0
C C25 4 0.1903 0.0493 0.4873 1.0
C C26 4 0.1916 0.1118 0.5661 1.0
C C27 4 0.2753 0.6188 0.8984 1.0
C C28 4 0.2800 0.5634 0.9748 1.0
C C29 4 0.3233 0.1241 0.7077 1.0
C C30 4 0.3930 0.1834 0.8901 1.0
C C31 4 0.4017 0.5165 0.5972 1.0
C C32 4 0.4273 0.0372 0.7659 1.0
C C33 4 0.4968 0.6119 0.6556 1.0
O O34 4 0.0756 0.6312 0.4854 1.0
O O35 4 0.0926 0.0383 0.3387 1.0
O O36 4 0.1642 0.6135 0.7548 1.0
O O37 4 0.2832 0.0539 0.6306 1.0
O O38 4 0.4039 0.7139 0.6819 1.0
O O39 4 0.4675 0.0276 0.2739 0.4
O O40 4 0.3580 0.5749 0.2917 0.6
]
|
[0.239,0.308,0.295,0.178,0.152,0.332,0.229,0.458,0.381,0.206,0.203,0.54,0.305,0.383,0.57,0.255,0.283,0.617,0.513,0.224,1.0,0.504,0.489,0.48,0.427,0.413,0.324,0.253,0.221,0.211,0.21,0.181,0.175,0.166,0.164,0.162,0.152,0.151,0.148,0.147]
|
COD
|
2204996
|
C27H33NO5
|
data_[H264C216N8O40]
loop_
_atom_type_symbol
_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 [14.3100]
_cell_length_b [13.1112]
_cell_length_c [26.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H33C27NO5]
_chemical_formula_sum '[H264 C216 N8 O40]'
_cell_volume [4998.6059]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0022 0.9352 0.1764 1.0
H H1 2 0.0053 0.2899 0.8736 1.0
H H2 2 0.0058 0.7572 0.0460 1.0
H H3 2 0.0080 0.8187 0.4389 1.0
H H4 2 0.0081 0.2099 0.6434 1.0
H H5 2 0.0081 0.8677 0.9217 1.0
H H6 2 0.0162 0.9118 0.0042 1.0
H H7 2 0.0330 0.7620 0.1798 1.0
H H8 2 0.0360 0.2363 0.1653 1.0
H H9 2 0.0373 0.1367 0.5447 1.0
H H10 2 0.0397 0.2509 0.2904 1.0
H H11 2 0.0416 0.9266 0.5159 1.0
H H12 2 0.0471 0.5176 0.4109 1.0
H H13 2 0.0491 0.2510 0.0048 1.0
H H14 2 0.0492 0.5100 0.2286 1.0
H H15 2 0.0497 0.7003 0.0000 1.0
H H16 2 0.0548 0.8744 0.2731 1.0
H H17 2 0.0605 0.6600 0.6734 1.0
H H18 2 0.0630 0.3831 0.7840 1.0
H H19 2 0.0694 0.0223 0.9343 1.0
H H20 2 0.0711 0.2378 0.8341 1.0
H H21 2 0.0715 0.5295 0.8983 1.0
H H22 2 0.0785 0.1227 0.6296 1.0
H H23 2 0.0817 0.4179 0.9194 1.0
H H24 2 0.0881 0.3506 0.3538 1.0
H H25 2 0.0901 0.8740 0.5620 1.0
H H26 2 0.0965 0.2342 0.6107 1.0
H H27 2 0.1037 0.9938 0.7440 1.0
H H28 2 0.1073 0.8176 0.9242 1.0
H H29 2 0.1114 0.5663 0.4521 1.0
H H30 2 0.1156 0.9705 0.8875 1.0
H H31 2 0.1207 0.3801 0.1873 1.0
H H32 2 0.1212 0.6001 0.3959 1.0
H H33 2 0.1281 0.3632 0.6843 1.0
H H34 2 0.1376 0.7919 0.3922 1.0
H H35 2 0.1397 0.9467 0.4332 1.0
H H36 2 0.1402 0.8758 0.0535 1.0
H H37 2 0.1410 0.7231 0.2580 1.0
H H38 2 0.1428 0.5096 0.1167 1.0
H H39 2 0.1451 0.1402 0.8949 1.0
H H40 2 0.1536 0.6270 0.1262 1.0
H H41 2 0.1563 0.1834 0.9494 1.0
H H42 2 0.1685 0.0547 0.5087 1.0
H H43 2 0.1783 0.2978 0.4220 1.0
H H44 2 0.1800 0.0750 0.1697 1.0
H H45 2 0.1806 0.3757 0.8499 1.0
H H46 2 0.1813 0.1864 0.4002 1.0
H H47 2 0.1823 0.4195 0.5302 1.0
H H48 2 0.1864 0.5969 0.0404 1.0
H H49 2 0.1873 0.7381 0.4374 1.0
H H50 2 0.1893 0.8550 0.7671 1.0
H H51 2 0.1911 0.8205 0.0092 1.0
H H52 2 0.1932 0.2354 0.7268 1.0
H H53 2 0.2058 0.3407 0.2902 1.0
H H54 2 0.2127 0.4827 0.7870 1.0
H H55 2 0.2128 0.5073 0.6640 1.0
H H56 2 0.2171 0.0071 0.5560 1.0
H H57 2 0.2201 0.4723 0.3449 1.0
H H58 2 0.2211 0.2231 0.9062 1.0
H H59 2 0.2273 0.4368 0.4772 1.0
H H60 2 0.2278 0.8501 0.5159 1.0
H H61 2 0.2333 0.5519 0.1425 1.0
H H62 2 0.2418 0.9032 0.4329 1.0
H H63 2 0.2475 0.4296 0.0616 1.0
H H64 2 0.2488 0.9278 0.9372 1.0
H H65 2 0.2548 0.0470 0.8580 1.0
H H66 2 0.2564 0.0078 0.6882 1.0
H H67 2 0.2602 0.8290 0.6772 1.0
H H68 2 0.2628 0.2700 0.3262 1.0
H H69 2 0.2630 0.2714 0.5072 1.0
H H70 2 0.2643 0.3086 0.5949 1.0
H H71 2 0.2703 0.7287 0.0853 1.0
H H72 2 0.2733 0.0202 0.5059 1.0
H H73 2 0.2734 0.4017 0.3828 1.0
H H74 2 0.2738 0.4844 0.5251 1.0
H H75 2 0.2831 0.9977 0.3341 1.0
H H76 2 0.2859 0.9855 0.2127 1.0
H H77 2 0.2903 0.9817 0.6337 1.0
H H78 2 0.2928 0.7128 0.2798 1.0
H H79 2 0.3044 0.3609 0.2245 1.0
H H80 2 0.3045 0.3198 0.9903 1.0
H H81 2 0.3098 0.0973 0.9568 1.0
H H82 2 0.3138 0.8779 0.1498 1.0
H H83 2 0.3164 0.5772 0.8285 1.0
H H84 2 0.3193 0.4297 0.3312 1.0
H H85 2 0.3205 0.7348 0.6024 1.0
H H86 2 0.3298 0.8617 0.7197 1.0
H H87 2 0.3310 0.1288 0.8711 1.0
H H88 2 0.3408 0.6803 0.0471 1.0
H H89 2 0.3446 0.6494 0.1039 1.0
H H90 2 0.3479 0.2397 0.7473 1.0
H H91 2 0.3481 0.6229 0.3833 1.0
H H92 2 0.3495 0.8442 0.5841 1.0
H H93 2 0.3499 0.1611 0.5732 1.0
H H94 2 0.3503 0.0130 0.8816 1.0
H H95 2 0.3542 0.3761 0.5885 1.0
H H96 2 0.3543 0.3727 0.9449 1.0
H H97 2 0.3607 0.7366 0.4002 1.0
H H98 2 0.3630 0.0140 0.6748 1.0
H H99 2 0.3645 0.8469 0.3178 1.0
H H100 2 0.3748 0.4758 0.1115 1.0
H H101 2 0.3763 0.3413 0.4555 1.0
H H102 2 0.3812 0.8737 0.8187 1.0
H H103 2 0.3872 0.3224 0.0759 1.0
H H104 2 0.3896 0.5035 0.2423 1.0
H H105 2 0.3976 0.2140 0.6194 1.0
H H106 2 0.4141 0.9139 0.0804 1.0
H H107 2 0.4189 0.6285 0.4649 1.0
H H108 2 0.4213 0.7380 0.1679 1.0
H H109 2 0.4223 0.5276 0.0651 1.0
H H110 2 0.4225 0.3967 0.5011 1.0
H H111 2 0.4268 0.0261 0.1003 1.0
H H112 2 0.4302 0.6883 0.3614 1.0
H H113 2 0.4328 0.1576 0.3288 1.0
H H114 2 0.4335 0.8829 0.2167 1.0
H H115 2 0.4383 0.3882 0.7293 1.0
H H116 2 0.4415 0.2010 0.0008 1.0
H H117 2 0.4426 0.5026 0.4113 1.0
H H118 2 0.4468 0.8640 0.6537 1.0
H H119 2 0.4561 0.0136 0.7798 1.0
H H120 2 0.4583 0.7484 0.9948 1.0
H H121 2 0.4656 0.0558 0.6072 1.0
H H122 2 0.4664 0.7303 0.8360 1.0
H H123 2 0.4731 0.0167 0.5518 1.0
H H124 2 0.4742 0.7449 0.7135 1.0
H H125 2 0.4746 0.2589 0.8170 1.0
H H126 2 0.4792 0.4138 0.9934 1.0
H H127 2 0.4855 0.3743 0.0785 1.0
H H128 2 0.4877 0.2533 0.9540 1.0
H H129 2 0.4905 0.7862 0.1289 1.0
H H130 2 0.4916 0.7913 0.4343 1.0
H H131 2 0.4997 0.4311 0.8234 1.0
C C132 2 0.0018 0.6553 0.6545 1.0
C C133 2 0.0068 0.6615 0.4299 1.0
C C134 2 0.0074 0.2883 0.1834 1.0
C C135 2 0.0117 0.7570 0.0101 1.0
C C136 2 0.0159 0.4509 0.2214 1.0
C C137 2 0.0206 0.2852 0.8386 1.0
C C138 2 0.0217 0.6869 0.6002 1.0
C C139 2 0.0289 0.0458 0.3451 1.0
C C140 2 0.0493 0.1842 0.6179 1.0
C C141 2 0.0496 0.3881 0.8196 1.0
C C142 2 0.0505 0.7647 0.4502 1.0
C C143 2 0.0516 0.2258 0.4263 1.0
C C144 2 0.0522 0.7730 0.5080 1.0
C C145 2 0.0577 0.8570 0.9928 1.0
C C146 2 0.0580 0.3747 0.1961 1.0
C C147 2 0.0690 0.8724 0.9375 1.0
C C148 2 0.0702 0.2134 0.3177 1.0
C C149 2 0.0766 0.9424 0.7631 1.0
C C150 2 0.0781 0.5789 0.4214 1.0
C C151 2 0.0829 0.7789 0.8030 1.0
C C152 2 0.0861 0.8743 0.5256 1.0
C C153 2 0.1086 0.6691 0.5765 1.0
C C154 2 0.1106 0.9675 0.9238 1.0
C C155 2 0.1125 0.4707 0.9000 1.0
C C156 2 0.1146 0.5945 0.7952 1.0
C C157 2 0.1172 0.8698 0.2826 1.0
C C158 2 0.1266 0.8596 0.7759 1.0
C C159 2 0.1273 0.2899 0.3498 1.0
C C160 2 0.1335 0.1310 0.2946 1.0
C C161 2 0.1352 0.4312 0.8465 1.0
C C162 2 0.1428 0.7908 0.4285 1.0
C C163 2 0.1432 0.0772 0.0722 1.0
C C164 2 0.1442 0.2482 0.4021 1.0
C C165 2 0.1494 0.8764 0.0174 1.0
C C166 2 0.1594 0.9474 0.3050 1.0
C C167 2 0.1699 0.7785 0.2733 1.0
C C168 2 0.1794 0.8929 0.4462 1.0
C C169 2 0.1809 0.5147 0.8155 1.0
C C170 2 0.1825 0.9000 0.5034 1.0
C C171 2 0.1862 0.5654 0.1177 1.0
C C172 2 0.1890 0.1647 0.9193 1.0
C C173 2 0.1906 0.3678 0.6937 1.0
C C174 2 0.1968 0.9751 0.0033 1.0
C C175 2 0.2021 0.4991 0.9237 1.0
C C176 2 0.2108 0.9865 0.9474 1.0
C C177 2 0.2131 0.0051 0.5200 1.0
C C178 2 0.2180 0.6919 0.8427 1.0
C C179 2 0.2183 0.3257 0.3252 1.0
C C180 2 0.2291 0.2920 0.7183 1.0
C C181 2 0.2309 0.0455 0.0989 1.0
C C182 2 0.2323 0.5777 0.0661 1.0
C C183 2 0.2401 0.4267 0.5123 1.0
C C184 2 0.2404 0.4540 0.6817 1.0
C C185 2 0.2407 0.0800 0.1528 1.0
C C186 2 0.2537 0.9427 0.3188 1.0
C C187 2 0.2557 0.5812 0.8454 1.0
C C188 2 0.2594 0.7722 0.2862 1.0
C C189 2 0.2614 0.4150 0.3480 1.0
C C190 2 0.2634 0.0762 0.9319 1.0
C C191 2 0.2659 0.5477 0.8993 1.0
C C192 2 0.2758 0.1898 0.1553 1.0
C C193 2 0.2852 0.4882 0.0511 1.0
C C194 2 0.2963 0.9981 0.0748 1.0
C C195 2 0.2988 0.3304 0.5190 1.0
C C196 2 0.2988 0.4760 0.9945 1.0
C C197 2 0.3019 0.8522 0.3088 1.0
C C198 2 0.3034 0.0653 0.8812 1.0
C C199 2 0.3041 0.6680 0.0766 1.0
C C200 2 0.3057 0.9778 0.6687 1.0
C C201 2 0.3170 0.0167 0.1838 1.0
C C202 2 0.3179 0.8653 0.6839 1.0
C C203 2 0.3206 0.2951 0.7312 1.0
C C204 2 0.3219 0.3161 0.5761 1.0
C C205 2 0.3343 0.4592 0.6969 1.0
C C206 2 0.3457 0.3754 0.9809 1.0
C C207 2 0.3532 0.5788 0.9255 1.0
C C208 2 0.3604 0.9322 0.1529 1.0
C C209 2 0.3652 0.6436 0.7033 1.0
C C210 2 0.3675 0.3641 0.2163 1.0
C C211 2 0.3710 0.7841 0.6020 1.0
C C212 2 0.3756 0.3843 0.7202 1.0
C C213 2 0.3815 0.0942 0.2024 1.0
C C214 2 0.3815 0.4723 0.0753 1.0
C C215 2 0.3837 0.2214 0.5839 1.0
C C216 2 0.3843 0.9684 0.0991 1.0
C C217 2 0.3898 0.3353 0.4910 1.0
C C218 2 0.3929 0.6753 0.3906 1.0
C C219 2 0.3966 0.8134 0.6563 1.0
C C220 2 0.4046 0.1427 0.4291 1.0
C C221 2 0.4128 0.2802 0.1929 1.0
C C222 2 0.4180 0.4485 0.2264 1.0
C C223 2 0.4247 0.3775 0.0624 1.0
C C224 2 0.4374 0.3601 0.0057 1.0
C C225 2 0.4403 0.7191 0.6842 1.0
C C226 2 0.4442 0.8703 0.8103 1.0
C C227 2 0.4473 0.8859 0.1811 1.0
C C228 2 0.4527 0.7402 0.5756 1.0
C C229 2 0.4536 0.2463 0.4986 1.0
C C230 2 0.4582 0.6392 0.4353 1.0
C C231 2 0.4701 0.5499 0.6576 1.0
C C232 2 0.4734 0.7834 0.1637 1.0
C C233 2 0.4764 0.2297 0.5540 1.0
C C234 2 0.4785 0.1834 0.4007 1.0
C C235 2 0.4813 0.2556 0.9899 1.0
C C236 2 0.4896 0.9543 0.7865 1.0
C C237 2 0.4931 0.5467 0.4208 1.0
C C238 2 0.4937 0.1557 0.3456 1.0
C C239 2 0.4947 0.7855 0.8202 1.0
N N240 2 0.1093 0.0379 0.3161 1.0
N N241 2 0.1361 0.6891 0.8147 1.0
N N242 2 0.3608 0.1881 0.1828 1.0
N N243 2 0.3871 0.5481 0.6848 1.0
O O244 2 0.0056 0.4715 0.6346 1.0
O O245 2 0.0426 0.2563 0.4746 1.0
O O246 2 0.0527 0.5802 0.7649 1.0
O O247 2 0.0790 0.1183 0.0903 1.0
O O248 2 0.1124 0.6908 0.5258 1.0
O O249 2 0.1454 0.0565 0.0222 1.0
O O250 2 0.1787 0.6305 0.5952 1.0
O O251 2 0.1933 0.1399 0.2640 1.0
O O252 2 0.2065 0.4742 0.9731 1.0
O O253 2 0.2404 0.2601 0.1369 1.0
O O254 2 0.2531 0.7625 0.8607 1.0
O O255 2 0.2902 0.9736 0.0253 1.0
O O256 2 0.3006 0.6616 0.7304 1.0
O O257 2 0.3388 0.0931 0.4128 1.0
O O258 2 0.3513 0.5580 0.9761 1.0
O O259 2 0.4095 0.1540 0.4799 1.0
O O260 2 0.4175 0.6192 0.9074 1.0
O O261 2 0.4465 0.0821 0.2322 1.0
O O262 2 0.4584 0.7662 0.5269 1.0
O O263 2 0.4973 0.9711 0.3603 1.0
]
|
[0.078,0.078,0.142,0.142,0.217,0.222,0.217,0.217,0.239,0.211,0.239,0.211,0.217,0.262,0.222,0.222,0.167,0.248,0.248,0.167,1.0,0.996,0.845,0.837,0.772,0.761,0.726,0.712,0.693,0.69,0.684,0.677,0.664,0.658,0.654,0.652,0.652,0.649,0.648,0.636]
|
COD
|
2218832
|
C10H10N2O8
|
data_[H20C20N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4069]
_cell_length_b [9.4254]
_cell_length_c [9.6922]
_cell_angle_alpha [82.8430]
_cell_angle_beta [87.4960]
_cell_angle_gamma [73.4510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C5NO4]
_chemical_formula_sum '[H20 C20 N4 O16]'
_cell_volume [556.6519]
_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 0.0020 0.0200 0.3122 1.0
H H1 2 0.0250 0.6860 0.0580 1.0
H H2 2 0.0260 0.4960 0.6220 1.0
H H3 2 0.1760 0.5565 0.0657 1.0
H H4 2 0.1800 0.0209 0.8645 1.0
H H5 2 0.2410 0.6810 0.2530 1.0
H H6 2 0.2530 0.1010 0.7600 1.0
H H7 2 0.3070 0.1382 0.5102 1.0
H H8 2 0.3200 0.6187 0.8236 1.0
H H9 2 0.4580 0.8380 0.0895 1.0
C C10 2 0.1770 0.1259 0.2507 1.0
C C11 2 0.2058 0.6027 0.5673 1.0
C C12 2 0.3421 0.1924 0.3008 1.0
C C13 2 0.3597 0.6720 0.6153 1.0
C C14 2 0.3804 0.1865 0.4415 1.0
C C15 2 0.3977 0.6663 0.7572 1.0
C C16 2 0.4170 0.7546 0.3687 1.0
C C17 2 0.4302 0.2691 0.0471 1.0
C C18 2 0.4563 0.2641 0.2014 1.0
C C19 2 0.4673 0.7472 0.5163 1.0
N N20 2 0.1657 0.6069 0.4368 1.0
N N21 2 0.2739 0.6822 0.3412 1.0
O O22 2 0.0795 0.0604 0.3521 1.0
O O23 2 0.1074 0.5324 0.6647 1.0
O O24 2 0.1376 0.1342 0.1281 1.0
O O25 2 0.1469 0.0667 0.7841 1.0
O O26 2 0.1483 0.6425 0.0905 1.0
O O27 2 0.3151 0.3765 0.9777 1.0
O O28 2 0.4429 0.8497 0.0023 1.0
O O29 2 0.4978 0.8249 0.2732 1.0
]
|
[0.308,0.317,0.636,0.336,0.84,0.361,0.446,0.924,0.427,0.636,1.0,0.436,0.51,0.365,0.556,0.592,0.925,0.594,0.479,0.237,1.0,0.532,0.278,0.268,0.179,0.175,0.173,0.164,0.138,0.134,0.125,0.125,0.123,0.12,0.108,0.104,0.104,0.103,0.103,0.1]
|
COD
|
2232346
|
C29H28N4O2
|
data_[H56C58N8O4]
loop_
_atom_type_symbol
_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 [9.3157]
_cell_length_b [10.5376]
_cell_length_c [13.4474]
_cell_angle_alpha [101.3380]
_cell_angle_beta [100.0870]
_cell_angle_gamma [100.5700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C29(N2O)2]
_chemical_formula_sum '[H56 C58 N8 O4]'
_cell_volume [1241.4186]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0018 0.7772 0.5011 1.0
H H1 2 0.0462 0.1162 0.8528 1.0
H H2 2 0.0736 0.7088 0.7015 1.0
H H3 2 0.0762 0.0114 0.2883 1.0
H H4 2 0.0881 0.4770 0.4175 1.0
H H5 2 0.1365 0.7114 0.5399 1.0
H H6 2 0.1409 0.2645 0.9054 1.0
H H7 2 0.1688 0.8661 0.5407 1.0
H H8 2 0.1714 0.3264 0.2002 1.0
H H9 2 0.1740 0.3854 0.0994 1.0
H H10 2 0.2096 0.4754 0.8890 1.0
H H11 2 0.2172 0.6856 0.8527 1.0
H H12 2 0.2183 0.2325 0.3879 1.0
H H13 2 0.2226 0.0883 0.7447 1.0
H H14 2 0.2631 0.0179 0.4802 1.0
H H15 2 0.2790 0.4672 0.2091 1.0
H H16 2 0.2992 0.1158 0.8657 1.0
H H17 2 0.3134 0.7327 0.3222 1.0
H H18 2 0.3289 0.4567 0.5042 1.0
H H19 2 0.3305 0.6819 0.4273 1.0
H H20 2 0.3593 0.8377 0.4323 1.0
H H21 2 0.3719 0.2376 0.5906 1.0
H H22 2 0.3922 0.3874 0.0154 1.0
H H23 2 0.4263 0.6745 0.6218 1.0
H H24 2 0.4383 0.2514 0.8158 1.0
H H25 2 0.4735 0.6757 0.9403 1.0
H H26 2 0.4773 0.4566 0.7067 1.0
H H27 2 0.4896 0.5343 0.8793 1.0
C C28 2 0.0294 0.4868 0.3554 1.0
C C29 2 0.0382 0.6104 0.3333 1.0
C C30 2 0.0520 0.3776 0.7561 1.0
C C31 2 0.0671 0.6231 0.7153 1.0
C C32 2 0.0752 0.8342 0.3252 1.0
C C33 2 0.1077 0.7780 0.5036 1.0
C C34 2 0.1114 0.1942 0.8402 1.0
C C35 2 0.1180 0.9723 0.3411 1.0
C C36 2 0.1328 0.7454 0.3925 1.0
C C37 2 0.1492 0.4855 0.8277 1.0
C C38 2 0.1505 0.9230 0.9676 1.0
C C39 2 0.1534 0.6090 0.8051 1.0
C C40 2 0.2169 0.0561 0.4283 1.0
C C41 2 0.2347 0.3781 0.1644 1.0
C C42 2 0.2503 0.1553 0.8118 1.0
C C43 2 0.2518 0.1943 0.4436 1.0
C C44 2 0.2568 0.9501 0.0630 1.0
C C45 2 0.2988 0.8420 0.0990 1.0
C C46 2 0.2991 0.7498 0.3937 1.0
C C47 2 0.3202 0.0814 0.1173 1.0
C C48 2 0.3337 0.2774 0.5372 1.0
C C49 2 0.3579 0.3094 0.1408 1.0
C C50 2 0.3637 0.4162 0.5581 1.0
C C51 2 0.4208 0.1363 0.2139 1.0
C C52 2 0.4412 0.4972 0.6531 1.0
C C53 2 0.4461 0.2766 0.2347 1.0
C C54 2 0.4554 0.3777 0.0787 1.0
C C55 2 0.4696 0.6364 0.6748 1.0
C C56 2 0.4883 0.0656 0.2814 1.0
N N57 2 0.0276 0.2422 0.7587 1.0
N N58 2 0.0647 0.9013 0.8900 1.0
N N59 2 0.3341 0.7536 0.1266 1.0
N N60 2 0.4521 0.9861 0.6615 1.0
O O61 2 0.2821 0.1771 0.0728 1.0
O O62 2 0.3507 0.2699 0.8038 1.0
]
|
[0.24,0.322,0.22,0.24,0.37,0.15,0.265,0.232,0.282,0.347,0.422,0.322,0.408,0.484,0.277,0.324,0.217,0.362,0.53,0.458,1.0,0.425,0.306,0.267,0.264,0.244,0.217,0.17,0.17,0.162,0.156,0.129,0.127,0.123,0.12,0.12,0.119,0.118,0.116,0.116]
|
COD
|
2233962
|
C14H15N3O5
|
data_[H60C56N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6448]
_cell_length_b [21.4050]
_cell_length_c [9.6799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N3O5]
_chemical_formula_sum '[H60 C56 N12 O20]'
_cell_volume [1342.1242]
_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 0.0490 0.0564 0.2494 1.0
H H1 4 0.1142 0.0063 0.1620 1.0
H H2 4 0.1343 0.2139 0.8462 1.0
H H3 4 0.1530 0.6722 0.3670 1.0
H H4 4 0.1680 0.0956 0.4660 1.0
H H5 4 0.2286 0.1446 0.0605 1.0
H H6 4 0.2680 0.5952 0.5790 1.0
H H7 4 0.2757 0.0584 0.2788 1.0
H H8 4 0.2760 0.6348 0.3360 1.0
H H9 4 0.3030 0.5590 0.1440 1.0
H H10 4 0.3078 0.0081 0.8105 1.0
H H11 4 0.3162 0.0424 0.0399 1.0
H H12 4 0.3702 0.6863 0.6981 1.0
H H13 4 0.4344 0.7048 0.1375 1.0
H H14 4 0.4483 0.7473 0.9221 1.0
C C15 4 0.1619 0.1520 0.6980 1.0
C C16 4 0.1629 0.0310 0.2613 1.0
C C17 4 0.1688 0.1719 0.8385 1.0
C C18 4 0.2120 0.0901 0.6820 1.0
C C19 4 0.2251 0.1313 0.9655 1.0
C C20 4 0.2388 0.5118 0.9038 1.0
C C21 4 0.2709 0.0501 0.8152 1.0
C C22 4 0.2763 0.0706 0.9523 1.0
C C23 4 0.2993 0.5778 0.9065 1.0
C C24 4 0.3129 0.6061 0.7796 1.0
C C25 4 0.3457 0.6180 0.0397 1.0
C C26 4 0.3653 0.6685 0.7858 1.0
C C27 4 0.4019 0.6797 0.0459 1.0
C C28 4 0.4106 0.7047 0.9184 1.0
N N29 4 0.1003 0.1980 0.5711 1.0
N N30 4 0.2027 0.0685 0.5450 1.0
N N31 4 0.2538 0.0080 0.5372 1.0
O O32 4 0.0670 0.2477 0.0953 1.0
O O33 4 0.0832 0.1820 0.4411 1.0
O O34 4 0.2418 0.6433 0.4035 1.0
O O35 4 0.2754 0.5706 0.6498 1.0
O O36 4 0.3371 0.5968 0.1683 1.0
]
|
[0.286,0.278,0.309,0.389,0.32,0.649,0.589,0.245,0.449,0.825,0.604,0.654,0.511,0.914,0.624,0.778,0.496,0.49,0.57,0.973,1.0,0.813,0.586,0.572,0.516,0.316,0.198,0.156,0.144,0.144,0.14,0.138,0.133,0.132,0.121,0.119,0.115,0.114,0.097,0.096]
|
COD
|
2229667
|
C21H16ClN5O4S
|
data_[H32C42S2N10Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4604]
_cell_length_b [10.1634]
_cell_length_c [16.9901]
_cell_angle_alpha [105.2640]
_cell_angle_beta [92.1030]
_cell_angle_gamma [97.3630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21SN5ClO4]
_chemical_formula_sum '[H32 C42 S2 N10 Cl2 O8]'
_cell_volume [1064.4395]
_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 0.0100 0.6968 0.9201 1.0
H H1 2 0.0218 0.1478 0.0515 1.0
H H2 2 0.0623 0.2345 0.4832 1.0
H H3 2 0.0642 0.2424 0.9926 1.0
H H4 2 0.1990 0.0068 0.3715 1.0
H H5 2 0.2043 0.6436 0.6974 1.0
H H6 2 0.2063 0.0950 0.7602 1.0
H H7 2 0.2230 0.7777 0.6053 1.0
H H8 2 0.2491 0.9218 0.8368 1.0
H H9 2 0.2891 0.0981 0.2639 1.0
H H10 2 0.2938 0.1839 0.6519 1.0
H H11 2 0.3719 0.3693 0.4760 1.0
H H12 2 0.3960 0.5035 0.3843 1.0
H H13 2 0.4277 0.4916 0.0811 1.0
H H14 2 0.4362 0.3903 0.8517 1.0
H H15 2 0.4621 0.8619 0.8355 1.0
C C16 2 0.0224 0.7770 0.9660 1.0
C C17 2 0.0713 0.2859 0.4452 1.0
C C18 2 0.0893 0.6410 0.6622 1.0
C C19 2 0.0970 0.4422 0.3365 1.0
C C20 2 0.1000 0.7203 0.6070 1.0
C C21 2 0.1633 0.6532 0.1928 1.0
C C22 2 0.2332 0.5492 0.2248 1.0
C C23 2 0.2562 0.3678 0.4414 1.0
C C24 2 0.2718 0.4479 0.3869 1.0
C C25 2 0.2937 0.9281 0.0630 1.0
C C26 2 0.3184 0.9861 0.3446 1.0
C C27 2 0.3265 0.0743 0.7339 1.0
C C28 2 0.3664 0.7209 0.9688 1.0
C C29 2 0.3727 0.0406 0.2802 1.0
C C30 2 0.3787 0.1282 0.6694 1.0
C C31 2 0.3992 0.4669 0.1960 1.0
C C32 2 0.3994 0.9437 0.8357 1.0
C C33 2 0.4433 0.9013 0.3682 1.0
C C34 2 0.4501 0.9898 0.7600 1.0
C C35 2 0.4800 0.4891 0.8697 1.0
C C36 2 0.4848 0.0589 0.9095 1.0
S S37 2 0.2533 0.5733 0.8938 1.0
N N38 2 0.0422 0.3868 0.7060 1.0
N N39 2 0.1021 0.5327 0.2832 1.0
N N40 2 0.2320 0.8127 0.9979 1.0
N N41 2 0.3637 0.1473 0.9421 1.0
N N42 2 0.4389 0.2620 0.0053 1.0
Cl Cl43 2 0.3720 0.8279 0.4470 1.0
O O44 2 0.0096 0.3104 0.7611 1.0
O O45 2 0.1739 0.0078 0.0921 1.0
O O46 2 0.2131 0.7086 0.1409 1.0
O O47 2 0.4372 0.3734 0.2233 1.0
]
|
[0.293,0.263,0.172,0.233,0.294,0.316,0.473,0.325,0.217,0.401,0.356,0.587,0.422,0.318,0.342,0.24,0.219,0.36,0.25,0.342,1.0,0.555,0.514,0.445,0.41,0.359,0.271,0.252,0.235,0.234,0.231,0.227,0.213,0.21,0.208,0.205,0.202,0.193,0.187,0.186]
|
COD
|
1542844
|
C46H46Cl2N4O12
|
data_[H46C46N4Cl2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8254]
_cell_length_b [7.3994]
_cell_length_c [25.6667]
_cell_angle_alpha [81.7407]
_cell_angle_beta [87.3676]
_cell_angle_gamma [81.4020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C23N2ClO6]
_chemical_formula_sum '[H46 C46 N4 Cl2 O12]'
_cell_volume [1082.2303]
_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 0.0174 0.9184 0.0899 1.0
H H1 2 0.0242 0.2844 0.8544 1.0
H H2 2 0.0451 0.7691 0.9479 1.0
H H3 2 0.0682 0.2828 0.9653 1.0
H H4 2 0.1176 0.6279 0.8016 1.0
H H5 2 0.1185 0.9930 0.3196 1.0
H H6 2 0.1342 0.9886 0.2587 1.0
H H7 2 0.1533 0.5366 0.1611 1.0
H H8 2 0.1646 0.7659 0.0266 1.0
H H9 2 0.1824 0.6978 0.4291 1.0
H H10 2 0.1931 0.6916 0.5874 1.0
H H11 2 0.1964 0.1230 0.0380 1.0
H H12 2 0.2130 0.2652 0.6965 1.0
H H13 2 0.2168 0.0205 0.9396 1.0
H H14 2 0.2286 0.7313 0.1611 1.0
H H15 2 0.2527 0.9649 0.8111 1.0
H H16 2 0.3031 0.4425 0.0665 1.0
H H17 2 0.3203 0.8636 0.2953 1.0
H H18 2 0.3472 0.9303 0.3795 1.0
H H19 2 0.3778 0.9340 0.5419 1.0
H H20 2 0.4722 0.6984 0.9409 1.0
H H21 2 0.4755 0.0596 0.7973 1.0
H H22 2 0.4967 0.4230 0.6540 1.0
C C23 2 0.0310 0.1342 0.0328 1.0
C C24 2 0.0490 0.0415 0.9445 1.0
C C25 2 0.0960 0.1421 0.3909 1.0
C C26 2 0.1030 0.6610 0.1680 1.0
C C27 2 0.1040 0.8174 0.4246 1.0
C C28 2 0.1200 0.1421 0.5529 1.0
C C29 2 0.1220 0.8138 0.5852 1.0
C C30 2 0.1430 0.4268 0.7552 1.0
C C31 2 0.1970 0.5845 0.7725 1.0
C C32 2 0.2030 0.9580 0.3960 1.0
C C33 2 0.2170 0.2889 0.3621 1.0
C C34 2 0.2220 0.9812 0.2898 1.0
C C35 2 0.2310 0.9597 0.5573 1.0
C C36 2 0.2530 0.3676 0.7094 1.0
C C37 2 0.3660 0.1285 0.2835 1.0
C C38 2 0.3700 0.6803 0.7467 1.0
C C39 2 0.4020 0.4358 0.9412 1.0
C C40 2 0.4190 0.9419 0.8041 1.0
C C41 2 0.4220 0.4630 0.6840 1.0
C C42 2 0.4610 0.1744 0.1466 1.0
C C43 2 0.4640 0.8429 0.7551 1.0
C C44 2 0.4640 0.4064 0.0766 1.0
C C45 2 0.4830 0.6169 0.7021 1.0
N N46 2 0.0130 0.8099 0.0228 1.0
N N47 2 0.3580 0.2648 0.3172 1.0
Cl Cl48 2 0.2573 0.3183 0.5183 1.0
O O49 2 0.0277 0.6580 0.2219 1.0
O O50 2 0.1939 0.4596 0.9284 1.0
O O51 2 0.2237 0.4284 0.3813 1.0
O O52 2 0.3516 0.0871 0.1245 1.0
O O53 2 0.4726 0.3531 0.1326 1.0
O O54 2 0.4924 0.7068 0.0337 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2217287
|
H6Na3NpO8
|
data_[Na6Np2H12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8166]
_cell_length_b [7.7703]
_cell_length_c [6.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Np(H3O4)2]
_chemical_formula_sum '[Na6 Np2 H12 O16]'
_cell_volume [381.6037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1419 0.6788 0.0946 1.0
Na Na1 2 0.5000 0.0000 0.5000 1.0
Np Np2 2 0.5000 0.0000 0.0000 1.0
H H3 4 0.0710 0.0720 0.8540 1.0
H H4 4 0.1080 0.5070 0.7140 1.0
H H5 4 0.2850 0.1930 0.1510 1.0
O O6 4 0.0287 0.5568 0.7522 1.0
O O7 4 0.2756 0.0902 0.1270 1.0
O O8 4 0.3418 0.0606 0.7179 1.0
O O9 4 0.3789 0.7154 0.4578 1.0
]
|
[0.368,0.527,0.45,0.522,0.254,0.328,0.658,0.408,0.71,0.587,0.568,0.451,0.207,0.3,0.364,0.545,0.618,0.519,0.275,0.186,1.0,0.906,0.892,0.668,0.616,0.581,0.546,0.535,0.528,0.521,0.516,0.472,0.47,0.468,0.452,0.441,0.437,0.43,0.427,0.423]
|
COD
|
2218404
|
C18H18O2S
|
data_[H72C72S4O8]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [12.0402]
_cell_length_b [19.6730]
_cell_length_c [6.4399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H18C18SO2]
_chemical_formula_sum '[H72 C72 S4 O8]'
_cell_volume [1525.3989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0081 0.5798 0.1163 1.0
H H1 4 0.0256 0.0336 0.6668 1.0
H H2 4 0.0444 0.2536 0.5868 1.0
H H3 4 0.0899 0.3171 0.1300 1.0
H H4 4 0.0975 0.8295 0.2095 1.0
H H5 4 0.1257 0.1963 0.6761 1.0
H H6 4 0.1266 0.3950 0.8640 1.0
H H7 4 0.1314 0.5521 0.5812 1.0
H H8 4 0.1436 0.9057 0.1986 1.0
H H9 4 0.1672 0.8600 0.3994 1.0
H H10 4 0.1738 0.2552 0.5304 1.0
H H11 4 0.1811 0.6342 0.1264 1.0
H H12 4 0.1844 0.9703 0.6061 1.0
H H13 4 0.1862 0.4797 0.6296 1.0
H H14 4 0.1935 0.5396 0.7975 1.0
H H15 4 0.2047 0.4862 0.2344 1.0
H H16 4 0.2102 0.9297 0.8160 1.0
H H17 4 0.2196 0.7126 0.3923 1.0
C C18 4 0.0073 0.8961 0.3879 1.0
C C19 4 0.0076 0.1820 0.2252 1.0
C C20 4 0.0237 0.6120 0.2224 1.0
C C21 4 0.0353 0.3269 0.0279 1.0
C C22 4 0.0366 0.1302 0.0731 1.0
C C23 4 0.0539 0.0526 0.7916 1.0
C C24 4 0.0563 0.3731 0.8706 1.0
C C25 4 0.0685 0.7049 0.5322 1.0
C C26 4 0.0882 0.1833 0.3720 1.0
C C27 4 0.1098 0.2256 0.5569 1.0
C C28 4 0.1131 0.8706 0.2903 1.0
C C29 4 0.1266 0.6441 0.2287 1.0
C C30 4 0.1362 0.1036 0.1471 1.0
C C31 4 0.1494 0.6907 0.3858 1.0
C C32 4 0.1552 0.0274 0.8689 1.0
C C33 4 0.1937 0.5289 0.6488 1.0
C C34 4 0.1989 0.0526 0.0539 1.0
C C35 4 0.2167 0.9736 0.7454 1.0
S S36 4 0.1032 0.7596 0.7469 1.0
O O37 4 0.1688 0.1354 0.3280 1.0
O O38 4 0.2112 0.7932 0.6963 1.0
]
|
[0.459,0.459,0.1,0.251,0.251,0.096,0.368,0.368,0.456,0.397,0.4,0.447,0.912,0.335,0.289,0.447,0.912,0.4,0.224,0.35,1.0,0.824,0.705,0.599,0.597,0.48,0.433,0.405,0.326,0.3,0.289,0.276,0.27,0.269,0.266,0.256,0.251,0.243,0.226,0.222]
|
COD
|
2232434
|
C16H14N3O7V
|
data_[V2H28C32N6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [6.4100]
_cell_length_b [10.2530]
_cell_length_c [13.4900]
_cell_angle_alpha [71.1110]
_cell_angle_beta [87.9980]
_cell_angle_gamma [86.4730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VH14C16N3O7]
_chemical_formula_sum '[V2 H28 C32 N6 O14]'
_cell_volume [837.1466]
_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
[
V V0 2 0.3338 0.7589 0.6467 1.0
H H1 2 0.0856 0.7146 0.9231 1.0
H H2 2 0.1167 0.1119 0.6984 1.0
H H3 2 0.1356 0.0201 0.3349 1.0
H H4 2 0.1938 0.8791 0.0421 1.0
H H5 2 0.2013 0.5992 0.4835 1.0
H H6 2 0.2353 0.4053 0.0448 1.0
H H7 2 0.2414 0.1844 0.4903 1.0
H H8 2 0.2655 0.6893 0.3699 1.0
H H9 2 0.2931 0.2830 0.5529 1.0
H H10 2 0.3764 0.5434 0.4213 1.0
H H11 2 0.4103 0.5999 0.2390 1.0
H H12 2 0.4255 0.1440 0.5699 1.0
H H13 2 0.4393 0.0173 0.0722 1.0
H H14 2 0.4649 0.5390 0.0898 1.0
C C15 2 0.0009 0.5759 0.7423 1.0
C C16 2 0.0030 0.0865 0.7439 1.0
C C17 2 0.0182 0.8725 0.1698 1.0
C C18 2 0.0354 0.3850 0.1689 1.0
C C19 2 0.1051 0.7005 0.8586 1.0
C C20 2 0.1420 0.5053 0.2847 1.0
C C21 2 0.1464 0.9932 0.2753 1.0
C C22 2 0.1817 0.9088 0.1004 1.0
C C23 2 0.2115 0.4297 0.1050 1.0
C C24 2 0.2465 0.5969 0.4155 1.0
C C25 2 0.3119 0.0331 0.2059 1.0
C C26 2 0.3148 0.5465 0.2215 1.0
C C27 2 0.3279 0.9905 0.1191 1.0
C C28 2 0.3481 0.5094 0.1321 1.0
C C29 2 0.3516 0.2193 0.5194 1.0
C C30 2 0.4685 0.1207 0.2264 1.0
N N31 2 0.1433 0.2126 0.8496 1.0
N N32 2 0.2573 0.7590 0.7989 1.0
N N33 2 0.3794 0.8370 0.8399 1.0
O O34 2 0.0923 0.5358 0.3733 1.0
O O35 2 0.1239 0.2504 0.9257 1.0
O O36 2 0.1727 0.6105 0.6831 1.0
O O37 2 0.1922 0.8862 0.5828 1.0
O O38 2 0.2866 0.2421 0.7875 1.0
O O39 2 0.4433 0.1535 0.3120 1.0
O O40 2 0.4898 0.2869 0.4393 1.0
]
|
[0.291,0.488,0.255,0.154,0.24,0.338,0.527,0.599,0.209,0.337,0.449,0.146,0.189,0.192,0.265,0.211,0.294,0.388,0.623,0.507,1.0,0.271,0.183,0.151,0.142,0.129,0.125,0.122,0.111,0.108,0.095,0.093,0.092,0.086,0.079,0.075,0.074,0.072,0.071,0.064]
|
COD
|
2234981
|
C26H49CrMnN12O7S5
|
data_[Mn4Cr4H196C104S20N48O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.3270]
_cell_length_b [17.7420]
_cell_length_c [17.2780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnCrH49C26S5N12O7]
_chemical_formula_sum '[Mn4 Cr4 H196 C104 S20 N48 O28]'
_cell_volume [4404.9006]
_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 0.2938 0.7188 0.2383 1.0
Cr Cr1 4 0.2288 0.2157 0.2316 1.0
H H2 4 0.0050 0.6443 0.3358 1.0
H H3 4 0.0133 0.5980 0.6873 1.0
H H4 4 0.0136 0.0594 0.1898 1.0
H H5 4 0.0353 0.5811 0.4033 1.0
H H6 4 0.0388 0.1828 0.0083 1.0
H H7 4 0.0513 0.1659 0.8107 1.0
H H8 4 0.0566 0.6723 0.7341 1.0
H H9 4 0.0672 0.5012 0.1177 1.0
H H10 4 0.0694 0.1132 0.9679 1.0
H H11 4 0.0918 0.0546 0.5580 1.0
H H12 4 0.0976 0.7368 0.5675 1.0
H H13 4 0.1116 0.1930 0.9639 1.0
H H14 4 0.1180 0.0149 0.7986 1.0
H H15 4 0.1288 0.6944 0.3092 1.0
H H16 4 0.1311 0.0686 0.6535 1.0
H H17 4 0.1455 0.6096 0.1371 1.0
H H18 4 0.1567 0.5145 0.8603 1.0
H H19 4 0.1598 0.0072 0.8949 1.0
H H20 4 0.1940 0.5077 0.7868 1.0
H H21 4 0.2180 0.5187 0.3409 1.0
H H22 4 0.2372 0.6006 0.9743 1.0
H H23 4 0.2482 0.6176 0.7564 1.0
H H24 4 0.2529 0.0242 0.3740 1.0
H H25 4 0.2596 0.0545 0.5655 1.0
H H26 4 0.2659 0.2073 0.5128 1.0
H H27 4 0.2886 0.6432 0.5988 1.0
H H28 4 0.2992 0.0576 0.6622 1.0
H H29 4 0.3036 0.6612 0.9587 1.0
H H30 4 0.3041 0.5892 0.5088 1.0
H H31 4 0.3237 0.5106 0.1158 1.0
H H32 4 0.3322 0.1511 0.4900 1.0
H H33 4 0.3366 0.6311 0.4436 1.0
H H34 4 0.3399 0.5792 0.9850 1.0
H H35 4 0.3454 0.1116 0.0818 1.0
H H36 4 0.3508 0.2381 0.4915 1.0
H H37 4 0.3608 0.0146 0.1823 1.0
H H38 4 0.4015 0.2178 0.7139 1.0
H H39 4 0.4067 0.5802 0.5112 1.0
H H40 4 0.4119 0.0668 0.0471 1.0
H H41 4 0.4279 0.7423 0.4817 1.0
H H42 4 0.4339 0.1509 0.0747 1.0
H H43 4 0.4342 0.5952 0.2325 1.0
H H44 4 0.4426 0.5325 0.6720 1.0
H H45 4 0.4554 0.0077 0.2561 1.0
H H46 4 0.4685 0.1065 0.6022 1.0
H H47 4 0.4719 0.7358 0.0752 1.0
H H48 4 0.4852 0.6851 0.8991 1.0
H H49 4 0.4941 0.1917 0.9578 1.0
H H50 4 0.4945 0.6550 0.8170 1.0
C C51 4 0.0083 0.6520 0.6870 1.0
C C52 4 0.0288 0.5939 0.3476 1.0
C C53 4 0.0390 0.2080 0.6304 1.0
C C54 4 0.0567 0.1663 0.9630 1.0
C C55 4 0.0938 0.7194 0.6170 1.0
C C56 4 0.1146 0.0308 0.6112 1.0
C C57 4 0.1256 0.1623 0.3479 1.0
C C58 4 0.1565 0.5154 0.3435 1.0
C C59 4 0.1585 0.6480 0.3153 1.0
C C60 4 0.1741 0.0613 0.1342 1.0
C C61 4 0.1996 0.5875 0.1351 1.0
C C62 4 0.2114 0.5153 0.8452 1.0
C C63 4 0.2699 0.6326 0.8114 1.0
C C64 4 0.2762 0.0250 0.6151 1.0
C C65 4 0.2870 0.6088 0.9537 1.0
C C66 4 0.3185 0.1358 0.8215 1.0
C C67 4 0.3291 0.1977 0.5172 1.0
C C68 4 0.3379 0.6766 0.6077 1.0
C C69 4 0.3552 0.6144 0.4999 1.0
C C70 4 0.3606 0.2211 0.6597 1.0
C C71 4 0.3953 0.1229 0.3477 1.0
C C72 4 0.4090 0.1043 0.0861 1.0
C C73 4 0.4271 0.0114 0.1972 1.0
C C74 4 0.4530 0.7230 0.5370 1.0
C C75 4 0.4637 0.6137 0.2856 1.0
C C76 4 0.4764 0.1569 0.6240 1.0
S S77 4 0.0641 0.6731 0.9162 1.0
S S78 4 0.0654 0.1309 0.4039 1.0
S S79 4 0.1517 0.5202 0.5895 1.0
S S80 4 0.3832 0.0612 0.8575 1.0
S S81 4 0.4663 0.0651 0.4146 1.0
N N82 4 0.0174 0.6812 0.6132 1.0
N N83 4 0.1107 0.2331 0.6626 1.0
N N84 4 0.1176 0.5894 0.3378 1.0
N N85 4 0.1676 0.1834 0.3092 1.0
N N86 4 0.1901 0.1206 0.1662 1.0
N N87 4 0.1966 0.5143 0.1178 1.0
N N88 4 0.2570 0.5866 0.8671 1.0
N N89 4 0.2747 0.1897 0.7927 1.0
N N90 4 0.3458 0.1635 0.2994 1.0
N N91 4 0.3829 0.6790 0.5546 1.0
N N92 4 0.3868 0.1927 0.6029 1.0
N N93 4 0.4621 0.0800 0.1678 1.0
O O94 4 0.1592 0.7332 0.6802 1.0
O O95 4 0.2312 0.6453 0.3022 1.0
O O96 4 0.2685 0.6287 0.1486 1.0
O O97 4 0.2835 0.2470 0.1471 1.0
O O98 4 0.3100 0.6951 0.8293 1.0
O O99 4 0.3609 0.7183 0.6692 1.0
O O100 4 0.4286 0.6709 0.3082 1.0
]
|
[0.24,0.241,0.296,0.274,0.406,0.321,0.254,0.262,0.316,0.414,0.467,0.296,0.419,0.233,0.137,0.266,0.544,0.32,0.356,0.285,1.0,0.98,0.611,0.608,0.572,0.449,0.438,0.43,0.386,0.37,0.361,0.36,0.344,0.308,0.307,0.304,0.289,0.274,0.268,0.256]
|
COD
|
2007902
|
C32H16IN8V
|
data_[V4H64C128I4N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P2_1/c]
_cell_length_a [13.1350]
_cell_length_b [10.3090]
_cell_length_c [21.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH16C32IN8]
_chemical_formula_sum '[V4 H64 C128 I4 N32]'
_cell_volume [2582.1655]
_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
[
V V0 4 0.2268 0.5383 0.5506 1.0
H H1 4 0.0340 0.1010 0.3110 1.0
H H2 4 0.0370 0.0460 0.7850 1.0
H H3 4 0.0700 0.0630 0.6230 1.0
H H4 4 0.1410 0.2400 0.3350 1.0
H H5 4 0.1550 0.6960 0.7940 1.0
H H6 4 0.1710 0.1750 0.4490 1.0
H H7 4 0.2010 0.5440 0.1140 1.0
H H8 4 0.2410 0.0140 0.5210 1.0
H H9 4 0.2470 0.7400 0.2310 1.0
H H10 4 0.2590 0.2080 0.7780 1.0
H H11 4 0.3700 0.5130 0.9030 1.0
H H12 4 0.3750 0.5830 0.2600 1.0
H H13 4 0.4060 0.0410 0.8480 1.0
H H14 4 0.4100 0.0420 0.3260 1.0
H H15 4 0.4650 0.6700 0.9860 1.0
H H16 4 0.4850 0.0840 0.7140 1.0
C C17 4 0.0239 0.6794 0.5444 1.0
C C18 4 0.0289 0.1828 0.5483 1.0
C C19 4 0.0350 0.0203 0.2315 1.0
C C20 4 0.0536 0.2162 0.4938 1.0
C C21 4 0.0590 0.1020 0.2867 1.0
C C22 4 0.0611 0.7333 0.4561 1.0
C C23 4 0.0878 0.0838 0.5947 1.0
C C24 4 0.0964 0.5292 0.6340 1.0
C C25 4 0.0984 0.0353 0.1950 1.0
C C26 4 0.1364 0.1495 0.4828 1.0
C C27 4 0.1417 0.1956 0.3058 1.0
C C28 4 0.1691 0.0167 0.5831 1.0
C C29 4 0.1821 0.1300 0.2146 1.0
C C30 4 0.1839 0.6563 0.4147 1.0
C C31 4 0.1927 0.0516 0.5286 1.0
C C32 4 0.2021 0.7307 0.3050 1.0
C C33 4 0.2071 0.2130 0.2711 1.0
C C34 4 0.2263 0.6538 0.3631 1.0
C C35 4 0.2324 0.1217 0.1675 1.0
C C36 4 0.2573 0.7008 0.2649 1.0
C C37 4 0.3042 0.5525 0.3812 1.0
C C38 4 0.3096 0.0048 0.9436 1.0
C C39 4 0.3335 0.5998 0.2828 1.0
C C40 4 0.3536 0.1986 0.1258 1.0
C C41 4 0.3593 0.5236 0.3407 1.0
C C42 4 0.3823 0.1549 0.0334 1.0
C C43 4 0.4241 0.5534 0.9047 1.0
C C44 4 0.4347 0.2066 0.6251 1.0
C C45 4 0.4435 0.5249 0.8482 1.0
C C46 4 0.4514 0.2329 0.5672 1.0
C C47 4 0.4753 0.6569 0.9489 1.0
C C48 4 0.4856 0.1010 0.6684 1.0
I I49 4 0.3798 0.7127 0.6256 1.0
N N50 4 0.0250 0.6249 0.6003 1.0
N N51 4 0.0927 0.6510 0.5135 1.0
N N52 4 0.1050 0.7376 0.4118 1.0
N N53 4 0.1786 0.0245 0.1189 1.0
N N54 4 0.2358 0.5584 0.4629 1.0
N N55 4 0.3145 0.1999 0.1715 1.0
N N56 4 0.3242 0.1156 0.0695 1.0
N N57 4 0.3769 0.1035 0.9751 1.0
]
|
[0.182,0.305,0.5,0.108,0.706,0.099,0.266,0.441,0.328,0.18,0.58,0.378,0.476,0.236,0.433,0.236,0.283,0.299,0.514,0.103,1.0,0.524,0.477,0.466,0.466,0.43,0.411,0.411,0.387,0.351,0.345,0.333,0.322,0.321,0.309,0.298,0.296,0.296,0.292,0.285]
|
COD
|
2218950
|
C7H7N3O3
|
data_[H28C28N12O12]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [16.3730]
_cell_length_b [6.5627]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C7(NO)3]
_chemical_formula_sum '[H28 C28 N12 O12]'
_cell_volume [859.0500]
_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 0.2034 0.1320 0.2020 1.0
H H1 4 0.0391 0.7500 0.4327 1.0
H H2 4 0.0681 0.7500 0.9269 1.0
H H3 4 0.1008 0.2500 0.5347 1.0
H H4 4 0.1221 0.7500 0.6609 1.0
H H5 4 0.2140 0.2500 0.3660 1.0
C C6 4 0.0165 0.7500 0.5394 1.0
C C7 4 0.0336 0.7500 0.8345 1.0
C C8 4 0.0501 0.2500 0.1436 1.0
C C9 4 0.0658 0.7500 0.6752 1.0
C C10 4 0.0668 0.2500 0.4416 1.0
C C11 4 0.0859 0.2500 0.9798 1.0
C C12 4 0.0993 0.2500 0.2836 1.0
N N13 4 0.1141 0.2500 0.8508 1.0
N N14 4 0.1871 0.2500 0.2630 1.0
N N15 4 0.2132 0.7500 0.1399 1.0
O O16 8 0.2343 0.5885 0.0718 1.0
O O17 4 0.1729 0.7500 0.2679 1.0
]
|
[0.626,0.332,0.475,0.504,0.48,0.393,0.995,0.636,0.308,0.275,0.81,0.636,0.681,0.412,0.622,0.998,0.192,0.375,0.462,0.327,1.0,0.889,0.727,0.65,0.542,0.54,0.414,0.371,0.368,0.361,0.348,0.32,0.315,0.305,0.285,0.268,0.26,0.257,0.231,0.228]
|
COD
|
2235263
|
C15H13NO3
|
data_[H26C30N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3769]
_cell_length_b [10.1050]
_cell_length_c [12.3200]
_cell_angle_alpha [70.8500]
_cell_angle_beta [82.8900]
_cell_angle_gamma [84.8700]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C15NO3]
_chemical_formula_sum '[H26 C30 N2 O6]'
_cell_volume [626.6338]
_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 0.0198 0.8268 0.3151 1.0
H H1 2 0.0462 0.9899 0.3978 1.0
H H2 2 0.0692 0.5803 0.7656 1.0
H H3 2 0.0780 0.5414 0.3834 1.0
H H4 2 0.1301 0.1234 0.0060 1.0
H H5 2 0.2248 0.1764 0.4205 1.0
H H6 2 0.2326 0.8423 0.8222 1.0
H H7 2 0.3032 0.5241 0.9195 1.0
H H8 2 0.3127 0.4998 0.3097 1.0
H H9 2 0.3332 0.2942 0.0412 1.0
H H10 2 0.4118 0.0294 0.8448 1.0
H H11 2 0.4134 0.7433 0.6875 1.0
H H12 2 0.4734 0.7018 0.2629 1.0
C C13 2 0.0165 0.7495 0.1373 1.0
C C14 2 0.0406 0.6137 0.2101 1.0
C C15 2 0.0821 0.4877 0.8135 1.0
C C16 2 0.1198 0.2155 0.9571 1.0
C C17 2 0.1824 0.8331 0.2685 1.0
C C18 2 0.1895 0.5749 0.3130 1.0
C C19 2 0.1942 0.0227 0.3531 1.0
C C20 2 0.2215 0.4547 0.9057 1.0
C C21 2 0.2397 0.3173 0.9782 1.0
C C22 2 0.3002 0.1345 0.3669 1.0
C C23 2 0.3006 0.9590 0.2757 1.0
C C24 2 0.3187 0.6980 0.3148 1.0
C C25 2 0.3788 0.8770 0.7769 1.0
C C26 2 0.4862 0.9890 0.7901 1.0
C C27 2 0.4873 0.8178 0.6974 1.0
N N28 2 0.4007 0.6773 0.4307 1.0
O O29 2 0.1296 0.8583 0.1538 1.0
O O30 2 0.2445 0.6648 0.5113 1.0
O O31 2 0.3792 0.3256 0.5615 1.0
]
|
[0.312,0.226,0.525,0.43,0.547,0.424,0.217,0.264,0.239,0.243,0.287,0.248,0.35,0.238,0.373,0.527,0.153,0.284,0.304,0.243,1.0,0.467,0.448,0.417,0.396,0.387,0.358,0.341,0.34,0.336,0.335,0.315,0.314,0.31,0.298,0.295,0.289,0.276,0.273,0.269]
|
COD
|
2237613
|
C16H11NO4
|
data_[H44C64N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9246]
_cell_length_b [10.0160]
_cell_length_c [26.1297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C16NO4]
_chemical_formula_sum '[H44 C64 N4 O16]'
_cell_volume [1276.2824]
_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 0.0483 0.1233 0.5688 1.0
H H1 4 0.0499 0.6797 0.6169 1.0
H H2 4 0.1159 0.5431 0.5477 1.0
H H3 4 0.1236 0.7164 0.7105 1.0
H H4 4 0.1825 0.1233 0.3590 1.0
H H5 4 0.2242 0.6261 0.3653 1.0
H H6 4 0.2285 0.5445 0.0212 1.0
H H7 4 0.2528 0.2063 0.2275 1.0
H H8 4 0.2939 0.0121 0.7957 1.0
H H9 4 0.3885 0.1681 0.4428 1.0
H H10 4 0.4011 0.7072 0.2040 1.0
C C11 4 0.1969 0.6175 0.6206 1.0
C C12 4 0.2034 0.0732 0.5835 1.0
C C13 4 0.2348 0.5370 0.5795 1.0
C C14 4 0.3114 0.5262 0.0555 1.0
C C15 4 0.3179 0.5545 0.7903 1.0
C C16 4 0.3237 0.7047 0.7112 1.0
C C17 4 0.3281 0.0978 0.6340 1.0
C C18 4 0.3322 0.2244 0.7096 1.0
C C19 4 0.3387 0.0734 0.3734 1.0
C C20 4 0.3706 0.6096 0.6680 1.0
C C21 4 0.3715 0.5640 0.3686 1.0
C C22 4 0.4138 0.0184 0.8274 1.0
C C23 4 0.4429 0.5262 0.8438 1.0
C C24 4 0.4451 0.6625 0.7651 1.0
C C25 4 0.4508 0.0530 0.0857 1.0
C C26 4 0.4600 0.1000 0.4232 1.0
N N27 4 0.4915 0.1388 0.0416 1.0
O O28 4 0.1184 0.0097 0.2686 1.0
O O29 4 0.2124 0.1961 0.6610 1.0
O O30 4 0.3034 0.7098 0.4547 1.0
O O31 4 0.3202 0.1359 0.0027 1.0
]
|
[0.308,0.295,0.202,0.197,0.326,0.2,0.637,0.249,0.479,0.621,0.226,0.228,0.275,0.437,0.409,0.282,0.513,0.406,0.457,0.463,1.0,0.711,0.699,0.251,0.206,0.161,0.156,0.136,0.135,0.131,0.129,0.125,0.121,0.102,0.099,0.099,0.097,0.094,0.094,0.088]
|
COD
|
2201368
|
C12H12N2O2
|
data_[H48C48N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4160]
_cell_length_b [11.2880]
_cell_length_c [12.0970]
_cell_angle_alpha [85.3900]
_cell_angle_beta [73.9700]
_cell_angle_gamma [83.3100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C6NO]
_chemical_formula_sum '[H48 C48 N8 O8]'
_cell_volume [1095.6078]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0182 0.8110 0.1655 1.0
H H1 2 0.0643 0.5302 0.3131 1.0
H H2 2 0.0670 0.0652 0.4139 1.0
H H3 2 0.0863 0.2515 0.6441 1.0
H H4 2 0.0985 0.3815 0.9176 1.0
H H5 2 0.0986 0.0145 0.9068 1.0
H H6 2 0.1179 0.5185 0.8956 1.0
H H7 2 0.1460 0.2121 0.0931 1.0
H H8 2 0.1556 0.3535 0.4258 0.5
H H9 2 0.1796 0.4176 0.4563 0.5
H H10 2 0.1952 0.6057 0.3370 1.0
H H11 2 0.1975 0.5848 0.2100 1.0
H H12 2 0.2298 0.4379 0.9619 1.0
H H13 2 0.2380 0.2976 0.3935 0.5
H H14 2 0.2738 0.9148 0.3476 1.0
H H15 2 0.2860 0.4258 0.4546 0.5
H H16 2 0.3059 0.1408 0.5286 1.0
H H17 2 0.3444 0.3059 0.3918 0.5
H H18 2 0.3490 0.0613 0.0294 1.0
H H19 2 0.3534 0.2417 0.8141 1.0
H H20 2 0.3684 0.3700 0.4223 0.5
H H21 2 0.3981 0.4639 0.6356 1.0
H H22 2 0.4032 0.4553 0.1294 1.0
H H23 2 0.4124 0.9111 0.1565 1.0
H H24 2 0.4196 0.9656 0.5975 1.0
H H25 2 0.4763 0.3170 0.8483 1.0
H H26 2 0.4898 0.3025 0.7181 1.0
C C27 2 0.0470 0.7507 0.7006 1.0
C C28 2 0.0702 0.1441 0.7869 1.0
C C29 2 0.0841 0.1549 0.2610 1.0
C C30 2 0.1237 0.0649 0.3362 1.0
C C31 2 0.1326 0.1814 0.6737 1.0
C C32 2 0.1401 0.0391 0.8300 1.0
C C33 2 0.1708 0.1522 0.1449 1.0
C C34 2 0.1760 0.4408 0.9011 1.0
C C35 2 0.1771 0.5498 0.2870 1.0
C C36 2 0.2219 0.5946 0.6818 1.0
C C37 2 0.2473 0.9746 0.2964 1.0
C C38 2 0.2588 0.6600 0.5736 1.0
C C39 2 0.2630 0.1147 0.6048 1.0
C C40 2 0.2669 0.3762 0.3997 1.0
C C41 2 0.2702 0.9708 0.7602 1.0
C C42 2 0.2917 0.0624 0.1070 1.0
C C43 2 0.3136 0.4889 0.6994 1.0
C C44 2 0.3301 0.9725 0.1831 1.0
C C45 2 0.3317 0.0102 0.6460 1.0
C C46 2 0.3440 0.8586 0.8005 1.0
C C47 2 0.3709 0.7154 0.9310 1.0
C C48 2 0.4009 0.4056 0.1949 1.0
C C49 2 0.4145 0.3105 0.7934 1.0
C C50 2 0.4859 0.6927 0.8223 1.0
N N51 2 0.0880 0.6569 0.7581 1.0
N N52 2 0.2892 0.4420 0.2884 1.0
N N53 2 0.2994 0.4175 0.7932 1.0
N N54 2 0.4615 0.7871 0.7431 1.0
O O55 2 0.1425 0.7598 0.5872 1.0
O O56 2 0.2803 0.8241 0.9158 1.0
O O57 2 0.3410 0.6613 0.0253 1.0
O O58 2 0.3624 0.6459 0.4814 1.0
]
|
[0.294,0.169,0.288,0.606,0.281,0.21,0.245,0.239,0.125,0.166,0.237,0.571,0.335,0.243,0.538,0.293,0.415,0.119,0.251,0.484,1.0,0.184,0.174,0.104,0.1,0.098,0.089,0.087,0.077,0.049,0.048,0.047,0.04,0.034,0.03,0.029,0.028,0.025,0.024,0.023]
|
COD
|
2223361
|
C15H23IrO7
|
data_[H46Ir2C30O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7853]
_cell_length_b [7.9461]
_cell_length_c [16.3620]
_cell_angle_alpha [77.2950]
_cell_angle_beta [77.9270]
_cell_angle_gamma [60.9180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23IrC15O7]
_chemical_formula_sum '[H46 Ir2 C30 O14]'
_cell_volume [856.6969]
_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 0.0101 0.8241 0.1309 1.0
H H1 2 0.0224 0.2819 0.1519 1.0
H H2 2 0.0244 0.7520 0.9299 1.0
H H3 2 0.0380 0.7318 0.4860 1.0
H H4 2 0.0591 0.3067 0.8978 1.0
H H5 2 0.0615 0.8647 0.8422 1.0
H H6 2 0.1427 0.3337 0.3707 1.0
H H7 2 0.1511 0.1529 0.3428 1.0
H H8 2 0.1759 0.8704 0.6595 1.0
H H9 2 0.1923 0.9525 0.5635 1.0
H H10 2 0.2009 0.1583 0.8351 1.0
H H11 2 0.2550 0.3352 0.5289 1.0
H H12 2 0.2742 0.0084 0.6275 1.0
H H13 2 0.2744 0.4616 0.9788 1.0
H H14 2 0.2784 0.4669 0.1544 1.0
H H15 2 0.3074 0.4781 0.5582 1.0
H H16 2 0.3172 0.9801 0.9994 1.0
H H17 2 0.3312 0.8038 0.9653 1.0
H H18 2 0.3341 0.1330 0.3776 1.0
Ir Ir19 2 0.3678 0.6210 0.2514 1.0
H H20 2 0.4003 0.3143 0.6813 1.0
H H21 2 0.4423 0.1885 0.7570 1.0
H H22 2 0.4718 0.3091 0.5092 1.0
H H23 2 0.4833 0.1602 0.0483 1.0
C C24 2 0.0184 0.5990 0.2220 1.0
C C25 2 0.0265 0.8459 0.3658 1.0
C C26 2 0.0653 0.7440 0.8707 1.0
C C27 2 0.0656 0.2464 0.8517 1.0
C C28 2 0.1094 0.7063 0.4332 1.0
C C29 2 0.1719 0.9807 0.6199 1.0
C C30 2 0.2260 0.2179 0.3450 1.0
C C31 2 0.2348 0.4738 0.2148 1.0
C C32 2 0.2748 0.5806 0.8582 1.0
C C33 2 0.2844 0.5342 0.4321 1.0
C C34 2 0.3079 0.2716 0.2559 1.0
C C35 2 0.3340 0.4020 0.5146 1.0
C C36 2 0.3548 0.4406 0.9274 1.0
C C37 2 0.4020 0.8478 0.9897 1.0
C C38 2 0.4627 0.7249 0.0700 1.0
O O39 2 0.0934 0.4206 0.7177 1.0
O O40 2 0.1042 0.8433 0.2871 1.0
O O41 2 0.3350 0.7800 0.1361 1.0
O O42 2 0.3579 0.5878 0.7846 1.0
O O43 2 0.4064 0.4697 0.3682 1.0
O O44 2 0.4419 0.1349 0.2185 1.0
O O45 2 0.4934 0.2311 0.7142 1.0
]
|
[0.296,0.124,0.505,0.459,0.521,0.255,0.143,0.292,0.465,0.15,0.286,0.514,0.169,0.151,0.424,0.341,0.532,0.443,0.392,0.442,1.0,0.61,0.411,0.381,0.381,0.369,0.348,0.339,0.327,0.322,0.311,0.309,0.292,0.287,0.283,0.282,0.28,0.268,0.253,0.251]
|
COD
|
2208983
|
C12H13Br2N3NiOS
|
data_[Ni4H52C48S4Br8N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1380]
_cell_length_b [19.2270]
_cell_length_c [13.2007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH13C12SBr2N3O]
_chemical_formula_sum '[Ni4 H52 C48 S4 Br8 N12 O4]'
_cell_volume [1540.8617]
_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 0.1606 0.1769 0.8481 1.0
H H1 4 0.0193 0.5090 0.2712 1.0
H H2 4 0.0247 0.5508 0.8924 1.0
H H3 4 0.0634 0.2218 0.0744 1.0
H H4 4 0.1048 0.6636 0.9774 1.0
H H5 4 0.1438 0.5866 0.4291 1.0
H H6 4 0.1442 0.1479 0.6151 1.0
H H7 4 0.1486 0.1910 0.2013 1.0
H H8 4 0.1873 0.7133 0.3206 1.0
H H9 4 0.2170 0.5903 0.8916 1.0
H H10 4 0.2821 0.2498 0.1847 1.0
H H11 4 0.2835 0.7112 0.8399 1.0
H H12 4 0.2851 0.7497 0.4447 1.0
H H13 4 0.4847 0.0271 0.7314 1.0
C C14 4 0.0013 0.1542 0.6060 1.0
C C15 4 0.0599 0.5906 0.8603 1.0
C C16 4 0.0860 0.0292 0.8206 1.0
C C17 4 0.1373 0.2324 0.1578 1.0
C C18 4 0.2044 0.7431 0.8600 1.0
C C19 4 0.2076 0.0170 0.9493 1.0
C C20 4 0.2147 0.5516 0.4854 1.0
C C21 4 0.2533 0.1722 0.4350 1.0
C C22 4 0.3166 0.0716 0.0312 1.0
C C23 4 0.3271 0.5670 0.6045 1.0
C C24 4 0.4353 0.0501 0.1523 1.0
C C25 4 0.4382 0.5162 0.6879 1.0
S S26 4 0.2966 0.0898 0.4619 1.0
Br Br27 4 0.3417 0.6602 0.6558 1.0
Br Br28 4 0.3916 0.6172 0.2300 1.0
N N29 4 0.0110 0.2146 0.6779 1.0
N N30 4 0.0646 0.0871 0.7717 1.0
N N31 4 0.2225 0.2305 0.4154 1.0
O O32 4 0.3158 0.1362 0.0037 1.0
]
|
[0.277,0.292,0.312,0.207,0.296,0.354,0.308,0.904,0.578,0.458,0.244,0.53,0.224,0.747,0.135,0.579,0.358,0.866,0.452,0.465,1.0,0.492,0.456,0.314,0.288,0.284,0.269,0.252,0.195,0.181,0.169,0.169,0.168,0.166,0.164,0.153,0.151,0.149,0.149,0.145]
|
COD
|
2021051
|
C6H9N3O
|
data_[H36C24N12O4]
loop_
_atom_type_symbol
_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 [9.6552]
_cell_length_b [10.7203]
_cell_length_c [7.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6N3O]
_chemical_formula_sum '[H36 C24 N12 O4]'
_cell_volume [730.6298]
_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 0.0392 0.6629 0.1534 1.0
H H1 4 0.0440 0.1331 0.9021 1.0
H H2 4 0.1290 0.5013 0.9401 1.0
H H3 4 0.2925 0.5142 0.6784 1.0
H H4 4 0.2957 0.6331 0.7909 1.0
H H5 4 0.3066 0.5141 0.3933 1.0
H H6 4 0.3133 0.6318 0.2841 1.0
H H7 4 0.3764 0.0462 0.5811 1.0
H H8 4 0.4470 0.2473 0.1324 1.0
C C9 4 0.0618 0.1793 0.4060 1.0
C C10 4 0.1126 0.1993 0.9397 1.0
C C11 4 0.1607 0.0830 0.4602 1.0
C C12 4 0.3034 0.6614 0.5376 1.0
C C13 4 0.3056 0.1107 0.5439 1.0
C C14 4 0.3465 0.2343 0.5729 1.0
N N15 4 0.2529 0.1705 0.0222 1.0
N N16 4 0.2957 0.5953 0.6876 1.0
N N17 4 0.3082 0.5947 0.3865 1.0
O O18 4 0.3060 0.7220 0.0382 1.0
]
|
[0.28,0.337,0.184,0.425,0.735,0.47,0.235,0.215,0.349,0.332,0.235,0.841,0.284,0.513,0.424,0.387,0.479,0.466,0.473,0.642,1.0,0.942,0.862,0.609,0.393,0.363,0.348,0.329,0.284,0.248,0.225,0.218,0.21,0.191,0.186,0.181,0.168,0.155,0.146,0.129]
|
COD
|
2225415
|
C13H10ClFO3S2
|
data_[H20C26S4Cl2O6F2]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6740]
_cell_length_b [9.3880]
_cell_length_c [10.3680]
_cell_angle_alpha [85.1800]
_cell_angle_beta [80.9300]
_cell_angle_gamma [71.2400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C13S2ClO3F]
_chemical_formula_sum '[H20 C26 S4 Cl2 O6 F2]'
_cell_volume [697.9777]
_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 0.1459 0.7422 0.5310 1.0
H H1 2 0.1659 0.6317 0.4203 1.0
H H2 2 0.2482 0.9072 0.3750 1.0
H H3 2 0.2555 0.2141 0.3815 1.0
H H4 2 0.2680 0.7962 0.2638 1.0
H H5 2 0.2871 0.5454 0.1070 1.0
H H6 2 0.2990 0.3066 0.4843 1.0
H H7 2 0.3289 0.2153 0.9469 1.0
H H8 2 0.3432 0.6561 0.4593 1.0
H H9 2 0.3800 0.1305 0.4882 1.0
C C10 2 0.0260 0.5532 0.1690 1.0
C C11 2 0.0642 0.2176 0.0132 1.0
C C12 2 0.0653 0.9476 0.7897 1.0
C C13 2 0.1220 0.7119 0.0019 1.0
C C14 2 0.1606 0.3769 0.8446 1.0
C C15 2 0.1641 0.5948 0.0954 1.0
C C16 2 0.1994 0.8331 0.3475 1.0
C C17 2 0.2053 0.2628 0.9360 1.0
C C18 2 0.2151 0.7038 0.4489 1.0
C C19 2 0.2374 0.8625 0.8158 1.0
C C20 2 0.2770 0.7547 0.9233 1.0
C C21 2 0.3477 0.2191 0.4322 1.0
C C22 2 0.4059 0.8858 0.7324 1.0
S S23 2 0.0449 0.0855 0.6643 1.0
S S24 2 0.1397 0.0705 0.1262 1.0
Cl Cl25 2 0.3292 0.4380 0.7497 1.0
O O26 2 0.4369 0.6990 0.9487 1.0
O O27 2 0.4571 0.9933 0.7324 1.0
O O28 2 0.4884 0.7719 0.6547 1.0
F F29 2 0.0661 0.4392 0.2592 1.0
]
|
[0.276,0.29,0.562,0.486,0.344,0.5,0.435,0.474,0.47,0.278,0.314,0.534,0.389,0.395,0.447,0.156,0.304,0.26,0.408,0.68,1.0,0.851,0.36,0.298,0.204,0.188,0.161,0.156,0.149,0.144,0.134,0.132,0.123,0.123,0.122,0.118,0.111,0.111,0.109,0.106]
|
COD
|
2242220
|
C15H16O6
|
data_[H64C60O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7574]
_cell_length_b [12.5703]
_cell_length_c [20.1888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H16(C5O2)3]
_chemical_formula_sum '[H64 C60 O24]'
_cell_volume [1461.1088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0079 0.3209 0.2747 1.0
H H1 4 0.0162 0.1837 0.5703 1.0
H H2 4 0.0221 0.4380 0.8288 1.0
H H3 4 0.0231 0.4825 0.7125 1.0
H H4 4 0.0274 0.4795 0.2158 1.0
H H5 4 0.0393 0.1887 0.4550 1.0
H H6 4 0.1163 0.7647 0.5937 1.0
H H7 4 0.1298 0.4854 0.5389 1.0
H H8 4 0.1379 0.8871 0.4355 1.0
H H9 4 0.1464 0.1901 0.0635 1.0
H H10 4 0.1534 0.8943 0.9009 1.0
H H11 4 0.1984 0.9037 0.1314 1.0
H H12 4 0.2281 0.8794 0.3606 1.0
H H13 4 0.2287 0.7759 0.4068 1.0
H H14 4 0.2380 0.3853 0.7904 1.0
H H15 4 0.2473 0.7008 0.5362 1.0
C C16 4 0.0059 0.4506 0.5166 1.0
C C17 4 0.0079 0.9530 0.0521 1.0
C C18 4 0.0968 0.3153 0.1267 1.0
C C19 4 0.1186 0.5230 0.7453 1.0
C C20 4 0.1289 0.7023 0.7695 1.0
C C21 4 0.1335 0.3226 0.2405 1.0
C C22 4 0.1417 0.1497 0.5482 1.0
C C23 4 0.1457 0.8418 0.3960 1.0
C C24 4 0.1551 0.1526 0.4799 1.0
C C25 4 0.1628 0.8970 0.9478 1.0
C C26 4 0.1671 0.4328 0.2112 1.0
C C27 4 0.1675 0.4535 0.8045 1.0
C C28 4 0.1721 0.5130 0.4109 1.0
C C29 4 0.1899 0.9024 0.0844 1.0
C C30 4 0.2316 0.2547 0.0756 1.0
O O31 4 0.0094 0.1159 0.7328 1.0
O O32 4 0.0606 0.7857 0.7905 1.0
O O33 4 0.0870 0.2537 0.1867 1.0
O O34 4 0.1733 0.4878 0.3460 1.0
O O35 4 0.1976 0.4229 0.9346 1.0
O O36 4 0.2228 0.4087 0.1443 1.0
]
|
[0.164,0.212,0.212,0.237,0.237,0.188,0.255,0.292,0.294,0.166,0.225,0.38,0.296,0.296,0.399,0.299,0.194,0.194,0.257,0.505,1.0,0.854,0.85,0.753,0.743,0.695,0.656,0.653,0.632,0.521,0.488,0.469,0.442,0.435,0.426,0.414,0.375,0.371,0.314,0.298]
|
COD
|
2020688
|
C18H21N5O2S
|
data_[H84C72S4N20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.9853]
_cell_length_b [9.6920]
_cell_length_c [25.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H21C18SN5O2]
_chemical_formula_sum '[H84 C72 S4 N20 O8]'
_cell_volume [1947.7861]
_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 0.0266 0.9929 0.1370 1.0
H H1 4 0.0310 0.6920 0.7089 1.0
H H2 4 0.0427 0.3398 0.5626 1.0
H H3 4 0.0502 0.4752 0.8068 1.0
H H4 4 0.0670 0.3585 0.0374 1.0
H H5 4 0.0750 0.2520 0.2616 1.0
H H6 4 0.0860 0.5760 0.1244 1.0
H H7 4 0.0969 0.2553 0.4790 1.0
H H8 4 0.1320 0.7820 0.7477 1.0
H H9 4 0.1342 0.0397 0.0383 1.0
H H10 4 0.1449 0.5003 0.0204 1.0
H H11 4 0.1546 0.2307 0.6351 1.0
H H12 4 0.1560 0.5310 0.9247 1.0
H H13 4 0.1670 0.5310 0.6502 1.0
H H14 4 0.1767 0.9492 0.1734 1.0
H H15 4 0.1790 0.8520 0.2690 1.0
H H16 4 0.1854 0.0874 0.1412 1.0
H H17 4 0.1954 0.5661 0.8298 1.0
H H18 4 0.2200 0.9810 0.9333 1.0
H H19 4 0.2371 0.4368 0.7949 1.0
H H20 4 0.2381 0.6221 0.5372 1.0
C C21 4 0.0639 0.9729 0.3249 1.0
C C22 4 0.0680 0.8749 0.2845 1.0
C C23 4 0.0777 0.3122 0.2316 1.0
C C24 4 0.0867 0.5059 0.1510 1.0
C C25 4 0.1095 0.2620 0.5583 1.0
C C26 4 0.1425 0.2107 0.5084 1.0
C C27 4 0.1462 0.9937 0.1408 1.0
C C28 4 0.1594 0.4020 0.0196 1.0
C C29 4 0.1618 0.4738 0.8209 1.0
C C30 4 0.1660 0.3857 0.8698 1.0
C C31 4 0.1661 0.3535 0.9626 1.0
C C32 4 0.1670 0.4413 0.9199 1.0
C C33 4 0.1761 0.1971 0.6012 1.0
C C34 4 0.1784 0.1727 0.9062 1.0
C C35 4 0.1998 0.9616 0.0435 1.0
C C36 4 0.2245 0.9181 0.0949 1.0
C C37 4 0.2309 0.3435 0.2078 1.0
C C38 4 0.2318 0.4430 0.1668 1.0
S S39 4 0.2469 0.0512 0.3472 1.0
N N40 4 0.1257 0.7199 0.7228 1.0
N N41 4 0.1698 0.2485 0.8623 1.0
N N42 4 0.1741 0.2158 0.9561 1.0
N N43 4 0.1931 0.0299 0.9013 1.0
N N44 4 0.2369 0.1000 0.5006 1.0
O O45 4 0.1275 0.9646 0.8069 1.0
O O46 4 0.2099 0.1873 0.3664 1.0
]
|
[0.431,0.271,0.271,0.146,0.334,0.334,0.688,0.207,0.633,0.128,0.485,0.129,0.251,0.251,0.583,0.42,0.764,0.412,0.238,0.504,1.0,0.999,0.997,0.982,0.927,0.918,0.791,0.731,0.647,0.645,0.639,0.58,0.571,0.565,0.537,0.526,0.49,0.467,0.427,0.421]
|
COD
|
2017761
|
C13H12FNO4
|
data_[H24C26N2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3000]
_cell_length_b [9.4753]
_cell_length_c [10.7650]
_cell_angle_alpha [88.9470]
_cell_angle_beta [79.8100]
_cell_angle_gamma [71.9310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C13NO4F]
_chemical_formula_sum '[H24 C26 N2 O8 F2]'
_cell_volume [600.8251]
_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 0.0804 0.6575 0.1295 1.0
H H1 2 0.1020 0.2283 0.6758 1.0
H H2 2 0.1666 0.4363 0.2853 1.0
H H3 2 0.1794 0.9750 0.1237 1.0
H H4 2 0.1823 0.3325 0.4006 1.0
H H5 2 0.1847 0.4961 0.4166 1.0
H H6 2 0.1867 0.0494 0.3592 1.0
H H7 2 0.2538 0.5614 0.7459 1.0
H H8 2 0.4584 0.4416 0.6637 1.0
H H9 2 0.4736 0.4838 0.8013 1.0
H H10 2 0.4808 0.0870 0.6436 1.0
H H11 2 0.4977 0.1768 0.0058 1.0
C C12 2 0.0722 0.2864 0.8576 1.0
C C13 2 0.1055 0.8581 0.6968 1.0
C C14 2 0.1171 0.0532 0.2894 1.0
C C15 2 0.1819 0.2174 0.7421 1.0
C C16 2 0.1953 0.2696 0.9530 1.0
C C17 2 0.2106 0.7871 0.5742 1.0
C C18 2 0.2320 0.4106 0.3599 1.0
C C19 2 0.2332 0.8455 0.7968 1.0
C C20 2 0.4086 0.1323 0.7223 1.0
C C21 2 0.4162 0.5211 0.7263 1.0
C C22 2 0.4194 0.1860 0.9389 1.0
C C23 2 0.4734 0.8844 0.1777 1.0
C C24 2 0.4852 0.3590 0.3242 1.0
N N25 2 0.2424 0.9733 0.1886 1.0
O O26 2 0.1258 0.8020 0.4798 1.0
O O27 2 0.1625 0.9092 0.8996 1.0
O O28 2 0.4308 0.6984 0.5624 1.0
O O29 2 0.4558 0.7596 0.7698 1.0
F F30 2 0.0907 0.3386 0.0674 1.0
]
|
[0.339,0.257,0.241,0.334,0.518,0.205,0.513,0.609,0.461,0.89,0.706,0.212,0.411,0.219,0.409,0.294,0.967,0.535,0.363,0.535,1.0,0.307,0.257,0.208,0.193,0.189,0.181,0.159,0.151,0.131,0.122,0.11,0.108,0.106,0.098,0.095,0.095,0.093,0.09,0.085]
|
COD
|
2022698
|
C8H4BrIN2S
|
data_[H32C64S8I8Br8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9945]
_cell_length_b [26.4076]
_cell_length_c [10.9919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4C8SIBrN2]
_chemical_formula_sum '[H32 C64 S8 I8 Br8 N16]'
_cell_volume [2030.2914]
_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 0.0130 0.1937 0.8239 1.0
H H1 8 0.0170 0.1729 0.4612 1.0
H H2 8 0.1136 0.1107 0.8512 1.0
H H3 8 0.1219 0.0906 0.4877 1.0
C C4 8 0.0085 0.1909 0.6391 1.0
C C5 8 0.0349 0.1729 0.7571 1.0
C C6 8 0.0381 0.1604 0.5392 1.0
C C7 8 0.0947 0.1232 0.7730 1.0
C C8 8 0.0991 0.1110 0.5551 1.0
C C9 8 0.1268 0.0916 0.6729 1.0
C C10 8 0.1903 0.0394 0.6931 1.0
C C11 8 0.2081 0.0453 0.1900 1.0
S S12 8 0.2406 0.5028 0.0768 1.0
I I13 8 0.0878 0.7346 0.3853 1.0
Br Br14 8 0.1340 0.1122 0.1570 1.0
N N15 8 0.2149 0.0206 0.8022 1.0
N N16 8 0.2255 0.0291 0.3006 1.0
]
|
[0.211,0.3,0.299,0.194,0.581,0.423,0.455,0.399,0.259,0.624,0.429,0.404,0.629,0.306,0.637,0.664,0.333,0.536,0.55,0.586,1.0,0.655,0.587,0.515,0.457,0.418,0.324,0.301,0.297,0.271,0.266,0.264,0.259,0.249,0.225,0.224,0.212,0.208,0.183,0.182]
|
COD
|
2217401
|
C14H12N2O3
|
data_[H48C56N8O12]
loop_
_atom_type_symbol
_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 [7.8063]
_cell_length_b [12.2856]
_cell_length_c [13.1353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H12C14N2O3]
_chemical_formula_sum '[H48 C56 N8 O12]'
_cell_volume [1259.7420]
_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 0.4683 0.7182 1.0
H H1 4 0.0467 0.3405 0.2292 1.0
H H2 4 0.0530 0.7740 0.4254 1.0
H H3 4 0.0531 0.9065 0.1876 1.0
H H4 4 0.0968 0.0876 0.2410 1.0
H H5 4 0.1340 0.3438 0.5996 1.0
H H6 4 0.1471 0.8154 0.2499 1.0
H H7 4 0.1756 0.2169 0.3601 1.0
H H8 4 0.2144 0.4101 0.9192 1.0
H H9 4 0.2181 0.9832 0.5720 1.0
H H10 4 0.2353 0.1651 0.5251 1.0
H H11 4 0.2402 0.5952 0.9515 1.0
C C12 4 0.0619 0.8717 0.2529 1.0
C C13 4 0.0832 0.4921 0.6582 1.0
C C14 4 0.0996 0.6019 0.6381 1.0
C C15 4 0.1130 0.9553 0.3326 1.0
C C16 4 0.1223 0.0659 0.3071 1.0
C C17 4 0.1439 0.4181 0.5874 1.0
C C18 4 0.1503 0.9257 0.4331 1.0
C C19 4 0.1687 0.1439 0.3787 1.0
C C20 4 0.1745 0.6425 0.5494 1.0
C C21 4 0.1949 0.0039 0.5053 1.0
C C22 4 0.2045 0.1129 0.4772 1.0
C C23 4 0.2172 0.7620 0.5359 1.0
C C24 4 0.2190 0.4547 0.4989 1.0
C C25 4 0.2347 0.5664 0.4793 1.0
N N26 4 0.0272 0.6793 0.7130 1.0
N N27 4 0.1342 0.8131 0.4600 1.0
O O28 4 0.0146 0.6491 0.8018 1.0
O O29 4 0.0190 0.2694 0.8174 1.0
O O30 4 0.1704 0.1970 0.0898 1.0
]
|
[0.295,0.264,0.276,0.17,0.39,0.31,0.515,0.253,0.389,0.277,0.301,0.547,0.177,0.421,0.35,0.569,0.607,0.524,0.504,0.523,1.0,0.507,0.286,0.26,0.147,0.137,0.099,0.077,0.076,0.068,0.062,0.062,0.06,0.058,0.058,0.056,0.052,0.049,0.048,0.048]
|
COD
|
2229935
|
C18H23N3S
|
data_[H92C72S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8690]
_cell_length_b [26.8500]
_cell_length_c [8.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C18SN3]
_chemical_formula_sum '[H92 C72 S4 N12]'
_cell_volume [1680.2158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0194 0.7476 0.5385 1.0
H H1 4 0.0467 0.1081 0.7539 1.0
H H2 4 0.0587 0.1391 0.2089 1.0
H H3 4 0.0651 0.6550 0.1775 1.0
H H4 4 0.0781 0.5616 0.9887 1.0
H H5 4 0.0958 0.5411 0.6162 1.0
H H6 4 0.0967 0.0370 0.3420 1.0
H H7 4 0.1220 0.1821 0.3466 1.0
H H8 4 0.1231 0.2039 0.0232 1.0
H H9 4 0.1268 0.7079 0.8333 1.0
H H10 4 0.1294 0.2483 0.6395 1.0
H H11 4 0.1530 0.6256 0.5948 1.0
H H12 4 0.2095 0.0171 0.9657 1.0
H H13 4 0.2586 0.6760 0.9804 1.0
H H14 4 0.3228 0.6952 0.8254 1.0
H H15 4 0.3480 0.1281 0.8316 1.0
H H16 4 0.3797 0.0267 0.2947 1.0
H H17 4 0.3847 0.5092 0.2991 1.0
H H18 4 0.4223 0.2445 0.4825 1.0
H H19 4 0.4451 0.5385 0.0537 1.0
H H20 4 0.4678 0.2232 0.8385 1.0
H H21 4 0.4774 0.6034 0.8365 1.0
H H22 4 0.4800 0.2173 0.3354 1.0
C C23 4 0.0191 0.1670 0.2646 1.0
C C24 4 0.0442 0.0703 0.5417 1.0
C C25 4 0.0512 0.2288 0.0595 1.0
C C26 4 0.1184 0.0976 0.6860 1.0
C C27 4 0.1484 0.0556 0.4414 1.0
C C28 4 0.1662 0.5518 0.5473 1.0
C C29 4 0.2012 0.6021 0.5347 1.0
C C30 4 0.2344 0.5173 0.4588 1.0
C C31 4 0.2484 0.7052 0.4274 1.0
C C32 4 0.2509 0.7033 0.9001 1.0
C C33 4 0.2967 0.1097 0.7317 1.0
C C34 4 0.3053 0.6188 0.4363 1.0
C C35 4 0.3272 0.0677 0.4848 1.0
C C36 4 0.3390 0.5330 0.3602 1.0
C C37 4 0.3777 0.5832 0.3499 1.0
C C38 4 0.4001 0.0949 0.6318 1.0
C C39 4 0.4411 0.0525 0.3758 1.0
C C40 4 0.4983 0.2468 0.4081 1.0
S S41 4 0.4827 0.1071 0.2638 1.0
N N42 4 0.0671 0.7041 0.3601 1.0
N N43 4 0.3171 0.7492 0.9916 1.0
N N44 4 0.3586 0.6686 0.4323 1.0
]
|
[0.316,0.273,0.79,0.565,0.15,0.512,0.168,0.761,0.325,0.417,0.144,0.42,0.205,0.251,0.266,0.247,0.548,0.459,0.255,0.073,1.0,0.907,0.885,0.773,0.529,0.493,0.422,0.368,0.342,0.308,0.23,0.225,0.222,0.193,0.193,0.185,0.184,0.181,0.177,0.168]
|
COD
|
2222829
|
C26H22N4NiO6S
|
data_[Ni4H88C104S4N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.4551]
_cell_length_b [11.8839]
_cell_length_c [12.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH22C26S(N2O3)2]
_chemical_formula_sum '[Ni4 H88 C104 S4 N16 O24]'
_cell_volume [2446.4210]
_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 0.1986 0.7500 1.0
H H1 8 0.0073 0.4600 0.1606 1.0
H H2 8 0.0260 0.1209 0.5310 1.0
H H3 8 0.0527 0.3369 0.9927 1.0
H H4 8 0.0752 0.2727 0.2359 0.5
H H5 8 0.0792 0.2939 0.1891 0.5
H H6 8 0.0809 0.4351 0.2869 1.0
H H7 8 0.1250 0.1481 0.4715 1.0
H H8 8 0.1653 0.0572 0.0519 1.0
H H9 8 0.1667 0.4375 0.1268 1.0
H H10 8 0.1764 0.1306 0.2231 1.0
H H11 8 0.2257 0.0298 0.9107 1.0
H H12 8 0.2413 0.2506 0.5885 1.0
C C13 8 0.0291 0.4047 0.2245 1.0
C C14 8 0.0723 0.1648 0.5783 1.0
C C15 8 0.0957 0.3488 0.9757 1.0
C C16 8 0.1322 0.1802 0.5424 1.0
C C17 8 0.1470 0.2754 0.7454 1.0
C C18 8 0.1534 0.3248 0.8526 1.0
C C19 8 0.1645 0.4099 0.0571 1.0
C C20 8 0.2006 0.2421 0.6110 1.0
C C21 8 0.2102 0.2934 0.7163 1.0
C C22 8 0.2122 0.0984 0.1026 1.0
C C23 8 0.2187 0.1423 0.2044 1.0
C C24 8 0.2240 0.3860 0.9287 1.0
C C25 8 0.2284 0.4292 0.0353 1.0
S S26 4 0.0000 0.0266 0.2500 1.0
N N27 8 0.0796 0.2110 0.6783 1.0
N N28 8 0.0889 0.3066 0.8742 1.0
O O29 8 0.0469 0.0963 0.2101 1.0
O O30 8 0.0492 0.3177 0.1817 0.5
O O31 8 0.0563 0.0512 0.8475 1.0
O O32 8 0.0850 0.3224 0.2512 0.5
]
|
[0.273,0.216,0.503,0.23,0.375,0.176,0.309,0.471,0.375,0.938,0.46,0.206,0.612,0.491,0.465,0.158,0.296,0.334,0.417,0.641,1.0,0.775,0.743,0.685,0.569,0.55,0.469,0.411,0.354,0.348,0.323,0.308,0.284,0.222,0.22,0.212,0.209,0.192,0.191,0.181]
|
COD
|
2226959
|
C12H14N2O2
|
data_[H56C48N8O8]
loop_
_atom_type_symbol
_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 [Pnma]
_cell_length_a [13.3879]
_cell_length_b [6.8462]
_cell_length_c [11.8861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H7C6NO]
_chemical_formula_sum '[H56 C48 N8 O8]'
_cell_volume [1089.4352]
_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 0.0636 0.0652 0.5827 1.0
H H1 8 0.1299 0.0615 0.4741 1.0
H H2 8 0.1657 0.5468 0.5831 1.0
H H3 8 0.1966 0.6355 0.2901 1.0
H H4 4 0.0689 0.2500 0.2880 1.0
H H5 4 0.0974 0.7500 0.7584 1.0
H H6 4 0.0977 0.7500 0.3155 1.0
H H7 4 0.1454 0.2500 0.9633 1.0
H H8 4 0.1798 0.2500 0.6760 1.0
H H9 4 0.1883 0.2500 0.1510 1.0
C C10 8 0.1308 0.0655 0.5548 1.0
C C11 4 0.0063 0.7500 0.0107 1.0
C C12 4 0.0491 0.7500 0.8147 1.0
C C13 4 0.0499 0.2500 0.2128 1.0
C C14 4 0.0775 0.7500 0.9270 1.0
C C15 4 0.0962 0.2500 0.0186 1.0
C C16 4 0.1212 0.2500 0.1306 1.0
C C17 4 0.1336 0.7500 0.1500 1.0
C C18 4 0.1581 0.7500 0.2713 1.0
C C19 4 0.1836 0.2500 0.5937 1.0
C C20 4 0.2067 0.7500 0.0648 1.0
N N21 4 0.0352 0.7500 0.1228 1.0
N N22 4 0.1791 0.7500 0.9558 1.0
O O23 4 0.0336 0.2500 0.8002 1.0
O O24 4 0.2442 0.7500 0.8751 1.0
]
|
[0.165,0.334,0.232,0.161,0.181,0.508,0.366,0.779,0.372,0.147,0.472,0.953,0.264,0.966,0.409,0.476,0.464,0.681,0.445,0.384,1.0,0.225,0.217,0.124,0.112,0.046,0.044,0.043,0.036,0.034,0.034,0.033,0.033,0.029,0.029,0.026,0.026,0.025,0.024,0.021]
|
COD
|
2224555
|
C22H20N2O2
|
data_[H160C176N16O16]
loop_
_atom_type_symbol
_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 [27.5064]
_cell_length_b [7.3811]
_cell_length_c [19.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H10C11NO]
_chemical_formula_sum '[H160 C176 N16 O16]'
_cell_volume [3506.0205]
_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 0.0307 0.0325 0.3866 1.0
H H1 8 0.0432 0.3778 0.5505 1.0
H H2 8 0.0435 0.3167 0.0867 1.0
H H3 8 0.0540 0.1493 0.6417 1.0
H H4 8 0.0555 0.0943 0.0083 1.0
H H5 8 0.0678 0.1725 0.2615 1.0
H H6 8 0.0691 0.4505 0.9225 1.0
H H7 8 0.0695 0.2265 0.7666 1.0
H H8 8 0.0756 0.2921 0.8691 1.0
H H9 8 0.1340 0.0108 0.6167 1.0
H H10 8 0.1511 0.0558 0.9151 1.0
H H11 8 0.1529 0.3191 0.9945 1.0
H H12 8 0.1683 0.3514 0.1473 1.0
H H13 8 0.1805 0.4858 0.2210 1.0
H H14 8 0.1865 0.2496 0.6043 1.0
H H15 8 0.1938 0.0951 0.3503 1.0
H H16 8 0.2073 0.4133 0.5098 1.0
H H17 8 0.2094 0.2849 0.2350 1.0
H H18 8 0.2237 0.4730 0.4058 1.0
H H19 8 0.2308 0.1258 0.1547 1.0
C C20 8 0.0484 0.4099 0.6029 1.0
C C21 8 0.0499 0.4115 0.1230 1.0
C C22 8 0.0558 0.2755 0.6561 1.0
C C23 8 0.0596 0.3622 0.1974 1.0
C C24 8 0.0625 0.0773 0.4321 1.0
C C25 8 0.0647 0.3220 0.7293 1.0
C C26 8 0.0672 0.4968 0.2527 1.0
C C27 8 0.0774 0.0009 0.5031 1.0
C C28 8 0.0782 0.4477 0.3313 1.0
C C29 8 0.0887 0.4122 0.8928 1.0
C C30 8 0.0923 0.2197 0.4233 1.0
C C31 8 0.1236 0.0637 0.5671 1.0
C C32 8 0.1387 0.2877 0.4884 1.0
C C33 8 0.1498 0.3968 0.9505 1.0
C C34 8 0.1541 0.2063 0.5602 1.0
C C35 8 0.1750 0.1211 0.8992 1.0
C C36 8 0.1820 0.3060 0.9147 1.0
C C37 8 0.1953 0.3907 0.1996 1.0
C C38 8 0.2006 0.0317 0.8631 1.0
C C39 8 0.2170 0.3968 0.8940 1.0
C C40 8 0.2355 0.1262 0.8424 1.0
C C41 8 0.2443 0.3075 0.8588 1.0
N N42 8 0.0781 0.2773 0.3473 1.0
N N43 8 0.1717 0.4219 0.4800 1.0
O O44 8 0.0619 0.1834 0.2140 1.0
O O45 8 0.2401 0.4744 0.1925 1.0
]
|
[0.338,0.828,0.909,0.228,0.35,0.417,0.243,0.926,0.742,0.803,0.349,0.656,0.235,0.599,0.767,0.408,0.592,0.28,0.99,0.939,1.0,0.719,0.618,0.519,0.433,0.429,0.417,0.375,0.372,0.366,0.365,0.358,0.329,0.311,0.303,0.29,0.281,0.276,0.272,0.262]
|
COD
|
2105448
|
C5H11NO7
|
data_[H44C20N4O28]
loop_
_atom_type_symbol
_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 [12.4510]
_cell_length_b [6.4259]
_cell_length_c [11.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C5NO7]
_chemical_formula_sum '[H44 C20 N4 O28]'
_cell_volume [830.1094]
_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 0.0468 0.2131 0.8625 1.0
H H1 4 0.1615 0.5997 0.9045 1.0
H H2 4 0.2194 0.0450 0.3502 1.0
H H3 4 0.2372 0.7086 0.2936 1.0
H H4 4 0.2516 0.5683 0.4930 1.0
H H5 4 0.2740 0.5102 0.9859 1.0
H H6 4 0.2960 0.1960 0.6750 1.0
H H7 4 0.3448 0.0233 0.9466 1.0
H H8 4 0.3800 0.0240 0.7120 1.0
H H9 4 0.3816 0.6466 0.5550 1.0
H H10 4 0.4924 0.2467 0.6878 1.0
C C11 4 0.0048 0.2429 0.4918 1.0
C C12 4 0.0636 0.2495 0.6432 1.0
C C13 4 0.2909 0.7321 0.8757 1.0
C C14 4 0.3199 0.5996 0.4768 1.0
C C15 4 0.3953 0.6470 0.8564 1.0
N N16 4 0.2305 0.5569 0.9072 1.0
O O17 4 0.0066 0.7167 0.8056 1.0
O O18 4 0.0793 0.2062 0.9413 1.0
O O19 4 0.0933 0.6915 0.0638 1.0
O O20 4 0.1682 0.2079 0.1970 1.0
O O21 4 0.3507 0.1282 0.6568 1.0
O O22 4 0.4195 0.0335 0.3620 1.0
O O23 4 0.4562 0.7020 0.3311 1.0
]
|
[0.398,0.228,0.244,0.276,0.364,0.982,0.393,0.348,0.531,0.311,0.428,0.51,0.649,0.542,0.355,0.393,0.343,0.348,0.566,0.438,1.0,0.687,0.626,0.374,0.354,0.277,0.274,0.27,0.256,0.253,0.233,0.232,0.223,0.206,0.183,0.163,0.142,0.142,0.14,0.136]
|
COD
|
2238591
|
C9H13NO2S
|
data_[H52C36S4N4O8]
loop_
_atom_type_symbol
_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 [Pca2_1]
_cell_length_a [11.7320]
_cell_length_b [8.6513]
_cell_length_c [9.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H13C9SNO2]
_chemical_formula_sum '[H52 C36 S4 N4 O8]'
_cell_volume [1002.6894]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0115 0.8365 0.6329 1.0
H H1 4 0.0137 0.8145 0.8754 1.0
H H2 4 0.0177 0.4458 0.1045 1.0
H H3 4 0.0354 0.3865 0.6310 1.0
H H4 4 0.0384 0.5144 0.7480 1.0
H H5 4 0.0601 0.6685 0.4040 1.0
H H6 4 0.0663 0.7970 0.2878 1.0
H H7 4 0.1317 0.0150 0.9854 1.0
H H8 4 0.1616 0.7280 0.0663 1.0
H H9 4 0.1804 0.7408 0.3617 1.0
H H10 4 0.2072 0.5554 0.0446 1.0
H H11 4 0.2292 0.6684 0.6483 1.0
H H12 4 0.2380 0.2640 0.9190 1.0
C C13 4 0.0060 0.5271 0.1722 1.0
C C14 4 0.0533 0.9036 0.6907 1.0
C C15 4 0.0542 0.8918 0.8269 1.0
C C16 4 0.1055 0.7083 0.3284 1.0
C C17 4 0.1202 0.5829 0.2233 1.0
C C18 4 0.1219 0.0067 0.8902 1.0
C C19 4 0.1713 0.1041 0.7987 1.0
C C20 4 0.1966 0.6385 0.1108 1.0
C C21 4 0.2143 0.3295 0.2389 1.0
S S22 4 0.1362 0.0538 0.6336 1.0
N N23 4 0.2335 0.2367 0.8305 1.0
O O24 4 0.1753 0.4564 0.3008 1.0
O O25 4 0.2060 0.2992 0.1191 1.0
]
|
[0.338,0.359,0.671,0.508,0.516,0.41,0.475,0.41,0.771,0.625,0.304,0.455,0.228,0.455,0.151,0.398,0.398,0.399,0.399,0.353,1.0,0.72,0.597,0.469,0.454,0.447,0.441,0.435,0.418,0.383,0.348,0.341,0.34,0.339,0.337,0.332,0.329,0.326,0.324,0.322]
|
COD
|
2208857
|
C9H9NOS
|
data_[H72C72S8N8O8]
loop_
_atom_type_symbol
_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 [24.2920]
_cell_length_b [7.7382]
_cell_length_c [9.1824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9SNO]
_chemical_formula_sum '[H72 C72 S8 N8 O8]'
_cell_volume [1724.4194]
_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 0.0387 0.1026 0.0882 1.0
H H1 4 0.0401 0.5836 0.2076 1.0
H H2 4 0.0745 0.7482 0.4954 1.0
H H3 4 0.0769 0.2362 0.0135 1.0
H H4 4 0.1018 0.0564 0.2742 1.0
H H5 4 0.1342 0.0447 0.1308 1.0
H H6 4 0.1541 0.6648 0.3862 1.0
H H7 4 0.2336 0.6761 0.9223 1.0
H H8 4 0.2346 0.0615 0.5712 1.0
H H9 4 0.2653 0.0063 0.0104 1.0
H H10 4 0.2818 0.2438 0.8683 1.0
H H11 4 0.3432 0.5548 0.0915 1.0
H H12 4 0.3700 0.1521 0.3528 1.0
H H13 4 0.3733 0.5481 0.2457 1.0
H H14 4 0.4121 0.7076 0.9957 1.0
H H15 4 0.4410 0.5578 0.0847 1.0
H H16 4 0.4419 0.2158 0.9797 1.0
H H17 4 0.4646 0.0345 0.1974 1.0
C C18 4 0.0374 0.1598 0.6846 1.0
C C19 4 0.0651 0.1947 0.1069 1.0
C C20 4 0.1067 0.6883 0.0113 1.0
C C21 4 0.1069 0.5443 0.1006 1.0
C C22 4 0.1145 0.1228 0.1927 1.0
C C23 4 0.1542 0.7379 0.9456 1.0
C C24 4 0.1556 0.0486 0.6267 1.0
C C25 4 0.2018 0.6437 0.9678 1.0
C C26 4 0.2023 0.5019 0.0571 1.0
C C27 4 0.3010 0.0486 0.0058 1.0
C C28 4 0.3108 0.1902 0.9199 1.0
C C29 4 0.3437 0.5326 0.5859 1.0
C C30 4 0.3634 0.2479 0.4107 1.0
C C31 4 0.3659 0.6207 0.1610 1.0
C C32 4 0.3971 0.0305 0.0738 1.0
C C33 4 0.4063 0.1732 0.9866 1.0
C C34 4 0.4198 0.6632 0.0933 1.0
C C35 4 0.4538 0.7069 0.6785 1.0
S S36 4 0.1615 0.2124 0.7611 1.0
S S37 4 0.3278 0.6913 0.7157 1.0
N N38 4 0.0582 0.5002 0.1705 1.0
N N39 4 0.4422 0.5387 0.6566 1.0
O O40 4 0.0034 0.6846 0.7442 1.0
O O41 4 0.4922 0.7484 0.7629 1.0
]
|
[0.291,0.291,0.521,0.82,0.395,0.395,0.82,0.151,0.859,0.815,0.187,0.439,0.541,0.215,0.852,0.859,0.266,0.172,0.276,0.854,1.0,0.669,0.622,0.61,0.569,0.559,0.518,0.436,0.41,0.404,0.4,0.381,0.352,0.349,0.346,0.315,0.283,0.255,0.247,0.247]
|
COD
|
4336422
|
CrMnO4
|
data_[Mn4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5876]
_cell_length_b [8.4568]
_cell_length_c [6.5213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnCrO4]
_chemical_formula_sum '[Mn4 Cr4 O16]'
_cell_volume [308.1541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.0000 0.3604 0.2500 1.0
O O2 8 0.0000 0.2474 0.0414 1.0
O O3 8 0.2463 0.4725 0.2500 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2201259
|
C26H28BCl4F4FeN10S4
|
data_[Fe2B2H56C52S8N20Cl8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0531]
_cell_length_b [13.2213]
_cell_length_c [16.0249]
_cell_angle_alpha [82.5100]
_cell_angle_beta [82.0400]
_cell_angle_gamma [82.8200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeBH28C26S4N10(ClF)4]
_chemical_formula_sum '[Fe2 B2 H56 C52 S8 N20 Cl8 F8]'
_cell_volume [1872.1895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3135 0.2278 0.1473 1.0
B B1 2 0.3827 0.7821 0.5376 1.0
H H2 2 0.0072 0.1303 0.0182 1.0
H H3 2 0.0231 0.1138 0.3460 1.0
H H4 2 0.0386 0.6680 0.6647 1.0
H H5 2 0.0637 0.5870 0.0056 1.0
H H6 2 0.0691 0.7091 0.5683 1.0
H H7 2 0.0811 0.3291 0.5901 1.0
H H8 2 0.0852 0.3311 0.3948 1.0
H H9 2 0.1031 0.0480 0.2747 1.0
H H10 2 0.1668 0.9001 0.8182 1.0
H H11 2 0.1687 0.9729 0.5417 1.0
H H12 2 0.1752 0.0461 0.3585 1.0
H H13 2 0.1765 0.6019 0.7954 1.0
H H14 2 0.2426 0.8083 0.9966 1.0
H H15 2 0.2447 0.1463 0.5099 1.0
H H16 2 0.2691 0.8411 0.7489 1.0
H H17 2 0.2882 0.5732 0.5209 1.0
H H18 2 0.3040 0.5980 0.8531 1.0
H H19 2 0.3060 0.5411 0.0391 1.0
H H20 2 0.3097 0.3884 0.5143 1.0
H H21 2 0.3225 0.7902 0.1292 1.0
H H22 2 0.3243 0.8447 0.8369 1.0
H H23 2 0.3244 0.6514 0.7596 1.0
H H24 2 0.3486 0.5142 0.1800 1.0
H H25 2 0.4117 0.1890 0.7631 1.0
H H26 2 0.4404 0.9504 0.6414 1.0
H H27 2 0.4469 0.6440 0.3487 1.0
H H28 2 0.4868 0.5404 0.6561 1.0
H H29 2 0.4889 0.8754 0.3695 1.0
C C30 2 0.0141 0.4703 0.6130 1.0
C C31 2 0.0208 0.6594 0.6085 1.0
C C32 2 0.0279 0.8620 0.0344 1.0
C C33 2 0.0309 0.8650 0.3572 1.0
C C34 2 0.0316 0.4131 0.8719 1.0
C C35 2 0.0650 0.1136 0.8936 1.0
C C36 2 0.0824 0.0504 0.3349 1.0
C C37 2 0.0831 0.5762 0.0617 1.0
C C38 2 0.1205 0.8402 0.1899 1.0
C C39 2 0.1225 0.0308 0.5660 1.0
C C40 2 0.1310 0.5474 0.2266 1.0
C C41 2 0.1635 0.1272 0.5484 1.0
C C42 2 0.1760 0.8253 0.0436 1.0
C C43 2 0.2171 0.5292 0.5445 1.0
C C44 2 0.2236 0.8144 0.1219 1.0
C C45 2 0.2264 0.5490 0.0820 1.0
C C46 2 0.2287 0.4275 0.5411 1.0
C C47 2 0.2523 0.5335 0.1653 1.0
C C48 2 0.2684 0.8825 0.7940 1.0
C C49 2 0.2831 0.5957 0.7963 1.0
C C50 2 0.3269 0.4023 0.8034 1.0
C C51 2 0.3303 0.0583 0.8024 1.0
C C52 2 0.4171 0.9951 0.6828 1.0
C C53 2 0.4508 0.4879 0.6951 1.0
C C54 2 0.4564 0.0907 0.6769 1.0
C C55 2 0.4862 0.3856 0.6930 1.0
S S56 2 0.1668 0.5324 0.3338 1.0
S S57 2 0.1866 0.8204 0.2906 1.0
S S58 2 0.2160 0.3764 0.9001 1.0
S S59 2 0.2550 0.0682 0.9067 1.0
N N60 2 0.0005 0.9647 0.3734 1.0
N N61 2 0.0111 0.4273 0.7903 1.0
N N62 2 0.0222 0.1233 0.8163 1.0
N N63 2 0.0679 0.1919 0.5958 1.0
N N64 2 0.0815 0.5560 0.5891 1.0
N N65 2 0.1013 0.3917 0.5836 1.0
N N66 2 0.3367 0.9758 0.7606 1.0
N N67 2 0.3510 0.4978 0.7668 1.0
N N68 2 0.4017 0.1289 0.7512 1.0
N N69 2 0.4101 0.3318 0.7605 1.0
Cl Cl70 2 0.0775 0.2815 0.1336 1.0
Cl Cl71 2 0.3513 0.0650 0.1294 1.0
Cl Cl72 2 0.3540 0.2488 0.2752 1.0
Cl Cl73 2 0.4721 0.3113 0.0555 1.0
F F74 2 0.2885 0.7973 0.4766 1.0
F F75 2 0.2996 0.7821 0.6153 1.0
F F76 2 0.4649 0.6892 0.5321 1.0
F F77 2 0.4763 0.8586 0.5253 1.0
]
|
[0.228,0.272,0.309,0.261,0.32,0.312,0.287,0.198,0.342,0.613,0.264,0.291,0.207,0.593,0.442,0.156,0.543,0.26,0.222,0.151,1.0,0.965,0.949,0.881,0.722,0.696,0.591,0.581,0.548,0.482,0.465,0.454,0.446,0.443,0.413,0.389,0.379,0.373,0.371,0.369]
|
COD
|
2208820
|
C42H50Cu2N2O10S4
|
data_[Cu4H72C84S8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9970]
_cell_length_b [7.8080]
_cell_length_c [27.8551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH18C21S2NO5]
_chemical_formula_sum '[Cu4 H72 C84 S8 N4 O20]'
_cell_volume [2304.1813]
_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 0.3907 0.0774 0.4955 1.0
H H1 4 0.2347 0.0944 0.7172 0.485
H H2 4 0.2712 0.5997 0.2173 0.485
H H3 4 0.2921 0.1609 0.8025 0.485
H H4 4 0.2993 0.0359 0.1808 0.485
H H5 4 0.3363 0.0348 0.6906 0.485
H H6 4 0.4445 0.1980 0.8774 0.485
H H7 4 0.4528 0.0692 0.2552 0.485
H H8 4 0.0088 0.6467 0.1672 1.0
H H9 4 0.0206 0.6957 0.2734 1.0
H H10 4 0.0671 0.7329 0.1276 1.0
H H11 4 0.0693 0.5503 0.7099 1.0
H H12 4 0.0697 0.1566 0.3888 1.0
H H13 4 0.2126 0.1127 0.9134 1.0
H H14 4 0.2275 0.2197 0.7198 0.515
H H15 4 0.2902 0.7389 0.6854 0.515
H H16 4 0.2965 0.6420 0.3997 1.0
H H17 4 0.2982 0.1435 0.8037 0.515
H H18 4 0.3064 0.5106 0.5153 1.0
H H19 4 0.3078 0.1338 0.2049 0.515
H H20 4 0.3255 0.1762 0.6898 0.515
H H21 4 0.4238 0.7298 0.8495 1.0
H H22 4 0.4336 0.0155 0.0564 1.0
H H23 4 0.4389 0.5366 0.8379 1.0
H H24 4 0.4396 0.7036 0.2571 0.515
H H25 4 0.4422 0.0851 0.8761 0.515
C C26 4 0.0065 0.0144 0.8117 1.0
C C27 4 0.0092 0.2149 0.3626 1.0
C C28 4 0.0288 0.7335 0.4963 1.0
C C29 4 0.0483 0.2008 0.5940 1.0
C C30 4 0.0588 0.6341 0.3020 1.0
C C31 4 0.0624 0.1145 0.8528 1.0
C C32 4 0.1704 0.6965 0.3349 1.0
C C33 4 0.1729 0.0498 0.8852 1.0
C C34 4 0.1844 0.1683 0.5385 1.0
C C35 4 0.2242 0.6018 0.3768 1.0
C C36 4 0.3024 0.0154 0.7185 0.485
C C37 4 0.3083 0.2486 0.7150 0.515
C C38 4 0.3647 0.5642 0.5437 1.0
C C39 4 0.3738 0.1220 0.8058 0.485
C C40 4 0.3744 0.7164 0.6873 0.515
C C41 4 0.3807 0.5044 0.6840 0.485
C C42 4 0.3828 0.1620 0.8054 0.515
C C43 4 0.3926 0.6158 0.8532 1.0
C C44 4 0.4034 0.0414 0.7657 0.485
C C45 4 0.4057 0.6490 0.6468 0.515
C C46 4 0.4102 0.2228 0.7637 0.515
C C47 4 0.4105 0.5863 0.6437 0.485
C C48 4 0.4170 0.7232 0.5262 1.0
C C49 4 0.4244 0.5749 0.9088 1.0
C C50 4 0.4648 0.7489 0.2304 0.515
C C51 4 0.4654 0.1440 0.8509 0.485
C C52 4 0.4686 0.1260 0.8492 0.515
C C53 4 0.4734 0.0160 0.2286 0.485
S S54 4 0.2304 0.6076 0.8189 1.0
S S55 4 0.2846 0.5987 0.5911 1.0
N N56 4 0.0739 0.2037 0.5446 1.0
O O57 4 0.2118 0.1834 0.4975 1.0
O O58 4 0.3450 0.6508 0.0148 1.0
O O59 4 0.3476 0.0076 0.4253 1.0
O O60 4 0.4698 0.1278 0.5664 1.0
O O61 4 0.4699 0.2181 0.9762 1.0
]
|
[0.223,0.22,0.151,0.273,0.389,0.221,0.131,0.282,0.131,0.567,0.658,0.658,0.189,0.371,0.687,0.797,0.528,0.296,0.436,0.448,1.0,0.604,0.54,0.502,0.484,0.464,0.461,0.413,0.408,0.369,0.352,0.35,0.346,0.331,0.328,0.328,0.32,0.287,0.284,0.262]
|
COD
|
2238324
|
C24H25ClN2O2
|
data_[H100C96N8Cl4O8]
loop_
_atom_type_symbol
_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 [7.0281]
_cell_length_b [9.7903]
_cell_length_c [30.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C24N2ClO2]
_chemical_formula_sum '[H100 C96 N8 Cl4 O8]'
_cell_volume [2084.9236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0220 0.2143 0.1552 1.0
H H1 4 0.0266 0.0467 0.8059 1.0
H H2 4 0.0420 0.0050 0.1092 1.0
H H3 4 0.0542 0.5975 0.1058 1.0
H H4 4 0.0733 0.1469 0.5269 1.0
H H5 4 0.1281 0.1795 0.7909 1.0
H H6 4 0.1512 0.0424 0.7652 1.0
H H7 4 0.1849 0.5943 0.4533 1.0
H H8 4 0.1888 0.0813 0.6492 1.0
H H9 4 0.2032 0.1719 0.8695 1.0
H H10 4 0.2150 0.7120 0.2892 1.0
H H11 4 0.2229 0.7225 0.1746 1.0
H H12 4 0.2376 0.6266 0.0058 1.0
H H13 4 0.2505 0.0749 0.4293 1.0
H H14 4 0.2542 0.0416 0.2414 1.0
H H15 4 0.2737 0.0204 0.3186 1.0
H H16 4 0.2776 0.1854 0.0023 1.0
H H17 4 0.3459 0.7217 0.5622 1.0
H H18 4 0.3493 0.0104 0.9517 1.0
H H19 4 0.3828 0.1122 0.1746 1.0
H H20 4 0.4163 0.1184 0.8844 1.0
H H21 4 0.4208 0.0873 0.8110 1.0
H H22 4 0.4445 0.6462 0.3930 1.0
H H23 4 0.4683 0.6156 0.1397 1.0
H H24 4 0.4801 0.2449 0.6799 1.0
C C25 4 0.0160 0.0144 0.3911 1.0
C C26 4 0.0293 0.2076 0.5036 1.0
C C27 4 0.0352 0.7120 0.8619 1.0
C C28 4 0.0644 0.0917 0.6343 1.0
C C29 4 0.0908 0.1023 0.9552 1.0
C C30 4 0.0958 0.6154 0.5637 1.0
C C31 4 0.1387 0.0821 0.7937 1.0
C C32 4 0.1501 0.1925 0.9889 1.0
C C33 4 0.1541 0.6961 0.0156 1.0
C C34 4 0.1953 0.0012 0.4118 1.0
C C35 4 0.2177 0.7147 0.5491 1.0
C C36 4 0.2205 0.5089 0.4407 1.0
C C37 4 0.2209 0.7289 0.8829 1.0
C C38 4 0.2928 0.0978 0.8704 1.0
C C39 4 0.2966 0.6199 0.9075 1.0
C C40 4 0.3145 0.0468 0.8243 1.0
C C41 4 0.3224 0.6362 0.3770 1.0
C C42 4 0.3303 0.6850 0.1918 1.0
C C43 4 0.3410 0.6942 0.2376 1.0
C C44 4 0.3618 0.0796 0.2585 1.0
C C45 4 0.3725 0.0669 0.3043 1.0
C C46 4 0.4748 0.6215 0.1714 1.0
C C47 4 0.4922 0.1602 0.1875 1.0
C C48 4 0.4985 0.6449 0.2628 1.0
N N49 4 0.2113 0.5209 0.3924 1.0
N N50 4 0.3348 0.6047 0.3298 1.0
Cl Cl51 4 0.4753 0.1290 0.5662 1.0
O O52 4 0.1631 0.5315 0.5973 1.0
O O53 4 0.1942 0.7490 0.2581 1.0
]
|
[0.159,0.224,0.279,0.288,0.309,0.438,0.253,0.24,0.533,0.433,0.247,0.487,0.477,0.357,0.344,0.333,0.22,0.173,0.249,0.534,1.0,0.52,0.439,0.413,0.318,0.24,0.232,0.227,0.219,0.209,0.201,0.175,0.167,0.166,0.164,0.162,0.151,0.149,0.149,0.143]
|
COD
|
2216817
|
C9H24CoN8O12
|
data_[Co16H384C144N128O192]
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 [28.0291]
_cell_length_b [8.6245]
_cell_length_c [36.9647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH24C9(N2O3)4]
_chemical_formula_sum '[Co16 H384 C144 N128 O192]'
_cell_volume [8091.5120]
_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
[
Co Co0 4 0.0160 0.7453 0.3466 1.0
Co Co1 4 0.2403 0.7328 0.6021 1.0
Co Co2 4 0.2691 0.2256 0.8905 1.0
Co Co3 4 0.4942 0.2392 0.1559 1.0
H H4 4 0.0044 0.6284 0.2078 1.0
H H5 4 0.0110 0.1973 0.4085 1.0
H H6 4 0.0120 0.5410 0.2925 1.0
H H7 4 0.0200 0.6575 0.0649 1.0
H H8 4 0.0375 0.1341 0.2259 1.0
H H9 4 0.0404 0.5898 0.1092 1.0
H H10 4 0.0409 0.5893 0.5910 1.0
H H11 4 0.0441 0.6495 0.9748 1.0
H H12 4 0.0521 0.5842 0.8055 1.0
H H13 4 0.0588 0.5070 0.0054 1.0
H H14 4 0.0595 0.1264 0.9810 1.0
H H15 4 0.0616 0.6028 0.7099 1.0
H H16 4 0.0642 0.0001 0.3437 1.0
H H17 4 0.0701 0.0006 0.9534 1.0
H H18 4 0.0734 0.1667 0.0714 1.0
H H19 4 0.0825 0.5405 0.4988 1.0
H H20 4 0.0862 0.0503 0.4554 1.0
H H21 4 0.0906 0.5394 0.3723 1.0
H H22 4 0.0926 0.6967 0.6079 1.0
H H23 4 0.0943 0.6603 0.0171 1.0
H H24 4 0.1055 0.1805 0.1188 1.0
H H25 4 0.1056 0.0780 0.5887 1.0
H H26 4 0.1094 0.6676 0.3545 1.0
H H27 4 0.1282 0.0076 0.6649 1.0
H H28 4 0.1322 0.1009 0.0928 1.0
H H29 4 0.1322 0.1579 0.5625 1.0
H H30 4 0.1367 0.0344 0.4973 1.0
H H31 4 0.1374 0.1896 0.9763 1.0
H H32 4 0.1471 0.0796 0.7308 1.0
H H33 4 0.1496 0.0954 0.2274 1.0
H H34 4 0.1504 0.1422 0.0214 1.0
H H35 4 0.1506 0.6628 0.1798 1.0
H H36 4 0.1551 0.6828 0.4236 1.0
H H37 4 0.1555 0.2129 0.1961 1.0
H H38 4 0.1602 0.5411 0.6757 1.0
H H39 4 0.1703 0.5898 0.2460 1.0
H H40 4 0.1819 0.0653 0.8620 1.0
H H41 4 0.1896 0.5171 0.1929 1.0
H H42 4 0.1922 0.1626 0.3258 1.0
H H43 4 0.1965 0.0592 0.3595 1.0
H H44 4 0.2045 0.1816 0.2381 1.0
H H45 4 0.2078 0.5782 0.7185 1.0
H H46 4 0.2091 0.6432 0.3347 1.0
H H47 4 0.2161 0.2135 0.4317 1.0
H H48 4 0.2215 0.5290 0.3949 1.0
H H49 4 0.2341 0.5489 0.8161 1.0
H H50 4 0.2421 0.6894 0.5021 1.0
H H51 4 0.2532 0.6045 0.0478 1.0
H H52 4 0.2594 0.0965 0.4435 1.0
H H53 4 0.2644 0.0647 0.6722 1.0
H H54 4 0.2722 0.0765 0.7637 0.288
H H55 4 0.2722 0.5024 0.2410 0.712
H H56 4 0.2755 0.6874 0.2445 0.712
H H57 4 0.2760 0.6763 0.2419 0.288
H H58 4 0.2770 0.2151 0.9941 1.0
H H59 4 0.2839 0.1092 0.2814 0.612
H H60 4 0.2873 0.0292 0.1020 1.0
H H61 4 0.2906 0.1357 0.1604 1.0
H H62 4 0.2928 0.5461 0.7673 0.388
H H63 4 0.2979 0.7166 0.0638 1.0
H H64 4 0.3100 0.6498 0.1693 1.0
H H65 4 0.3120 0.5529 0.1364 1.0
H H66 4 0.3170 0.0186 0.2381 0.388
H H67 4 0.3171 0.2409 0.2718 0.612
H H68 4 0.3255 0.5645 0.6359 1.0
H H69 4 0.3257 0.5896 0.2478 0.712
H H70 4 0.3276 0.0045 0.2441 0.612
H H71 4 0.3282 0.5863 0.2466 0.288
H H72 4 0.3283 0.0520 0.8015 0.288
H H73 4 0.3303 0.7063 0.2803 0.288
H H74 4 0.3306 0.0232 0.8082 0.712
H H75 4 0.3387 0.6616 0.3122 0.712
H H76 4 0.3395 0.1635 0.3152 0.612
H H77 4 0.3398 0.1856 0.2919 0.388
H H78 4 0.3450 0.6223 0.7677 0.388
H H79 4 0.3486 0.5764 0.7873 0.612
H H80 4 0.3579 0.1768 0.0756 1.0
H H81 4 0.3636 0.6610 0.4068 1.0
H H82 4 0.3652 0.6870 0.9321 1.0
H H83 4 0.3672 0.0429 0.3222 0.388
H H84 4 0.3704 0.6285 0.4800 1.0
H H85 4 0.3733 0.5765 0.0145 1.0
H H86 4 0.3922 0.2116 0.8880 1.0
H H87 4 0.3924 0.6400 0.5276 1.0
H H88 4 0.3949 0.5411 0.8933 1.0
H H89 4 0.3965 0.6931 0.8688 1.0
H H90 4 0.4011 0.1462 0.1446 1.0
H H91 4 0.4091 0.1060 0.4848 1.0
H H92 4 0.4189 0.7394 0.4344 1.0
H H93 4 0.4222 0.0290 0.1254 1.0
H H94 4 0.4259 0.1059 0.7877 1.0
H H95 4 0.4270 0.5703 0.0546 1.0
H H96 4 0.4284 0.0776 0.9868 1.0
H H97 4 0.4295 0.0615 0.9019 1.0
H H98 4 0.4440 0.5484 0.9975 1.0
H H99 4 0.4445 0.0127 0.6622 1.0
H H100 4 0.4500 0.0688 0.0343 1.0
H H101 4 0.4547 0.6237 0.2719 1.0
H H102 4 0.4589 0.1028 0.6999 1.0
H H103 4 0.4608 0.5712 0.5104 1.0
H H104 4 0.4631 0.1040 0.5245 1.0
H H105 4 0.4678 0.1338 0.4006 1.0
H H106 4 0.4718 0.2181 0.4403 1.0
H H107 4 0.4854 0.1113 0.2854 1.0
H H108 4 0.4961 0.7155 0.5832 1.0
H H109 4 0.4971 0.0266 0.2079 1.0
C C110 4 0.0238 0.6789 0.0920 1.0
C C111 4 0.0380 0.5333 0.6551 1.0
C C112 4 0.0512 0.0096 0.6967 1.0
C C113 4 0.0577 0.6801 0.6080 1.0
C C114 4 0.0732 0.5910 0.9951 1.0
C C115 4 0.0827 0.0420 0.9806 1.0
C C116 4 0.0971 0.6915 0.9231 1.0
C C117 4 0.1072 0.5236 0.9767 1.0
C C118 4 0.1083 0.1830 0.0933 1.0
C C119 4 0.1293 0.1621 0.5883 1.0
C C120 4 0.1376 0.1023 0.9938 1.0
C C121 4 0.1436 0.5316 0.2234 1.0
C C122 4 0.1539 0.5528 0.1871 1.0
C C123 4 0.1736 0.1347 0.2165 1.0
C C124 4 0.1909 0.0041 0.1984 1.0
C C125 4 0.1976 0.6031 0.5253 1.0
C C126 4 0.2072 0.0176 0.6197 1.0
C C127 4 0.2387 0.5164 0.6587 1.0
C C128 4 0.2624 0.5037 0.3335 1.0
C C129 4 0.2951 0.5904 0.2541 0.712
C C130 4 0.2959 0.5007 0.2825 0.288
C C131 4 0.2978 0.5019 0.8646 1.0
C C132 4 0.3087 0.6283 0.2610 0.288
C C133 4 0.3132 0.5781 0.2984 0.712
C C134 4 0.3183 0.1177 0.9698 1.0
C C135 4 0.3195 0.1447 0.2866 0.612
C C136 4 0.3255 0.5253 0.7646 0.388
C C137 4 0.3467 0.0225 0.2732 0.612
C C138 4 0.3571 0.0831 0.2949 0.388
C C139 4 0.3779 0.6426 0.8832 1.0
C C140 4 0.3817 0.7405 0.9170 1.0
C C141 4 0.3849 0.5675 0.5051 1.0
C C142 4 0.4031 0.5090 0.0312 1.0
C C143 4 0.4146 0.1839 0.5802 1.0
C C144 4 0.4252 0.1650 0.8893 1.0
C C145 4 0.4324 0.0427 0.5074 1.0
C C146 4 0.4355 0.0086 0.0095 1.0
C C147 4 0.4405 0.5134 0.8015 1.0
C C148 4 0.4487 0.0327 0.8422 1.0
C C149 4 0.4712 0.2341 0.4139 1.0
N N150 4 0.0062 0.5406 0.1964 1.0
N N151 4 0.0150 0.0840 0.2030 1.0
N N152 4 0.0386 0.5543 0.8232 1.0
N N153 4 0.0424 0.5330 0.6924 1.0
N N154 4 0.0848 0.1812 0.7894 1.0
N N155 4 0.0929 0.6454 0.3707 1.0
N N156 4 0.1149 0.2393 0.3883 1.0
N N157 4 0.1220 0.7085 0.4093 1.0
N N158 4 0.1293 0.6733 0.7890 1.0
N N159 4 0.2154 0.1115 0.3482 1.0
N N160 4 0.2162 0.0312 0.8730 1.0
N N161 4 0.2262 0.5566 0.3446 1.0
N N162 4 0.2347 0.6928 0.5230 1.0
N N163 4 0.2470 0.0067 0.3382 1.0
N N164 4 0.2514 0.2000 0.4383 1.0
N N165 4 0.2541 0.7123 0.9404 1.0
N N166 4 0.2552 0.0077 0.6505 1.0
N N167 4 0.2583 0.2141 0.5536 1.0
N N168 4 0.2622 0.7059 0.0554 1.0
N N169 4 0.2759 0.0467 0.1499 1.0
N N170 4 0.2820 0.2100 0.9722 1.0
N N171 4 0.2899 0.6014 0.1455 1.0
N N172 4 0.2909 0.5337 0.6231 1.0
N N173 4 0.3713 0.1941 0.7048 1.0
N N174 4 0.3904 0.2048 0.0912 1.0
N N175 4 0.3988 0.7302 0.1136 1.0
N N176 4 0.4187 0.1335 0.1287 1.0
N N177 4 0.4191 0.6855 0.7092 1.0
N N178 4 0.4457 0.0370 0.8053 1.0
N N179 4 0.4710 0.0678 0.6818 1.0
N N180 4 0.4756 0.5741 0.2953 1.0
N N181 4 0.4842 0.0281 0.2987 1.0
O O182 4 0.0137 0.0666 0.1299 1.0
O O183 4 0.0352 0.1903 0.7721 1.0
O O184 4 0.0510 0.6485 0.9040 1.0
O O185 4 0.0554 0.1313 0.6803 1.0
O O186 4 0.0641 0.6516 0.6487 1.0
O O187 4 0.0669 0.2345 0.8710 1.0
O O188 4 0.0804 0.6693 0.7689 1.0
O O189 4 0.0911 0.5853 0.2167 1.0
O O190 4 0.1060 0.0712 0.8125 1.0
O O191 4 0.1120 0.2182 0.2825 1.0
O O192 4 0.1283 0.6440 0.9600 1.0
O O193 4 0.1329 0.1076 0.3859 1.0
O O194 4 0.1463 0.1558 0.9085 1.0
O O195 4 0.1483 0.7008 0.8260 1.0
O O196 4 0.1599 0.6491 0.7729 1.0
O O197 4 0.1733 0.5178 0.4923 1.0
O O198 4 0.1811 0.1440 0.6215 1.0
O O199 4 0.1869 0.5982 0.5546 1.0
O O200 4 0.1885 0.5818 0.0933 1.0
O O201 4 0.2162 0.6400 0.6445 1.0
O O202 4 0.2285 0.0689 0.1846 1.0
O O203 4 0.2384 0.6553 0.4463 1.0
O O204 4 0.2386 0.1234 0.5247 1.0
O O205 4 0.2448 0.6712 0.9059 1.0
O O206 4 0.2607 0.1800 0.5862 1.0
O O207 4 0.2669 0.5928 0.3057 1.0
O O208 4 0.2773 0.1570 0.0491 1.0
O O209 4 0.2785 0.6264 0.9696 1.0
O O210 4 0.2882 0.1158 0.8472 1.0
O O211 4 0.3194 0.0919 0.3920 1.0
O O212 4 0.3225 0.6196 0.8561 1.0
O O213 4 0.3260 0.1017 0.9392 1.0
O O214 4 0.3346 0.1874 0.7155 1.0
O O215 4 0.3461 0.0454 0.0043 1.0
O O216 4 0.3600 0.2132 0.6683 1.0
O O217 4 0.3691 0.6685 0.5900 1.0
O O218 4 0.3793 0.6033 0.1178 1.0
O O219 4 0.3830 0.1230 0.5450 1.0
O O220 4 0.3900 0.7189 0.2154 1.0
O O221 4 0.4000 0.5739 0.6858 1.0
O O222 4 0.4016 0.0864 0.2836 1.0
O O223 4 0.4182 0.1825 0.7298 1.0
O O224 4 0.4219 0.1490 0.8489 1.0
O O225 4 0.4362 0.6331 0.8187 1.0
O O226 4 0.4466 0.7439 0.6327 1.0
O O227 4 0.4608 0.1431 0.6001 1.0
O O228 4 0.4684 0.7002 0.7272 1.0
O O229 4 0.4722 0.5686 0.3670 1.0
]
|
[0.747,0.87,0.747,0.315,0.38,0.729,0.634,0.357,0.16,0.734,0.736,0.513,0.725,0.486,0.357,0.735,0.759,0.72,0.467,0.793,1.0,0.969,0.7,0.694,0.663,0.646,0.633,0.632,0.554,0.546,0.528,0.519,0.517,0.513,0.512,0.51,0.494,0.472,0.472,0.467]
|
COD
|
2217916
|
C20H32N2O2S2
|
data_[H128C80S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4374]
_cell_length_b [11.5276]
_cell_length_c [23.0106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C10SNO]
_chemical_formula_sum '[H128 C80 S8 N8 O8]'
_cell_volume [2116.6724]
_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 0.0300 0.5550 0.7995 1.0
H H1 4 0.0401 0.7104 0.7149 1.0
H H2 4 0.0519 0.1955 0.8903 1.0
H H3 4 0.1035 0.0892 0.4959 1.0
H H4 4 0.1152 0.5378 0.9048 1.0
H H5 4 0.1203 0.6607 0.4458 1.0
H H6 4 0.1285 0.2228 0.4893 1.0
H H7 4 0.1315 0.0269 0.9771 1.0
H H8 4 0.1501 0.6640 0.5165 1.0
H H9 4 0.1586 0.0739 0.0889 1.0
H H10 4 0.2092 0.5569 0.6010 1.0
H H11 4 0.2439 0.6280 0.0083 1.0
H H12 4 0.2742 0.1901 0.6701 1.0
H H13 4 0.2751 0.1365 0.4931 1.0
H H14 4 0.2852 0.7422 0.0993 1.0
H H15 4 0.2882 0.0553 0.6792 1.0
H H16 4 0.2955 0.0047 0.9609 1.0
H H17 4 0.2961 0.0541 0.1925 1.0
H H18 4 0.3226 0.1123 0.6226 1.0
H H19 4 0.3268 0.2402 0.7741 1.0
H H20 4 0.3373 0.6119 0.1123 1.0
H H21 4 0.3393 0.6482 0.3173 1.0
H H22 4 0.3405 0.6636 0.6860 1.0
H H23 4 0.3628 0.7402 0.4549 1.0
H H24 4 0.3761 0.1063 0.0507 1.0
H H25 4 0.3828 0.1607 0.3645 1.0
H H26 4 0.4119 0.1277 0.1655 1.0
H H27 4 0.4305 0.2096 0.8814 1.0
H H28 4 0.4388 0.6172 0.0262 1.0
H H29 4 0.4429 0.5201 0.5678 1.0
H H30 4 0.4537 0.6784 0.5175 1.0
H H31 4 0.4800 0.1790 0.2794 1.0
C C32 4 0.0082 0.7235 0.1908 1.0
C C33 4 0.0152 0.6158 0.2180 1.0
C C34 4 0.0328 0.0173 0.3177 1.0
C C35 4 0.0463 0.2320 0.3721 1.0
C C36 4 0.0847 0.0284 0.3806 1.0
C C37 4 0.0930 0.1348 0.4089 1.0
C C38 4 0.1557 0.1469 0.4781 1.0
C C39 4 0.2014 0.6440 0.4858 1.0
C C40 4 0.2372 0.5147 0.4897 1.0
C C41 4 0.2531 0.0209 0.1009 1.0
C C42 4 0.3338 0.1219 0.6652 1.0
C C43 4 0.3421 0.0267 0.0536 1.0
C C44 4 0.3489 0.6672 0.0287 1.0
C C45 4 0.3540 0.7213 0.4949 1.0
C C46 4 0.3645 0.0511 0.1658 1.0
C C47 4 0.3657 0.6842 0.0965 1.0
C C48 4 0.4443 0.2468 0.2968 1.0
C C49 4 0.4562 0.6495 0.7121 1.0
C C50 4 0.4617 0.2213 0.3636 1.0
C C51 4 0.4954 0.0339 0.8082 1.0
S S52 4 0.0870 0.6053 0.2987 1.0
S S53 4 0.4487 0.6366 0.7906 1.0
N N54 4 0.2912 0.5852 0.3205 1.0
N N55 4 0.3397 0.0201 0.8012 1.0
O O56 4 0.0153 0.5046 0.3159 1.0
O O57 4 0.0688 0.7163 0.3235 1.0
]
|
[0.234,0.207,0.461,0.272,0.09,0.355,0.532,0.37,0.249,0.247,0.251,0.299,0.366,0.228,0.242,0.514,0.354,0.261,0.224,0.273,1.0,0.374,0.368,0.336,0.214,0.212,0.181,0.179,0.167,0.16,0.141,0.135,0.135,0.128,0.118,0.114,0.109,0.108,0.107,0.101]
|
COD
|
2016715
|
C19H28N4O4
|
data_[H56C38N8O8]
loop_
_atom_type_symbol
_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 [7.7859]
_cell_length_b [7.8937]
_cell_length_c [16.1300]
_cell_angle_alpha [81.9790]
_cell_angle_beta [77.6080]
_cell_angle_gamma [80.2340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H28C19(NO)4]
_chemical_formula_sum '[H56 C38 N8 O8]'
_cell_volume [948.7222]
_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 0.0093 0.2414 0.8590 1.0
H H1 2 0.0143 0.5675 0.8981 1.0
H H2 2 0.0980 0.0158 0.6507 1.0
H H3 2 0.1108 0.6060 0.2503 1.0
H H4 2 0.1318 0.6397 0.0135 1.0
H H5 2 0.1351 0.3888 0.1591 1.0
H H6 2 0.1438 0.1768 0.0605 1.0
H H7 2 0.1674 0.8413 0.0996 1.0
H H8 2 0.1759 0.7903 0.2410 1.0
H H9 2 0.1882 0.8359 0.8199 1.0
H H10 2 0.1894 0.7094 0.4588 1.0
H H11 2 0.2105 0.3179 0.9845 1.0
H H12 2 0.2884 0.5249 0.7557 1.0
H H13 2 0.3094 0.5764 0.0503 1.0
H H14 2 0.3096 0.9869 0.8996 1.0
H H15 2 0.3297 0.6999 0.8622 1.0
H H16 2 0.3466 0.1557 0.1874 1.0
H H17 2 0.3468 0.5143 0.3327 1.0
H H18 2 0.3508 0.5819 0.6560 1.0
H H19 2 0.3563 0.9029 0.3695 1.0
H H20 2 0.3727 0.9894 0.1373 1.0
H H21 2 0.3832 0.0492 0.8016 1.0
H H22 2 0.3930 0.4857 0.1788 1.0
H H23 2 0.4432 0.2900 0.4188 1.0
H H24 2 0.4591 0.6709 0.1637 1.0
H H25 2 0.4616 0.6699 0.3055 1.0
H H26 2 0.4620 0.3170 0.0547 1.0
H H27 2 0.4670 0.1514 0.0070 1.0
C C28 2 0.1150 0.4210 0.1001 1.0
C C29 2 0.1221 0.7337 0.1281 1.0
C C30 2 0.1275 0.8479 0.5624 1.0
C C31 2 0.1505 0.9943 0.5936 1.0
C C32 2 0.1780 0.5952 0.0662 1.0
C C33 2 0.1884 0.6843 0.2126 1.0
C C34 2 0.2052 0.8122 0.4788 1.0
C C35 2 0.2108 0.2763 0.0453 1.0
C C36 2 0.2519 0.1106 0.5402 1.0
C C37 2 0.3043 0.9271 0.4263 1.0
C C38 2 0.3168 0.8013 0.8191 1.0
C C39 2 0.3316 0.0813 0.4544 1.0
C C40 2 0.3811 0.5960 0.2036 1.0
C C41 2 0.3851 0.5704 0.7124 1.0
C C42 2 0.3881 0.9499 0.8463 1.0
C C43 2 0.4032 0.2146 0.0561 1.0
C C44 2 0.4050 0.7462 0.7322 1.0
C C45 2 0.4205 0.0973 0.1386 1.0
C C46 2 0.4425 0.5596 0.2887 1.0
N N47 2 0.0131 0.7309 0.6167 1.0
N N48 2 0.2727 0.2615 0.5772 1.0
N N49 2 0.4305 0.1910 0.4002 1.0
N N50 2 0.4924 0.8557 0.6807 1.0
O O51 2 0.0209 0.3893 0.4155 1.0
O O52 2 0.0466 0.2398 0.3088 1.0
O O53 2 0.2140 0.2704 0.6538 1.0
O O54 2 0.3512 0.3756 0.5305 1.0
]
|
[0.319,0.343,0.233,0.308,0.268,0.198,0.274,0.661,0.404,0.432,0.293,0.615,0.136,0.311,0.269,0.925,0.466,0.39,0.492,0.27,1.0,0.718,0.61,0.575,0.394,0.342,0.289,0.284,0.266,0.232,0.213,0.208,0.205,0.185,0.185,0.171,0.168,0.165,0.163,0.158]
|
COD
|
2203174
|
C18H16N6O2
|
data_[H128C144N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5131]
_cell_length_b [31.8620]
_cell_length_c [12.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H8C9N3O]
_chemical_formula_sum '[H128 C144 N48 O16]'
_cell_volume [3302.5903]
_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 0.0020 0.6566 0.1068 1.0
H H1 8 0.0368 0.5376 0.7376 1.0
H H2 8 0.0440 0.5453 0.5211 1.0
H H3 8 0.0580 0.7188 0.5290 1.0
H H4 8 0.0673 0.5685 0.0859 1.0
H H5 8 0.0920 0.1886 0.1239 1.0
H H6 8 0.0930 0.0350 0.2808 1.0
H H7 8 0.1056 0.6431 0.8504 1.0
H H8 8 0.1080 0.2283 0.2885 1.0
H H9 8 0.1570 0.1258 0.2487 1.0
H H10 8 0.1723 0.0151 0.9110 1.0
H H11 8 0.1785 0.0698 0.6737 1.0
H H12 8 0.1820 0.1687 0.6879 1.0
H H13 8 0.1870 0.7173 0.9989 1.0
H H14 8 0.2210 0.1630 0.8713 1.0
H H15 8 0.2342 0.5597 0.9290 1.0
C C16 8 0.0066 0.0197 0.3153 1.0
C C17 8 0.0255 0.0216 0.7093 1.0
C C18 8 0.0344 0.2163 0.1292 1.0
C C19 8 0.0456 0.2393 0.2242 1.0
C C20 8 0.0488 0.0958 0.0345 1.0
C C21 8 0.0511 0.7328 0.4568 1.0
C C22 8 0.0835 0.5396 0.1060 1.0
C C23 8 0.1022 0.1450 0.4082 1.0
C C24 8 0.1089 0.7080 0.8436 1.0
C C25 8 0.1138 0.6135 0.4478 1.0
C C26 8 0.1246 0.7289 0.9427 1.0
C C27 8 0.1394 0.6359 0.6459 1.0
C C28 8 0.1490 0.0408 0.6567 1.0
C C29 8 0.1841 0.6657 0.8275 1.0
C C30 8 0.1915 0.1273 0.3253 1.0
C C31 8 0.2001 0.0374 0.9642 1.0
C C32 8 0.2020 0.6324 0.5307 1.0
C C33 8 0.2033 0.5178 0.0547 1.0
N N34 8 0.0237 0.7233 0.7608 1.0
N N35 8 0.0521 0.0557 0.0025 1.0
N N36 8 0.1549 0.1482 0.5107 1.0
N N37 8 0.1657 0.6115 0.3440 1.0
N N38 8 0.2287 0.6579 0.7147 1.0
N N39 8 0.2383 0.0220 0.5800 1.0
O O40 8 0.0149 0.6190 0.6714 1.0
O O41 8 0.1655 0.1171 0.0548 1.0
]
|
[0.553,0.339,0.403,0.511,0.428,0.186,0.872,0.169,0.612,0.377,0.277,0.408,0.208,0.173,0.726,0.359,0.286,0.582,0.677,0.723,1.0,0.864,0.836,0.743,0.575,0.507,0.404,0.388,0.384,0.37,0.359,0.356,0.355,0.347,0.345,0.344,0.305,0.273,0.271,0.27]
|
COD
|
2207926
|
C29H34N2S4
|
data_[H68C58S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8860]
_cell_length_b [12.4270]
_cell_length_c [14.7520]
_cell_angle_alpha [90.6200]
_cell_angle_beta [94.2400]
_cell_angle_gamma [101.2500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H34C29(S2N)2]
_chemical_formula_sum '[H68 C58 S8 N4]'
_cell_volume [1413.5558]
_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 0.0015 0.8893 0.1802 1.0
H H1 2 0.0063 0.6608 0.4080 1.0
H H2 2 0.0152 0.8635 0.8287 1.0
H H3 2 0.0412 0.1566 0.0724 1.0
H H4 2 0.0524 0.5642 0.1391 1.0
H H5 2 0.0543 0.6578 0.3062 1.0
H H6 2 0.0842 0.9105 0.4526 1.0
H H7 2 0.1483 0.1241 0.4540 1.0
H H8 2 0.1780 0.6138 0.6756 1.0
H H9 2 0.1897 0.9337 0.3088 1.0
H H10 2 0.2073 0.7170 0.9948 1.0
H H11 2 0.2117 0.5352 0.1983 1.0
H H12 2 0.2181 0.7335 0.1475 1.0
H H13 2 0.2216 0.4269 0.7581 1.0
H H14 2 0.2569 0.0556 0.0457 1.0
H H15 2 0.2789 0.2048 0.2872 1.0
H H16 2 0.2855 0.1716 0.8068 1.0
H H17 2 0.2888 0.7012 0.4436 1.0
H H18 2 0.2991 0.5392 0.5030 1.0
H H19 2 0.3026 0.6598 0.8271 1.0
H H20 2 0.3145 0.4375 0.6671 1.0
H H21 2 0.3145 0.4711 0.9047 1.0
H H22 2 0.3304 0.6622 0.3472 1.0
H H23 2 0.3360 0.1263 0.4981 1.0
H H24 2 0.3515 0.9544 0.7683 1.0
H H25 2 0.3918 0.6885 0.1608 1.0
H H26 2 0.3923 0.1929 0.6660 1.0
H H27 2 0.3934 0.5159 0.4163 1.0
H H28 2 0.4100 0.7284 0.0128 1.0
H H29 2 0.4684 0.8541 0.6682 1.0
H H30 2 0.4796 0.6078 0.7193 1.0
H H31 2 0.4839 0.4875 0.2184 1.0
H H32 2 0.4872 0.0045 0.9093 1.0
H H33 2 0.4937 0.6672 0.8690 1.0
C C34 2 0.0070 0.5049 0.3611 1.0
C C35 2 0.0087 0.8942 0.4006 1.0
C C36 2 0.0406 0.1185 0.7625 1.0
C C37 2 0.0692 0.6266 0.3655 1.0
C C38 2 0.0722 0.9075 0.3144 1.0
C C39 2 0.0752 0.1756 0.1360 1.0
C C40 2 0.1094 0.3381 0.4154 1.0
C C41 2 0.1306 0.4505 0.4027 1.0
C C42 2 0.1655 0.1431 0.5916 1.0
C C43 2 0.1755 0.5638 0.1407 1.0
C C44 2 0.1804 0.3821 0.0554 1.0
C C45 2 0.2103 0.1548 0.7548 1.0
C C46 2 0.2153 0.4956 0.0615 1.0
C C47 2 0.2355 0.1602 0.5001 1.0
C C48 2 0.2416 0.1368 0.1621 1.0
C C49 2 0.2591 0.6428 0.3976 1.0
C C50 2 0.2743 0.1675 0.6702 1.0
C C51 2 0.2756 0.4787 0.7150 1.0
C C52 2 0.2791 0.6781 0.1272 1.0
C C53 2 0.2833 0.5686 0.9948 1.0
C C54 2 0.2887 0.5347 0.4371 1.0
C C55 2 0.2983 0.6850 0.0251 1.0
C C56 2 0.3115 0.0743 0.1033 1.0
C C57 2 0.3256 0.1627 0.2468 1.0
C C58 2 0.3896 0.6170 0.8449 1.0
C C59 2 0.4294 0.5550 0.7626 1.0
C C60 2 0.4549 0.9322 0.7854 1.0
C C61 2 0.4656 0.0385 0.1300 1.0
C C62 2 0.4773 0.1281 0.2740 1.0
S S63 2 0.0643 0.7586 0.6202 1.0
S S64 2 0.0877 0.3212 0.1529 1.0
S S65 2 0.2145 0.3042 0.9660 1.0
S S66 2 0.2969 0.3042 0.4738 1.0
N N67 2 0.1485 0.5399 0.6760 1.0
N N68 2 0.3263 0.5405 0.9148 1.0
]
|
[0.275,0.289,0.299,0.295,0.259,0.237,0.23,0.225,0.261,0.253,0.164,0.081,0.158,0.404,0.41,0.213,0.295,0.231,0.405,0.53,1.0,0.935,0.824,0.807,0.655,0.63,0.526,0.513,0.501,0.396,0.383,0.383,0.34,0.338,0.327,0.287,0.286,0.285,0.271,0.27]
|
COD
|
2312476
|
C6H10N8O12
|
data_[H80C48N64O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1927]
_cell_length_b [21.9265]
_cell_length_c [21.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C3(N2O3)2]
_chemical_formula_sum '[H80 C48 N64 O96]'
_cell_volume [2908.4440]
_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 0.0170 0.1312 0.5858 1.0
H H1 8 0.0260 0.7456 0.6270 1.0
H H2 8 0.0690 0.1758 0.9480 1.0
H H3 8 0.0700 0.1966 0.8423 1.0
H H4 8 0.1080 0.6691 0.8147 1.0
H H5 8 0.1440 0.0067 0.7598 1.0
H H6 8 0.1490 0.7040 0.7625 1.0
H H7 8 0.1610 0.0777 0.6826 1.0
H H8 8 0.1970 0.1616 0.6165 1.0
H H9 8 0.2490 0.5985 0.7374 1.0
C C10 8 0.0028 0.6466 0.4641 1.0
C C11 8 0.0102 0.6172 0.3066 1.0
C C12 8 0.0225 0.0852 0.1375 1.0
C C13 8 0.0422 0.5273 0.3451 1.0
C C14 8 0.0980 0.1066 0.0767 1.0
C C15 8 0.2129 0.5931 0.0437 1.0
N N16 8 0.0322 0.1807 0.2051 1.0
N N17 8 0.0349 0.5548 0.0629 1.0
N N18 8 0.0552 0.0275 0.8817 1.0
N N19 8 0.0836 0.5830 0.2596 1.0
N N20 8 0.1041 0.5274 0.2851 1.0
N N21 8 0.1193 0.1547 0.9848 1.0
N N22 8 0.1998 0.6217 0.9889 1.0
N N23 8 0.2030 0.6787 0.4577 1.0
O O24 8 0.0011 0.7011 0.2423 1.0
O O25 8 0.0092 0.7057 0.6250 1.0
O O26 8 0.0353 0.5282 0.5676 1.0
O O27 8 0.0525 0.5284 0.1132 1.0
O O28 8 0.0771 0.1402 0.6211 1.0
O O29 8 0.0975 0.2115 0.1612 1.0
O O30 8 0.1219 0.0515 0.4720 1.0
O O31 8 0.1584 0.0702 0.8590 1.0
O O32 8 0.1955 0.1721 0.4088 1.0
O O33 8 0.2033 0.6757 0.7852 1.0
O O34 8 0.2280 0.0655 0.7159 1.0
O O35 8 0.2390 0.2107 0.5018 1.0
]
|
[0.363,0.092,0.671,0.397,0.882,0.566,0.592,0.205,0.505,0.751,0.492,0.458,0.685,0.346,0.575,0.71,0.914,0.228,0.318,0.189,1.0,0.575,0.533,0.433,0.429,0.415,0.396,0.333,0.326,0.292,0.269,0.258,0.248,0.233,0.229,0.222,0.201,0.201,0.189,0.187]
|
COD
|
2223965
|
C40H48CoN4Na2O12S4
|
data_[Na8Co4H192C160S16N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0300]
_cell_length_b [13.1700]
_cell_length_c [17.4690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CoH48C40S4(NO3)4]
_chemical_formula_sum '[Na8 Co4 H192 C160 S16 N16 O48]'
_cell_volume [4792.0012]
_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
[
Na Na0 8 0.1871 0.2828 0.1796 1.0
Co Co1 4 0.0000 0.0170 0.7500 1.0
H H2 8 0.0012 0.4492 0.5779 1.0
H H3 8 0.0149 0.1761 0.1420 1.0
H H4 8 0.0204 0.2502 0.0747 1.0
H H5 8 0.0246 0.3398 0.1945 1.0
H H6 8 0.0352 0.3037 0.8861 1.0
H H7 8 0.0613 0.4084 0.4601 1.0
H H8 8 0.0613 0.0551 0.0622 1.0
H H9 8 0.0698 0.1522 0.0155 1.0
H H10 8 0.0879 0.2808 0.2510 1.0
H H11 8 0.0926 0.4969 0.7312 1.0
H H12 8 0.1220 0.2102 0.8678 1.0
H H13 8 0.1459 0.4614 0.6436 1.0
H H14 8 0.1480 0.0343 0.0248 1.0
H H15 8 0.1505 0.4326 0.2868 1.0
H H16 8 0.1617 0.4080 0.4647 1.0
H H17 8 0.1684 0.1109 0.7777 1.0
H H18 8 0.1721 0.0279 0.1238 1.0
H H19 8 0.1762 0.0737 0.8672 1.0
H H20 8 0.1855 0.4223 0.7368 1.0
H H21 8 0.2131 0.2364 0.6564 1.0
H H22 8 0.2177 0.0467 0.3042 1.0
H H23 8 0.2285 0.4927 0.6097 1.0
H H24 8 0.2351 0.2381 0.3573 1.0
H H25 8 0.2494 0.0020 0.0520 1.0
C C26 8 0.0395 0.4477 0.9234 1.0
C C27 8 0.0432 0.2230 0.1314 1.0
C C28 8 0.0553 0.1421 0.6479 1.0
C C29 8 0.0614 0.3608 0.9024 1.0
C C30 8 0.0624 0.3071 0.1947 1.0
C C31 8 0.0771 0.4672 0.4463 1.0
C C32 8 0.0897 0.1114 0.0664 1.0
C C33 8 0.1140 0.1139 0.3744 1.0
C C34 8 0.1236 0.3565 0.9052 1.0
C C35 8 0.1262 0.4593 0.2303 1.0
C C36 8 0.1371 0.4668 0.4494 1.0
C C37 8 0.1477 0.2679 0.8848 1.0
C C38 8 0.1532 0.0722 0.0749 1.0
C C39 8 0.1622 0.4442 0.9292 1.0
C C40 8 0.1693 0.4825 0.7020 1.0
C C41 8 0.1994 0.0950 0.8348 1.0
C C42 8 0.2085 0.2651 0.8896 1.0
C C43 8 0.2249 0.4403 0.9328 1.0
C C44 8 0.2428 0.0122 0.8330 1.0
C C45 8 0.2476 0.3536 0.9142 1.0
S S46 8 0.0894 0.2016 0.5966 1.0
S S47 8 0.1731 0.1787 0.4414 1.0
N N48 8 0.0308 0.0994 0.6834 1.0
N N49 8 0.0715 0.0661 0.3270 1.0
O O50 8 0.0989 0.3783 0.1717 1.0
O O51 8 0.1000 0.1712 0.1386 1.0
O O52 8 0.1931 0.1597 0.0850 1.0
O O53 8 0.2211 0.4521 0.2105 1.0
O O54 8 0.2375 0.1827 0.8730 1.0
O O55 8 0.2477 0.2494 0.3192 1.0
]
|
[0.32,0.25,0.406,0.388,0.346,0.284,0.376,0.34,0.326,0.663,0.491,0.82,0.326,0.754,0.752,0.356,0.322,0.29,0.374,0.39,1.0,0.944,0.936,0.856,0.833,0.806,0.773,0.725,0.48,0.447,0.442,0.441,0.405,0.384,0.351,0.342,0.341,0.327,0.321,0.3]
|
COD
|
2216410
|
C18H19N3Ni2O8
|
data_[Ni8H76C72N12O32]
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 [C2/c]
_cell_length_a [13.4008]
_cell_length_b [8.4880]
_cell_length_c [20.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ni2H19C18N3O8]
_chemical_formula_sum '[Ni8 H76 C72 N12 O32]'
_cell_volume [2196.9251]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 8 0.0461 0.0776 0.0571 1.0
H H1 8 0.0069 0.4880 0.5824 1.0
H H2 8 0.0513 0.3976 0.8716 1.0
H H3 8 0.0613 0.2155 0.3584 0.5
H H4 8 0.0704 0.3991 0.6491 1.0
H H5 8 0.1677 0.1535 0.7516 1.0
H H6 8 0.1735 0.3782 0.4985 1.0
H H7 8 0.1899 0.4572 0.0353 1.0
H H8 8 0.2305 0.3897 0.5778 1.0
H H9 8 0.2368 0.3677 0.3276 1.0
H H10 8 0.2445 0.2658 0.8611 1.0
C C11 8 0.0076 0.2506 0.5691 1.0
C C12 8 0.0085 0.3970 0.6110 1.0
C C13 8 0.0666 0.2213 0.2020 1.0
C C14 8 0.1089 0.2842 0.2668 1.0
C C15 8 0.1793 0.0424 0.4823 1.0
C C16 8 0.2060 0.3271 0.2837 1.0
C C17 8 0.2172 0.2461 0.1707 1.0
C C18 8 0.2198 0.4406 0.5337 1.0
C C19 8 0.2364 0.1873 0.7633 1.0
N N20 8 0.0307 0.2345 0.3155 0.5
N N21 8 0.1182 0.2010 0.1547 1.0
O O22 8 0.0305 0.2584 0.9947 1.0
O O23 8 0.0480 0.1288 0.6020 1.0
O O24 8 0.0991 0.1016 0.4401 1.0
O O25 8 0.1772 0.0270 0.0372 1.0
]
|
[0.238,0.483,0.34,0.892,0.174,0.896,0.675,0.562,0.621,0.824,0.905,0.557,0.495,0.385,0.58,0.673,0.557,0.432,0.499,0.642,1.0,0.92,0.868,0.756,0.753,0.676,0.603,0.585,0.464,0.449,0.424,0.424,0.404,0.381,0.378,0.367,0.355,0.349,0.337,0.329]
|
COD
|
2016232
|
C12H8O5Zn
|
data_[Zn4H32C48O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6930]
_cell_length_b [7.0491]
_cell_length_c [9.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8C12O5]
_chemical_formula_sum '[Zn4 H32 C48 O20]'
_cell_volume [1065.5878]
_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 0.4995 0.6007 0.7593 1.0
H H1 4 0.0316 0.1590 0.9337 1.0
H H2 4 0.0322 0.6493 0.3144 1.0
H H3 4 0.1031 0.0946 0.5502 1.0
H H4 4 0.1049 0.5997 0.7420 1.0
H H5 4 0.2533 0.1002 0.6039 1.0
H H6 4 0.2554 0.6019 0.7730 1.0
H H7 4 0.4572 0.6680 0.0600 1.0
H H8 4 0.4581 0.1650 0.4130 1.0
C C9 4 0.0915 0.1577 0.9515 1.0
C C10 4 0.0922 0.6501 0.3313 1.0
C C11 4 0.1338 0.1967 0.5224 1.0
C C12 4 0.1352 0.7018 0.7859 1.0
C C13 4 0.1366 0.0035 0.9039 1.0
C C14 4 0.2246 0.1999 0.5541 1.0
C C15 4 0.2261 0.7030 0.8054 1.0
C C16 4 0.2287 0.0019 0.9298 1.0
C C17 4 0.2713 0.1520 0.0124 1.0
C C18 4 0.2720 0.6488 0.3715 1.0
C C19 4 0.3647 0.1445 0.0754 1.0
C C20 4 0.3659 0.6423 0.3582 1.0
O O21 4 0.3934 0.5114 0.6246 1.0
O O22 4 0.3953 0.0132 0.8247 1.0
O O23 4 0.4066 0.2019 0.5815 1.0
O O24 4 0.4072 0.7028 0.8728 1.0
O O25 4 0.4998 0.6565 0.1252 1.0
]
|
[0.425,0.661,0.79,0.501,0.638,0.961,0.334,0.873,0.811,0.981,0.923,0.445,0.592,0.79,0.409,0.485,0.602,0.485,0.302,0.75,1.0,0.999,0.959,0.947,0.908,0.898,0.88,0.78,0.777,0.771,0.764,0.645,0.603,0.598,0.596,0.594,0.591,0.578,0.532,0.504]
|
COD
|
2213581
|
C16H18O2
|
data_[H72C64O8]
loop_
_atom_type_symbol
_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 [9.4822]
_cell_length_b [20.6081]
_cell_length_c [6.9712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C8O]
_chemical_formula_sum '[H72 C64 O8]'
_cell_volume [1286.1101]
_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 0.0355 0.1298 0.7290 1.0
H H1 4 0.0371 0.1102 0.5106 1.0
H H2 4 0.0425 0.1738 0.0748 1.0
H H3 4 0.0806 0.5173 0.8962 1.0
H H4 4 0.1263 0.6902 0.1267 1.0
H H5 4 0.1287 0.7095 0.9084 1.0
H H6 4 0.1460 0.0711 0.1116 1.0
H H7 4 0.1595 0.2450 0.7960 1.0
H H8 4 0.2269 0.5713 0.2261 1.0
H H9 4 0.3165 0.0950 0.8083 1.0
H H10 4 0.3171 0.6690 0.5684 1.0
H H11 4 0.3406 0.5420 0.1246 1.0
H H12 4 0.3647 0.0499 0.3728 1.0
H H13 4 0.3754 0.6622 0.1497 1.0
H H14 4 0.3777 0.2340 0.5605 1.0
H H15 4 0.3818 0.7181 0.7616 1.0
H H16 4 0.4020 0.0438 0.9714 1.0
H H17 4 0.4542 0.1164 0.9938 1.0
C C18 4 0.0266 0.6189 0.9082 1.0
C C19 4 0.1284 0.5600 0.9091 1.0
C C20 4 0.1310 0.1653 0.1797 1.0
C C21 4 0.1394 0.6739 0.0031 1.0
C C22 4 0.1924 0.1039 0.2020 1.0
C C23 4 0.1984 0.5762 0.7497 1.0
C C24 4 0.2004 0.2135 0.3123 1.0
C C25 4 0.2581 0.5718 0.1069 1.0
C C26 4 0.2919 0.6403 0.0483 1.0
C C27 4 0.3156 0.6263 0.8477 1.0
C C28 4 0.3234 0.0913 0.3591 1.0
C C29 4 0.3317 0.2009 0.4711 1.0
C C30 4 0.3620 0.6737 0.7144 1.0
C C31 4 0.3943 0.1395 0.4970 1.0
C C32 4 0.4126 0.0821 0.8989 1.0
C C33 4 0.4701 0.6226 0.8263 1.0
O O34 4 0.1618 0.5572 0.5758 1.0
O O35 4 0.4909 0.5688 0.7145 1.0
]
|
[0.633,0.691,0.769,0.967,0.32,0.301,0.575,0.468,0.45,0.526,0.629,0.51,0.225,0.339,0.774,0.288,0.331,0.62,0.991,0.923,1.0,0.824,0.791,0.789,0.747,0.745,0.638,0.621,0.611,0.608,0.602,0.595,0.505,0.503,0.466,0.457,0.417,0.4,0.388,0.35]
|
COD
|
2234481
|
C50H32F12O9
|
data_[H32C50O9F12]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [9.3857]
_cell_length_b [11.2748]
_cell_length_c [12.6150]
_cell_angle_alpha [105.7150]
_cell_angle_beta [97.9690]
_cell_angle_gamma [103.1670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H32C50(O3F4)3]
_chemical_formula_sum '[H32 C50 O9 F12]'
_cell_volume [1222.3467]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0326 0.2923 0.3313 1.0
H H1 2 0.0781 0.6659 0.9444 1.0
H H2 2 0.0832 0.8825 0.8288 1.0
H H3 2 0.1198 0.9126 0.4756 1.0
H H4 2 0.2381 0.0852 0.6335 1.0
H H5 2 0.2651 0.1466 0.2832 0.5
H H6 2 0.2674 0.4835 0.6448 1.0
H H7 2 0.2990 0.8375 0.2264 1.0
H H8 2 0.3286 0.7347 0.9475 1.0
H H9 2 0.3316 0.3428 0.4242 0.5
H H10 2 0.3630 0.3834 0.8896 1.0
H H11 2 0.3771 0.2735 0.5588 0.5
H H12 2 0.4003 0.5066 0.1176 1.0
H H13 2 0.4140 0.8317 0.5337 0.5
H H14 2 0.4245 0.6449 0.7968 1.0
H H15 2 0.4333 0.1657 0.2706 0.5
H H16 2 0.4539 0.6575 0.4345 0.5
H H17 2 0.4681 0.0529 0.7822 1.0
H H18 2 0.4750 0.1136 0.5355 0.5
H H19 2 0.4980 0.3652 0.4070 0.5
C C20 2 0.0203 0.5338 0.7899 1.0
C C21 2 0.0224 0.7843 0.6623 1.0
C C22 2 0.0240 0.6245 0.3976 1.0
C C23 2 0.0367 0.7955 0.5604 1.0
C C24 2 0.0778 0.4798 0.7009 1.0
C C25 2 0.0913 0.8894 0.7579 1.0
C C26 2 0.1140 0.9068 0.5471 1.0
C C27 2 0.1159 0.6294 0.8830 1.0
C C28 2 0.1194 0.2006 0.8556 1.0
C C29 2 0.1423 0.4993 0.2080 1.0
C C30 2 0.1709 0.0029 0.7487 1.0
C C31 2 0.1826 0.0095 0.6412 1.0
C C32 2 0.2286 0.5213 0.7051 1.0
C C33 2 0.2397 0.1268 0.8510 1.0
C C34 2 0.2656 0.6701 0.8850 1.0
C C35 2 0.2704 0.0965 0.9623 1.0
C C36 2 0.3231 0.6168 0.7958 1.0
C C37 2 0.3286 0.6609 0.1729 1.0
C C38 2 0.3670 0.7931 0.2027 1.0
C C39 2 0.3680 0.1677 0.3238 0.5
C C40 2 0.3893 0.2048 0.8394 1.0
C C41 2 0.4153 0.3060 0.4206 0.5
C C42 2 0.4275 0.5957 0.1380 1.0
C C43 2 0.4309 0.3383 0.8673 1.0
C C44 2 0.4569 0.2781 0.5174 0.5
C C45 2 0.4851 0.1575 0.4794 0.5
C C46 2 0.4938 0.1420 0.8032 1.0
O O47 2 0.0470 0.3086 0.5363 1.0
O O48 2 0.1569 0.6506 0.4128 1.0
O O49 2 0.1812 0.6015 0.1740 1.0
O O50 2 0.2236 0.4369 0.2264 1.0
O O51 2 0.3837 0.0885 0.3822 0.5
F F52 2 0.0143 0.8746 0.1459 1.0
F F53 2 0.1038 0.2448 0.7696 1.0
F F54 2 0.1484 0.0505 0.9974 1.0
F F55 2 0.1508 0.2999 0.9504 1.0
F F56 2 0.3492 0.0118 0.9550 1.0
F F57 2 0.3519 0.2028 0.0465 1.0
]
|
[0.215,0.219,0.209,0.283,0.228,0.286,0.262,0.248,0.375,0.484,0.252,0.483,0.317,0.515,0.509,0.25,0.309,0.25,0.515,0.281,1.0,0.861,0.708,0.64,0.502,0.431,0.4,0.386,0.378,0.341,0.34,0.327,0.321,0.315,0.292,0.285,0.28,0.266,0.242,0.241]
|
COD
|
2229888
|
C10H11NO2S
|
data_[H44C40S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3273]
_cell_length_b [9.5614]
_cell_length_c [13.0681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10SNO2]
_chemical_formula_sum '[H44 C40 S4 N4 O8]'
_cell_volume [1039.3372]
_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 0.0051 0.0241 0.2269 1.0
H H1 4 0.0270 0.1637 0.2889 1.0
H H2 4 0.1326 0.6361 0.2765 1.0
H H3 4 0.1989 0.0607 0.0673 1.0
H H4 4 0.2187 0.6312 0.8450 1.0
H H5 4 0.2285 0.1213 0.5453 1.0
H H6 4 0.3474 0.1561 0.8107 1.0
H H7 4 0.3695 0.6815 0.9114 1.0
H H8 4 0.3734 0.5377 0.8539 1.0
H H9 4 0.4157 0.1827 0.1310 1.0
H H10 4 0.4409 0.7081 0.1320 1.0
C C11 4 0.0488 0.5935 0.2342 1.0
C C12 4 0.1196 0.5264 0.1444 1.0
C C13 4 0.1673 0.6020 0.0584 1.0
C C14 4 0.2443 0.5309 0.9804 1.0
C C15 4 0.2898 0.0134 0.0929 1.0
C C16 4 0.2943 0.6310 0.5932 1.0
C C17 4 0.3070 0.6015 0.8897 1.0
C C18 4 0.4214 0.0856 0.1308 1.0
C C19 4 0.4326 0.6949 0.6304 1.0
C C20 4 0.4412 0.1119 0.8347 1.0
S S21 4 0.1213 0.7200 0.5448 1.0
N N22 4 0.4443 0.5271 0.3329 1.0
O O23 4 0.1392 0.1063 0.6484 1.0
O O24 4 0.2664 0.1021 0.4851 1.0
]
|
[0.288,0.272,0.321,0.273,0.187,0.151,0.385,0.534,0.483,0.56,0.172,0.393,0.157,0.303,0.397,0.306,0.356,0.546,0.176,0.206,1.0,0.595,0.496,0.42,0.414,0.187,0.15,0.149,0.145,0.144,0.141,0.137,0.132,0.124,0.122,0.12,0.118,0.116,0.114,0.114]
|
COD
|
2022685
|
C10H2Br8Fe
|
data_[Fe1H2C10Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9395]
_cell_length_b [7.0548]
_cell_length_c [8.9271]
_cell_angle_alpha [67.5770]
_cell_angle_beta [76.1600]
_cell_angle_gamma [86.4610]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeH2(C5Br4)2]
_chemical_formula_sum '[Fe1 H2 C10 Br8]'
_cell_volume [392.0574]
_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
[
Fe Fe0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.2650 0.1808 0.5376 1.0
C C2 2 0.2493 0.5846 0.6289 1.0
C C3 2 0.2505 0.3669 0.6804 1.0
C C4 2 0.2568 0.6705 0.4545 1.0
C C5 2 0.2606 0.3150 0.5389 1.0
C C6 2 0.2630 0.5035 0.3994 1.0
Br Br7 2 0.2289 0.7343 0.7657 1.0
Br Br8 2 0.2344 0.1789 0.8979 1.0
Br Br9 2 0.2435 0.9477 0.3243 1.0
Br Br10 2 0.2694 0.5265 0.1828 1.0
]
|
[0.344,0.605,0.341,0.516,0.638,0.678,0.666,0.592,0.393,0.635,0.577,0.597,0.62,0.338,0.586,0.721,0.637,0.551,0.951,0.511,1.0,0.888,0.88,0.739,0.651,0.647,0.636,0.624,0.612,0.566,0.562,0.543,0.538,0.516,0.516,0.499,0.497,0.492,0.469,0.462]
|
COD
|
2012829
|
C22H22ClKN6O
|
data_[K4H88.0C88.0N24Cl4.0O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5724]
_cell_length_b [7.4976]
_cell_length_c [24.2640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH22C22N6ClO]
_chemical_formula_sum '[K4 H88.0 C88.0 N24 Cl4.0 O4]'
_cell_volume [2217.1580]
_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
[
K K0 4 0.0317 0.7411 0.0783 1.0
H H1 4 0.0038 0.0381 0.7073 1.0
H H2 4 0.0816 0.5305 0.7412 1.0
H H3 4 0.1721 0.2395 0.8616 1.0
H H4 4 0.2065 0.6150 0.4996 1.0
H H5 4 0.2093 0.7486 0.7687 1.0
H H6 4 0.2173 0.1059 0.6768 0.3
H H7 4 0.2228 0.0265 0.5749 1.0
H H8 4 0.2262 0.0324 0.4416 1.0
H H9 4 0.2274 0.2349 0.7670 0.3
H H10 4 0.2296 0.0887 0.6642 0.7
H H11 4 0.2530 0.5267 0.3489 1.0
H H12 4 0.2561 0.1547 0.3331 0.3
H H13 4 0.2564 0.1146 0.0784 1.0
H H14 4 0.2838 0.5798 0.0510 1.0
H H15 4 0.2867 0.5192 0.7664 0.3
H H16 4 0.3019 0.0153 0.7524 0.3
H H17 4 0.3035 0.7395 0.2015 1.0
H H18 4 0.3153 0.0309 0.7451 0.7
H H19 4 0.3403 0.1991 0.8439 0.3
H H20 4 0.3725 0.1265 0.2788 0.3
H H21 4 0.3983 0.7198 0.9511 0.35
H H22 4 0.4059 0.5536 0.8966 0.3
H H23 4 0.4071 0.0695 0.3635 0.35
H H24 4 0.4072 0.5672 0.9941 0.35
H H25 4 0.4090 0.5431 0.8596 0.35
H H26 4 0.4117 0.6641 0.0546 0.35
H H27 4 0.4128 0.0299 0.9612 0.35
H H28 4 0.4157 0.5329 0.9245 0.35
H H29 4 0.4184 0.7211 0.3341 0.3
H H30 4 0.4263 0.6478 0.3757 0.35
H H31 4 0.4316 0.2100 0.5624 0.35
H H32 4 0.4425 0.6234 0.4992 0.35
H H33 4 0.4439 0.1607 0.0644 0.35
H H34 4 0.4442 0.7389 0.3722 0.35
H H35 4 0.4458 0.1485 0.9224 0.35
H H36 4 0.4561 0.5184 0.4862 0.35
H H37 4 0.4597 0.2394 0.9872 0.35
H H38 4 0.4608 0.2389 0.5950 0.3
H H39 4 0.4661 0.0135 0.5720 0.35
H H40 4 0.4720 0.1976 0.4891 0.35
H H41 4 0.4757 0.5489 0.5389 0.35
H H42 4 0.4956 0.0651 0.4010 0.3
C C43 4 0.0153 0.7366 0.3830 1.0
C C44 4 0.0485 0.6271 0.8044 1.0
C C45 4 0.0733 0.7391 0.3526 1.0
C C46 4 0.0990 0.6224 0.7736 1.0
C C47 4 0.1515 0.6079 0.3702 1.0
C C48 4 0.1748 0.7488 0.2901 1.0
C C49 4 0.1832 0.0372 0.9215 1.0
C C50 4 0.1899 0.2127 0.9059 1.0
C C51 4 0.2008 0.6150 0.3379 1.0
C C52 4 0.2097 0.0037 0.9872 1.0
C C53 4 0.2220 0.1510 0.4536 1.0
C C54 4 0.2403 0.1400 0.0345 1.0
C C55 4 0.2477 0.1856 0.5183 1.0
C C56 4 0.2800 0.0220 0.7044 0.3
C C57 4 0.2806 0.0358 0.5694 1.0
C C58 4 0.2866 0.2098 0.3120 0.3
C C59 4 0.2923 0.0089 0.6973 0.7
C C60 4 0.3411 0.0713 0.2998 0.3
C C61 4 0.3737 0.0680 0.7095 0.3
C C62 4 0.3845 0.0650 0.6961 0.7
C C63 4 0.4345 0.5202 0.8713 0.3
C C64 4 0.4563 0.6285 0.0401 0.35
C C65 4 0.4581 0.0052 0.4087 0.35
C C66 4 0.4704 0.7265 0.4712 0.35
C C67 4 0.4762 0.5401 0.4988 0.35
C C68 4 0.4776 0.6885 0.8588 0.3
C C69 4 0.4782 0.1129 0.6564 0.7
C C70 4 0.4801 0.1240 0.7696 0.3
C C71 4 0.4837 0.5945 0.8879 0.35
C C72 4 0.4842 0.1531 0.6833 0.3
C C73 4 0.4857 0.7207 0.4158 0.35
C C74 4 0.4891 0.1053 0.7486 0.7
C C75 4 0.4977 0.2062 0.9683 0.35
C C76 4 0.5000 0.1650 0.6069 0.35
N N77 4 0.3764 0.0716 0.6359 0.7
N N78 4 0.4504 0.6350 0.7739 0.7
N N79 4 0.0110 0.6248 0.9156 1.0
N N80 4 0.0342 0.0924 0.1162 1.0
N N81 4 0.0436 0.1883 0.5613 1.0
N N82 4 0.0705 0.1437 0.0805 1.0
N N83 4 0.3803 0.0890 0.6564 0.3
N N84 4 0.4563 0.6745 0.7487 0.3
Cl Cl85 4 0.4509 0.6199 0.6641 0.7
Cl Cl86 4 0.4729 0.6296 0.6456 0.3
O O87 4 0.2521 0.6667 0.1758 1.0
]
|
[0.337,0.298,0.702,0.34,0.408,0.19,0.514,0.34,0.413,0.728,0.182,0.583,0.619,0.208,0.138,0.291,0.404,0.374,0.293,0.922,1.0,0.782,0.773,0.699,0.57,0.418,0.401,0.401,0.386,0.381,0.366,0.352,0.335,0.311,0.265,0.256,0.255,0.249,0.234,0.224]
|
COD
|
2224845
|
C15H22ClNO4S
|
data_[H44C30S2N2Cl2O8]
loop_
_atom_type_symbol
_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 [P1]
_cell_length_a [7.1958]
_cell_length_b [9.3680]
_cell_length_c [13.4124]
_cell_angle_alpha [69.8940]
_cell_angle_beta [76.7900]
_cell_angle_gamma [85.5600]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H22C15SNClO4]
_chemical_formula_sum '[H44 C30 S2 N2 Cl2 O8]'
_cell_volume [826.5669]
_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 0.0277 0.1837 0.4377 1.0
H H1 1 0.0393 0.7354 0.2873 1.0
H H2 1 0.0718 0.4957 0.5483 1.0
H H3 1 0.0731 0.9197 0.7230 1.0
H H4 1 0.0934 0.3214 0.8921 1.0
H H5 1 0.1199 0.0839 0.0226 1.0
H H6 1 0.1370 0.4630 0.0560 1.0
H H7 1 0.2123 0.7809 0.7475 1.0
H H8 1 0.2283 0.4261 0.7860 1.0
H H9 1 0.2342 0.9323 0.0311 1.0
H H10 1 0.2519 0.6337 0.6049 1.0
H H11 1 0.2527 0.9102 0.6338 1.0
H H12 1 0.2568 0.2542 0.7076 1.0
H H13 1 0.2770 0.0380 0.0919 1.0
H H14 1 0.3289 0.8156 0.3025 1.0
H H15 1 0.3332 0.3637 0.2669 1.0
H H16 1 0.3451 0.9920 0.8375 1.0
H H17 1 0.3514 0.3175 0.9633 1.0
H H18 1 0.4067 0.6066 0.2009 1.0
H H19 1 0.4688 0.3651 0.0990 1.0
H H20 1 0.4967 0.5536 0.3035 1.0
H H21 1 0.5021 0.9511 0.3640 1.0
H H22 1 0.5030 0.0970 0.9420 1.0
H H23 1 0.5632 0.4598 0.8072 1.0
H H24 1 0.5712 0.1310 0.6803 1.0
H H25 1 0.5768 0.2296 0.1687 1.0
H H26 1 0.6000 0.6160 0.0370 1.0
H H27 1 0.6125 0.7390 0.6167 1.0
H H28 1 0.6643 0.3172 0.8747 1.0
H H29 1 0.6667 0.0698 0.7810 1.0
H H30 1 0.7089 0.7166 0.1520 1.0
H H31 1 0.7726 0.3097 0.7079 1.0
H H32 1 0.7891 0.8746 0.6754 1.0
H H33 1 0.7966 0.3892 0.0180 1.0
H H34 1 0.8071 0.7887 0.9466 1.0
H H35 1 0.8450 0.4775 0.2784 1.0
H H36 1 0.8464 0.7967 0.3396 1.0
H H37 1 0.8558 0.6567 0.8981 1.0
H H38 1 0.8608 0.0389 0.3797 1.0
H H39 1 0.8709 0.2909 0.2120 1.0
H H40 1 0.9502 0.8856 0.2199 1.0
H H41 1 0.9700 0.1160 0.8680 1.0
H H42 1 0.9716 0.6743 0.9790 1.0
H H43 1 0.9819 0.5824 0.1735 1.0
C C44 1 0.0154 0.5730 0.5736 1.0
C C45 1 0.0377 0.7672 0.6497 1.0
C C46 1 0.0761 0.9155 0.3321 1.0
C C47 1 0.0900 0.1097 0.4105 1.0
C C48 1 0.1224 0.6543 0.6087 1.0
C C49 1 0.1547 0.8524 0.6924 1.0
C C50 1 0.2132 0.3253 0.8403 1.0
C C51 1 0.2166 0.2045 0.7864 1.0
C C52 1 0.2418 0.0359 0.0276 1.0
C C53 1 0.2681 0.8901 0.3296 1.0
C C54 1 0.2817 0.0842 0.4053 1.0
C C55 1 0.3729 0.9712 0.3658 1.0
C C56 1 0.3765 0.0975 0.8249 1.0
C C57 1 0.3815 0.2874 0.8983 1.0
C C58 1 0.4711 0.3819 0.2478 1.0
C C59 1 0.5067 0.5446 0.2326 1.0
C C60 1 0.5583 0.3388 0.1467 1.0
C C61 1 0.5693 0.3497 0.8305 1.0
C C62 1 0.5728 0.1407 0.7498 1.0
C C63 1 0.6333 0.3018 0.7310 1.0
C C64 1 0.6975 0.6088 0.1618 1.0
C C65 1 0.7414 0.7177 0.6147 1.0
C C66 1 0.7488 0.4169 0.0834 1.0
C C67 1 0.8273 0.6055 0.5760 1.0
C C68 1 0.8473 0.7977 0.6502 1.0
C C69 1 0.8482 0.6850 0.9612 1.0
C C70 1 0.8696 0.5180 0.1996 1.0
C C71 1 0.9008 0.3873 0.1520 1.0
C C72 1 0.9684 0.8252 0.2911 1.0
C C73 1 0.9913 0.0230 0.3746 1.0
S S74 1 0.4177 0.1911 0.4462 1.0
S S75 1 0.6867 0.4996 0.5344 1.0
N N76 1 0.3883 0.1187 0.9298 1.0
N N77 1 0.7097 0.5851 0.0538 1.0
Cl Cl78 1 0.3517 0.6668 0.9616 1.0
Cl Cl79 1 0.7399 0.0336 0.0346 1.0
O O80 1 0.0387 0.1347 0.8073 1.0
O O81 1 0.0882 0.3794 0.0936 1.0
O O82 1 0.2965 0.2969 0.4846 1.0
O O83 1 0.5406 0.0955 0.5103 1.0
O O84 1 0.5462 0.4084 0.6436 1.0
O O85 1 0.5575 0.2796 0.3366 1.0
O O86 1 0.5651 0.5988 0.4705 1.0
O O87 1 0.8064 0.3982 0.4922 1.0
]
|
[0.299,0.179,0.179,0.235,0.293,0.228,0.228,0.161,0.161,0.224,0.326,0.326,0.32,0.32,0.382,0.34,0.249,0.453,0.194,0.194,1.0,0.509,0.508,0.442,0.439,0.419,0.418,0.304,0.299,0.297,0.282,0.28,0.257,0.251,0.216,0.189,0.187,0.186,0.181,0.175]
|
COD
|
2215216
|
C26H20Br4N2O5
|
data_[H80C104Br16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4675]
_cell_length_b [12.3257]
_cell_length_c [16.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C26Br4N2O5]
_chemical_formula_sum '[H80 C104 Br16 N8 O20]'
_cell_volume [2501.4351]
_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 0.0447 0.7059 0.6497 1.0
H H1 4 0.0458 0.6093 0.0805 1.0
H H2 4 0.0465 0.0676 0.1490 1.0
H H3 4 0.1337 0.2463 0.2699 1.0
H H4 4 0.1416 0.5579 0.9319 1.0
H H5 4 0.2071 0.7461 0.2591 1.0
H H6 4 0.2072 0.5024 0.0945 1.0
H H7 4 0.2279 0.0948 0.5374 1.0
H H8 4 0.2544 0.6815 0.9020 1.0
H H9 4 0.3082 0.5120 0.2513 1.0
H H10 4 0.3199 0.6043 0.0585 1.0
H H11 4 0.3465 0.5043 0.0066 1.0
H H12 4 0.3686 0.2220 0.6082 1.0
H H13 4 0.4034 0.0724 0.7958 1.0
H H14 4 0.4184 0.6239 0.2198 1.0
H H15 4 0.4346 0.2140 0.7129 1.0
H H16 4 0.4448 0.6103 0.8107 1.0
H H17 4 0.4844 0.0434 0.2285 1.0
H H18 4 0.4908 0.1212 0.5843 1.0
H H19 4 0.4996 0.5584 0.1255 1.0
C C20 4 0.0028 0.1016 0.7759 1.0
C C21 4 0.0208 0.5828 0.3963 1.0
C C22 4 0.0257 0.5558 0.8094 1.0
C C23 4 0.0304 0.6698 0.4494 1.0
C C24 4 0.0451 0.5252 0.1720 1.0
C C25 4 0.0648 0.6750 0.7072 1.0
C C26 4 0.1050 0.0748 0.8511 1.0
C C27 4 0.1091 0.5134 0.4066 1.0
C C28 4 0.1215 0.5875 0.8739 1.0
C C29 4 0.1308 0.7015 0.5185 1.0
C C30 4 0.1609 0.7044 0.7721 1.0
C C31 4 0.1891 0.6610 0.8564 1.0
C C32 4 0.1947 0.1401 0.8689 1.0
C C33 4 0.1963 0.2341 0.8188 1.0
C C34 4 0.2077 0.5378 0.4770 1.0
C C35 4 0.2177 0.6283 0.5314 1.0
C C36 4 0.2632 0.0440 0.5869 1.0
C C37 4 0.2849 0.2036 0.3391 1.0
C C38 4 0.2907 0.1141 0.9410 1.0
C C39 4 0.3428 0.5274 0.0638 1.0
C C40 4 0.3651 0.0305 0.7412 1.0
C C41 4 0.3815 0.1770 0.9605 1.0
C C42 4 0.3837 0.2254 0.4122 1.0
C C43 4 0.4000 0.1709 0.6582 1.0
C C44 4 0.4443 0.5482 0.2233 1.0
C C45 4 0.4847 0.1002 0.6411 1.0
Br Br46 4 0.0911 0.2447 0.5684 1.0
Br Br47 4 0.2815 0.0800 0.2692 1.0
Br Br48 4 0.3496 0.6569 0.6224 1.0
Br Br49 4 0.4907 0.6372 0.4451 1.0
N N50 4 0.3162 0.1054 0.6678 1.0
N N51 4 0.4502 0.5147 0.1374 1.0
O O52 4 0.0031 0.5656 0.0909 1.0
O O53 4 0.1318 0.5485 0.2249 1.0
O O54 4 0.1412 0.7123 0.0633 1.0
O O55 4 0.2952 0.0266 0.9927 1.0
O O56 4 0.4645 0.1652 0.4323 1.0
]
|
[0.337,0.391,0.43,0.418,0.299,0.274,0.7,0.342,0.207,0.426,0.563,0.405,0.441,0.339,0.419,0.327,0.28,0.599,0.308,0.502,1.0,0.405,0.349,0.345,0.317,0.284,0.255,0.252,0.234,0.231,0.228,0.227,0.224,0.223,0.22,0.213,0.212,0.21,0.208,0.206]
|
COD
|
2236940
|
C26H30N2O2
|
data_[H120C104N8O8]
loop_
_atom_type_symbol
_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 [14.0907]
_cell_length_b [15.0480]
_cell_length_c [10.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H15C13NO]
_chemical_formula_sum '[H120 C104 N8 O8]'
_cell_volume [2203.4435]
_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 0.0093 0.8897 0.1867 1.0
H H1 4 0.0207 0.0385 0.0117 1.0
H H2 4 0.0413 0.5896 0.3294 1.0
H H3 4 0.0457 0.0404 0.7757 1.0
H H4 4 0.0460 0.2292 0.8124 1.0
H H5 4 0.0479 0.7935 0.7990 1.0
H H6 4 0.0542 0.5622 0.0524 1.0
H H7 4 0.0568 0.8977 0.5760 1.0
H H8 4 0.0650 0.9725 0.2467 1.0
H H9 4 0.0796 0.4973 0.3852 1.0
H H10 4 0.0899 0.9795 0.4884 1.0
H H11 4 0.0974 0.1711 0.9209 1.0
H H12 4 0.1002 0.6474 0.1204 1.0
H H13 4 0.1044 0.3352 0.6014 1.0
H H14 4 0.1064 0.2178 0.4527 1.0
H H15 4 0.1288 0.9084 0.0031 1.0
H H16 4 0.1359 0.1213 0.2955 1.0
H H17 4 0.1365 0.7974 0.2784 1.0
H H18 4 0.1423 0.2968 0.0295 1.0
H H19 4 0.1542 0.6059 0.6013 1.0
H H20 4 0.1637 0.5857 0.0292 1.0
H H21 4 0.1853 0.1227 0.1568 1.0
H H22 4 0.1859 0.8735 0.3625 1.0
H H23 4 0.1903 0.4014 0.2392 1.0
H H24 4 0.2028 0.4331 0.0932 1.0
H H25 4 0.2180 0.6287 0.2956 1.0
H H26 4 0.2187 0.0651 0.7070 1.0
H H27 4 0.2234 0.0566 0.2659 1.0
H H28 4 0.2344 0.4285 0.6256 1.0
H H29 4 0.2462 0.5316 0.3451 1.0
C C30 4 0.0103 0.2674 0.9957 1.0
C C31 4 0.0147 0.9287 0.2617 1.0
C C32 4 0.0178 0.5956 0.6735 1.0
C C33 4 0.0310 0.5187 0.7572 1.0
C C34 4 0.0365 0.1992 0.8962 1.0
C C35 4 0.0390 0.8733 0.3805 1.0
C C36 4 0.0415 0.9334 0.5000 1.0
C C37 4 0.0576 0.5277 0.3061 1.0
C C38 4 0.0700 0.3835 0.1309 1.0
C C39 4 0.0809 0.7142 0.5297 1.0
C C40 4 0.1055 0.6482 0.6351 1.0
C C41 4 0.1094 0.7692 0.8122 1.0
C C42 4 0.1119 0.5863 0.0921 1.0
C C43 4 0.1355 0.8276 0.3631 1.0
C C44 4 0.1392 0.5292 0.2081 1.0
C C45 4 0.1480 0.6988 0.7477 1.0
C C46 4 0.1578 0.7602 0.4670 1.0
C C47 4 0.1587 0.4330 0.1674 1.0
C C48 4 0.1592 0.3255 0.5502 1.0
C C49 4 0.1597 0.2559 0.4624 1.0
C C50 4 0.1779 0.7997 0.9028 1.0
C C51 4 0.1815 0.8697 0.9925 1.0
C C52 4 0.1963 0.1155 0.2494 1.0
C C53 4 0.2293 0.5671 0.2695 1.0
C C54 4 0.2372 0.3814 0.5648 1.0
C C55 4 0.2419 0.2442 0.3888 1.0
N N56 4 0.0839 0.3129 0.0485 1.0
N N57 4 0.2383 0.6833 0.7937 1.0
O O58 4 0.1103 0.4933 0.7890 1.0
O O59 4 0.2410 0.7425 0.4944 1.0
]
|
[0.191,0.191,0.266,0.289,0.289,0.266,0.212,0.212,0.31,0.31,0.263,0.263,0.176,0.176,0.214,0.095,0.095,0.214,0.406,0.406,1.0,0.936,0.569,0.568,0.556,0.555,0.454,0.45,0.405,0.401,0.386,0.363,0.335,0.332,0.33,0.328,0.325,0.324,0.3,0.291]
|
COD
|
2207056
|
C19H24Br2N10NiO5
|
data_[Ni4H96C76Br8N40O20]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8702]
_cell_length_b [12.9262]
_cell_length_c [13.9436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH24C19Br2(N2O)5]
_chemical_formula_sum '[Ni4 H96 C76 Br8 N40 O20]'
_cell_volume [2696.8734]
_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 0.3593 0.2500 1.0
H H1 8 0.0170 0.1053 0.0050 1.0
H H2 8 0.0260 0.1414 0.2986 1.0
H H3 8 0.0269 0.2934 0.4946 1.0
H H4 8 0.0508 0.2579 0.8417 1.0
H H5 8 0.0720 0.4270 0.8975 1.0
H H6 8 0.1360 0.1909 0.1957 1.0
H H7 8 0.1429 0.4915 0.1598 1.0
H H8 8 0.1673 0.3019 0.6370 1.0
H H9 8 0.2092 0.4064 0.3911 1.0
H H10 8 0.2238 0.1246 0.4329 1.0
H H11 8 0.2471 0.2717 0.8789 1.0
H H12 8 0.2489 0.0876 0.9013 1.0
C C13 8 0.0087 0.0395 0.9681 1.0
C C14 8 0.0437 0.4052 0.8265 1.0
C C15 8 0.0809 0.3174 0.4908 1.0
C C16 8 0.0897 0.0228 0.9322 1.0
C C17 8 0.1512 0.2563 0.1787 1.0
C C18 8 0.1544 0.4210 0.1590 1.0
C C19 8 0.1584 0.3222 0.5704 1.0
C C20 8 0.1804 0.3796 0.4338 1.0
C C21 8 0.2163 0.2765 0.1373 1.0
C C22 8 0.0281 0.3048 0.7999 0.5
N N23 8 0.0281 0.3048 0.7999 0.5
Br Br24 8 0.0991 0.0527 0.6571 1.0
N N25 8 0.0938 0.3538 0.4021 1.0
N N26 8 0.1115 0.3477 0.1917 1.0
N N27 8 0.2169 0.3790 0.1244 1.0
N N28 8 0.2211 0.3630 0.5330 1.0
N N29 4 0.0000 0.4692 0.7500 1.0
O O30 8 0.1046 0.0643 0.4011 1.0
O O31 8 0.1357 0.1016 0.9389 1.0
O O32 4 0.0000 0.1904 0.2500 1.0
]
|
[0.774,0.325,0.306,0.223,0.51,0.386,0.454,0.285,0.339,0.199,0.534,0.383,0.522,0.705,0.434,0.705,0.201,0.568,0.927,0.897,1.0,0.845,0.662,0.632,0.491,0.464,0.438,0.433,0.369,0.352,0.312,0.295,0.286,0.285,0.27,0.268,0.256,0.249,0.248,0.235]
|
COD
|
2228243
|
C6H14N8O2
|
data_[H56C24N32O8]
loop_
_atom_type_symbol
_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 [6.9940]
_cell_length_b [11.5900]
_cell_length_c [14.0970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C3N4O]
_chemical_formula_sum '[H56 C24 N32 O8]'
_cell_volume [1122.7815]
_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 0.1009 0.3078 0.3512 1.0
H H1 8 0.1261 0.1541 0.4771 1.0
H H2 8 0.1475 0.3507 0.5162 1.0
H H3 8 0.1737 0.2006 0.6428 1.0
H H4 8 0.2153 0.1823 0.8886 1.0
H H5 8 0.2430 0.0355 0.7751 1.0
H H6 8 0.2497 0.4153 0.0576 1.0
C C7 8 0.2250 0.3389 0.3831 1.0
C C8 8 0.2317 0.4635 0.3600 1.0
C C9 8 0.2488 0.1863 0.5098 1.0
N N10 8 0.2213 0.4494 0.9175 1.0
N N11 8 0.2321 0.3535 0.8643 1.0
N N12 8 0.2479 0.4947 0.7749 1.0
N N13 8 0.2483 0.3801 0.7778 1.0
O O14 8 0.2175 0.1091 0.8848 1.0
]
|
[0.336,0.222,0.346,0.698,0.587,0.467,0.286,0.43,0.336,0.392,0.698,0.387,0.635,0.274,0.406,0.638,0.387,0.509,0.592,0.742,1.0,0.122,0.119,0.107,0.098,0.085,0.071,0.066,0.063,0.061,0.061,0.058,0.057,0.054,0.051,0.051,0.048,0.044,0.04,0.039]
|
COD
|
2017469
|
C12H15N5O3
|
data_[H30C24N10O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1520]
_cell_length_b [9.2984]
_cell_length_c [9.7299]
_cell_angle_alpha [69.6090]
_cell_angle_beta [70.7410]
_cell_angle_gamma [79.4470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C12N5O3]
_chemical_formula_sum '[H30 C24 N10 O6]'
_cell_volume [650.6853]
_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 0.0467 0.1151 0.6145 1.0
H H1 2 0.0475 0.3886 0.9104 1.0
H H2 2 0.0768 0.8704 0.0495 1.0
H H3 2 0.2010 0.9753 0.8957 1.0
H H4 2 0.2168 0.2711 0.8889 1.0
H H5 2 0.2242 0.4240 0.9261 1.0
H H6 2 0.2310 0.9490 0.0575 1.0
H H7 2 0.2844 0.7219 0.9208 1.0
H H8 2 0.3036 0.6918 0.0753 1.0
H H9 2 0.3146 0.9130 0.4654 1.0
H H10 2 0.4268 0.2972 0.0949 1.0
H H11 2 0.4652 0.1564 0.0271 1.0
H H12 2 0.4766 0.8311 0.5297 1.0
H H13 2 0.4842 0.1291 0.1931 1.0
H H14 2 0.4885 0.8550 0.3558 1.0
C C15 2 0.0912 0.2104 0.3230 1.0
C C16 2 0.0969 0.2112 0.5724 1.0
C C17 2 0.1322 0.2812 0.4164 1.0
C C18 2 0.1749 0.3798 0.8719 1.0
C C19 2 0.1960 0.9013 0.9972 1.0
C C20 2 0.1985 0.4054 0.6045 1.0
C C21 2 0.2073 0.4279 0.3428 1.0
C C22 2 0.2430 0.4890 0.4474 1.0
C C23 2 0.3013 0.6004 0.6622 1.0
C C24 2 0.3179 0.6352 0.3944 1.0
C C25 2 0.4111 0.8329 0.4608 1.0
C C26 2 0.4996 0.2018 0.0896 1.0
N N27 2 0.0592 0.1531 0.2484 1.0
N N28 2 0.1283 0.2694 0.6693 1.0
N N29 2 0.2294 0.4635 0.7070 1.0
N N30 2 0.3158 0.7640 0.9803 1.0
N N31 2 0.3413 0.6824 0.5082 1.0
O O32 2 0.2358 0.4933 0.2010 1.0
O O33 2 0.3317 0.6498 0.7520 1.0
O O34 2 0.3610 0.7187 0.2614 1.0
]
|
[0.596,0.359,0.326,0.257,0.297,0.559,0.493,0.319,0.438,0.485,0.466,0.455,0.505,0.878,0.594,0.283,0.227,0.47,0.942,0.515,1.0,0.718,0.682,0.583,0.448,0.37,0.37,0.323,0.311,0.299,0.299,0.282,0.276,0.262,0.255,0.251,0.251,0.248,0.229,0.22]
|
COD
|
2237705
|
C27H29F3O5
|
data_[H116C108O20F12.0]
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
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 [27.8500]
_cell_length_b [9.2810]
_cell_length_c [9.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C27O5F3]
_chemical_formula_sum '[H116 C108 O20 F12.0]'
_cell_volume [2570.6140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0012 0.6110 0.5887 1.0
H H1 4 0.0080 0.0066 0.7107 1.0
H H2 4 0.0081 0.6518 0.8643 1.0
H H3 4 0.0162 0.7421 0.1619 1.0
H H4 4 0.0623 0.2393 0.2197 1.0
H H5 4 0.0687 0.1457 0.5174 1.0
H H6 4 0.0716 0.5093 0.6759 1.0
H H7 4 0.0783 0.6082 0.4735 1.0
H H8 4 0.0784 0.1160 0.7960 1.0
H H9 4 0.0867 0.6580 0.7457 1.0
H H10 4 0.0872 0.0050 0.5969 1.0
H H11 4 0.0931 0.7429 0.0428 1.0
H H12 4 0.1391 0.2335 0.0952 1.0
H H13 4 0.1427 0.1386 0.3930 1.0
H H14 4 0.1502 0.5138 0.5486 1.0
H H15 4 0.1556 0.6545 0.4583 1.0
H H16 4 0.1575 0.1257 0.6754 1.0
H H17 4 0.1650 0.0050 0.4775 1.0
H H18 4 0.1652 0.6643 0.6184 1.0
H H19 4 0.2118 0.2240 0.9550 1.0
H H20 4 0.2341 0.1451 0.5453 1.0
H H21 4 0.2731 0.5137 0.6708 1.0
H H22 4 0.2973 0.5451 0.0965 1.0
H H23 4 0.3000 0.2191 0.9640 1.0
H H24 4 0.3503 0.7004 0.4597 1.0
H H25 4 0.3520 0.0083 0.1122 1.0
H H26 4 0.3755 0.5086 0.0378 1.0
H H27 4 0.3794 0.1999 0.9056 1.0
H H28 4 0.4667 0.5224 0.1011 1.0
C C29 4 0.0094 0.1129 0.7183 1.0
C C30 4 0.0184 0.6518 0.6708 1.0
C C31 4 0.0607 0.1543 0.7135 1.0
C C32 4 0.0692 0.6151 0.6649 1.0
C C33 4 0.0873 0.1116 0.6003 1.0
C C34 4 0.0960 0.6514 0.5538 1.0
C C35 4 0.1385 0.1598 0.5933 1.0
C C36 4 0.1456 0.6184 0.5440 1.0
C C37 4 0.1631 0.1115 0.4753 1.0
C C38 4 0.2130 0.1698 0.4637 1.0
C C39 4 0.2659 0.6458 0.3228 1.0
C C40 4 0.2789 0.1315 0.3223 1.0
C C41 4 0.2946 0.0511 0.2189 1.0
C C42 4 0.3104 0.2248 0.3923 1.0
C C43 4 0.3167 0.6261 0.2849 1.0
C C44 4 0.3241 0.5687 0.1581 1.0
C C45 4 0.3416 0.0638 0.1842 1.0
C C46 4 0.3554 0.6606 0.3744 1.0
C C47 4 0.3576 0.2362 0.3571 1.0
C C48 4 0.3705 0.5468 0.1238 1.0
C C49 4 0.3730 0.1568 0.2538 1.0
C C50 4 0.4022 0.6371 0.3396 1.0
C C51 4 0.4107 0.5803 0.2142 1.0
C C52 4 0.4532 0.0768 0.2685 1.0
C C53 4 0.4601 0.5620 0.1853 1.0
C C54 4 0.4879 0.6551 0.4068 1.0
C C55 4 0.4969 0.5990 0.2735 1.0
O O56 4 0.2315 0.1082 0.3488 1.0
O O57 4 0.4207 0.1725 0.2144 1.0
O O58 4 0.4397 0.6693 0.4333 1.0
O O59 4 0.4432 0.5157 0.8471 1.0
O O60 4 0.4822 0.1830 0.0023 1.0
F F61 4 0.2363 0.6940 0.2215 0.71
F F62 4 0.2468 0.5236 0.3610 0.71
F F63 4 0.2620 0.7390 0.4226 0.71
F F64 4 0.2343 0.5560 0.2690 0.29
F F65 4 0.2475 0.7340 0.8030 0.29
F F66 4 0.2625 0.6210 0.4500 0.29
]
|
[0.23,0.328,0.204,0.296,0.071,0.127,0.55,0.224,0.437,0.241,0.23,0.304,0.373,0.486,0.322,0.224,0.401,0.345,0.261,0.592,1.0,0.662,0.351,0.291,0.197,0.196,0.18,0.169,0.141,0.139,0.118,0.101,0.092,0.091,0.09,0.09,0.085,0.082,0.081,0.079]
|
COD
|
2235619
|
C8H9BrN2O
|
data_[H18C16Br2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0798]
_cell_length_b [4.8565]
_cell_length_c [15.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C8BrN2O]
_chemical_formula_sum '[H18 C16 Br2 N4 O2]'
_cell_volume [441.8771]
_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 0.0116 0.9901 0.9408 1.0
H H1 2 0.0294 0.2225 0.3075 1.0
H H2 2 0.1944 0.3041 0.8615 1.0
H H3 2 0.1949 0.6406 0.7505 1.0
H H4 2 0.2300 0.5400 0.4690 1.0
H H5 2 0.2352 0.8083 0.5941 1.0
H H6 2 0.3375 0.8527 0.3250 1.0
H H7 2 0.4160 0.4400 0.5090 1.0
H H8 2 0.4781 0.0341 0.7516 1.0
C C9 2 0.0499 0.2519 0.8396 1.0
C C10 2 0.0518 0.8638 0.2398 1.0
C C11 2 0.0587 0.5632 0.1126 1.0
C C12 2 0.0693 0.5694 0.7104 1.0
C C13 2 0.1528 0.4529 0.6279 1.0
C C14 2 0.2669 0.7798 0.2716 1.0
C C15 2 0.2739 0.4860 0.1460 1.0
C C16 2 0.3788 0.5900 0.2258 1.0
Br Br17 2 0.4229 0.2337 0.0796 1.0
N N18 2 0.2370 0.6385 0.5780 1.0
N N19 2 0.3296 0.5741 0.5000 1.0
O O20 2 0.1520 0.2065 0.6109 1.0
]
|
[0.242,0.417,0.315,0.343,0.304,0.283,0.275,0.264,0.274,0.391,0.239,0.4,0.357,0.391,0.213,0.446,0.55,0.453,0.486,0.224,1.0,0.935,0.715,0.673,0.576,0.574,0.531,0.507,0.477,0.457,0.453,0.436,0.426,0.425,0.421,0.412,0.404,0.401,0.378,0.367]
|
COD
|
2216929
|
C6H10FeN2O8
|
data_[Fe4H40C24N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5650]
_cell_length_b [7.5158]
_cell_length_c [11.8314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeH10C6(NO4)2]
_chemical_formula_sum '[Fe4 H40 C24 N8 O32]'
_cell_volume [1044.7741]
_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 0.2500 0.2500 0.5000 1.0
H H1 8 0.0840 0.4443 0.8320 1.0
H H2 8 0.1381 0.2195 0.6476 1.0
H H3 8 0.1531 0.1832 0.1004 1.0
H H4 8 0.1664 0.4059 0.6475 1.0
H H5 8 0.2226 0.3406 0.1168 1.0
C C6 8 0.0425 0.1436 0.3073 1.0
C C7 8 0.0481 0.4486 0.3016 1.0
C C8 8 0.0832 0.0176 0.8893 1.0
N N9 8 0.0902 0.2975 0.3581 1.0
O O10 8 0.0198 0.1458 0.8773 1.0
O O11 8 0.1795 0.2990 0.6328 1.0
O O12 8 0.1813 0.0012 0.9708 1.0
O O13 8 0.1817 0.2742 0.1430 1.0
]
|
[0.391,0.828,0.637,0.664,0.986,0.278,0.553,0.713,0.549,0.515,0.313,0.585,0.699,0.338,0.647,0.33,0.529,0.605,0.321,0.886,1.0,0.929,0.919,0.699,0.563,0.527,0.48,0.45,0.4,0.392,0.385,0.37,0.369,0.329,0.318,0.311,0.308,0.297,0.276,0.272]
|
COD
|
2223814
|
C31H31N3O5S
|
data_[H124C124S4N12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2778]
_cell_length_b [15.8888]
_cell_length_c [13.0886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H31C31SN3O5]
_chemical_formula_sum '[H124 C124 S4 N12 O20]'
_cell_volume [2727.1405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0139 0.1836 0.3077 1.0
H H1 4 0.0267 0.5946 0.5156 1.0
H H2 4 0.0408 0.1564 0.5168 1.0
H H3 4 0.0477 0.1656 0.9593 1.0
H H4 4 0.0907 0.0863 0.0231 1.0
H H5 4 0.0974 0.0020 0.4323 1.0
H H6 4 0.1159 0.6739 0.9299 1.0
H H7 4 0.1285 0.0730 0.3602 1.0
H H8 4 0.1605 0.7266 0.1989 0.5
H H9 4 0.1674 0.5193 0.8499 1.0
H H10 4 0.1699 0.1953 0.2517 1.0
H H11 4 0.1745 0.6836 0.2443 0.5
H H12 4 0.1782 0.7202 0.7185 0.5
H H13 4 0.2019 0.0562 0.5779 1.0
H H14 4 0.2063 0.6940 0.3095 0.5
H H15 4 0.2101 0.7098 0.7836 0.5
H H16 4 0.2167 0.5497 0.5212 1.0
H H17 4 0.2241 0.7472 0.3291 0.5
H H18 4 0.2426 0.6878 0.5757 1.0
H H19 4 0.2797 0.1816 0.7931 1.0
H H20 4 0.2889 0.5479 0.2195 1.0
H H21 4 0.2968 0.0228 0.2179 1.0
H H22 4 0.3193 0.5373 0.0274 1.0
H H23 4 0.3432 0.6069 0.7891 1.0
H H24 4 0.3490 0.0529 0.4940 1.0
H H25 4 0.3721 0.0853 0.9558 1.0
H H26 4 0.3824 0.7381 0.0395 1.0
H H27 4 0.3954 0.1829 0.7781 1.0
H H28 4 0.4041 0.1366 0.2565 1.0
H H29 4 0.4127 0.0421 0.7954 1.0
H H30 4 0.4390 0.6186 0.1405 1.0
H H31 4 0.4716 0.5604 0.3921 1.0
H H32 4 0.4976 0.6979 0.4480 1.0
H H33 4 0.4979 0.6252 0.8973 1.0
C C34 4 0.0188 0.2143 0.2482 1.0
C C35 4 0.0351 0.1897 0.5740 1.0
C C36 4 0.0356 0.5426 0.6968 1.0
C C37 4 0.0399 0.1060 0.9679 1.0
C C38 4 0.0586 0.6999 0.8932 1.0
C C39 4 0.0687 0.7483 0.8063 1.0
C C40 4 0.0751 0.5146 0.1850 1.0
C C41 4 0.1113 0.0145 0.3642 1.0
C C42 4 0.1128 0.2219 0.2155 1.0
C C43 4 0.1208 0.2301 0.6279 1.0
C C44 4 0.1475 0.0508 0.8452 1.0
C C45 4 0.1626 0.0162 0.7538 1.0
C C46 4 0.1706 0.7395 0.2714 1.0
C C47 4 0.2672 0.0109 0.7226 1.0
C C48 4 0.2705 0.0558 0.6185 1.0
C C49 4 0.2726 0.5794 0.5055 1.0
C C50 4 0.2886 0.6621 0.5387 1.0
C C51 4 0.3239 0.0495 0.9109 1.0
C C52 4 0.3316 0.1525 0.7621 1.0
C C53 4 0.3401 0.5408 0.4487 1.0
C C54 4 0.3434 0.0612 0.8001 1.0
C C55 4 0.3455 0.0169 0.5532 1.0
C C56 4 0.3589 0.0163 0.2611 1.0
C C57 4 0.3722 0.7065 0.5172 1.0
C C58 4 0.3871 0.5614 0.8035 1.0
C C59 4 0.4233 0.0838 0.2832 1.0
C C60 4 0.4251 0.5859 0.4285 1.0
C C61 4 0.4410 0.6683 0.4622 1.0
C C62 4 0.4518 0.0052 0.6124 1.0
C C63 4 0.4808 0.5728 0.8679 1.0
C C64 4 0.4824 0.5727 0.1544 1.0
S S65 4 0.2400 0.2208 0.5850 1.0
N N66 4 0.0206 0.5040 0.7878 1.0
N N67 4 0.0521 0.0625 0.8712 1.0
N N68 4 0.3006 0.1436 0.6491 1.0
O O69 4 0.0799 0.5542 0.1051 1.0
O O70 4 0.1202 0.5576 0.6761 1.0
O O71 4 0.2212 0.0776 0.9197 1.0
O O72 4 0.2216 0.1964 0.4784 1.0
O O73 4 0.2969 0.2042 0.1160 1.0
]
|
[0.302,0.279,0.258,0.483,0.331,0.347,0.15,0.21,0.145,0.568,0.202,0.385,0.323,0.239,0.357,0.115,0.407,0.463,0.463,0.145,1.0,0.93,0.889,0.608,0.593,0.575,0.527,0.489,0.466,0.461,0.445,0.372,0.367,0.356,0.353,0.35,0.346,0.342,0.33,0.33]
|
COD
|
2207734
|
C26H14Br4N4O2Ru
|
data_[H56Ru4C104Br16N16O8]
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
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5277]
_cell_length_b [12.4006]
_cell_length_c [20.1176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14RuC26Br4(N2O)2]
_chemical_formula_sum '[H56 Ru4 C104 Br16 N16 O8]'
_cell_volume [2622.7039]
_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 0.0394 0.5450 0.7844 1.0
H H1 4 0.0618 0.0854 0.5184 1.0
H H2 4 0.1357 0.2239 0.8506 1.0
Ru Ru3 4 0.1473 0.5789 0.3927 1.0
H H4 4 0.1545 0.1346 0.6629 1.0
H H5 4 0.1622 0.7191 0.7879 1.0
H H6 4 0.1668 0.5920 0.9328 1.0
H H7 4 0.1846 0.0067 0.0606 1.0
H H8 4 0.2270 0.6901 0.5737 1.0
H H9 4 0.2390 0.1378 0.1663 1.0
H H10 4 0.2545 0.2312 0.4985 1.0
H H11 4 0.4329 0.7122 0.2984 1.0
H H12 4 0.4341 0.2323 0.4302 1.0
H H13 4 0.4754 0.0943 0.5285 1.0
H H14 4 0.4827 0.5766 0.4001 1.0
C C15 4 0.0175 0.2485 0.1267 1.0
C C16 4 0.0218 0.1423 0.5299 1.0
C C17 4 0.0504 0.0331 0.8978 1.0
C C18 4 0.0754 0.1710 0.6132 1.0
C C19 4 0.0808 0.1190 0.3058 1.0
C C20 4 0.0871 0.0121 0.3293 1.0
C C21 4 0.0884 0.6945 0.0368 1.0
C C22 4 0.0937 0.6940 0.4408 1.0
C C23 4 0.1422 0.1992 0.3680 1.0
C C24 4 0.1471 0.7251 0.5237 1.0
C C25 4 0.1597 0.5151 0.9152 1.0
C C26 4 0.2014 0.0058 0.8386 1.0
C C27 4 0.2122 0.1736 0.4538 1.0
C C28 4 0.2222 0.0655 0.4762 1.0
C C29 4 0.2452 0.7226 0.8472 1.0
C C30 4 0.2651 0.6994 0.4039 1.0
C C31 4 0.2655 0.0485 0.0911 1.0
C C32 4 0.2966 0.1248 0.1520 1.0
C C33 4 0.3414 0.6489 0.8731 1.0
C C34 4 0.3475 0.0305 0.0728 1.0
C C35 4 0.3863 0.6964 0.4848 1.0
C C36 4 0.4083 0.1828 0.1927 1.0
C C37 4 0.4586 0.6497 0.9543 1.0
C C38 4 0.4588 0.0898 0.1135 1.0
C C39 4 0.4820 0.7287 0.0110 1.0
C C40 4 0.4884 0.1676 0.1731 1.0
Br Br41 4 0.1592 0.6545 0.1495 1.0
Br Br42 4 0.3126 0.5429 0.7944 1.0
Br Br43 4 0.3256 0.0278 0.5934 1.0
Br Br44 4 0.4543 0.2175 0.7795 1.0
N N45 4 0.0176 0.1453 0.2177 1.0
N N46 4 0.0741 0.2219 0.2108 1.0
N N47 4 0.3186 0.5535 0.5135 1.0
N N48 4 0.4134 0.6155 0.5425 1.0
O O49 4 0.0065 0.5955 0.5985 1.0
O O50 4 0.2414 0.0478 0.8105 1.0
]
|
[0.416,0.32,0.259,0.327,0.34,0.254,0.335,0.504,0.281,0.431,0.415,0.353,0.679,0.411,0.504,0.517,0.258,0.662,0.28,0.515,1.0,0.996,0.739,0.649,0.616,0.594,0.54,0.527,0.522,0.498,0.477,0.471,0.468,0.466,0.45,0.432,0.408,0.406,0.387,0.372]
|
COD
|
2237166
|
C47H42Cl4F10N2O4Ru
|
data_[H336Ru8C376N16Cl32O32F80]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.0951]
_cell_length_b [22.4608]
_cell_length_c [25.6910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H42RuC47N2Cl4(O2F5)2]
_chemical_formula_sum '[H336 Ru8 C376 N16 Cl32 O32 F80]'
_cell_volume [9207.2237]
_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 0.0024 0.5926 0.9762 1.0
H H1 4 0.0039 0.6977 0.1915 1.0
H H2 4 0.0121 0.0583 0.6324 1.0
H H3 4 0.0150 0.6013 0.6294 1.0
H H4 4 0.0152 0.7226 0.4604 1.0
H H5 4 0.0305 0.5185 0.0472 1.0
H H6 4 0.0427 0.1978 0.1049 1.0
H H7 4 0.0478 0.1493 0.5192 1.0
H H8 4 0.0514 0.6531 0.0049 1.0
H H9 4 0.0643 0.0584 0.8900 1.0
H H10 4 0.0644 0.6527 0.2418 1.0
H H11 4 0.0689 0.5558 0.2106 1.0
H H12 4 0.0759 0.1290 0.8902 1.0
H H13 4 0.0829 0.2376 0.0730 1.0
H H14 4 0.0910 0.5138 0.6078 1.0
H H15 4 0.0922 0.1010 0.1146 1.0
H H16 4 0.0957 0.0127 0.9792 1.0
H H17 4 0.0973 0.0556 0.6279 1.0
H H18 4 0.0986 0.0424 0.6895 1.0
H H19 4 0.1027 0.6994 0.2139 1.0
H H20 4 0.1110 0.6175 0.4358 1.0
H H21 4 0.1132 0.6764 0.5845 1.0
H H22 4 0.1261 0.5407 0.5661 1.0
H H23 4 0.1295 0.6595 0.3504 1.0
H H24 4 0.1484 0.7223 0.1268 1.0
H H25 4 0.1492 0.0855 0.5148 1.0
H H26 4 0.1507 0.6659 0.7162 1.0
H H27 4 0.1588 0.6939 0.5018 1.0
H H28 4 0.1639 0.5606 0.4354 1.0
H H29 4 0.1646 0.7077 0.0307 1.0
H H30 4 0.1708 0.5937 0.9767 1.0
Ru Ru31 4 0.1762 0.2334 0.4650 1.0
H H32 4 0.1765 0.5980 0.3542 1.0
H H33 4 0.1855 0.5007 0.6218 1.0
H H34 4 0.1922 0.5977 0.4950 1.0
H H35 4 0.1975 0.1964 0.5790 1.0
H H36 4 0.1999 0.2005 0.0681 1.0
H H37 4 0.2002 0.0927 0.5850 1.0
H H38 4 0.2126 0.0344 0.5541 1.0
H H39 4 0.2219 0.6599 0.3569 1.0
H H40 4 0.2237 0.5164 0.1657 1.0
H H41 4 0.2305 0.1129 0.0259 1.0
H H42 4 0.2314 0.6699 0.7059 1.0
H H43 4 0.2366 0.6063 0.0443 1.0
H H44 4 0.2435 0.5861 0.1668 1.0
H H45 4 0.2519 0.1228 0.9728 1.0
H H46 4 0.2688 0.1566 0.2975 1.0
H H47 4 0.2692 0.5877 0.9985 1.0
H H48 4 0.2733 0.0912 0.5084 1.0
H H49 4 0.2793 0.6229 0.4538 1.0
H H50 4 0.2873 0.0914 0.8754 1.0
H H51 4 0.2943 0.6634 0.9426 1.0
H H52 4 0.2965 0.7359 0.4188 1.0
H H53 4 0.3050 0.0366 0.8428 1.0
H H54 4 0.3078 0.0069 0.3767 1.0
Ru Ru55 4 0.3195 0.7488 0.0357 1.0
H H56 4 0.3260 0.1178 0.0391 1.0
H H57 4 0.3360 0.2198 0.9792 1.0
H H58 4 0.3379 0.1785 0.4935 1.0
H H59 4 0.3468 0.1491 0.2847 1.0
H H60 4 0.3573 0.2253 0.8772 1.0
H H61 4 0.3606 0.0487 0.4325 1.0
H H62 4 0.3623 0.1138 0.6321 1.0
H H63 4 0.3627 0.0506 0.6036 1.0
H H64 4 0.3848 0.1722 0.4155 1.0
H H65 4 0.3908 0.2012 0.7885 1.0
H H66 4 0.3998 0.5039 0.0212 1.0
H H67 4 0.4016 0.0255 0.3930 1.0
H H68 4 0.4024 0.1075 0.5886 1.0
H H69 4 0.4079 0.5900 0.8866 1.0
H H70 4 0.4130 0.6643 0.4756 1.0
H H71 4 0.4167 0.6159 0.1086 1.0
H H72 4 0.4209 0.7268 0.9280 1.0
H H73 4 0.4282 0.5484 0.3726 1.0
H H74 4 0.4296 0.1565 0.7592 1.0
H H75 4 0.4377 0.0599 0.7966 1.0
H H76 4 0.4430 0.5474 0.1131 1.0
H H77 4 0.4498 0.6048 0.4623 1.0
H H78 4 0.4615 0.6864 0.8968 1.0
H H79 4 0.4717 0.0514 0.0976 1.0
H H80 4 0.4740 0.5287 0.5299 1.0
H H81 4 0.4741 0.5404 0.3329 1.0
H H82 4 0.4812 0.2113 0.5378 1.0
H H83 4 0.4875 0.0983 0.3696 1.0
H H84 4 0.4877 0.2060 0.8051 1.0
H H85 4 0.4910 0.1616 0.0104 1.0
C C86 4 0.0051 0.6271 0.0003 1.0
C C87 4 0.0171 0.6893 0.7984 1.0
C C88 4 0.0194 0.6065 0.0599 1.0
C C89 4 0.0227 0.6467 0.1020 1.0
C C90 4 0.0240 0.1837 0.6683 1.0
C C91 4 0.0286 0.1924 0.7622 1.0
C C92 4 0.0334 0.5467 0.0756 1.0
C C93 4 0.0406 0.2073 0.0670 1.0
C C94 4 0.0445 0.6290 0.1594 1.0
C C95 4 0.0452 0.0968 0.8973 1.0
C C96 4 0.0488 0.1508 0.9845 1.0
C C97 4 0.0489 0.2458 0.4432 1.0
C C98 4 0.0514 0.5270 0.1311 1.0
C C99 4 0.0547 0.6735 0.2056 1.0
C C100 4 0.0566 0.5689 0.1722 1.0
C C101 4 0.0579 0.1523 0.0417 1.0
C C102 4 0.0609 0.0993 0.9599 1.0
C C103 4 0.0631 0.0420 0.2447 1.0
C C104 4 0.0662 0.0380 0.6466 1.0
C C105 4 0.0697 0.5125 0.7710 1.0
C C106 4 0.0747 0.7067 0.5815 1.0
C C107 4 0.0843 0.1007 0.0754 1.0
C C108 4 0.0867 0.0484 0.9952 1.0
C C109 4 0.0938 0.7385 0.1043 1.0
C C110 4 0.0975 0.0918 0.2800 1.0
C C111 4 0.0995 0.0481 0.0526 1.0
C C112 4 0.1100 0.1823 0.6961 1.0
C C113 4 0.1106 0.5175 0.8314 1.0
C C114 4 0.1161 0.1923 0.7921 1.0
C C115 4 0.1279 0.5065 0.5903 1.0
C C116 4 0.1366 0.0889 0.3405 1.0
C C117 4 0.1421 0.0338 0.3656 1.0
C C118 4 0.1548 0.1864 0.7568 1.0
C C119 4 0.1671 0.1993 0.8587 1.0
C C120 4 0.1674 0.6005 0.4520 1.0
C C121 4 0.1754 0.1447 0.3788 1.0
C C122 4 0.1839 0.6393 0.3682 1.0
C C123 4 0.1872 0.7222 0.4902 1.0
C C124 4 0.1898 0.7187 0.0070 1.0
C C125 4 0.2024 0.0774 0.5500 1.0
C C126 4 0.2105 0.6549 0.7328 1.0
C C127 4 0.2213 0.6399 0.4360 1.0
C C128 4 0.2258 0.2130 0.5592 1.0
C C129 4 0.2262 0.6100 0.0034 1.0
C C130 4 0.2262 0.7032 0.4562 1.0
C C131 4 0.2266 0.2251 0.0519 1.0
C C132 4 0.2295 0.6741 0.9891 1.0
C C133 4 0.2641 0.5482 0.1885 1.0
C C134 4 0.2661 0.1975 0.0210 1.0
C C135 4 0.2666 0.1757 0.5372 1.0
C C136 4 0.2679 0.7473 0.4402 1.0
C C137 4 0.2680 0.6922 0.9555 1.0
C C138 4 0.2688 0.1322 0.0141 1.0
C C139 4 0.2727 0.1079 0.5443 1.0
C C140 4 0.2758 0.0487 0.8654 1.0
C C141 4 0.2852 0.1456 0.2670 1.0
C C142 4 0.3082 0.2360 0.9994 1.0
C C143 4 0.3086 0.2031 0.5078 1.0
C C144 4 0.3167 0.6595 0.6178 1.0
C C145 4 0.3374 0.6905 0.1479 1.0
C C146 4 0.3413 0.5474 0.6301 1.0
C C147 4 0.3524 0.6037 0.6550 1.0
C C148 4 0.3529 0.6903 0.2514 1.0
C C149 4 0.3576 0.0937 0.5968 1.0
C C150 4 0.3637 0.0153 0.4091 1.0
C C151 4 0.3692 0.0034 0.1644 1.0
C C152 4 0.3900 0.6888 0.2147 1.0
C C153 4 0.3934 0.6066 0.7156 1.0
C C154 4 0.3965 0.5388 0.9477 1.0
C C155 4 0.3992 0.6873 0.3121 1.0
C C156 4 0.4103 0.5392 0.0054 1.0
C C157 4 0.4105 0.2438 0.8982 1.0
C C158 4 0.4111 0.5017 0.7243 1.0
C C159 4 0.4152 0.5901 0.9257 1.0
C C160 4 0.4234 0.5564 0.7506 1.0
C C161 4 0.4255 0.2009 0.4191 1.0
C C162 4 0.4392 0.5894 0.0412 1.0
C C163 4 0.4408 0.1785 0.7951 1.0
C C164 4 0.4445 0.6415 0.9596 1.0
C C165 4 0.4476 0.7426 0.0566 1.0
C C166 4 0.4538 0.6408 0.0169 1.0
C C167 4 0.4542 0.5876 0.1038 1.0
C C168 4 0.4582 0.0745 0.8357 1.0
C C169 4 0.4626 0.6387 0.4891 1.0
C C170 4 0.4628 0.1356 0.8450 1.0
C C171 4 0.4630 0.6962 0.9345 1.0
C C172 4 0.4755 0.1834 0.1960 1.0
C C173 4 0.4772 0.6849 0.2432 1.0
C C174 4 0.4779 0.5324 0.3716 1.0
C C175 4 0.4826 0.0339 0.8820 1.0
C C176 4 0.4845 0.6843 0.3382 1.0
C C177 4 0.4871 0.6165 0.5505 1.0
C C178 4 0.4906 0.5559 0.5618 1.0
C C179 4 0.4907 0.1553 0.9026 1.0
N N180 4 0.0124 0.2026 0.9476 1.0
N N181 4 0.0186 0.7097 0.0891 1.0
N N182 4 0.4882 0.2182 0.9132 1.0
N N183 4 0.4884 0.6929 0.0529 1.0
Cl Cl184 4 0.1662 0.0376 0.8216 1.0
Cl Cl185 4 0.2212 0.5770 0.7388 1.0
Cl Cl186 4 0.2375 0.1948 0.2069 1.0
Cl Cl187 4 0.2549 0.0711 0.2444 1.0
Cl Cl188 4 0.2674 0.6874 0.8022 1.0
Cl Cl189 4 0.2706 0.5544 0.2599 1.0
Cl Cl190 4 0.3144 0.0063 0.9312 1.0
Cl Cl191 4 0.3622 0.5315 0.1951 1.0
O O192 4 0.1277 0.2273 0.8810 1.0
O O193 4 0.1400 0.1577 0.4100 1.0
O O194 4 0.2338 0.1691 0.3760 1.0
O O195 4 0.2377 0.1781 0.8838 1.0
O O196 4 0.2602 0.6858 0.6224 1.0
O O197 4 0.2678 0.6672 0.1262 1.0
O O198 4 0.3505 0.6719 0.5854 1.0
O O199 4 0.3741 0.7161 0.1225 1.0
F F200 4 0.0159 0.6935 0.7086 1.0
F F201 4 0.0202 0.6795 0.8904 1.0
F F202 4 0.0243 0.0467 0.1860 1.0
F F203 4 0.0373 0.5609 0.7380 1.0
F F204 4 0.0909 0.1440 0.2532 1.0
F F205 4 0.1009 0.6901 0.8249 1.0
F F206 4 0.1182 0.5703 0.8572 1.0
F F207 4 0.1499 0.1759 0.6636 1.0
F F208 4 0.1800 0.0270 0.4239 1.0
F F209 4 0.2384 0.1847 0.7802 1.0
F F210 4 0.2695 0.6946 0.2286 1.0
F F211 4 0.3020 0.5406 0.5718 1.0
F F212 4 0.3549 0.0570 0.1390 1.0
F F213 4 0.3605 0.6869 0.3456 1.0
F F214 4 0.3922 0.1801 0.1706 1.0
F F215 4 0.4052 0.6594 0.7426 1.0
F F216 4 0.4402 0.0479 0.2575 1.0
F F217 4 0.4636 0.5607 0.8095 1.0
F F218 4 0.4701 0.1820 0.1029 1.0
F F219 4 0.4803 0.1814 0.2874 1.0
]
|
[0.365,0.329,0.341,0.277,0.354,0.22,0.468,0.286,0.181,0.225,0.309,0.131,0.419,0.447,0.311,0.305,0.278,0.281,0.087,0.123,1.0,0.931,0.793,0.665,0.614,0.525,0.51,0.486,0.474,0.471,0.466,0.447,0.44,0.439,0.41,0.4,0.394,0.385,0.379,0.378]
|
COD
|
2015702
|
C13H15NO7
|
data_[H60C52N4O28]
loop_
_atom_type_symbol
_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 [7.2546]
_cell_length_b [9.4922]
_cell_length_c [19.4571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C13NO7]
_chemical_formula_sum '[H60 C52 N4 O28]'
_cell_volume [1339.8570]
_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 0.0104 0.4599 0.0558 1.0
H H1 4 0.0116 0.4915 0.9256 1.0
H H2 4 0.0131 0.3101 0.1488 1.0
H H3 4 0.0200 0.3899 0.8171 1.0
H H4 4 0.0260 0.0140 0.9007 1.0
H H5 4 0.0277 0.1433 0.8072 1.0
H H6 4 0.0310 0.0646 0.1330 1.0
H H7 4 0.0369 0.9689 0.0237 1.0
H H8 4 0.0760 0.7130 0.0479 1.0
H H9 4 0.1520 0.0100 0.2647 1.0
H H10 4 0.1985 0.2610 0.2510 1.0
H H11 4 0.2040 0.3590 0.3582 1.0
H H12 4 0.2280 0.2140 0.4473 1.0
H H13 4 0.2430 0.2980 0.5540 1.0
H H14 4 0.2490 0.8200 0.1950 1.0
C C15 4 0.0157 0.3610 0.0486 1.0
C C16 4 0.0171 0.3920 0.9212 1.0
C C17 4 0.0179 0.2725 0.1036 1.0
C C18 4 0.0210 0.3069 0.9809 1.0
C C19 4 0.0210 0.3324 0.8571 1.0
C C20 4 0.0265 0.1859 0.8514 1.0
C C21 4 0.0274 0.1249 0.0940 1.0
C C22 4 0.0274 0.1588 0.9725 1.0
C C23 4 0.0315 0.0681 0.0298 1.0
C C24 4 0.0477 0.7489 0.8521 1.0
C C25 4 0.0485 0.6915 0.2099 1.0
C C26 4 0.1622 0.1991 0.2885 1.0
C C27 4 0.2403 0.2606 0.3547 1.0
N N28 4 0.0299 0.1057 0.9070 1.0
O O29 4 0.0304 0.1704 0.6909 1.0
O O30 4 0.0312 0.3305 0.6070 1.0
O O31 4 0.1248 0.8142 0.1977 1.0
O O32 4 0.1286 0.5818 0.2208 1.0
O O33 4 0.1680 0.1864 0.4117 1.0
O O34 4 0.1749 0.7136 0.0256 1.0
O O35 4 0.2380 0.0644 0.2769 1.0
]
|
[0.272,0.208,0.296,0.296,0.416,0.184,0.559,0.317,0.288,0.275,0.375,0.291,0.341,0.43,0.43,0.439,0.439,0.873,0.373,0.507,1.0,0.92,0.468,0.465,0.435,0.367,0.313,0.28,0.272,0.266,0.219,0.172,0.153,0.151,0.148,0.146,0.145,0.143,0.14,0.138]
|
COD
|
2221643
|
C15H15NO
|
data_[H120C120N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4656]
_cell_length_b [9.4848]
_cell_length_c [31.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C15NO]
_chemical_formula_sum '[H120 C120 N8 O8]'
_cell_volume [2496.8144]
_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 0.0112 0.6671 0.1607 0.2
H H1 8 0.0147 0.0658 0.7804 1.0
H H2 8 0.0242 0.7167 0.8522 1.0
H H3 8 0.0507 0.6648 0.0051 0.8
H H4 8 0.0563 0.6680 0.1427 0.8
H H5 8 0.0674 0.7174 0.4701 0.8
H H6 8 0.1002 0.2407 0.5127 0.8
H H7 8 0.1157 0.7352 0.1246 0.2
H H8 8 0.1302 0.6952 0.9799 0.2
H H9 8 0.1367 0.0183 0.9290 0.8
H H10 8 0.1387 0.1608 0.5298 0.2
H H11 8 0.1586 0.5898 0.5614 0.2
H H12 8 0.1625 0.5282 0.6082 0.2
H H13 8 0.1657 0.0737 0.0685 0.2
H H14 8 0.1657 0.1188 0.6913 1.0
H H15 8 0.1678 0.0369 0.2644 1.0
H H16 8 0.1786 0.6049 0.1504 0.2
H H17 8 0.1900 0.0770 0.9367 0.2
H H18 8 0.1955 0.1708 0.9399 0.8
H H19 8 0.2122 0.0498 0.9740 0.8
H H20 8 0.2246 0.0718 0.1097 0.8
H H21 8 0.2270 0.1973 0.3654 1.0
H H22 8 0.2403 0.7391 0.7496 1.0
H H23 8 0.2458 0.0904 0.5573 0.8
C C24 8 0.0030 0.7061 0.9801 0.8
C C25 8 0.0108 0.0969 0.5545 0.8
C C26 8 0.0124 0.5487 0.1049 0.2
C C27 8 0.0153 0.2326 0.1710 1.0
C C28 8 0.0200 0.0254 0.2140 1.0
C C29 8 0.0397 0.5972 0.3208 1.0
C C30 8 0.0457 0.6012 0.1210 0.8
C C31 8 0.0667 0.1135 0.5472 0.2
C C32 8 0.0865 0.6480 0.1383 0.2
C C33 8 0.0945 0.6340 0.9587 0.2
C C34 8 0.1062 0.0547 0.3929 0.8
C C35 8 0.1201 0.0221 0.5789 0.2
C C36 8 0.1246 0.5365 0.9263 0.8
C C37 8 0.1277 0.2087 0.6973 1.0
C C38 8 0.1302 0.0859 0.2407 1.0
C C39 8 0.1487 0.0282 0.4010 0.2
C C40 8 0.1555 0.0520 0.5697 0.8
C C41 8 0.1605 0.5251 0.3475 1.0
C C42 8 0.1745 0.5444 0.1013 0.8
C C43 8 0.1844 0.2196 0.2319 1.0
C C44 8 0.2001 0.5160 0.5793 0.2
C C45 8 0.2022 0.5632 0.9328 0.2
C C46 8 0.2156 0.0721 0.9439 0.8
N N47 8 0.2415 0.1070 0.3711 1.0
O O48 8 0.1702 0.1035 0.8474 1.0
]
|
[0.305,0.208,0.222,0.28,0.246,0.283,0.244,0.262,0.223,0.255,0.558,0.159,0.182,0.302,0.319,0.648,0.21,0.433,0.34,0.302,1.0,0.981,0.812,0.809,0.744,0.688,0.572,0.517,0.41,0.366,0.359,0.329,0.327,0.323,0.303,0.29,0.281,0.278,0.26,0.242]
|
COD
|
2233909
|
C24H26O9S3
|
data_[H52C47.9692S5.9956O17.9868]
loop_
_atom_type_symbol
_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 [7.6887]
_cell_length_b [12.9635]
_cell_length_c [13.6887]
_cell_angle_alpha [98.9430]
_cell_angle_beta [100.2920]
_cell_angle_gamma [105.1740]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H52C47.9692S5.9956O17.9868]
_chemical_formula_sum '[H52 C47.9692 S5.9956 O17.9868]'
_cell_volume [1265.9126]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0119 0.0761 0.8008 0.9178
H H1 2 0.0120 0.9134 0.8794 0.9178
H H2 2 0.1399 0.1537 0.9054 0.9178
H H3 2 0.1563 0.7783 0.9031 0.9178
H H4 2 0.2061 0.1604 0.8016 0.9178
H H5 2 0.3689 0.0273 0.1410 0.9178
H H6 2 0.4738 0.2577 0.2922 0.9178
H H7 2 0.4862 0.1078 0.8361 0.9178
H H8 2 0.0250 0.9251 0.9139 0.0822
H H9 2 0.0267 0.1227 0.9297 0.0822
H H10 2 0.0591 0.9213 0.1897 0.0822
H H11 2 0.0803 0.7236 0.3973 1.0
H H12 2 0.1152 0.1862 0.8505 0.0822
H H13 2 0.1269 0.9462 0.6520 1.0
H H14 2 0.1279 0.5279 0.3384 1.0
H H15 2 0.1323 0.6669 0.0432 1.0
H H16 2 0.1499 0.4873 0.7729 1.0
H H17 2 0.1739 0.7942 0.8799 0.0822
H H18 2 0.1971 0.3958 0.0068 1.0
H H19 2 0.1993 0.5618 0.6154 1.0
H H20 2 0.2310 0.8649 0.3269 1.0
H H21 2 0.2704 0.0923 0.3452 1.0
H H22 2 0.2727 0.0867 0.5792 1.0
H H23 2 0.2813 0.3732 0.9096 1.0
H H24 2 0.2944 0.6568 0.5621 1.0
H H25 2 0.2981 0.4959 0.9616 1.0
H H26 2 0.3253 0.3907 0.2658 1.0
H H27 2 0.3914 0.6346 0.7594 0.0822
H H28 2 0.3975 0.9647 0.1494 0.0822
H H29 2 0.4129 0.6824 0.1526 1.0
H H30 2 0.4131 0.1435 0.8308 0.0822
H H31 2 0.4166 0.1482 0.4513 1.0
H H32 2 0.4260 0.4188 0.3844 1.0
H H33 2 0.4592 0.0610 0.3698 1.0
C C34 2 0.0356 0.4523 0.7877 1.0
C C35 2 0.0371 0.4109 0.8756 1.0
C C36 2 0.0560 0.1140 0.8630 0.08
C C37 2 0.0922 0.8223 0.5315 1.0
C C38 2 0.1207 0.7972 0.4345 1.0
C C39 2 0.1287 0.5565 0.2786 1.0
C C40 2 0.1315 0.6389 0.1033 1.0
C C41 2 0.1330 0.9420 0.8880 0.08
C C42 2 0.1377 0.9257 0.8755 0.9178
C C43 2 0.1398 0.1114 0.8395 0.9178
C C44 2 0.1481 0.9298 0.5858 1.0
C C45 2 0.1860 0.0435 0.8580 0.08
C C46 2 0.2096 0.8815 0.3929 1.0
C C47 2 0.2193 0.4197 0.9444 1.0
C C48 2 0.2227 0.8451 0.8892 0.9178
C C49 2 0.2310 0.8690 0.8800 0.08
C C50 2 0.2351 0.0130 0.5426 1.0
C C51 2 0.2354 0.0246 0.8562 0.9178
C C52 2 0.2679 0.9896 0.4457 1.0
C C53 2 0.2684 0.6403 0.6271 1.0
C C54 2 0.2953 0.6083 0.2561 1.0
C C55 2 0.2986 0.6487 0.1681 1.0
C C56 2 0.3618 0.0808 0.3989 1.0
C C57 2 0.3660 0.0741 0.8462 0.08
C C58 2 0.4061 0.8633 0.8822 0.9178
C C59 2 0.4180 0.9037 0.8732 0.08
C C60 2 0.4191 0.0410 0.8498 0.9178
C C61 2 0.4469 0.4136 0.3147 1.0
C C62 2 0.4473 0.6670 0.7064 1.0
C C63 2 0.4780 0.0080 0.8559 0.08
C C64 2 0.4944 0.0392 0.1370 0.9178
S S65 2 0.0097 0.2826 0.4115 1.0
S S66 2 0.4390 0.1742 0.1195 0.08
S S67 2 0.4889 0.2394 0.1008 0.9178
S S68 2 0.4945 0.3756 0.6588 1.0
O O69 2 0.0882 0.3831 0.4855 1.0
O O70 2 0.1173 0.2450 0.3473 1.0
O O71 2 0.1616 0.7072 0.6660 1.0
O O72 2 0.2495 0.1078 0.0873 0.08
O O73 2 0.2995 0.2011 0.1055 0.9178
O O74 2 0.3525 0.2886 0.6746 1.0
O O75 2 0.4048 0.6633 0.8044 0.9178
O O76 2 0.4392 0.4815 0.6963 1.0
O O77 2 0.4602 0.2304 0.2333 0.08
O O78 2 0.4626 0.7161 0.9830 0.9178
O O79 2 0.4710 0.6234 0.4404 1.0
O O80 2 0.4970 0.7436 0.9354 0.08
]
|
[0.255,0.326,0.33,0.301,0.263,0.284,0.5,0.194,0.273,0.496,0.242,0.261,0.191,0.513,0.397,0.305,0.558,0.271,0.562,0.213,1.0,0.973,0.727,0.726,0.695,0.622,0.471,0.431,0.427,0.376,0.361,0.347,0.337,0.333,0.331,0.328,0.321,0.312,0.301,0.296]
|
COD
|
2232236
|
C21H18N2O2
|
data_[H72C84N8O8]
loop_
_atom_type_symbol
_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 [10.1176]
_cell_length_b [14.9136]
_cell_length_c [12.2648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C21(NO)2]
_chemical_formula_sum '[H72 C84 N8 O8]'
_cell_volume [1755.1329]
_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 0.0233 0.5740 0.9504 1.0
H H1 4 0.0527 0.6196 0.1360 1.0
H H2 4 0.0673 0.5587 0.3717 1.0
H H3 4 0.0855 0.6064 0.5572 1.0
H H4 4 0.0956 0.2225 0.1422 1.0
H H5 4 0.1292 0.5055 0.5583 1.0
H H6 4 0.1738 0.6183 0.8543 1.0
H H7 4 0.1769 0.6366 0.4109 1.0
H H8 4 0.1778 0.2277 0.9869 1.0
H H9 4 0.2186 0.1466 0.3061 1.0
H H10 4 0.2346 0.7138 0.2319 1.0
H H11 4 0.2382 0.0965 0.6179 1.0
H H12 4 0.2437 0.5800 0.5985 1.0
H H13 4 0.3265 0.0109 0.6682 1.0
H H14 4 0.3839 0.0823 0.6008 1.0
H H15 4 0.4261 0.0784 0.3170 1.0
H H16 4 0.4536 0.6803 0.7888 1.0
H H17 4 0.4864 0.5872 0.3353 1.0
C C18 4 0.0976 0.6115 0.9870 1.0
C C19 4 0.1150 0.6392 0.0994 1.0
C C20 4 0.1536 0.5659 0.5456 1.0
C C21 4 0.1571 0.5749 0.4257 1.0
C C22 4 0.1792 0.1945 0.1464 1.0
C C23 4 0.1865 0.6376 0.9290 1.0
C C24 4 0.2224 0.6950 0.1570 1.0
C C25 4 0.2256 0.0581 0.8501 1.0
C C26 4 0.2291 0.1981 0.0537 1.0
C C27 4 0.2527 0.1496 0.2442 1.0
C C28 4 0.2969 0.6942 0.9856 1.0
C C29 4 0.3120 0.7219 0.0978 1.0
C C30 4 0.3309 0.0737 0.6525 1.0
C C31 4 0.3490 0.1168 0.8592 1.0
C C32 4 0.3544 0.1582 0.0594 1.0
C C33 4 0.3766 0.1092 0.2507 1.0
C C34 4 0.3997 0.1230 0.7629 1.0
C C35 4 0.4089 0.1627 0.9598 1.0
C C36 4 0.4287 0.1139 0.1591 1.0
C C37 4 0.4738 0.7177 0.5325 1.0
C C38 4 0.4886 0.6753 0.7275 1.0
N N39 4 0.3981 0.7318 0.9462 1.0
N N40 4 0.4262 0.7212 0.6272 1.0
O O41 4 0.1088 0.0761 0.7958 1.0
O O42 4 0.2649 0.5161 0.4106 1.0
]
|
[0.378,0.394,0.261,0.312,0.333,0.234,0.102,0.224,0.172,0.205,0.54,0.341,0.801,0.169,0.664,0.337,0.461,0.345,0.128,0.411,1.0,0.938,0.437,0.408,0.407,0.35,0.328,0.318,0.307,0.283,0.231,0.221,0.209,0.209,0.194,0.192,0.174,0.167,0.163,0.152]
|
COD
|
2237195
|
C40H34Cu2N2O16
|
data_[Cu2H34C40N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2332]
_cell_length_b [10.5730]
_cell_length_c [12.6673]
_cell_angle_alpha [104.7740]
_cell_angle_beta [108.0610]
_cell_angle_gamma [91.1520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH17C20NO8]
_chemical_formula_sum '[Cu2 H34 C40 N2 O16]'
_cell_volume [1007.7769]
_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 0.3328 0.5133 0.4760 1.0
H H1 2 0.0240 0.9284 0.7131 1.0
H H2 2 0.0247 0.7754 0.6881 1.0
H H3 2 0.1066 0.1344 0.9357 1.0
H H4 2 0.1086 0.6179 0.0719 1.0
H H5 2 0.1396 0.8677 0.8075 1.0
H H6 2 0.1406 0.9139 0.5072 1.0
H H7 2 0.1490 0.5274 0.1554 1.0
H H8 2 0.1531 0.3019 0.7524 1.0
H H9 2 0.1831 0.1115 0.4703 1.0
H H10 2 0.1928 0.4511 0.8214 1.0
H H11 2 0.2359 0.5111 0.0595 1.0
H H12 2 0.2852 0.3933 0.7313 1.0
H H13 2 0.3299 0.1182 0.8608 1.0
H H14 2 0.3438 0.6935 0.8279 1.0
H H15 2 0.3519 0.8498 0.6451 1.0
H H16 2 0.3934 0.7968 0.0202 1.0
H H17 2 0.3974 0.0142 0.2510 1.0
C C18 2 0.0319 0.8558 0.7464 1.0
C C19 2 0.0408 0.4208 0.6578 1.0
C C20 2 0.0956 0.2320 0.1417 1.0
C C21 2 0.1799 0.3891 0.7485 1.0
C C22 2 0.1959 0.5731 0.1132 1.0
C C23 2 0.2173 0.1693 0.9838 1.0
C C24 2 0.2426 0.9683 0.5485 1.0
C C25 2 0.2458 0.2306 0.0994 1.0
C C26 2 0.2681 0.0870 0.5272 1.0
C C27 2 0.2965 0.7797 0.2513 1.0
C C28 2 0.3510 0.1593 0.9387 1.0
C C29 2 0.3681 0.9305 0.6311 1.0
C C30 2 0.4130 0.2844 0.1715 1.0
C C31 2 0.4171 0.1705 0.5883 1.0
C C32 2 0.4421 0.2953 0.5562 1.0
C C33 2 0.4473 0.3629 0.2946 1.0
C C34 2 0.4549 0.7278 0.8753 1.0
C C35 2 0.4568 0.8676 0.3275 1.0
C C36 2 0.4822 0.9883 0.3070 1.0
C C37 2 0.4839 0.7896 0.9906 1.0
N N38 2 0.0666 0.5540 0.4093 1.0
O O39 2 0.0269 0.7092 0.8865 1.0
O O40 2 0.1070 0.1505 0.2080 1.0
O O41 2 0.1532 0.8080 0.2401 1.0
O O42 2 0.3117 0.3521 0.5222 1.0
O O43 2 0.3193 0.4033 0.3221 1.0
O O44 2 0.3376 0.6677 0.1926 1.0
O O45 2 0.3984 0.6148 0.6398 1.0
O O46 2 0.4061 0.6689 0.4357 1.0
]
|
[0.285,0.312,0.232,0.127,0.232,0.189,0.492,0.362,0.295,0.47,0.242,0.085,0.218,0.414,0.5,0.297,0.386,0.523,0.478,0.442,1.0,0.959,0.826,0.81,0.783,0.662,0.653,0.623,0.554,0.536,0.533,0.528,0.51,0.481,0.477,0.463,0.44,0.437,0.417,0.41]
|
COD
|
2227481
|
C4H12N6O4S2
|
data_[H48C16S8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.9770]
_cell_length_b [6.6780]
_cell_length_c [9.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C2SN3O2]
_chemical_formula_sum '[H48 C16 S8 N24 O16]'
_cell_volume [1149.5731]
_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 0.0802 0.2640 0.8060 1.0
H H1 8 0.1461 0.1620 0.5660 1.0
H H2 8 0.1482 0.3040 0.9510 1.0
H H3 8 0.2119 0.2580 0.6090 1.0
H H4 8 0.2376 0.0670 0.8270 1.0
H H5 8 0.2393 0.0030 0.4770 1.0
C C6 8 0.0091 0.2502 0.1816 1.0
C C7 8 0.0609 0.2614 0.9908 1.0
S S8 8 0.0972 0.2712 0.1927 1.0
N N9 8 0.0101 0.2443 0.5700 1.0
N N10 8 0.0391 0.2369 0.4582 1.0
N N11 8 0.1024 0.2659 0.9075 1.0
O O12 8 0.1910 0.1496 0.6077 1.0
O O13 8 0.2412 0.4695 0.0814 1.0
]
|
[0.229,0.417,0.466,0.633,0.772,0.653,0.463,0.51,0.316,0.567,0.274,0.761,0.608,0.562,0.954,0.81,0.638,0.377,0.803,0.571,1.0,0.715,0.318,0.302,0.256,0.254,0.253,0.244,0.204,0.199,0.146,0.135,0.109,0.103,0.102,0.102,0.098,0.098,0.095,0.088]
|
COD
|
2101817
|
C44H38O3
|
data_[H152C176O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.6230]
_cell_length_b [15.9600]
_cell_length_c [19.3766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H38C44O3]
_chemical_formula_sum '[H152 C176 O12]'
_cell_volume [3429.4476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.6230 0.5640 1.0
H H1 4 0.0050 0.1240 0.5410 1.0
H H2 4 0.0240 0.5690 0.8460 1.0
H H3 4 0.0240 0.6440 0.2030 1.0
H H4 4 0.0520 0.7320 0.8840 1.0
H H5 4 0.0590 0.2330 0.4080 1.0
H H6 4 0.0600 0.0490 0.8050 1.0
H H7 4 0.0730 0.0210 0.4770 1.0
H H8 4 0.1240 0.0920 0.0760 1.0
H H9 4 0.1390 0.5730 0.5580 1.0
H H10 4 0.1490 0.1360 0.2480 1.0
H H11 4 0.1510 0.5240 0.6750 1.0
H H12 4 0.1626 0.6568 0.7441 1.0
H H13 4 0.1900 0.7240 0.3620 1.0
H H14 4 0.2200 0.5800 0.2550 1.0
H H15 4 0.2210 0.7160 0.0740 1.0
H H16 4 0.2380 0.5320 0.9800 1.0
H H17 4 0.2387 0.5809 0.8394 1.0
H H18 4 0.2430 0.1420 0.4020 1.0
H H19 4 0.2530 0.0970 0.8980 1.0
H H20 4 0.2569 0.6308 0.7275 1.0
H H21 4 0.2700 0.5120 0.5180 1.0
H H22 4 0.3100 0.5940 0.4290 1.0
H H23 4 0.3159 0.6531 0.8405 1.0
H H24 4 0.3280 0.2230 0.0770 1.0
H H25 4 0.3300 0.6190 0.2050 1.0
H H26 4 0.3356 0.5618 0.8235 1.0
H H27 4 0.3710 0.1600 0.8600 1.0
H H28 4 0.3780 0.2100 0.7390 1.0
H H29 4 0.4070 0.0130 0.2190 1.0
H H30 4 0.4310 0.6680 0.0440 1.0
H H31 4 0.4350 0.1590 0.4960 1.0
H H32 4 0.4360 0.0150 0.5840 1.0
H H33 4 0.4390 0.5520 0.4060 1.0
H H34 4 0.4600 0.1780 0.0450 1.0
H H35 4 0.4630 0.1180 0.6780 1.0
H H36 4 0.4660 0.0340 0.8160 1.0
H H37 4 0.4930 0.1620 0.3150 1.0
C C38 4 0.0024 0.7127 0.4936 1.0
C C39 4 0.0143 0.7063 0.1089 1.0
C C40 4 0.0591 0.0855 0.6985 1.0
C C41 4 0.0704 0.6509 0.1778 1.0
C C42 4 0.0704 0.7300 0.0719 1.0
C C43 4 0.0847 0.6782 0.4708 1.0
C C44 4 0.0872 0.1428 0.5858 1.0
C C45 4 0.1013 0.7188 0.4162 1.0
C C46 4 0.1035 0.2386 0.5805 1.0
C C47 4 0.1099 0.0744 0.7851 1.0
C C48 4 0.1260 0.1240 0.6752 1.0
C C49 4 0.1436 0.6026 0.5044 1.0
C C50 4 0.1574 0.0403 0.5182 1.0
C C51 4 0.1787 0.1005 0.5769 1.0
C C52 4 0.1803 0.6894 0.3990 1.0
C C53 4 0.1811 0.6195 0.2080 1.0
C C54 4 0.1832 0.6975 0.1039 1.0
C C55 4 0.2021 0.6096 0.7430 1.0
C C56 4 0.2142 0.2352 0.1431 1.0
C C57 4 0.2201 0.5715 0.4853 1.0
C C58 4 0.2250 0.1018 0.8450 1.0
C C59 4 0.2393 0.6430 0.1723 1.0
C C60 4 0.2395 0.6161 0.4339 1.0
C C61 4 0.2424 0.1394 0.2928 1.0
C C62 4 0.2429 0.1510 0.7369 1.0
C C63 4 0.2547 0.0077 0.5222 1.0
C C64 4 0.2662 0.1469 0.1738 1.0
C C65 4 0.2761 0.6039 0.8126 1.0
C C66 4 0.2877 0.1427 0.3788 1.0
C C67 4 0.2935 0.1398 0.8219 1.0
C C68 4 0.2950 0.1279 0.6384 1.0
C C69 4 0.2994 0.1921 0.6972 1.0
C C70 4 0.3200 0.1450 0.2687 1.0
C C71 4 0.3559 0.1234 0.1536 1.0
C C72 4 0.3697 0.0355 0.5823 1.0
C C73 4 0.3712 0.1708 0.1009 1.0
C C74 4 0.3904 0.0959 0.6404 1.0
C C75 4 0.4088 0.1511 0.4397 1.0
C C76 4 0.4188 0.0485 0.1847 1.0
C C77 4 0.4422 0.1547 0.3316 1.0
C C78 4 0.4476 0.1435 0.0795 1.0
C C79 4 0.4853 0.1579 0.4167 1.0
C C80 4 0.4930 0.5688 0.3900 1.0
C C81 4 0.4937 0.0213 0.1637 1.0
O O82 4 0.0469 0.1453 0.9863 1.0
O O83 4 0.1174 0.5708 0.6707 1.0
O O84 4 0.1740 0.0841 0.1369 1.0
]
|
[0.647,0.547,0.496,0.86,0.968,0.939,0.983,0.96,0.926,0.872,0.984,0.848,0.95,0.645,0.881,0.946,0.918,0.891,0.773,0.948,1.0,0.876,0.779,0.461,0.447,0.43,0.43,0.425,0.425,0.42,0.417,0.415,0.415,0.413,0.41,0.41,0.408,0.408,0.405,0.405]
|
COD
|
2200595
|
C25H18Cl2N5O6P3
|
data_[P6H36C50N10Cl4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9482]
_cell_length_b [11.2184]
_cell_length_c [12.8536]
_cell_angle_alpha [97.7020]
_cell_angle_beta [105.5150]
_cell_angle_gamma [94.5030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P3H18C25N5(ClO3)2]
_chemical_formula_sum '[P6 H36 C50 N10 Cl4 O12]'
_cell_volume [1359.8974]
_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 0.0709 0.1090 0.2547 1.0
P P1 2 0.1136 0.2600 0.4489 1.0
P P2 2 0.3352 0.2336 0.3557 1.0
H H3 2 0.1348 0.5316 0.8869 1.0
H H4 2 0.1374 0.9747 0.0169 1.0
H H5 2 0.1680 0.7150 0.6860 1.0
H H6 2 0.1836 0.9503 0.4454 1.0
H H7 2 0.2161 0.5482 0.4430 1.0
H H8 2 0.2293 0.6549 0.3022 1.0
H H9 2 0.2385 0.9408 0.6292 1.0
H H10 2 0.2554 0.2934 0.1382 1.0
H H11 2 0.2710 0.6230 0.7460 1.0
H H12 2 0.3269 0.4473 0.0554 1.0
H H13 2 0.3335 0.8885 0.3436 1.0
H H14 2 0.3697 0.9879 0.1254 1.0
H H15 2 0.3936 0.4027 0.6635 1.0
H H16 2 0.4401 0.7244 0.9085 1.0
H H17 2 0.4407 0.8622 0.7136 1.0
H H18 2 0.4599 0.5577 0.5787 1.0
H H19 2 0.4657 0.1936 0.5739 1.0
H H20 2 0.4985 0.4039 0.8477 1.0
C C21 2 0.0352 0.4416 0.3588 1.0
C C22 2 0.0494 0.5680 0.1963 1.0
C C23 2 0.0640 0.5184 0.8211 1.0
C C24 2 0.0712 0.5859 0.7384 1.0
C C25 2 0.1472 0.5314 0.3761 1.0
C C26 2 0.1530 0.8431 0.9005 1.0
C C27 2 0.1549 0.5952 0.2931 1.0
C C28 2 0.1968 0.6793 0.7549 1.0
C C29 2 0.1988 0.9245 0.9958 1.0
C C30 2 0.2397 0.7659 0.8620 1.0
C C31 2 0.2658 0.9199 0.4789 1.0
C C32 2 0.2979 0.9134 0.5887 1.0
C C33 2 0.3266 0.3539 0.1784 1.0
C C34 2 0.3364 0.9326 0.0610 1.0
C C35 2 0.3546 0.8816 0.4174 1.0
C C36 2 0.3696 0.4462 0.1290 1.0
C C37 2 0.3779 0.7739 0.9293 1.0
C C38 2 0.3899 0.3516 0.2879 1.0
C C39 2 0.4185 0.8662 0.6393 1.0
C C40 2 0.4217 0.8542 0.0253 1.0
C C41 2 0.4633 0.4648 0.7031 1.0
C C42 2 0.4730 0.5349 0.1867 1.0
C C43 2 0.4750 0.8331 0.4669 1.0
C C44 2 0.4929 0.1756 0.4228 1.0
C C45 2 0.4966 0.4433 0.3478 1.0
N N46 2 0.0210 0.1519 0.3594 1.0
N N47 2 0.0581 0.6352 0.1066 1.0
N N48 2 0.2316 0.1299 0.2633 1.0
N N49 2 0.2701 0.2927 0.4495 1.0
N N50 2 0.4324 0.1429 0.9046 1.0
Cl Cl51 2 0.0010 0.0664 0.7943 1.0
Cl Cl52 2 0.1055 0.2278 0.5959 1.0
O O53 2 0.0084 0.8312 0.8467 1.0
O O54 2 0.0324 0.3780 0.4454 1.0
O O55 2 0.0478 0.3694 0.9697 1.0
O O56 2 0.1709 0.6903 0.1127 1.0
O O57 2 0.3619 0.2160 0.9316 1.0
O O58 2 0.3890 0.0623 0.8283 1.0
]
|
[0.3,0.269,0.178,0.44,0.36,0.55,0.288,0.574,0.144,0.715,0.679,0.363,0.233,0.646,0.361,0.245,0.457,0.889,0.217,0.527,1.0,0.616,0.246,0.237,0.17,0.152,0.069,0.067,0.066,0.06,0.051,0.044,0.038,0.037,0.037,0.031,0.029,0.028,0.025,0.024]
|
COD
|
2240152
|
C15H14N4O
|
data_[H56C60N16O4]
loop_
_atom_type_symbol
_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 [9.1497]
_cell_length_b [12.3932]
_cell_length_c [12.7294]
_cell_angle_alpha [87.4070]
_cell_angle_beta [82.6740]
_cell_angle_gamma [75.0190]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15N4O]
_chemical_formula_sum '[H56 C60 N16 O4]'
_cell_volume [1382.8819]
_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 0.0294 0.4268 0.3420 1.0
H H1 2 0.0424 0.4933 0.8311 1.0
H H2 2 0.0512 0.7917 0.2691 1.0
H H3 2 0.0587 0.9956 0.1291 1.0
H H4 2 0.1019 0.9157 0.7013 1.0
H H5 2 0.1349 0.2169 0.5513 1.0
H H6 2 0.1392 0.2492 0.8865 1.0
H H7 2 0.1406 0.7364 0.9260 1.0
H H8 2 0.1428 0.9877 0.3327 1.0
H H9 2 0.1580 0.3918 0.0101 1.0
H H10 2 0.2298 0.7534 0.6081 1.0
H H11 2 0.2498 0.6076 0.1648 1.0
H H12 2 0.2553 0.4784 0.1858 1.0
H H13 2 0.2611 0.0546 0.4578 1.0
H H14 2 0.2681 0.2911 0.1713 1.0
H H15 2 0.2917 0.7031 0.8434 1.0
H H16 2 0.3034 0.6916 0.9680 1.0
H H17 2 0.3152 0.0889 0.1443 1.0
H H18 2 0.3287 0.0198 0.6516 1.0
H H19 2 0.3288 0.4200 0.8126 1.0
H H20 2 0.3670 0.3349 0.4786 1.0
H H21 2 0.3744 0.7644 0.2322 1.0
H H22 2 0.3911 0.7749 0.4122 1.0
H H23 2 0.4045 0.5216 0.1911 1.0
H H24 2 0.4279 0.4553 0.6282 1.0
H H25 2 0.4532 0.8172 0.7052 1.0
H H26 2 0.4610 0.1181 0.5295 1.0
H H27 2 0.4989 0.8672 0.1089 1.0
C C28 2 0.0541 0.8888 0.6497 1.0
C C29 2 0.0583 0.7546 0.5201 1.0
C C30 2 0.0711 0.5394 0.6737 1.0
C C31 2 0.0867 0.1897 0.5001 1.0
C C32 2 0.0912 0.0540 0.3702 1.0
C C33 2 0.1105 0.4958 0.7687 1.0
C C34 2 0.1185 0.9287 0.0960 1.0
C C35 2 0.1300 0.7927 0.5948 1.0
C C36 2 0.1611 0.0936 0.4446 1.0
C C37 2 0.1765 0.2352 0.9534 1.0
C C38 2 0.1869 0.3132 0.0210 1.0
C C39 2 0.2094 0.9341 0.9945 1.0
C C40 2 0.2105 0.5546 0.4963 1.0
C C41 2 0.2471 0.5630 0.3214 1.0
C C42 2 0.2485 0.2569 0.1111 1.0
C C43 2 0.2486 0.7360 0.9127 1.0
C C44 2 0.2526 0.0276 0.9531 1.0
C C45 2 0.2641 0.8529 0.9139 1.0
C C46 2 0.2698 0.4549 0.7584 1.0
C C47 2 0.2741 0.1465 0.0964 1.0
C C48 2 0.2835 0.4908 0.4092 1.0
C C49 2 0.2931 0.5407 0.2058 1.0
C C50 2 0.3238 0.4742 0.6574 1.0
C C51 2 0.3647 0.3739 0.4126 1.0
C C52 2 0.3904 0.0626 0.6751 1.0
C C53 2 0.4037 0.0670 0.7821 1.0
C C54 2 0.4333 0.8095 0.2556 1.0
C C55 2 0.4442 0.8150 0.3624 1.0
C C56 2 0.4681 0.1215 0.6030 1.0
C C57 2 0.4920 0.1305 0.8178 1.0
N N58 2 0.1188 0.8340 0.1413 1.0
N N59 2 0.1376 0.6565 0.4611 1.0
N N60 2 0.1583 0.6619 0.3526 1.0
N N61 2 0.2022 0.5260 0.6041 1.0
N N62 2 0.2301 0.1316 0.9992 1.0
N N63 2 0.3290 0.0021 0.8551 1.0
N N64 2 0.3343 0.8947 0.8300 1.0
N N65 2 0.4335 0.3221 0.3284 1.0
O O66 2 0.0162 0.8503 0.2349 1.0
O O67 2 0.4992 0.7893 0.6474 1.0
]
|
[0.246,0.223,0.263,0.258,0.244,0.289,0.229,0.239,0.281,0.247,0.219,0.112,0.316,0.243,0.285,0.354,0.337,0.181,0.305,0.328,1.0,0.912,0.581,0.563,0.55,0.466,0.464,0.462,0.434,0.414,0.378,0.378,0.376,0.355,0.35,0.327,0.324,0.32,0.291,0.271]
|
COD
|
2231314
|
C17H19N3O2
|
data_[H152C136N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9460]
_cell_length_b [24.5340]
_cell_length_c [16.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H19C17N3O2]
_chemical_formula_sum '[H152 C136 N24 O16]'
_cell_volume [3131.8262]
_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 0.0139 0.6280 0.5421 1.0
H H1 8 0.0215 0.1240 0.1456 1.0
H H2 8 0.0257 0.6569 0.9962 1.0
H H3 8 0.0326 0.2215 0.2360 1.0
H H4 8 0.0337 0.5349 0.2984 1.0
H H5 8 0.0401 0.7340 0.9142 1.0
H H6 8 0.0558 0.5684 0.5703 1.0
H H7 8 0.0781 0.5545 0.9599 1.0
H H8 8 0.1063 0.1060 0.4047 1.0
H H9 8 0.1308 0.1319 0.0653 1.0
H H10 8 0.1458 0.1385 0.2736 1.0
H H11 8 0.1568 0.0803 0.1213 1.0
H H12 8 0.1758 0.0378 0.7454 1.0
H H13 8 0.1987 0.6060 0.5354 1.0
H H14 8 0.2041 0.7320 0.3984 1.0
H H15 8 0.2171 0.7064 0.9233 1.0
H H16 8 0.2254 0.0160 0.5160 1.0
H H17 8 0.2310 0.6934 0.6479 1.0
H H18 8 0.2473 0.1273 0.7302 1.0
C C19 8 0.0152 0.6702 0.0502 1.0
C C20 8 0.0200 0.2089 0.2902 1.0
C C21 8 0.0650 0.1403 0.3908 1.0
C C22 8 0.0653 0.7403 0.1521 1.0
C C23 8 0.0754 0.1056 0.1000 1.0
C C24 8 0.0812 0.7205 0.0713 1.0
C C25 8 0.0819 0.5965 0.5309 1.0
C C26 8 0.0865 0.1591 0.3123 1.0
C C27 8 0.0881 0.6024 0.8184 1.0
C C28 8 0.1103 0.5165 0.3320 1.0
C C29 8 0.1349 0.5340 0.4146 1.0
C C30 8 0.1371 0.7069 0.6757 1.0
C C31 8 0.1547 0.7395 0.9312 1.0
C C32 8 0.1587 0.5370 0.9275 1.0
C C33 8 0.1857 0.5551 0.8473 1.0
C C34 8 0.1964 0.0269 0.7999 1.0
C C35 8 0.2460 0.0057 0.4612 1.0
N N36 8 0.0474 0.5770 0.4474 1.0
N N37 8 0.0707 0.6798 0.7339 1.0
N N38 8 0.1531 0.6326 0.7563 1.0
O O39 8 0.0478 0.1142 0.6495 1.0
O O40 8 0.1587 0.7457 0.5162 1.0
]
|
[0.129,0.236,0.283,0.202,0.212,0.385,0.122,0.269,0.434,0.349,0.323,0.626,0.146,0.256,0.344,0.183,0.415,0.297,0.557,0.565,1.0,0.939,0.907,0.666,0.618,0.607,0.543,0.523,0.443,0.406,0.366,0.34,0.332,0.302,0.3,0.27,0.251,0.223,0.206,0.187]
|
COD
|
2017392
|
C17H21NO2
|
data_[H84C68N4O8]
loop_
_atom_type_symbol
_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 [9.5879]
_cell_length_b [10.0655]
_cell_length_c [17.4183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C17NO2]
_chemical_formula_sum '[H84 C68 N4 O8]'
_cell_volume [1536.8907]
_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 0.0486 0.0019 0.6537 1.0
H H1 4 0.0513 0.2266 0.0272 1.0
H H2 4 0.0520 0.5020 0.5130 0.49
H H3 4 0.0812 0.2128 0.9454 1.0
H H4 4 0.1077 0.5669 0.3384 1.0
H H5 4 0.1350 0.1341 0.2498 1.0
H H6 4 0.1909 0.5689 0.9375 1.0
H H7 4 0.2090 0.0230 0.0010 0.51
H H8 4 0.2122 0.1513 0.7467 1.0
H H9 4 0.2344 0.6515 0.6453 1.0
H H10 4 0.2464 0.2397 0.8994 1.0
H H11 4 0.2565 0.1387 0.5357 1.0
H H12 4 0.2836 0.6407 0.1076 1.0
H H13 4 0.2920 0.5250 0.4820 0.51
H H14 4 0.3097 0.2446 0.6080 1.0
H H15 4 0.3146 0.5975 0.7860 1.0
H H16 4 0.3587 0.7394 0.5107 1.0
H H17 4 0.3708 0.1486 0.4302 1.0
H H18 4 0.4142 0.2086 0.9114 1.0
H H19 4 0.4184 0.0107 0.7091 1.0
H H20 4 0.4410 0.5390 0.4820 0.49
H H21 4 0.4517 0.6405 0.9283 1.0
H H22 4 0.4980 0.5415 0.3492 1.0
C C23 4 0.0177 0.0891 0.6550 1.0
C C24 4 0.0684 0.1945 0.2124 1.0
C C25 4 0.0772 0.6539 0.3408 1.0
C C26 4 0.1147 0.1778 0.7104 1.0
C C27 4 0.1232 0.1945 0.0052 1.0
C C28 4 0.1263 0.6293 0.8990 1.0
C C29 4 0.1767 0.7420 0.3972 1.0
C C30 4 0.2730 0.2329 0.5477 1.0
C C31 4 0.2870 0.7136 0.6864 1.0
C C32 4 0.3171 0.6631 0.1641 1.0
C C33 4 0.3353 0.6815 0.7710 1.0
C C34 4 0.3374 0.7033 0.4548 1.0
C C35 4 0.3520 0.2418 0.4328 1.0
C C36 4 0.3965 0.5726 0.2246 1.0
C C37 4 0.4137 0.7275 0.3330 1.0
C C38 4 0.4445 0.6040 0.3086 1.0
C C39 4 0.4557 0.7375 0.9243 1.0
N N40 4 0.3897 0.2198 0.0200 1.0
O O41 4 0.1429 0.0563 0.0185 1.0
O O42 4 0.3534 0.5638 0.4619 1.0
]
|
[0.196,0.277,0.157,0.35,0.23,0.422,0.247,0.301,0.227,0.457,0.221,0.246,0.31,0.429,0.21,0.324,0.525,0.469,0.482,0.416,1.0,0.796,0.545,0.497,0.495,0.418,0.399,0.374,0.361,0.345,0.293,0.262,0.246,0.239,0.203,0.177,0.175,0.174,0.155,0.151]
|
COD
|
2211414
|
C21H16N2S9
|
data_[H32C42S18N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4940]
_cell_length_b [10.7870]
_cell_length_c [13.8470]
_cell_angle_alpha [110.5360]
_cell_angle_beta [105.5880]
_cell_angle_gamma [93.9470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C21S9N2]
_chemical_formula_sum '[H32 C42 S18 N4]'
_cell_volume [1258.0497]
_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 0.0146 0.7669 0.4480 1.0
H H1 2 0.0383 0.2521 0.2336 1.0
H H2 2 0.0520 0.9708 0.8995 1.0
H H3 2 0.1186 0.8956 0.3715 1.0
H H4 2 0.1244 0.3512 0.4477 1.0
H H5 2 0.1261 0.7235 0.7889 1.0
H H6 2 0.1481 0.5413 0.5988 1.0
H H7 2 0.1732 0.7489 0.5065 1.0
H H8 2 0.1865 0.2985 0.9498 1.0
H H9 2 0.2090 0.3550 0.8092 1.0
H H10 2 0.2143 0.9442 0.9070 1.0
H H11 2 0.2777 0.8747 0.4263 1.0
H H12 2 0.3273 0.2531 0.4239 1.0
H H13 2 0.3765 0.6396 0.7297 1.0
H H14 2 0.3874 0.2568 0.0617 1.0
H H15 2 0.4331 0.3700 0.7751 1.0
C C16 2 0.0580 0.7727 0.8217 1.0
C C17 2 0.1127 0.9210 0.8590 1.0
C C18 2 0.1131 0.7584 0.4416 1.0
C C19 2 0.1806 0.8844 0.4351 1.0
C C20 2 0.2173 0.3889 0.4996 1.0
C C21 2 0.2261 0.7101 0.9864 1.0
C C22 2 0.2316 0.5038 0.5906 1.0
C C23 2 0.2783 0.3049 0.9383 1.0
C C24 2 0.2840 0.5862 0.3537 1.0
C C25 2 0.2855 0.9700 0.7349 1.0
C C26 2 0.2920 0.3386 0.8536 1.0
C C27 2 0.3223 0.9955 0.6558 1.0
C C28 2 0.3379 0.3301 0.4850 1.0
C C29 2 0.3671 0.5629 0.6687 1.0
C C30 2 0.3976 0.2808 0.0053 1.0
C C31 2 0.4252 0.3487 0.8332 1.0
C C32 2 0.4318 0.0419 0.2281 1.0
C C33 2 0.4520 0.6741 0.0979 1.0
C C34 2 0.4647 0.7074 0.0117 1.0
C C35 2 0.4768 0.3882 0.5637 1.0
C C36 2 0.4898 0.5045 0.6540 1.0
S S37 2 0.0418 0.7236 0.9309 1.0
S S38 2 0.0990 0.6082 0.3242 1.0
S S39 2 0.1053 0.9690 0.7446 1.0
S S40 2 0.2000 0.0340 0.5550 1.0
S S41 2 0.2622 0.0635 0.1774 1.0
S S42 2 0.2695 0.6677 0.0998 1.0
S S43 2 0.3269 0.4483 0.2611 1.0
S S44 2 0.4300 0.9427 0.8294 1.0
S S45 2 0.4921 0.0022 0.3400 1.0
N N46 2 0.3336 0.7278 0.9489 1.0
N N47 2 0.3922 0.6617 0.4395 1.0
]
|
[0.241,0.3,0.299,0.303,0.546,0.253,0.168,0.328,0.222,0.288,0.319,0.496,0.365,0.218,0.158,0.304,0.316,0.31,0.201,0.462,1.0,0.848,0.845,0.625,0.492,0.433,0.395,0.368,0.361,0.354,0.324,0.261,0.251,0.236,0.234,0.225,0.217,0.208,0.201,0.201]
|
COD
|
2216354
|
C12H18Nd2O15
|
data_[Nd8H72C48O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.9660]
_cell_length_b [7.8761]
_cell_length_c [13.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2H18(C4O5)3]
_chemical_formula_sum '[Nd8 H72 C48 O60]'
_cell_volume [1888.9767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.2307 0.2836 0.2694 1.0
H H1 8 0.0203 0.0710 0.2206 1.0
H H2 8 0.0370 0.1361 0.5750 1.0
H H3 8 0.0508 0.4502 0.9563 1.0
H H4 8 0.0517 0.0912 0.4781 1.0
H H5 8 0.0655 0.4409 0.3750 1.0
H H6 8 0.0792 0.2552 0.8624 1.0
H H7 8 0.1551 0.2650 0.9798 1.0
H H8 8 0.1777 0.0059 0.3546 1.0
H H9 8 0.1782 0.1460 0.4152 1.0
C C10 8 0.0396 0.0433 0.5314 1.0
C C11 8 0.0903 0.4856 0.9397 1.0
C C12 8 0.1036 0.0743 0.1069 1.0
C C13 8 0.1225 0.3279 0.9117 1.0
C C14 8 0.1526 0.5853 0.0375 1.0
C C15 8 0.1697 0.3673 0.8572 1.0
O O16 8 0.0918 0.2251 0.1193 1.0
O O17 8 0.1645 0.1094 0.3505 1.0
O O18 8 0.1703 0.7323 0.0265 1.0
O O19 8 0.1739 0.0160 0.1601 1.0
O O20 8 0.1797 0.4808 0.3430 1.0
O O21 8 0.1862 0.5189 0.1347 1.0
O O22 8 0.1961 0.2436 0.8297 1.0
O O23 4 0.0000 0.0101 0.2500 1.0
]
|
[0.276,0.555,0.29,0.597,0.352,0.512,0.352,0.866,0.809,0.29,0.411,0.164,0.947,0.887,0.983,0.837,0.347,0.276,0.385,0.23,1.0,0.96,0.955,0.934,0.787,0.688,0.667,0.56,0.532,0.53,0.517,0.484,0.475,0.466,0.458,0.458,0.434,0.433,0.417,0.39]
|
COD
|
2234820
|
C7H13ClNNaO6
|
data_[Na4H52C28N4Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4695]
_cell_length_b [5.5377]
_cell_length_c [17.0557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH13C7NClO6]
_chemical_formula_sum '[Na4 H52 C28 N4 Cl4 O24]'
_cell_volume [1177.4822]
_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
[
Na Na0 4 0.4494 0.2475 0.0534 1.0
H H1 4 0.0091 0.0984 0.6979 1.0
H H2 4 0.1081 0.7143 0.0716 1.0
H H3 4 0.1770 0.0448 0.7560 1.0
H H4 4 0.2022 0.7468 0.8661 1.0
H H5 4 0.2377 0.5510 0.6338 1.0
H H6 4 0.2557 0.2362 0.2572 1.0
H H7 4 0.2918 0.7413 0.3214 1.0
H H8 4 0.3354 0.6360 0.4675 1.0
H H9 4 0.3590 0.7388 0.5391 1.0
H H10 4 0.3694 0.0368 0.4027 1.0
H H11 4 0.4419 0.2194 0.3943 1.0
H H12 4 0.4441 0.6078 0.6853 1.0
H H13 4 0.4714 0.5431 0.2961 1.0
C C14 4 0.0153 0.0706 0.8985 1.0
C C15 4 0.0298 0.2392 0.6727 1.0
C C16 4 0.0896 0.6456 0.5981 1.0
C C17 4 0.1369 0.2010 0.1754 1.0
C C18 4 0.1659 0.5061 0.6354 1.0
C C19 4 0.2169 0.1534 0.7228 1.0
C C20 4 0.2993 0.0034 0.6794 1.0
N N21 4 0.0468 0.6295 0.3639 1.0
Cl Cl22 4 0.1165 0.2469 0.9414 1.0
O O23 4 0.2688 0.7138 0.8656 1.0
O O24 4 0.3082 0.0256 0.6072 1.0
O O25 4 0.3536 0.6400 0.2228 1.0
O O26 4 0.3765 0.6269 0.5078 1.0
O O27 4 0.4263 0.0983 0.4225 1.0
O O28 4 0.4874 0.5049 0.6667 1.0
]
|
[0.293,0.305,0.585,0.745,0.305,0.231,0.246,0.378,0.353,0.768,0.587,0.267,0.762,0.373,0.41,0.462,0.757,0.368,0.751,0.203,1.0,0.841,0.499,0.459,0.438,0.429,0.427,0.399,0.398,0.38,0.379,0.342,0.32,0.313,0.311,0.306,0.302,0.301,0.298,0.296]
|
COD
|
2225393
|
C12H12BrN3O2
|
data_[H48C48Br4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1650]
_cell_length_b [11.0431]
_cell_length_c [11.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C12BrN3O2]
_chemical_formula_sum '[H48 C48 Br4 N12 O8]'
_cell_volume [1228.7122]
_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 0.0315 0.6954 0.6992 1.0
H H1 4 0.0820 0.5620 0.4630 1.0
H H2 4 0.0901 0.2254 0.0815 1.0
H H3 4 0.1118 0.1865 0.6818 1.0
H H4 4 0.2012 0.7037 0.1508 1.0
H H5 4 0.2531 0.0525 0.2498 1.0
H H6 4 0.3115 0.5307 0.2576 1.0
H H7 4 0.3715 0.2168 0.1638 1.0
H H8 4 0.3817 0.6630 0.0428 1.0
H H9 4 0.4103 0.5431 0.6849 1.0
H H10 4 0.4125 0.2060 0.7749 1.0
H H11 4 0.4617 0.2439 0.0129 1.0
C C12 4 0.0388 0.6942 0.3355 1.0
C C13 4 0.0755 0.7356 0.2426 1.0
C C14 4 0.1058 0.5906 0.4004 1.0
C C15 4 0.1775 0.6750 0.2134 1.0
C C16 4 0.2085 0.5299 0.3712 1.0
C C17 4 0.2439 0.5716 0.2774 1.0
C C18 4 0.2807 0.0815 0.9441 1.0
C C19 4 0.3029 0.5463 0.9046 1.0
C C20 4 0.3108 0.5101 0.7957 1.0
C C21 4 0.3875 0.6381 0.9706 1.0
C C22 4 0.4041 0.5672 0.7571 1.0
C C23 4 0.4913 0.6627 0.8261 1.0
Br Br24 4 0.1716 0.0293 0.4573 1.0
N N25 4 0.0679 0.2483 0.6394 1.0
N N26 4 0.4208 0.2244 0.7082 1.0
N N27 4 0.4802 0.6935 0.9317 1.0
O O28 4 0.2423 0.1150 0.0265 1.0
O O29 4 0.3733 0.1348 0.9178 1.0
]
|
[0.303,0.278,0.243,0.318,0.316,0.334,0.518,0.243,0.254,0.562,0.308,0.57,0.463,0.216,0.283,0.426,0.342,0.385,0.634,0.507,1.0,0.949,0.548,0.525,0.465,0.444,0.419,0.398,0.371,0.325,0.324,0.309,0.301,0.299,0.286,0.273,0.27,0.258,0.246,0.244]
|
COD
|
2209756
|
C14H15N5O
|
data_[H30C28N10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0490]
_cell_length_b [10.1420]
_cell_length_c [11.0470]
_cell_angle_alpha [92.5470]
_cell_angle_beta [96.0630]
_cell_angle_gamma [101.2860]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C14N5O]
_chemical_formula_sum '[H30 C28 N10 O2]'
_cell_volume [659.4241]
_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 0.0266 0.5852 0.4253 1.0
H H1 2 0.0473 0.7024 0.7908 1.0
H H2 2 0.0542 0.1851 0.9819 1.0
H H3 2 0.1110 0.6847 0.3276 1.0
H H4 2 0.1454 0.1101 0.2424 1.0
H H5 2 0.1627 0.9015 0.3087 1.0
H H6 2 0.1790 0.7268 0.4668 1.0
H H7 2 0.1992 0.5347 0.8290 1.0
H H8 2 0.2487 0.6708 0.1271 1.0
H H9 2 0.2753 0.4180 0.4975 1.0
H H10 2 0.3230 0.2793 0.4506 1.0
H H11 2 0.3241 0.0583 0.0111 1.0
H H12 2 0.4554 0.1257 0.5814 1.0
H H13 2 0.4571 0.3532 0.5718 1.0
H H14 2 0.4715 0.9190 0.6508 1.0
C C15 2 0.0230 0.0623 0.2770 1.0
C C16 2 0.0338 0.9366 0.3173 1.0
C C17 2 0.0611 0.6781 0.4071 1.0
C C18 2 0.1447 0.1390 0.6291 1.0
C C19 2 0.1659 0.8805 0.7133 1.0
C C20 2 0.1731 0.7490 0.7582 1.0
C C21 2 0.1967 0.2167 0.9576 1.0
C C22 2 0.3135 0.3348 0.5218 1.0
C C23 2 0.3339 0.0795 0.6178 1.0
C C24 2 0.3432 0.9548 0.6592 1.0
C C25 2 0.3609 0.1404 0.9763 1.0
C C26 2 0.3923 0.7029 0.1045 1.0
C C27 2 0.4435 0.3738 0.8745 1.0
C C28 2 0.4985 0.5045 0.8152 1.0
N N29 2 0.1398 0.2651 0.5904 1.0
N N30 2 0.2344 0.3338 0.9062 1.0
N N31 2 0.3261 0.5706 0.8044 1.0
N N32 2 0.3470 0.6948 0.7546 1.0
N N33 2 0.4304 0.8202 0.0534 1.0
O O34 2 0.3143 0.4559 0.2183 1.0
]
|
[0.295,0.295,0.18,0.576,0.607,0.278,0.176,0.51,0.42,0.319,0.336,0.441,0.505,0.491,0.53,0.512,0.426,0.529,0.289,0.507,1.0,0.496,0.261,0.159,0.086,0.071,0.067,0.058,0.058,0.047,0.046,0.045,0.038,0.038,0.035,0.034,0.034,0.033,0.033,0.031]
|
COD
|
2217625
|
C23H26N4O4
|
data_[H52C46N8O8]
loop_
_atom_type_symbol
_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 [6.1923]
_cell_length_b [15.3873]
_cell_length_c [11.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H26C23(NO)4]
_chemical_formula_sum '[H52 C46 N8 O8]'
_cell_volume [1076.8094]
_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 0.0349 0.7840 0.3485 1.0
H H1 2 0.0583 0.6336 0.3761 1.0
H H2 2 0.0713 0.2876 0.9294 1.0
H H3 2 0.0925 0.1104 0.0959 1.0
H H4 2 0.1147 0.0419 0.9922 1.0
H H5 2 0.1190 0.4500 0.8040 1.0
H H6 2 0.1230 0.8790 0.6170 1.0
H H7 2 0.1330 0.5140 0.5350 1.0
H H8 2 0.1468 0.0109 0.1274 1.0
H H9 2 0.1620 0.1010 0.3690 1.0
H H10 2 0.1882 0.3108 0.4956 1.0
H H11 2 0.2404 0.4950 0.3253 1.0
H H12 2 0.2505 0.8565 0.0359 1.0
H H13 2 0.2590 0.5916 0.0887 1.0
H H14 2 0.3142 0.6444 0.9747 1.0
H H15 2 0.3178 0.8919 0.8439 1.0
H H16 2 0.3336 0.2499 0.0857 1.0
H H17 2 0.3344 0.1361 0.7206 1.0
H H18 2 0.3601 0.2854 0.7543 1.0
H H19 2 0.4024 0.7561 0.6836 1.0
H H20 2 0.4283 0.1259 0.2460 1.0
H H21 2 0.4340 0.9090 0.2320 1.0
H H22 2 0.4504 0.4324 0.4883 1.0
H H23 2 0.4563 0.5613 0.0191 1.0
H H24 2 0.4644 0.7378 0.5533 1.0
H H25 2 0.4914 0.4976 0.3049 1.0
C C26 2 0.0318 0.8397 0.7639 1.0
C C27 2 0.0465 0.3004 0.0084 1.0
C C28 2 0.0661 0.0502 0.0704 1.0
C C29 2 0.1462 0.8422 0.9708 1.0
C C30 2 0.1520 0.3126 0.4122 1.0
C C31 2 0.1618 0.2953 0.2171 1.0
C C32 2 0.1631 0.7541 0.3337 1.0
C C33 2 0.1778 0.6643 0.3509 1.0
C C34 2 0.1877 0.8629 0.8578 1.0
C C35 2 0.2022 0.2773 0.1009 1.0
C C36 2 0.2408 0.4758 0.8623 1.0
C C37 2 0.2766 0.2783 0.3319 1.0
C C38 2 0.3081 0.5916 0.6363 1.0
C C39 2 0.3101 0.5866 0.0106 1.0
C C40 2 0.3262 0.0294 0.4750 1.0
C C41 2 0.3350 0.7997 0.2951 1.0
C C42 2 0.3661 0.6190 0.3314 1.0
C C43 2 0.3824 0.5220 0.3529 1.0
C C44 2 0.4467 0.4973 0.4840 1.0
C C45 2 0.4638 0.1658 0.7071 1.0
C C46 2 0.4684 0.1321 0.3333 1.0
C C47 2 0.4777 0.2550 0.7265 1.0
C C48 2 0.4861 0.2302 0.3614 1.0
N N49 2 0.0323 0.8501 0.6445 1.0
N N50 2 0.1638 0.5314 0.9359 1.0
N N51 2 0.2846 0.5267 0.5577 1.0
N N52 2 0.2984 0.0905 0.3916 1.0
O O53 2 0.1558 0.6199 0.6860 1.0
O O54 2 0.1720 0.9979 0.5222 1.0
O O55 2 0.3118 0.8872 0.2805 1.0
O O56 2 0.4352 0.4620 0.8569 1.0
]
|
[0.352,0.26,0.192,0.205,0.172,0.216,0.299,0.403,0.375,0.272,0.405,0.211,0.317,0.251,0.324,0.376,0.064,0.201,0.491,0.259,1.0,0.736,0.694,0.651,0.648,0.588,0.527,0.421,0.366,0.324,0.32,0.318,0.318,0.308,0.304,0.297,0.252,0.25,0.244,0.242]
|
COD
|
2227135
|
C17H16ClNOSn
|
data_[Sn4H64C68N4Cl4O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9728]
_cell_length_b [13.1046]
_cell_length_c [14.0405]
_cell_angle_alpha [106.6210]
_cell_angle_beta [92.7640]
_cell_angle_gamma [95.2560]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnH16C17NClO]
_chemical_formula_sum '[Sn4 H64 C68 N4 Cl4 O4]'
_cell_volume [1570.5203]
_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 2 0.1387 0.3846 0.7093 1.0
Sn Sn1 2 0.2005 0.1676 0.2978 1.0
H H2 2 0.0232 0.5553 0.6930 1.0
H H3 2 0.0232 0.5388 0.4082 1.0
H H4 2 0.0289 0.7136 0.0760 1.0
H H5 2 0.0369 0.9558 0.6879 1.0
H H6 2 0.0450 0.6681 0.9029 1.0
H H7 2 0.0816 0.0516 0.4034 1.0
H H8 2 0.0843 0.1414 0.5975 1.0
H H9 2 0.0971 0.1445 0.8413 1.0
H H10 2 0.1012 0.9735 0.2951 1.0
H H11 2 0.1244 0.5219 0.0485 1.0
H H12 2 0.1410 0.5256 0.6101 1.0
H H13 2 0.1459 0.7388 0.6135 1.0
H H14 2 0.2158 0.9911 0.5520 1.0
H H15 2 0.2415 0.9856 0.8529 1.0
H H16 2 0.2461 0.7703 0.7782 1.0
H H17 2 0.2726 0.8757 0.1626 1.0
H H18 2 0.3016 0.3944 0.2345 1.0
H H19 2 0.3064 0.7477 0.4890 1.0
H H20 2 0.3118 0.3265 0.0641 1.0
H H21 2 0.3150 0.6431 0.1517 1.0
H H22 2 0.3409 0.8921 0.9535 1.0
H H23 2 0.3878 0.9792 0.2166 1.0
H H24 2 0.4004 0.8264 0.3157 1.0
H H25 2 0.4087 0.4308 0.5966 1.0
H H26 2 0.4154 0.5305 0.3934 1.0
H H27 2 0.4327 0.8917 0.1201 1.0
H H28 2 0.4340 0.2175 0.4723 1.0
H H29 2 0.4652 0.5507 0.5983 1.0
H H30 2 0.4661 0.3064 0.9110 1.0
H H31 2 0.4683 0.3238 0.7296 1.0
H H32 2 0.4726 0.0062 0.5966 1.0
H H33 2 0.4958 0.1864 0.1816 1.0
C C34 2 0.0082 0.2737 0.0651 1.0
C C35 2 0.0173 0.2457 0.9609 1.0
C C36 2 0.0593 0.4967 0.6420 1.0
C C37 2 0.0690 0.0425 0.3316 1.0
C C38 2 0.0763 0.2172 0.1209 1.0
C C39 2 0.0909 0.1611 0.9113 1.0
C C40 2 0.1504 0.1277 0.0701 1.0
C C41 2 0.1575 0.0990 0.9658 1.0
C C42 2 0.1890 0.1484 0.6155 1.0
C C43 2 0.2116 0.5437 0.0204 1.0
C C44 2 0.2242 0.5047 0.9192 1.0
C C45 2 0.2327 0.0084 0.9228 1.0
C C46 2 0.2512 0.7549 0.6295 1.0
C C47 2 0.2624 0.2486 0.6686 1.0
C C48 2 0.2673 0.0587 0.5885 1.0
C C49 2 0.2835 0.9882 0.0867 1.0
C C50 2 0.2926 0.9539 0.9826 1.0
C C51 2 0.3109 0.7741 0.7275 1.0
C C52 2 0.3272 0.6156 0.0825 1.0
C C53 2 0.3465 0.7595 0.5556 1.0
C C54 2 0.3499 0.9285 0.1522 1.0
C C55 2 0.3552 0.5386 0.8789 1.0
C C56 2 0.3902 0.4094 0.2043 1.0
C C57 2 0.3962 0.3697 0.1037 1.0
C C58 2 0.4163 0.2563 0.6936 1.0
C C59 2 0.4196 0.0676 0.6144 1.0
C C60 2 0.4389 0.1985 0.3232 1.0
C C61 2 0.4563 0.6465 0.0456 1.0
C C62 2 0.4646 0.7987 0.7512 1.0
C C63 2 0.4735 0.6077 0.9419 1.0
C C64 2 0.4841 0.5272 0.7364 1.0
C C65 2 0.4858 0.4914 0.6248 1.0
C C66 2 0.4948 0.1668 0.6668 1.0
C C67 2 0.4990 0.2187 0.4211 1.0
N N68 2 0.2156 0.0740 0.1287 1.0
N N69 2 0.3621 0.5006 0.7777 1.0
Cl Cl70 2 0.1070 0.7218 0.3017 1.0
Cl Cl71 2 0.1562 0.3131 0.4433 1.0
O O72 2 0.0774 0.2447 0.2204 1.0
O O73 2 0.1152 0.4368 0.8583 1.0
]
|
[0.28,0.153,0.243,0.38,0.376,0.258,0.527,0.22,0.231,0.411,0.466,0.32,0.444,0.371,0.426,0.579,0.529,0.334,0.396,0.379,1.0,0.695,0.642,0.61,0.592,0.576,0.571,0.539,0.539,0.497,0.496,0.491,0.473,0.468,0.463,0.449,0.432,0.427,0.421,0.413]
|
COD
|
2207607
|
C7H6N2
|
data_[H48C56N16]
loop_
_atom_type_symbol
_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 [Pccn]
_cell_length_a [9.7257]
_cell_length_b [16.6879]
_cell_length_c [7.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H6C7N2]
_chemical_formula_sum '[H48 C56 N16]'
_cell_volume [1234.4004]
_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 0.0506 0.0484 0.1410 1.0
H H1 8 0.1102 0.7367 0.1714 1.0
H H2 8 0.1210 0.2429 0.3939 1.0
H H3 8 0.2198 0.1545 0.5904 1.0
H H4 8 0.2324 0.5113 0.8005 1.0
H H5 8 0.2482 0.6436 0.5366 1.0
C C6 8 0.0419 0.0040 0.2141 1.0
C C7 8 0.0428 0.0945 0.6431 1.0
C C8 8 0.0668 0.2042 0.4481 1.0
C C9 8 0.0734 0.7007 0.0908 1.0
C C10 8 0.0973 0.5917 0.8966 1.0
C C11 8 0.1264 0.1517 0.5648 1.0
C C12 8 0.1580 0.6452 0.0127 1.0
N N13 8 0.0756 0.0328 0.7603 1.0
N N14 8 0.1486 0.5277 0.8024 1.0
]
|
[0.235,0.328,0.26,0.428,0.338,0.436,0.531,0.674,0.631,0.248,0.681,0.422,0.538,0.352,0.409,0.874,0.756,0.411,0.491,0.725,1.0,0.606,0.601,0.541,0.459,0.333,0.309,0.163,0.162,0.153,0.096,0.096,0.095,0.092,0.086,0.08,0.079,0.074,0.072,0.057]
|
COD
|
2237661
|
C29H8F16I4O4
|
data_[H32C116I16O16F64]
loop_
_atom_type_symbol
_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
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 [7.9716]
_cell_length_b [20.6650]
_cell_length_c [21.3524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C29I4(OF4)4]
_chemical_formula_sum '[H32 C116 I16 O16 F64]'
_cell_volume [3322.8034]
_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 0.0766 0.7182 0.8626 1.0
H H1 4 0.1062 0.6992 0.7492 1.0
H H2 4 0.1201 0.1502 0.2821 1.0
H H3 4 0.1500 0.1440 0.2160 1.0
H H4 4 0.1700 0.7210 0.3670 1.0
H H5 4 0.2050 0.7406 0.2650 1.0
H H6 4 0.2582 0.2359 0.7882 1.0
H H7 4 0.2893 0.2464 0.2253 1.0
C C8 4 0.0086 0.2079 0.5249 1.0
C C9 4 0.0194 0.5414 0.1979 1.0
C C10 4 0.0286 0.1748 0.9083 1.0
C C11 4 0.0317 0.6392 0.5486 1.0
C C12 4 0.0329 0.2296 0.2203 1.0
C C13 4 0.0613 0.7390 0.3541 1.0
C C14 4 0.0722 0.5077 0.1520 1.0
C C15 4 0.0759 0.1590 0.2375 1.0
C C16 4 0.0799 0.7190 0.6354 1.0
C C17 4 0.0828 0.1744 0.4847 1.0
C C18 4 0.0927 0.7432 0.7454 1.0
C C19 4 0.1086 0.2478 0.0717 1.0
C C20 4 0.1304 0.5871 0.2395 1.0
C C21 4 0.2030 0.6465 0.5471 1.0
C C22 4 0.2107 0.2345 0.7430 1.0
C C23 4 0.2396 0.5175 0.1464 1.0
C C24 4 0.2518 0.7263 0.6335 1.0
C C25 4 0.2596 0.1827 0.4896 1.0
C C26 4 0.2861 0.2396 0.0759 1.0
C C27 4 0.2901 0.0797 0.7958 1.0
C C28 4 0.2980 0.5954 0.2344 1.0
C C29 4 0.3113 0.6907 0.5903 1.0
C C30 4 0.3135 0.1265 0.7527 1.0
C C31 4 0.3504 0.5615 0.1888 1.0
C C32 4 0.3585 0.2269 0.5357 1.0
C C33 4 0.3909 0.5851 0.7270 1.0
C C34 4 0.4128 0.5393 0.6834 1.0
C C35 4 0.4251 0.0369 0.8274 1.0
C C36 4 0.4748 0.1281 0.7415 1.0
I I37 4 0.2061 0.0219 0.1330 1.0
I I38 4 0.2919 0.5934 0.4816 1.0
I I39 4 0.3177 0.0298 0.5749 1.0
I I40 4 0.3749 0.1277 0.4335 1.0
O O41 4 0.0140 0.7446 0.1750 1.0
O O42 4 0.0449 0.2097 0.1095 1.0
O O43 4 0.0858 0.6210 0.2861 1.0
O O44 4 0.1775 0.1675 0.7222 1.0
F F45 4 0.0213 0.6329 0.0598 1.0
F F46 4 0.0400 0.5350 0.8873 1.0
F F47 4 0.0823 0.0983 0.9928 1.0
F F48 4 0.1343 0.0753 0.8068 1.0
F F49 4 0.1416 0.0301 0.2972 1.0
F F50 4 0.1645 0.7000 0.9831 1.0
F F51 4 0.1966 0.1673 0.9089 1.0
F F52 4 0.2382 0.5895 0.7399 1.0
F F53 4 0.3616 0.7304 0.1739 1.0
F F54 4 0.3907 0.1971 0.1190 1.0
F F55 4 0.3953 0.5070 0.3682 1.0
F F56 4 0.4114 0.6372 0.2749 1.0
F F57 4 0.4696 0.7356 0.9567 1.0
F F58 4 0.4783 0.6999 0.5913 1.0
F F59 4 0.4857 0.0727 0.3138 1.0
F F60 4 0.4984 0.6719 0.8008 1.0
]
|
[0.312,0.274,0.393,0.504,0.268,0.299,0.344,0.34,0.585,0.448,0.461,0.382,0.415,0.245,0.572,0.426,0.359,0.364,0.353,0.3,1.0,0.7,0.678,0.671,0.603,0.572,0.565,0.537,0.507,0.501,0.471,0.435,0.434,0.42,0.408,0.373,0.36,0.342,0.339,0.329]
|
COD
|
2234540
|
C20H18N4O8
|
data_[H36C40N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.0165]
_cell_length_b [10.8098]
_cell_length_c [21.4036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10(NO2)2]
_chemical_formula_sum '[H36 C40 N8 O16]'
_cell_volume [916.4536]
_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 0.0210 0.1363 0.2461 1.0
H H1 4 0.0400 0.1095 0.3993 1.0
H H2 4 0.0840 0.6990 0.1981 1.0
H H3 4 0.1556 0.6560 0.4573 1.0
H H4 4 0.2786 0.5356 0.9636 1.0
H H5 4 0.3508 0.5532 0.7540 1.0
H H6 4 0.3958 0.2019 0.6785 1.0
H H7 4 0.4288 0.1922 0.5715 1.0
H H8 4 0.4480 0.1262 0.8439 1.0
C C9 4 0.1679 0.0491 0.3202 1.0
C C10 4 0.2130 0.5208 0.3672 1.0
C C11 4 0.2852 0.7068 0.5716 1.0
C C12 4 0.2970 0.5925 0.4749 1.0
C C13 4 0.2984 0.5392 0.9210 1.0
C C14 4 0.3390 0.5488 0.7970 1.0
C C15 4 0.3760 0.5007 0.4349 1.0
C C16 4 0.4131 0.5961 0.5388 1.0
C C17 4 0.4684 0.6323 0.9006 1.0
C C18 4 0.4882 0.6374 0.8370 1.0
N N19 4 0.0229 0.1401 0.2850 1.0
N N20 4 0.1547 0.0494 0.3818 1.0
O O21 4 0.0283 0.6089 0.3533 1.0
O O22 4 0.1194 0.7134 0.0402 1.0
O O23 4 0.2721 0.0566 0.8250 1.0
O O24 4 0.3471 0.7138 0.6306 1.0
]
|
[0.32,0.31,0.261,0.323,0.187,0.182,0.312,0.262,0.307,0.281,0.342,0.358,0.44,0.415,0.436,0.383,0.554,0.429,0.634,0.533,1.0,0.797,0.576,0.385,0.339,0.257,0.214,0.212,0.186,0.166,0.161,0.161,0.128,0.126,0.126,0.125,0.117,0.104,0.101,0.098]
|
COD
|
2216499
|
C17H13N
|
data_[H52C68N4]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [16.1368]
_cell_length_b [12.5371]
_cell_length_c [6.2969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H13C17N]
_chemical_formula_sum '[H52 C68 N4]'
_cell_volume [1273.9175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0055 0.2004 0.7421 1.0
H H1 4 0.0514 0.9402 0.4385 1.0
H H2 4 0.0539 0.4808 0.0067 1.0
H H3 4 0.0708 0.6032 0.4256 1.0
H H4 4 0.0881 0.2769 0.4953 1.0
H H5 4 0.1154 0.7483 0.6229 1.0
H H6 4 0.1332 0.0659 0.2652 1.0
H H7 4 0.1338 0.4192 0.2888 1.0
H H8 4 0.1534 0.2013 0.0437 1.0
H H9 4 0.2028 0.7748 0.0405 1.0
H H10 4 0.2069 0.5965 0.9309 1.0
H H11 4 0.2158 0.9728 0.6214 1.0
H H12 4 0.2279 0.3261 0.8500 1.0
C C13 4 0.0186 0.7503 0.8325 1.0
C C14 4 0.0298 0.8502 0.1756 1.0
C C15 4 0.0356 0.4218 0.0889 1.0
C C16 4 0.0382 0.6281 0.5410 1.0
C C17 4 0.0490 0.8407 0.9621 1.0
C C18 4 0.0556 0.3006 0.3788 1.0
C C19 4 0.0624 0.9338 0.2908 1.0
C C20 4 0.0649 0.7137 0.6592 1.0
C C21 4 0.0826 0.3856 0.2567 1.0
C C22 4 0.1107 0.0073 0.1890 1.0
C C23 4 0.1269 0.9956 0.9725 1.0
C C24 4 0.1769 0.0744 0.8538 1.0
C C25 4 0.1814 0.1797 0.9181 1.0
C C26 4 0.2186 0.0446 0.6690 1.0
C C27 4 0.2257 0.2541 0.8035 1.0
C C28 4 0.2330 0.7237 0.1205 1.0
C C29 4 0.2361 0.6181 0.0548 1.0
N N30 4 0.0973 0.9122 0.8621 1.0
]
|
[0.506,0.331,0.23,0.673,0.654,0.657,0.485,0.49,0.321,0.51,0.651,0.677,0.66,0.75,0.401,0.185,0.375,0.545,0.858,0.543,1.0,0.617,0.508,0.49,0.445,0.384,0.374,0.367,0.31,0.283,0.199,0.192,0.171,0.171,0.166,0.157,0.153,0.153,0.145,0.134]
|
COD
|
2229919
|
C12H12ClN3O5
|
data_[H96C96N24Cl8O40]
loop_
_atom_type_symbol
_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 [10.7864]
_cell_length_b [11.1264]
_cell_length_c [21.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C12N3ClO5]
_chemical_formula_sum '[H96 C96 N24 Cl8 O40]'
_cell_volume [2637.6033]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0069 0.0675 0.7361 1.0
H H1 8 0.0143 0.0307 0.8647 1.0
H H2 8 0.0785 0.5388 0.2680 1.0
H H3 8 0.0908 0.2123 0.2527 1.0
H H4 8 0.1038 0.5159 0.6769 1.0
H H5 8 0.1055 0.2434 0.9964 1.0
H H6 8 0.1068 0.7037 0.6263 1.0
H H7 8 0.1111 0.7246 0.6984 1.0
H H8 8 0.1955 0.6182 0.9170 1.0
H H9 8 0.2103 0.2001 0.2959 1.0
H H10 8 0.2193 0.1164 0.7407 1.0
H H11 8 0.2230 0.0933 0.8112 1.0
C C12 8 0.0035 0.6569 0.0585 1.0
C C13 8 0.0274 0.5606 0.6720 1.0
C C14 8 0.0312 0.2133 0.4953 1.0
C C15 8 0.0411 0.6997 0.9536 1.0
C C16 8 0.0545 0.0438 0.7725 1.0
C C17 8 0.0594 0.6922 0.6625 1.0
C C18 8 0.0845 0.1649 0.3880 1.0
C C19 8 0.1086 0.5841 0.0590 1.0
C C20 8 0.1363 0.2468 0.2884 1.0
C C21 8 0.1476 0.6314 0.9529 1.0
C C22 8 0.1699 0.1221 0.7775 1.0
C C23 8 0.1788 0.5719 0.0060 1.0
N N24 8 0.0001 0.2435 0.1036 1.0
N N25 8 0.0543 0.2362 0.3415 1.0
N N26 8 0.2129 0.5089 0.5022 1.0
Cl Cl27 8 0.1471 0.5144 0.1262 1.0
O O28 8 0.0644 0.7436 0.8513 1.0
O O29 8 0.0987 0.1887 0.1027 1.0
O O30 8 0.1274 0.0224 0.9692 1.0
O O31 8 0.1812 0.1071 0.3912 1.0
O O32 8 0.2162 0.6034 0.5308 1.0
]
|
[0.255,0.352,0.362,0.364,0.328,0.357,0.222,0.182,0.271,0.32,0.296,0.452,0.258,0.544,0.516,0.257,0.403,0.503,0.605,0.368,1.0,0.534,0.492,0.486,0.403,0.394,0.381,0.366,0.356,0.353,0.306,0.303,0.291,0.271,0.27,0.266,0.265,0.244,0.216,0.215]
|
COD
|
2220330
|
C34H54O5
|
data_[H216C136O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.6240]
_cell_length_b [12.4650]
_cell_length_c [21.4780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H54C34O5]
_chemical_formula_sum '[H216 C136 O20]'
_cell_volume [3112.0153]
_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 0.0018 0.4697 0.5584 1.0
H H1 4 0.0031 0.2724 0.4827 1.0
H H2 4 0.0131 0.6206 0.1241 1.0
H H3 4 0.0200 0.0049 0.7841 1.0
H H4 4 0.0294 0.5187 0.2654 1.0
H H5 4 0.0304 0.3425 0.2866 1.0
H H6 4 0.0380 0.7412 0.6221 1.0
H H7 4 0.0440 0.4171 0.1342 1.0
H H8 4 0.0539 0.7848 0.7688 1.0
H H9 4 0.0552 0.3307 0.6973 1.0
H H10 4 0.0554 0.6046 0.8668 1.0
H H11 4 0.0578 0.3919 0.6071 1.0
H H12 4 0.0594 0.1962 0.5322 1.0
H H13 4 0.0596 0.6149 0.4657 1.0
H H14 4 0.0601 0.0623 0.0491 1.0
H H15 4 0.0622 0.5163 0.6178 1.0
H H16 4 0.0749 0.0471 0.6837 1.0
H H17 4 0.0801 0.9992 0.4576 1.0
H H18 4 0.0860 0.2979 0.9288 1.0
H H19 4 0.0878 0.7912 0.1040 1.0
H H20 4 0.0955 0.3015 0.8034 1.0
H H21 4 0.1077 0.1998 0.4641 1.0
H H22 4 0.1078 0.1166 0.8641 1.0
H H23 4 0.1105 0.4230 0.7868 1.0
H H24 4 0.1126 0.6207 0.0037 1.0
H H25 4 0.1353 0.7911 0.8738 1.0
H H26 4 0.1390 0.7659 0.6683 1.0
H H27 4 0.1407 0.3641 0.2465 1.0
H H28 4 0.1428 0.8108 0.6001 1.0
H H29 4 0.1512 0.3503 0.3188 1.0
H H30 4 0.1538 0.5734 0.9133 1.0
H H31 4 0.1559 0.5297 0.8449 1.0
H H32 4 0.1593 0.5302 0.2849 1.0
H H33 4 0.1647 0.3710 0.1157 1.0
H H34 4 0.1654 0.8586 0.9333 1.0
H H35 4 0.1680 0.7357 0.1530 1.0
H H36 4 0.1764 0.9799 0.3425 1.0
H H37 4 0.1821 0.5427 0.1595 1.0
H H38 4 0.1836 0.1285 0.7547 1.0
H H39 4 0.1847 0.1145 0.2825 1.0
H H40 4 0.1886 0.3619 0.8996 1.0
H H41 4 0.1915 0.1242 0.2099 1.0
H H42 4 0.1970 0.9236 0.2395 1.0
H H43 4 0.1993 0.8557 0.3421 1.0
H H44 4 0.2054 0.0305 0.5337 1.0
H H45 4 0.2058 0.7422 0.0830 1.0
H H46 4 0.2111 0.4606 0.9909 1.0
H H47 4 0.2168 0.3379 0.0071 1.0
H H48 4 0.2274 0.8061 0.7519 1.0
H H49 4 0.2317 0.5403 0.0916 1.0
H H50 4 0.2342 0.0540 0.1297 1.0
H H51 4 0.2368 0.1128 0.9442 1.0
H H52 4 0.2462 0.8626 0.8749 1.0
H H53 4 0.2472 0.0697 0.6383 1.0
C C54 4 0.0031 0.8464 0.7717 1.0
C C55 4 0.0041 0.8066 0.4589 1.0
C C56 4 0.0087 0.1207 0.0600 1.0
C C57 4 0.0103 0.0026 0.4831 1.0
C C58 4 0.0167 0.4581 0.6018 1.0
C C59 4 0.0243 0.6118 0.3726 1.0
C C60 4 0.0308 0.8964 0.6564 1.0
C C61 4 0.0377 0.4494 0.9000 1.0
C C62 4 0.0394 0.2040 0.4891 1.0
C C63 4 0.0438 0.6142 0.0298 1.0
C C64 4 0.0496 0.9871 0.5504 1.0
C C65 4 0.0544 0.3659 0.7913 1.0
C C66 4 0.0655 0.4087 0.0384 1.0
C C67 4 0.0722 0.9446 0.7919 1.0
C C68 4 0.0818 0.6250 0.0978 1.0
C C69 4 0.0880 0.4927 0.2938 1.0
C C70 4 0.0936 0.7939 0.6347 1.0
C C71 4 0.0981 0.9525 0.8625 1.0
C C72 4 0.1039 0.3776 0.2858 1.0
C C73 4 0.1073 0.5486 0.8793 1.0
C C74 4 0.1083 0.4258 0.1058 1.0
C C75 4 0.1189 0.9803 0.6803 1.0
C C76 4 0.1231 0.3676 0.9274 1.0
C C77 4 0.1415 0.7339 0.1107 1.0
C C78 4 0.1568 0.0089 0.5658 1.0
C C79 4 0.1616 0.5351 0.1159 1.0
C C80 4 0.1617 0.0584 0.8736 1.0
C C81 4 0.1667 0.3948 0.9925 1.0
C C82 4 0.1679 0.8572 0.8886 1.0
C C83 4 0.1733 0.9641 0.7462 1.0
C C84 4 0.2085 0.0026 0.6292 1.0
C C85 4 0.2331 0.9252 0.3332 1.0
C C86 4 0.2339 0.0687 0.7645 1.0
C C87 4 0.2352 0.1256 0.2478 1.0
O O88 4 0.0243 0.6855 0.3365 1.0
O O89 4 0.0530 0.5124 0.3584 1.0
O O90 4 0.0639 0.2198 0.0482 1.0
O O91 4 0.1078 0.7983 0.4595 1.0
O O92 4 0.1888 0.0655 0.9388 1.0
]
|
[0.158,0.192,0.267,0.164,0.286,0.334,0.18,0.091,0.237,0.124,0.29,0.175,0.263,0.226,0.479,0.193,0.116,0.365,0.47,0.2,1.0,0.388,0.31,0.277,0.255,0.232,0.227,0.225,0.176,0.159,0.158,0.157,0.153,0.148,0.148,0.145,0.138,0.122,0.113,0.113]
|
COD
|
2018633
|
C20H22N4O6S2
|
data_[H44C40S4N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0670]
_cell_length_b [6.1380]
_cell_length_c [17.0553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10SN2O3]
_chemical_formula_sum '[H44 C40 S4 N8 O12]'
_cell_volume [1126.7510]
_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 0.0625 0.7292 0.3300 1.0
H H1 4 0.1457 0.0262 0.2979 1.0
H H2 4 0.2331 0.1886 0.9064 1.0
H H3 4 0.2337 0.6190 0.2597 1.0
H H4 4 0.2377 0.2077 0.0431 1.0
H H5 4 0.3559 0.0828 0.6996 1.0
H H6 4 0.3624 0.1898 0.2461 1.0
H H7 4 0.3972 0.6542 0.0722 1.0
H H8 4 0.4221 0.7443 0.4991 1.0
H H9 4 0.4763 0.1053 0.4169 1.0
H H10 4 0.4768 0.2286 0.7454 1.0
C C11 4 0.0512 0.6648 0.4800 1.0
C C12 4 0.0886 0.6162 0.5729 1.0
C C13 4 0.0986 0.6535 0.8728 1.0
C C14 4 0.1037 0.6527 0.9563 1.0
C C15 4 0.1479 0.0222 0.3539 1.0
C C16 4 0.1978 0.7224 0.6602 1.0
C C17 4 0.1997 0.1897 0.4179 1.0
C C18 4 0.2018 0.1765 0.4995 1.0
C C19 4 0.4098 0.1835 0.7507 1.0
C C20 4 0.4600 0.7141 0.0649 1.0
S S21 4 0.4721 0.0542 0.8612 1.0
N N22 4 0.0383 0.0453 0.0927 1.0
N N23 4 0.1557 0.0091 0.5203 1.0
O O24 4 0.1667 0.6658 0.2091 1.0
O O25 4 0.3030 0.6905 0.6835 1.0
O O26 4 0.3619 0.5048 0.3641 1.0
]
|
[0.506,0.344,0.539,0.333,0.617,0.265,0.238,0.72,0.868,0.291,0.497,0.497,0.175,0.39,0.241,0.59,0.483,0.353,0.354,0.7,1.0,0.958,0.567,0.538,0.415,0.408,0.407,0.376,0.363,0.327,0.307,0.302,0.293,0.259,0.248,0.242,0.236,0.236,0.231,0.23]
|
COD
|
2241409
|
C21H19Cl3HgN2
|
data_[Hg4H76C84N8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.3669]
_cell_length_b [14.8837]
_cell_length_c [7.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HgH19C21N2Cl3]
_chemical_formula_sum '[Hg4 H76 C84 N8 Cl12]'
_cell_volume [2118.7885]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0500 0.2500 1.0
H H1 8 0.0542 0.3835 0.3387 1.0
H H2 8 0.1132 0.4841 0.9333 1.0
H H3 8 0.1211 0.2163 0.9251 1.0
H H4 8 0.1306 0.2990 0.0641 1.0
H H5 8 0.1317 0.2721 0.5742 1.0
H H6 8 0.1869 0.0673 0.0663 1.0
H H7 8 0.1982 0.0873 0.3894 1.0
H H8 8 0.2107 0.3342 0.4342 1.0
H H9 8 0.2320 0.3764 0.0737 1.0
H H10 4 0.0000 0.1998 0.7500 1.0
C C11 8 0.0324 0.4034 0.8012 1.0
C C12 8 0.0328 0.4384 0.3034 1.0
C C13 8 0.0686 0.4838 0.8607 1.0
C C14 8 0.1205 0.2814 0.9306 1.0
C C15 8 0.1676 0.3053 0.6473 1.0
C C16 8 0.1735 0.3186 0.8404 1.0
C C17 8 0.2153 0.3418 0.5648 1.0
C C18 8 0.2238 0.0987 0.1396 1.0
C C19 8 0.2278 0.3668 0.9439 1.0
C C20 8 0.2303 0.1109 0.3308 1.0
C C21 4 0.0000 0.2622 0.7500 1.0
N N22 8 0.0528 0.3140 0.8328 1.0
Cl Cl23 8 0.0815 0.0545 0.6604 1.0
Cl Cl24 4 0.0000 0.2085 0.2500 1.0
]
|
[0.351,0.166,0.307,0.581,0.634,0.956,0.646,0.19,0.163,0.423,0.974,0.622,0.307,0.66,0.986,0.737,0.848,0.866,0.694,0.694,1.0,0.831,0.825,0.789,0.652,0.605,0.513,0.49,0.48,0.474,0.473,0.446,0.391,0.388,0.378,0.372,0.371,0.365,0.357,0.338]
|
COD
|
2240015
|
C28H22F2N2NiO2
|
data_[Ni2H44C56N4O4F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8611]
_cell_length_b [5.8334]
_cell_length_c [16.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH22C28N2(OF)2]
_chemical_formula_sum '[Ni2 H44 C56 N4 O4 F4]'
_cell_volume [1111.7032]
_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
[
Ni Ni0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.0010 0.1957 0.5588 1.0
H H2 4 0.0529 0.1981 0.8035 1.0
H H3 4 0.1544 0.5890 0.4598 1.0
H H4 4 0.2058 0.0816 0.3202 1.0
H H5 4 0.2085 0.2490 0.0704 1.0
H H6 4 0.2528 0.5303 0.6840 1.0
H H7 4 0.2802 0.5070 0.4067 1.0
H H8 4 0.2976 0.6958 0.3476 1.0
H H9 4 0.3147 0.5959 0.1168 1.0
H H10 4 0.4032 0.0294 0.0566 1.0
H H11 4 0.4676 0.6600 0.2804 1.0
C C12 4 0.0149 0.0701 0.3718 1.0
C C13 4 0.0418 0.6396 0.9174 1.0
C C14 4 0.0737 0.1569 0.3349 1.0
C C15 4 0.1336 0.7331 0.4277 1.0
C C16 4 0.1645 0.0255 0.3453 1.0
C C17 4 0.1958 0.6869 0.8918 1.0
C C18 4 0.2707 0.2244 0.6370 1.0
C C19 4 0.2954 0.6717 0.4041 1.0
C C20 4 0.2966 0.1091 0.2046 1.0
C C21 4 0.3337 0.0168 0.6643 1.0
C C22 4 0.3884 0.1456 0.3046 1.0
C C23 4 0.4239 0.5206 0.2612 1.0
C C24 4 0.4479 0.6064 0.5691 1.0
C C25 4 0.4519 0.1454 0.8320 1.0
N N26 4 0.4124 0.7379 0.4952 1.0
O O27 4 0.4102 0.5151 0.8669 1.0
F F28 4 0.0732 0.6987 0.1375 1.0
]
|
[0.335,0.76,0.54,0.58,0.726,0.386,0.965,0.602,0.54,0.34,0.116,0.225,0.96,0.169,0.36,0.335,0.974,0.222,0.288,0.304,1.0,0.908,0.821,0.671,0.661,0.631,0.567,0.458,0.457,0.45,0.432,0.373,0.359,0.324,0.322,0.317,0.307,0.292,0.29,0.284]
|
COD
|
2232299
|
C12H15N3O7S
|
data_[H60C48S4N12O28]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [7.0407]
_cell_length_b [15.5775]
_cell_length_c [13.6244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H15C12SN3O7]
_chemical_formula_sum '[H60 C48 S4 N12 O28]'
_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
[
H H0 4 0.0070 0.3890 0.1930 1.0
H H1 4 0.0100 0.0126 0.5210 1.0
H H2 4 0.0110 0.4630 0.0390 1.0
H H3 4 0.0150 0.1017 0.6490 1.0
H H4 4 0.2030 0.1000 0.8510 1.0
H H5 4 0.2630 0.3813 0.4790 1.0
H H6 4 0.2650 0.0550 0.2500 1.0
H H7 4 0.2710 0.3039 0.8278 1.0
H H8 4 0.2930 0.3106 0.3540 1.0
H H9 4 0.2940 0.3821 0.5920 1.0
H H10 4 0.3200 0.2230 0.3080 1.0
H H11 4 0.3540 0.1810 0.1220 1.0
H H12 4 0.3990 0.1070 0.4020 1.0
H H13 4 0.4300 0.2627 0.6958 1.0
H H14 4 0.4900 0.0710 0.2340 1.0
C C15 4 0.2809 0.1718 0.9479 1.0
C C16 4 0.3256 0.3212 0.8893 1.0
C C17 4 0.3407 0.2618 0.9676 1.0
C C18 4 0.3513 0.2205 0.4509 1.0
C C19 4 0.3521 0.2679 0.5405 1.0
C C20 4 0.3843 0.4051 0.9090 1.0
C C21 4 0.4112 0.2893 0.0663 1.0
C C22 4 0.4159 0.2253 0.6299 1.0
C C23 4 0.4596 0.4315 0.0072 1.0
C C24 4 0.4615 0.0956 0.5472 1.0
C C25 4 0.4699 0.1389 0.6331 1.0
C C26 4 0.4712 0.3743 0.0846 1.0
S S27 4 0.3633 0.4813 0.8116 1.0
N N28 4 0.2871 0.3502 0.5347 1.0
N N29 4 0.2986 0.2555 0.3593 1.0
N N30 4 0.4025 0.1375 0.4589 1.0
O O31 4 0.0610 0.9976 0.3016 1.0
O O32 4 0.2302 0.1527 0.8522 1.0
O O33 4 0.2514 0.4415 0.7225 1.0
O O34 4 0.2649 0.4448 0.3435 1.0
O O35 4 0.2779 0.1194 0.0143 1.0
O O36 4 0.3732 0.0865 0.2590 1.0
O O37 4 0.4248 0.2371 0.1455 1.0
]
|
[0.5,0.373,0.336,0.373,0.294,0.294,0.527,0.373,0.393,0.393,0.474,0.35,0.647,0.541,0.455,0.541,0.555,0.455,0.611,0.858,1.0,0.974,0.958,0.891,0.667,0.655,0.606,0.571,0.358,0.34,0.316,0.305,0.267,0.258,0.257,0.256,0.256,0.246,0.228,0.224]
|
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