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
|
2226101
|
C14H12ClNO3S
|
data_[H96C112S8N8Cl8O24]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [9.6781]
_cell_length_b [21.1020]
_cell_length_c [13.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C14SNClO3]
_chemical_formula_sum '[H96 C112 S8 N8 Cl8 O24]'
_cell_volume [2801.7939]
_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 0.0307 0.6895 0.2347 1.0
H H1 8 0.0311 0.7375 0.6105 1.0
H H2 8 0.0362 0.5849 0.0228 1.0
H H3 8 0.0399 0.6443 0.8813 1.0
H H4 8 0.0559 0.1950 0.0349 1.0
H H5 8 0.0669 0.0963 0.8370 1.0
H H6 8 0.0685 0.0382 0.9800 1.0
H H7 8 0.0830 0.2496 0.1100 1.0
H H8 8 0.1798 0.5706 0.2442 1.0
H H9 8 0.2077 0.2129 0.0636 1.0
H H10 8 0.2200 0.5968 0.3965 1.0
H H11 8 0.2291 0.6675 0.5236 1.0
C C12 8 0.0311 0.2289 0.3915 1.0
C C13 8 0.0319 0.1855 0.3164 1.0
C C14 8 0.1165 0.2292 0.0521 1.0
C C15 8 0.1166 0.5875 0.9859 1.0
C C16 8 0.1187 0.6228 0.9017 1.0
C C17 8 0.1212 0.2236 0.4702 1.0
C C18 8 0.1236 0.0913 0.2328 1.0
C C19 8 0.1261 0.1358 0.3167 1.0
C C20 8 0.1462 0.0944 0.8752 1.0
C C21 8 0.1477 0.0596 0.9601 1.0
C C22 8 0.2117 0.1728 0.4708 1.0
C C23 8 0.2164 0.1298 0.3951 1.0
C C24 8 0.2340 0.5562 0.0155 1.0
C C25 8 0.2375 0.6260 0.8481 1.0
S S26 8 0.2280 0.5103 0.1226 1.0
N N27 8 0.2462 0.0607 0.2136 1.0
Cl Cl28 8 0.2405 0.6721 0.7435 1.0
O O29 8 0.0214 0.0833 0.1824 1.0
O O30 8 0.0896 0.0100 0.6381 1.0
O O31 8 0.1614 0.5341 0.6200 1.0
]
|
[0.287,0.569,0.361,0.143,0.235,0.424,0.317,0.879,0.225,0.895,0.151,0.67,0.589,0.257,0.277,0.287,0.171,0.456,0.449,0.199,1.0,0.89,0.866,0.74,0.451,0.414,0.405,0.355,0.328,0.293,0.291,0.263,0.263,0.247,0.239,0.23,0.221,0.219,0.215,0.209]
|
COD
|
2234005
|
C16H17N3O4
|
data_[H34C32N6O8]
loop_
_atom_type_symbol
_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 [6.5810]
_cell_length_b [10.7780]
_cell_length_c [11.7780]
_cell_angle_alpha [77.9450]
_cell_angle_beta [87.5240]
_cell_angle_gamma [76.1460]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C16N3O4]
_chemical_formula_sum '[H34 C32 N6 O8]'
_cell_volume [793.2034]
_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 0.1409 0.7870 0.0225 1.0
H H1 2 0.1529 0.4420 0.7010 1.0
H H2 2 0.1851 0.0239 0.3438 1.0
H H3 2 0.2122 0.3161 0.5775 1.0
H H4 2 0.2378 0.1065 0.9474 1.0
H H5 2 0.2404 0.0284 0.0757 1.0
H H6 2 0.2612 0.4985 0.8467 1.0
H H7 2 0.2884 0.1418 0.4653 1.0
H H8 2 0.3062 0.6574 0.5169 1.0
H H9 2 0.3169 0.2738 0.1544 1.0
H H10 2 0.3187 0.7760 0.2802 1.0
H H11 2 0.3706 0.6156 0.9657 1.0
H H12 2 0.4032 0.1136 0.0362 1.0
H H13 2 0.4081 0.7734 0.6394 1.0
H H14 2 0.4303 0.7347 0.1689 1.0
H H15 2 0.4567 0.2024 0.7515 1.0
H H16 2 0.4607 0.5684 0.3120 1.0
C C17 2 0.0020 0.2519 0.4893 1.0
C C18 2 0.0399 0.3987 0.1670 1.0
C C19 2 0.0702 0.3222 0.5684 1.0
C C20 2 0.0872 0.0871 0.3729 1.0
C C21 2 0.0940 0.7409 0.9746 1.0
C C22 2 0.1127 0.2227 0.0608 1.0
C C23 2 0.1211 0.8871 0.6551 1.0
C C24 2 0.1274 0.4670 0.2444 1.0
C C25 2 0.1478 0.1577 0.4455 1.0
C C26 2 0.1669 0.5678 0.8697 1.0
C C27 2 0.1775 0.2953 0.1310 1.0
C C28 2 0.2076 0.7219 0.5439 1.0
C C29 2 0.2320 0.6381 0.9407 1.0
C C30 2 0.2620 0.1074 0.0270 1.0
C C31 2 0.2688 0.7912 0.6166 1.0
C C32 2 0.4510 0.7410 0.2475 1.0
N N33 2 0.0125 0.4539 0.6985 1.0
N N34 2 0.0635 0.6086 0.3752 1.0
N N35 2 0.1889 0.9671 0.7265 1.0
O O36 2 0.0567 0.0440 0.7681 1.0
O O37 2 0.3165 0.4497 0.2577 1.0
O O38 2 0.3766 0.9541 0.7382 1.0
O O39 2 0.4607 0.3832 0.6869 1.0
]
|
[0.283,0.3,0.477,0.32,0.577,0.226,0.293,0.309,0.209,0.536,0.457,0.352,0.582,0.29,0.449,0.23,0.559,0.443,0.582,0.496,1.0,0.94,0.266,0.218,0.159,0.144,0.143,0.137,0.119,0.11,0.108,0.107,0.103,0.092,0.088,0.088,0.087,0.085,0.084,0.084]
|
COD
|
2223200
|
C24H29Cl2MnN11O8
|
data_[Mn4H116C96N44Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.5210]
_cell_length_b [12.7320]
_cell_length_c [14.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH29C24N11(ClO4)2]
_chemical_formula_sum '[Mn4 H116 C96 N44 Cl8 O32]'
_cell_volume [3166.8512]
_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 0.4442 0.7500 1.0
H H1 8 0.0189 0.0583 0.8247 0.5
H H2 8 0.0294 0.0712 0.7238 0.5
H H3 8 0.0311 0.2062 0.4910 1.0
H H4 8 0.0547 0.0583 0.7927 0.5
H H5 8 0.0736 0.2730 0.1741 1.0
H H6 8 0.1130 0.2987 0.3721 1.0
H H7 8 0.1419 0.8270 0.1729 1.0
H H8 8 0.1430 0.4169 0.1733 1.0
H H9 8 0.1480 0.7546 0.4280 1.0
H H10 8 0.1693 0.3775 0.3652 1.0
H H11 8 0.1946 0.1279 0.8665 1.0
H H12 8 0.1979 0.5635 0.1416 1.0
H H13 8 0.2009 0.3334 0.9258 1.0
H H14 8 0.2032 0.7208 0.0504 1.0
H H15 8 0.2434 0.1347 0.4547 1.0
H H16 8 0.2477 0.2166 0.8639 1.0
C C17 8 0.0030 0.2637 0.4903 1.0
C C18 8 0.0222 0.3114 0.5864 1.0
C C19 8 0.0594 0.3037 0.1076 1.0
C C20 8 0.0788 0.4317 0.0073 1.0
C C21 8 0.0860 0.2806 0.6993 1.0
C C22 8 0.1011 0.3891 0.1076 1.0
C C23 8 0.1168 0.4809 0.4886 1.0
C C24 8 0.1436 0.3625 0.4029 1.0
C C25 8 0.1622 0.2797 0.8822 1.0
C C26 8 0.1947 0.8019 0.3407 1.0
C C27 8 0.2041 0.3497 0.5259 1.0
C C28 4 0.0000 0.0403 0.7500 1.0
C C29 4 0.0000 0.0661 0.2500 1.0
N N30 8 0.0186 0.3931 0.9132 1.0
N N31 8 0.0920 0.6738 0.2823 1.0
N N32 8 0.0923 0.4513 0.3898 1.0
N N33 8 0.1398 0.7917 0.2215 1.0
N N34 8 0.1779 0.4269 0.5725 1.0
N N35 4 0.0000 0.1538 0.2500 1.0
Cl Cl36 8 0.1731 0.9771 0.6041 1.0
O O37 8 0.1372 0.0401 0.1690 0.593
O O38 8 0.1442 0.1031 0.0282 0.593
O O39 8 0.1545 0.9194 0.0639 0.593
O O40 8 0.2464 0.5354 0.3137 0.593
O O41 8 0.0953 0.9898 0.0576 0.407
O O42 8 0.1881 0.0391 0.0176 0.407
O O43 8 0.1910 0.1156 0.1668 0.407
O O44 8 0.2255 0.0591 0.6716 0.407
]
|
[0.331,0.333,0.292,0.32,0.291,0.369,0.599,0.42,0.29,0.457,0.645,0.374,0.193,0.326,0.174,0.524,0.43,0.775,0.175,0.53,1.0,0.296,0.244,0.207,0.204,0.169,0.167,0.165,0.164,0.16,0.158,0.158,0.138,0.115,0.102,0.102,0.099,0.098,0.092,0.091]
|
COD
|
1543456
|
C17H13BrN4O
|
data_[H52C68Br4N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.5151]
_cell_length_b [7.1752]
_cell_length_c [14.4593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C17BrN4O]
_chemical_formula_sum '[H52 C68 Br4 N16 O4]'
_cell_volume [1511.8985]
_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 0.0332 0.0824 0.3103 1.0
H H1 4 0.0541 0.6090 0.0729 1.0
H H2 4 0.0689 0.1948 0.6363 1.0
H H3 4 0.1129 0.6845 0.7910 1.0
H H4 4 0.1831 0.7286 0.5700 1.0
H H5 4 0.2137 0.1663 0.1961 1.0
H H6 4 0.2566 0.6344 0.3322 1.0
H H7 4 0.2746 0.1641 0.9596 1.0
H H8 4 0.3179 0.5404 0.6219 1.0
H H9 4 0.3435 0.1733 0.6929 1.0
H H10 4 0.3547 0.0742 0.4361 1.0
H H11 4 0.3856 0.0230 0.8598 1.0
H H12 4 0.4520 0.0140 0.6280 1.0
C C13 4 0.0983 0.0785 0.3369 1.0
C C14 4 0.1129 0.5518 0.0974 1.0
C C15 4 0.1215 0.1286 0.6350 1.0
C C16 4 0.1457 0.5793 0.8252 1.0
C C17 4 0.1474 0.2290 0.3876 1.0
C C18 4 0.1896 0.6483 0.0957 1.0
C C19 4 0.2075 0.2107 0.6703 1.0
C C20 4 0.2417 0.5835 0.8638 1.0
C C21 4 0.2424 0.2301 0.4253 1.0
C C22 4 0.2766 0.5664 0.1313 1.0
C C23 4 0.2849 0.1153 0.6687 1.0
C C24 4 0.2895 0.0742 0.4122 1.0
C C25 4 0.2898 0.7463 0.3549 1.0
C C26 4 0.3554 0.6770 0.1290 1.0
C C27 4 0.3631 0.6314 0.6243 1.0
C C28 4 0.4519 0.6010 0.6239 1.0
C C29 4 0.4914 0.0828 0.1174 1.0
Br Br30 4 0.0824 0.0582 0.9079 1.0
N N31 4 0.3773 0.7495 0.3782 1.0
N N32 4 0.4182 0.5828 0.3724 1.0
N N33 4 0.4380 0.6066 0.1321 1.0
N N34 4 0.4979 0.7396 0.1284 1.0
O O35 4 0.4443 0.2240 0.1035 1.0
]
|
[0.271,0.367,0.414,0.611,0.485,0.308,0.714,0.583,0.469,0.299,0.721,0.891,0.285,0.2,0.783,0.294,0.583,0.442,0.485,0.458,1.0,0.22,0.191,0.173,0.149,0.142,0.14,0.14,0.131,0.122,0.107,0.103,0.101,0.086,0.082,0.08,0.079,0.078,0.077,0.073]
|
COD
|
2223455
|
C20H18N2O4
|
data_[H18C20N2O4]
loop_
_atom_type_symbol
_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 [4.5790]
_cell_length_b [6.9500]
_cell_length_c [13.8590]
_cell_angle_alpha [99.6180]
_cell_angle_beta [93.6720]
_cell_angle_gamma [97.3730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C10NO2]
_chemical_formula_sum '[H18 C20 N2 O4]'
_cell_volume [429.6032]
_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 0.0338 0.3765 0.0963 1.0
H H1 2 0.0632 0.1163 0.3597 1.0
H H2 2 0.0804 0.2150 0.1606 1.0
H H3 2 0.1595 0.7255 0.5367 1.0
H H4 2 0.2428 0.0977 0.8727 1.0
H H5 2 0.3182 0.9365 0.2490 1.0
H H6 2 0.4032 0.5558 0.4179 1.0
H H7 2 0.4078 0.6809 0.0262 1.0
H H8 2 0.4734 0.6645 0.2794 1.0
C C9 2 0.0667 0.7173 0.8680 1.0
C C10 2 0.0807 0.9428 0.4628 1.0
C C11 2 0.1311 0.0030 0.3742 1.0
C C12 2 0.1869 0.7720 0.4784 1.0
C C13 2 0.2238 0.6100 0.7877 1.0
C C14 2 0.2832 0.8930 0.3077 1.0
C C15 2 0.2875 0.8651 0.9378 1.0
C C16 2 0.3343 0.6709 0.4066 1.0
C C17 2 0.3461 0.0571 0.9239 1.0
C C18 2 0.4446 0.8099 0.0152 1.0
N N19 2 0.3813 0.7303 0.3228 1.0
O O20 2 0.2598 0.6660 0.7113 1.0
O O21 2 0.3254 0.4558 0.8099 1.0
]
|
[0.3,0.186,0.279,0.273,0.333,0.251,0.245,0.323,0.567,0.224,0.388,0.591,0.283,0.578,0.495,0.492,0.424,0.435,0.543,0.397,1.0,0.827,0.61,0.515,0.424,0.377,0.331,0.269,0.25,0.234,0.21,0.195,0.158,0.119,0.111,0.105,0.104,0.099,0.096,0.092]
|
COD
|
2243155
|
C20H16Cl2N2O3
|
data_[H64C80N8Cl8O12]
loop_
_atom_type_symbol
_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 [11.2730]
_cell_length_b [12.3808]
_cell_length_c [14.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C20N2Cl2O3]
_chemical_formula_sum '[H64 C80 N8 Cl8 O12]'
_cell_volume [1971.2142]
_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 0.0427 0.7348 0.8552 1.0
H H1 4 0.0614 0.6508 0.1590 0.626
H H2 4 0.0794 0.5402 0.0945 0.374
H H3 4 0.0801 0.5359 0.1156 0.626
H H4 4 0.0812 0.5507 0.2258 0.626
H H5 4 0.0817 0.1037 0.9270 1.0
H H6 4 0.0833 0.5179 0.2038 0.374
H H7 4 0.1131 0.1867 0.0728 1.0
H H8 4 0.1326 0.0684 0.6347 0.374
H H9 4 0.2582 0.1990 0.2858 1.0
H H10 4 0.2791 0.0288 0.3488 1.0
H H11 4 0.2940 0.0193 0.9836 1.0
H H12 4 0.3110 0.6943 0.6500 1.0
H H13 4 0.3120 0.1521 0.8758 1.0
H H14 4 0.3565 0.0073 0.5021 1.0
H H15 4 0.3688 0.7075 0.5523 1.0
H H16 4 0.4064 0.1564 0.5944 1.0
H H17 4 0.4361 0.6764 0.2221 1.0
H H18 4 0.4630 0.5649 0.1752 1.0
C C19 4 0.0182 0.1326 0.9582 1.0
C C20 4 0.0371 0.1835 0.0443 1.0
C C21 4 0.0557 0.7290 0.4124 1.0
C C22 4 0.0960 0.6252 0.5811 1.0
C C23 4 0.1023 0.5832 0.1673 0.626
C C24 4 0.1241 0.5075 0.1465 0.374
C C25 4 0.1694 0.7216 0.4534 1.0
C C26 4 0.1935 0.6695 0.5385 1.0
C C27 4 0.2881 0.1900 0.3477 1.0
C C28 4 0.3009 0.0890 0.3850 1.0
C C29 4 0.3074 0.5643 0.2430 1.0
C C30 4 0.3150 0.6633 0.5872 1.0
C C31 4 0.3198 0.2207 0.9022 1.0
C C32 4 0.3431 0.0306 0.0375 1.0
C C33 4 0.3463 0.0763 0.4771 1.0
C C34 4 0.3627 0.2310 0.9945 1.0
C C35 4 0.3664 0.5517 0.5968 1.0
C C36 4 0.3768 0.1655 0.5324 1.0
C C37 4 0.3921 0.1357 0.0550 1.0
C C38 4 0.4339 0.5988 0.2314 1.0
C C39 4 0.4456 0.5342 0.6787 1.0
N N40 4 0.4620 0.1542 0.1290 1.0
N N41 4 0.4886 0.0705 0.1878 1.0
Cl Cl42 4 0.1153 0.5618 0.6899 1.0
Cl Cl43 4 0.2830 0.7162 0.8954 1.0
O O44 4 0.2398 0.6031 0.1697 0.626
O O45 4 0.2508 0.5613 0.1569 0.374
O O46 4 0.2688 0.5235 0.3111 1.0
O O47 4 0.4761 0.6024 0.7382 1.0
]
|
[0.292,0.289,0.212,0.277,0.279,0.237,0.339,0.192,0.232,0.263,0.36,0.445,0.233,0.227,0.372,0.575,0.263,0.229,0.303,0.118,1.0,0.297,0.274,0.224,0.185,0.172,0.154,0.141,0.139,0.133,0.126,0.125,0.115,0.11,0.095,0.095,0.092,0.085,0.081,0.079]
|
COD
|
2234523
|
C28H22S2
|
data_[H88C112S8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6510]
_cell_length_b [41.2350]
_cell_length_c [6.0517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H11C14S]
_chemical_formula_sum '[H88 C112 S8]'
_cell_volume [2158.7865]
_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 0.0331 0.0877 0.8688 1.0
H H1 8 0.0335 0.1722 0.0516 1.0
H H2 8 0.0487 0.6376 0.2323 1.0
H H3 8 0.0730 0.5321 0.7256 1.0
H H4 8 0.1495 0.5830 0.6280 1.0
H H5 8 0.1547 0.5093 0.0553 1.0
H H6 8 0.1746 0.7017 0.1123 1.0
H H7 8 0.1754 0.1911 0.1502 1.0
H H8 8 0.1865 0.0377 0.7863 1.0
H H9 8 0.2048 0.1337 0.2147 1.0
H H10 4 0.1393 0.2500 0.2419 1.0
H H11 4 0.2221 0.2500 0.7285 1.0
C C12 8 0.0068 0.7209 0.9217 1.0
C C13 8 0.0192 0.1264 0.6764 1.0
C C14 8 0.0635 0.1894 0.1518 1.0
C C15 8 0.0670 0.0965 0.7359 1.0
C C16 8 0.0702 0.1410 0.4772 1.0
C C17 8 0.1320 0.7211 0.0638 1.0
C C18 8 0.1376 0.5438 0.8189 1.0
C C19 8 0.1678 0.0784 0.5998 1.0
C C20 8 0.1690 0.1241 0.3442 1.0
C C21 8 0.1834 0.5742 0.7608 1.0
C C22 8 0.1867 0.5301 0.0168 1.0
C C23 8 0.2181 0.0926 0.3990 1.0
C C24 8 0.2184 0.0470 0.6541 1.0
C C25 4 0.0547 0.2500 0.1471 1.0
C C26 4 0.1935 0.7500 0.1332 1.0
S S27 8 0.0024 0.6801 0.5722 1.0
]
|
[0.402,0.495,0.806,0.482,0.403,0.941,0.686,0.2,0.913,0.72,0.383,0.741,0.355,0.857,0.592,0.614,0.116,0.233,0.94,0.481,1.0,0.663,0.573,0.373,0.345,0.337,0.336,0.264,0.26,0.226,0.212,0.209,0.206,0.199,0.173,0.172,0.16,0.16,0.158,0.132]
|
COD
|
2225902
|
C19H15F3N2O2
|
data_[H60C76N8O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8380]
_cell_length_b [7.0432]
_cell_length_c [17.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C19N2O2F3]
_chemical_formula_sum '[H60 C76 N8 O8 F12]'
_cell_volume [1688.1323]
_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 0.0087 0.6930 0.9501 1.0
H H1 4 0.0694 0.6560 0.8313 1.0
H H2 4 0.0773 0.1460 0.8175 1.0
H H3 4 0.1117 0.1950 0.6656 1.0
H H4 4 0.1210 0.7330 0.0545 1.0
H H5 4 0.1925 0.0920 0.9342 1.0
H H6 4 0.1980 0.5080 0.9830 1.0
H H7 4 0.2084 0.6650 0.9377 1.0
H H8 4 0.2269 0.1550 0.2653 1.0
H H9 4 0.2575 0.1330 0.7546 1.0
H H10 4 0.3006 0.6960 0.1029 1.0
H H11 4 0.3115 0.0910 0.0519 1.0
H H12 4 0.3371 0.2200 0.2903 1.0
H H13 4 0.4697 0.6580 0.1646 1.0
H H14 4 0.4799 0.1830 0.1986 1.0
C C15 4 0.0045 0.2018 0.9062 1.0
C C16 4 0.0162 0.1749 0.8325 1.0
C C17 4 0.0573 0.2390 0.5483 1.0
C C18 4 0.0785 0.1988 0.9797 1.0
C C19 4 0.0789 0.6945 0.7174 1.0
C C20 4 0.1165 0.6843 0.7976 1.0
C C21 4 0.1286 0.2388 0.6173 1.0
C C22 4 0.1461 0.7331 0.6709 1.0
C C23 4 0.1751 0.1347 0.9819 1.0
C C24 4 0.2235 0.1994 0.1177 1.0
C C25 4 0.2463 0.1364 0.0497 1.0
C C26 4 0.2485 0.7419 0.2031 1.0
C C27 4 0.2770 0.7427 0.7848 1.0
C C28 4 0.2772 0.2396 0.2540 1.0
C C29 4 0.3203 0.7042 0.1597 1.0
C C30 4 0.3790 0.7358 0.3197 1.0
C C31 4 0.4138 0.7441 0.9059 1.0
C C32 4 0.4174 0.6830 0.1958 1.0
C C33 4 0.4471 0.6992 0.2762 1.0
N N34 4 0.0945 0.7376 0.5963 1.0
N N35 4 0.2105 0.7075 0.8307 1.0
O O36 4 0.1896 0.6228 0.9808 1.0
O O37 4 0.2990 0.1929 0.1818 1.0
F F38 4 0.3717 0.6319 0.4449 1.0
F F39 4 0.3936 0.5718 0.9310 1.0
F F40 4 0.4889 0.2321 0.0713 1.0
]
|
[0.922,0.463,0.549,0.589,0.748,0.508,0.449,0.204,0.148,0.833,0.444,0.572,0.582,0.378,0.254,0.29,0.18,0.486,0.342,0.328,1.0,0.793,0.628,0.596,0.575,0.549,0.522,0.503,0.5,0.498,0.48,0.453,0.371,0.361,0.339,0.333,0.326,0.321,0.311,0.307]
|
COD
|
2017686
|
C17H19FN2O2
|
data_[H76C68N8O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6297]
_cell_length_b [8.1015]
_cell_length_c [29.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H19C17N2O2F]
_chemical_formula_sum '[H76 C68 N8 O8 F4]'
_cell_volume [1571.9993]
_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 0.0413 0.0983 0.2703 1.0
H H1 4 0.0584 0.0879 0.1851 1.0
H H2 4 0.0838 0.1052 0.0295 1.0
H H3 4 0.0862 0.1947 0.6413 1.0
H H4 4 0.1017 0.6654 0.6273 1.0
H H5 4 0.1037 0.8706 0.3172 1.0
H H6 4 0.1333 0.3617 0.5786 1.0
H H7 4 0.1410 0.5980 0.7545 1.0
H H8 4 0.1440 0.3440 0.2631 1.0
H H9 4 0.1632 0.1064 0.8107 1.0
H H10 4 0.1675 0.4256 0.3602 1.0
H H11 4 0.1817 0.4446 0.9657 1.0
H H12 4 0.1921 0.2738 0.9025 1.0
H H13 4 0.2003 0.1529 0.4940 1.0
H H14 4 0.2086 0.9415 0.6816 1.0
H H15 4 0.2116 0.0266 0.3373 1.0
H H16 4 0.2169 0.9996 0.4613 1.0
H H17 4 0.2185 0.2595 0.4231 1.0
H H18 4 0.2380 0.1470 0.7338 1.0
C C19 4 0.0589 0.3686 0.3727 1.0
C C20 4 0.0627 0.4006 0.9541 1.0
C C21 4 0.0688 0.2983 0.9161 1.0
C C22 4 0.0697 0.6838 0.0711 1.0
C C23 4 0.0904 0.2689 0.4104 1.0
C C24 4 0.1047 0.7333 0.6017 1.0
C C25 4 0.1171 0.9371 0.5253 1.0
C C26 4 0.1288 0.8859 0.1469 1.0
C C27 4 0.1350 0.0511 0.4848 1.0
C C28 4 0.1626 0.0039 0.1858 1.0
C C29 4 0.1642 0.8263 0.7612 1.0
C C30 4 0.1719 0.0422 0.2680 1.0
C C31 4 0.2077 0.1284 0.0429 1.0
C C32 4 0.2095 0.9497 0.3124 1.0
C C33 4 0.2137 0.2027 0.6283 1.0
C C34 4 0.2189 0.2288 0.0807 1.0
C C35 4 0.2415 0.3031 0.5907 1.0
N N36 4 0.1607 0.9244 0.2304 1.0
N N37 4 0.2291 0.6727 0.7599 1.0
O O38 4 0.0132 0.3651 0.7431 1.0
O O39 4 0.0592 0.5858 0.0327 1.0
F F40 4 0.0465 0.2897 0.0984 1.0
]
|
[0.202,0.318,0.297,0.279,0.192,0.217,0.394,0.163,0.203,0.235,0.612,0.341,0.462,0.48,0.294,0.179,0.286,0.256,0.195,0.628,1.0,0.956,0.858,0.626,0.433,0.283,0.258,0.238,0.211,0.201,0.185,0.174,0.173,0.172,0.161,0.159,0.156,0.15,0.148,0.147]
|
COD
|
2019636
|
C53H73CoKN6O8
|
data_[K2Co2H146C106N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5981]
_cell_length_b [14.4323]
_cell_length_c [18.4886]
_cell_angle_alpha [99.1054]
_cell_angle_beta [90.8279]
_cell_angle_gamma [109.2433]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCoH73C53(N3O4)2]
_chemical_formula_sum '[K2 Co2 H146 C106 N12 O16]'
_cell_volume [2629.5388]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2091 0.2109 0.2413 1.0
Co Co1 2 0.2018 0.3121 0.7254 1.0
H H2 2 0.0069 0.3876 0.9825 1.0
H H3 2 0.0309 0.3244 0.9074 1.0
H H4 2 0.0412 0.8640 0.1678 1.0
H H5 2 0.0461 0.1038 0.7109 1.0
H H6 2 0.0462 0.2006 0.0515 1.0
H H7 2 0.0464 0.0648 0.8336 1.0
H H8 2 0.0469 0.2987 0.4082 1.0
H H9 2 0.0545 0.9822 0.3488 1.0
H H10 2 0.0563 0.8768 0.5005 1.0
H H11 2 0.0610 0.5813 0.1448 1.0
H H12 2 0.0686 0.6616 0.2886 1.0
H H13 2 0.0701 0.6653 0.6202 1.0
H H14 2 0.0719 0.4897 0.5539 1.0
H H15 2 0.0864 0.9304 0.0623 1.0
H H16 2 0.0913 0.4744 0.3535 1.0
H H17 2 0.1072 0.4856 0.7086 1.0
H H18 2 0.1099 0.6296 0.7824 1.0
H H19 2 0.1185 0.0643 0.9981 1.0
H H20 2 0.1292 0.9829 0.7485 1.0
H H21 2 0.1309 0.3773 0.1239 1.0
H H22 2 0.1400 0.5605 0.0735 1.0
H H23 2 0.1413 0.4675 0.2274 1.0
H H24 2 0.1444 0.0871 0.4936 1.0
H H25 2 0.1459 0.8160 0.7097 1.0
H H26 2 0.1567 0.9965 0.6650 1.0
H H27 2 0.1607 0.8363 0.6269 1.0
H H28 2 0.1608 0.6356 0.5025 1.0
H H29 2 0.1650 0.2320 0.9978 1.0
H H30 2 0.1854 0.8923 0.2790 1.0
H H31 2 0.1942 0.8289 0.8704 0.413
H H32 2 0.1956 0.8691 0.8412 0.388
H H33 2 0.1966 0.3888 0.5661 1.0
H H34 2 0.1982 0.6656 0.9064 1.0
H H35 2 0.2013 0.8537 0.9182 0.199
H H36 2 0.2117 0.9527 0.8852 0.199
H H37 2 0.2179 0.7349 0.1851 1.0
H H38 2 0.2180 0.9851 0.1171 1.0
H H39 2 0.2183 0.4417 0.3697 1.0
H H40 2 0.2279 0.3939 0.0577 1.0
H H41 2 0.2316 0.9849 0.8762 0.388
H H42 2 0.2339 0.9111 0.9440 0.413
H H43 2 0.2456 0.8502 0.9539 0.388
H H44 2 0.2505 0.8397 0.4782 1.0
H H45 2 0.2546 0.7288 0.3684 1.0
H H46 2 0.2565 0.5516 0.2812 1.0
H H47 2 0.2594 0.1205 0.0448 1.0
H H48 2 0.2662 0.0428 0.3682 1.0
H H49 2 0.2712 0.9512 0.2199 1.0
H H50 2 0.2738 0.8115 0.8071 0.199
H H51 2 0.2960 0.5598 0.9470 1.0
H H52 2 0.3052 0.8332 0.1012 1.0
H H53 2 0.3135 0.6770 0.1475 1.0
H H54 2 0.3151 0.1727 0.7897 1.0
H H55 2 0.3188 0.7418 0.0435 1.0
H H56 2 0.3279 0.9674 0.9785 0.388
H H57 2 0.3375 0.5161 0.1554 1.0
H H58 2 0.3440 0.0555 0.5030 1.0
H H59 2 0.3496 0.9607 0.0045 0.199
H H60 2 0.3549 0.9258 0.8011 0.199
H H61 2 0.3699 0.6750 0.6474 1.0
H H62 2 0.3772 0.6821 0.4673 1.0
H H63 2 0.3782 0.7960 0.8880 0.413
H H64 2 0.3832 0.0014 0.3401 1.0
H H65 2 0.3856 0.5437 0.6952 1.0
H H66 2 0.3994 0.4483 0.9730 1.0
H H67 2 0.4010 0.0423 0.9520 0.199
H H68 2 0.4022 0.9304 0.7701 0.413
H H69 2 0.4069 0.3511 0.5468 1.0
H H70 2 0.4122 0.7412 0.7279 1.0
H H71 2 0.4159 0.4378 0.1461 1.0
H H72 2 0.4184 0.8790 0.9614 0.413
H H73 2 0.4195 0.4961 0.3337 1.0
H H74 2 0.4211 0.1756 0.8992 1.0
H H75 2 0.4248 0.8207 0.8971 0.388
H H76 2 0.4318 0.0516 0.1563 0.388
H H77 2 0.4388 0.7994 0.8782 0.199
H H78 2 0.4393 0.2106 0.3969 1.0
H H79 2 0.4429 0.0096 0.0955 0.413
H H80 2 0.4440 0.2477 0.6955 1.0
H H81 2 0.4523 0.1019 0.1593 0.413
H H82 2 0.4538 0.8408 0.6328 1.0
H H83 2 0.4553 0.5999 0.7750 1.0
H H84 2 0.4651 0.9671 0.0995 0.388
H H85 2 0.4697 0.1144 0.1628 0.199
H H86 2 0.4710 0.0417 0.8150 0.413
H H87 2 0.4714 0.3187 0.9929 1.0
H H88 2 0.4879 0.5451 0.2662 1.0
H H89 2 0.4985 0.1414 0.6067 1.0
H H90 2 0.4989 0.0962 0.0327 0.388
C C91 2 0.0074 0.9680 0.2996 1.0
C C92 2 0.0116 0.7050 0.6352 1.0
C C93 2 0.0381 0.6589 0.0629 1.0
C C94 2 0.0463 0.9343 0.1714 1.0
C C95 2 0.0536 0.2073 0.5941 1.0
C C96 2 0.0599 0.8334 0.4568 1.0
C C97 2 0.0653 0.7063 0.3315 1.0
C C98 2 0.0858 0.9732 0.6988 1.0
C C99 2 0.0954 0.8114 0.6630 1.0
C C100 2 0.1144 0.6119 0.1059 1.0
C C101 2 0.1220 0.9765 0.1092 1.0
C C102 2 0.1414 0.2082 0.0448 1.0
C C103 2 0.1452 0.4994 0.7577 1.0
C C104 2 0.1459 0.5854 0.8012 1.0
C C105 2 0.1482 0.4364 0.3318 1.0
C C106 2 0.1605 0.5072 0.5384 1.0
C C107 2 0.1625 0.1108 0.0437 1.0
C C108 2 0.1725 0.1843 0.5911 1.0
C C109 2 0.1743 0.8115 0.4442 1.0
C C110 2 0.1764 0.7455 0.3789 1.0
C C111 2 0.2005 0.6078 0.8744 1.0
C C112 2 0.2055 0.1190 0.5353 1.0
C C113 2 0.2122 0.4788 0.2665 1.0
C C114 2 0.2142 0.5954 0.5081 1.0
C C115 2 0.2184 0.3753 0.1071 1.0
C C116 2 0.2210 0.9584 0.2640 1.0
C C117 2 0.2342 0.4475 0.5457 1.0
C C118 2 0.2363 0.6989 0.1385 1.0
C C119 2 0.2566 0.5448 0.8982 1.0
C C120 2 0.2573 0.4575 0.8516 1.0
C C121 2 0.2607 0.7621 0.0796 1.0
C C122 2 0.2630 0.9110 0.8991 0.199
C C123 2 0.2654 0.8891 0.8963 0.413
C C124 2 0.2670 0.9289 0.8675 0.388
C C125 2 0.3123 0.9091 0.9390 0.388
C C126 2 0.3131 0.3872 0.8689 1.0
C C127 2 0.3162 0.0302 0.3251 1.0
C C128 2 0.3234 0.1008 0.5401 1.0
C C129 2 0.3304 0.4471 0.1599 1.0
C C130 2 0.3315 0.8767 0.8348 0.199
C C131 2 0.3326 0.2300 0.8267 1.0
C C132 2 0.3420 0.6225 0.4869 1.0
C C133 2 0.3683 0.4723 0.5227 1.0
C C134 2 0.3760 0.9705 0.9544 0.199
C C135 2 0.3808 0.2141 0.6549 1.0
C C136 2 0.3820 0.3913 0.9357 1.0
C C137 2 0.3913 0.8665 0.9083 0.413
C C138 2 0.3961 0.2311 0.8917 1.0
C C139 2 0.4147 0.1514 0.6021 1.0
C C140 2 0.4198 0.9721 0.8196 0.413
C C141 2 0.4235 0.5629 0.4938 1.0
C C142 2 0.4243 0.3153 0.9479 1.0
C C143 2 0.4388 0.4810 0.2818 1.0
C C144 2 0.4414 0.8899 0.9223 0.388
C C145 2 0.4446 0.4112 0.5281 1.0
C C146 2 0.4468 0.7202 0.6809 1.0
C C147 2 0.4553 0.8682 0.8695 0.199
C C148 2 0.4726 0.5817 0.7231 1.0
C C149 2 0.4818 0.1905 0.3525 1.0
C C150 2 0.4951 0.9346 0.8691 0.413
C C151 2 0.4974 0.9643 0.8722 0.388
N N152 2 0.0511 0.2731 0.6586 1.0
N N153 2 0.1081 0.9897 0.2446 1.0
N N154 2 0.1959 0.4318 0.7802 1.0
N N155 2 0.2617 0.2322 0.6536 1.0
N N156 2 0.2926 0.3063 0.8114 1.0
N N157 2 0.3112 0.4345 0.2370 1.0
O O158 2 0.0112 0.8697 0.6744 1.0
O O159 2 0.0681 0.3339 0.3080 1.0
O O160 2 0.1066 0.0704 0.1063 1.0
O O161 2 0.1329 0.7474 0.0449 1.0
O O162 2 0.2249 0.2777 0.1043 1.0
O O163 2 0.2948 0.9665 0.8530 0.413
O O164 2 0.3821 0.1214 0.2997 1.0
O O165 2 0.4627 0.3300 0.3066 1.0
O O166 2 0.4863 0.9365 0.9373 0.199
O O167 2 0.3836 0.9536 0.8252 0.388
]
|
[0.247,0.271,0.218,0.216,0.214,0.312,0.101,0.274,0.24,0.32,0.165,0.463,0.213,0.267,0.241,0.189,0.233,0.199,0.218,0.282,1.0,0.662,0.55,0.544,0.518,0.507,0.438,0.356,0.343,0.333,0.326,0.322,0.314,0.294,0.294,0.292,0.289,0.281,0.28,0.274]
|
COD
|
2201144
|
C22H27F2NO5
|
data_[H54C44N2O10F4]
loop_
_atom_type_symbol
_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 [P1]
_cell_length_a [8.2340]
_cell_length_b [8.7827]
_cell_length_c [14.9145]
_cell_angle_alpha [89.2990]
_cell_angle_beta [78.6970]
_cell_angle_gamma [89.9060]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H27C22NO5F2]
_chemical_formula_sum '[H54 C44 N2 O10 F4]'
_cell_volume [1057.5692]
_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 0.0270 0.1970 0.9010 1.0
H H1 1 0.0380 0.3010 0.3950 1.0
H H2 1 0.0924 0.7704 0.4272 1.0
H H3 1 0.0958 0.7411 0.9269 1.0
H H4 1 0.1661 0.0012 0.4807 1.0
H H5 1 0.1718 0.5076 0.9802 1.0
H H6 1 0.1941 0.1704 0.5928 1.0
H H7 1 0.2013 0.3344 0.0926 1.0
H H8 1 0.2345 0.1176 0.9366 1.0
H H9 1 0.2511 0.6486 0.7451 1.0
H H10 1 0.2557 0.3621 0.4339 1.0
H H11 1 0.2649 0.9922 0.1346 1.0
H H12 1 0.2859 0.8229 0.2514 1.0
H H13 1 0.2916 0.5870 0.8397 1.0
H H14 1 0.3168 0.9493 0.3226 1.0
H H15 1 0.3499 0.9987 0.8730 1.0
H H16 1 0.3533 0.4989 0.3751 1.0
H H17 1 0.3535 0.5029 0.5640 1.0
H H18 1 0.3574 0.4078 0.7185 1.0
H H19 1 0.3659 0.1036 0.0578 1.0
H H20 1 0.3774 0.6763 0.5906 1.0
H H21 1 0.3953 0.7831 0.3262 1.0
H H22 1 0.3973 0.1757 0.8677 1.0
H H23 1 0.4140 0.7055 0.7781 1.0
H H24 1 0.4148 0.9273 0.0600 1.0
H H25 1 0.4201 0.3281 0.3599 1.0
H H26 1 0.4456 0.1360 0.2009 1.0
H H27 1 0.5058 0.6003 0.5089 1.0
H H28 1 0.5091 0.4453 0.7669 1.0
H H29 1 0.5627 0.8292 0.1803 1.0
H H30 1 0.5806 0.3145 0.5827 1.0
H H31 1 0.6048 0.9422 0.2557 1.0
H H32 1 0.6110 0.9516 0.4775 1.0
H H33 1 0.6129 0.5543 0.9715 1.0
H H34 1 0.6140 0.6167 0.6455 1.0
H H35 1 0.6201 0.6485 0.0619 1.0
H H36 1 0.6276 0.8688 0.5714 1.0
H H37 1 0.6319 0.1947 0.0627 1.0
H H38 1 0.6925 0.0398 0.5510 1.0
H H39 1 0.6967 0.2729 0.8186 1.0
H H40 1 0.7001 0.4821 0.0491 1.0
H H41 1 0.7073 0.0257 0.0612 1.0
H H42 1 0.7088 0.2202 0.3200 1.0
H H43 1 0.7190 0.4347 0.5360 1.0
H H44 1 0.7261 0.8936 0.7686 1.0
H H45 1 0.7337 0.6225 0.2669 1.0
H H46 1 0.7947 0.3055 0.8991 1.0
H H47 1 0.8026 0.4259 0.8169 1.0
H H48 1 0.8070 0.1913 0.4013 1.0
H H49 1 0.8184 0.0698 0.3212 1.0
H H50 1 0.9099 0.6333 0.6864 1.0
H H51 1 0.9111 0.8666 0.1853 1.0
H H52 1 0.9655 0.5848 0.5300 1.0
H H53 1 0.9707 0.9228 0.0297 1.0
C C54 1 0.0053 0.6523 0.1743 1.0
C C55 1 0.0698 0.7896 0.4910 1.0
C C56 1 0.0740 0.7194 0.9907 1.0
C C57 1 0.0798 0.9613 0.6159 1.0
C C58 1 0.0862 0.5422 0.1151 1.0
C C59 1 0.1124 0.9271 0.5233 1.0
C C60 1 0.1180 0.5799 0.0229 1.0
C C61 1 0.1333 0.1149 0.6482 1.0
C C62 1 0.1413 0.3884 0.1479 1.0
C C63 1 0.2060 0.1266 0.8033 1.0
C C64 1 0.2181 0.3708 0.3021 1.0
C C65 1 0.2536 0.0949 0.7129 1.0
C C66 1 0.2628 0.4056 0.2118 1.0
C C67 1 0.3056 0.1025 0.8765 1.0
C C68 1 0.3208 0.3918 0.3740 1.0
C C69 1 0.3398 0.6188 0.7769 1.0
C C70 1 0.3659 0.8631 0.2858 1.0
C C71 1 0.3743 0.0154 0.0976 1.0
C C72 1 0.4205 0.0418 0.6763 1.0
C C73 1 0.4283 0.4641 0.1737 1.0
C C74 1 0.4350 0.5820 0.5690 1.0
C C75 1 0.4362 0.4884 0.7275 1.0
C C76 1 0.4940 0.0512 0.1600 1.0
C C77 1 0.5194 0.9153 0.2202 1.0
C C78 1 0.5407 0.5300 0.6363 1.0
C C79 1 0.6072 0.9663 0.5429 1.0
C C80 1 0.6091 0.5467 0.0375 1.0
C C81 1 0.6499 0.4010 0.5948 1.0
C C82 1 0.6540 0.1078 0.1015 1.0
C C83 1 0.7972 0.3174 0.8334 1.0
C C84 1 0.8023 0.8634 0.8103 1.0
C C85 1 0.8102 0.1784 0.3358 1.0
C C86 1 0.8112 0.6375 0.3100 1.0
C C87 1 0.8940 0.2748 0.6225 1.0
C C88 1 0.9010 0.2294 0.1250 1.0
C C89 1 0.9455 0.2382 0.7810 1.0
C C90 1 0.9573 0.2605 0.2821 1.0
C C91 1 0.9598 0.7095 0.6442 1.0
C C92 1 0.9637 0.7929 0.1432 1.0
C C93 1 0.9850 0.2140 0.6898 1.0
C C94 1 0.9941 0.6803 0.5517 1.0
C C95 1 0.9945 0.2889 0.1904 1.0
C C96 1 0.9981 0.8493 0.6749 1.0
C C97 1 0.9987 0.8259 0.0514 1.0
N N98 1 0.0523 0.1878 0.8357 1.0
N N99 1 0.0653 0.3085 0.3353 1.0
O O100 1 0.4461 0.0231 0.5853 1.0
O O101 1 0.4531 0.4807 0.0818 1.0
O O102 1 0.5299 0.0194 0.7181 1.0
O O103 1 0.5375 0.4940 0.2149 1.0
O O104 1 0.7558 0.3528 0.6575 1.0
O O105 1 0.7614 0.1551 0.1625 1.0
O O106 1 0.9384 0.2567 0.5403 1.0
O O107 1 0.9447 0.2447 0.0422 1.0
O O108 1 0.9633 0.8806 0.7692 1.0
O O109 1 0.9706 0.6164 0.2685 1.0
F F110 1 0.7747 0.7186 0.8413 1.0
F F111 1 0.7760 0.9463 0.8862 1.0
F F112 1 0.7794 0.5392 0.3815 1.0
F F113 1 0.7921 0.7777 0.3495 1.0
]
|
[0.256,0.255,0.256,0.258,0.545,0.27,0.259,0.272,0.277,0.28,0.404,0.27,0.279,0.361,0.169,0.328,0.302,0.244,0.481,0.228,1.0,0.976,0.871,0.4,0.392,0.379,0.344,0.341,0.291,0.259,0.253,0.246,0.234,0.209,0.209,0.195,0.192,0.188,0.187,0.183]
|
COD
|
2235294
|
C13H16ClF3N2O4S
|
data_[H64C52S4N8Cl4O16F12]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4040]
_cell_length_b [9.4830]
_cell_length_c [11.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C13SN2ClO4F3]
_chemical_formula_sum '[H64 C52 S4 N8 Cl4 O16 F12]'
_cell_volume [1684.5645]
_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 0.0421 0.6326 0.4007 1.0
H H1 4 0.0815 0.5302 0.5973 1.0
H H2 4 0.1091 0.5183 0.3767 1.0
H H3 4 0.1197 0.6759 0.3424 1.0
H H4 4 0.1507 0.6075 0.8935 1.0
H H5 4 0.1624 0.5983 0.6855 1.0
H H6 4 0.1768 0.0367 0.1158 1.0
H H7 4 0.1997 0.6860 0.1319 1.0
H H8 4 0.3018 0.6469 0.5961 1.0
H H9 4 0.3101 0.1352 0.3822 1.0
H H10 4 0.3437 0.5882 0.2288 1.0
H H11 4 0.3575 0.1240 0.2790 1.0
H H12 4 0.3749 0.0092 0.3768 1.0
H H13 4 0.4140 0.1144 0.7362 1.0
H H14 4 0.4298 0.6584 0.3072 1.0
H H15 4 0.4988 0.5427 0.6893 1.0
C C16 4 0.1030 0.6147 0.3983 1.0
C C17 4 0.1041 0.1499 0.4206 1.0
C C18 4 0.1428 0.0371 0.5035 1.0
C C19 4 0.1443 0.5501 0.6126 1.0
C C20 4 0.1603 0.5903 0.9727 1.0
C C21 4 0.1633 0.6421 0.5170 1.0
C C22 4 0.1933 0.7077 0.0495 1.0
C C23 4 0.2599 0.6822 0.5266 1.0
C C24 4 0.2957 0.6873 0.4208 1.0
C C25 4 0.3639 0.1076 0.3604 1.0
C C26 4 0.3662 0.0515 0.9631 1.0
C C27 4 0.3890 0.5794 0.3006 1.0
C C28 4 0.4380 0.0583 0.8047 1.0
S S29 4 0.4530 0.2059 0.4386 1.0
N N30 4 0.3479 0.5737 0.4009 1.0
N N31 4 0.4231 0.1272 0.9092 1.0
Cl Cl32 4 0.1634 0.0932 0.6464 1.0
O O33 4 0.2822 0.7187 0.8499 1.0
O O34 4 0.3400 0.0869 0.0463 1.0
O O35 4 0.4640 0.1833 0.5579 1.0
O O36 4 0.4730 0.6855 0.1111 1.0
F F37 4 0.0338 0.2094 0.4425 1.0
F F38 4 0.0849 0.1070 0.3133 1.0
F F39 4 0.1607 0.2429 0.9218 1.0
]
|
[0.131,0.341,0.325,0.457,0.271,0.313,0.421,0.359,0.372,0.336,0.287,0.318,0.246,0.264,0.443,0.453,0.616,0.296,0.239,0.452,1.0,0.739,0.675,0.523,0.523,0.456,0.405,0.345,0.336,0.313,0.31,0.258,0.218,0.214,0.211,0.209,0.208,0.198,0.194,0.193]
|
COD
|
2015607
|
C7H7I2N
|
data_[H28C28I8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.6194]
_cell_length_b [14.6296]
_cell_length_c [8.1057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H7C7I2N]
_chemical_formula_sum '[H28 C28 I8 N4]'
_cell_volume [903.5324]
_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 0.1049 0.0162 0.3578 1.0
H H1 8 0.2126 0.0221 0.5270 1.0
H H2 8 0.2328 0.1010 0.3915 1.0
H H3 4 0.0000 0.4057 0.7500 1.0
C C4 8 0.1231 0.3888 0.3289 1.0
C C5 8 0.1355 0.4838 0.3306 1.0
C C6 8 0.2159 0.0352 0.4084 1.0
C C7 4 0.0000 0.4706 0.7500 1.0
I I8 8 0.1937 0.1903 0.9634 1.0
N N9 4 0.0000 0.3414 0.2500 1.0
]
|
[0.52,0.293,0.259,0.134,0.762,0.279,0.547,0.773,0.55,0.187,0.612,0.285,0.557,0.976,0.79,0.295,0.54,0.788,0.778,0.3,1.0,0.711,0.708,0.642,0.597,0.589,0.581,0.568,0.555,0.489,0.488,0.484,0.467,0.37,0.359,0.356,0.348,0.347,0.345,0.331]
|
COD
|
2211480
|
C14H11ClO2
|
data_[H44C56Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.0635]
_cell_length_b [14.8940]
_cell_length_c [19.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C14ClO2]
_chemical_formula_sum '[H44 C56 Cl4 O8]'
_cell_volume [1193.1867]
_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 0.0709 0.0359 0.7118 1.0
H H1 4 0.0910 0.7616 0.5406 1.0
H H2 4 0.1174 0.6925 0.0238 1.0
H H3 4 0.1382 0.0397 0.9985 1.0
H H4 4 0.1382 0.6863 0.2133 1.0
H H5 4 0.1899 0.3526 0.8853 1.0
H H6 4 0.1966 0.6992 0.9088 1.0
H H7 4 0.2059 0.5788 0.6881 1.0
H H8 4 0.2102 0.3745 0.0781 1.0
H H9 4 0.2110 0.0308 0.1139 1.0
H H10 4 0.2329 0.4159 0.3021 1.0
C C11 4 0.0320 0.5868 0.8104 1.0
C C12 4 0.0346 0.0843 0.6155 1.0
C C13 4 0.0363 0.6472 0.9960 1.0
C C14 4 0.0393 0.1896 0.7820 1.0
C C15 4 0.0579 0.7437 0.5853 1.0
C C16 4 0.0830 0.6508 0.9273 1.0
C C17 4 0.1086 0.2978 0.8702 1.0
C C18 4 0.1272 0.6343 0.6737 1.0
C C19 4 0.1315 0.0759 0.4767 1.0
C C20 4 0.1584 0.2729 0.8038 1.0
C C21 4 0.1685 0.6669 0.2577 1.0
C C22 4 0.1752 0.6624 0.6080 1.0
C C23 4 0.2039 0.0142 0.5863 1.0
C C24 4 0.2494 0.9911 0.0173 1.0
Cl Cl25 4 0.1927 0.0714 0.3898 1.0
O O26 4 0.0618 0.5942 0.2727 1.0
O O27 4 0.1006 0.1691 0.7158 1.0
]
|
[0.277,0.205,0.315,0.511,0.248,0.282,0.282,0.294,0.294,0.271,0.271,0.257,0.257,0.265,0.164,0.166,0.301,0.309,0.416,0.416,1.0,0.651,0.429,0.277,0.267,0.248,0.242,0.228,0.222,0.167,0.167,0.162,0.162,0.16,0.156,0.151,0.137,0.13,0.118,0.112]
|
COD
|
2200478
|
C7H7IO3
|
data_[H28C28I4O12]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9896]
_cell_length_b [15.5307]
_cell_length_c [8.8471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7IO3]
_chemical_formula_sum '[H28 C28 I4 O12]'
_cell_volume [787.2973]
_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 0.1075 0.2290 0.3415 1.0
H H1 4 0.1500 0.0771 0.5728 1.0
H H2 4 0.1788 0.5369 0.7985 1.0
H H3 4 0.2275 0.0217 0.8534 1.0
H H4 4 0.2674 0.7090 0.7563 1.0
H H5 4 0.3876 0.1737 0.9956 1.0
H H6 4 0.4361 0.0706 0.8230 1.0
C C7 4 0.0852 0.1224 0.0257 1.0
C C8 4 0.0983 0.2124 0.8093 1.0
C C9 4 0.1197 0.1048 0.6606 1.0
C C10 4 0.1340 0.5979 0.8347 1.0
C C11 4 0.1421 0.6700 0.7160 1.0
C C12 4 0.2448 0.1497 0.9326 1.0
C C13 4 0.2780 0.0753 0.8230 1.0
I I14 4 0.3795 0.6200 0.0635 1.0
O O15 4 0.1268 0.0923 0.1547 1.0
O O16 4 0.1408 0.6338 0.5650 1.0
O O17 4 0.1560 0.1964 0.6664 1.0
]
|
[0.474,0.302,0.254,0.438,0.132,0.214,0.364,0.368,0.545,0.573,0.358,0.218,0.243,0.617,0.313,0.851,0.621,0.723,0.399,0.424,1.0,0.696,0.594,0.573,0.543,0.488,0.387,0.351,0.335,0.267,0.255,0.246,0.241,0.234,0.232,0.227,0.213,0.211,0.205,0.204]
|
COD
|
2017008
|
C12H20N2O8Se
|
data_[H160C96Se8N16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [37.6320]
_cell_length_b [6.5200]
_cell_length_c [14.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H20C12Se(NO4)2]
_chemical_formula_sum '[H160 C96 Se8 N16 O64]'
_cell_volume [3331.0512]
_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 0.0151 0.2881 0.3650 1.0
H H1 8 0.0285 0.0629 0.6044 1.0
H H2 8 0.0325 0.1082 0.8963 1.0
H H3 8 0.0458 0.3313 0.1367 1.0
H H4 8 0.0722 0.4304 0.3713 1.0
H H5 8 0.0776 0.3496 0.8672 1.0
H H6 8 0.0818 0.2297 0.5965 1.0
H H7 8 0.0834 0.4488 0.9613 1.0
H H8 8 0.1149 0.0550 0.1272 1.0
H H9 8 0.1164 0.0120 0.5490 1.0
H H10 8 0.1402 0.3570 0.7641 1.0
H H11 8 0.1484 0.4270 0.2569 1.0
H H12 8 0.1501 0.4307 0.6809 1.0
H H13 8 0.1533 0.3660 0.5151 1.0
H H14 8 0.1626 0.4570 0.0421 1.0
H H15 8 0.1835 0.1140 0.0149 1.0
H H16 8 0.1945 0.1186 0.7516 1.0
H H17 8 0.2053 0.3167 0.3656 1.0
H H18 8 0.2314 0.1204 0.5490 1.0
H H19 8 0.2423 0.4446 0.1633 1.0
C C20 8 0.0065 0.4182 0.3730 1.0
C C21 8 0.0169 0.2210 0.8918 1.0
C C22 8 0.0194 0.1941 0.6085 1.0
C C23 8 0.0298 0.4437 0.1277 1.0
C C24 8 0.0300 0.4156 0.8855 1.0
C C25 8 0.0423 0.3626 0.6150 1.0
Se Se26 8 0.1192 0.0539 0.3440 1.0
C C27 8 0.1941 0.4076 0.7999 1.0
C C28 8 0.2095 0.2198 0.7916 1.0
C C29 8 0.2159 0.4428 0.3596 1.0
C C30 8 0.2308 0.1676 0.0974 1.0
C C31 8 0.2463 0.0193 0.5891 1.0
C C32 8 0.2472 0.1817 0.8426 1.0
N N33 8 0.0697 0.4492 0.8975 1.0
N N34 8 0.1543 0.4458 0.7451 1.0
O O35 8 0.0774 0.3495 0.6059 1.0
O O36 8 0.0798 0.1614 0.3372 1.0
O O37 8 0.1004 0.0306 0.0716 1.0
O O38 8 0.1134 0.1916 0.8262 1.0
O O39 8 0.1360 0.1504 0.2634 1.0
O O40 8 0.1474 0.4567 0.5461 1.0
O O41 8 0.1503 0.0919 0.4538 1.0
O O42 8 0.1938 0.2128 0.0483 1.0
]
|
[0.416,0.223,0.808,0.497,0.83,0.348,0.686,0.48,0.605,0.47,0.275,0.52,0.481,0.667,0.799,0.172,0.48,0.309,0.145,0.644,1.0,0.504,0.351,0.322,0.303,0.258,0.237,0.212,0.196,0.187,0.181,0.163,0.161,0.16,0.151,0.15,0.145,0.142,0.138,0.135]
|
COD
|
2239462
|
C21H20N2O2S
|
data_[H80C84S4N8O8]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [15.0610]
_cell_length_b [21.9920]
_cell_length_c [5.4370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H20C21S(NO)2]
_chemical_formula_sum '[H80 C84 S4 N8 O8]'
_cell_volume [1800.8514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0128 0.4524 0.0938 1.0
H H1 4 0.0188 0.7098 0.1041 1.0
H H2 4 0.0219 0.8276 0.3150 1.0
H H3 4 0.0268 0.9668 0.8245 1.0
H H4 4 0.0374 0.0813 0.6600 1.0
H H5 4 0.0720 0.6283 0.4580 1.0
H H6 4 0.0722 0.3640 0.4558 1.0
H H7 4 0.0894 0.1945 0.2308 1.0
H H8 4 0.0941 0.2746 0.9484 1.0
H H9 4 0.0946 0.6633 0.0173 1.0
H H10 4 0.1136 0.7433 0.4327 1.0
H H11 4 0.1192 0.5257 0.0049 1.0
H H12 4 0.1327 0.0727 0.2335 1.0
H H13 4 0.1468 0.0005 0.2312 1.0
H H14 4 0.1496 0.9255 0.6271 1.0
H H15 4 0.1804 0.4371 0.3717 1.0
H H16 4 0.1894 0.0407 0.4463 1.0
H H17 4 0.1898 0.6984 0.3354 1.0
H H18 4 0.1950 0.1869 0.5473 1.0
H H19 4 0.2033 0.3490 0.9761 1.0
C C20 4 0.0132 0.9011 0.0840 1.0
C C21 4 0.0289 0.4014 0.7799 1.0
C C22 4 0.0456 0.4498 0.9450 1.0
C C23 4 0.0477 0.8471 0.1764 1.0
C C24 4 0.0514 0.9297 0.8825 1.0
C C25 4 0.0687 0.6842 0.1617 1.0
C C26 4 0.0809 0.3969 0.5661 1.0
C C27 4 0.1089 0.4932 0.8933 1.0
C C28 4 0.1214 0.8228 0.0581 1.0
C C29 4 0.1243 0.9054 0.7651 1.0
C C30 4 0.1347 0.2244 0.2447 1.0
C C31 4 0.1373 0.2724 0.0753 1.0
C C32 4 0.1389 0.7239 0.2840 1.0
C C33 4 0.1450 0.4404 0.5158 1.0
C C34 4 0.1576 0.4891 0.6759 1.0
C C35 4 0.1607 0.8508 0.8521 1.0
C C36 4 0.1744 0.0397 0.2710 1.0
C C37 4 0.1969 0.2194 0.4324 1.0
C C38 4 0.2018 0.3165 0.0914 1.0
C C39 4 0.2347 0.8132 0.7787 1.0
C C40 4 0.2379 0.7643 0.9447 1.0
S S41 4 0.2285 0.5489 0.5951 1.0
N N42 4 0.0364 0.6395 0.3373 1.0
N N43 4 0.1691 0.7705 0.1140 1.0
O O44 4 0.1869 0.6050 0.6746 1.0
O O45 4 0.2480 0.0433 0.8387 1.0
]
|
[0.42,0.375,0.801,0.42,0.801,0.228,0.499,0.937,0.937,0.627,0.627,0.272,0.599,0.599,0.272,0.571,0.935,0.571,0.783,0.783,1.0,0.961,0.834,0.799,0.759,0.744,0.69,0.684,0.683,0.644,0.637,0.508,0.505,0.497,0.481,0.461,0.429,0.425,0.424,0.419]
|
COD
|
2219769
|
C6H7ClN6
|
data_[H56C48N48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0430]
_cell_length_b [13.2380]
_cell_length_c [9.5766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C6N6Cl]
_chemical_formula_sum '[H56 C48 N48 Cl8]'
_cell_volume [1679.7364]
_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 0.0211 0.1017 0.6957 1.0
H H1 4 0.0496 0.6222 0.1975 1.0
H H2 4 0.0869 0.5396 0.7002 1.0
H H3 4 0.1409 0.1728 0.6246 1.0
H H4 4 0.1622 0.6915 0.0996 1.0
H H5 4 0.1957 0.5510 0.5681 1.0
H H6 4 0.2274 0.6515 0.5292 1.0
H H7 4 0.2753 0.1146 0.4708 1.0
H H8 4 0.3169 0.2143 0.4477 1.0
H H9 4 0.3343 0.5426 0.8914 1.0
H H10 4 0.3600 0.5892 0.3818 1.0
H H11 4 0.4361 0.2245 0.3338 1.0
H H12 4 0.4413 0.6136 0.7840 1.0
H H13 4 0.4537 0.6610 0.2646 1.0
C C14 4 0.0004 0.2459 0.7397 1.0
C C15 4 0.0141 0.6440 0.7611 1.0
C C16 4 0.0574 0.6920 0.1977 1.0
C C17 4 0.0726 0.2105 0.1769 1.0
C C18 4 0.1238 0.7331 0.1382 1.0
C C19 4 0.1343 0.6607 0.6350 1.0
C C20 4 0.3750 0.1040 0.3764 1.0
C C21 4 0.3768 0.5017 0.8594 1.0
C C22 4 0.4227 0.0270 0.8184 1.0
C C23 4 0.4410 0.5439 0.7961 1.0
C C24 4 0.4924 0.5171 0.2516 1.0
C C25 4 0.4964 0.6191 0.2344 1.0
N N26 4 0.0797 0.6042 0.6989 1.0
N N27 4 0.0870 0.1136 0.1599 1.0
N N28 4 0.1359 0.2376 0.6252 1.0
N N29 4 0.1605 0.1083 0.0959 1.0
N N30 4 0.1901 0.1977 0.0747 1.0
N N31 4 0.1926 0.6158 0.5698 1.0
N N32 4 0.3105 0.0404 0.9305 1.0
N N33 4 0.3154 0.1497 0.4389 1.0
N N34 4 0.3372 0.1295 0.9030 1.0
N N35 4 0.3635 0.5244 0.3779 1.0
N N36 4 0.4073 0.1242 0.8332 1.0
N N37 4 0.4379 0.1599 0.3265 1.0
Cl Cl38 4 0.1581 0.0212 0.5471 1.0
Cl Cl39 4 0.3439 0.7438 0.4443 1.0
]
|
[0.626,0.443,0.22,0.259,0.438,0.617,0.249,0.684,0.758,0.545,0.406,0.699,0.184,0.307,0.789,0.526,0.564,0.446,0.429,0.72,1.0,0.572,0.431,0.416,0.366,0.332,0.252,0.231,0.224,0.222,0.217,0.205,0.202,0.198,0.197,0.195,0.192,0.187,0.175,0.172]
|
COD
|
2221555
|
C10H8HgN4S4
|
data_[Hg4H32C40S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.3764]
_cell_length_b [12.0534]
_cell_length_c [7.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH8C10(SN)4]
_chemical_formula_sum '[Hg4 H32 C40 S16 N16]'
_cell_volume [1453.1049]
_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 0.2728 0.5789 0.7490 1.0
H H1 4 0.0001 0.0716 0.7020 1.0
H H2 4 0.0626 0.6301 0.6910 1.0
H H3 4 0.0831 0.6090 0.9186 1.0
H H4 4 0.1121 0.1949 0.6834 1.0
H H5 4 0.2549 0.1364 0.6912 1.0
H H6 4 0.4274 0.0100 0.0719 1.0
H H7 4 0.4730 0.0579 0.2729 1.0
H H8 4 0.4807 0.1185 0.0755 1.0
C C9 4 0.0558 0.5793 0.7950 1.0
C C10 4 0.0890 0.0314 0.2608 1.0
C C11 4 0.1123 0.2273 0.2042 1.0
C C12 4 0.1696 0.5709 0.3354 1.0
C C13 4 0.1758 0.1605 0.2151 1.0
C C14 4 0.2545 0.1918 0.1921 1.0
C C15 4 0.2837 0.2028 0.6837 1.0
C C16 4 0.3765 0.1486 0.1592 1.0
C C17 4 0.3879 0.7054 0.0890 1.0
C C18 4 0.4453 0.0777 0.1435 1.0
S S19 4 0.0325 0.1506 0.2337 1.0
S S20 4 0.2077 0.6804 0.4688 1.0
S S21 4 0.3455 0.5801 0.0752 1.0
S S22 4 0.3798 0.2087 0.6577 1.0
N N23 4 0.1421 0.0014 0.7409 1.0
N N24 4 0.1617 0.0496 0.2495 1.0
N N25 4 0.3080 0.1095 0.1768 1.0
N N26 4 0.4178 0.7092 0.6095 1.0
]
|
[0.115,0.328,0.284,0.285,0.164,0.745,0.257,0.326,0.699,0.536,0.182,0.318,0.748,0.609,0.218,0.433,0.603,0.436,0.677,0.399,1.0,0.821,0.608,0.554,0.514,0.502,0.486,0.466,0.445,0.433,0.418,0.404,0.403,0.402,0.401,0.387,0.386,0.382,0.38,0.362]
|
COD
|
2201647
|
C14H15N3O11
|
data_[H60C56N12O44]
loop_
_atom_type_symbol
_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 [7.0077]
_cell_length_b [8.5126]
_cell_length_c [29.0065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C14N3O11]
_chemical_formula_sum '[H60 C56 N12 O44]'
_cell_volume [1698.6564]
_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 0.0288 0.6940 0.6658 1.0
H H1 4 0.0759 0.1700 0.3499 1.0
H H2 4 0.0952 0.1860 0.9202 1.0
H H3 4 0.1260 0.0345 0.1190 1.0
H H4 4 0.1261 0.1067 0.0426 1.0
H H5 4 0.1772 0.1950 0.4912 1.0
H H6 4 0.2040 0.2122 0.1796 1.0
H H7 4 0.2298 0.0850 0.9518 1.0
H H8 4 0.2576 0.5490 0.9076 1.0
H H9 4 0.2741 0.6649 0.2532 1.0
H H10 4 0.2820 0.0333 0.6637 1.0
H H11 4 0.3030 0.6120 0.0180 1.0
H H12 4 0.3360 0.6657 0.1122 1.0
H H13 4 0.3776 0.6590 0.5116 1.0
H H14 4 0.4091 0.0138 0.8835 1.0
C C15 4 0.1577 0.1800 0.0667 1.0
C C16 4 0.1579 0.1371 0.1125 1.0
C C17 4 0.2044 0.2432 0.1489 1.0
C C18 4 0.2046 0.1670 0.5564 1.0
C C19 4 0.2417 0.6805 0.8038 1.0
C C20 4 0.2511 0.1053 0.6393 1.0
C C21 4 0.2528 0.0579 0.5930 1.0
C C22 4 0.2621 0.6568 0.8527 1.0
C C23 4 0.2866 0.6778 0.2855 1.0
C C24 4 0.3087 0.6016 0.0858 1.0
C C25 4 0.3218 0.7119 0.3823 1.0
C C26 4 0.3355 0.7292 0.4340 1.0
C C27 4 0.3500 0.5558 0.3156 1.0
C C28 4 0.3673 0.5707 0.3639 1.0
N N29 4 0.1710 0.5560 0.7703 1.0
N N30 4 0.3244 0.6633 0.0466 1.0
N N31 4 0.4023 0.0926 0.7960 1.0
O O32 4 0.0106 0.2406 0.8581 1.0
O O33 4 0.1109 0.0653 0.2836 1.0
O O34 4 0.1354 0.1625 0.9503 1.0
O O35 4 0.1709 0.5782 0.7289 1.0
O O36 4 0.2089 0.1166 0.5126 1.0
O O37 4 0.2301 0.5205 0.8712 1.0
O O38 4 0.3064 0.6341 0.9494 1.0
O O39 4 0.3657 0.1095 0.7535 1.0
O O40 4 0.3727 0.6124 0.4602 1.0
O O41 4 0.3824 0.6839 0.5462 1.0
O O42 4 0.4825 0.1932 0.8227 1.0
]
|
[0.288,0.306,0.488,0.349,0.217,0.309,0.421,0.225,0.451,0.179,0.536,0.481,0.472,0.488,0.233,0.288,0.493,0.457,0.134,0.598,1.0,0.922,0.507,0.332,0.309,0.283,0.275,0.2,0.189,0.183,0.169,0.168,0.164,0.151,0.141,0.14,0.133,0.133,0.131,0.13]
|
COD
|
2219690
|
C18H18Br2N2
|
data_[H36C36Br4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2612]
_cell_length_b [9.5213]
_cell_length_c [8.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C9BrN]
_chemical_formula_sum '[H36 C36 Br4 N4]'
_cell_volume [872.5602]
_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 0.0920 0.5760 0.1110 1.0
H H1 4 0.1034 0.1640 0.6720 1.0
H H2 4 0.1110 0.5500 0.9470 1.0
H H3 4 0.1130 0.2000 0.4840 1.0
H H4 4 0.2760 0.1700 0.8410 1.0
H H5 4 0.3210 0.7270 0.4140 1.0
H H6 4 0.3220 0.0400 0.2910 1.0
H H7 4 0.4620 0.2400 0.0140 1.0
H H8 4 0.4700 0.5150 0.1300 1.0
C C9 4 0.0672 0.5093 0.0273 1.0
C C10 4 0.1305 0.1293 0.5806 1.0
C C11 4 0.3067 0.5918 0.6038 1.0
C C12 4 0.3150 0.1362 0.7606 1.0
C C13 4 0.3656 0.5190 0.7404 1.0
C C14 4 0.3686 0.6745 0.5085 1.0
C C15 4 0.4455 0.1171 0.8101 1.0
C C16 4 0.4900 0.5320 0.7818 1.0
C C17 4 0.4927 0.6861 0.5522 1.0
Br Br18 4 0.1366 0.5770 0.5463 1.0
N N19 4 0.2607 0.1086 0.6162 1.0
]
|
[0.197,0.249,0.287,0.225,0.207,0.628,0.691,0.398,0.177,0.469,0.494,0.438,0.264,0.321,0.398,0.56,0.367,0.392,0.542,0.837,1.0,0.54,0.493,0.395,0.361,0.357,0.355,0.345,0.341,0.34,0.331,0.301,0.296,0.288,0.273,0.271,0.25,0.25,0.25,0.246]
|
COD
|
2214273
|
C48H32CdCu2I6N8
|
data_[Cd4Cu8H128C192I24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0726]
_cell_length_b [15.4727]
_cell_length_c [15.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdCu2H32C48(I3N4)2]
_chemical_formula_sum '[Cd4 Cu8 H128 C192 I24 N32]'
_cell_volume [5082.5877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.1767 0.2500 1.0
Cu Cu1 8 0.2147 0.4500 0.7664 1.0
H H2 8 0.0010 0.4991 0.1272 1.0
H H3 8 0.0066 0.3837 0.5371 1.0
H H4 8 0.0400 0.1543 0.6812 1.0
H H5 8 0.0491 0.0327 0.5699 1.0
H H6 8 0.0706 0.2524 0.4853 1.0
H H7 8 0.0820 0.2263 0.7940 1.0
H H8 8 0.0834 0.4710 0.2242 1.0
H H9 8 0.1060 0.0833 0.0203 1.0
H H10 8 0.1575 0.1698 0.4982 1.0
H H11 8 0.1609 0.3224 0.3233 1.0
H H12 8 0.1738 0.2457 0.9029 1.0
H H13 8 0.1774 0.1994 0.2425 1.0
H H14 8 0.1826 0.4227 0.1063 1.0
H H15 8 0.2019 0.1191 0.0851 1.0
H H16 8 0.2297 0.3033 0.0444 1.0
H H17 8 0.2354 0.3632 0.4257 1.0
C C18 8 0.0363 0.4648 0.6293 1.0
C C19 8 0.0396 0.3953 0.5756 1.0
C C20 8 0.0789 0.1366 0.7041 1.0
C C21 8 0.0863 0.4817 0.6877 1.0
C C22 8 0.0874 0.0174 0.5962 1.0
C C23 8 0.0934 0.3415 0.5789 1.0
C C24 8 0.1018 0.2668 0.5258 1.0
C C25 8 0.1040 0.1795 0.7716 1.0
C C26 8 0.1108 0.0643 0.6666 1.0
C C27 8 0.1213 0.0511 0.0665 1.0
C C28 8 0.1415 0.3625 0.6388 1.0
C C29 8 0.1535 0.2178 0.5336 1.0
C C30 8 0.1638 0.1550 0.8098 1.0
C C31 8 0.1696 0.0381 0.7029 1.0
C C32 8 0.1792 0.0724 0.1061 1.0
C C33 8 0.1931 0.1978 0.8785 1.0
C C34 8 0.1960 0.0840 0.7747 1.0
C C35 8 0.1968 0.3102 0.6472 1.0
C C36 8 0.1975 0.2896 0.3321 1.0
C C37 8 0.2033 0.2365 0.5946 1.0
C C38 8 0.2079 0.2152 0.2834 1.0
C C39 8 0.2212 0.4031 0.1284 1.0
C C40 8 0.2417 0.3138 0.3929 1.0
C C41 8 0.2496 0.3312 0.0903 1.0
I I42 8 0.0648 0.2812 0.1336 1.0
I I43 8 0.0760 0.0748 0.3558 1.0
I I44 8 0.1487 0.4588 0.9079 1.0
N N45 8 0.1375 0.4319 0.6921 1.0
N N46 8 0.2029 0.0289 0.1721 1.0
N N47 8 0.2410 0.3338 0.7073 1.0
N N48 8 0.2472 0.4442 0.1945 1.0
]
|
[0.444,0.433,0.712,0.224,0.633,0.404,0.342,0.403,0.515,0.253,0.324,0.658,0.338,0.392,0.669,0.37,0.609,0.554,0.3,0.48,1.0,0.831,0.786,0.641,0.587,0.574,0.533,0.53,0.52,0.519,0.481,0.46,0.451,0.411,0.405,0.398,0.397,0.393,0.386,0.386]
|
COD
|
2012666
|
C24H46LiN4PSi2
|
data_[Li4Si8P4H184C96N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8980]
_cell_length_b [19.3848]
_cell_length_c [17.5894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiSi2PH46(C6N)4]
_chemical_formula_sum '[Li4 Si8 P4 H184 C96 N16]'
_cell_volume [3031.4760]
_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
[
Li Li0 4 0.0000 0.1942 0.7500 1.0
Si Si1 8 0.2180 0.1260 0.8793 1.0
P P2 4 0.0000 0.0642 0.7500 1.0
H H3 8 0.0076 0.3970 0.9248 1.0
H H4 8 0.0082 0.9885 0.4065 1.0
H H5 8 0.0289 0.0574 0.3579 1.0
H H6 8 0.0514 0.1249 0.9824 1.0
H H7 8 0.0605 0.2013 0.9483 1.0
H H8 8 0.0778 0.2956 0.1005 1.0
H H9 8 0.0796 0.3256 0.8271 1.0
H H10 8 0.0808 0.3230 0.1863 1.0
H H11 8 0.1007 0.4345 0.0423 1.0
H H12 8 0.1059 0.4666 0.1262 1.0
H H13 8 0.1170 0.0478 0.0929 1.0
H H14 8 0.1209 0.2085 0.4301 1.0
H H15 8 0.1408 0.0796 0.2565 1.0
H H16 8 0.1892 0.0971 0.6333 1.0
H H17 8 0.1934 0.1728 0.0038 1.0
H H18 8 0.1936 0.4650 0.3739 1.0
H H19 8 0.1960 0.2643 0.1622 1.0
H H20 8 0.1962 0.4209 0.2971 1.0
H H21 8 0.2015 0.2769 0.3324 1.0
H H22 8 0.2139 0.4326 0.7926 1.0
H H23 8 0.2246 0.3788 0.5218 1.0
H H24 8 0.2338 0.4859 0.0684 1.0
H H25 8 0.2364 0.4767 0.7169 1.0
C C26 8 0.0152 0.3182 0.6513 1.0
C C27 8 0.0443 0.0240 0.1241 1.0
C C28 8 0.0570 0.3610 0.5932 1.0
C C29 8 0.1190 0.8397 0.4635 1.0
C C30 8 0.1270 0.0098 0.6923 1.0
C C31 8 0.1425 0.3061 0.1454 1.0
C C32 8 0.1668 0.4492 0.0852 1.0
C C33 8 0.1932 0.3505 0.5623 1.0
C C34 8 0.2120 0.0450 0.2390 1.0
C C35 8 0.2168 0.2007 0.4098 1.0
C C36 8 0.2343 0.2587 0.6483 1.0
C C37 8 0.2419 0.0597 0.6608 1.0
N N38 8 0.0993 0.8882 0.3048 1.0
N N39 8 0.1009 0.2671 0.6786 1.0
]
|
[0.299,0.51,0.224,0.222,0.485,0.252,0.664,0.601,0.572,0.623,0.265,0.112,0.395,0.422,0.624,0.585,0.573,0.381,0.327,0.679,1.0,0.726,0.689,0.615,0.565,0.481,0.424,0.348,0.338,0.338,0.335,0.307,0.307,0.292,0.287,0.267,0.261,0.226,0.225,0.216]
|
COD
|
2238318
|
C15H21ClN2OS
|
data_[H42C30S2N4Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2640]
_cell_length_b [10.0560]
_cell_length_c [11.9350]
_cell_angle_alpha [97.7480]
_cell_angle_beta [98.1000]
_cell_angle_gamma [103.7200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C15SN2ClO]
_chemical_formula_sum '[H42 C30 S2 N4 Cl2 O2]'
_cell_volume [825.5606]
_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 0.0164 0.1897 0.6055 0.54
H H1 2 0.0249 0.6407 0.9434 1.0
H H2 2 0.0756 0.9708 0.4128 0.54
H H3 2 0.1141 0.8968 0.5853 0.54
H H4 2 0.1402 0.8344 0.2478 0.54
H H5 2 0.2200 0.7893 0.5360 0.54
H H6 2 0.2217 0.2713 0.8688 1.0
H H7 2 0.2428 0.4307 0.8726 1.0
H H8 2 0.2441 0.4174 0.4604 1.0
H H9 2 0.2591 0.1911 0.1010 1.0
H H10 2 0.2709 0.6665 0.3194 1.0
H H11 2 0.3138 0.9487 0.3212 0.54
H H12 2 0.3176 0.9491 0.5529 0.54
H H13 2 0.3464 0.3413 0.7122 1.0
H H14 2 0.3938 0.3804 0.9520 1.0
H H15 2 0.4181 0.8790 0.0578 1.0
H H16 2 0.4495 0.7845 0.3853 1.0
H H17 2 0.4642 0.1644 0.7853 1.0
H H18 2 0.4831 0.5478 0.2056 1.0
H H19 2 0.4911 0.3205 0.4329 1.0
H H20 2 0.4966 0.7921 0.7453 1.0
H H21 2 0.0231 0.1615 0.5967 0.46
H H22 2 0.0991 0.7324 0.4382 0.46
H H23 2 0.1449 0.8468 0.2473 0.46
H H24 2 0.2142 0.9492 0.5737 0.46
H H25 2 0.2567 0.0259 0.4705 0.46
H H26 2 0.3081 0.9534 0.3400 0.46
H H27 2 0.3751 0.9218 0.5057 0.46
C C28 2 0.1014 0.3608 0.2968 1.0
C C29 2 0.1040 0.8234 0.4181 0.46
C C30 2 0.1050 0.8820 0.4141 0.54
C C31 2 0.1079 0.2961 0.1892 1.0
C C32 2 0.1916 0.8164 0.9407 1.0
C C33 2 0.1970 0.8790 0.5325 0.54
C C34 2 0.2284 0.8584 0.3208 1.0
C C35 2 0.2470 0.3713 0.3879 1.0
C C36 2 0.2510 0.9410 0.4990 0.46
C C37 2 0.2560 0.2374 0.1733 1.0
C C38 2 0.3017 0.7097 0.1054 1.0
C C39 2 0.3117 0.3607 0.8781 1.0
C C40 2 0.3511 0.7576 0.3165 1.0
C C41 2 0.3938 0.3140 0.3712 1.0
C C42 2 0.4017 0.2468 0.2651 1.0
C C43 2 0.4311 0.3601 0.7862 1.0
C C44 2 0.4490 0.7445 0.2141 1.0
S S45 2 0.2373 0.9543 0.8774 1.0
N N46 2 0.0376 0.7093 0.9066 1.0
N N47 2 0.3169 0.8104 0.0374 1.0
Cl Cl48 2 0.0875 0.5689 0.6815 1.0
O O49 2 0.1744 0.6032 0.0822 1.0
]
|
[0.273,0.242,0.279,0.222,0.291,0.39,0.289,0.276,0.31,0.489,0.282,0.377,0.493,0.282,0.205,0.151,0.24,0.328,0.45,0.195,1.0,0.913,0.592,0.517,0.499,0.41,0.358,0.349,0.294,0.281,0.266,0.257,0.237,0.235,0.23,0.216,0.212,0.204,0.202,0.2]
|
COD
|
2218843
|
C26H28N2O3
|
data_[H224C208N16O24]
loop_
_atom_type_symbol
_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 [10.2472]
_cell_length_b [11.2723]
_cell_length_c [38.4188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H28C26N2O3]
_chemical_formula_sum '[H224 C208 N16 O24]'
_cell_volume [4437.7369]
_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 0.0021 0.0801 0.3333 1.0
H H1 8 0.0074 0.6218 0.0964 1.0
H H2 8 0.0100 0.2172 0.9936 1.0
H H3 8 0.0206 0.6897 0.3026 1.0
H H4 8 0.0270 0.6960 0.5698 1.0
H H5 8 0.0292 0.0937 0.0415 1.0
H H6 8 0.0342 0.6129 0.6490 1.0
H H7 8 0.0592 0.0362 0.9054 1.0
H H8 8 0.0805 0.2220 0.2861 1.0
H H9 8 0.0817 0.7447 0.8357 1.0
H H10 8 0.0904 0.1518 0.1445 1.0
H H11 8 0.0925 0.0540 0.7625 1.0
H H12 8 0.1057 0.0563 0.5665 1.0
H H13 8 0.1094 0.5041 0.8507 1.0
H H14 8 0.1114 0.6961 0.7974 1.0
H H15 8 0.1290 0.0312 0.5045 1.0
H H16 8 0.1403 0.1700 0.4477 1.0
H H17 8 0.1426 0.7136 0.4283 1.0
H H18 8 0.1434 0.5911 0.2220 1.0
H H19 8 0.1455 0.2463 0.3525 1.0
H H20 8 0.1515 0.5893 0.9555 1.0
H H21 8 0.1616 0.1671 0.5452 1.0
H H22 8 0.1887 0.1564 0.5861 1.0
H H23 8 0.1961 0.2300 0.2341 1.0
H H24 8 0.2000 0.6844 0.9034 1.0
H H25 8 0.2028 0.0608 0.8155 1.0
H H26 8 0.2182 0.5571 0.6801 1.0
H H27 8 0.2226 0.5978 0.1136 1.0
C C28 8 0.0128 0.1965 0.3906 1.0
C C29 8 0.0455 0.7332 0.8124 1.0
C C30 8 0.0834 0.1662 0.9955 1.0
C C31 8 0.0951 0.0933 0.0242 1.0
C C32 8 0.0957 0.0740 0.3395 1.0
C C33 8 0.1088 0.7353 0.1285 1.0
C C34 8 0.1100 0.6613 0.6482 1.0
C C35 8 0.1286 0.1719 0.3659 1.0
C C36 8 0.1473 0.1655 0.2816 1.0
C C37 8 0.1588 0.5025 0.2674 1.0
C C38 8 0.1613 0.2494 0.9384 1.0
C C39 8 0.1667 0.1996 0.1457 1.0
C C40 8 0.1683 0.1980 0.6657 1.0
C C41 8 0.1756 0.0789 0.3063 1.0
C C42 8 0.1775 0.1663 0.9692 1.0
C C43 8 0.1788 0.1119 0.5643 1.0
C C44 8 0.1888 0.5882 0.2435 1.0
C C45 8 0.2021 0.0199 0.0278 1.0
C C46 8 0.2031 0.5188 0.0022 1.0
C C47 8 0.2156 0.1699 0.2506 1.0
C C48 8 0.2165 0.5914 0.9731 1.0
C C49 8 0.2192 0.6279 0.6667 1.0
C C50 8 0.2198 0.7386 0.4146 1.0
C C51 8 0.2215 0.6679 0.1273 1.0
C C52 8 0.2252 0.0020 0.7989 1.0
C C53 8 0.2480 0.1470 0.3875 1.0
N N54 8 0.0498 0.2108 0.9163 1.0
N N55 8 0.1945 0.5468 0.3834 1.0
O O56 8 0.0668 0.1584 0.6857 1.0
O O57 8 0.0850 0.5345 0.4057 1.0
O O58 8 0.2048 0.5478 0.5574 1.0
]
|
[0.251,0.227,0.224,0.203,0.214,0.211,0.493,0.299,0.278,0.261,0.324,0.318,0.252,0.375,0.176,0.334,0.323,0.291,0.291,0.54,1.0,0.644,0.457,0.403,0.395,0.303,0.212,0.198,0.172,0.145,0.13,0.126,0.1,0.09,0.09,0.089,0.089,0.083,0.081,0.063]
|
COD
|
2223916
|
C11H14N2O3
|
data_[H28C22N4O6]
loop_
_atom_type_symbol
_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 [5.4830]
_cell_length_b [10.1910]
_cell_length_c [11.4100]
_cell_angle_alpha [112.5300]
_cell_angle_beta [95.7900]
_cell_angle_gamma [99.6800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C11N2O3]
_chemical_formula_sum '[H28 C22 N4 O6]'
_cell_volume [570.8680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0010 0.9610 0.1060 1.0
H H1 2 0.0175 0.6374 0.9677 1.0
H H2 2 0.0503 0.4458 0.1829 1.0
H H3 2 0.1555 0.3787 0.3987 1.0
H H4 2 0.1559 0.5154 0.8957 1.0
H H5 2 0.2088 0.7831 0.8726 1.0
H H6 2 0.2254 0.7798 0.6323 1.0
H H7 2 0.2590 0.0420 0.3630 1.0
H H8 2 0.2912 0.8824 0.4880 1.0
H H9 2 0.2980 0.9660 0.2330 1.0
H H10 2 0.3474 0.6604 0.7998 1.0
H H11 2 0.3920 0.9280 0.3300 1.0
H H12 2 0.4070 0.2830 0.7940 1.0
H H13 2 0.4653 0.4273 0.5690 1.0
C C14 2 0.0055 0.8628 0.2803 1.0
C C15 2 0.0453 0.2068 0.6301 1.0
C C16 2 0.0833 0.5929 0.8907 1.0
C C17 2 0.0996 0.7585 0.5624 1.0
C C18 2 0.1279 0.3354 0.4560 1.0
C C19 2 0.1370 0.8200 0.4756 1.0
C C20 2 0.2561 0.9618 0.3013 1.0
C C21 2 0.2752 0.3031 0.6469 1.0
C C22 2 0.2797 0.7039 0.8775 1.0
C C23 2 0.3121 0.3649 0.5582 1.0
C C24 2 0.3238 0.1459 0.0053 1.0
N N25 2 0.1444 0.1036 0.8996 1.0
N N26 2 0.1757 0.1660 0.8126 1.0
O O27 2 0.2984 0.0991 0.0879 1.0
O O28 2 0.4674 0.3407 0.7463 1.0
O O29 2 0.4770 0.7581 0.9911 1.0
]
|
[0.287,0.591,0.192,0.261,0.398,0.17,0.215,0.412,0.334,0.836,0.221,0.529,0.436,0.192,0.46,0.312,0.469,0.889,0.468,0.475,1.0,0.16,0.129,0.118,0.116,0.115,0.112,0.092,0.092,0.082,0.079,0.075,0.073,0.071,0.067,0.064,0.062,0.062,0.061,0.055]
|
COD
|
2013794
|
C7H12N6O5
|
data_[H48C28N24O20]
loop_
_atom_type_symbol
_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 [3.6720]
_cell_length_b [10.4170]
_cell_length_c [28.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C7N6O5]
_chemical_formula_sum '[H48 C28 N24 O20]'
_cell_volume [1099.5518]
_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 0.0926 0.6242 0.1139 1.0
H H1 4 0.1261 0.5678 0.4693 1.0
H H2 4 0.1335 0.2048 0.8543 1.0
H H3 4 0.1863 0.0795 0.8790 1.0
H H4 4 0.2015 0.6366 0.7836 1.0
H H5 4 0.2055 0.6832 0.8725 1.0
H H6 4 0.2249 0.1884 0.2479 1.0
H H7 4 0.2785 0.6850 0.4491 1.0
H H8 4 0.3296 0.0527 0.5841 1.0
H H9 4 0.3740 0.6213 0.7175 1.0
H H10 4 0.4268 0.7011 0.3698 1.0
H H11 4 0.4451 0.0542 0.5364 1.0
C C12 4 0.0187 0.7081 0.5847 1.0
C C13 4 0.1283 0.0467 0.3070 1.0
C C14 4 0.1809 0.7074 0.5115 1.0
C C15 4 0.2211 0.5527 0.7732 1.0
C C16 4 0.2586 0.6071 0.0530 1.0
C C17 4 0.3262 0.5432 0.7311 1.0
C C18 4 0.3815 0.0708 0.2018 1.0
N N19 4 0.0504 0.6409 0.5470 1.0
N N20 4 0.1163 0.1583 0.8786 1.0
N N21 4 0.1185 0.6658 0.0888 1.0
N N22 4 0.1970 0.6464 0.4721 1.0
N N23 4 0.2968 0.6687 0.0135 1.0
N N24 4 0.3557 0.0138 0.5585 1.0
O O25 4 0.0288 0.0063 0.3440 1.0
O O26 4 0.1478 0.1649 0.2976 1.0
O O27 4 0.3162 0.1844 0.2176 1.0
O O28 4 0.3611 0.7273 0.8866 1.0
O O29 4 0.4931 0.0569 0.1642 1.0
]
|
[0.316,0.303,0.59,0.396,0.307,0.201,0.421,0.318,0.638,0.379,0.335,0.32,0.488,0.585,0.41,0.36,0.166,0.286,0.481,0.908,1.0,0.965,0.256,0.207,0.175,0.17,0.155,0.144,0.141,0.132,0.127,0.119,0.116,0.115,0.114,0.106,0.103,0.102,0.095,0.092]
|
COD
|
2226728
|
C8H8INO2
|
data_[H32C32I4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9685]
_cell_length_b [15.4940]
_cell_length_c [12.1523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8INO2]
_chemical_formula_sum '[H32 C32 I4 N4 O8]'
_cell_volume [914.5816]
_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 0.0414 0.5334 0.3824 1.0
H H1 4 0.0839 0.6729 0.8514 1.0
H H2 4 0.0928 0.0991 0.5262 1.0
H H3 4 0.1909 0.1179 0.0138 1.0
H H4 4 0.2816 0.5971 0.2725 1.0
H H5 4 0.3110 0.7382 0.2508 1.0
H H6 4 0.3166 0.2444 0.4527 1.0
H H7 4 0.3288 0.5164 0.8417 1.0
C C8 4 0.0498 0.5933 0.3776 1.0
C C9 4 0.0708 0.2323 0.0661 1.0
C C10 4 0.0763 0.7325 0.8599 1.0
C C11 4 0.0868 0.1434 0.0602 1.0
C C12 4 0.1921 0.1309 0.4834 1.0
C C13 4 0.2080 0.2154 0.4944 1.0
C C14 4 0.2093 0.7147 0.2996 1.0
C C15 4 0.3302 0.0869 0.4041 1.0
I I16 4 0.4890 0.0868 0.8172 1.0
N N17 4 0.1943 0.6296 0.3105 1.0
O O18 4 0.2565 0.0052 0.3899 1.0
O O19 4 0.4860 0.1212 0.3553 1.0
]
|
[0.279,0.279,0.509,0.287,0.28,0.267,0.359,0.208,0.359,0.404,0.435,0.465,0.34,0.61,0.514,0.244,0.428,0.334,0.212,0.664,1.0,0.826,0.719,0.711,0.661,0.552,0.543,0.439,0.437,0.41,0.392,0.391,0.364,0.362,0.361,0.342,0.342,0.34,0.335,0.322]
|
COD
|
2237207
|
C21H21Cl2N3O5
|
data_[H42C42N6Cl4O10]
loop_
_atom_type_symbol
_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 [9.5300]
_cell_length_b [9.9240]
_cell_length_c [12.4490]
_cell_angle_alpha [69.0500]
_cell_angle_beta [80.5900]
_cell_angle_gamma [88.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21N3Cl2O5]
_chemical_formula_sum '[H42 C42 N6 Cl4 O10]'
_cell_volume [1083.8862]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0060 0.3989 0.0956 1.0
H H1 2 0.0244 0.3655 0.5481 1.0
H H2 2 0.0444 0.1706 0.4858 1.0
H H3 2 0.0525 0.8110 0.9424 1.0
H H4 2 0.0639 0.4707 0.6662 1.0
H H5 2 0.0983 0.9999 0.1300 1.0
H H6 2 0.1047 0.7625 0.5300 1.0
H H7 2 0.1129 0.7076 0.3618 1.0
H H8 2 0.2039 0.5742 0.7529 1.0
H H9 2 0.2046 0.3352 0.2047 1.0
H H10 2 0.2250 0.0864 0.8248 1.0
H H11 2 0.3605 0.1925 0.9111 1.0
H H12 2 0.3679 0.4239 0.9776 1.0
H H13 2 0.3769 0.5678 0.8692 1.0
H H14 2 0.4110 0.3790 0.5934 1.0
H H15 2 0.4244 0.7662 0.3077 1.0
H H16 2 0.4487 0.0641 0.1080 1.0
H H17 2 0.4715 0.1835 0.1593 1.0
H H18 2 0.4807 0.7714 0.6675 1.0
H H19 2 0.4891 0.9760 0.7759 1.0
H H20 2 0.4907 0.4510 0.8709 1.0
C C21 2 0.0226 0.7263 0.4017 1.0
C C22 2 0.0465 0.8152 0.4726 1.0
C C23 2 0.0496 0.3107 0.1171 1.0
C C24 2 0.1000 0.0907 0.1358 1.0
C C25 2 0.1250 0.4147 0.7140 1.0
C C26 2 0.1338 0.2678 0.7338 1.0
C C27 2 0.1586 0.2761 0.1766 1.0
C C28 2 0.2091 0.4758 0.7667 1.0
C C29 2 0.2213 0.1852 0.8091 1.0
C C30 2 0.2547 0.9564 0.3550 1.0
C C31 2 0.2977 0.0517 0.2472 1.0
C C32 2 0.3003 0.3962 0.8390 1.0
C C33 2 0.3025 0.2492 0.8605 1.0
C C34 2 0.3537 0.8592 0.4249 1.0
C C35 2 0.3715 0.8572 0.5351 1.0
C C36 2 0.3924 0.4661 0.8942 1.0
C C37 2 0.4362 0.7683 0.3798 1.0
C C38 2 0.4455 0.0837 0.1785 1.0
C C39 2 0.4484 0.3150 0.4547 1.0
C C40 2 0.4650 0.3190 0.5616 1.0
C C41 2 0.4695 0.7714 0.5946 1.0
N N42 2 0.0151 0.1943 0.0941 1.0
N N43 2 0.1889 0.1363 0.1879 1.0
N N44 2 0.2273 0.7407 0.0876 1.0
Cl Cl45 2 0.2701 0.9640 0.6004 1.0
Cl Cl46 2 0.3238 0.4215 0.3791 1.0
O O47 2 0.0643 0.1947 0.6810 1.0
O O48 2 0.1148 0.9534 0.4036 1.0
O O49 2 0.1832 0.8521 0.0225 1.0
O O50 2 0.1936 0.6269 0.0810 1.0
O O51 2 0.2956 0.7477 0.1574 1.0
]
|
[0.287,0.269,0.286,0.306,0.294,0.346,0.348,0.287,0.234,0.22,0.474,0.236,0.279,0.291,0.222,0.515,0.301,0.368,0.159,0.146,1.0,0.951,0.306,0.291,0.227,0.212,0.208,0.208,0.177,0.17,0.169,0.16,0.156,0.152,0.145,0.144,0.136,0.131,0.127,0.126]
|
COD
|
2228155
|
C14H18O4
|
data_[H36C28O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8626]
_cell_length_b [8.2970]
_cell_length_c [12.0680]
_cell_angle_alpha [71.9600]
_cell_angle_beta [84.2800]
_cell_angle_gamma [84.9000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7O2]
_chemical_formula_sum '[H36 C28 O8]'
_cell_volume [648.8832]
_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 0.0137 0.5629 0.0826 1.0
H H1 2 0.1016 0.4912 0.2047 1.0
H H2 2 0.1191 0.2856 0.4514 1.0
H H3 2 0.1607 0.0323 0.8414 1.0
H H4 2 0.1771 0.7958 0.7262 1.0
H H5 2 0.2003 0.4891 0.6027 1.0
H H6 2 0.2062 0.1015 0.5118 1.0
H H7 2 0.2333 0.5885 0.0947 1.0
H H8 2 0.2415 0.2453 0.0851 1.0
H H9 2 0.2956 0.4200 0.7226 1.0
H H10 2 0.3022 0.1867 0.9741 1.0
H H11 2 0.3198 0.2198 0.4018 1.0
H H12 2 0.3693 0.6025 0.2538 1.0
H H13 2 0.3731 0.8605 0.9778 1.0
H H14 2 0.3765 0.3558 0.9821 1.0
H H15 2 0.4058 0.9343 0.4321 1.0
H H16 2 0.4061 0.5469 0.6155 1.0
H H17 2 0.4919 0.0292 0.1252 1.0
C C18 2 0.0666 0.9316 0.2602 1.0
C C19 2 0.1032 0.5826 0.1327 1.0
C C20 2 0.1125 0.9839 0.7905 1.0
C C21 2 0.1473 0.7861 0.2314 1.0
C C22 2 0.1699 0.9847 0.3370 1.0
C C23 2 0.1923 0.1881 0.4384 1.0
C C24 2 0.2193 0.8485 0.7765 1.0
C C25 2 0.3195 0.6981 0.2743 1.0
C C26 2 0.3216 0.4540 0.6392 1.0
C C27 2 0.3407 0.8981 0.3809 1.0
C C28 2 0.3447 0.2420 0.0258 1.0
C C29 2 0.3985 0.7768 0.8346 1.0
C C30 2 0.4144 0.7572 0.3483 1.0
C C31 2 0.4756 0.8553 0.9173 1.0
O O32 2 0.0455 0.7386 0.1565 1.0
O O33 2 0.0909 0.1249 0.3642 1.0
O O34 2 0.4144 0.3149 0.6048 1.0
O O35 2 0.4852 0.6525 0.8148 1.0
]
|
[0.285,0.587,0.226,0.442,0.537,0.172,0.31,0.464,0.185,0.217,0.233,0.244,0.377,0.239,0.276,0.607,0.282,0.179,0.251,0.627,1.0,0.152,0.126,0.108,0.101,0.099,0.095,0.092,0.086,0.076,0.074,0.072,0.066,0.06,0.06,0.06,0.059,0.058,0.053,0.052]
|
COD
|
2240747
|
C25H22ClNO2
|
data_[H176C200N8Cl8O16]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [10.1558]
_cell_length_b [12.1446]
_cell_length_c [33.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H22C25NClO2]
_chemical_formula_sum '[H176 C200 N8 Cl8 O16]'
_cell_volume [4144.7778]
_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 0.0045 0.4766 0.8328 1.0
H H1 8 0.0121 0.2316 0.1231 1.0
H H2 8 0.0548 0.3817 0.2891 1.0
H H3 8 0.0587 0.0349 0.7874 1.0
H H4 8 0.0856 0.0860 0.1620 1.0
H H5 8 0.0857 0.1550 0.4002 1.0
H H6 8 0.0861 0.3397 0.9346 1.0
H H7 8 0.0973 0.2416 0.2216 1.0
H H8 8 0.1117 0.0551 0.9931 1.0
H H9 8 0.1204 0.3750 0.7483 1.0
H H10 8 0.1313 0.2681 0.6108 1.0
H H11 8 0.1336 0.2570 0.8020 1.0
H H12 8 0.1410 0.1100 0.5278 1.0
H H13 8 0.1954 0.4743 0.6342 1.0
H H14 8 0.1996 0.2234 0.3487 1.0
H H15 8 0.2043 0.2586 0.6879 1.0
H H16 8 0.2117 0.2201 0.4585 1.0
H H17 8 0.2238 0.1108 0.0182 1.0
H H18 8 0.2238 0.4257 0.0094 1.0
H H19 8 0.2253 0.0152 0.7409 1.0
H H20 8 0.2443 0.4928 0.8984 1.0
H H21 8 0.2485 0.0548 0.5547 1.0
C C22 8 0.0002 0.1578 0.3874 1.0
C C23 8 0.0033 0.0741 0.1474 1.0
C C24 8 0.0056 0.0430 0.6316 1.0
C C25 8 0.0256 0.3823 0.1977 1.0
C C26 8 0.0495 0.2011 0.9022 1.0
C C27 8 0.0559 0.4671 0.1714 1.0
C C28 8 0.0959 0.0943 0.8919 1.0
C C29 8 0.1051 0.1340 0.0824 1.0
C C30 8 0.1055 0.1190 0.6357 1.0
C C31 8 0.1105 0.0917 0.3232 1.0
C C32 8 0.1166 0.2982 0.2039 1.0
C C33 8 0.1196 0.2712 0.9274 1.0
C C34 8 0.1203 0.0211 0.2905 1.0
C C35 8 0.1531 0.0571 0.0191 1.0
C C36 8 0.1759 0.4683 0.1515 1.0
C C37 8 0.1874 0.3834 0.7670 1.0
C C38 8 0.1955 0.3129 0.7991 1.0
C C39 8 0.2041 0.1753 0.3272 1.0
C C40 8 0.2100 0.0559 0.5287 1.0
C C41 8 0.2105 0.3679 0.4295 1.0
C C42 8 0.2202 0.0327 0.2625 1.0
C C43 8 0.2208 0.0609 0.9054 1.0
C C44 8 0.2324 0.1162 0.6573 1.0
C C45 8 0.2361 0.2984 0.1838 1.0
C C46 8 0.2398 0.2357 0.9413 1.0
N N47 8 0.0705 0.2157 0.6161 1.0
Cl Cl48 8 0.0551 0.4068 0.4477 1.0
O O49 8 0.0559 0.0912 0.0489 1.0
O O50 8 0.2220 0.1505 0.0874 1.0
]
|
[0.24,0.241,0.208,0.407,0.254,0.348,0.267,0.241,0.303,0.288,0.338,0.335,0.277,0.327,0.126,0.339,0.227,0.295,0.172,0.184,1.0,0.876,0.755,0.627,0.586,0.511,0.492,0.488,0.486,0.452,0.428,0.413,0.382,0.36,0.346,0.346,0.341,0.326,0.287,0.271]
|
COD
|
2242558
|
C15H14N2O2
|
data_[H56C60N8O8]
loop_
_atom_type_symbol
_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 [7.6419]
_cell_length_b [11.8889]
_cell_length_c [14.8082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C15(NO)2]
_chemical_formula_sum '[H56 C60 N8 O8]'
_cell_volume [1345.3810]
_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 0.0364 0.3129 0.2651 0.485
H H1 4 0.0538 0.4352 0.1431 0.485
H H2 4 0.0664 0.7180 0.4306 0.485
H H3 4 0.1174 0.5412 0.5064 0.485
H H4 4 0.1331 0.6195 0.1671 0.485
H H5 4 0.1559 0.7315 0.5252 0.485
H H6 4 0.1812 0.4373 0.9935 0.485
H H7 4 0.2289 0.6762 0.3063 0.485
H H8 4 0.2318 0.2597 0.9369 0.485
H H9 4 0.0162 0.6121 0.5190 0.515
H H10 4 0.0353 0.1823 0.7290 1.0
H H11 4 0.0359 0.3925 0.1450 0.515
H H12 4 0.0383 0.2951 0.2807 0.515
H H13 4 0.0473 0.2986 0.6049 1.0
H H14 4 0.0675 0.7210 0.4656 0.515
H H15 4 0.1420 0.5747 0.1420 0.515
H H16 4 0.1660 0.3602 0.9243 0.515
H H17 4 0.1707 0.6878 0.5531 0.515
H H18 4 0.1916 0.2235 0.3836 1.0
H H19 4 0.1967 0.6668 0.2745 0.515
H H20 4 0.2107 0.4680 0.9808 0.515
H H21 4 0.2234 0.9275 0.5829 1.0
H H22 4 0.2355 0.0438 0.4573 1.0
C C23 4 0.0720 0.3700 0.2796 0.515
C C24 4 0.0730 0.4280 0.1978 0.515
C C25 4 0.0740 0.3870 0.2738 0.485
C C26 4 0.0754 0.1549 0.6739 1.0
C C27 4 0.0825 0.2240 0.6001 1.0
C C28 4 0.0830 0.4600 0.2008 0.485
C C29 4 0.1120 0.6593 0.5006 0.515
C C30 4 0.1204 0.4223 0.3593 1.0
C C31 4 0.1277 0.0451 0.6661 1.0
C C32 4 0.1280 0.5372 0.1966 0.515
C C33 4 0.1350 0.5684 0.2146 0.485
C C34 4 0.1423 0.1827 0.5180 1.0
C C35 4 0.1520 0.5381 0.3601 0.515
C C36 4 0.1533 0.2546 0.4377 1.0
C C37 4 0.1640 0.5915 0.2763 0.515
C C38 4 0.1710 0.7034 0.4649 0.485
C C39 4 0.1878 0.0021 0.5868 1.0
C C40 4 0.1910 0.6024 0.2982 0.485
C C41 4 0.1930 0.5285 0.3715 0.485
C C42 4 0.1949 0.0719 0.5120 1.0
C C43 4 0.2040 0.5772 0.4681 0.485
C C44 4 0.2390 0.5913 0.4439 0.515
N N45 4 0.1122 0.3577 0.4400 1.0
N N46 4 0.1223 0.9721 0.7463 1.0
O O47 4 0.0892 0.0145 0.8190 1.0
O O48 4 0.1516 0.8720 0.7357 1.0
]
|
[0.28,0.28,0.267,0.165,0.213,0.156,0.528,0.479,0.267,0.272,0.315,0.315,0.106,0.291,0.303,0.303,0.28,0.22,0.22,0.431,1.0,0.992,0.689,0.345,0.302,0.283,0.238,0.157,0.135,0.128,0.128,0.127,0.124,0.093,0.087,0.087,0.081,0.078,0.078,0.069]
|
COD
|
2233574
|
C17H18N2O
|
data_[H36C34N4O2]
loop_
_atom_type_symbol
_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 [6.2988]
_cell_length_b [7.9684]
_cell_length_c [16.0090]
_cell_angle_alpha [99.5700]
_cell_angle_beta [96.4000]
_cell_angle_gamma [108.3100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C17N2O]
_chemical_formula_sum '[H36 C34 N4 O2]'
_cell_volume [740.6265]
_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 0.0720 0.5502 0.1193 1.0
H H1 2 0.0827 0.6352 0.7227 1.0
H H2 2 0.1370 0.8573 0.0966 1.0
H H3 2 0.1879 0.5453 0.7886 1.0
H H4 2 0.2578 0.9324 0.5338 1.0
H H5 2 0.2725 0.7852 0.5859 1.0
H H6 2 0.2760 0.9174 0.0249 1.0
H H7 2 0.2806 0.1426 0.3630 1.0
H H8 2 0.2920 0.7540 0.7940 1.0
H H9 2 0.2994 0.7579 0.4889 1.0
H H10 2 0.3128 0.4997 0.0283 1.0
H H11 2 0.3439 0.1871 0.2753 1.0
H H12 2 0.3561 0.0078 0.3003 1.0
H H13 2 0.3799 0.5829 0.2914 1.0
H H14 2 0.3953 0.2366 0.0133 1.0
H H15 2 0.3968 0.9706 0.1212 1.0
H H16 2 0.4038 0.2206 0.7832 1.0
H H17 2 0.4536 0.4474 0.5780 1.0
C C18 2 0.0037 0.3158 0.1593 1.0
C C19 2 0.0265 0.2886 0.4952 1.0
C C20 2 0.0334 0.9960 0.2611 1.0
C C21 2 0.0553 0.1561 0.1499 1.0
C C22 2 0.1034 0.4428 0.1134 1.0
C C23 2 0.1126 0.1402 0.6963 1.0
C C24 2 0.1418 0.2731 0.5795 1.0
C C25 2 0.1539 0.6517 0.7811 1.0
C C26 2 0.2030 0.1238 0.0949 1.0
C C27 2 0.2229 0.8050 0.5306 1.0
C C28 2 0.2480 0.4132 0.0590 1.0
C C29 2 0.2582 0.9517 0.0834 1.0
C C30 2 0.2751 0.0919 0.3038 1.0
C C31 2 0.2970 0.2554 0.0502 1.0
C C32 2 0.3396 0.2353 0.7309 1.0
C C33 2 0.3694 0.3708 0.6094 1.0
C C34 2 0.4679 0.3518 0.6865 1.0
N N35 2 0.0137 0.1596 0.6217 1.0
N N36 2 0.0626 0.9777 0.8073 1.0
O O37 2 0.1379 0.3772 0.4504 1.0
]
|
[0.305,0.203,0.275,0.277,0.167,0.175,0.329,0.375,0.227,0.191,0.216,0.453,0.304,0.258,0.279,0.27,0.595,0.26,0.31,0.288,1.0,0.794,0.762,0.756,0.531,0.468,0.277,0.229,0.223,0.213,0.199,0.198,0.192,0.19,0.174,0.171,0.17,0.156,0.154,0.142]
|
COD
|
2241654
|
C23H20N2O3
|
data_[H80C92N8O12]
loop_
_atom_type_symbol
_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 [9.2014]
_cell_length_b [9.4543]
_cell_length_c [21.6201]
_cell_angle_alpha [98.5630]
_cell_angle_beta [93.4160]
_cell_angle_gamma [98.3540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C23N2O3]
_chemical_formula_sum '[H80 C92 N8 O12]'
_cell_volume [1833.7418]
_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 0.0027 0.1698 0.1428 1.0
H H1 2 0.0045 0.9280 0.6278 1.0
H H2 2 0.0146 0.9991 0.7318 1.0
H H3 2 0.0281 0.3182 0.3640 1.0
H H4 2 0.0285 0.5158 0.2831 1.0
H H5 2 0.0409 0.1233 0.7921 1.0
H H6 2 0.0500 0.1930 0.5094 1.0
H H7 2 0.0785 0.1060 0.9542 1.0
H H8 2 0.0917 0.8808 0.2599 1.0
H H9 2 0.1265 0.7513 0.1671 1.0
H H10 2 0.1280 0.8751 0.9553 1.0
H H11 2 0.1305 0.7611 0.8268 1.0
H H12 2 0.1380 0.3414 0.9328 1.0
H H13 2 0.1743 0.5002 0.5363 1.0
H H14 2 0.1756 0.4136 0.7643 1.0
H H15 2 0.1786 0.9746 0.4233 1.0
H H16 2 0.2200 0.6529 0.0764 1.0
H H17 2 0.2484 0.9317 0.5349 1.0
H H18 2 0.2510 0.1700 0.6046 1.0
H H19 2 0.2611 0.4957 0.3099 1.0
H H20 2 0.2684 0.1544 0.1297 1.0
H H21 2 0.3087 0.5094 0.1624 1.0
H H22 2 0.3120 0.5331 0.6316 1.0
H H23 2 0.3142 0.2580 0.7102 1.0
H H24 2 0.3201 0.4495 0.0551 1.0
H H25 2 0.3225 0.3949 0.8671 1.0
H H26 2 0.3373 0.5784 0.4400 1.0
H H27 2 0.3503 0.7050 0.8032 1.0
H H28 2 0.3621 0.0547 0.0396 1.0
H H29 2 0.3908 0.9775 0.8460 1.0
H H30 2 0.3909 0.1267 0.4709 1.0
H H31 2 0.3918 0.9659 0.6291 1.0
H H32 2 0.4035 0.0696 0.3138 1.0
H H33 2 0.4059 0.1135 0.2451 1.0
H H34 2 0.4183 0.4923 0.3449 1.0
H H35 2 0.4243 0.3727 0.4630 1.0
H H36 2 0.4498 0.2127 0.8242 1.0
H H37 2 0.4655 0.9645 0.7288 1.0
H H38 2 0.4710 0.3091 0.9729 1.0
H H39 2 0.4737 0.4329 0.2312 1.0
C C40 2 0.0162 0.6318 0.3689 1.0
C C41 2 0.0257 0.4200 0.6933 1.0
C C42 2 0.0339 0.9400 0.2378 1.0
C C43 2 0.0708 0.2750 0.6002 1.0
C C44 2 0.0790 0.7762 0.8656 1.0
C C45 2 0.0836 0.1330 0.3903 1.0
C C46 2 0.1029 0.2800 0.3854 1.0
C C47 2 0.1111 0.6923 0.4670 1.0
C C48 2 0.1317 0.6115 0.4126 1.0
C C49 2 0.1477 0.3776 0.7212 1.0
C C50 2 0.1544 0.1269 0.9275 1.0
C C51 2 0.1734 0.8123 0.1406 1.0
C C52 2 0.1842 0.8644 0.9171 1.0
C C53 2 0.1863 0.9615 0.1553 1.0
C C54 2 0.1896 0.2675 0.9147 1.0
C C55 2 0.1914 0.0752 0.4211 1.0
C C56 2 0.1948 0.2327 0.6279 1.0
C C57 2 0.1986 0.7132 0.5261 1.0
C C58 2 0.2186 0.5949 0.5555 1.0
C C59 2 0.2276 0.0172 0.9020 1.0
C C60 2 0.2293 0.7551 0.0876 1.0
C C61 2 0.2312 0.3705 0.4117 1.0
C C62 2 0.2314 0.2848 0.6890 1.0
C C63 2 0.2582 0.0522 0.1183 1.0
C C64 2 0.2614 0.5311 0.4053 1.0
C C65 2 0.2630 0.8507 0.5544 1.0
C C66 2 0.2987 0.2994 0.8762 1.0
C C67 2 0.2996 0.8439 0.0494 1.0
C C68 2 0.3005 0.6137 0.6112 1.0
C C69 2 0.3123 0.7898 0.9335 1.0
C C70 2 0.3135 0.9936 0.0657 1.0
C C71 2 0.3174 0.1649 0.4487 1.0
C C72 2 0.3320 0.5438 0.3457 1.0
C C73 2 0.3370 0.3117 0.4439 1.0
C C74 2 0.3382 0.0509 0.8637 1.0
C C75 2 0.3473 0.8713 0.6099 1.0
C C76 2 0.3575 0.7824 0.9929 1.0
C C77 2 0.3671 0.7518 0.6381 1.0
C C78 2 0.3736 0.1913 0.8508 1.0
C C79 2 0.3804 0.4541 0.1464 1.0
C C80 2 0.3871 0.4205 0.0841 1.0
C C81 2 0.4039 0.7092 0.8957 1.0
C C82 2 0.4146 0.6739 0.8327 1.0
C C83 2 0.4670 0.1044 0.2826 1.0
C C84 2 0.4796 0.4074 0.1873 1.0
C C85 2 0.4962 0.3416 0.0641 1.0
N N86 2 0.0101 0.2390 0.5406 1.0
N N87 2 0.0161 0.6308 0.8818 1.0
N N88 2 0.3814 0.6988 0.3375 1.0
N N89 2 0.4722 0.7032 0.9945 1.0
O O90 2 0.0002 0.4710 0.1587 1.0
O O91 2 0.0189 0.3764 0.0668 1.0
O O92 2 0.1289 0.0294 0.2048 1.0
O O93 2 0.3630 0.7306 0.2869 1.0
O O94 2 0.4401 0.7811 0.3822 1.0
O O95 2 0.4503 0.7578 0.6917 1.0
]
|
[0.219,0.185,0.328,0.267,0.268,0.266,0.251,0.294,0.245,0.257,0.298,0.275,0.296,0.232,0.352,0.213,0.269,0.293,0.236,0.278,1.0,0.964,0.811,0.747,0.672,0.645,0.592,0.568,0.506,0.467,0.428,0.398,0.366,0.363,0.336,0.312,0.309,0.299,0.282,0.266]
|
COD
|
2217061
|
C14H14N4O6
|
data_[H28C28N8O12]
loop_
_atom_type_symbol
_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 [4.8895]
_cell_length_b [15.2920]
_cell_length_c [10.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2O3]
_chemical_formula_sum '[H28 C28 N8 O12]'
_cell_volume [729.1591]
_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 0.0141 0.1286 0.2613 1.0
H H1 4 0.0914 0.7411 0.9966 1.0
H H2 4 0.2507 0.5235 0.9072 1.0
H H3 4 0.2936 0.0883 0.8495 1.0
H H4 4 0.3213 0.2317 0.8085 1.0
H H5 4 0.4357 0.7229 0.3503 1.0
H H6 4 0.4882 0.5167 0.2472 1.0
C C7 4 0.0071 0.0452 0.0369 1.0
C C8 4 0.1582 0.6828 0.9957 1.0
C C9 4 0.3160 0.6550 0.8959 1.0
C C10 4 0.3397 0.5670 0.8647 1.0
C C11 4 0.4084 0.1897 0.7625 1.0
C C12 4 0.4469 0.7167 0.8305 1.0
C C13 4 0.4916 0.5433 0.7727 1.0
N N14 4 0.1137 0.6260 0.0810 1.0
N N15 4 0.3883 0.1045 0.7894 1.0
O O16 4 0.0394 0.1598 0.3321 1.0
O O17 4 0.1057 0.5480 0.3634 1.0
O O18 4 0.1270 0.1068 0.9929 1.0
]
|
[0.331,0.245,0.555,0.535,0.312,0.284,0.419,0.409,0.421,0.442,0.627,0.467,0.261,0.501,0.616,0.446,0.621,0.381,0.332,0.707,1.0,0.95,0.211,0.205,0.198,0.161,0.139,0.125,0.101,0.1,0.096,0.083,0.082,0.078,0.078,0.073,0.071,0.071,0.068,0.068]
|
COD
|
2229229
|
C13H13NO4
|
data_[H52C52N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4140]
_cell_length_b [6.9722]
_cell_length_c [19.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C13NO4]
_chemical_formula_sum '[H52 C52 N4 O16]'
_cell_volume [1112.1449]
_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 0.0144 0.5693 0.1917 1.0
H H1 4 0.0161 0.7092 0.9568 1.0
H H2 4 0.0370 0.2142 0.7961 1.0
H H3 4 0.1369 0.6093 0.0215 1.0
H H4 4 0.1462 0.7181 0.2313 1.0
H H5 4 0.1606 0.0340 0.2229 1.0
H H6 4 0.1804 0.0157 0.4126 1.0
H H7 4 0.2975 0.1773 0.7131 1.0
H H8 4 0.3402 0.5890 0.9542 1.0
H H9 4 0.3806 0.6109 0.1828 1.0
H H10 4 0.3862 0.2458 0.4670 1.0
H H11 4 0.4598 0.5194 0.8012 1.0
H H12 4 0.4647 0.1675 0.3496 1.0
C C13 4 0.0500 0.7033 0.1938 1.0
C C14 4 0.1312 0.6940 0.9800 1.0
C C15 4 0.1634 0.5683 0.6260 1.0
C C16 4 0.1951 0.0619 0.1800 1.0
C C17 4 0.2156 0.5205 0.5631 1.0
C C18 4 0.2270 0.6102 0.9294 1.0
C C19 4 0.2708 0.5798 0.3833 1.0
C C20 4 0.2725 0.5118 0.4551 1.0
C C21 4 0.2776 0.2367 0.1743 1.0
C C22 4 0.2971 0.1534 0.0560 1.0
C C23 4 0.3290 0.2168 0.6133 1.0
C C24 4 0.3319 0.1555 0.9871 1.0
C C25 4 0.4714 0.5606 0.1634 1.0
N N26 4 0.2032 0.6202 0.5014 1.0
O O27 4 0.0888 0.7431 0.6276 1.0
O O28 4 0.2264 0.7353 0.8692 1.0
O O29 4 0.3015 0.0199 0.8366 1.0
O O30 4 0.4100 0.0528 0.6019 1.0
]
|
[0.284,0.317,0.334,0.308,0.656,0.443,0.443,0.208,0.358,0.303,0.485,0.54,0.656,0.314,0.739,0.104,0.602,0.223,0.612,0.303,1.0,0.891,0.61,0.609,0.394,0.291,0.28,0.277,0.274,0.268,0.215,0.205,0.176,0.165,0.156,0.154,0.144,0.14,0.131,0.128]
|
COD
|
2209809
|
C4H10AgClN2O4
|
data_[Ag4H40C16N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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/c]
_cell_length_a [11.5020]
_cell_length_b [6.0320]
_cell_length_c [16.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AgH10C4N2ClO4]
_chemical_formula_sum '[Ag4 H40 C16 N8 Cl4 O16]'
_cell_volume [850.4498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2273 0.4274 0.4765 1.0
H H1 4 0.0575 0.1605 0.0873 1.0
H H2 4 0.0840 0.2233 0.0073 1.0
H H3 4 0.1027 0.4710 0.6472 1.0
H H4 4 0.1690 0.2318 0.5843 1.0
H H5 4 0.2472 0.4397 0.1661 1.0
H H6 4 0.2667 0.3973 0.8555 1.0
H H7 4 0.3365 0.2551 0.3565 1.0
H H8 4 0.4020 0.1622 0.9980 1.0
H H9 4 0.4447 0.4336 0.3663 1.0
H H10 4 0.4849 0.2098 0.9529 1.0
C C11 4 0.0463 0.2778 0.0419 1.0
C C12 4 0.1384 0.4789 0.1107 1.0
C C13 4 0.4109 0.3718 0.4024 1.0
C C14 4 0.4507 0.2765 0.9878 1.0
N N15 4 0.1205 0.3435 0.5430 1.0
N N16 4 0.3376 0.4545 0.9178 1.0
Cl Cl17 2 0.0000 0.0086 0.7500 1.0
Cl Cl18 2 0.5000 0.0424 0.7500 1.0
O O19 4 0.0090 0.2194 0.2721 0.5
O O20 4 0.0340 0.1430 0.6996 0.5
O O21 4 0.1255 0.0270 0.8673 0.5
O O22 4 0.1315 0.0780 0.7661 0.5
O O23 4 0.3699 0.0360 0.1452 0.5
O O24 4 0.3820 0.0820 0.7560 0.5
O O25 4 0.4330 0.1060 0.1620 0.5
O O26 4 0.4680 0.2480 0.7721 0.5
]
|
[0.186,0.771,0.368,0.34,0.368,0.324,0.885,0.479,0.876,0.411,0.171,0.602,0.713,0.254,0.254,0.38,0.085,0.595,0.321,0.479,1.0,0.863,0.546,0.538,0.506,0.452,0.386,0.35,0.309,0.287,0.278,0.25,0.216,0.208,0.19,0.188,0.173,0.165,0.15,0.147]
|
COD
|
2203658
|
C75H60N3NdO4P4S3
|
data_[Nd4P16H240C300S12N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
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 [13.1276]
_cell_length_b [23.4257]
_cell_length_c [22.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP4H60C75S3N3O4]
_chemical_formula_sum '[Nd4 P16 H240 C300 S12 N12 O16]'
_cell_volume [6724.9156]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2845 0.7461 0.6220 1.0
P P1 4 0.0287 0.6739 0.0488 1.0
P P2 4 0.1449 0.6074 0.5578 1.0
P P3 4 0.3971 0.6126 0.1830 1.0
P P4 4 0.4282 0.6901 0.7763 1.0
H H5 4 0.0089 0.5931 0.7374 1.0
H H6 4 0.0260 0.1373 0.1876 1.0
H H7 4 0.0331 0.6953 0.4849 1.0
H H8 4 0.0367 0.2088 0.1182 1.0
H H9 4 0.0450 0.5494 0.8431 1.0
H H10 4 0.0521 0.5509 0.3461 1.0
H H11 4 0.0543 0.0151 0.5913 1.0
H H12 4 0.0595 0.0390 0.2676 1.0
H H13 4 0.0610 0.0654 0.5029 1.0
H H14 4 0.0769 0.0837 0.9741 1.0
H H15 4 0.0827 0.2489 0.8923 1.0
H H16 4 0.1090 0.5707 0.2380 1.0
H H17 4 0.1118 0.0118 0.0821 1.0
H H18 4 0.1169 0.1956 0.5662 1.0
H H19 4 0.1241 0.5374 0.4492 1.0
H H20 4 0.1374 0.6061 0.6826 1.0
H H21 4 0.1394 0.6813 0.9554 1.0
H H22 4 0.1402 0.6325 0.8658 1.0
H H23 4 0.1463 0.6289 0.1616 1.0
H H24 4 0.1552 0.1211 0.4273 1.0
H H25 4 0.1560 0.1340 0.6877 1.0
H H26 4 0.1615 0.0745 0.8132 1.0
H H27 4 0.1915 0.7263 0.3842 1.0
H H28 4 0.1916 0.0642 0.3501 1.0
H H29 4 0.1936 0.1852 0.2606 1.0
H H30 4 0.2042 0.0695 0.9185 1.0
H H31 4 0.2086 0.5268 0.9982 1.0
H H32 4 0.2110 0.0943 0.0845 1.0
H H33 4 0.2302 0.1925 0.9226 1.0
H H34 4 0.2328 0.1916 0.7689 1.0
H H35 4 0.2354 0.5909 0.0793 1.0
H H36 4 0.2402 0.7188 0.8092 1.0
H H37 4 0.2522 0.1022 0.6193 1.0
H H38 4 0.2617 0.2454 0.0960 1.0
H H39 4 0.2676 0.1492 0.1841 1.0
H H40 4 0.2679 0.5286 0.8539 1.0
H H41 4 0.2691 0.0280 0.2693 1.0
H H42 4 0.2899 0.1892 0.3600 1.0
H H43 4 0.2925 0.5956 0.3730 1.0
H H44 4 0.3184 0.6822 0.4583 1.0
H H45 4 0.3185 0.1909 0.0238 1.0
H H46 4 0.3200 0.6429 0.2870 1.0
H H47 4 0.3293 0.0006 0.8856 1.0
H H48 4 0.3338 0.6209 0.8588 1.0
H H49 4 0.3350 0.5074 0.6889 1.0
H H50 4 0.3378 0.0380 0.4901 1.0
H H51 4 0.3523 0.5812 0.5494 1.0
H H52 4 0.3804 0.0887 0.0708 1.0
H H53 4 0.3871 0.0514 0.8110 1.0
H H54 4 0.3951 0.6007 0.6918 1.0
H H55 4 0.4075 0.2168 0.7830 1.0
H H56 4 0.4129 0.0050 0.7242 1.0
H H57 4 0.4259 0.1284 0.6315 1.0
H H58 4 0.4391 0.1173 0.2064 1.0
H H59 4 0.4506 0.0013 0.0535 1.0
H H60 4 0.4586 0.2445 0.1197 1.0
H H61 4 0.4604 0.1568 0.3833 1.0
H H62 4 0.4779 0.0261 0.3582 1.0
H H63 4 0.4915 0.6903 0.4552 1.0
H H64 4 0.4946 0.0381 0.5614 1.0
C C65 4 0.0003 0.1301 0.3912 1.0
C C66 4 0.0017 0.6316 0.3538 1.0
C C67 4 0.0043 0.1744 0.1046 1.0
C C68 4 0.0079 0.0910 0.8050 1.0
C C69 4 0.0166 0.0488 0.5821 1.0
C C70 4 0.0202 0.0788 0.5291 1.0
C C71 4 0.0375 0.6290 0.9849 1.0
C C72 4 0.0377 0.6664 0.4572 1.0
C C73 4 0.0433 0.5693 0.8788 1.0
C C74 4 0.0433 0.5964 0.5984 1.0
C C75 4 0.0447 0.0620 0.2985 1.0
C C76 4 0.0490 0.5800 0.3739 1.0
C C77 4 0.0561 0.5810 0.2049 1.0
C C78 4 0.0593 0.0854 0.9316 1.0
C C79 4 0.0689 0.5990 0.6622 1.0
C C80 4 0.0787 0.6156 0.1589 1.0
C C81 4 0.0851 0.2172 0.4764 1.0
C C82 4 0.0864 0.7368 0.7145 1.0
C C83 4 0.0868 0.6149 0.4777 1.0
C C84 4 0.0919 0.5718 0.4358 1.0
C C85 4 0.0993 0.6485 0.9457 1.0
C C86 4 0.1006 0.6190 0.8925 1.0
C C87 4 0.1021 0.1110 0.3942 1.0
C C88 4 0.1102 0.0800 0.8354 1.0
C C89 4 0.1189 0.2487 0.9330 1.0
C C90 4 0.1239 0.0770 0.3480 1.0
C C91 4 0.1358 0.0771 0.8983 1.0
C C92 4 0.1391 0.2183 0.5374 1.0
C C93 4 0.1794 0.0096 0.0760 1.0
C C94 4 0.2067 0.2147 0.9512 1.0
C C95 4 0.2213 0.5432 0.5650 1.0
C C96 4 0.2258 0.1444 0.6929 1.0
C C97 4 0.2263 0.2467 0.0552 1.0
C C98 4 0.2392 0.0591 0.0777 1.0
C C99 4 0.2597 0.2139 0.0120 1.0
C C100 4 0.2617 0.7304 0.3835 1.0
C C101 4 0.2622 0.1723 0.2698 1.0
C C102 4 0.2712 0.5265 0.0272 1.0
C C103 4 0.2719 0.1787 0.7416 1.0
C C104 4 0.2834 0.1254 0.6519 1.0
C C105 4 0.2874 0.5649 0.0759 1.0
C C106 4 0.2910 0.7369 0.8386 1.0
C C107 4 0.2942 0.5430 0.8217 1.0
C C108 4 0.2948 0.5091 0.7709 1.0
C C109 4 0.3066 0.1508 0.2240 1.0
C C110 4 0.3176 0.5757 0.3433 1.0
C C111 4 0.3198 0.1746 0.3292 1.0
C C112 4 0.3238 0.5462 0.5565 1.0
C C113 4 0.3328 0.5985 0.8244 1.0
C C114 4 0.3336 0.5304 0.7225 1.0
C C115 4 0.3337 0.6040 0.2917 1.0
C C116 4 0.3377 0.7036 0.4276 1.0
C C117 4 0.3388 0.5179 0.3505 1.0
C C118 4 0.3404 0.0557 0.0694 1.0
C C119 4 0.3487 0.0121 0.5223 1.0
C C120 4 0.3698 0.6205 0.7756 1.0
C C121 4 0.3702 0.5861 0.7245 1.0
C C122 4 0.3704 0.5739 0.2470 1.0
C C123 4 0.3738 0.6709 0.0119 0.116
C C124 4 0.3740 0.0125 0.8061 1.0
C C125 4 0.3764 0.1941 0.7500 1.0
C C126 4 0.3807 0.5646 0.1192 1.0
C C127 4 0.3825 0.0033 0.0590 1.0
C C128 4 0.3874 0.1409 0.6592 1.0
C C129 4 0.3896 0.5153 0.2542 1.0
C C130 4 0.3962 0.7308 0.8371 1.0
C C131 4 0.4000 0.6780 0.0155 0.884
C C132 4 0.4094 0.1315 0.2374 1.0
C C133 4 0.4221 0.1553 0.3432 1.0
C C134 4 0.4342 0.1754 0.7087 1.0
C C135 4 0.4411 0.7088 0.4260 1.0
C C136 4 0.4426 0.0123 0.5651 1.0
C C137 4 0.4589 0.5260 0.1133 1.0
C C138 4 0.4677 0.1335 0.2973 1.0
C C139 4 0.4711 0.7413 0.3811 1.0
C C140 4 0.4975 0.6613 0.5843 1.0
S S141 4 0.0070 0.2375 0.7477 1.0
S S142 4 0.4195 0.1172 0.9360 1.0
S S143 4 0.4273 0.6296 0.9730 0.116
S S144 4 0.4852 0.6443 0.9854 0.884
N N145 4 0.1538 0.7355 0.6882 1.0
N N146 4 0.3399 0.7015 0.0388 1.0
N N147 4 0.4362 0.6916 0.5978 1.0
O O148 4 0.1266 0.7082 0.0685 1.0
O O149 4 0.2101 0.6588 0.5810 1.0
O O150 4 0.3253 0.6632 0.1687 1.0
O O151 4 0.3935 0.7191 0.7156 1.0
]
|
[0.231,0.246,0.241,0.262,0.219,0.247,0.436,0.32,0.301,0.468,0.62,0.487,0.254,0.233,0.194,0.294,0.298,0.313,0.428,0.213,1.0,0.999,0.812,0.636,0.608,0.571,0.557,0.46,0.46,0.432,0.424,0.413,0.39,0.379,0.379,0.378,0.376,0.37,0.354,0.35]
|
COD
|
2222012
|
C14H18F6NPRu
|
data_[P4H72Ru4C56N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5119]
_cell_length_b [10.2047]
_cell_length_c [21.1818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH18RuC14NF6]
_chemical_formula_sum '[P4 H72 Ru4 C56 N4 F24]'
_cell_volume [1623.7266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0550 0.0239 0.1320 1.0
H H1 4 0.0012 0.2616 0.8167 1.0
H H2 4 0.0178 0.6516 0.7806 1.0
H H3 4 0.0430 0.4959 0.7823 1.0
H H4 4 0.0600 0.8629 0.4145 1.0
H H5 4 0.0734 0.8653 0.5500 1.0
H H6 4 0.0840 0.2810 0.9807 1.0
H H7 4 0.0862 0.5737 0.5176 1.0
H H8 4 0.0864 0.9057 0.2966 1.0
H H9 4 0.1149 0.3554 0.9151 1.0
Ru Ru10 4 0.1213 0.0199 0.8717 1.0
H H11 4 0.1317 0.2634 0.5765 1.0
H H12 4 0.1584 0.3497 0.5142 1.0
H H13 4 0.1677 0.0645 0.4723 1.0
H H14 4 0.1773 0.6752 0.0607 1.0
H H15 4 0.1988 0.1397 0.2830 1.0
H H16 4 0.2136 0.5899 0.7821 1.0
H H17 4 0.2190 0.6990 0.1717 1.0
H H18 4 0.2370 0.6250 0.2330 1.0
H H19 4 0.2474 0.2358 0.3912 1.0
C C20 4 0.0281 0.3080 0.9410 1.0
C C21 4 0.0351 0.6895 0.5940 1.0
C C22 4 0.0372 0.6863 0.6608 1.0
C C23 4 0.0885 0.5748 0.5624 1.0
C C24 4 0.0920 0.5785 0.7663 1.0
C C25 4 0.0944 0.5754 0.6954 1.0
C C26 4 0.1013 0.9415 0.3955 1.0
C C27 4 0.1146 0.9655 0.3295 1.0
C C28 4 0.1457 0.4605 0.5948 1.0
C C29 4 0.1601 0.0545 0.4278 1.0
C C30 4 0.1617 0.4643 0.6620 1.0
C C31 4 0.1783 0.0963 0.3220 1.0
C C32 4 0.1938 0.3390 0.5584 1.0
C C33 4 0.2055 0.1499 0.3824 1.0
N N34 4 0.2242 0.3580 0.6949 1.0
F F35 4 0.0414 0.8981 0.1768 1.0
F F36 4 0.0612 0.6046 0.3190 1.0
F F37 4 0.0659 0.1470 0.0862 1.0
F F38 4 0.1256 0.4786 0.4018 1.0
F F39 4 0.1653 0.9427 0.0816 1.0
F F40 4 0.2304 0.0675 0.1662 1.0
]
|
[0.186,0.193,0.269,0.169,0.169,0.215,0.215,0.551,0.248,0.576,0.248,0.435,0.557,0.557,0.163,0.594,0.134,0.538,0.629,0.629,1.0,0.762,0.392,0.266,0.252,0.214,0.212,0.185,0.181,0.179,0.177,0.151,0.142,0.141,0.138,0.133,0.126,0.117,0.113,0.112]
|
COD
|
2231914
|
C17H11N5S2
|
data_[H44C68S8N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [12.1437]
_cell_length_b [21.2950]
_cell_length_c [5.7946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H11C17S2N5]
_chemical_formula_sum '[H44 C68 S8 N20]'
_cell_volume [1498.4841]
_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 0.0109 0.6015 0.8010 1.0
H H1 4 0.0162 0.6557 0.1518 1.0
H H2 4 0.0597 0.4237 0.4478 1.0
H H3 4 0.0895 0.0121 0.6862 1.0
H H4 4 0.0904 0.2816 0.8511 1.0
H H5 4 0.0908 0.4887 0.1309 1.0
H H6 4 0.1617 0.1272 0.2807 1.0
H H7 4 0.1712 0.5878 0.5846 1.0
H H8 4 0.1836 0.6955 0.2886 1.0
H H9 4 0.1859 0.2549 0.6882 1.0
H H10 4 0.2365 0.0325 0.9336 1.0
C C11 4 0.0788 0.6178 0.8562 1.0
C C12 4 0.0818 0.6499 0.0651 1.0
C C13 4 0.0921 0.7866 0.6773 1.0
C C14 4 0.1113 0.2461 0.7495 1.0
C C15 4 0.1148 0.1867 0.8902 1.0
C C16 4 0.1308 0.4408 0.4203 1.0
C C17 4 0.1494 0.4796 0.2342 1.0
C C18 4 0.1595 0.9935 0.6604 1.0
C C19 4 0.1729 0.8406 0.9485 1.0
C C20 4 0.1741 0.6095 0.7279 1.0
C C21 4 0.1772 0.9529 0.4749 1.0
C C22 4 0.1814 0.6733 0.1466 1.0
C C23 4 0.1904 0.8805 0.1510 1.0
C C24 4 0.2184 0.4270 0.5676 1.0
C C25 4 0.2216 0.1643 0.9799 1.0
C C26 4 0.2267 0.1327 0.1918 1.0
C C27 4 0.2470 0.0056 0.8045 1.0
S S28 4 0.0150 0.2419 0.5110 1.0
S S29 4 0.0831 0.9242 0.2762 1.0
N N30 4 0.0294 0.1543 0.9469 1.0
N N31 4 0.0709 0.8230 0.8661 1.0
N N32 4 0.1993 0.7815 0.6461 1.0
N N33 4 0.2130 0.3863 0.7555 1.0
N N34 4 0.2491 0.3157 0.1796 1.0
]
|
[0.414,0.499,0.33,0.482,0.482,0.882,0.24,0.781,0.24,0.784,0.528,0.615,0.381,0.738,0.738,0.764,0.545,0.281,0.384,0.37,1.0,0.61,0.429,0.233,0.215,0.203,0.203,0.186,0.182,0.164,0.139,0.126,0.116,0.115,0.11,0.109,0.107,0.103,0.101,0.1]
|
COD
|
2232298
|
C24H16Cl2N2O
|
data_[H32C48N4Cl4O2]
loop_
_atom_type_symbol
_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 [9.6185]
_cell_length_b [10.6596]
_cell_length_c [11.8537]
_cell_angle_alpha [67.3770]
_cell_angle_beta [75.7770]
_cell_angle_gamma [69.9340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C24N2Cl2O]
_chemical_formula_sum '[H32 C48 N4 Cl4 O2]'
_cell_volume [1044.6376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0011 0.8173 0.1752 1.0
H H1 2 0.0205 0.8772 0.6982 1.0
H H2 2 0.1097 0.0545 0.6903 1.0
H H3 2 0.1098 0.2605 0.4334 1.0
H H4 2 0.1098 0.7049 0.0343 1.0
H H5 2 0.1421 0.5086 0.9621 1.0
H H6 2 0.1477 0.4590 0.2756 1.0
H H7 2 0.1757 0.1797 0.1561 1.0
H H8 2 0.2880 0.0538 0.0205 1.0
H H9 2 0.2902 0.0495 0.4580 1.0
H H10 2 0.3000 0.7714 0.2944 1.0
H H11 2 0.3677 0.4465 0.1420 1.0
H H12 2 0.3819 0.5680 0.7937 1.0
H H13 2 0.4175 0.3541 0.4606 1.0
H H14 2 0.4923 0.9684 0.6784 1.0
H H15 2 0.4961 0.7038 0.1541 1.0
C C16 2 0.0236 0.0730 0.2467 1.0
C C17 2 0.0289 0.0334 0.7482 1.0
C C18 2 0.0370 0.8896 0.1715 1.0
C C19 2 0.1411 0.1064 0.1603 1.0
C C20 2 0.1566 0.9225 0.0863 1.0
C C21 2 0.1930 0.7373 0.9930 1.0
C C22 2 0.1981 0.2551 0.3791 1.0
C C23 2 0.2084 0.0311 0.0793 1.0
C C24 2 0.2122 0.4036 0.8356 1.0
C C25 2 0.2129 0.5015 0.8939 1.0
C C26 2 0.2208 0.3730 0.2854 1.0
C C27 2 0.3011 0.6869 0.9074 1.0
C C28 2 0.3053 0.1294 0.3930 1.0
C C29 2 0.3061 0.5814 0.8575 1.0
C C30 2 0.3185 0.3807 0.6241 1.0
C C31 2 0.3396 0.3658 0.7410 1.0
C C32 2 0.3523 0.3652 0.2047 1.0
C C33 2 0.3966 0.7323 0.3152 1.0
C C34 2 0.4012 0.7708 0.8722 1.0
C C35 2 0.4234 0.7141 0.4296 1.0
C C36 2 0.4348 0.3422 0.5384 1.0
C C37 2 0.4363 0.1187 0.3118 1.0
C C38 2 0.4611 0.2374 0.2164 1.0
C C39 2 0.4853 0.3081 0.7685 1.0
N N40 2 0.2300 0.8415 0.0058 1.0
N N41 2 0.3590 0.8641 0.9313 1.0
Cl Cl42 2 0.1418 0.4548 0.5792 1.0
Cl Cl43 2 0.2758 0.7612 0.5375 1.0
O O44 2 0.1083 0.3521 0.8628 1.0
]
|
[0.264,0.207,0.267,0.238,0.303,0.307,0.391,0.183,0.28,0.341,0.203,0.455,0.493,0.297,0.269,0.254,0.178,0.339,0.22,0.254,1.0,0.797,0.692,0.478,0.403,0.366,0.352,0.299,0.298,0.274,0.243,0.229,0.227,0.222,0.222,0.205,0.202,0.195,0.194,0.193]
|
COD
|
2220484
|
C21H17N3O4
|
data_[H34C42N6O8]
loop_
_atom_type_symbol
_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 [7.6390]
_cell_length_b [8.0013]
_cell_length_c [15.0405]
_cell_angle_alpha [91.9853]
_cell_angle_beta [96.2291]
_cell_angle_gamma [104.4242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C21N3O4]
_chemical_formula_sum '[H34 C42 N6 O8]'
_cell_volume [883.2519]
_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 0.0589 0.1643 0.3438 1.0
H H1 2 0.0904 0.0331 0.5613 1.0
H H2 2 0.1044 0.7407 0.7760 1.0
H H3 2 0.1092 0.8987 0.2568 1.0
H H4 2 0.1803 0.1995 0.8306 1.0
H H5 2 0.1886 0.5943 0.4869 1.0
H H6 2 0.2109 0.5955 0.2275 1.0
H H7 2 0.2282 0.4063 0.1090 1.0
H H8 2 0.2291 0.0689 0.9018 1.0
H H9 2 0.2368 0.7702 0.3934 1.0
H H10 2 0.2443 0.0516 0.2132 1.0
H H11 2 0.2541 0.9860 0.0602 1.0
H H12 2 0.2702 0.7967 0.9412 1.0
H H13 2 0.3177 0.2033 0.4673 1.0
H H14 2 0.3323 0.4426 0.7189 1.0
H H15 2 0.3881 0.2161 0.8691 1.0
H H16 2 0.4221 0.8438 0.8048 1.0
C C17 2 0.0698 0.8776 0.6661 1.0
C C18 2 0.1580 0.9935 0.6092 1.0
C C19 2 0.1679 0.8210 0.7382 1.0
C C20 2 0.1911 0.4884 0.6050 1.0
C C21 2 0.2237 0.6367 0.1695 1.0
C C22 2 0.2289 0.9332 0.2338 1.0
C C23 2 0.2324 0.8099 0.1556 1.0
C C24 2 0.2337 0.5240 0.0990 1.0
C C25 2 0.2492 0.8684 0.0702 1.0
C C26 2 0.2519 0.5834 0.0136 1.0
C C27 2 0.2589 0.7558 0.9994 1.0
C C28 2 0.2624 0.1880 0.8835 1.0
C C29 2 0.2665 0.4689 0.9358 1.0
C C30 2 0.3480 0.0516 0.6231 1.0
C C31 2 0.3507 0.8337 0.3778 1.0
C C32 2 0.3558 0.8801 0.7553 1.0
C C33 2 0.4420 0.2346 0.4923 1.0
C C34 2 0.4434 0.9951 0.6968 1.0
C C35 2 0.4437 0.6584 0.5551 1.0
C C36 2 0.4819 0.1610 0.5753 1.0
C C37 2 0.4973 0.6009 0.6446 1.0
N N38 2 0.2558 0.5825 0.5365 1.0
N N39 2 0.3388 0.4968 0.6690 1.0
N N40 2 0.3726 0.9332 0.3058 1.0
O O41 2 0.0343 0.4092 0.6100 1.0
O O42 2 0.2472 0.3053 0.9561 1.0
O O43 2 0.2940 0.5182 0.8624 1.0
O O44 2 0.3543 0.3614 0.3110 1.0
]
|
[0.378,0.389,0.255,0.871,0.57,0.565,0.375,0.564,0.491,0.383,0.26,0.495,0.229,0.502,0.413,0.327,0.38,0.265,0.88,0.945,1.0,0.968,0.943,0.866,0.863,0.807,0.801,0.801,0.777,0.767,0.767,0.747,0.736,0.727,0.721,0.709,0.675,0.669,0.666,0.659]
|
COD
|
2204555
|
C25H21ClN4O2
|
data_[H84C100N16Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9157]
_cell_length_b [11.2560]
_cell_length_c [22.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C25N4ClO2]
_chemical_formula_sum '[H84 C100 N16 Cl4 O8]'
_cell_volume [2139.4116]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0091 0.0630 0.7891 1.0
H H1 4 0.0101 0.7467 0.2556 1.0
H H2 4 0.0130 0.0261 0.2689 1.0
H H3 4 0.0403 0.1595 0.1136 1.0
H H4 4 0.0546 0.7162 0.8280 1.0
H H5 4 0.0574 0.6180 0.9454 1.0
H H6 4 0.0892 0.7476 0.6473 1.0
H H7 4 0.1538 0.0129 0.0538 1.0
H H8 4 0.1576 0.5019 0.2768 1.0
H H9 4 0.1834 0.7249 0.2995 1.0
H H10 4 0.2020 0.0812 0.6076 1.0
H H11 4 0.2429 0.6906 0.5642 1.0
H H12 4 0.2465 0.0280 0.4496 1.0
H H13 4 0.2767 0.6038 0.1537 1.0
H H14 4 0.3244 0.0427 0.3510 1.0
H H15 4 0.3719 0.1529 0.7615 1.0
H H16 4 0.3761 0.6560 0.0304 1.0
H H17 4 0.3885 0.5662 0.7724 1.0
H H18 4 0.4353 0.2371 0.1831 1.0
H H19 4 0.4464 0.0303 0.1886 1.0
H H20 4 0.4644 0.6279 0.3980 1.0
C C21 4 0.0280 0.5432 0.9260 1.0
C C22 4 0.0297 0.0917 0.1376 1.0
C C23 4 0.0468 0.5104 0.2746 1.0
C C24 4 0.0587 0.6767 0.1290 1.0
C C25 4 0.0724 0.7255 0.2979 1.0
C C26 4 0.0978 0.1542 0.4013 1.0
C C27 4 0.1258 0.0210 0.6050 1.0
C C28 4 0.1402 0.0440 0.4288 1.0
C C29 4 0.1611 0.1330 0.9928 1.0
C C30 4 0.1702 0.5887 0.1325 1.0
C C31 4 0.2124 0.2492 0.9031 1.0
C C32 4 0.2721 0.5674 0.5008 1.0
C C33 4 0.2871 0.6778 0.5304 1.0
C C34 4 0.3048 0.2217 0.8644 1.0
C C35 4 0.3154 0.0672 0.9220 1.0
C C36 4 0.3379 0.5481 0.4512 1.0
C C37 4 0.3411 0.2067 0.3147 1.0
C C38 4 0.3470 0.0831 0.3169 1.0
C C39 4 0.3660 0.7316 0.0105 1.0
C C40 4 0.3750 0.2372 0.7641 1.0
C C41 4 0.3855 0.0181 0.2702 1.0
C C42 4 0.4132 0.1973 0.2174 1.0
C C43 4 0.4186 0.6400 0.4314 1.0
C C44 4 0.4193 0.0749 0.2204 1.0
C C45 4 0.4304 0.7483 0.4612 1.0
N N46 4 0.0271 0.6084 0.3139 1.0
N N47 4 0.1924 0.0246 0.0201 1.0
N N48 4 0.2227 0.1492 0.9412 1.0
N N49 4 0.3661 0.1080 0.8761 1.0
Cl Cl50 4 0.4718 0.1362 0.5641 1.0
O O51 4 0.0697 0.5051 0.6210 1.0
O O52 4 0.0884 0.2101 0.0108 1.0
]
|
[0.272,0.359,0.309,0.452,0.259,0.385,0.292,0.189,0.528,0.239,0.617,0.504,0.58,0.347,0.248,0.488,0.233,0.324,0.528,0.334,1.0,0.862,0.854,0.836,0.616,0.489,0.449,0.438,0.419,0.413,0.402,0.386,0.363,0.343,0.338,0.328,0.313,0.302,0.297,0.295]
|
COD
|
2229887
|
C57H52Cl2F3NO6P3PdS
|
data_[P12H208Pd4C228S4N4Cl8O24F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4063]
_cell_length_b [14.2445]
_cell_length_c [33.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H52PdC57SNCl2(O2F)3]
_chemical_formula_sum '[P12 H208 Pd4 C228 S4 N4 Cl8 O24 F12]'
_cell_volume [5540.2236]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2202 0.1427 0.0397 1.0
P P1 4 0.4104 0.0747 0.1960 1.0
P P2 4 0.4226 0.6497 0.3474 1.0
H H3 4 0.0084 0.2343 0.8024 0.2
H H4 4 0.0113 0.0926 0.5116 1.0
H H5 4 0.0217 0.6186 0.3528 1.0
H H6 4 0.0245 0.6268 0.4724 1.0
H H7 4 0.0314 0.2264 0.2573 0.5
H H8 4 0.0454 0.7219 0.1168 1.0
H H9 4 0.0510 0.5563 0.0345 1.0
H H10 4 0.0511 0.6252 0.6025 1.0
H H11 4 0.0646 0.1138 0.3023 0.3
H H12 4 0.0674 0.0643 0.9616 1.0
H H13 4 0.0685 0.6202 0.2067 0.3
H H14 4 0.0873 0.1268 0.4301 1.0
H H15 4 0.1055 0.6600 0.9588 1.0
H H16 4 0.1226 0.6167 0.4245 1.0
H H17 4 0.1283 0.0693 0.8484 1.0
H H18 4 0.1327 0.2381 0.7987 0.2
H H19 4 0.1400 0.6757 0.8867 1.0
H H20 4 0.1524 0.5020 0.9766 1.0
H H21 4 0.1588 0.1927 0.2666 0.5
H H22 4 0.1687 0.6501 0.7336 1.0
H H23 4 0.1702 0.5375 0.8561 1.0
H H24 4 0.1740 0.1295 0.1728 1.0
H H25 4 0.1810 0.6866 0.0057 1.0
H H26 4 0.1897 0.1801 0.4987 1.0
H H27 4 0.1991 0.5610 0.3259 1.0
H H28 4 0.2034 0.7325 0.1937 1.0
H H29 4 0.2074 0.5395 0.5733 1.0
H H30 4 0.2118 0.5336 0.0241 1.0
H H31 4 0.2380 0.6406 0.9752 1.0
H H32 4 0.2460 0.6932 0.3840 1.0
H H33 4 0.2496 0.1669 0.8999 1.0
H H34 4 0.2536 0.5042 0.7363 1.0
H H35 4 0.2624 0.6894 0.5604 1.0
H H36 4 0.2885 0.6138 0.2798 1.0
H H37 4 0.2898 0.2230 0.5742 1.0
H H38 4 0.3047 0.1417 0.7504 1.0
H H39 4 0.3104 0.5280 0.8264 1.0
H H40 4 0.3167 0.7422 0.6537 1.0
H H41 4 0.3261 0.2389 0.6984 1.0
H H42 4 0.3333 0.0623 0.9864 1.0
H H43 4 0.3498 0.7120 0.5108 1.0
H H44 4 0.3502 0.0970 0.5865 1.0
H H45 4 0.3526 0.5193 0.9603 1.0
H H46 4 0.3591 0.1918 0.8192 1.0
Pd Pd47 4 0.3757 0.1472 0.1320 1.0
H H48 4 0.3817 0.6831 0.2746 1.0
H H49 4 0.3843 0.5877 0.4736 1.0
H H50 4 0.4001 0.5974 0.6544 1.0
H H51 4 0.4131 0.5574 0.0893 1.0
H H52 4 0.4146 0.5338 0.2511 1.0
H H53 4 0.4175 0.6724 0.9662 1.0
H H54 4 0.4180 0.6602 0.8238 1.0
H H55 4 0.4207 0.0108 0.7950 1.0
H H56 4 0.4380 0.1634 0.3379 1.0
H H57 4 0.4383 0.1269 0.9306 1.0
H H58 4 0.4568 0.0625 0.2871 1.0
H H59 4 0.4906 0.0074 0.0889 1.0
C C60 4 0.0011 0.6647 0.5824 1.0
C C61 4 0.0033 0.2459 0.4090 1.0
C C62 4 0.0106 0.6089 0.2196 0.3
C C63 4 0.0153 0.1274 0.0569 1.0
C C64 4 0.0176 0.1225 0.1280 1.0
C C65 4 0.0358 0.5418 0.0047 1.0
C C66 4 0.0429 0.6214 0.4147 1.0
C C67 4 0.0558 0.2357 0.2883 0.2
C C68 4 0.0681 0.1285 0.9564 1.0
C C69 4 0.0787 0.1885 0.4376 1.0
C C70 4 0.0872 0.1781 0.2709 0.5
C C71 4 0.1298 0.0661 0.6323 1.0
C C72 4 0.1334 0.1342 0.0724 1.0
C C73 4 0.1356 0.1291 0.1435 1.0
C C74 4 0.1385 0.1870 0.9877 1.0
C C75 4 0.1437 0.2211 0.4784 1.0
C C76 4 0.1506 0.5483 0.9977 1.0
C C77 4 0.1705 0.6420 0.9831 1.0
C C78 4 0.1952 0.6727 0.8737 1.0
C C79 4 0.1990 0.1354 0.1161 1.0
C C80 4 0.2058 0.0546 0.8605 1.0
C C81 4 0.2143 0.5901 0.8558 1.0
C C82 4 0.2168 0.6393 0.7180 1.0
C C83 4 0.2366 0.7089 0.6940 1.0
C C84 4 0.2434 0.5486 0.5534 1.0
C C85 4 0.2479 0.5240 0.3476 1.0
C C86 4 0.2588 0.7491 0.3720 1.0
C C87 4 0.2648 0.0264 0.0311 1.0
C C88 4 0.2672 0.5517 0.7195 1.0
C C89 4 0.2761 0.6384 0.5455 1.0
C C90 4 0.2776 0.1125 0.8916 1.0
C C91 4 0.2968 0.5846 0.8377 1.0
C C92 4 0.3041 0.6941 0.6704 1.0
C C93 4 0.3183 0.0117 0.0013 1.0
C C94 4 0.3284 0.6518 0.5159 1.0
C C95 4 0.3289 0.2192 0.0710 1.0
C C96 4 0.3354 0.2015 0.7575 1.0
C C97 4 0.3375 0.5359 0.6961 1.0
C C98 4 0.3412 0.7481 0.8529 1.0
C C99 4 0.3475 0.2401 0.2265 1.0
C C100 4 0.3493 0.5779 0.4938 1.0
C C101 4 0.3545 0.6076 0.6710 1.0
C C102 4 0.3614 0.6640 0.8361 1.0
C C103 4 0.3625 0.5497 0.3663 1.0
C C104 4 0.3682 0.2313 0.7984 1.0
C C105 4 0.3699 0.6280 0.2897 1.0
C C106 4 0.3893 0.0884 0.9096 1.0
C C107 4 0.3910 0.1507 0.2366 1.0
C C108 4 0.4092 0.0820 0.5764 1.0
C C109 4 0.4134 0.5356 0.9514 1.0
C C110 4 0.4142 0.1821 0.3095 1.0
C C111 4 0.4190 0.2478 0.0542 1.0
C C112 4 0.4259 0.1220 0.2793 1.0
C C113 4 0.4324 0.0081 0.8978 1.0
C C114 4 0.4366 0.5453 0.2815 1.0
C C115 4 0.4474 0.5104 0.0785 1.0
C C116 4 0.4517 0.6268 0.9546 1.0
C C117 4 0.4582 0.1516 0.5594 1.0
C C118 4 0.4658 0.0304 0.4350 1.0
S S119 4 0.2491 0.5094 0.1555 1.0
N N120 4 0.4236 0.1307 0.4317 1.0
Cl Cl121 4 0.0243 0.6898 0.2604 0.3
Cl Cl122 4 0.0296 0.0044 0.7440 0.3
Cl Cl123 4 0.0372 0.0690 0.2497 0.5
Cl Cl124 4 0.1077 0.1713 0.3246 0.5
Cl Cl125 4 0.0057 0.7397 0.2671 0.2
Cl Cl126 4 0.0558 0.1113 0.2926 0.2
O O127 4 0.2198 0.5548 0.1898 1.0
O O128 4 0.2459 0.5721 0.1224 1.0
O O129 4 0.3412 0.1445 0.4397 1.0
O O130 4 0.3448 0.0514 0.6700 1.0
O O131 4 0.4614 0.1930 0.0359 1.0
O O132 4 0.4801 0.1875 0.4223 1.0
F F133 4 0.0309 0.0204 0.6185 1.0
F F134 4 0.1191 0.1272 0.6609 1.0
F F135 4 0.1439 0.1127 0.5994 1.0
]
|
[0.259,0.264,0.205,0.278,0.243,0.295,0.232,0.093,0.254,0.368,0.271,0.429,0.084,0.222,0.214,0.204,0.086,0.201,0.159,0.23,1.0,0.858,0.785,0.777,0.756,0.702,0.642,0.607,0.604,0.585,0.584,0.582,0.579,0.574,0.561,0.556,0.547,0.526,0.485,0.456]
|
COD
|
2201602
|
C28H37ClO7
|
data_[H148C112Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [12.1239]
_cell_length_b [14.1289]
_cell_length_c [14.8381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H37C28ClO7]
_chemical_formula_sum '[H148 C112 Cl4 O28]'
_cell_volume [2541.7275]
_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 0.0080 0.6718 0.3525 1.0
H H1 4 0.0223 0.3935 0.3429 1.0
H H2 4 0.0318 0.9189 0.7436 1.0
H H3 4 0.0347 0.1194 0.9710 1.0
H H4 4 0.0369 0.4785 0.1444 1.0
H H5 4 0.0440 0.5610 0.0091 1.0
H H6 4 0.0504 0.6199 0.2629 1.0
H H7 4 0.0689 0.2488 0.6370 1.0
H H8 4 0.0737 0.0943 0.8185 1.0
H H9 4 0.0820 0.8677 0.0955 1.0
H H10 4 0.0892 0.3860 0.0993 1.0
H H11 4 0.0898 0.0301 0.1686 1.0
H H12 4 0.0963 0.8543 0.3885 1.0
H H13 4 0.0993 0.0575 0.6530 1.0
H H14 4 0.1034 0.7744 0.7681 1.0
H H15 4 0.1048 0.4131 0.6417 1.0
H H16 4 0.1132 0.0509 0.5459 1.0
H H17 4 0.1137 0.5921 0.7657 1.0
H H18 4 0.1198 0.6749 0.9367 1.0
H H19 4 0.1298 0.9562 0.4268 1.0
H H20 4 0.1301 0.0656 0.2655 1.0
H H21 4 0.1508 0.0746 0.9998 1.0
H H22 4 0.1514 0.7391 0.4936 1.0
H H23 4 0.1541 0.4517 0.7939 1.0
H H24 4 0.1601 0.2740 0.7111 1.0
H H25 4 0.1719 0.6386 0.1237 1.0
H H26 4 0.1727 0.1178 0.1764 1.0
H H27 4 0.1762 0.1496 0.8615 1.0
H H28 4 0.1842 0.0381 0.8434 1.0
H H29 4 0.1910 0.5222 0.3787 1.0
H H30 4 0.1965 0.2291 0.6167 1.0
H H31 4 0.1978 0.9967 0.6105 1.0
H H32 4 0.2082 0.4270 0.3220 1.0
H H33 4 0.2091 0.7261 0.9994 1.0
H H34 4 0.2231 0.5467 0.1724 1.0
H H35 4 0.2288 0.7193 0.8930 1.0
H H36 4 0.2485 0.5300 0.5380 1.0
C C37 4 0.0134 0.1524 0.2091 1.0
C C38 4 0.0134 0.8421 0.1224 1.0
C C39 4 0.0377 0.9741 0.9602 1.0
C C40 4 0.0398 0.4405 0.0883 1.0
C C41 4 0.0430 0.2384 0.2637 1.0
C C42 4 0.0449 0.9270 0.6012 1.0
C C43 4 0.0552 0.8829 0.6930 1.0
C C44 4 0.0643 0.3093 0.4529 1.0
C C45 4 0.0763 0.9036 0.4329 1.0
C C46 4 0.0795 0.4515 0.9210 1.0
C C47 4 0.0849 0.8628 0.5263 1.0
C C48 4 0.0885 0.5015 0.0126 1.0
C C49 4 0.0901 0.0706 0.9554 1.0
C C50 4 0.0952 0.7962 0.7079 1.0
C C51 4 0.1099 0.0857 0.2045 1.0
C C52 4 0.1209 0.0164 0.6028 1.0
C C53 4 0.1242 0.7755 0.5426 1.0
C C54 4 0.1262 0.3867 0.5040 1.0
C C55 4 0.1266 0.7346 0.6333 1.0
C C56 4 0.1351 0.0899 0.8613 1.0
C C57 4 0.1442 0.2718 0.6464 1.0
C C58 4 0.1446 0.4998 0.8428 1.0
C C59 4 0.1555 0.3713 0.6065 1.0
C C60 4 0.1987 0.6866 0.9458 1.0
C C61 4 0.2071 0.5294 0.0331 1.0
C C62 4 0.2271 0.5873 0.1181 1.0
C C63 4 0.2395 0.4665 0.3708 1.0
C C64 4 0.2406 0.4089 0.4588 1.0
Cl Cl65 4 0.1506 0.3365 0.9301 1.0
O O66 4 0.0401 0.7657 0.1815 1.0
O O67 4 0.0607 0.4744 0.4975 1.0
O O68 4 0.0791 0.5744 0.8075 1.0
O O69 4 0.0791 0.9029 0.9296 1.0
O O70 4 0.0794 0.2254 0.4653 1.0
O O71 4 0.1300 0.2789 0.2600 1.0
O O72 4 0.1523 0.6504 0.6456 1.0
]
|
[0.327,0.132,0.162,0.458,0.465,0.253,0.107,0.161,0.215,0.209,0.209,0.317,0.334,0.334,0.174,0.192,0.174,0.17,0.302,0.17,1.0,0.869,0.741,0.673,0.672,0.593,0.541,0.533,0.503,0.473,0.468,0.439,0.435,0.42,0.392,0.387,0.384,0.338,0.333,0.332]
|
COD
|
2020820
|
C22H43ClFeNOP3
|
data_[Fe4P12H172C88N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [17.0243]
_cell_length_b [10.4940]
_cell_length_c [15.1374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeP3H43C22NClO]
_chemical_formula_sum '[Fe4 P12 H172 C88 N4 Cl4 O4]'
_cell_volume [2555.6194]
_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 0.2572 0.5124 0.1242 1.0
P P1 4 0.1733 0.0935 0.6949 1.0
P P2 4 0.2926 0.6739 0.0407 1.0
P P3 4 0.3701 0.1158 0.6623 1.0
H H4 4 0.0177 0.2163 0.4051 1.0
H H5 4 0.0294 0.0468 0.6544 1.0
H H6 4 0.0358 0.2142 0.1623 1.0
H H7 4 0.0517 0.0822 0.5617 1.0
H H8 4 0.0605 0.5247 0.2900 1.0
H H9 4 0.0725 0.6009 0.5714 1.0
H H10 4 0.0798 0.2203 0.2732 1.0
H H11 4 0.0814 0.1125 0.8380 1.0
H H12 4 0.0833 0.0918 0.2176 1.0
H H13 4 0.1135 0.5135 0.3986 1.0
H H14 4 0.1252 0.1852 0.0600 1.0
H H15 4 0.1294 0.6040 0.8920 1.0
H H16 4 0.1314 0.6972 0.8091 1.0
H H17 4 0.1340 0.7450 0.4078 1.0
H H18 4 0.1748 0.0714 0.1248 1.0
H H19 4 0.2004 0.5607 0.3123 1.0
H H20 4 0.2106 0.2004 0.2560 1.0
H H21 4 0.2242 0.1921 0.1054 1.0
H H22 4 0.2294 0.6218 0.5294 1.0
H H23 4 0.2380 0.1863 0.8906 1.0
H H24 4 0.2467 0.5781 0.7920 1.0
H H25 4 0.2577 0.0561 0.9488 1.0
H H26 4 0.2596 0.0131 0.3804 1.0
H H27 4 0.2671 0.7417 0.3904 1.0
H H28 4 0.2793 0.6539 0.6371 1.0
H H29 4 0.3038 0.0878 0.8747 1.0
H H30 4 0.3343 0.2075 0.2360 1.0
H H31 4 0.3344 0.2220 0.0503 1.0
H H32 4 0.3350 0.5727 0.8732 1.0
H H33 4 0.3790 0.6139 0.4762 1.0
H H34 4 0.3803 0.1649 0.5158 1.0
H H35 4 0.3813 0.5754 0.5793 1.0
H H36 4 0.3837 0.1905 0.8126 1.0
H H37 4 0.4293 0.7211 0.1351 1.0
H H38 4 0.4332 0.2180 0.2646 1.0
H H39 4 0.4333 0.2355 0.0921 1.0
H H40 4 0.4344 0.6793 0.9516 1.0
H H41 4 0.4376 0.5624 0.0205 1.0
H H42 4 0.4661 0.6042 0.5588 1.0
H H43 4 0.4802 0.0013 0.7660 1.0
H H44 4 0.4821 0.5139 0.1616 1.0
H H45 4 0.4841 0.6140 0.7811 1.0
H H46 4 0.4904 0.1675 0.4521 1.0
C C47 4 0.0380 0.7105 0.0952 1.0
C C48 4 0.0710 0.0363 0.6221 1.0
C C49 4 0.0835 0.1851 0.2147 1.0
C C50 4 0.0858 0.6014 0.1080 1.0
C C51 4 0.0882 0.6878 0.5824 1.0
C C52 4 0.1023 0.0257 0.8369 1.0
C C53 4 0.1519 0.6840 0.8769 1.0
C C54 4 0.1637 0.2303 0.2007 1.0
C C55 4 0.1647 0.7400 0.5892 1.0
C C56 4 0.1728 0.1638 0.1151 1.0
C C57 4 0.1823 0.0300 0.8123 1.0
C C58 4 0.2078 0.0725 0.5241 1.0
C C59 4 0.2423 0.6896 0.5775 1.0
C C60 4 0.2474 0.6774 0.9111 1.0
C C61 4 0.2516 0.0959 0.8883 1.0
C C62 4 0.2746 0.5690 0.8595 1.0
C C63 4 0.3807 0.2175 0.5694 1.0
C C64 4 0.3817 0.2339 0.7546 1.0
C C65 4 0.4008 0.7311 0.0663 1.0
C C66 4 0.4074 0.6279 0.5431 1.0
C C67 4 0.4500 0.6531 0.0172 1.0
C C68 4 0.4741 0.0462 0.7074 1.0
N N69 4 0.1633 0.6317 0.1055 1.0
Cl Cl70 4 0.3349 0.6254 0.2613 1.0
O O71 4 0.1739 0.1287 0.4570 1.0
]
|
[0.188,0.154,0.154,0.276,0.538,0.141,0.141,0.106,0.707,0.263,0.744,0.446,0.301,0.595,0.336,0.638,0.919,0.825,0.245,0.373,1.0,0.634,0.612,0.548,0.529,0.52,0.511,0.475,0.449,0.441,0.383,0.324,0.313,0.309,0.281,0.27,0.264,0.26,0.26,0.251]
|
COD
|
2227740
|
C20H24FNO3S
|
data_[H48C40S2N2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.1590]
_cell_length_b [10.0764]
_cell_length_c [10.7644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H24C20SNO3F]
_chemical_formula_sum '[H48 C40 S2 N2 O6 F2]'
_cell_volume [988.5007]
_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 0.0047 0.0998 0.9715 1.0
H H1 2 0.0421 0.2369 0.0357 1.0
H H2 2 0.0449 0.4859 0.4621 1.0
H H3 2 0.0601 0.1887 0.7069 1.0
H H4 2 0.0893 0.1047 0.1054 1.0
H H5 2 0.1435 0.7428 0.7590 1.0
H H6 2 0.1910 0.5934 0.7567 1.0
H H7 2 0.2252 0.9580 0.9241 1.0
H H8 2 0.2392 0.6815 0.8737 1.0
H H9 2 0.2397 0.3954 0.3712 1.0
H H10 2 0.2441 0.7895 0.5729 1.0
H H11 2 0.2576 0.0975 0.6172 1.0
H H12 2 0.2611 0.3444 0.9908 1.0
H H13 2 0.2937 0.6414 0.5604 1.0
H H14 2 0.3145 0.0963 0.2697 1.0
H H15 2 0.3462 0.8558 0.3764 1.0
H H16 2 0.3537 0.2460 0.2508 1.0
H H17 2 0.4297 0.0965 0.4708 1.0
H H18 2 0.4409 0.5373 0.7260 1.0
H H19 2 0.4471 0.9583 0.8405 1.0
H H20 2 0.4844 0.8619 0.5665 1.0
H H21 2 0.4848 0.3491 0.9112 1.0
H H22 2 0.4878 0.6148 0.8500 1.0
H H23 2 0.4895 0.3238 0.6429 1.0
C C24 2 0.0383 0.3460 0.5926 1.0
C C25 2 0.0759 0.1477 0.0255 1.0
C C26 2 0.0885 0.4079 0.4933 1.0
C C27 2 0.0976 0.2304 0.6398 1.0
C C28 2 0.2052 0.3534 0.4394 1.0
C C29 2 0.2157 0.1761 0.5854 1.0
C C30 2 0.2204 0.6809 0.7843 1.0
C C31 2 0.2210 0.1507 0.9683 1.0
C C32 2 0.2723 0.2368 0.4849 1.0
C C33 2 0.2777 0.0368 0.9217 1.0
C C34 2 0.2994 0.2662 0.9616 1.0
C C35 2 0.3242 0.7278 0.5934 1.0
C C36 2 0.3884 0.1639 0.2904 1.0
C C37 2 0.4079 0.1835 0.4326 1.0
C C38 2 0.4105 0.0365 0.8714 1.0
C C39 2 0.4245 0.7915 0.3934 1.0
C C40 2 0.4327 0.2700 0.9132 1.0
C C41 2 0.4586 0.7740 0.5321 1.0
C C42 2 0.4712 0.6232 0.7600 1.0
C C43 2 0.4884 0.1533 0.8673 1.0
S S44 2 0.3407 0.6556 0.1925 1.0
N N45 2 0.3547 0.7191 0.7285 1.0
O O46 2 0.2644 0.7728 0.1509 1.0
O O47 2 0.2721 0.5297 0.1728 1.0
O O48 2 0.3795 0.6625 0.3387 1.0
F F49 2 0.0746 0.9031 0.3526 1.0
]
|
[0.243,0.243,0.195,0.195,0.224,0.224,0.461,0.216,0.216,0.479,0.479,0.36,0.308,0.208,0.208,0.314,0.314,0.323,0.323,0.227,1.0,0.992,0.962,0.936,0.319,0.317,0.213,0.211,0.211,0.207,0.205,0.196,0.192,0.192,0.191,0.186,0.186,0.18,0.179,0.179]
|
COD
|
2018048
|
C23H42BN7S8W2
|
data_[B4H168W8C92S32N28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
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 [10.5173]
_cell_length_b [17.5635]
_cell_length_c [19.6258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BH42W2C23S8N7]
_chemical_formula_sum '[B4 H168 W8 C92 S32 N28]'
_cell_volume [3479.3103]
_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
[
B B0 4 0.2921 0.6463 0.0989 1.0
H H1 4 0.0038 0.5825 0.4418 1.0
H H2 4 0.0084 0.1821 0.4881 1.0
H H3 4 0.0103 0.0085 0.9399 1.0
H H4 4 0.0317 0.1777 0.5722 1.0
H H5 4 0.0513 0.6126 0.9781 1.0
H H6 4 0.0906 0.5412 0.3975 1.0
H H7 4 0.0954 0.6744 0.1831 1.0
H H8 4 0.1025 0.5074 0.6822 1.0
H H9 4 0.1075 0.0834 0.1811 1.0
H H10 4 0.1226 0.7122 0.3968 1.0
H H11 4 0.1453 0.6783 0.2680 1.0
H H12 4 0.1478 0.1791 0.1291 1.0
H H13 4 0.1508 0.6176 0.6339 1.0
H H14 4 0.1830 0.6067 0.2271 1.0
H H15 4 0.1852 0.0094 0.5540 1.0
H H16 4 0.1931 0.5338 0.5504 1.0
H H17 4 0.1964 0.0953 0.0463 1.0
H H18 4 0.2120 0.0527 0.3590 1.0
H H19 4 0.2130 0.6210 0.1070 1.0
H H20 4 0.2419 0.0259 0.6372 1.0
H H21 4 0.2480 0.5092 0.9214 1.0
H H22 4 0.2480 0.2171 0.0909 1.0
H H23 4 0.2559 0.0797 0.4401 1.0
H H24 4 0.2626 0.6538 0.6029 1.0
H H25 4 0.2691 0.0851 0.5809 1.0
H H26 4 0.3025 0.1843 0.1699 1.0
H H27 4 0.3029 0.6147 0.6797 1.0
H H28 4 0.3238 0.0814 0.2365 1.0
H H29 4 0.3290 0.1990 0.7233 1.0
H H30 4 0.3330 0.5093 0.7374 1.0
H H31 4 0.3387 0.6396 0.3894 1.0
H H32 4 0.3477 0.5350 0.5901 1.0
H H33 4 0.3498 0.0995 0.0885 1.0
H H34 4 0.3629 0.7323 0.8134 1.0
H H35 4 0.3926 0.6036 0.4671 1.0
H H36 4 0.4184 0.1621 0.6781 1.0
H H37 4 0.4252 0.1292 0.7551 1.0
H H38 4 0.4591 0.5420 0.2379 1.0
H H39 4 0.4713 0.5706 0.9109 1.0
H H40 4 0.4755 0.6688 0.4419 1.0
H H41 4 0.4905 0.0024 0.8120 1.0
H H42 4 0.4987 0.5886 0.3109 1.0
W W43 4 0.1984 0.1771 0.8437 1.0
W W44 4 0.4245 0.2319 0.4082 1.0
C C45 4 0.0093 0.5382 0.4124 1.0
C C46 4 0.0310 0.6671 0.9742 1.0
C C47 4 0.1100 0.0372 0.1527 1.0
C C48 4 0.1567 0.7117 0.9815 1.0
C C49 4 0.1682 0.6618 0.2252 1.0
C C50 4 0.1826 0.7321 0.4386 1.0
C C51 4 0.2375 0.1769 0.1236 1.0
C C52 4 0.2423 0.6124 0.6316 1.0
C C53 4 0.2585 0.5360 0.5977 1.0
C C54 4 0.2592 0.1005 0.0941 1.0
C C55 4 0.2593 0.0311 0.5909 1.0
C C56 4 0.2696 0.0414 0.4066 1.0
C C57 4 0.2910 0.7015 0.2211 1.0
C C58 4 0.3123 0.7102 0.4679 1.0
C C59 4 0.3450 0.0368 0.2108 1.0
C C60 4 0.3741 0.7494 0.7695 1.0
C C61 4 0.3841 0.5105 0.0919 1.0
C C62 4 0.3863 0.6503 0.4390 1.0
C C63 4 0.4102 0.0427 0.4055 1.0
C C64 4 0.4147 0.1754 0.7260 1.0
C C65 4 0.4754 0.7304 0.7410 1.0
C C66 4 0.4861 0.0417 0.2127 1.0
C C67 4 0.4935 0.5184 0.9087 1.0
S S68 4 0.0374 0.2012 0.7307 1.0
S S69 4 0.0397 0.0299 0.7105 1.0
S S70 4 0.0891 0.6122 0.7867 1.0
S S71 4 0.0911 0.1809 0.9187 1.0
S S72 4 0.1941 0.0491 0.8010 1.0
S S73 4 0.2404 0.1988 0.3160 1.0
S S74 4 0.3694 0.2084 0.5028 1.0
S S75 4 0.4141 0.1360 0.8990 1.0
N N76 4 0.2435 0.0338 0.1369 1.0
N N77 4 0.2673 0.7002 0.0342 1.0
N N78 4 0.3445 0.6928 0.1665 1.0
N N79 4 0.3658 0.7486 0.0270 1.0
N N80 4 0.3948 0.5867 0.0950 1.0
N N81 4 0.4590 0.7352 0.1775 1.0
N N82 4 0.4791 0.1097 0.4027 1.0
]
|
[0.41,0.438,0.212,0.322,0.445,0.575,0.506,0.243,0.345,0.498,0.399,0.431,0.511,0.426,0.499,0.165,0.454,0.372,0.581,0.307,1.0,0.751,0.603,0.598,0.475,0.436,0.414,0.411,0.403,0.399,0.396,0.373,0.371,0.37,0.358,0.354,0.351,0.315,0.303,0.29]
|
COD
|
2226897
|
C10H32CoN6O16S2
|
data_[Co4H128C40S8N24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.6219]
_cell_length_b [14.4347]
_cell_length_c [24.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoH32C10S2(N3O8)2]
_chemical_formula_sum '[Co4 H128 C40 S8 N24 O64]'
_cell_volume [2366.5925]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0140 0.6963 0.8039 1.0
H H2 8 0.0140 0.6808 0.4945 1.0
H H3 8 0.0170 0.1940 0.7507 1.0
H H4 8 0.0420 0.6492 0.0587 1.0
H H5 8 0.0490 0.1080 0.5781 1.0
H H6 8 0.0590 0.7150 0.4456 1.0
H H7 8 0.0770 0.1776 0.3007 1.0
H H8 8 0.1120 0.1719 0.1425 1.0
H H9 8 0.1600 0.5580 0.4558 1.0
H H10 8 0.1640 0.0558 0.3536 1.0
H H11 8 0.1650 0.0325 0.9463 1.0
H H12 8 0.2060 0.0146 0.1475 1.0
H H13 8 0.2240 0.6368 0.0352 1.0
H H14 8 0.2310 0.5311 0.8305 1.0
H H15 8 0.2320 0.5617 0.7324 1.0
H H16 8 0.2360 0.0990 0.5680 1.0
C C17 8 0.0825 0.1897 0.2225 1.0
C C18 8 0.1198 0.1398 0.1754 1.0
C C19 8 0.1600 0.0552 0.2761 1.0
C C20 8 0.1737 0.0471 0.1797 1.0
C C21 8 0.1945 0.0037 0.2293 1.0
S S22 8 0.1317 0.1968 0.8833 1.0
N N23 8 0.0260 0.2206 0.7236 1.0
N N24 8 0.1040 0.1459 0.2711 1.0
N N25 8 0.1721 0.0202 0.3263 1.0
O O26 8 0.0096 0.6691 0.4636 1.0
O O27 8 0.0210 0.1493 0.9276 1.0
O O28 8 0.0659 0.2053 0.3800 1.0
O O29 8 0.0924 0.1502 0.8317 1.0
O O30 8 0.1003 0.6254 0.0316 1.0
O O31 8 0.1279 0.0725 0.5650 1.0
O O32 8 0.1485 0.6940 0.8949 1.0
O O33 8 0.2348 0.5115 0.4535 1.0
]
|
[0.415,0.757,0.21,0.307,0.257,0.802,0.587,0.517,0.276,0.299,0.33,0.508,0.33,0.181,0.64,0.168,0.425,0.312,0.518,0.527,1.0,0.494,0.486,0.481,0.32,0.3,0.3,0.288,0.284,0.283,0.28,0.27,0.267,0.266,0.256,0.234,0.233,0.208,0.206,0.204]
|
COD
|
2240127
|
C16H17NO2S
|
data_[H68C64S4N4O8]
loop_
_atom_type_symbol
_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 [8.2176]
_cell_length_b [8.0468]
_cell_length_c [22.6001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16SNO2]
_chemical_formula_sum '[H68 C64 S4 N4 O8]'
_cell_volume [1456.1870]
_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 0.0031 0.1745 0.1187 1.0
H H1 4 0.0595 0.5520 0.6839 1.0
H H2 4 0.1248 0.7042 0.5186 1.0
H H3 4 0.1549 0.2043 0.7349 1.0
H H4 4 0.1815 0.6915 0.9664 1.0
H H5 4 0.2334 0.5957 0.1106 1.0
H H6 4 0.2463 0.1758 0.5782 1.0
H H7 4 0.2594 0.1667 0.4384 1.0
H H8 4 0.2711 0.7015 0.8325 1.0
H H9 4 0.3105 0.1967 0.2205 1.0
H H10 4 0.3153 0.1040 0.0022 1.0
H H11 4 0.3156 0.7004 0.5131 1.0
H H12 4 0.3281 0.0799 0.8202 1.0
H H13 4 0.3843 0.7161 0.7098 1.0
H H14 4 0.4008 0.0426 0.7614 1.0
H H15 4 0.4010 0.6398 0.6461 1.0
H H16 4 0.4932 0.1735 0.1078 1.0
C C17 4 0.0169 0.0630 0.8543 1.0
C C18 4 0.0509 0.5714 0.3930 1.0
C C19 4 0.0940 0.2132 0.8712 1.0
C C20 4 0.1619 0.5582 0.4482 1.0
C C21 4 0.1993 0.7057 0.4903 1.0
C C22 4 0.2060 0.2300 0.9266 1.0
C C23 4 0.2383 0.0936 0.9642 1.0
C C24 4 0.2621 0.2411 0.2536 1.0
C C25 4 0.3358 0.5366 0.1217 1.0
C C26 4 0.3424 0.1253 0.6029 1.0
C C27 4 0.3713 0.6396 0.8452 1.0
C C28 4 0.3768 0.0264 0.3286 1.0
C C29 4 0.3800 0.1313 0.7892 1.0
C C30 4 0.4572 0.7110 0.6804 1.0
C C31 4 0.4749 0.6162 0.1567 1.0
C C32 4 0.4888 0.2140 0.6200 1.0
S S33 4 0.0615 0.1190 0.3201 1.0
N N34 4 0.2302 0.1025 0.2922 1.0
O O35 4 0.0509 0.5281 0.8542 1.0
O O36 4 0.0717 0.6616 0.2295 1.0
]
|
[0.245,0.261,0.193,0.305,0.261,0.294,0.374,0.089,0.23,0.179,0.13,0.478,0.272,0.229,0.311,0.256,0.181,0.396,0.269,0.339,1.0,0.725,0.535,0.448,0.433,0.433,0.327,0.324,0.279,0.232,0.232,0.194,0.193,0.193,0.192,0.191,0.183,0.179,0.175,0.173]
|
COD
|
2221743
|
C24H23NO3
|
data_[H92C96N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2332]
_cell_length_b [10.3574]
_cell_length_c [16.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H23C24NO3]
_chemical_formula_sum '[H92 C96 N4 O12]'
_cell_volume [1923.5008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0094 0.6931 0.5087 1.0
H H1 4 0.0277 0.5802 0.4521 1.0
H H2 4 0.0476 0.1315 0.6551 1.0
H H3 4 0.0737 0.1900 0.2454 1.0
H H4 4 0.0896 0.7130 0.4629 1.0
H H5 4 0.0982 0.5699 0.2262 1.0
H H6 4 0.1423 0.0889 0.4036 1.0
H H7 4 0.1733 0.5915 0.3866 1.0
H H8 4 0.1779 0.7417 0.6771 1.0
H H9 4 0.2029 0.6295 0.8006 1.0
H H10 4 0.2277 0.1044 0.5650 1.0
H H11 4 0.2297 0.0613 0.2124 1.0
H H12 4 0.2306 0.7150 0.1117 1.0
H H13 4 0.2491 0.6306 0.9588 1.0
H H14 4 0.2835 0.5965 0.5393 1.0
H H15 4 0.3486 0.0806 0.8033 1.0
H H16 4 0.3585 0.0941 0.2843 1.0
H H17 4 0.3780 0.5579 0.3482 1.0
H H18 4 0.3971 0.0628 0.9132 1.0
H H19 4 0.3973 0.7134 0.7160 1.0
H H20 4 0.4212 0.1846 0.4662 1.0
H H21 4 0.4364 0.6594 0.0756 1.0
H H22 4 0.4663 0.1855 0.6235 1.0
C C23 4 0.0638 0.6521 0.4938 1.0
C C24 4 0.0785 0.1237 0.7207 1.0
C C25 4 0.0940 0.2295 0.7746 1.0
C C26 4 0.1087 0.0029 0.7635 1.0
C C27 4 0.1407 0.2206 0.8748 1.0
C C28 4 0.1535 0.5098 0.3595 1.0
C C29 4 0.1625 0.1698 0.4322 1.0
C C30 4 0.1708 0.0978 0.9190 1.0
C C31 4 0.2122 0.1786 0.5282 1.0
C C32 4 0.2186 0.0876 0.0202 1.0
C C33 4 0.2210 0.7128 0.6458 1.0
C C34 4 0.2402 0.1991 0.0719 1.0
C C35 4 0.2530 0.5399 0.5710 1.0
C C36 4 0.2791 0.6412 0.8472 1.0
C C37 4 0.3035 0.0838 0.2173 1.0
C C38 4 0.3069 0.6417 0.9422 1.0
C C39 4 0.3384 0.6591 0.7189 1.0
C C40 4 0.3428 0.5242 0.6762 1.0
C C41 4 0.3632 0.6578 0.8210 1.0
C C42 4 0.4003 0.0313 0.8581 1.0
C C43 4 0.4182 0.6585 0.0118 1.0
C C44 4 0.4641 0.0019 0.1951 1.0
C C45 4 0.4754 0.6742 0.8926 1.0
C C46 4 0.4974 0.1741 0.5132 1.0
N N47 4 0.1615 0.6069 0.5809 1.0
O O48 4 0.2928 0.2034 0.1690 1.0
O O49 4 0.4638 0.5545 0.2354 1.0
O O50 4 0.4837 0.5443 0.6273 1.0
]
|
[0.533,0.259,0.295,0.313,0.429,0.735,0.227,0.343,0.358,0.208,0.275,0.471,0.266,0.237,0.124,0.512,0.197,0.19,0.411,0.275,1.0,0.967,0.92,0.709,0.676,0.539,0.495,0.455,0.433,0.405,0.374,0.366,0.365,0.333,0.32,0.27,0.263,0.263,0.26,0.232]
|
COD
|
2205534
|
C15H16FeO2
|
data_[Fe2H32C30O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8067]
_cell_length_b [12.7007]
_cell_length_c [8.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeH16C15O2]
_chemical_formula_sum '[Fe2 H32 C30 O4]'
_cell_volume [634.5441]
_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 0.1405 0.0995 0.1163 1.0
H H1 2 0.0017 0.6240 0.6080 1.0
H H2 2 0.0061 0.7837 0.7768 1.0
H H3 2 0.0729 0.9326 0.3805 1.0
H H4 2 0.0981 0.1555 0.8148 1.0
H H5 2 0.1478 0.8898 0.0736 1.0
H H6 2 0.1793 0.9243 0.5587 1.0
H H7 2 0.1901 0.7666 0.3699 1.0
H H8 2 0.2393 0.4727 0.9116 1.0
H H9 2 0.2711 0.6375 0.0720 1.0
H H10 2 0.3039 0.5658 0.4398 1.0
H H11 2 0.3501 0.0023 0.9039 1.0
H H12 2 0.3579 0.2848 0.1079 1.0
H H13 2 0.3723 0.7774 0.5250 1.0
H H14 2 0.3749 0.4611 0.3649 1.0
H H15 2 0.3991 0.6291 0.7884 1.0
H H16 2 0.4789 0.0638 0.6454 1.0
C C17 2 0.0626 0.1014 0.8788 1.0
C C18 2 0.0899 0.9517 0.0247 1.0
C C19 2 0.1125 0.2338 0.2410 1.0
C C20 2 0.1156 0.1440 0.3373 1.0
C C21 2 0.1274 0.4984 0.9668 1.0
C C22 2 0.1453 0.5912 0.0572 1.0
C C23 2 0.2035 0.0154 0.9293 1.0
C C24 2 0.2141 0.9186 0.4542 1.0
C C25 2 0.3104 0.8112 0.4271 1.0
C C26 2 0.3182 0.2348 0.1768 1.0
C C27 2 0.3300 0.0896 0.3358 1.0
C C28 2 0.4114 0.9956 0.4300 1.0
C C29 2 0.4328 0.5242 0.4184 1.0
C C30 2 0.4552 0.1467 0.2350 1.0
C C31 2 0.4990 0.8314 0.3350 1.0
O O32 2 0.4021 0.2702 0.7374 1.0
O O33 2 0.4430 0.4335 0.6615 1.0
]
|
[0.189,0.229,0.229,0.222,0.19,0.32,0.242,0.138,0.722,0.278,0.242,0.275,0.278,0.246,0.236,0.138,0.722,0.445,0.624,0.31,1.0,0.347,0.319,0.283,0.272,0.218,0.218,0.215,0.212,0.208,0.208,0.205,0.205,0.202,0.202,0.199,0.184,0.161,0.151,0.149]
|
COD
|
2011162
|
C11H10INO2
|
data_[H40C44I4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5820]
_cell_length_b [19.1900]
_cell_length_c [8.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11INO2]
_chemical_formula_sum '[H40 C44 I4 N4 O8]'
_cell_volume [1113.6963]
_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 0.1646 0.1311 0.8200 1.0
H H1 4 0.1983 0.0485 0.6240 1.0
H H2 4 0.2043 0.1017 0.1110 1.0
H H3 4 0.2154 0.6484 0.9044 1.0
H H4 4 0.2673 0.5680 0.2118 1.0
H H5 4 0.2807 0.7040 0.7989 1.0
H H6 4 0.3635 0.1830 0.6717 1.0
H H7 4 0.4084 0.2497 0.0871 1.0
H H8 4 0.4518 0.1170 0.4715 1.0
H H9 4 0.4901 0.6855 0.0991 1.0
C C10 4 0.1936 0.0839 0.8586 1.0
C C11 4 0.2123 0.0350 0.7412 1.0
C C12 4 0.2151 0.0672 0.0297 1.0
C C13 4 0.2525 0.5334 0.2912 1.0
C C14 4 0.2528 0.5009 0.5792 1.0
C C15 4 0.2714 0.5510 0.4617 1.0
C C16 4 0.2750 0.5359 0.7469 1.0
C C17 4 0.3032 0.6194 0.5531 1.0
C C18 4 0.3097 0.6592 0.8541 1.0
C C19 4 0.3652 0.2031 0.5643 1.0
C C20 4 0.4992 0.1633 0.5028 1.0
I I21 4 0.0868 0.2024 0.3761 1.0
N N22 4 0.3020 0.6062 0.7213 1.0
O O23 4 0.2681 0.5120 0.8820 1.0
O O24 4 0.3252 0.6753 0.4959 1.0
]
|
[0.499,0.345,0.444,0.484,0.674,0.784,0.655,0.296,0.743,0.172,0.242,0.184,0.164,0.84,0.565,0.253,0.296,0.463,0.394,0.326,1.0,0.848,0.831,0.77,0.738,0.672,0.666,0.657,0.637,0.62,0.602,0.601,0.586,0.559,0.534,0.528,0.511,0.506,0.496,0.495]
|
COD
|
2209546
|
C18H18O7
|
data_[H72C72O28]
loop_
_atom_type_symbol
_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 [5.2764]
_cell_length_b [11.5152]
_cell_length_c [26.6390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H18C18O7]
_chemical_formula_sum '[H72 C72 O28]'
_cell_volume [1618.5537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0118 0.8139 0.5222 1.0
H H1 4 0.0226 0.5603 0.0493 1.0
H H2 4 0.0339 0.4096 0.2466 1.0
H H3 4 0.0415 0.6078 0.6535 1.0
H H4 4 0.0510 0.8180 0.9816 1.0
H H5 4 0.0547 0.2343 0.3236 1.0
H H6 4 0.0598 0.4255 0.0455 1.0
H H7 4 0.0740 0.1810 0.5971 1.0
H H8 4 0.0972 0.5064 0.6158 1.0
H H9 4 0.1245 0.6787 0.1361 1.0
H H10 4 0.1261 0.7933 0.3556 1.0
H H11 4 0.1268 0.8044 0.7244 1.0
H H12 4 0.1363 0.9883 0.4895 1.0
H H13 4 0.1534 0.2866 0.7097 1.0
H H14 4 0.1697 0.1626 0.3681 1.0
H H15 4 0.1831 0.0441 0.8735 1.0
H H16 4 0.1878 0.6088 0.8124 1.0
H H17 4 0.2460 0.7380 0.9531 1.0
C C18 4 0.0028 0.9587 0.6985 1.0
C C19 4 0.0077 0.8626 0.7300 1.0
C C20 4 0.0119 0.0711 0.8771 1.0
C C21 4 0.0189 0.6368 0.3826 1.0
C C22 4 0.0253 0.4951 0.0268 1.0
C C23 4 0.0297 0.1687 0.3453 1.0
C C24 4 0.0548 0.5507 0.4188 1.0
C C25 4 0.0999 0.9477 0.0833 1.0
C C26 4 0.1114 0.3276 0.9535 1.0
C C27 4 0.1529 0.4676 0.2525 1.0
C C28 4 0.1535 0.2460 0.9153 1.0
C C29 4 0.1581 0.7379 0.3802 1.0
C C30 4 0.1598 0.5638 0.2217 1.0
C C31 4 0.1611 0.3515 0.7305 1.0
C C32 4 0.1793 0.5436 0.7919 1.0
C C33 4 0.1810 0.9677 0.6564 1.0
C C34 4 0.2051 0.0540 0.6218 1.0
C C35 4 0.2472 0.5720 0.4550 1.0
O O36 4 0.0008 0.6521 0.5828 1.0
O O37 4 0.0136 0.0666 0.3161 1.0
O O38 4 0.0506 0.1479 0.6228 1.0
O O39 4 0.0826 0.8610 0.0555 1.0
O O40 4 0.1077 0.7843 0.9531 1.0
O O41 4 0.1614 0.1262 0.1539 1.0
O O42 4 0.2184 0.5119 0.9899 1.0
]
|
[0.295,0.277,0.254,0.315,0.113,0.171,0.204,0.377,0.175,0.239,0.312,0.204,0.487,0.226,0.277,0.494,0.518,0.254,0.394,0.304,1.0,0.924,0.891,0.651,0.563,0.56,0.296,0.287,0.286,0.255,0.248,0.206,0.189,0.186,0.18,0.176,0.174,0.165,0.163,0.163]
|
COD
|
2012462
|
C15H13ClO4
|
data_[H26C30Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2648]
_cell_length_b [7.4705]
_cell_length_c [13.5855]
_cell_angle_alpha [90.1799]
_cell_angle_beta [99.8452]
_cell_angle_gamma [109.5760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C15ClO4]
_chemical_formula_sum '[H26 C30 Cl2 O8]'
_cell_volume [683.0078]
_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 0.0161 0.3857 0.3592 0.5
H H1 2 0.0356 0.2812 0.4820 0.5
H H2 2 0.0562 0.6584 0.5359 0.5
H H3 2 0.0659 0.6061 0.5973 0.5
H H4 2 0.1079 0.3254 0.3770 0.5
H H5 2 0.1176 0.2731 0.4384 0.5
H H6 2 0.1197 0.2465 0.0439 1.0
H H7 2 0.1615 0.3789 0.9053 1.0
H H8 2 0.2080 0.4927 0.7486 1.0
H H9 2 0.2916 0.9749 0.5137 0.5
H H10 2 0.2982 0.6563 0.2301 1.0
H H11 2 0.3032 0.0576 0.1926 1.0
H H12 2 0.3238 0.8682 0.5313 0.5
H H13 2 0.3423 0.0838 0.5561 0.5
H H14 2 0.3434 0.7668 0.0718 1.0
H H15 2 0.4067 0.8705 0.5914 0.5
H H16 2 0.4252 0.0861 0.6162 0.5
H H17 2 0.4574 0.9795 0.6338 0.5
H H18 2 0.4735 0.1650 0.0629 1.0
C C19 2 0.0071 0.7068 0.5894 1.0
C C20 2 0.0522 0.0761 0.2200 1.0
C C21 2 0.0566 0.9609 0.3082 1.0
C C22 2 0.1172 0.8565 0.8081 1.0
C C23 2 0.1593 0.8931 0.6354 1.0
C C24 2 0.1996 0.1042 0.1660 1.0
C C25 2 0.2181 0.1957 0.0737 1.0
C C26 2 0.2705 0.3705 0.8780 1.0
C C27 2 0.2975 0.4380 0.7849 1.0
C C28 2 0.3360 0.9621 0.5848 1.0
C C29 2 0.3739 0.2103 0.0289 1.0
C C30 2 0.4020 0.2899 0.9325 1.0
C C31 2 0.4077 0.6503 0.2024 1.0
C C32 2 0.4360 0.7163 0.1087 1.0
C C33 2 0.4559 0.4250 0.7453 1.0
Cl Cl34 2 0.4833 0.5051 0.6266 1.0
O O35 2 0.0719 0.0403 0.6303 1.0
O O36 2 0.1594 0.8628 0.3261 1.0
O O37 2 0.1626 0.7951 0.8870 1.0
O O38 2 0.2361 0.8733 0.7389 1.0
]
|
[0.327,0.235,0.577,0.257,0.575,0.456,0.552,0.296,0.523,0.348,0.505,0.279,0.164,0.49,0.269,0.512,0.356,0.998,0.641,0.433,1.0,0.86,0.851,0.65,0.584,0.468,0.467,0.4,0.393,0.351,0.35,0.347,0.294,0.266,0.258,0.254,0.245,0.238,0.237,0.235]
|
COD
|
2214615
|
C6H9NO4S
|
data_[H36C24S4N4O16]
loop_
_atom_type_symbol
_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 [10.2270]
_cell_length_b [7.1414]
_cell_length_c [11.4610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C6SNO4]
_chemical_formula_sum '[H36 C24 S4 N4 O16]'
_cell_volume [823.9217]
_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 0.0222 0.7350 0.0683 1.0
H H1 4 0.0410 0.1279 0.8700 1.0
H H2 4 0.0679 0.1830 0.3620 1.0
H H3 4 0.1061 0.2170 0.9664 1.0
H H4 4 0.2415 0.0509 0.1660 1.0
H H5 4 0.3220 0.5860 0.2271 1.0
H H6 4 0.3600 0.2316 0.4530 1.0
H H7 4 0.4185 0.6626 0.0440 1.0
H H8 4 0.4563 0.0167 0.2698 1.0
C C9 4 0.3489 0.7216 0.3845 1.0
C C10 4 0.3859 0.1393 0.1124 1.0
C C11 4 0.3860 0.6237 0.2908 1.0
C C12 4 0.4237 0.2332 0.0175 1.0
C C13 4 0.4439 0.7257 0.9807 1.0
C C14 4 0.4814 0.0825 0.2073 1.0
S S15 4 0.1835 0.7031 0.8770 1.0
N N16 4 0.0470 0.2327 0.9053 1.0
O O17 4 0.0970 0.6423 0.3339 1.0
O O18 4 0.1660 0.5465 0.7929 1.0
O O19 4 0.1706 0.6392 0.9948 1.0
O O20 4 0.2536 0.1054 0.1059 1.0
]
|
[0.196,0.329,0.379,0.42,0.223,0.526,0.286,0.639,0.318,0.751,0.475,0.733,0.537,0.353,0.445,0.223,0.629,0.453,0.198,0.578,1.0,0.882,0.849,0.77,0.758,0.752,0.749,0.726,0.721,0.657,0.596,0.583,0.571,0.571,0.508,0.458,0.448,0.429,0.425,0.423]
|
COD
|
2017707
|
C13H12N4O7
|
data_[H48C52N16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6501]
_cell_length_b [16.4813]
_cell_length_c [7.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13N4O7]
_chemical_formula_sum '[H48 C52 N16 O28]'
_cell_volume [1450.5079]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0042 0.5642 0.2243 1.0
H H1 4 0.1891 0.1430 0.8214 1.0
H H2 4 0.2550 0.6970 0.9400 1.0
H H3 4 0.2590 0.7420 0.5970 1.0
H H4 4 0.3110 0.6740 0.1250 1.0
H H5 4 0.3115 0.1708 0.1323 1.0
H H6 4 0.3383 0.1902 0.6109 1.0
H H7 4 0.3675 0.6317 0.5243 1.0
H H8 4 0.4187 0.5866 0.8787 1.0
H H9 4 0.4496 0.0745 0.5503 1.0
H H10 4 0.4540 0.5875 0.0869 1.0
H H11 4 0.4565 0.0802 0.0622 1.0
C C12 4 0.0069 0.5076 0.2478 1.0
C C13 4 0.0156 0.1588 0.8107 1.0
C C14 4 0.0917 0.5365 0.7440 1.0
C C15 4 0.0974 0.6229 0.7171 1.0
C C16 4 0.1120 0.0330 0.7752 1.0
C C17 4 0.1170 0.1161 0.8051 1.0
C C18 4 0.3824 0.1911 0.0964 1.0
C C19 4 0.3990 0.2258 0.5852 1.0
C C20 4 0.4124 0.7489 0.0022 1.0
C C21 4 0.4272 0.6674 0.4951 1.0
C C22 4 0.4686 0.1371 0.0556 1.0
C C23 4 0.4783 0.6025 0.9702 1.0
C C24 4 0.4968 0.6931 0.9630 1.0
N N25 4 0.0252 0.2473 0.8351 1.0
N N26 4 0.2024 0.0066 0.2703 1.0
N N27 4 0.2180 0.5123 0.2659 1.0
N N28 4 0.2996 0.7175 0.0498 1.0
O O29 4 0.0473 0.7183 0.0808 1.0
O O30 4 0.1052 0.2176 0.2711 1.0
O O31 4 0.1923 0.6621 0.7315 1.0
O O32 4 0.2095 0.5870 0.2414 1.0
O O33 4 0.2192 0.0506 0.4019 1.0
O O34 4 0.2712 0.5021 0.6554 1.0
O O35 4 0.3105 0.0238 0.7795 1.0
]
|
[0.177,0.177,0.207,0.324,0.288,0.342,0.2,0.119,0.755,0.618,0.551,0.239,0.192,0.626,0.467,0.332,0.809,0.43,0.761,0.715,1.0,0.724,0.443,0.416,0.408,0.348,0.278,0.259,0.22,0.211,0.193,0.19,0.182,0.179,0.155,0.13,0.117,0.109,0.107,0.105]
|
COD
|
2237347
|
C24H26O
|
data_[H104C96O4]
loop_
_atom_type_symbol
_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 [8.0140]
_cell_length_b [15.4720]
_cell_length_c [16.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C24O]
_chemical_formula_sum '[H104 C96 O4]'
_cell_volume [1954.5949]
_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 0.0077 0.5009 0.0761 1.0
H H1 4 0.0159 0.6252 0.2422 1.0
H H2 4 0.0561 0.7376 0.0775 1.0
H H3 4 0.0901 0.6655 0.6056 1.0
H H4 4 0.0987 0.0733 0.7882 1.0
H H5 4 0.1389 0.5562 0.5115 1.0
H H6 4 0.1445 0.5791 0.4205 1.0
H H7 4 0.1522 0.1443 0.1144 1.0
H H8 4 0.1536 0.1170 0.0238 1.0
H H9 4 0.1558 0.1159 0.5769 1.0
H H10 4 0.1587 0.2441 0.2611 1.0
H H11 4 0.1923 0.2131 0.0537 1.0
H H12 4 0.2441 0.7225 0.5956 1.0
H H13 4 0.2677 0.5696 0.8086 1.0
H H14 4 0.2846 0.5650 0.1317 1.0
H H15 4 0.2969 0.6094 0.5006 1.0
H H16 4 0.3026 0.6871 0.3912 1.0
H H17 4 0.3342 0.0374 0.4715 1.0
H H18 4 0.3701 0.0649 0.8928 1.0
H H19 4 0.4041 0.0099 0.1343 1.0
H H20 4 0.4224 0.2398 0.8694 1.0
H H21 4 0.4331 0.7308 0.2773 1.0
H H22 4 0.4374 0.2079 0.6567 1.0
H H23 4 0.4401 0.6705 0.7573 1.0
H H24 4 0.4444 0.0708 0.2653 1.0
H H25 4 0.4909 0.6564 0.0263 1.0
C C26 4 0.0172 0.5069 0.8703 1.0
C C27 4 0.0521 0.6623 0.9199 1.0
C C28 4 0.0731 0.6835 0.4798 1.0
C C29 4 0.0889 0.1314 0.3019 1.0
C C30 4 0.1051 0.5952 0.8766 1.0
C C31 4 0.1203 0.7111 0.5734 1.0
C C32 4 0.1250 0.1625 0.0564 1.0
C C33 4 0.1256 0.7445 0.9279 1.0
C C34 4 0.1370 0.0693 0.3648 1.0
C C35 4 0.1609 0.0055 0.6985 1.0
C C36 4 0.1727 0.5992 0.4779 1.0
C C37 4 0.1901 0.0436 0.7772 1.0
C C38 4 0.1940 0.2026 0.3035 1.0
C C39 4 0.2323 0.6133 0.8381 1.0
C C40 4 0.2523 0.7417 0.3876 1.0
C C41 4 0.2977 0.0791 0.4292 1.0
C C42 4 0.3007 0.5383 0.1838 1.0
C C43 4 0.3074 0.6943 0.8422 1.0
C C44 4 0.3517 0.2122 0.3681 1.0
C C45 4 0.3529 0.0388 0.8404 1.0
C C46 4 0.4029 0.1503 0.4304 1.0
C C47 4 0.4488 0.7121 0.8013 1.0
C C48 4 0.4628 0.5426 0.2458 1.0
C C49 4 0.4874 0.5053 0.3238 1.0
O O50 4 0.0752 0.1421 0.5428 1.0
]
|
[0.206,0.228,0.202,0.324,0.321,0.29,0.129,0.178,0.285,0.198,0.472,0.275,0.299,0.251,0.258,0.268,0.465,0.416,0.287,0.397,1.0,0.538,0.422,0.244,0.217,0.201,0.191,0.174,0.146,0.143,0.132,0.124,0.124,0.11,0.104,0.089,0.086,0.084,0.082,0.08]
|
COD
|
2211166
|
C8H5NO5
|
data_[H20C32N4O20]
loop_
_atom_type_symbol
_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 [7.4620]
_cell_length_b [14.1660]
_cell_length_c [7.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8NO5]
_chemical_formula_sum '[H20 C32 N4 O20]'
_cell_volume [764.3202]
_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 0.0240 0.1597 0.1750 1.0
H H1 4 0.1080 0.0469 0.9080 1.0
H H2 4 0.1170 0.1311 0.3940 1.0
H H3 4 0.3870 0.7099 0.3960 1.0
H H4 4 0.4660 0.5126 0.7760 1.0
C C5 4 0.1265 0.1694 0.2812 1.0
C C6 4 0.2154 0.0277 0.8579 1.0
C C7 4 0.2739 0.1938 0.7758 1.0
C C8 4 0.3257 0.1000 0.7842 1.0
C C9 4 0.3786 0.2363 0.2098 1.0
C C10 4 0.4118 0.6491 0.8431 1.0
C C11 4 0.4629 0.7445 0.8510 1.0
C C12 4 0.4895 0.0782 0.7219 1.0
N N13 4 0.2430 0.6254 0.9092 1.0
O O14 4 0.1271 0.2323 0.8333 1.0
O O15 4 0.1691 0.6871 0.9880 1.0
O O16 4 0.1829 0.5452 0.8843 1.0
O O17 4 0.2569 0.5545 0.3739 1.0
O O18 4 0.2979 0.1505 0.2228 1.0
]
|
[0.195,0.248,0.139,0.328,0.195,0.482,0.6,0.348,0.478,0.507,0.414,0.451,0.268,0.421,0.432,0.456,0.671,0.412,0.732,0.193,1.0,0.698,0.393,0.251,0.165,0.13,0.114,0.107,0.101,0.096,0.091,0.088,0.083,0.077,0.077,0.075,0.071,0.07,0.063,0.058]
|
COD
|
2229815
|
C14H36Cd2Cl8N4O2
|
data_[Cd4H72C28N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0318]
_cell_length_b [11.1440]
_cell_length_c [16.7371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH18C7N2Cl4O]
_chemical_formula_sum '[Cd4 H72 C28 N8 Cl16 O4]'
_cell_volume [1402.5017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.3580 0.1406 0.4355 1.0
H H1 4 0.0070 0.1985 0.5857 1.0
H H2 4 0.0103 0.2261 0.0068 1.0
H H3 4 0.0140 0.1014 0.1215 1.0
H H4 4 0.0468 0.7358 0.2656 1.0
H H5 4 0.1098 0.6546 0.6514 1.0
H H6 4 0.1277 0.5146 0.2866 1.0
H H7 4 0.1484 0.5735 0.4616 1.0
H H8 4 0.1586 0.6729 0.8351 1.0
H H9 4 0.2044 0.6408 0.0317 1.0
H H10 4 0.2073 0.6346 0.1763 1.0
H H11 4 0.2161 0.5587 0.7185 1.0
H H12 4 0.2862 0.0236 0.8689 1.0
H H13 4 0.3064 0.6236 0.6612 1.0
H H14 4 0.3305 0.6730 0.4083 1.0
H H15 4 0.3763 0.0191 0.7501 1.0
H H16 4 0.3922 0.6640 0.1909 1.0
H H17 4 0.4076 0.7063 0.7981 1.0
H H18 4 0.4879 0.5720 0.3200 1.0
C C19 4 0.0600 0.7453 0.4582 1.0
C C20 4 0.0973 0.6331 0.4175 1.0
C C21 4 0.1649 0.7469 0.8058 1.0
C C22 4 0.2248 0.6329 0.6911 1.0
C C23 4 0.2428 0.5392 0.3265 1.0
C C24 4 0.2911 0.7302 0.7575 1.0
C C25 4 0.3700 0.5548 0.2795 1.0
N N26 4 0.2221 0.6534 0.3696 1.0
N N27 4 0.3117 0.6542 0.2166 1.0
Cl Cl28 4 0.0553 0.0483 0.3959 1.0
Cl Cl29 4 0.3181 0.2310 0.2887 1.0
Cl Cl30 4 0.3738 0.1630 0.0100 1.0
Cl Cl31 4 0.4536 0.0296 0.5910 1.0
O O32 4 0.2240 0.7021 0.0094 1.0
]
|
[0.278,0.146,0.505,0.5,0.433,0.457,0.398,0.467,0.347,0.383,0.605,0.259,0.264,0.56,0.398,0.378,0.446,0.632,0.229,0.466,1.0,0.908,0.826,0.799,0.776,0.757,0.751,0.692,0.691,0.615,0.608,0.588,0.562,0.555,0.546,0.528,0.501,0.491,0.484,0.482]
|
COD
|
2216792
|
C10H9IO2S
|
data_[H18C20S2I2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1521]
_cell_length_b [8.2671]
_cell_length_c [8.6870]
_cell_angle_alpha [104.5850]
_cell_angle_beta [99.9200]
_cell_angle_gamma [97.6200]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C10SIO2]
_chemical_formula_sum '[H18 C20 S2 I2 O4]'
_cell_volume [548.5243]
_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 0.0369 0.0146 0.3481 1.0
H H1 2 0.0414 0.1285 0.8150 1.0
H H2 2 0.1168 0.8510 0.3047 1.0
H H3 2 0.1439 0.3164 0.4936 1.0
H H4 2 0.2823 0.5637 0.2413 1.0
H H5 2 0.3108 0.9570 0.8208 1.0
H H6 2 0.3470 0.0975 0.7327 1.0
H H7 2 0.4791 0.4252 0.1219 1.0
H H8 2 0.4834 0.0860 0.8787 1.0
C C9 2 0.0620 0.9306 0.2611 1.0
C C10 2 0.2573 0.3385 0.5464 1.0
C C11 2 0.3155 0.4566 0.6980 1.0
C C12 2 0.3697 0.1256 0.3272 1.0
C C13 2 0.3747 0.2544 0.4761 1.0
C C14 2 0.3963 0.5881 0.2925 1.0
C C15 2 0.3966 0.0215 0.7859 1.0
C C16 2 0.4560 0.7074 0.4411 1.0
C C17 2 0.4716 0.9044 0.6711 1.0
C C18 2 0.4861 0.4939 0.7772 1.0
S S19 2 0.1988 0.0322 0.1599 1.0
I I20 2 0.1409 0.5880 0.8042 1.0
O O21 2 0.1218 0.1740 0.1195 1.0
O O22 2 0.3610 0.8043 0.5303 1.0
]
|
[0.296,0.286,0.293,0.191,0.258,0.342,0.191,0.363,0.24,0.259,0.562,0.469,0.417,0.278,0.308,0.238,0.356,0.513,0.289,0.441,1.0,0.824,0.665,0.606,0.516,0.513,0.478,0.448,0.443,0.398,0.357,0.352,0.332,0.329,0.326,0.307,0.299,0.292,0.289,0.288]
|
COD
|
2229142
|
C15H17BrO2S
|
data_[H136C120S8Br8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1842]
_cell_length_b [9.0281]
_cell_length_c [26.6191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15SBrO2]
_chemical_formula_sum '[H136 C120 S8 Br8 O16]'
_cell_volume [2901.6898]
_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 0.0140 0.5454 0.2272 1.0
H H1 4 0.0166 0.1673 0.0489 1.0
H H2 4 0.0210 0.0790 0.2181 1.0
H H3 4 0.0634 0.6869 0.2587 1.0
H H4 4 0.0657 0.7411 0.8826 1.0
H H5 4 0.0730 0.0264 0.6189 1.0
H H6 4 0.0743 0.5818 0.3821 1.0
H H7 4 0.0789 0.6094 0.9707 1.0
H H8 4 0.0860 0.5820 0.6461 1.0
H H9 4 0.0908 0.7113 0.0205 1.0
H H10 4 0.0921 0.5734 0.4710 1.0
H H11 4 0.1960 0.2204 0.5599 1.0
H H12 4 0.2049 0.0629 0.2831 1.0
H H13 4 0.2439 0.5920 0.9199 1.0
H H14 4 0.2562 0.6070 0.6972 1.0
H H15 4 0.2594 0.5900 0.4195 1.0
H H16 4 0.2646 0.6095 0.0091 1.0
H H17 4 0.2675 0.0965 0.9948 1.0
H H18 4 0.2687 0.7134 0.5059 1.0
H H19 4 0.2700 0.0772 0.5763 1.0
H H20 4 0.2773 0.0192 0.0888 1.0
H H21 4 0.2813 0.1442 0.4899 1.0
H H22 4 0.3535 0.6853 0.9392 1.0
H H23 4 0.3643 0.5082 0.8381 1.0
H H24 4 0.3803 0.1373 0.9732 1.0
H H25 4 0.3963 0.0147 0.1228 1.0
H H26 4 0.4009 0.1474 0.5233 1.0
H H27 4 0.4125 0.5476 0.5369 1.0
H H28 4 0.4133 0.2260 0.6165 1.0
H H29 4 0.4223 0.0803 0.8825 1.0
H H30 4 0.4581 0.1867 0.7505 1.0
H H31 4 0.4655 0.5792 0.7777 1.0
H H32 4 0.4825 0.0985 0.0536 1.0
H H33 4 0.4921 0.0272 0.7739 1.0
C C34 4 0.0396 0.5838 0.2612 1.0
C C35 4 0.0652 0.6666 0.4540 1.0
C C36 4 0.0653 0.6977 0.1292 1.0
C C37 4 0.1004 0.6722 0.4011 1.0
C C38 4 0.1101 0.5572 0.1348 1.0
C C39 4 0.1114 0.7023 0.9859 1.0
C C40 4 0.1191 0.6769 0.6516 1.0
C C41 4 0.1338 0.0065 0.7850 1.0
C C42 4 0.2120 0.5437 0.1648 1.0
C C43 4 0.2188 0.6906 0.6814 1.0
C C44 4 0.2206 0.2179 0.8025 1.0
C C45 4 0.2250 0.5261 0.3182 1.0
C C46 4 0.2256 0.6832 0.4042 1.0
C C47 4 0.2362 0.6964 0.9887 1.0
C C48 4 0.2483 0.1335 0.3034 1.0
C C49 4 0.2629 0.6690 0.1877 1.0
C C50 4 0.2716 0.6857 0.9363 1.0
C C51 4 0.2729 0.1827 0.5664 1.0
C C52 4 0.2833 0.1108 0.8307 1.0
C C53 4 0.2871 0.0766 0.6815 1.0
C C54 4 0.3274 0.1960 0.5180 1.0
C C55 4 0.3376 0.2295 0.1092 1.0
C C56 4 0.3413 0.1425 0.0035 1.0
C C57 4 0.3423 0.0928 0.3356 1.0
C C58 4 0.3509 0.0674 0.0947 1.0
C C59 4 0.3726 0.0180 0.7129 1.0
C C60 4 0.3780 0.1512 0.8627 1.0
C C61 4 0.4044 0.1993 0.3642 1.0
C C62 4 0.4067 0.0575 0.0467 1.0
C C63 4 0.4728 0.0833 0.7424 1.0
S S64 4 0.2637 0.7036 0.3409 1.0
S S65 4 0.2754 0.2322 0.1678 1.0
Br Br66 4 0.0766 0.2221 0.4094 1.0
Br Br67 4 0.4676 0.6373 0.0923 1.0
O O68 4 0.1288 0.1557 0.7748 1.0
O O69 4 0.1560 0.1968 0.1551 1.0
O O70 4 0.3610 0.6331 0.2169 1.0
O O71 4 0.3869 0.7111 0.3464 1.0
]
|
[0.315,0.374,0.163,0.248,0.322,0.333,0.666,0.715,0.149,0.231,0.456,0.265,0.543,0.315,0.21,0.248,0.602,0.51,0.345,0.561,1.0,0.861,0.463,0.419,0.41,0.395,0.348,0.302,0.297,0.295,0.283,0.274,0.272,0.234,0.214,0.206,0.197,0.189,0.187,0.184]
|
COD
|
2012052
|
C7H12F3NO4
|
data_[H48C28N4O16F12.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0880]
_cell_length_b [11.9486]
_cell_length_c [15.0220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C7NO4F3]
_chemical_formula_sum '[H48 C28 N4 O16 F12.0]'
_cell_volume [1041.9412]
_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 0.1067 0.7570 1.0
H H1 4 0.0154 0.5409 0.8355 1.0
H H2 4 0.0265 0.0649 0.1608 1.0
H H3 4 0.0599 0.1303 0.2544 1.0
H H4 4 0.1322 0.6672 0.3363 1.0
H H5 4 0.1750 0.6530 0.5580 1.0
H H6 4 0.1962 0.1196 0.7073 1.0
H H7 4 0.2331 0.6229 0.1675 1.0
H H8 4 0.2941 0.0522 0.9019 1.0
H H9 4 0.4327 0.6495 0.2589 1.0
H H10 4 0.4432 0.5411 0.2016 1.0
H H11 4 0.4486 0.5530 0.4048 1.0
C C12 4 0.0511 0.6044 0.3018 1.0
C C13 4 0.0897 0.0685 0.7215 1.0
C C14 4 0.2036 0.2467 0.0096 1.0
C C15 4 0.3431 0.5909 0.2213 1.0
C C16 4 0.3635 0.1571 0.5029 1.0
C C17 4 0.3822 0.0121 0.8680 1.0
C C18 4 0.4232 0.5869 0.6389 1.0
N N19 4 0.2194 0.5273 0.2773 1.0
O O20 4 0.0110 0.2491 0.4463 0.38
O O21 4 0.0577 0.2250 0.9355 0.62
O O22 4 0.2429 0.2059 0.0881 0.62
O O23 4 0.2650 0.1781 0.0678 0.38
O O24 4 0.2901 0.6094 0.5555 1.0
O O25 4 0.3947 0.6194 0.7098 1.0
F F26 4 0.2699 0.0581 0.4947 0.38
F F27 4 0.2744 0.0628 0.5219 0.62
F F28 4 0.3904 0.1425 0.4209 0.62
F F29 4 0.4220 0.1724 0.4250 0.38
F F30 4 0.4261 0.6694 0.9393 0.62
F F31 4 0.4560 0.6448 0.9269 0.38
]
|
[0.301,0.263,0.215,0.237,0.426,0.449,0.222,0.239,0.548,0.414,0.162,0.336,0.276,0.317,0.371,0.456,0.218,0.606,0.224,0.332,1.0,0.814,0.796,0.58,0.569,0.513,0.486,0.454,0.435,0.395,0.382,0.372,0.352,0.323,0.316,0.314,0.277,0.256,0.254,0.249]
|
COD
|
2214199
|
C12H14O2S
|
data_[H28C24S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0314]
_cell_length_b [8.7673]
_cell_length_c [8.9017]
_cell_angle_alpha [97.7400]
_cell_angle_beta [108.7210]
_cell_angle_gamma [107.2890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C12SO2]
_chemical_formula_sum '[H28 C24 S2 O4]'
_cell_volume [548.1668]
_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 0.0237 0.6688 0.3437 1.0
H H1 2 0.0840 0.8789 0.9751 1.0
H H2 2 0.1121 0.0949 0.3451 1.0
H H3 2 0.1401 0.9846 0.4739 1.0
H H4 2 0.1804 0.3395 0.2212 1.0
H H5 2 0.1921 0.4523 0.5380 1.0
H H6 2 0.2873 0.1792 0.8341 1.0
H H7 2 0.3121 0.0072 0.2388 1.0
H H8 2 0.3148 0.1403 0.4868 1.0
H H9 2 0.3351 0.5818 0.4842 1.0
H H10 2 0.3392 0.8966 0.3671 1.0
H H11 2 0.3856 0.0954 0.9681 1.0
H H12 2 0.4148 0.5027 0.6306 1.0
H H13 2 0.4184 0.0840 0.7995 1.0
C C14 2 0.0168 0.7910 0.0096 1.0
C C15 2 0.0173 0.3325 0.7693 1.0
C C16 2 0.0790 0.7957 0.1768 1.0
C C17 2 0.1394 0.3372 0.1079 1.0
C C18 2 0.1751 0.4623 0.8850 1.0
C C19 2 0.1996 0.0496 0.4111 1.0
C C20 2 0.2314 0.4610 0.0499 1.0
C C21 2 0.2488 0.9398 0.2993 1.0
C C22 2 0.3101 0.6141 0.8823 1.0
C C23 2 0.3148 0.5425 0.5772 1.0
C C24 2 0.4005 0.1538 0.8841 1.0
C C25 2 0.4327 0.6902 0.0395 1.0
S S26 2 0.3190 0.7098 0.7223 1.0
O O27 2 0.1366 0.7345 0.6485 1.0
O O28 2 0.3888 0.5999 0.1454 1.0
]
|
[0.297,0.304,0.253,0.303,0.356,0.345,0.242,0.409,0.606,0.258,0.559,0.627,0.254,0.589,0.544,0.89,0.439,0.192,0.301,0.121,1.0,0.86,0.654,0.512,0.312,0.298,0.271,0.259,0.257,0.25,0.248,0.245,0.227,0.217,0.213,0.205,0.202,0.192,0.187,0.184]
|
COD
|
2232582
|
C16H17NO
|
data_[H68C64N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.9048]
_cell_length_b [9.0323]
_cell_length_c [9.6774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C16NO]
_chemical_formula_sum '[H68 C64 N4 O4]'
_cell_volume [1387.4532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0002 0.5202 0.7236 1.0
H H1 4 0.0010 0.6352 0.9641 1.0
H H2 4 0.1296 0.6708 0.9945 1.0
H H3 4 0.1335 0.1937 0.6165 1.0
H H4 4 0.1340 0.5353 0.3570 1.0
H H5 4 0.2297 0.5143 0.9266 1.0
H H6 4 0.2311 0.0128 0.1256 1.0
H H7 4 0.2638 0.1719 0.0924 1.0
H H8 4 0.2667 0.7331 0.2853 1.0
H H9 4 0.2670 0.0457 0.9816 1.0
H H10 4 0.3300 0.1898 0.3773 1.0
H H11 4 0.3865 0.6867 0.4360 1.0
H H12 4 0.3951 0.0684 0.3392 1.0
H H13 4 0.4201 0.1866 0.4531 1.0
H H14 4 0.4437 0.5501 0.4075 1.0
H H15 4 0.4448 0.0367 0.6557 1.0
H H16 4 0.4642 0.7054 0.3456 1.0
C C17 4 0.0165 0.6975 0.6017 1.0
C C18 4 0.0257 0.2169 0.4999 1.0
C C19 4 0.0262 0.0784 0.8456 1.0
C C20 4 0.1038 0.7282 0.6572 1.0
C C21 4 0.1066 0.2479 0.0479 1.0
C C22 4 0.1069 0.0453 0.8942 1.0
C C23 4 0.1490 0.1280 0.9968 1.0
C C24 4 0.2345 0.6335 0.1027 1.0
C C25 4 0.2355 0.0858 0.0543 1.0
C C26 4 0.2640 0.5369 0.0052 1.0
C C27 4 0.2857 0.6675 0.2201 1.0
C C28 4 0.3430 0.0264 0.5221 1.0
C C29 4 0.3647 0.6041 0.2405 1.0
C C30 4 0.3750 0.1269 0.4131 1.0
C C31 4 0.3921 0.5071 0.1415 1.0
C C32 4 0.4198 0.6398 0.3691 1.0
N N33 4 0.1522 0.6907 0.0754 1.0
O O34 4 0.1300 0.6825 0.7718 1.0
]
|
[0.331,0.243,0.309,0.198,0.956,0.232,0.165,0.333,0.434,0.352,0.124,0.443,0.397,0.251,0.559,0.463,0.37,0.398,0.252,0.165,1.0,0.963,0.852,0.691,0.536,0.42,0.391,0.353,0.346,0.298,0.295,0.265,0.262,0.259,0.257,0.224,0.201,0.175,0.172,0.166]
|
COD
|
2019010
|
C16H38Cl4In2O4Si2
|
data_[In4Si4H76C32Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3467]
_cell_length_b [10.4530]
_cell_length_c [16.7393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InSiH19C8(ClO)2]
_chemical_formula_sum '[In4 Si4 H76 C32 Cl8 O8]'
_cell_volume [1450.5300]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.3184 0.0590 0.0148 1.0
Si Si1 4 0.2781 0.6526 0.3905 1.0
H H2 4 0.0074 0.6765 0.9097 1.0
H H3 4 0.0221 0.6160 0.2545 1.0
H H4 4 0.0375 0.5652 0.4266 1.0
H H5 4 0.0770 0.6217 0.8314 1.0
H H6 4 0.0807 0.5349 0.9104 1.0
H H7 4 0.1078 0.7475 0.2350 1.0
H H8 4 0.1133 0.6277 0.1759 1.0
H H9 4 0.1875 0.0764 0.7963 1.0
H H10 4 0.1928 0.7225 0.0339 1.0
H H11 4 0.2676 0.5818 0.0315 1.0
H H12 4 0.2792 0.0631 0.7180 1.0
H H13 4 0.3756 0.5902 0.8315 1.0
H H14 4 0.3792 0.5030 0.9103 1.0
H H15 4 0.3802 0.0684 0.8052 1.0
H H16 4 0.3834 0.7041 0.0350 1.0
H H17 4 0.4063 0.7382 0.7461 1.0
H H18 4 0.4122 0.6407 0.1880 1.0
H H19 4 0.4848 0.1406 0.2251 1.0
H H20 4 0.4963 0.6243 0.9100 1.0
C C21 4 0.0907 0.6224 0.8903 1.0
C C22 4 0.1145 0.6541 0.2321 1.0
C C23 4 0.2586 0.6756 0.9211 1.0
C C24 4 0.2711 0.6086 0.2805 1.0
C C25 4 0.2773 0.6705 0.0138 1.0
C C26 4 0.2803 0.0382 0.7744 1.0
C C27 4 0.3893 0.5905 0.8904 1.0
C C28 4 0.4141 0.6683 0.2441 1.0
Cl Cl29 4 0.2169 0.5044 0.6354 1.0
Cl Cl30 4 0.2286 0.2431 0.4623 1.0
O O31 4 0.1388 0.5641 0.4333 1.0
O O32 4 0.4324 0.5811 0.4452 1.0
]
|
[0.238,0.496,0.517,0.499,0.409,0.373,0.439,0.58,0.29,0.702,0.279,0.188,0.651,0.57,0.244,0.472,0.903,0.433,0.467,0.515,1.0,0.777,0.595,0.53,0.521,0.481,0.479,0.438,0.431,0.424,0.406,0.4,0.397,0.387,0.382,0.373,0.37,0.37,0.355,0.351]
|
COD
|
2243083
|
C16H19N3O4S
|
data_[H76C64S4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.4150]
_cell_length_b [12.4021]
_cell_length_c [13.2305]
_cell_angle_alpha [71.9820]
_cell_angle_beta [89.8290]
_cell_angle_gamma [83.1140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C16SN3O4]
_chemical_formula_sum '[H76 C64 S4 N12 O16]'
_cell_volume [1767.1842]
_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 0.0221 0.8255 0.7262 1.0
H H1 2 0.0388 0.9394 0.6370 1.0
H H2 2 0.0938 0.7198 0.1987 1.0
H H3 2 0.1055 0.0656 0.0122 1.0
H H4 2 0.1142 0.2771 0.6262 1.0
H H5 2 0.1160 0.9015 0.7428 1.0
H H6 2 0.1200 0.9469 0.1015 1.0
H H7 2 0.1244 0.1209 0.7843 1.0
H H8 2 0.1298 0.3306 0.2931 1.0
H H9 2 0.1321 0.2359 0.8084 1.0
H H10 2 0.1363 0.8049 0.3237 1.0
H H11 2 0.1384 0.3572 0.1697 1.0
H H12 2 0.1529 0.4146 0.4174 1.0
H H13 2 0.1573 0.7696 0.9605 1.0
H H14 2 0.1658 0.6738 0.9055 1.0
H H15 2 0.1659 0.0797 0.4361 1.0
H H16 2 0.1914 0.9634 0.9975 1.0
H H17 2 0.1965 0.5003 0.5421 1.0
H H18 2 0.2103 0.7462 0.6984 1.0
H H19 2 0.2145 0.3022 0.0037 1.0
H H20 2 0.2288 0.8605 0.6105 1.0
H H21 2 0.2326 0.9853 0.3184 1.0
H H22 2 0.2378 0.3863 0.2349 1.0
H H23 2 0.2406 0.2993 0.6545 1.0
H H24 2 0.2468 0.1509 0.8134 1.0
H H25 2 0.2812 0.7132 0.9386 1.0
H H26 2 0.3793 0.6297 0.2139 1.0
H H27 2 0.3998 0.9734 0.8140 1.0
H H28 2 0.4020 0.3444 0.0564 1.0
H H29 2 0.4320 0.5853 0.6479 1.0
H H30 2 0.4403 0.2862 0.9698 1.0
H H31 2 0.4425 0.4236 0.3996 1.0
H H32 2 0.4516 0.0168 0.9018 1.0
H H33 2 0.4549 0.4499 0.2765 1.0
H H34 2 0.4612 0.8869 0.6960 1.0
H H35 2 0.4747 0.2028 0.4266 1.0
H H36 2 0.4779 0.4059 0.9619 1.0
H H37 2 0.4989 0.8955 0.8946 1.0
C C38 2 0.0785 0.8751 0.6916 1.0
C C39 2 0.0874 0.5015 0.2121 1.0
C C40 2 0.0951 0.4075 0.9074 1.0
C C41 2 0.1143 0.6745 0.2681 1.0
C C42 2 0.1184 0.5578 0.2941 1.0
C C43 2 0.1198 0.7684 0.5604 1.0
C C44 2 0.1397 0.7258 0.3427 1.0
C C45 2 0.1494 0.4937 0.3976 1.0
C C46 2 0.1546 0.3829 0.2290 1.0
C C47 2 0.1601 0.9996 0.0481 1.0
C C48 2 0.1697 0.6602 0.4444 1.0
C C49 2 0.1704 0.8107 0.6427 1.0
C C50 2 0.1716 0.1817 0.7774 1.0
C C51 2 0.1753 0.5449 0.4726 1.0
C C52 2 0.1897 0.2404 0.6610 1.0
C C53 2 0.2018 0.6998 0.9577 1.0
C C54 2 0.2034 0.6110 0.0642 1.0
C C55 2 0.2412 0.0860 0.4097 1.0
C C56 2 0.2432 0.1590 0.6069 1.0
C C57 2 0.2588 0.0354 0.0991 1.0
C C58 2 0.2811 0.0307 0.3386 1.0
C C59 2 0.3060 0.4150 0.9178 1.0
C C60 2 0.3141 0.1508 0.4411 1.0
C C61 2 0.3920 0.0410 0.2961 1.0
C C62 2 0.4112 0.7715 0.2331 1.0
C C63 2 0.4165 0.3577 0.9822 1.0
C C64 2 0.4253 0.1602 0.4034 1.0
C C65 2 0.4364 0.9754 0.2212 1.0
C C66 2 0.4636 0.1059 0.3304 1.0
C C67 2 0.4698 0.9728 0.8543 1.0
C C68 2 0.4898 0.4557 0.3403 1.0
C C69 2 0.4961 0.5780 0.3289 1.0
S S70 2 0.0722 0.5137 0.7847 1.0
S S71 2 0.4964 0.8301 0.3058 1.0
N N72 2 0.0057 0.3668 0.9562 1.0
N N73 2 0.0986 0.5792 0.1023 1.0
N N74 2 0.2067 0.3648 0.9514 1.0
N N75 2 0.3360 0.8384 0.1630 1.0
N N76 2 0.3386 0.9515 0.1606 1.0
N N77 2 0.4220 0.6555 0.2524 1.0
O O78 2 0.0175 0.7690 0.5412 0.68
O O79 2 0.0300 0.8160 0.5090 0.32
O O80 2 0.2036 0.7087 0.5212 1.0
O O81 2 0.2615 0.0573 0.6438 1.0
O O82 2 0.2674 0.1359 0.0887 1.0
O O83 2 0.2725 0.2154 0.5068 1.0
O O84 2 0.2954 0.5678 0.1165 1.0
O O85 2 0.3021 0.5008 0.8427 1.0
O O86 2 0.4397 0.3910 0.6161 1.0
]
|
[0.243,0.178,0.308,0.207,0.288,0.131,0.229,0.348,0.241,0.207,0.262,0.253,0.215,0.375,0.23,0.271,0.113,0.239,0.202,0.38,1.0,0.909,0.886,0.886,0.838,0.838,0.804,0.799,0.756,0.702,0.649,0.639,0.638,0.577,0.572,0.56,0.528,0.496,0.488,0.47]
|
COD
|
2213129
|
C12H25EuO20
|
data_[Eu2H50C24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2220]
_cell_length_b [10.3500]
_cell_length_c [16.6720]
_cell_angle_alpha [72.0800]
_cell_angle_beta [88.0600]
_cell_angle_gamma [70.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuH25(C3O5)4]
_chemical_formula_sum '[Eu2 H50 C24 O40]'
_cell_volume [1117.2891]
_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
[
Eu Eu0 2 0.3476 0.6202 0.7385 1.0
H H1 2 0.0072 0.6679 0.8380 1.0
H H2 2 0.0148 0.8523 0.2862 1.0
H H3 2 0.0233 0.2502 0.3645 1.0
H H4 2 0.0563 0.8114 0.8125 1.0
H H5 2 0.0657 0.5937 0.6291 1.0
H H6 2 0.1189 0.3237 0.5289 1.0
H H7 2 0.1383 0.5031 0.0824 1.0
H H8 2 0.1441 0.1453 0.8665 1.0
H H9 2 0.2005 0.3855 0.0367 1.0
H H10 2 0.2233 0.1017 0.5428 1.0
H H11 2 0.2261 0.3926 0.8517 1.0
H H12 2 0.2298 0.9238 0.8825 1.0
H H13 2 0.2670 0.5988 0.2480 1.0
H H14 2 0.2799 0.3486 0.7697 1.0
H H15 2 0.2865 0.9646 0.0707 1.0
H H16 2 0.3029 0.8475 0.4848 1.0
H H17 2 0.3112 0.4147 0.3582 1.0
H H18 2 0.3636 0.2615 0.3478 1.0
H H19 2 0.3721 0.6149 0.9152 1.0
H H20 2 0.3722 0.6608 0.1689 1.0
H H21 2 0.3856 0.3156 0.1657 1.0
H H22 2 0.4148 0.6407 0.4704 1.0
H H23 2 0.4507 0.1853 0.2494 1.0
H H24 2 0.4799 0.4558 0.9166 1.0
H H25 2 0.4873 0.8795 0.2942 1.0
C C26 2 0.0274 0.6560 0.3657 1.0
C C27 2 0.0889 0.2654 0.5787 1.0
C C28 2 0.1461 0.9997 0.6595 1.0
C C29 2 0.1577 0.1252 0.5880 1.0
C C30 2 0.1886 0.0857 0.9214 1.0
C C31 2 0.1894 0.1631 0.9833 1.0
C C32 2 0.2408 0.9461 0.9316 1.0
C C33 2 0.3137 0.8199 0.0084 1.0
C C34 2 0.3506 0.9891 0.3741 1.0
C C35 2 0.3563 0.8453 0.4335 1.0
C C36 2 0.4258 0.7151 0.4242 1.0
C C37 2 0.4819 0.3308 0.6480 1.0
O O38 2 0.0401 0.7380 0.7924 1.0
O O39 2 0.0462 0.0205 0.7225 1.0
O O40 2 0.0757 0.7253 0.2950 1.0
O O41 2 0.0777 0.5235 0.3906 1.0
O O42 2 0.0938 0.6791 0.6271 1.0
O O43 2 0.1428 0.2955 0.9575 1.0
O O44 2 0.1710 0.4023 0.0899 1.0
O O45 2 0.2112 0.4263 0.7910 1.0
O O46 2 0.2329 0.8792 0.6545 1.0
O O47 2 0.2367 0.0923 0.0623 1.0
O O48 2 0.2792 0.0943 0.3983 1.0
O O49 2 0.3366 0.8363 0.0792 1.0
O O50 2 0.3434 0.5770 0.2026 1.0
O O51 2 0.3504 0.6990 0.0005 1.0
O O52 2 0.3649 0.5390 0.8951 1.0
O O53 2 0.4159 0.3270 0.3614 1.0
O O54 2 0.4228 0.9976 0.3021 1.0
O O55 2 0.4379 0.4596 0.6422 1.0
O O56 2 0.4485 0.2383 0.7137 1.0
O O57 2 0.4955 0.2484 0.2040 1.0
]
|
[0.284,0.46,0.297,0.433,0.517,0.461,0.187,0.403,0.435,0.505,0.569,0.427,0.47,0.392,0.504,0.482,0.208,0.358,0.409,0.52,1.0,0.986,0.938,0.913,0.884,0.84,0.815,0.781,0.759,0.757,0.746,0.724,0.715,0.712,0.685,0.636,0.628,0.621,0.607,0.599]
|
COD
|
2008820
|
C17H14N2O
|
data_[H28C34N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2030]
_cell_length_b [7.6700]
_cell_length_c [12.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C17N2O]
_chemical_formula_sum '[H28 C34 N4 O2]'
_cell_volume [665.3666]
_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 0.0209 0.6876 0.4398 1.0
H H1 2 0.0549 0.0298 0.4120 1.0
H H2 2 0.0698 0.3730 0.1541 1.0
H H3 2 0.1152 0.3852 0.9740 1.0
H H4 2 0.1241 0.7945 0.7028 1.0
H H5 2 0.2070 0.7480 0.2480 1.0
H H6 2 0.2104 0.2532 0.7089 1.0
H H7 2 0.2630 0.5024 0.3833 1.0
H H8 2 0.3198 0.4216 0.4946 1.0
H H9 2 0.3562 0.9336 0.4122 1.0
H H10 2 0.3663 0.0943 0.2090 1.0
H H11 2 0.3915 0.6841 0.6543 1.0
H H12 2 0.3967 0.1095 0.0252 1.0
H H13 2 0.4288 0.1309 0.8571 1.0
C C14 2 0.0029 0.3412 0.9913 1.0
C C15 2 0.0246 0.8334 0.9012 1.0
C C16 2 0.1019 0.1497 0.5606 1.0
C C17 2 0.1387 0.7826 0.0946 1.0
C C18 2 0.1475 0.0549 0.4722 1.0
C C19 2 0.1926 0.7670 0.8708 1.0
C C20 2 0.2193 0.7561 0.7580 1.0
C C21 2 0.2400 0.1880 0.6497 1.0
C C22 2 0.3100 0.7181 0.0696 1.0
C C23 2 0.3280 0.9974 0.4723 1.0
C C24 2 0.3379 0.7096 0.9553 1.0
C C25 2 0.3784 0.6919 0.7287 1.0
C C26 2 0.4233 0.1291 0.6509 1.0
C C27 2 0.4551 0.6661 0.1593 1.0
C C28 2 0.4691 0.0331 0.5608 1.0
C C29 2 0.4770 0.1373 0.1891 1.0
C C30 2 0.4956 0.1461 0.0787 1.0
N N31 2 0.3483 0.4789 0.4390 1.0
N N32 2 0.4290 0.6669 0.2616 1.0
O O33 2 0.1029 0.7914 0.1985 1.0
]
|
[0.257,0.27,0.293,0.299,0.197,0.214,0.326,0.189,0.306,0.415,0.428,0.235,0.517,0.528,0.197,0.546,0.138,0.488,0.208,0.311,1.0,0.91,0.773,0.563,0.439,0.38,0.374,0.362,0.276,0.268,0.266,0.208,0.196,0.171,0.169,0.162,0.16,0.16,0.158,0.156]
|
COD
|
2014853
|
C12H17Cl3N4Zn
|
data_[Zn4H68C48N16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2540]
_cell_length_b [13.7260]
_cell_length_c [14.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH17C12N4Cl3]
_chemical_formula_sum '[Zn4 H68 C48 N16 Cl12]'
_cell_volume [1682.6000]
_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 0.0811 0.0394 0.7361 1.0
H H1 4 0.0117 0.7244 0.8367 1.0
H H2 4 0.0360 0.6746 0.5980 1.0
H H3 4 0.0400 0.1667 0.1950 1.0
H H4 4 0.0860 0.7184 0.1180 1.0
H H5 4 0.1030 0.1058 0.4800 1.0
H H6 4 0.2288 0.1244 0.0422 1.0
H H7 4 0.2517 0.6902 0.5148 1.0
H H8 4 0.2975 0.1177 0.3172 1.0
H H9 4 0.3225 0.6587 0.8215 1.0
H H10 4 0.3241 0.5872 0.5139 1.0
H H11 4 0.3248 0.6678 0.4384 1.0
H H12 4 0.3453 0.0505 0.5899 1.0
H H13 4 0.3624 0.6841 0.7306 1.0
H H14 4 0.3989 0.5797 0.7785 1.0
H H15 4 0.4087 0.0601 0.8767 1.0
H H16 4 0.4549 0.6645 0.0682 1.0
H H17 4 0.4741 0.1740 0.1553 1.0
C C18 4 0.1367 0.2409 0.4948 1.0
C C19 4 0.2048 0.2464 0.7779 1.0
C C20 4 0.2523 0.1906 0.0511 1.0
C C21 4 0.3213 0.1836 0.3298 1.0
C C22 4 0.3239 0.1169 0.5807 1.0
C C23 4 0.3345 0.6558 0.5053 1.0
C C24 4 0.3862 0.1262 0.8650 1.0
C C25 4 0.3962 0.6478 0.7923 1.0
C C26 4 0.3983 0.2205 0.1185 1.0
C C27 4 0.4394 0.1808 0.6350 1.0
C C28 4 0.4680 0.2114 0.3981 1.0
C C29 4 0.4946 0.6902 0.5812 1.0
N N30 4 0.0095 0.7358 0.5730 1.0
N N31 4 0.0568 0.2285 0.2100 1.0
N N32 4 0.1780 0.1468 0.5135 1.0
N N33 4 0.2384 0.1513 0.7963 1.0
Cl Cl34 4 0.0168 0.5074 0.6499 1.0
Cl Cl35 4 0.1175 0.5734 0.9173 1.0
Cl Cl36 4 0.2270 0.5835 0.2163 1.0
]
|
[0.285,0.262,0.424,0.179,0.312,0.362,0.304,0.337,0.13,0.567,0.341,0.207,0.574,0.143,0.492,0.621,0.755,0.52,0.339,0.297,1.0,0.74,0.519,0.384,0.331,0.297,0.296,0.283,0.277,0.261,0.259,0.252,0.228,0.221,0.211,0.208,0.207,0.192,0.19,0.19]
|
COD
|
2202353
|
C2H8N4O4Se
|
data_[H16C4Se2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7643]
_cell_length_b [7.9045]
_cell_length_c [8.2612]
_cell_angle_alpha [63.0210]
_cell_angle_beta [81.4140]
_cell_angle_gamma [72.2000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H8C2Se(NO)4]
_chemical_formula_sum '[H16 C4 Se2 N8 O8]'
_cell_volume [374.7696]
_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 0.0334 0.3503 0.4224 1.0
H H1 2 0.0406 0.1430 0.1221 1.0
H H2 2 0.1293 0.9478 0.7749 1.0
H H3 2 0.1853 0.6112 0.6244 1.0
H H4 2 0.2431 0.5226 0.2430 1.0
H H5 2 0.3113 0.0448 0.4274 1.0
H H6 2 0.4543 0.8237 0.8974 1.0
H H7 2 0.4931 0.6526 0.0797 1.0
C C8 2 0.0415 0.4399 0.8131 1.0
C C9 2 0.2143 0.7331 0.0024 1.0
Se Se10 2 0.4614 0.2288 0.5962 1.0
N N11 2 0.0675 0.5838 0.6529 1.0
N N12 2 0.0864 0.8605 0.8700 1.0
N N13 2 0.1542 0.5944 0.1572 1.0
N N14 2 0.4101 0.7369 0.9919 1.0
O O15 2 0.1792 0.3406 0.9263 1.0
O O16 2 0.2742 0.1347 0.5863 1.0
O O17 2 0.3235 0.9808 0.3476 1.0
O O18 2 0.4942 0.6345 0.6198 1.0
]
|
[0.299,0.339,0.202,0.366,0.26,0.261,0.438,0.264,0.601,0.366,0.483,0.591,0.55,0.677,0.204,0.367,0.376,0.723,0.237,0.292,1.0,0.546,0.533,0.367,0.366,0.343,0.308,0.298,0.262,0.254,0.25,0.242,0.238,0.237,0.236,0.233,0.231,0.227,0.227,0.22]
|
COD
|
2222230
|
C42H32O4SSn2
|
data_[Sn4H64C84S2O8]
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
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 [10.1302]
_cell_length_b [18.6990]
_cell_length_c [10.3584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn2H32C42SO4]
_chemical_formula_sum '[Sn4 H64 C84 S2 O8]'
_cell_volume [1863.8351]
_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
[
Sn Sn0 4 0.3400 0.5718 0.7170 1.0
H H1 4 0.0244 0.1788 0.1899 1.0
H H2 4 0.0691 0.7116 0.8207 1.0
H H3 4 0.0733 0.5927 0.4699 1.0
H H4 4 0.1227 0.5425 0.2713 0.5
H H5 4 0.1275 0.1798 0.4471 1.0
H H6 4 0.1723 0.1709 0.6731 1.0
H H7 4 0.1742 0.0547 0.0371 1.0
H H8 4 0.2160 0.1725 0.9828 1.0
H H9 4 0.2341 0.5775 0.1067 0.5
H H10 4 0.2625 0.6862 0.9911 1.0
H H11 4 0.2812 0.1401 0.3430 1.0
H H12 4 0.3638 0.7302 0.6543 1.0
H H13 4 0.3770 0.6465 0.3293 1.0
H H14 4 0.3894 0.1304 0.8082 1.0
H H15 4 0.4219 0.5301 0.2600 1.0
H H16 4 0.4366 0.2144 0.0582 1.0
H H17 4 0.4985 0.0981 0.4752 1.0
C C18 4 0.0313 0.0005 0.3795 0.5
C C19 4 0.0561 0.6896 0.3804 1.0
C C20 4 0.0826 0.5293 0.9493 0.5
C C21 4 0.0869 0.5332 0.1787 0.5
C C22 4 0.1102 0.7459 0.8860 1.0
C C23 4 0.1152 0.6373 0.4759 1.0
C C24 4 0.1290 0.5308 0.8192 1.0
C C25 4 0.1513 0.5519 0.0836 0.5
C C26 4 0.2123 0.1611 0.4998 1.0
C C27 4 0.2230 0.7314 0.9856 1.0
C C28 4 0.2320 0.6508 0.5764 1.0
C C29 4 0.2392 0.1573 0.6336 1.0
C C30 4 0.2638 0.0732 0.0679 1.0
C C31 4 0.2849 0.7181 0.5831 1.0
C C32 4 0.2880 0.1434 0.0337 1.0
C C33 4 0.3042 0.1388 0.4372 1.0
C C34 4 0.3691 0.1327 0.7143 1.0
C C35 4 0.3707 0.0309 0.1466 1.0
C C36 4 0.4210 0.1672 0.0781 1.0
C C37 4 0.4344 0.1137 0.5168 1.0
C C38 4 0.4668 0.6284 0.3514 1.0
C C39 4 0.4678 0.1119 0.6546 1.0
C C40 4 0.4946 0.5581 0.3128 1.0
S S41 4 0.0701 0.5123 0.0467 0.5
O O42 4 0.0780 0.5178 0.7009 1.0
O O43 4 0.2489 0.5595 0.8675 1.0
]
|
[0.172,0.557,0.147,0.306,0.2,0.469,0.226,0.409,0.597,0.451,0.42,0.207,0.326,0.327,0.429,0.224,0.472,0.205,0.334,0.719,1.0,0.868,0.867,0.737,0.572,0.492,0.477,0.469,0.469,0.463,0.402,0.396,0.394,0.381,0.377,0.375,0.373,0.362,0.358,0.335]
|
COD
|
2222794
|
C7H15NO5
|
data_[H60C28N4O20]
loop_
_atom_type_symbol
_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 [10.2907]
_cell_length_b [7.6035]
_cell_length_c [11.0057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C7NO5]
_chemical_formula_sum '[H60 C28 N4 O20]'
_cell_volume [860.6877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0213 0.0010 0.2155 1.0
H H1 4 0.0333 0.2499 0.1444 1.0
H H2 4 0.0567 0.0524 0.9103 1.0
H H3 4 0.0646 0.6707 0.0313 1.0
H H4 4 0.1513 0.0930 0.4869 1.0
H H5 4 0.1809 0.7378 0.6910 1.0
H H6 4 0.1900 0.2367 0.7914 1.0
H H7 4 0.2507 0.0563 0.0993 0.41
H H8 4 0.2542 0.5472 0.3262 1.0
H H9 4 0.2624 0.0724 0.0794 0.59
H H10 4 0.2836 0.0437 0.2411 0.41
H H11 4 0.2939 0.6792 0.0116 1.0
H H12 4 0.3872 0.1622 0.7247 0.41
H H13 4 0.3881 0.1629 0.7248 0.59
H H14 4 0.4062 0.0992 0.5185 1.0
H H15 4 0.4132 0.1168 0.0642 0.59
H H16 4 0.4158 0.7333 0.6688 1.0
H H17 4 0.4248 0.0458 0.2713 0.59
H H18 4 0.4874 0.0677 0.1949 0.41
C C19 4 0.0536 0.5314 0.3396 1.0
C C20 4 0.1790 0.5151 0.2712 1.0
C C21 4 0.1817 0.6390 0.1625 1.0
C C22 4 0.3036 0.6102 0.0882 1.0
C C23 4 0.3122 0.0940 0.1635 0.41
C C24 4 0.3149 0.1985 0.6686 1.0
C C25 4 0.3193 0.0840 0.5555 1.0
C C26 4 0.3407 0.1167 0.1223 0.59
N N27 4 0.1919 0.1694 0.7306 1.0
O O28 4 0.0368 0.7067 0.3831 1.0
O O29 4 0.0685 0.6051 0.0882 1.0
O O30 4 0.2232 0.1365 0.4666 1.0
O O31 4 0.3693 0.0042 0.2234 0.59
O O32 4 0.4178 0.6644 0.1557 1.0
O O33 4 0.4405 0.0336 0.1375 0.41
]
|
[0.293,0.449,0.317,0.317,0.337,0.405,0.614,0.214,0.362,0.305,0.543,0.705,0.371,0.4,0.656,0.494,0.858,0.804,0.656,0.289,1.0,0.701,0.7,0.666,0.653,0.562,0.548,0.48,0.47,0.42,0.414,0.408,0.382,0.352,0.35,0.323,0.307,0.296,0.282,0.278]
|
COD
|
2229913
|
C12H12Cl3NO4S
|
data_[H48C48S4N4Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7589]
_cell_length_b [14.1430]
_cell_length_c [14.3580]
_cell_angle_alpha [90.9900]
_cell_angle_beta [99.5600]
_cell_angle_gamma [90.6800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C12SNCl3O4]
_chemical_formula_sum '[H48 C48 S4 N4 Cl12 O16]'
_cell_volume [1553.2760]
_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 0.0040 0.7750 0.9250 1.0
H H1 2 0.0249 0.3127 0.2653 1.0
H H2 2 0.0475 0.3692 0.6837 1.0
H H3 2 0.0726 0.7900 0.2250 1.0
H H4 2 0.0790 0.2560 0.0070 1.0
H H5 2 0.0842 0.5378 0.4384 1.0
H H6 2 0.1017 0.5936 0.8562 1.0
H H7 2 0.1430 0.8776 0.1019 1.0
H H8 2 0.1770 0.1072 0.0920 1.0
H H9 2 0.1774 0.0147 0.3974 1.0
H H10 2 0.2070 0.5720 0.1070 1.0
H H11 2 0.2150 0.0150 0.0429 1.0
H H12 2 0.2582 0.8628 0.6849 1.0
H H13 2 0.3020 0.5200 0.0444 1.0
H H14 2 0.3182 0.9555 0.5625 1.0
H H15 2 0.3357 0.0860 0.8587 1.0
H H16 2 0.3560 0.0620 0.1000 1.0
H H17 2 0.3700 0.6097 0.0960 1.0
H H18 2 0.3939 0.1792 0.7365 1.0
H H19 2 0.4143 0.3802 0.1083 1.0
H H20 2 0.4500 0.7570 0.0130 1.0
H H21 2 0.4510 0.2700 0.9050 1.0
H H22 2 0.4513 0.7082 0.7681 1.0
H H23 2 0.4596 0.4850 0.5947 1.0
C C24 2 0.0119 0.3772 0.2755 1.0
C C25 2 0.0313 0.4333 0.6942 1.0
C C26 2 0.0466 0.5113 0.3786 1.0
C C27 2 0.0640 0.5668 0.7966 1.0
C C28 2 0.0680 0.4174 0.3621 1.0
C C29 2 0.0849 0.4731 0.7821 1.0
C C30 2 0.1088 0.8528 0.2350 1.0
C C31 2 0.1218 0.8939 0.3218 1.0
C C32 2 0.1500 0.9054 0.1617 1.0
C C33 2 0.1713 0.9871 0.3377 1.0
C C34 2 0.2008 0.9976 0.1760 1.0
C C35 2 0.2115 0.0384 0.2643 1.0
C C36 2 0.2865 0.9266 0.6958 1.0
C C37 2 0.2931 0.9654 0.7841 1.0
C C38 2 0.3219 0.9819 0.6227 1.0
C C39 2 0.3324 0.0592 0.7988 1.0
C C40 2 0.3622 0.0750 0.6393 1.0
C C41 2 0.3673 0.1152 0.7261 1.0
C C42 2 0.3979 0.4994 0.1817 1.0
C C43 2 0.4360 0.5398 0.2709 1.0
C C44 2 0.4399 0.4075 0.1685 1.0
C C45 2 0.4469 0.6045 0.6702 1.0
C C46 2 0.4810 0.6457 0.7583 1.0
C C47 2 0.4859 0.5121 0.6549 1.0
S S48 2 0.1682 0.4011 0.8769 1.0
S S49 2 0.2633 0.8951 0.8796 1.0
N N50 2 0.2386 0.0527 0.0974 1.0
N N51 2 0.3174 0.5540 0.1014 1.0
Cl Cl52 2 0.0709 0.8284 0.4151 1.0
Cl Cl53 2 0.1680 0.3483 0.4536 1.0
Cl Cl54 2 0.2746 0.1553 0.2823 1.0
Cl Cl55 2 0.3491 0.6703 0.5757 1.0
Cl Cl56 2 0.3856 0.6563 0.2884 1.0
Cl Cl57 2 0.4092 0.1437 0.5478 1.0
O O58 2 0.0240 0.3846 0.9267 1.0
O O59 2 0.0953 0.2321 0.0594 1.0
O O60 2 0.1538 0.9481 0.9333 1.0
O O61 2 0.1832 0.8071 0.8418 1.0
O O62 2 0.2273 0.3153 0.8379 1.0
O O63 2 0.3072 0.4544 0.9341 1.0
O O64 2 0.4356 0.8829 0.9322 1.0
O O65 2 0.4460 0.7318 0.0649 1.0
]
|
[0.199,0.292,0.316,0.293,0.449,0.431,0.269,0.265,0.305,0.296,0.282,0.348,0.314,0.291,0.28,0.573,0.311,0.286,0.281,0.319,1.0,0.79,0.767,0.686,0.476,0.417,0.408,0.389,0.388,0.363,0.343,0.324,0.301,0.293,0.282,0.282,0.28,0.28,0.27,0.241]
|
COD
|
2221924
|
C10H16O6
|
data_[H64C40O24]
loop_
_atom_type_symbol
_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 [20.7650]
_cell_length_b [5.7007]
_cell_length_c [9.6964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C5O3]
_chemical_formula_sum '[H64 C40 O24]'
_cell_volume [1134.7318]
_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 0.0119 0.7314 0.0861 1.0
H H1 4 0.0552 0.6282 0.7097 1.0
H H2 4 0.0590 0.1461 0.6952 1.0
H H3 4 0.0609 0.5680 0.5508 1.0
H H4 4 0.1050 0.0054 0.8144 1.0
H H5 4 0.1362 0.1841 0.7156 1.0
H H6 4 0.1699 0.6485 0.4572 0.107
H H7 4 0.1779 0.2014 0.4852 0.893
H H8 4 0.1801 0.0664 0.3749 0.107
H H9 4 0.1839 0.5114 0.8786 0.893
H H10 4 0.1896 0.1553 0.5371 0.107
H H11 4 0.2372 0.6073 0.4752 0.893
H H12 4 0.2385 0.0041 0.6573 0.893
H H13 4 0.2675 0.6354 0.4508 0.107
H H14 4 0.2798 0.6114 0.0170 0.107
H H15 4 0.2877 0.6795 0.9731 0.893
H H16 4 0.3599 0.1151 0.3405 1.0
H H17 4 0.3653 0.0055 0.7356 1.0
H H18 4 0.4183 0.0303 0.2620 1.0
H H19 4 0.4299 0.0701 0.8403 1.0
H H20 4 0.4643 0.6640 0.0330 1.0
C C21 4 0.0542 0.6939 0.6160 1.0
C C22 4 0.1014 0.0693 0.7197 1.0
C C23 4 0.1075 0.6265 0.1185 1.0
C C24 4 0.1723 0.0302 0.4709 1.0
C C25 4 0.1934 0.7340 0.0230 0.107
C C26 4 0.2145 0.6068 0.0879 0.893
C C27 4 0.2611 0.7325 0.5323 1.0
C C28 4 0.3322 0.0711 0.1303 1.0
C C29 4 0.3803 0.1368 0.2554 1.0
C C30 4 0.4036 0.1107 0.7496 1.0
C C31 4 0.4438 0.0675 0.6354 1.0
O O32 4 0.1073 0.5393 0.9808 1.0
O O33 4 0.1689 0.7408 0.1509 1.0
O O34 4 0.3026 0.6315 0.6511 1.0
O O35 4 0.3208 0.1844 0.0238 1.0
O O36 4 0.4407 0.6502 0.0899 1.0
O O37 4 0.4778 0.2189 0.5930 1.0
]
|
[0.198,0.546,0.198,0.952,0.364,0.739,0.541,0.4,0.297,0.119,0.758,0.23,0.727,0.15,0.973,0.29,0.962,0.757,0.944,0.735,1.0,0.797,0.526,0.425,0.341,0.259,0.242,0.231,0.194,0.187,0.182,0.18,0.177,0.164,0.164,0.16,0.158,0.151,0.147,0.146]
|
COD
|
2226518
|
C10H18N4NiO10
|
data_[Ni2H36.008C20N8O20]
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 [P2_1/c]
_cell_length_a [7.3245]
_cell_length_b [11.3179]
_cell_length_c [12.4604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni2H36.008C20N8O20]
_chemical_formula_sum '[Ni2 H36.008 C20 N8 O20]'
_cell_volume [900.7515]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0187 0.2445 0.1092 1.0
H H2 4 0.0298 0.0295 0.2147 0.667
H H3 4 0.1409 0.5620 0.7239 0.667
H H4 4 0.1535 0.0693 0.6230 1.0
H H5 4 0.2156 0.0457 0.2304 0.667
H H6 4 0.2716 0.1364 0.9156 1.0
H H7 4 0.2938 0.5993 0.4834 0.667
H H8 4 0.3070 0.6435 0.5846 0.667
H H9 4 0.3574 0.0317 0.5324 1.0
H H10 4 0.3947 0.5431 0.5859 0.667
H H11 4 0.4159 0.1819 0.4278 1.0
C C12 4 0.0995 0.2407 0.5719 1.0
C C13 4 0.1803 0.1285 0.5809 1.0
C C14 4 0.2484 0.1960 0.9588 1.0
C C15 4 0.3002 0.1062 0.5271 1.0
C C16 4 0.3347 0.1951 0.4652 1.0
N N17 4 0.1322 0.1714 0.0121 1.0
N N18 4 0.3075 0.6620 0.2577 1.0
O O19 4 0.1115 0.0041 0.1930 1.0
O O20 4 0.2066 0.7424 0.2719 1.0
O O21 4 0.2881 0.5820 0.5456 1.0
O O22 4 0.3128 0.5655 0.3058 1.0
O O23 4 0.3986 0.6760 0.1991 1.0
]
|
[0.125,0.319,0.493,0.387,0.629,0.277,0.295,0.272,0.452,0.174,0.534,0.392,0.528,0.287,0.448,0.161,0.505,0.498,0.356,0.507,1.0,0.852,0.816,0.778,0.777,0.716,0.703,0.698,0.673,0.638,0.624,0.585,0.584,0.556,0.546,0.539,0.538,0.538,0.532,0.529]
|
COD
|
2021460
|
C21H27N3O3
|
data_[H216C168N24O24]
loop_
_atom_type_symbol
_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 [14.7663]
_cell_length_b [13.7022]
_cell_length_c [20.4647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7NO]
_chemical_formula_sum '[H216 C168 N24 O24]'
_cell_volume [4086.4583]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0033 0.5674 0.2151 1.0
H H1 4 0.0136 0.7173 0.0216 1.0
H H2 4 0.0298 0.0993 0.7225 1.0
H H3 4 0.0386 0.5836 0.3887 0.272
H H4 4 0.0388 0.6834 0.5616 1.0
H H5 4 0.0437 0.5574 0.3715 0.728
H H6 4 0.0513 0.0264 0.9147 0.272
H H7 4 0.0585 0.5618 0.4665 0.272
H H8 4 0.0665 0.7180 0.2243 1.0
H H9 4 0.0684 0.6824 0.6837 1.0
H H10 4 0.0879 0.5727 0.0372 1.0
H H11 4 0.0880 0.2118 0.8754 1.0
H H12 4 0.0940 0.5292 0.4936 0.728
H H13 4 0.0940 0.1880 0.3361 1.0
H H14 4 0.0966 0.7164 0.3711 1.0
H H15 4 0.0983 0.0360 0.8515 0.728
H H16 4 0.1020 0.1700 0.1977 1.0
H H17 4 0.1132 0.1889 0.4154 1.0
H H18 4 0.1157 0.0941 0.5447 1.0
H H19 4 0.1159 0.7351 0.0593 1.0
H H20 4 0.1205 0.5699 0.3251 0.728
H H21 4 0.1338 0.6220 0.8943 1.0
H H22 4 0.1418 0.0695 0.9749 0.728
H H23 4 0.1476 0.7382 0.1828 1.0
H H24 4 0.1598 0.5695 0.3222 0.272
H H25 4 0.1681 0.0529 0.1213 1.0
H H26 4 0.1738 0.0451 0.3134 1.0
H H27 4 0.1828 0.0412 0.8436 0.272
H H28 4 0.2007 0.5109 0.5199 0.728
H H29 4 0.2088 0.0175 0.0125 0.272
H H30 4 0.2177 0.0888 0.9520 0.272
H H31 4 0.2277 0.1416 0.7409 1.0
H H32 4 0.2345 0.5306 0.2106 1.0
H H33 4 0.2448 0.0773 0.9019 0.728
H H34 4 0.2619 0.5397 0.3548 0.272
H H35 4 0.2710 0.5753 0.6261 1.0
H H36 4 0.2727 0.2064 0.5322 1.0
H H37 4 0.2735 0.5857 0.8237 1.0
H H38 4 0.2750 0.2399 0.7210 1.0
H H39 4 0.2830 0.5191 0.3715 0.728
H H40 4 0.2937 0.0066 0.9734 0.272
H H41 4 0.3037 0.6111 0.2467 1.0
H H42 4 0.3073 0.5817 0.1715 1.0
H H43 4 0.3081 0.0028 0.9492 0.728
H H44 4 0.3096 0.6312 0.5082 1.0
H H45 4 0.3110 0.1453 0.0833 1.0
H H46 4 0.3151 0.1849 0.7885 1.0
H H47 4 0.3180 0.1114 0.6604 1.0
H H48 4 0.3489 0.7071 0.0297 1.0
H H49 4 0.3549 0.1575 0.3466 1.0
H H50 4 0.3620 0.0350 0.5177 1.0
H H51 4 0.4046 0.1232 0.2865 1.0
H H52 4 0.4054 0.1542 0.7084 1.0
H H53 4 0.4090 0.0060 0.3665 1.0
H H54 4 0.4187 0.6300 0.6650 1.0
H H55 4 0.4224 0.7285 0.3906 1.0
H H56 4 0.4300 0.6280 0.2967 1.0
H H57 4 0.4307 0.2319 0.9298 1.0
H H58 4 0.4404 0.1404 0.8829 1.0
H H59 4 0.4668 0.0784 0.4188 1.0
H H60 4 0.4687 0.6277 0.9444 1.0
H H61 4 0.4700 0.6887 0.5752 1.0
H H62 4 0.4902 0.5394 0.1433 1.0
C C63 4 0.0255 0.6992 0.1230 1.0
C C64 4 0.0262 0.5349 0.1801 1.0
C C65 4 0.0422 0.0645 0.6847 1.0
C C66 4 0.0431 0.5889 0.1254 1.0
C C67 4 0.0507 0.7462 0.0608 1.0
C C68 4 0.0715 0.5412 0.4231 0.272
C C69 4 0.0762 0.1139 0.6343 1.0
C C70 4 0.0762 0.5383 0.0753 1.0
C C71 4 0.0766 0.2177 0.3759 1.0
C C72 4 0.0821 0.7476 0.1840 1.0
C C73 4 0.0928 0.0615 0.5796 1.0
C C74 4 0.0979 0.2199 0.6387 1.0
C C75 4 0.1031 0.5336 0.3625 0.728
C C76 4 0.1482 0.7314 0.4037 1.0
C C77 4 0.1506 0.5007 0.4828 0.728
C C78 4 0.1707 0.6721 0.9170 1.0
C C79 4 0.1741 0.5483 0.4222 1.0
C C80 4 0.1911 0.0251 0.1632 1.0
C C81 4 0.1939 0.0203 0.2749 1.0
C C82 4 0.1966 0.5273 0.3549 0.272
C C83 4 0.1992 0.6555 0.4365 1.0
C C84 4 0.2283 0.0223 0.9691 0.272
C C85 4 0.2464 0.6474 0.9632 1.0
C C86 4 0.2523 0.5515 0.6655 1.0
C C87 4 0.2541 0.5571 0.7815 1.0
C C88 4 0.2604 0.0084 0.9101 0.728
C C89 4 0.2715 0.5429 0.9741 1.0
C C90 4 0.2740 0.6811 0.4842 1.0
C C91 4 0.2860 0.5929 0.7263 1.0
C C92 4 0.2862 0.1760 0.7423 1.0
C C93 4 0.2967 0.5574 0.2147 1.0
C C94 4 0.2973 0.7224 0.9972 1.0
C C95 4 0.3354 0.2200 0.5485 1.0
C C96 4 0.3467 0.1190 0.7073 1.0
C C97 4 0.3516 0.6771 0.7349 1.0
C C98 4 0.3575 0.1916 0.0791 1.0
C C99 4 0.3650 0.0207 0.7379 1.0
C C100 4 0.4152 0.1412 0.3340 1.0
C C101 4 0.4488 0.1714 0.1036 1.0
C C102 4 0.4531 0.0600 0.3720 1.0
C C103 4 0.4686 0.2018 0.9002 1.0
C C104 4 0.4720 0.0747 0.1363 1.0
C C105 4 0.4760 0.2300 0.3436 1.0
C C106 4 0.4857 0.7403 0.4058 1.0
C C107 4 0.4860 0.1742 0.5625 1.0
N N108 4 0.1623 0.0623 0.2166 1.0
N N109 4 0.3980 0.1529 0.5406 1.0
N N110 4 0.4100 0.6823 0.6911 1.0
N N111 4 0.4362 0.0149 0.7820 1.0
N N112 4 0.4562 0.5741 0.3143 1.0
N N113 4 0.4699 0.7388 0.1987 1.0
O O114 4 0.0769 0.2376 0.1927 1.0
O O115 4 0.1325 0.2362 0.0977 1.0
O O116 4 0.2247 0.0237 0.4494 1.0
O O117 4 0.3478 0.7370 0.7788 1.0
O O118 4 0.3509 0.5304 0.0128 1.0
O O119 4 0.4261 0.0022 0.1172 1.0
]
|
[0.243,0.292,0.271,0.208,0.234,0.237,0.192,0.305,0.223,0.228,0.367,0.336,0.343,0.305,0.197,0.185,0.217,0.243,0.416,0.251,1.0,0.564,0.466,0.341,0.263,0.258,0.243,0.219,0.213,0.204,0.179,0.163,0.149,0.146,0.146,0.145,0.138,0.133,0.128,0.123]
|
COD
|
2207959
|
C21H20FN3O6
|
data_[H80C84N12O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.2192]
_cell_length_b [4.7354]
_cell_length_c [29.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C21N3O6F]
_chemical_formula_sum '[H80 C84 N12 O24 F4]'
_cell_volume [2130.1399]
_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 0.2285 0.9702 1.0
H H1 4 0.0268 0.5688 0.0801 1.0
H H2 4 0.0356 0.2413 0.6676 1.0
H H3 4 0.1590 0.0544 0.1248 0.291
H H4 4 0.1759 0.5147 0.6309 0.709
H H5 4 0.1780 0.2044 0.6133 0.709
H H6 4 0.2008 0.6530 0.8344 1.0
H H7 4 0.2027 0.2029 0.6134 0.291
H H8 4 0.2327 0.1902 0.9194 1.0
H H9 4 0.2392 0.5557 0.5898 0.709
H H10 4 0.2462 0.6429 0.0179 1.0
H H11 4 0.2476 0.5739 0.9670 1.0
H H12 4 0.2517 0.6144 0.6002 0.291
H H13 4 0.2725 0.7485 0.1552 0.291
H H14 4 0.2737 0.6797 0.7996 1.0
H H15 4 0.2967 0.2166 0.1196 0.709
H H16 4 0.3228 0.6950 0.1707 0.709
H H17 4 0.3582 0.6696 0.3523 1.0
H H18 4 0.3768 0.2041 0.1643 0.291
H H19 4 0.3860 0.6607 0.6614 0.709
H H20 4 0.4018 0.7070 0.7417 0.291
H H21 4 0.4037 0.6136 0.6662 0.291
H H22 4 0.4276 0.0343 0.0846 1.0
H H23 4 0.4293 0.6674 0.7604 0.709
H H24 4 0.4534 0.1008 0.2413 0.709
H H25 4 0.4660 0.0505 0.2598 0.291
H H26 4 0.4710 0.5490 0.4650 0.5
H H27 4 0.4820 0.0550 0.4560 0.5
H H28 4 0.4930 0.6930 0.9880 0.5
H H29 4 0.4970 0.2320 0.9910 0.5
C C30 4 0.0154 0.2153 0.4444 1.0
C C31 4 0.0184 0.6680 0.3501 1.0
C C32 4 0.0488 0.0221 0.8935 1.0
C C33 4 0.0696 0.7209 0.3333 1.0
C C34 4 0.1050 0.0846 0.4796 1.0
C C35 4 0.1292 0.1585 0.9201 1.0
C C36 4 0.1499 0.5937 0.3587 1.0
C C37 4 0.1788 0.0991 0.9021 1.0
C C38 4 0.2147 0.1405 0.1383 1.0
C C39 4 0.2338 0.0716 0.7221 1.0
C C40 4 0.2431 0.0092 0.4949 1.0
C C41 4 0.2434 0.0004 0.8310 1.0
C C42 4 0.2652 0.2320 0.1989 1.0
C C43 4 0.2731 0.0510 0.1252 0.709
C C44 4 0.2750 0.5760 0.6393 0.291
C C45 4 0.2990 0.6380 0.3171 1.0
C C46 4 0.3183 0.1997 0.5318 1.0
C C47 4 0.3470 0.6245 0.6711 0.709
C C48 4 0.3479 0.1672 0.2407 1.0
C C49 4 0.3718 0.0120 0.1734 0.291
C C50 4 0.3753 0.1905 0.7936 1.0
C C51 4 0.3791 0.1523 0.0612 1.0
C C52 4 0.4049 0.5108 0.7337 1.0
N N53 4 0.1578 0.1491 0.4650 1.0
N N54 4 0.2024 0.6729 0.3423 1.0
N N55 4 0.3042 0.0312 0.7792 1.0
O O56 4 0.0016 0.5605 0.5889 1.0
O O57 4 0.1274 0.5820 0.0179 1.0
O O58 4 0.1630 0.5447 0.1975 1.0
O O59 4 0.2140 0.2450 0.3150 0.23
O O60 4 0.2483 0.2385 0.3381 0.77
O O61 4 0.4459 0.2019 0.8407 1.0
O O62 4 0.4880 0.6350 0.4940 0.5
O O63 4 0.4930 0.0950 0.4870 0.5
F F64 4 0.0412 0.5883 0.7914 1.0
]
|
[0.138,0.25,0.651,0.457,0.253,0.335,0.244,0.219,0.924,0.658,0.275,0.439,0.658,0.303,0.991,0.219,0.904,0.348,0.666,0.425,1.0,0.893,0.86,0.767,0.59,0.539,0.505,0.503,0.483,0.457,0.426,0.361,0.334,0.329,0.323,0.303,0.302,0.246,0.245,0.226]
|
COD
|
2208873
|
C15H17NO3
|
data_[H136C120N8O24]
loop_
_atom_type_symbol
_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 [17.2690]
_cell_length_b [7.5203]
_cell_length_c [22.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H17C15NO3]
_chemical_formula_sum '[H136 C120 N8 O24]'
_cell_volume [2719.7615]
_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 0.0380 0.7898 0.0453 1.0
H H1 8 0.0433 0.3938 0.2213 1.0
H H2 8 0.0472 0.4811 0.3589 1.0
H H3 8 0.0594 0.0478 0.8421 1.0
H H4 8 0.0704 0.3249 0.6875 1.0
H H5 8 0.0755 0.2073 0.0419 1.0
H H6 8 0.0756 0.0028 0.4140 1.0
H H7 8 0.1102 0.3431 0.7616 1.0
H H8 8 0.1117 0.1738 0.8963 1.0
H H9 8 0.1261 0.0005 0.1388 1.0
H H10 8 0.1374 0.3581 0.2502 1.0
H H11 8 0.1644 0.0429 0.2117 1.0
H H12 8 0.1644 0.3606 0.7168 1.0
H H13 8 0.1791 0.2667 0.1136 1.0
H H14 8 0.1864 0.3059 0.5978 1.0
H H15 8 0.2180 0.3090 0.1865 1.0
H H16 8 0.2212 0.0035 0.1703 1.0
C C17 8 0.0281 0.3447 0.1026 1.0
C C18 8 0.0284 0.2625 0.0442 1.0
C C19 8 0.0398 0.2645 0.5079 1.0
C C20 8 0.0449 0.4266 0.3960 1.0
C C21 8 0.0960 0.4176 0.2159 1.0
C C22 8 0.0984 0.0521 0.8842 1.0
C C23 8 0.1117 0.6152 0.2209 1.0
C C24 8 0.1125 0.4256 0.4496 1.0
C C25 8 0.1133 0.3461 0.5072 1.0
C C26 8 0.1708 0.0570 0.1704 1.0
C C27 8 0.1719 0.2532 0.1551 1.0
C C28 8 0.1741 0.0451 0.3846 1.0
C C29 8 0.1852 0.6420 0.0594 1.0
C C30 8 0.2462 0.0570 0.4440 1.0
C C31 8 0.2465 0.0212 0.0040 1.0
N N32 8 0.0966 0.3440 0.1548 1.0
O O33 8 0.1783 0.1158 0.3361 1.0
O O34 8 0.1815 0.4927 0.9450 1.0
O O35 8 0.1914 0.0979 0.0158 1.0
]
|
[0.454,0.469,0.094,0.443,0.555,0.58,0.489,0.368,0.38,0.618,0.983,0.292,0.737,0.535,0.75,0.94,0.264,0.367,0.229,0.145,1.0,0.742,0.598,0.569,0.503,0.469,0.448,0.407,0.361,0.342,0.312,0.296,0.271,0.256,0.234,0.224,0.222,0.201,0.197,0.187]
|
COD
|
2237528
|
C21H37NO4
|
data_[H296C168N8O32]
loop_
_atom_type_symbol
_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 [25.5516]
_cell_length_b [6.3250]
_cell_length_c [27.9899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H37C21NO4]
_chemical_formula_sum '[H296 C168 N8 O32]'
_cell_volume [4523.2747]
_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 0.0001 0.4355 0.6496 0.49
H H1 8 0.0005 0.2493 0.6003 0.51
H H2 8 0.0124 0.4096 0.4320 0.49
H H3 8 0.0128 0.3886 0.4316 0.51
H H4 8 0.0158 0.3238 0.1179 0.51
H H5 8 0.0223 0.3898 0.5522 0.49
H H6 8 0.0290 0.0666 0.0395 1.0
H H7 8 0.0350 0.4551 0.6662 0.51
H H8 8 0.0364 0.2324 0.9972 1.0
H H9 8 0.0373 0.0745 0.6777 0.51
H H10 8 0.0405 0.1693 0.6013 0.49
H H11 8 0.0426 0.0841 0.6823 0.49
H H12 8 0.0453 0.0922 0.2804 1.0
H H13 8 0.0506 0.2494 0.3249 1.0
H H14 8 0.0519 0.4514 0.2576 1.0
H H15 8 0.0550 0.4367 0.1483 0.49
H H16 8 0.0571 0.2752 0.5754 0.51
H H17 8 0.0797 0.2017 0.7090 0.51
H H18 8 0.0800 0.2641 0.0901 0.49
H H19 8 0.0801 0.2124 0.8324 1.0
H H20 8 0.0805 0.0469 0.8754 1.0
H H21 8 0.0828 0.4554 0.0435 0.51
H H22 8 0.0899 0.0150 0.1528 0.49
H H23 8 0.0913 0.4375 0.6426 0.51
H H24 8 0.0942 0.2777 0.0831 0.51
H H25 8 0.0947 0.2892 0.6082 0.49
H H26 8 0.0964 0.3076 0.2343 1.0
H H27 8 0.0967 0.4183 0.0478 0.49
H H28 8 0.0972 0.0809 0.6615 0.51
H H29 8 0.0995 0.1883 0.6857 0.49
H H30 8 0.1076 0.3391 0.9295 1.0
H H31 8 0.1101 0.4551 0.2792 1.0
H H32 8 0.1123 0.1642 0.4642 1.0
H H33 8 0.1132 0.4932 0.3872 1.0
H H34 8 0.1345 0.0034 0.2880 1.0
H H35 8 0.1406 0.1640 0.3318 1.0
H H36 8 0.1698 0.1197 0.8902 1.0
H H37 8 0.1699 0.2838 0.8468 1.0
H H38 8 0.1792 0.4317 0.0487 1.0
H H39 8 0.1893 0.3191 0.5456 1.0
H H40 8 0.1938 0.2468 0.1241 1.0
H H41 8 0.1992 0.2723 0.2074 1.0
H H42 8 0.2161 0.4076 0.7432 1.0
H H43 8 0.2226 0.1144 0.4591 1.0
H H44 8 0.2256 0.1330 0.6154 1.0
H H45 8 0.2311 0.1172 0.9545 1.0
H H46 8 0.2314 0.1149 0.6977 1.0
H H47 8 0.2499 0.0038 0.9979 1.0
C C48 8 0.0195 0.4045 0.0879 0.51
C C49 8 0.0217 0.4817 0.0724 0.49
C C50 8 0.0327 0.3360 0.5990 0.51
C C51 8 0.0330 0.4562 0.6319 0.49
C C52 8 0.0542 0.1652 0.0249 1.0
C C53 8 0.0578 0.3620 0.6470 0.51
C C54 8 0.0615 0.2540 0.6242 0.49
C C55 8 0.0675 0.3326 0.0603 1.0
C C56 8 0.0690 0.1616 0.6765 0.51
C C57 8 0.0695 0.1901 0.2973 1.0
C C58 8 0.0744 0.1165 0.6646 0.49
C C59 8 0.0831 0.3661 0.2643 1.0
C C60 8 0.1000 0.0389 0.0068 1.0
C C61 8 0.1021 0.1079 0.8497 1.0
C C62 8 0.1160 0.0658 0.3156 1.0
C C63 8 0.1323 0.3981 0.9060 1.0
C C64 8 0.1481 0.2231 0.8724 1.0
C C65 8 0.1764 0.4945 0.4330 1.0
C C66 8 0.2011 0.3793 0.1387 1.0
C C67 8 0.2039 0.4542 0.5576 1.0
C C68 8 0.2043 0.3944 0.1883 1.0
C C69 8 0.2086 0.4441 0.6109 1.0
C C70 8 0.2147 0.4177 0.7093 1.0
C C71 8 0.2199 0.2569 0.6338 1.0
C C72 8 0.2231 0.2456 0.6827 1.0
N N73 8 0.2449 0.0059 0.4657 1.0
O O74 8 0.0856 0.1072 0.4758 1.0
O O75 8 0.1446 0.0688 0.0188 1.0
O O76 8 0.1687 0.3079 0.4470 1.0
O O77 8 0.2180 0.4068 0.9416 1.0
]
|
[0.892,0.687,0.239,0.289,0.214,0.266,0.687,0.901,0.848,0.544,0.853,0.819,0.433,0.316,0.264,0.908,0.775,0.565,0.207,0.17,1.0,0.856,0.627,0.456,0.452,0.433,0.348,0.342,0.308,0.291,0.24,0.214,0.201,0.182,0.17,0.166,0.16,0.154,0.137,0.134]
|
COD
|
2206906
|
C17H21BrO6
|
data_[H84C68Br4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1440]
_cell_length_b [11.1630]
_cell_length_c [15.7690]
_cell_angle_alpha [75.7820]
_cell_angle_beta [77.5340]
_cell_angle_gamma [73.3950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C17BrO6]
_chemical_formula_sum '[H84 C68 Br4 O24]'
_cell_volume [1799.7362]
_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 0.0132 0.1747 0.1667 1.0
H H1 2 0.0258 0.6253 0.7914 1.0
H H2 2 0.0292 0.0951 0.4412 1.0
H H3 2 0.0369 0.9000 0.6406 1.0
H H4 2 0.0370 0.4513 0.2531 1.0
H H5 2 0.0388 0.9030 0.8852 1.0
H H6 2 0.0629 0.1836 0.3474 1.0
H H7 2 0.1044 0.5895 0.5617 1.0
H H8 2 0.1089 0.5511 0.7150 1.0
H H9 2 0.1465 0.7576 0.0886 1.0
H H10 2 0.1469 0.0560 0.7293 1.0
H H11 2 0.1487 0.7313 0.1929 1.0
H H12 2 0.1501 0.4848 0.3771 1.0
H H13 2 0.1558 0.1637 0.9158 1.0
H H14 2 0.1572 0.4257 0.1192 1.0
H H15 2 0.1609 0.0007 0.2851 1.0
H H16 2 0.1688 0.2597 0.7278 1.0
H H17 2 0.1891 0.0773 0.6242 1.0
H H18 2 0.1958 0.6863 0.5335 1.0
H H19 2 0.2109 0.2810 0.6224 1.0
H H20 2 0.2254 0.2472 0.9499 1.0
H H21 2 0.2272 0.9958 0.3672 1.0
H H22 2 0.2504 0.5622 0.3162 1.0
H H23 2 0.2631 0.2557 0.3617 1.0
H H24 2 0.2860 0.8147 0.8569 1.0
H H25 2 0.2883 0.0672 0.6870 1.0
H H26 2 0.3371 0.6125 0.1226 1.0
H H27 2 0.3668 0.7408 0.0605 1.0
H H28 2 0.3689 0.7144 0.1647 1.0
H H29 2 0.3707 0.1901 0.2903 1.0
H H30 2 0.3792 0.7424 0.7826 1.0
H H31 2 0.3799 0.1432 0.3937 1.0
H H32 2 0.3804 0.4792 0.7702 1.0
H H33 2 0.3903 0.6863 0.8851 1.0
H H34 2 0.4001 0.3455 0.7424 1.0
H H35 2 0.4192 0.0430 0.8079 1.0
H H36 2 0.4365 0.9469 0.2147 1.0
H H37 2 0.4495 0.1509 0.1317 1.0
H H38 2 0.4563 0.9132 0.9463 1.0
H H39 2 0.4690 0.1168 0.8630 1.0
H H40 2 0.4786 0.7032 0.3949 1.0
H H41 2 0.4998 0.5696 0.3005 1.0
C C42 2 0.0012 0.3136 0.5775 1.0
C C43 2 0.0087 0.5801 0.0929 1.0
C C44 2 0.0097 0.1616 0.1075 1.0
C C45 2 0.0294 0.3114 0.9708 1.0
C C46 2 0.0408 0.5494 0.7660 1.0
C C47 2 0.0414 0.1026 0.3769 1.0
C C48 2 0.0492 0.7152 0.9495 1.0
C C49 2 0.1287 0.4993 0.0764 1.0
C C50 2 0.1416 0.6520 0.4221 1.0
C C51 2 0.1459 0.1195 0.0558 1.0
C C52 2 0.1475 0.9939 0.3501 1.0
C C53 2 0.1512 0.2099 0.9630 1.0
C C54 2 0.1578 0.2386 0.6730 1.0
C C55 2 0.1691 0.6349 0.9304 1.0
C C56 2 0.1714 0.9803 0.0483 1.0
C C57 2 0.1753 0.6148 0.5176 1.0
C C58 2 0.1887 0.7697 0.1340 1.0
C C59 2 0.1912 0.7690 0.3728 1.0
C C60 2 0.1991 0.0977 0.6789 1.0
C C61 2 0.2064 0.5285 0.9955 1.0
C C62 2 0.2102 0.5349 0.3777 1.0
C C63 2 0.2471 0.1307 0.1034 1.0
C C64 2 0.2893 0.5039 0.5127 1.0
C C65 2 0.3086 0.4584 0.4354 1.0
C C66 2 0.3275 0.7036 0.1192 1.0
C C67 2 0.3315 0.7311 0.8428 1.0
C C68 2 0.3539 0.2173 0.3472 1.0
C C69 2 0.3676 0.4443 0.5771 1.0
C C70 2 0.4057 0.3518 0.4195 1.0
C C71 2 0.4104 0.4328 0.7213 1.0
C C72 2 0.4665 0.3384 0.5625 1.0
C C73 2 0.4713 0.0775 0.1017 1.0
C C74 2 0.4834 0.2944 0.4838 1.0
C C75 2 0.4919 0.0445 0.8329 1.0
Br Br76 2 0.3699 0.4188 0.9752 1.0
Br Br77 2 0.3808 0.8491 0.5359 1.0
O O78 2 0.0249 0.2847 0.6610 1.0
O O79 2 0.0767 0.4373 0.8315 1.0
O O80 2 0.0810 0.3133 0.5127 1.0
O O81 2 0.1118 0.8754 0.3952 1.0
O O82 2 0.1713 0.9061 0.1292 1.0
O O83 2 0.1851 0.9426 0.9806 1.0
O O84 2 0.2268 0.1825 0.1656 1.0
O O85 2 0.2420 0.6573 0.8485 1.0
O O86 2 0.2895 0.7660 0.3219 1.0
O O87 2 0.3382 0.4957 0.6512 1.0
O O88 2 0.3628 0.0767 0.0642 1.0
O O89 2 0.4244 0.3094 0.3413 1.0
]
|
[0.297,0.454,0.308,0.266,0.257,0.545,0.423,0.256,0.23,0.57,0.197,0.572,0.49,0.274,0.379,0.298,0.65,0.514,0.394,0.413,1.0,0.721,0.697,0.65,0.61,0.591,0.533,0.528,0.515,0.513,0.503,0.502,0.5,0.499,0.48,0.48,0.47,0.466,0.466,0.459]
|
COD
|
2242129
|
C24H20BrNO3
|
data_[H80C96Br4N4O12]
loop_
_atom_type_symbol
_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_12_12_1]
_cell_length_a [11.0772]
_cell_length_b [13.0582]
_cell_length_c [13.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H20C24BrNO3]
_chemical_formula_sum '[H80 C96 Br4 N4 O12]'
_cell_volume [2010.1195]
_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 0.6057 0.4633 1.0
H H1 4 0.0240 0.6490 0.8452 1.0
H H2 4 0.0400 0.4897 0.7606 1.0
H H3 4 0.0470 0.8660 0.1302 1.0
H H4 4 0.0600 0.4947 0.1930 1.0
H H5 4 0.0700 0.6850 0.3211 1.0
H H6 4 0.0880 0.3830 0.9270 1.0
H H7 4 0.0890 0.8200 0.2300 1.0
H H8 4 0.0910 0.2700 0.7210 1.0
H H9 4 0.1062 0.7066 0.0493 1.0
H H10 4 0.1090 0.2890 0.4583 1.0
H H11 4 0.1461 0.4442 0.3769 1.0
H H12 4 0.1510 0.0050 0.3329 1.0
H H13 4 0.1564 0.6633 0.1493 1.0
H H14 4 0.2120 0.2390 0.8664 1.0
H H15 4 0.2130 0.2330 0.4020 1.0
H H16 4 0.2208 0.7591 0.0990 1.0
H H17 4 0.2220 0.7917 0.7585 1.0
H H18 4 0.2296 0.5957 0.9219 1.0
H H19 4 0.2437 0.3890 0.3097 1.0
C C20 4 0.0094 0.0390 0.7611 1.0
C C21 4 0.0128 0.1773 0.1689 1.0
C C22 4 0.0207 0.1332 0.7172 1.0
C C23 4 0.0214 0.4734 0.1363 1.0
C C24 4 0.0443 0.4036 0.9762 1.0
C C25 4 0.0498 0.1306 0.0852 1.0
C C26 4 0.0602 0.7975 0.1650 1.0
C C27 4 0.0744 0.0228 0.8457 1.0
C C28 4 0.0808 0.9061 0.5354 1.0
C C29 4 0.0853 0.9297 0.9059 1.0
C C30 4 0.0928 0.4362 0.0623 1.0
C C31 4 0.0945 0.2091 0.7563 1.0
C C32 4 0.0983 0.2091 0.2386 1.0
C C33 4 0.1020 0.9768 0.3774 1.0
C C34 4 0.1432 0.7252 0.1109 1.0
C C35 4 0.1476 0.0974 0.8842 1.0
C C36 4 0.1496 0.2873 0.3952 1.0
C C37 4 0.1556 0.9427 0.4633 1.0
C C38 4 0.1598 0.1919 0.8402 1.0
C C39 4 0.1715 0.1110 0.0647 1.0
C C40 4 0.2076 0.3904 0.3740 1.0
C C41 4 0.2093 0.0578 0.9737 1.0
C C42 4 0.2207 0.1891 0.2191 1.0
C C43 4 0.2462 0.8582 0.6338 1.0
Br Br44 4 0.2378 0.5733 0.5819 1.0
N N45 4 0.0623 0.2573 0.3216 1.0
O O46 4 0.0368 0.8476 0.8984 1.0
O O47 4 0.1224 0.8695 0.6214 1.0
O O48 4 0.1655 0.9495 0.9779 1.0
]
|
[0.237,0.278,0.318,0.325,0.318,0.207,0.268,0.325,0.285,0.16,0.228,0.432,0.325,0.295,0.484,0.52,0.304,0.325,0.312,0.373,1.0,0.515,0.483,0.482,0.472,0.47,0.469,0.452,0.372,0.338,0.273,0.254,0.249,0.241,0.231,0.231,0.226,0.218,0.218,0.215]
|
COD
|
2216398
|
C13H8Cu2N5
|
data_[Cu8H32C52N20]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3009]
_cell_length_b [13.9720]
_cell_length_c [13.6015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2H8C13N5]
_chemical_formula_sum '[Cu8 H32 C52 N20]'
_cell_volume [1254.1957]
_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 0.3101 0.1107 0.2589 1.0
Cu Cu1 4 0.4462 0.5795 0.5171 1.0
H H2 4 0.0020 0.5475 0.5980 1.0
H H3 4 0.0112 0.2120 0.9056 1.0
H H4 4 0.0348 0.1415 0.6423 1.0
H H5 4 0.0806 0.5199 0.1830 1.0
H H6 4 0.1834 0.1251 0.4489 1.0
H H7 4 0.2672 0.7027 0.2525 1.0
H H8 4 0.2746 0.6967 0.0262 1.0
H H9 4 0.4452 0.2159 0.5917 1.0
C C10 4 0.0426 0.5032 0.8856 1.0
C C11 4 0.0699 0.5987 0.9093 1.0
C C12 4 0.1049 0.6804 0.6583 1.0
C C13 4 0.1143 0.5818 0.6612 1.0
C C14 4 0.1569 0.6162 0.4065 1.0
C C15 4 0.1996 0.0597 0.4644 1.0
C C16 4 0.2552 0.6312 0.0109 1.0
C C17 4 0.2706 0.7308 0.7519 1.0
C C18 4 0.3811 0.0234 0.5666 1.0
C C19 4 0.4057 0.1823 0.8620 1.0
C C20 4 0.4370 0.0593 0.0813 1.0
C C21 4 0.4416 0.6825 0.8446 1.0
C C22 4 0.4435 0.5834 0.8423 1.0
N N23 4 0.0141 0.1276 0.1516 1.0
N N24 4 0.2782 0.5336 0.7511 1.0
N N25 4 0.3561 0.2456 0.3123 1.0
N N26 4 0.3854 0.0976 0.1310 1.0
N N27 4 0.4084 0.5713 0.0884 1.0
]
|
[0.277,0.205,0.206,0.138,0.562,0.264,0.368,0.369,0.541,0.681,0.372,0.513,0.503,0.664,0.238,0.376,0.502,0.619,0.567,0.562,1.0,0.394,0.391,0.305,0.291,0.252,0.251,0.241,0.209,0.205,0.204,0.188,0.182,0.178,0.174,0.165,0.163,0.163,0.161,0.154]
|
COD
|
2200911
|
H4O6P2Sr
|
data_[Sr2P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7970]
_cell_length_b [7.2060]
_cell_length_c [8.0680]
_cell_angle_alpha [97.8700]
_cell_angle_beta [104.5100]
_cell_angle_gamma [106.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr(PO3)2]
_chemical_formula_sum '[Sr2 P4 O12]'
_cell_volume [304.7787]
_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
[
Sr Sr0 2 0.3359 0.7136 0.5437 1.0
P P1 2 0.0494 0.2700 0.1686 1.0
P P2 2 0.3268 0.2415 0.7225 1.0
O O3 2 0.0159 0.3956 0.3198 1.0
O O4 2 0.0255 0.1826 0.6803 1.0
O O5 2 0.2053 0.1397 0.2166 1.0
O O6 2 0.2258 0.8647 0.9543 1.0
O O7 2 0.4024 0.0758 0.6454 1.0
O O8 2 0.4214 0.4288 0.6589 1.0
]
|
[0.31,0.306,0.316,0.495,0.294,0.365,0.53,0.575,0.258,0.587,0.53,0.387,0.517,0.836,0.566,0.358,0.524,0.771,0.531,0.909,1.0,0.914,0.808,0.748,0.688,0.647,0.601,0.584,0.583,0.564,0.542,0.53,0.468,0.457,0.454,0.447,0.437,0.427,0.426,0.418]
|
COD
|
2225831
|
ErMo2NaO8
|
data_[Na2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1816]
_cell_length_b [5.1816]
_cell_length_c [11.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaEr(MoO4)2]
_chemical_formula_sum '[Na2 Er2 Mo4 O16]'
_cell_volume [303.0713]
_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
[
Er Er0 4 0.0000 0.0000 0.5000 0.5
Na Na1 4 0.0000 0.0000 0.5000 0.5
Mo Mo2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.1532 0.2568 0.3353 1.0
]
|
[0.669,0.609,0.857,0.424,0.908,0.735,0.95,0.632,0.791,0.511,0.676,0.778,0.759,0.667,0.99,0.326,0.984,0.968,-100,-100,1.0,0.997,0.649,0.495,0.481,0.449,0.435,0.028,0.026,0.011,0.009,0.007,0.004,0.003,0.003,0.002,0.001,0.0,-100,-100]
|
COD
|
2312048
|
C32H22BrNO
|
data_[H88C128Br4N4O4]
loop_
_atom_type_symbol
_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 [12.2870]
_cell_length_b [15.5280]
_cell_length_c [16.1802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C32BrNO]
_chemical_formula_sum '[H88 C128 Br4 N4 O4]'
_cell_volume [2414.2181]
_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 0.0227 0.5753 0.8824 1.0
H H1 4 0.0439 0.5487 0.4478 1.0
H H2 4 0.0786 0.2028 0.0628 1.0
H H3 4 0.0827 0.7428 0.8515 1.0
H H4 4 0.0882 0.1369 0.9344 1.0
H H5 4 0.1032 0.0276 0.2223 1.0
H H6 4 0.1078 0.6523 0.1578 1.0
H H7 4 0.1125 0.1939 0.8148 1.0
H H8 4 0.1300 0.1513 0.4250 1.0
H H9 4 0.2151 0.0755 0.6997 1.0
H H10 4 0.2911 0.0025 0.3997 1.0
H H11 4 0.2984 0.2395 0.2252 1.0
H H12 4 0.3042 0.7251 0.9023 1.0
H H13 4 0.3209 0.5130 0.4072 1.0
H H14 4 0.3669 0.1342 0.5739 1.0
H H15 4 0.3712 0.1287 0.8935 1.0
H H16 4 0.3767 0.0484 0.1756 1.0
H H17 4 0.4376 0.1029 0.7714 1.0
H H18 4 0.4405 0.2280 0.0273 1.0
H H19 4 0.4426 0.1884 0.1682 1.0
H H20 4 0.4850 0.0941 0.4890 1.0
H H21 4 0.4886 0.2134 0.4019 1.0
C C22 4 0.0083 0.1558 0.8672 1.0
C C23 4 0.0089 0.0914 0.5791 1.0
C C24 4 0.0225 0.1894 0.7961 1.0
C C25 4 0.0380 0.6011 0.4752 1.0
C C26 4 0.0422 0.6372 0.0853 1.0
C C27 4 0.0717 0.1515 0.0912 1.0
C C28 4 0.0858 0.6150 0.0271 1.0
C C29 4 0.0944 0.7172 0.8042 1.0
C C30 4 0.0995 0.1370 0.4647 1.0
C C31 4 0.1262 0.6489 0.6594 1.0
C C32 4 0.1500 0.0919 0.6276 1.0
C C33 4 0.1515 0.6199 0.5881 1.0
C C34 4 0.1813 0.0651 0.2582 1.0
C C35 4 0.1832 0.1351 0.2044 1.0
C C36 4 0.1984 0.1163 0.5719 1.0
C C37 4 0.2255 0.7075 0.8338 1.0
C C38 4 0.2448 0.6715 0.7637 1.0
C C39 4 0.2885 0.6108 0.6276 1.0
C C40 4 0.2930 0.0501 0.3638 1.0
C C41 4 0.2976 0.1906 0.2600 1.0
C C42 4 0.3174 0.5879 0.5521 1.0
C C43 4 0.3440 0.0281 0.9594 1.0
C C44 4 0.3458 0.0040 0.0436 1.0
C C45 4 0.3459 0.1235 0.6204 1.0
C C46 4 0.3759 0.1118 0.9521 1.0
C C47 4 0.3793 0.0642 0.1201 1.0
C C48 4 0.4004 0.6299 0.7353 1.0
C C49 4 0.4082 0.1050 0.4172 1.0
C C50 4 0.4107 0.1757 0.3656 1.0
C C51 4 0.4149 0.1713 0.0308 1.0
C C52 4 0.4163 0.1477 0.1148 1.0
C C53 4 0.4547 0.1167 0.7232 1.0
Br Br54 4 0.2784 0.6172 0.0917 1.0
N N55 4 0.3787 0.6610 0.8002 1.0
O O56 4 0.3165 0.6446 0.5000 1.0
]
|
[0.291,0.308,0.176,0.27,0.673,0.207,0.648,0.311,0.482,0.405,0.352,0.453,0.492,0.252,0.536,0.246,0.318,0.394,0.439,0.385,1.0,0.875,0.794,0.788,0.77,0.763,0.734,0.621,0.619,0.614,0.61,0.593,0.574,0.566,0.552,0.54,0.509,0.505,0.478,0.475]
|
COD
|
2222406
|
C24H43ClN4NiO9
|
data_[Ni4H172C96N16Cl4.0O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7941]
_cell_length_b [17.3540]
_cell_length_c [17.6190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH43C24N4ClO9]
_chemical_formula_sum '[Ni4 H172 C96 N16 Cl4.0 O36]'
_cell_volume [2928.0591]
_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 0.3208 0.2153 0.1318 1.0
H H1 4 0.0042 0.2136 0.8216 1.0
H H2 4 0.0059 0.0741 0.6050 1.0
H H3 4 0.0142 0.1958 0.1648 1.0
H H4 4 0.0166 0.5190 0.4431 1.0
H H5 4 0.0470 0.0030 0.8600 1.0
H H6 4 0.0720 0.1610 0.7177 1.0
H H7 4 0.0835 0.6270 0.3177 1.0
H H8 4 0.0837 0.6509 0.4054 1.0
H H9 4 0.0973 0.5278 0.6181 1.0
H H10 4 0.1180 0.1110 0.7790 1.0
H H11 4 0.1186 0.0460 0.2564 1.0
H H12 4 0.1206 0.1395 0.0495 1.0
H H13 4 0.1712 0.1845 0.2687 1.0
H H14 4 0.1829 0.5036 0.9647 1.0
H H15 4 0.1983 0.1009 0.3771 1.0
H H16 4 0.2131 0.0271 0.0308 1.0
H H17 4 0.2133 0.6500 0.1451 1.0
H H18 4 0.2473 0.6581 0.7866 1.0
H H19 4 0.2552 0.0383 0.2213 1.0
H H20 4 0.2554 0.5980 0.8562 1.0
H H21 4 0.2901 0.5410 0.0898 1.0
H H22 4 0.2946 0.7155 0.9361 1.0
H H23 4 0.3117 0.1329 0.9778 1.0
H H24 4 0.3146 0.7294 0.3670 1.0
H H25 4 0.3162 0.6286 0.4832 1.0
H H26 4 0.3174 0.1655 0.3916 1.0
H H27 4 0.3177 0.7020 0.5384 1.0
H H28 4 0.3274 0.0360 0.1101 1.0
H H29 4 0.3473 0.5845 0.7922 1.0
H H30 4 0.3532 0.0800 0.3679 1.0
H H31 4 0.3697 0.2252 0.8013 1.0
H H32 4 0.3850 0.7317 0.2532 1.0
H H33 4 0.4044 0.1428 0.5392 1.0
H H34 4 0.4064 0.6866 0.7146 1.0
H H35 4 0.4229 0.1568 0.6871 1.0
H H36 4 0.4255 0.0662 0.0024 1.0
H H37 4 0.4281 0.1314 0.2465 1.0
H H38 4 0.4397 0.6392 0.5579 1.0
H H39 4 0.4543 0.6006 0.9693 1.0
H H40 4 0.4601 0.0701 0.5928 1.0
H H41 4 0.4714 0.2448 0.9975 1.0
H H42 4 0.4785 0.6309 0.3891 1.0
H H43 4 0.4850 0.2150 0.3447 1.0
C C44 4 0.0067 0.1561 0.5225 1.0
C C45 4 0.0246 0.7465 0.5873 1.0
C C46 4 0.0254 0.0123 0.1121 1.0
C C47 4 0.0259 0.6456 0.3531 1.0
C C48 4 0.0391 0.5903 0.9456 1.0
C C49 4 0.0603 0.6792 0.0524 1.0
C C50 4 0.0915 0.0883 0.1453 1.0
C C51 4 0.1329 0.1975 0.5661 1.0
C C52 4 0.1508 0.5480 0.9873 1.0
C C53 4 0.1695 0.6353 0.0938 1.0
C C54 4 0.1784 0.0737 0.2264 1.0
C C55 4 0.2147 0.5704 0.0612 1.0
C C56 4 0.2428 0.1426 0.2747 1.0
C C57 4 0.2719 0.0646 0.0655 1.0
C C58 4 0.2814 0.1203 0.3605 1.0
C C59 4 0.3088 0.6234 0.8222 1.0
C C60 4 0.3652 0.7373 0.9093 1.0
C C61 4 0.3674 0.1046 0.0226 1.0
C C62 4 0.3759 0.6662 0.5161 1.0
C C63 4 0.4285 0.6699 0.8715 1.0
C C64 4 0.4381 0.2353 0.2933 1.0
C C65 4 0.4553 0.7292 0.7466 1.0
C C66 4 0.4608 0.7112 0.4669 1.0
C C67 4 0.4879 0.1160 0.5673 1.0
N N68 4 0.1821 0.1218 0.0936 1.0
N N69 4 0.3653 0.1719 0.2449 1.0
N N70 4 0.4586 0.1592 0.0746 1.0
N N71 4 0.4733 0.1995 0.6767 1.0
Cl Cl72 4 0.3438 0.5040 0.2824 0.639
Cl Cl73 4 0.3673 0.0103 0.7842 0.361
O O74 4 0.2850 0.0248 0.8399 0.361
O O75 4 0.2976 0.0479 0.7134 0.361
O O76 4 0.4169 0.5535 0.2515 0.361
O O77 4 0.4898 0.0527 0.8183 0.361
O O78 4 0.0144 0.7440 0.1600 1.0
O O79 4 0.0163 0.6852 0.5547 1.0
O O80 4 0.0544 0.1439 0.7603 1.0
O O81 4 0.1559 0.2028 0.6392 1.0
O O82 4 0.2001 0.0061 0.7450 0.639
O O83 4 0.2165 0.2272 0.5288 1.0
O O84 4 0.3623 0.5075 0.3643 0.639
O O85 4 0.3697 0.5818 0.2736 0.639
O O86 4 0.4344 0.0455 0.7580 0.639
]
|
[0.137,0.274,0.127,0.265,0.271,0.213,0.283,0.298,0.414,0.117,0.434,0.178,0.113,0.31,0.505,0.469,0.249,0.527,0.417,0.219,1.0,0.958,0.661,0.648,0.619,0.599,0.578,0.547,0.478,0.468,0.441,0.417,0.403,0.386,0.373,0.352,0.351,0.345,0.297,0.292]
|
COD
|
2206695
|
C24H18CdMoN4O5
|
data_[Cd4Mo4H72C96N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9010]
_cell_length_b [15.3700]
_cell_length_c [10.7420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdMoH18C24N4O5]
_chemical_formula_sum '[Cd4 Mo4 H72 C96 N16 O20]'
_cell_volume [2248.1604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2358 0.6439 0.1564 1.0
Mo Mo1 4 0.1729 0.6352 0.4925 1.0
H H2 4 0.0064 0.1475 0.7960 1.0
H H3 4 0.0076 0.5002 0.3297 1.0
H H4 4 0.0356 0.1514 0.2605 1.0
H H5 4 0.0730 0.7033 0.8966 1.0
H H6 4 0.0930 0.1237 0.0556 1.0
H H7 4 0.1011 0.2378 0.4265 1.0
H H8 4 0.1740 0.0656 0.0554 1.0
H H9 4 0.1974 0.2490 0.1535 1.0
H H10 4 0.2599 0.6374 0.8459 1.0
H H11 4 0.2749 0.1835 0.8381 1.0
H H12 4 0.2865 0.0333 0.8447 1.0
H H13 4 0.2885 0.1045 0.2734 1.0
H H14 4 0.3309 0.1000 0.4870 1.0
H H15 4 0.3381 0.1195 0.0604 1.0
H H16 4 0.3754 0.6209 0.7188 1.0
H H17 4 0.3793 0.6496 0.4437 1.0
H H18 4 0.4615 0.1406 0.9502 1.0
H H19 4 0.4633 0.1064 0.6896 1.0
C C20 4 0.0227 0.5227 0.7485 1.0
C C21 4 0.0244 0.6102 0.7680 1.0
C C22 4 0.0655 0.1262 0.3372 1.0
C C23 4 0.0675 0.0330 0.3484 1.0
C C24 4 0.0725 0.6434 0.8846 1.0
C C25 4 0.1060 0.1777 0.4349 1.0
C C26 4 0.1161 0.5061 0.9625 1.0
C C27 4 0.1570 0.1399 0.5531 1.0
C C28 4 0.1639 0.0493 0.5657 1.0
C C29 4 0.2005 0.1906 0.6582 1.0
C C30 4 0.2473 0.1507 0.7670 1.0
C C31 4 0.2533 0.0597 0.7706 1.0
C C32 4 0.3257 0.6310 0.8844 1.0
C C33 4 0.3543 0.1096 0.3127 1.0
C C34 4 0.3796 0.1071 0.4398 1.0
C C35 4 0.3952 0.6215 0.8068 1.0
C C36 4 0.4030 0.1246 0.1035 1.0
C C37 4 0.4265 0.1201 0.2371 1.0
C C38 4 0.4280 0.6421 0.3967 1.0
C C39 4 0.4460 0.6243 0.0658 1.0
C C40 4 0.4739 0.6267 0.2036 1.0
C C41 4 0.4761 0.1364 0.0384 1.0
C C42 4 0.4796 0.1149 0.5047 1.0
C C43 4 0.4902 0.6132 0.8609 1.0
N N44 4 0.1179 0.5934 0.9797 1.0
N N45 4 0.2139 0.0096 0.6735 1.0
N N46 4 0.3501 0.6313 0.0101 1.0
N N47 4 0.4009 0.6374 0.2703 1.0
O O48 4 0.0488 0.6171 0.4829 1.0
O O49 4 0.1514 0.1171 0.0445 1.0
O O50 4 0.1913 0.6648 0.3405 1.0
O O51 4 0.2148 0.7190 0.6020 1.0
O O52 4 0.2410 0.5418 0.5429 1.0
]
|
[0.291,0.31,0.401,0.598,0.282,0.396,0.398,0.595,0.248,0.312,0.389,0.557,0.205,0.158,0.291,0.267,0.477,0.387,0.389,0.656,1.0,0.588,0.433,0.31,0.224,0.207,0.193,0.191,0.184,0.184,0.175,0.169,0.165,0.16,0.157,0.147,0.139,0.139,0.137,0.137]
|
COD
|
2202084
|
C11H16O2
|
data_[H128C88O16]
loop_
_atom_type_symbol
_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 [14.2924]
_cell_length_b [5.4060]
_cell_length_c [28.1823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C11O2]
_chemical_formula_sum '[H128 C88 O16]'
_cell_volume [1993.4702]
_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 0.0262 0.0113 0.8881 1.0
H H1 4 0.0382 0.2133 0.5461 1.0
H H2 4 0.0388 0.6728 0.1739 1.0
H H3 4 0.0571 0.7207 0.8331 1.0
H H4 4 0.0608 0.5634 0.7021 1.0
H H5 4 0.0656 0.0329 0.5949 1.0
H H6 4 0.1095 0.5229 0.0519 1.0
H H7 4 0.1185 0.1800 0.8880 1.0
H H8 4 0.1246 0.5642 0.5166 1.0
H H9 4 0.1433 0.1988 0.9958 1.0
H H10 4 0.1499 0.6226 0.9220 1.0
H H11 4 0.1735 0.2267 0.6670 1.0
H H12 4 0.1738 0.7355 0.3002 1.0
H H13 4 0.2188 0.5269 0.5003 1.0
H H14 4 0.2344 0.7187 0.1817 1.0
H H15 4 0.2347 0.6123 0.7285 1.0
H H16 4 0.2639 0.7286 0.5997 1.0
H H17 4 0.2798 0.1295 0.8770 1.0
H H18 4 0.2921 0.2382 0.5697 1.0
H H19 4 0.2938 0.0581 0.4793 1.0
H H20 4 0.3149 0.0444 0.8322 1.0
H H21 4 0.3474 0.6431 0.8651 1.0
H H22 4 0.3485 0.1680 0.2152 1.0
H H23 4 0.3496 0.5548 0.2601 1.0
H H24 4 0.3549 0.6392 0.5844 1.0
H H25 4 0.3813 0.1099 0.4587 1.0
H H26 4 0.3877 0.6299 0.9932 1.0
H H27 4 0.4085 0.6863 0.7753 1.0
H H28 4 0.4174 0.1216 0.1583 1.0
H H29 4 0.4443 0.5236 0.4497 1.0
H H30 4 0.4790 0.5530 0.4026 1.0
H H31 4 0.4904 0.7193 0.9409 1.0
C C32 4 0.0062 0.6817 0.6822 1.0
C C33 4 0.0648 0.0614 0.8673 1.0
C C34 4 0.0913 0.1077 0.5708 1.0
C C35 4 0.1135 0.6652 0.3543 1.0
C C36 4 0.1220 0.1198 0.7826 1.0
C C37 4 0.1704 0.5874 0.3207 1.0
C C38 4 0.1767 0.0525 0.0161 1.0
C C39 4 0.1817 0.6958 0.9017 1.0
C C40 4 0.1848 0.2381 0.1008 1.0
C C41 4 0.2144 0.2012 0.1512 1.0
C C42 4 0.2445 0.1306 0.0717 1.0
C C43 4 0.2762 0.6667 0.7096 1.0
C C44 4 0.2805 0.5111 0.3546 1.0
C C45 4 0.2818 0.6650 0.9180 1.0
C C46 4 0.3065 0.0567 0.1860 1.0
C C47 4 0.3093 0.5876 0.6013 1.0
C C48 4 0.3406 0.7255 0.3885 1.0
C C49 4 0.3414 0.5189 0.9666 1.0
C C50 4 0.3702 0.7026 0.2459 1.0
C C51 4 0.3739 0.5234 0.6582 1.0
C C52 4 0.4454 0.7385 0.6828 1.0
C C53 4 0.4483 0.6378 0.4236 1.0
O O54 4 0.0470 0.2398 0.2858 1.0
O O55 4 0.1530 0.1752 0.7499 1.0
O O56 4 0.4369 0.6266 0.2208 1.0
O O57 4 0.4899 0.2000 0.3322 1.0
]
|
[0.376,0.175,0.409,0.385,0.791,0.14,0.437,0.368,0.567,0.517,0.447,0.378,0.999,0.247,0.496,0.574,0.253,0.229,0.856,0.678,1.0,0.623,0.534,0.479,0.387,0.316,0.315,0.284,0.253,0.242,0.24,0.235,0.208,0.203,0.192,0.169,0.167,0.165,0.157,0.149]
|
COD
|
1552297
|
C10H18CoKN5O7S4
|
data_[K4Co4H72C40S16N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_12_12_1]
_cell_length_a [9.3713]
_cell_length_b [14.1059]
_cell_length_c [15.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KCoH18C10S4N5O7]
_chemical_formula_sum '[K4 Co4 H72 C40 S16 N20 O28]'
_cell_volume [2079.9798]
_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 0.1220 0.1147 0.3523 1.0
Co Co1 4 0.1211 0.7338 0.5184 1.0
H H2 4 0.0522 0.7108 0.9470 1.0
H H3 4 0.0590 0.7726 0.2700 1.0
H H4 4 0.0630 0.9680 0.5010 1.0
H H5 4 0.0759 0.9614 0.9737 1.0
H H6 4 0.0886 0.6423 0.8081 1.0
H H7 4 0.0890 0.0520 0.5450 1.0
H H8 4 0.1150 0.8650 0.0700 1.0
H H9 4 0.1232 0.2811 0.6906 1.0
H H10 4 0.1301 0.7457 0.7733 1.0
H H11 4 0.1316 0.4476 0.6086 1.0
H H12 4 0.1350 0.6890 0.2840 1.0
H H13 4 0.1500 0.6930 0.1456 1.0
H H14 4 0.1678 0.5157 0.4758 1.0
H H15 4 0.1760 0.1350 0.6788 1.0
H H16 4 0.1810 0.3390 0.3180 1.0
H H17 4 0.1999 0.5338 0.0033 1.0
H H18 4 0.2017 0.2798 0.5144 1.0
H H19 4 0.2058 0.4223 0.4384 1.0
C C20 4 0.0299 0.8975 0.9705 1.0
C C21 4 0.0425 0.7490 0.8937 1.0
C C22 4 0.0707 0.3617 0.8688 1.0
C C23 4 0.0717 0.1057 0.0915 1.0
C C24 4 0.1146 0.2540 0.6321 1.0
C C25 4 0.1262 0.4091 0.5554 1.0
C C26 4 0.1299 0.7043 0.8242 1.0
C C27 4 0.1678 0.3742 0.1364 1.0
C C28 4 0.1981 0.3141 0.5699 1.0
C C29 4 0.2266 0.1367 0.8865 1.0
S S30 4 0.0661 0.4261 0.2072 1.0
S S31 4 0.1334 0.0732 0.8203 1.0
S S32 4 0.1681 0.4334 0.8118 1.0
S S33 4 0.1928 0.0589 0.1511 1.0
N N34 4 0.0019 0.3107 0.9099 1.0
N N35 4 0.0171 0.6375 0.4524 1.0
N N36 4 0.2071 0.8195 0.4350 1.0
N N37 4 0.2080 0.4581 0.4865 1.0
N N38 4 0.2394 0.3376 0.0867 1.0
O O39 4 0.0319 0.8560 0.0505 1.0
O O40 4 0.0456 0.0272 0.5028 1.0
O O41 4 0.0753 0.7170 0.2517 1.0
O O42 4 0.0999 0.8424 0.9073 1.0
O O43 4 0.1598 0.6684 0.0965 1.0
O O44 4 0.1764 0.1610 0.6299 1.0
O O45 4 0.2275 0.3081 0.3548 1.0
]
|
[0.298,0.282,0.283,0.337,0.337,0.379,0.358,0.358,0.427,0.58,0.489,0.496,0.489,0.255,0.255,0.38,0.615,0.272,0.865,0.329,1.0,0.857,0.446,0.346,0.338,0.319,0.24,0.229,0.215,0.18,0.178,0.173,0.172,0.164,0.163,0.16,0.159,0.144,0.133,0.133]
|
COD
|
2205282
|
C7H9NO4S
|
data_[H18C14S2N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3210]
_cell_length_b [8.2340]
_cell_length_c [8.3540]
_cell_angle_alpha [62.0500]
_cell_angle_beta [65.3400]
_cell_angle_gamma [74.0400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C7SNO4]
_chemical_formula_sum '[H18 C14 S2 N2 O8]'
_cell_volume [402.2954]
_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 0.0640 0.3490 0.1170 1.0
H H1 2 0.1470 0.2000 0.2860 1.0
H H2 2 0.1520 0.5740 0.5100 1.0
H H3 2 0.1720 0.4030 0.1980 1.0
H H4 2 0.1790 0.8720 0.2490 1.0
H H5 2 0.2560 0.6270 0.8940 1.0
H H6 2 0.3130 0.9040 0.0690 1.0
H H7 2 0.3700 0.9100 0.2060 1.0
H H8 2 0.4250 0.8370 0.5960 1.0
C C9 2 0.1705 0.3057 0.1674 1.0
C C10 2 0.2715 0.5314 0.4307 1.0
C C11 2 0.3461 0.3464 0.4875 1.0
C C12 2 0.3735 0.5843 0.8127 1.0
C C13 2 0.3757 0.6567 0.2520 1.0
C C14 2 0.4460 0.3982 0.8706 1.0
C C15 2 0.4776 0.7111 0.6333 1.0
S S16 2 0.2072 0.1797 0.7074 1.0
N N17 2 0.3040 0.8525 0.1882 1.0
O O18 2 0.0620 0.2766 0.8221 1.0
O O19 2 0.1115 0.0881 0.6530 1.0
O O20 2 0.3589 0.0521 0.7911 1.0
O O21 2 0.3607 0.2603 0.0404 1.0
]
|
[0.303,0.279,0.33,0.486,0.211,0.357,0.556,0.285,0.508,0.417,0.495,0.877,0.625,0.617,0.406,0.151,0.296,0.233,0.599,0.52,1.0,0.534,0.514,0.467,0.42,0.371,0.32,0.32,0.316,0.313,0.312,0.303,0.293,0.29,0.254,0.253,0.25,0.234,0.212,0.211]
|
COD
|
2012093
|
C6Ag2K4N6S6
|
data_[K16Ag8C24S24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
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 [9.8701]
_cell_length_b [20.0893]
_cell_length_c [12.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2AgC3(SN)3]
_chemical_formula_sum '[K16 Ag8 C24 S24 N24]'
_cell_volume [2029.7969]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0314 0.0976 0.3904 1.0
K K1 4 0.2054 0.7355 0.4576 1.0
K K2 4 0.2984 0.2199 0.7883 1.0
K K3 4 0.4911 0.1071 0.1231 1.0
Ag Ag4 4 0.0174 0.5719 0.6002 1.0
Ag Ag5 4 0.4985 0.0481 0.6217 1.0
C C6 4 0.0510 0.6130 0.8771 1.0
C C7 4 0.0702 0.2282 0.9129 1.0
C C8 4 0.2197 0.5645 0.4528 1.0
C C9 4 0.3170 0.0484 0.7770 1.0
C C10 4 0.4590 0.7185 0.8618 1.0
C C11 4 0.4726 0.1283 0.3676 1.0
S S12 4 0.1104 0.1770 0.0329 1.0
S S13 4 0.1308 0.5547 0.8355 1.0
S S14 4 0.2277 0.5136 0.5615 1.0
S S15 4 0.2713 0.0019 0.6496 1.0
S S16 4 0.3544 0.0696 0.3678 1.0
S S17 4 0.4194 0.6600 0.7540 1.0
N N18 4 0.0017 0.1535 0.5892 1.0
N N19 4 0.0437 0.2362 0.3299 1.0
N N20 4 0.2161 0.6009 0.3789 1.0
N N21 4 0.3489 0.0814 0.8641 1.0
N N22 4 0.4494 0.6693 0.1376 1.0
N N23 4 0.4851 0.7402 0.4362 1.0
]
|
[0.467,0.363,0.655,0.445,0.572,0.498,0.403,0.513,0.633,0.317,0.872,0.42,0.49,0.557,0.176,0.666,0.533,0.465,0.589,0.796,1.0,0.758,0.693,0.688,0.634,0.608,0.569,0.542,0.541,0.511,0.51,0.508,0.489,0.468,0.45,0.409,0.408,0.4,0.393,0.368]
|
COD
|
2236098
|
C20H18ClN3
|
data_[H144C160N24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.3835]
_cell_length_b [16.9840]
_cell_length_c [18.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H18C20N3Cl]
_chemical_formula_sum '[H144 C160 N24 Cl8]'
_cell_volume [3572.2171]
_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 0.0026 0.1808 0.2751 0.859
H H1 8 0.0096 0.0998 0.0457 0.859
H H2 8 0.0101 0.7493 0.8351 0.859
H H3 8 0.0116 0.2021 0.0796 0.141
H H4 8 0.0234 0.0317 0.9105 1.0
H H5 8 0.0237 0.6915 0.6300 1.0
H H6 8 0.0390 0.6952 0.2104 0.141
H H7 8 0.0499 0.0758 0.0354 0.141
H H8 8 0.0848 0.2277 0.1865 0.141
H H9 8 0.0912 0.6551 0.3827 0.141
H H10 8 0.0922 0.6847 0.3655 0.859
H H11 8 0.1005 0.7387 0.0332 1.0
H H12 8 0.1048 0.1366 0.1982 0.141
H H13 8 0.1049 0.5317 0.3746 1.0
H H14 8 0.1219 0.1179 0.5303 1.0
H H15 8 0.1238 0.0566 0.0710 0.859
H H16 8 0.1238 0.7118 0.2415 0.859
H H17 8 0.1255 0.1307 0.1793 0.859
H H18 8 0.1268 0.7079 0.2747 0.141
H H19 8 0.1303 0.1868 0.1121 0.859
H H20 8 0.1313 0.0758 0.1044 0.141
H H21 8 0.1349 0.5457 0.9382 1.0
H H22 8 0.1580 0.5904 0.1998 1.0
H H23 8 0.1685 0.5792 0.2836 1.0
H H24 8 0.1982 0.0496 0.6276 1.0
H H25 8 0.2139 0.6042 0.9030 1.0
C C26 8 0.0065 0.6601 0.3866 0.141
C C27 8 0.0159 0.5452 0.1096 1.0
C C28 8 0.0190 0.5109 0.6954 1.0
C C29 8 0.0217 0.5274 0.2420 1.0
C C30 8 0.0243 0.5137 0.3786 1.0
C C31 8 0.0261 0.0074 0.3257 1.0
C C32 8 0.0268 0.6948 0.3332 0.859
C C33 8 0.0471 0.1765 0.1860 0.141
C C34 8 0.0507 0.0795 0.0878 1.0
C C35 8 0.0646 0.6741 0.2565 1.0
C C36 8 0.0807 0.1502 0.1384 0.859
C C37 8 0.0950 0.6762 0.6099 1.0
C C38 8 0.1069 0.5680 0.7022 1.0
C C39 8 0.1141 0.5911 0.2448 1.0
C C40 8 0.1143 0.5498 0.8340 1.0
C C41 8 0.1407 0.7182 0.5519 1.0
C C42 8 0.1537 0.6121 0.6381 1.0
C C43 8 0.1553 0.5862 0.7700 1.0
C C44 8 0.1935 0.1328 0.5503 1.0
C C45 8 0.2399 0.0918 0.6083 1.0
C C46 8 0.2459 0.6953 0.5229 1.0
C C47 8 0.2496 0.6420 0.7766 1.0
N N48 8 0.0489 0.5723 0.0568 1.0
N N49 8 0.1599 0.5689 0.8998 1.0
N N50 8 0.1738 0.1847 0.7854 1.0
Cl Cl51 8 0.1947 0.2465 0.4496 1.0
]
|
[0.208,0.246,0.215,0.157,0.322,0.203,0.354,0.31,0.367,0.393,0.333,0.243,0.333,0.356,0.27,0.276,0.294,0.291,0.455,0.496,1.0,0.718,0.676,0.529,0.487,0.409,0.323,0.307,0.297,0.291,0.282,0.277,0.276,0.267,0.222,0.214,0.175,0.167,0.162,0.159]
|
COD
|
2021612
|
CuLuS3Sr
|
data_[Sr4Lu4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9110]
_cell_length_b [12.9504]
_cell_length_c [10.0206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrLuCuS3]
_chemical_formula_sum '[Sr4 Lu4 Cu4 S12]'
_cell_volume [507.5400]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2522 0.7500 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.4707 0.2500 1.0
S S3 8 0.0000 0.3646 0.0637 1.0
S S4 4 0.0000 0.0758 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
|
2020019
|
C17H22N2O4S
|
data_[H44C34S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9881]
_cell_length_b [8.9052]
_cell_length_c [14.0530]
_cell_angle_alpha [101.1850]
_cell_angle_beta [90.9640]
_cell_angle_gamma [114.9090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C17S(NO2)2]
_chemical_formula_sum '[H44 C34 S2 N4 O8]'
_cell_volume [883.9864]
_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 0.0152 0.3431 0.8618 1.0
H H1 2 0.0294 0.1710 0.8674 1.0
H H2 2 0.0541 0.1949 0.2352 1.0
H H3 2 0.0624 0.7192 0.7036 1.0
H H4 2 0.0673 0.7661 0.3595 1.0
H H5 2 0.0784 0.1395 0.4384 1.0
H H6 2 0.0928 0.2453 0.0870 1.0
H H7 2 0.1040 0.6170 0.2939 1.0
H H8 2 0.1536 0.9202 0.7458 1.0
H H9 2 0.1754 0.3479 0.9340 1.0
H H10 2 0.2367 0.0738 0.4364 1.0
H H11 2 0.2490 0.5130 0.4720 0.59
H H12 2 0.2510 0.4650 0.5330 0.41
H H13 2 0.2693 0.8041 0.3264 1.0
H H14 2 0.2763 0.2485 0.4055 1.0
H H15 2 0.2931 0.7370 0.0916 1.0
H H16 2 0.3150 0.0842 0.6061 1.0
H H17 2 0.3330 0.7220 0.6328 1.0
H H18 2 0.3348 0.1090 0.0190 1.0
H H19 2 0.4129 0.2441 0.7665 1.0
H H20 2 0.4184 0.3116 0.0498 1.0
H H21 2 0.4249 0.2206 0.9408 1.0
H H22 2 0.4402 0.5205 0.8064 1.0
C C23 2 0.0274 0.7603 0.9247 1.0
C C24 2 0.0460 0.2821 0.9051 1.0
C C25 2 0.0699 0.8098 0.7582 1.0
C C26 2 0.0805 0.7421 0.0149 1.0
C C27 2 0.1435 0.7864 0.8512 1.0
C C28 2 0.1582 0.7196 0.3463 1.0
C C29 2 0.2100 0.6763 0.4366 1.0
C C30 2 0.2123 0.1745 0.4494 1.0
C C31 2 0.2557 0.7497 0.0303 1.0
C C32 2 0.2823 0.2691 0.5534 1.0
C C33 2 0.3216 0.7938 0.8693 1.0
C C34 2 0.3254 0.1966 0.6229 1.0
C C35 2 0.3591 0.5230 0.6676 1.0
C C36 2 0.3795 0.7751 0.9601 1.0
C C37 2 0.3840 0.2920 0.7175 1.0
C C38 2 0.4010 0.4553 0.7413 1.0
C C39 2 0.4332 0.2157 0.0097 1.0
S S40 2 0.4725 0.8375 0.7764 1.0
N N41 2 0.3004 0.4299 0.5765 1.0
N N42 2 0.3693 0.6847 0.6802 1.0
O O43 2 0.2147 0.5316 0.4235 1.0
O O44 2 0.2480 0.7746 0.5172 1.0
O O45 2 0.3567 0.1640 0.1932 1.0
O O46 2 0.4804 0.9864 0.7482 1.0
]
|
[0.296,0.276,0.251,0.276,0.211,0.129,0.464,0.257,0.224,0.151,0.306,0.349,0.583,0.209,0.339,0.379,0.187,0.342,0.296,0.394,1.0,0.814,0.774,0.686,0.416,0.35,0.298,0.291,0.288,0.277,0.267,0.264,0.255,0.238,0.224,0.214,0.212,0.201,0.198,0.192]
|
COD
|
2240502
|
C25H26N2O2S2
|
data_[H104C100S8N8O8]
loop_
_atom_type_symbol
_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 [19.7865]
_cell_length_b [6.8600]
_cell_length_c [16.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26C25S2(NO)2]
_chemical_formula_sum '[H104 C100 S8 N8 O8]'
_cell_volume [2188.3051]
_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 0.0107 0.1442 0.1139 1.0
H H1 4 0.0314 0.6917 0.2053 1.0
H H2 4 0.0624 0.2103 0.8821 1.0
H H3 4 0.0664 0.1344 0.7048 1.0
H H4 4 0.0692 0.5634 0.4955 1.0
H H5 4 0.0987 0.7369 0.5540 1.0
H H6 4 0.1284 0.5547 0.7618 1.0
H H7 4 0.1365 0.0506 0.5503 1.0
H H8 4 0.1410 0.6591 0.4808 1.0
H H9 4 0.1411 0.2411 0.4943 1.0
H H10 4 0.1490 0.6274 0.3267 1.0
H H11 4 0.1549 0.1860 0.1694 1.0
H H12 4 0.2443 0.1429 0.0853 1.0
H H13 4 0.2807 0.0080 0.7236 1.0
H H14 4 0.2976 0.5130 0.4791 1.0
H H15 4 0.3345 0.6559 0.8981 1.0
H H16 4 0.3480 0.0985 0.0458 1.0
H H17 4 0.3653 0.0069 0.4615 1.0
H H18 4 0.3762 0.5704 0.4897 1.0
H H19 4 0.3945 0.2002 0.6800 1.0
H H20 4 0.4064 0.6678 0.3212 1.0
H H21 4 0.4138 0.5971 0.1171 1.0
H H22 4 0.4407 0.1704 0.9008 1.0
H H23 4 0.4592 0.2315 0.4896 1.0
H H24 4 0.4822 0.6746 0.5600 1.0
H H25 4 0.4843 0.0825 0.2114 1.0
C C26 4 0.0046 0.7245 0.8855 1.0
C C27 4 0.0080 0.6002 0.1693 1.0
C C28 4 0.0290 0.0927 0.6684 1.0
C C29 4 0.0476 0.1581 0.3830 1.0
C C30 4 0.0603 0.6688 0.9391 1.0
C C31 4 0.0822 0.0259 0.4370 1.0
C C32 4 0.0953 0.6849 0.4975 1.0
C C33 4 0.1418 0.0968 0.4933 1.0
C C34 4 0.1647 0.5738 0.7279 1.0
C C35 4 0.1804 0.0686 0.1731 1.0
C C36 4 0.1865 0.6061 0.2947 1.0
C C37 4 0.2024 0.7484 0.7340 1.0
C C38 4 0.2336 0.0427 0.1226 1.0
C C39 4 0.2412 0.1860 0.3866 1.0
C C40 4 0.2558 0.7241 0.1829 1.0
C C41 4 0.2708 0.6286 0.6267 1.0
C C42 4 0.3375 0.5272 0.5189 1.0
C C43 4 0.3613 0.5340 0.9027 1.0
C C44 4 0.4313 0.5713 0.8749 1.0
C C45 4 0.4390 0.1674 0.6667 1.0
C C46 4 0.4432 0.7458 0.8349 1.0
C C47 4 0.4505 0.5092 0.1286 1.0
C C48 4 0.4748 0.2464 0.9345 1.0
C C49 4 0.4851 0.0607 0.3932 1.0
C C50 4 0.4920 0.2036 0.1853 1.0
S S51 4 0.2244 0.0167 0.4635 1.0
S S52 4 0.3176 0.1560 0.3391 1.0
N N53 4 0.1993 0.1730 0.8680 1.0
N N54 4 0.2217 0.0510 0.8063 1.0
O O55 4 0.2943 0.5609 0.1857 1.0
O O56 4 0.3237 0.6680 0.5803 1.0
]
|
[0.471,0.22,0.593,0.314,0.782,0.353,0.258,0.247,0.2,0.792,0.471,0.334,0.361,0.949,0.631,0.607,0.484,0.082,0.301,0.792,1.0,0.997,0.747,0.67,0.547,0.541,0.529,0.502,0.499,0.489,0.483,0.479,0.464,0.453,0.445,0.442,0.413,0.39,0.356,0.331]
|
COD
|
2220420
|
Cs2H8MgO16P4
|
data_[Cs2Mg1P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0935]
_cell_length_b [7.4606]
_cell_length_c [8.0230]
_cell_angle_alpha [83.7760]
_cell_angle_beta [68.5580]
_cell_angle_gamma [87.8500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2MgP4(HO2)8]
_chemical_formula_sum '[Cs2 Mg1 P4 H8 O16]'
_cell_volume [392.8740]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0904 0.7039 0.2784 1.0
Mg Mg1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.2241 0.8015 0.7482 1.0
P P3 2 0.3736 0.2528 0.2388 1.0
H H4 2 0.0655 0.2565 0.1046 1.0
H H5 2 0.2828 0.0417 0.4276 1.0
H H6 2 0.3550 0.2010 0.7190 1.0
H H7 2 0.4130 0.3190 0.8170 1.0
O O8 2 0.0263 0.7926 0.9174 1.0
O O9 2 0.2428 0.6495 0.6364 1.0
O O10 2 0.2566 0.9895 0.6486 1.0
O O11 2 0.2791 0.0628 0.3238 1.0
O O12 2 0.3041 0.3164 0.0855 1.0
O O13 2 0.3344 0.3767 0.3829 1.0
O O14 2 0.3856 0.7786 0.8515 1.0
O O15 2 0.4211 0.2941 0.7146 1.0
]
|
[0.329,0.359,0.266,0.266,0.338,0.467,0.359,0.276,0.784,0.616,0.423,0.512,0.55,0.521,0.305,0.299,0.523,0.488,0.199,0.711,1.0,0.995,0.831,0.769,0.716,0.572,0.555,0.541,0.522,0.511,0.501,0.492,0.482,0.475,0.472,0.459,0.428,0.425,0.4,0.4]
|
COD
|
2225149
|
C15H19NO5
|
data_[H76C60N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3790]
_cell_length_b [11.3930]
_cell_length_c [12.2830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C15NO5]
_chemical_formula_sum '[H76 C60 N4 O20]'
_cell_volume [1586.6075]
_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 0.0543 0.5413 0.5803 1.0
H H1 4 0.0880 0.6234 0.6806 1.0
H H2 4 0.1122 0.5059 0.2498 1.0
H H3 4 0.1357 0.6976 0.1980 1.0
H H4 4 0.1420 0.0030 0.1769 1.0
H H5 4 0.1625 0.1021 0.4460 1.0
H H6 4 0.1810 0.5911 0.8932 1.0
H H7 4 0.2145 0.0150 0.9560 1.0
H H8 4 0.3002 0.0485 0.0580 1.0
H H9 4 0.3391 0.5441 0.4738 1.0
H H10 4 0.3469 0.2308 0.7562 1.0
H H11 4 0.3919 0.0976 0.3852 1.0
H H12 4 0.3984 0.1424 0.8458 1.0
H H13 4 0.3995 0.5862 0.2359 1.0
H H14 4 0.4158 0.6961 0.3124 1.0
H H15 4 0.4414 0.1854 0.4761 1.0
H H16 4 0.4502 0.1464 0.7316 1.0
H H17 4 0.4791 0.1088 0.1972 1.0
H H18 4 0.4792 0.5827 0.0607 1.0
C C19 4 0.1165 0.5640 0.6339 1.0
C C20 4 0.1269 0.5237 0.1783 1.0
C C21 4 0.1353 0.0644 0.6031 1.0
C C22 4 0.1404 0.6375 0.1472 1.0
C C23 4 0.1564 0.0414 0.4958 1.0
C C24 4 0.1613 0.6645 0.0391 1.0
C C25 4 0.1682 0.5738 0.9652 1.0
C C26 4 0.1776 0.7121 0.4995 1.0
C C27 4 0.2210 0.6131 0.5759 1.0
C C28 4 0.2737 0.5141 0.5097 1.0
C C29 4 0.3195 0.6542 0.6591 1.0
C C30 4 0.4173 0.1925 0.7869 1.0
C C31 4 0.4540 0.6455 0.2639 1.0
C C32 4 0.4610 0.1385 0.4152 1.0
C C33 4 0.4942 0.7164 0.1705 1.0
N N34 4 0.1227 0.1876 0.6368 1.0
O O35 4 0.1050 0.2088 0.7318 1.0
O O36 4 0.1312 0.2370 0.0679 1.0
O O37 4 0.1533 0.6917 0.4029 1.0
O O38 4 0.3323 0.6231 0.7523 1.0
O O39 4 0.3918 0.7247 0.6108 1.0
]
|
[0.176,0.261,0.247,0.35,0.196,0.32,0.294,0.486,0.315,0.173,0.204,0.122,0.262,0.364,0.212,0.208,0.331,0.356,0.321,0.442,1.0,0.934,0.703,0.638,0.424,0.378,0.312,0.218,0.199,0.197,0.192,0.177,0.156,0.151,0.127,0.123,0.123,0.119,0.106,0.105]
|
COD
|
2022546
|
C20H32AgBF4N8S2
|
data_[Ag2B2H64C40S4N16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1813]
_cell_length_b [10.2237]
_cell_length_c [15.0154]
_cell_angle_alpha [73.4460]
_cell_angle_beta [82.3980]
_cell_angle_gamma [61.7810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgBH32C20S2(N2F)4]
_chemical_formula_sum '[Ag2 B2 H64 C40 S4 N16 F8]'
_cell_volume [1320.1101]
_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
[
Ag Ag0 1 0.0000 0.0000 0.5000 1.0
Ag Ag1 1 0.0000 0.5000 0.0000 1.0
B B2 2 0.2911 0.9973 0.7998 1.0
H H3 2 0.0075 0.2228 0.9366 1.0
H H4 2 0.0318 0.9664 0.7304 1.0
H H5 2 0.0536 0.8123 0.9600 1.0
H H6 2 0.0738 0.2680 0.5131 1.0
H H7 2 0.1061 0.7738 0.2821 1.0
H H8 2 0.1106 0.5103 0.7863 1.0
H H9 2 0.1209 0.1608 0.6160 1.0
H H10 2 0.1227 0.0058 0.2176 1.0
H H11 2 0.1269 0.5459 0.1715 1.0
H H12 2 0.1642 0.6325 0.5438 1.0
H H13 2 0.1719 0.3286 0.8237 1.0
H H14 2 0.1972 0.6409 0.8486 1.0
H H15 2 0.2474 0.5567 0.4600 1.0
H H16 2 0.2481 0.7688 0.3204 1.0
H H17 2 0.2588 0.7300 0.6533 1.0
H H18 2 0.2604 0.1348 0.9906 1.0
H H19 2 0.2706 0.8851 0.6396 1.0
H H20 2 0.2868 0.5420 0.1543 1.0
H H21 2 0.3060 0.2934 0.2190 1.0
H H22 2 0.3267 0.0084 0.4972 1.0
H H23 2 0.3290 0.6571 0.9593 1.0
H H24 2 0.3481 0.0683 0.3373 1.0
H H25 2 0.3501 0.9135 0.3321 1.0
H H26 2 0.3713 0.5279 0.8434 1.0
H H27 2 0.3829 0.6967 0.4273 1.0
H H28 2 0.3921 0.3046 0.1224 1.0
H H29 2 0.3943 0.4767 0.0054 1.0
H H30 2 0.4015 0.0806 0.0524 1.0
H H31 2 0.4098 0.5971 0.5329 1.0
H H32 2 0.4218 0.2089 0.8969 1.0
H H33 2 0.4395 0.2862 0.9704 1.0
H H34 2 0.4634 0.8633 0.4698 1.0
C C35 2 0.0092 0.3882 0.6113 1.0
C C36 2 0.0390 0.2528 0.5782 1.0
C C37 2 0.0767 0.9897 0.2795 1.0
C C38 2 0.0839 0.7616 0.0259 1.0
C C39 2 0.1379 0.8170 0.3214 1.0
C C40 2 0.1601 0.8348 0.0558 1.0
C C41 2 0.2001 0.4125 0.8103 1.0
C C42 2 0.2075 0.6516 0.4814 1.0
C C43 2 0.2182 0.5132 0.1332 1.0
C C44 2 0.2811 0.5460 0.8825 1.0
C C45 2 0.2920 0.3389 0.1511 1.0
C C46 2 0.3061 0.9960 0.3651 1.0
C C47 2 0.3065 0.5692 0.9734 1.0
C C48 2 0.3127 0.7887 0.6196 1.0
C C49 2 0.3131 0.1719 0.0201 1.0
C C50 2 0.3169 0.3889 0.7378 1.0
C C51 2 0.3346 0.6856 0.4888 1.0
C C52 2 0.3536 0.9247 0.4670 1.0
C C53 2 0.3678 0.2678 0.9435 1.0
C C54 2 0.4724 0.6977 0.6460 1.0
S S55 2 0.1051 0.0980 0.3456 1.0
S S56 2 0.1903 0.2631 0.1075 1.0
N N57 2 0.0130 0.5094 0.3622 1.0
N N58 2 0.0885 0.7765 0.4173 1.0
N N59 2 0.1778 0.5979 0.0360 1.0
N N60 2 0.2238 0.8844 0.0804 1.0
N N61 2 0.2478 0.4168 0.8964 1.0
N N62 2 0.2873 0.8263 0.5203 1.0
N N63 2 0.4040 0.3723 0.3377 1.0
N N64 2 0.4106 0.3720 0.6853 1.0
F F65 2 0.1501 0.1134 0.8105 1.0
F F66 2 0.2839 0.8612 0.8155 1.0
F F67 2 0.3371 0.0334 0.7089 1.0
F F68 2 0.3883 0.9852 0.8605 1.0
]
|
[0.23,0.148,0.375,0.396,0.353,0.298,0.34,0.391,0.318,0.209,0.416,0.594,0.361,0.423,0.36,0.379,0.366,0.217,0.463,0.431,1.0,0.971,0.917,0.788,0.758,0.735,0.731,0.728,0.708,0.654,0.608,0.6,0.579,0.578,0.566,0.551,0.547,0.536,0.53,0.525]
|
COD
|
2211995
|
C36H44CeN4O8
|
data_[Ce12H528C432N48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [23.1660]
_cell_length_b [17.8030]
_cell_length_c [27.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeH44C36(NO2)4]
_chemical_formula_sum '[Ce12 H528 C432 N48 O96]'
_cell_volume [10798.1293]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.1664 0.6125 0.2447 1.0
Ce Ce1 4 0.1866 0.1142 0.2397 1.0
Ce Ce2 4 0.5000 0.6365 0.7474 1.0
H H3 4 0.0056 0.6089 0.8754 1.0
H H4 4 0.0091 0.6534 0.3032 1.0
H H5 4 0.0097 0.1904 0.0457 1.0
H H6 4 0.0147 0.5372 0.4364 0.62
H H7 4 0.0162 0.2104 0.1310 1.0
H H8 4 0.0173 0.0916 0.2736 1.0
H H9 4 0.0188 0.1799 0.4764 1.0
H H10 4 0.0193 0.0928 0.8911 0.38
H H11 4 0.0285 0.0596 0.4731 1.0
H H12 4 0.0303 0.0472 0.9303 0.62
H H13 4 0.0329 0.0295 0.9326 0.38
H H14 4 0.0330 0.7405 0.0443 1.0
H H15 4 0.0357 0.0411 0.2349 1.0
H H16 4 0.0409 0.0179 0.7329 1.0
H H17 4 0.0438 0.1983 0.2373 1.0
H H18 4 0.0442 0.5632 0.9566 1.0
H H19 4 0.0476 0.5691 0.5457 1.0
H H20 4 0.0489 0.6612 0.0279 1.0
H H21 4 0.0508 0.0179 0.8837 0.38
H H22 4 0.0513 0.5156 0.4004 0.62
H H23 4 0.0531 0.0958 0.7119 1.0
H H24 4 0.0542 0.1593 0.9877 1.0
H H25 4 0.0553 0.7414 0.2674 1.0
H H26 4 0.0582 0.1017 0.1674 1.0
H H27 4 0.0619 0.2225 0.3765 1.0
H H28 4 0.0770 0.2490 0.6640 1.0
H H29 4 0.0786 0.7183 0.6881 1.0
H H30 4 0.0873 0.6818 0.7882 1.0
H H31 4 0.0915 0.0177 0.3373 1.0
H H32 4 0.1016 0.2061 0.8989 1.0
H H33 4 0.1125 0.1298 0.3086 1.0
H H34 4 0.1148 0.6723 0.8778 1.0
H H35 4 0.1163 0.6494 0.7187 1.0
H H36 4 0.1178 0.1354 0.6047 1.0
H H37 4 0.1267 0.2139 0.4190 1.0
H H38 4 0.1291 0.5195 0.8063 1.0
H H39 4 0.1322 0.6976 0.1471 1.0
H H40 4 0.1377 0.0640 0.8051 1.0
H H41 4 0.1378 0.6035 0.5338 1.0
H H42 4 0.1427 0.0484 0.7103 1.0
H H43 4 0.1497 0.7249 0.9578 1.0
H H44 4 0.1501 0.1280 0.7710 1.0
H H45 4 0.1508 0.0343 0.4261 1.0
H H46 4 0.1568 0.6839 0.6554 1.0
H H47 4 0.1581 0.1381 0.0112 1.0
H H48 4 0.1621 0.1804 0.6510 1.0
H H49 4 0.1656 0.0614 0.5522 1.0
H H50 4 0.1683 0.5491 0.0090 1.0
H H51 4 0.1691 0.5230 0.4635 1.0
H H52 4 0.1733 0.7262 0.7790 1.0
H H53 4 0.1766 0.6510 0.4687 1.0
H H54 4 0.1831 0.1591 0.6050 1.0
H H55 4 0.1945 0.6603 0.0517 1.0
H H56 4 0.2020 0.0350 0.9392 1.0
H H57 4 0.2067 0.6989 0.7093 1.0
H H58 4 0.2102 0.2064 0.9359 1.0
H H59 4 0.2161 0.7325 0.1267 1.0
H H60 4 0.2188 0.5262 0.3413 1.0
H H61 4 0.2300 0.5839 0.5964 1.0
H H62 4 0.2320 0.6336 0.8779 1.0
H H63 4 0.2344 0.5410 0.4613 1.0
H H64 4 0.2356 0.5900 0.8302 1.0
H H65 4 0.2415 0.0696 0.7748 1.0
H H66 4 0.2417 0.0624 0.4887 1.0
H H67 4 0.2426 0.0898 0.8300 1.0
H H68 4 0.2484 0.0692 0.0563 1.0
H H69 4 0.2561 0.6898 0.1763 1.0
H H70 4 0.2569 0.5581 0.7199 1.0
H H71 4 0.2620 0.0761 0.1750 1.0
H H72 4 0.2643 0.1520 0.0462 1.0
H H73 4 0.2735 0.6938 0.5476 1.0
H H74 4 0.2796 0.2199 0.7635 1.0
H H75 4 0.2811 0.1599 0.5807 1.0
H H76 4 0.2906 0.5471 0.6802 1.0
H H77 4 0.2959 0.6084 0.8759 1.0
H H78 4 0.3000 0.7365 0.0827 1.0
H H79 4 0.3009 0.1311 0.6686 1.0
H H80 4 0.3102 0.1057 0.0911 1.0
H H81 4 0.3113 0.2074 0.5168 1.0
H H82 4 0.3122 0.1774 0.9500 1.0
H H83 4 0.3148 0.1448 0.3075 1.0
H H84 4 0.3158 0.5425 0.3103 1.0
H H85 4 0.3195 0.5002 0.3606 1.0
H H86 4 0.3208 0.5946 0.5250 1.0
H H87 4 0.3209 0.5383 0.0992 1.0
H H88 4 0.3239 0.1788 0.2161 1.0
H H89 4 0.3245 0.7044 0.9316 1.0
H H90 4 0.3276 0.0197 0.7201 1.0
H H91 4 0.3293 0.0831 0.4703 1.0
H H92 4 0.3361 0.0247 0.5661 1.0
H H93 4 0.3376 0.7271 0.5514 1.0
H H94 4 0.3421 0.0398 0.2683 1.0
H H95 4 0.3422 0.1907 0.7066 1.0
H H96 4 0.3447 0.2348 0.8043 1.0
H H97 4 0.3459 0.6975 0.7273 1.0
H H98 4 0.3480 0.7493 0.7736 1.0
H H99 4 0.3539 0.1990 0.8879 1.0
H H100 4 0.3561 0.5585 0.0619 1.0
H H101 4 0.3567 0.5746 0.4358 1.0
H H102 4 0.3586 0.0535 0.2187 1.0
H H103 4 0.3593 0.0726 0.7669 1.0
H H104 4 0.3651 0.6385 0.8255 1.0
H H105 4 0.3672 0.0159 0.0149 1.0
H H106 4 0.3672 0.6899 0.4765 1.0
H H107 4 0.3723 0.6765 0.2141 1.0
H H108 4 0.3790 0.5797 0.7889 1.0
H H109 4 0.3791 0.1633 0.2669 1.0
H H110 4 0.3878 0.0629 0.6811 1.0
H H111 4 0.3910 0.1521 0.4286 1.0
H H112 4 0.3988 0.5506 0.2821 1.0
H H113 4 0.4062 0.2390 0.0351 1.0
H H114 4 0.4065 0.7367 0.6747 1.0
H H115 4 0.4099 0.0678 0.4410 1.0
H H116 4 0.4169 0.6170 0.9143 1.0
H H117 4 0.4208 0.0134 0.5349 1.0
H H118 4 0.4219 0.5428 0.2356 1.0
H H119 4 0.4260 0.1095 0.3977 1.0
H H120 4 0.4318 0.6835 0.2628 1.0
H H121 4 0.4320 0.0915 0.9533 1.0
H H122 4 0.4327 0.0774 0.0842 1.0
H H123 4 0.4389 0.0170 0.9258 1.0
H H124 4 0.4402 0.6925 0.3967 1.0
H H125 4 0.4418 0.6390 0.0887 1.0
H H126 4 0.4425 0.7102 0.8160 1.0
H H127 4 0.4466 0.6436 0.1755 1.0
H H128 4 0.4555 0.6936 0.0191 1.0
H H129 4 0.4612 0.0503 0.2074 1.0
H H130 4 0.4615 0.0372 0.8229 1.0
H H131 4 0.4844 0.7479 0.9323 1.0
H H132 4 0.4910 0.1778 0.2884 1.0
H H133 4 0.4950 0.0808 0.1712 1.0
H H134 4 0.4954 0.1677 0.0653 1.0
H H135 4 0.4971 0.5693 0.9808 1.0
H H136 4 0.4976 0.0621 0.9581 1.0
H H137 4 0.4982 0.1912 0.9746 1.0
C C138 4 0.0012 0.0589 0.6184 1.0
C C139 4 0.0122 0.0411 0.4400 1.0
C C140 4 0.0194 0.5001 0.4130 0.62
C C141 4 0.0211 0.0395 0.8966 0.38
C C142 4 0.0215 0.5873 0.0990 1.0
C C143 4 0.0218 0.5318 0.9301 1.0
C C144 4 0.0238 0.6878 0.0433 1.0
C C145 4 0.0339 0.1518 0.2182 1.0
C C146 4 0.0347 0.0134 0.6587 1.0
C C147 4 0.0441 0.5622 0.1489 1.0
C C148 4 0.0445 0.0878 0.2539 1.0
C C149 4 0.0518 0.1815 0.0562 1.0
C C150 4 0.0602 0.2041 0.1473 1.0
C C151 4 0.0610 0.0423 0.7118 1.0
C C152 4 0.0786 0.1631 0.0219 1.0
C C153 4 0.0852 0.5616 0.5715 1.0
C C154 4 0.0876 0.5299 0.6173 1.0
C C155 4 0.0879 0.1871 0.1076 1.0
C C156 4 0.0944 0.7353 0.7862 1.0
C C157 4 0.1029 0.2423 0.3895 1.0
C C158 4 0.1183 0.7325 0.3397 1.0
C C159 4 0.1187 0.7022 0.7109 1.0
C C160 4 0.1247 0.0257 0.3242 1.0
C C161 4 0.1247 0.7231 0.8818 1.0
C C162 4 0.1327 0.6574 0.3452 1.0
C C163 4 0.1391 0.5819 0.5645 1.0
C C164 4 0.1408 0.1498 0.0358 1.0
C C165 4 0.1438 0.5193 0.6565 1.0
C C166 4 0.1458 0.7455 0.4294 1.0
C C167 4 0.1504 0.1736 0.1235 1.0
C C168 4 0.1546 0.6256 0.3940 1.0
C C169 4 0.1564 0.0751 0.7796 1.0
C C170 4 0.1599 0.1428 0.6258 1.0
C C171 4 0.1614 0.6712 0.4359 1.0
C C172 4 0.1667 0.7143 0.6861 1.0
C C173 4 0.1748 0.0161 0.5698 1.0
C C174 4 0.1768 0.1539 0.0866 1.0
C C175 4 0.1772 0.5503 0.0441 1.0
C C176 4 0.1826 0.0400 0.3673 1.0
C C177 4 0.1857 0.0433 0.4177 1.0
C C178 4 0.1862 0.0136 0.6210 1.0
C C179 4 0.1908 0.2437 0.8649 1.0
C C180 4 0.1922 0.6167 0.0694 1.0
C C181 4 0.1941 0.5705 0.6020 1.0
C C182 4 0.1956 0.5174 0.4437 1.0
C C183 4 0.1977 0.5398 0.6479 1.0
C C184 4 0.2020 0.5538 0.1484 1.0
C C185 4 0.2039 0.6191 0.1209 1.0
C C186 4 0.2152 0.2444 0.3254 1.0
C C187 4 0.2160 0.6916 0.1497 1.0
C C188 4 0.2231 0.0583 0.8004 1.0
C C189 4 0.2266 0.2147 0.9103 1.0
C C190 4 0.2359 0.0525 0.3555 1.0
C C191 4 0.2402 0.0597 0.4550 1.0
C C192 4 0.2557 0.6262 0.8561 1.0
C C193 4 0.2571 0.5290 0.6905 1.0
C C194 4 0.2676 0.1150 0.0721 1.0
C C195 4 0.2765 0.2370 0.8348 1.0
C C196 4 0.2829 0.6769 0.3376 1.0
C C197 4 0.2880 0.1974 0.9188 1.0
C C198 4 0.2886 0.7463 0.3641 1.0
C C199 4 0.2905 0.0691 0.3944 1.0
C C200 4 0.2926 0.0724 0.4442 1.0
C C201 4 0.2984 0.5398 0.3373 1.0
C C202 4 0.3020 0.2497 0.2928 1.0
C C203 4 0.3091 0.6136 0.3658 1.0
C C204 4 0.3103 0.7172 0.5699 1.0
C C205 4 0.3127 0.2094 0.8817 1.0
C C206 4 0.3196 0.1820 0.5887 1.0
C C207 4 0.3201 0.7497 0.4148 1.0
C C208 4 0.3310 0.0680 0.2366 1.0
C C209 4 0.3366 0.1506 0.2478 1.0
C C210 4 0.3377 0.2102 0.5505 1.0
C C211 4 0.3399 0.6176 0.4174 1.0
C C212 4 0.3420 0.1522 0.6820 1.0
C C213 4 0.3457 0.6865 0.4416 1.0
C C214 4 0.3486 0.5706 0.5532 1.0
C C215 4 0.3505 0.5210 0.0847 1.0
C C216 4 0.3586 0.1861 0.6394 1.0
C C217 4 0.3628 0.6013 0.6014 1.0
C C218 4 0.3661 0.0435 0.7399 1.0
C C219 4 0.3727 0.7273 0.7552 1.0
C C220 4 0.3759 0.5045 0.5473 1.0
C C221 4 0.3943 0.2425 0.5615 1.0
C C222 4 0.3961 0.1046 0.4143 1.0
C C223 4 0.3970 0.6187 0.8139 1.0
C C224 4 0.4029 0.5647 0.6443 1.0
C C225 4 0.4032 0.7112 0.2347 1.0
C C226 4 0.4139 0.5153 0.2627 1.0
C C227 4 0.4156 0.0318 0.0888 1.0
C C228 4 0.4157 0.2203 0.6505 1.0
C C229 4 0.4308 0.0020 0.1373 1.0
C C230 4 0.4333 0.2480 0.6105 1.0
C C231 4 0.4473 0.5861 0.8580 1.0
C C232 4 0.4491 0.5930 0.9077 1.0
C C233 4 0.4536 0.0243 0.6106 1.0
C C234 4 0.4539 0.0315 0.5620 1.0
C C235 4 0.4556 0.0663 0.9358 1.0
C C236 4 0.4615 0.6852 0.0919 1.0
C C237 4 0.4694 0.7181 0.0504 1.0
C C238 4 0.4705 0.6895 0.1848 1.0
C C239 4 0.4789 0.0360 0.1818 1.0
C C240 4 0.4808 0.1774 0.8996 1.0
C C241 4 0.4824 0.7072 0.4127 1.0
C C242 4 0.4829 0.7207 0.1388 1.0
C C243 4 0.4866 0.2108 0.8557 1.0
C C244 4 0.4964 0.5517 0.8486 1.0
C C245 4 0.4972 0.5654 0.9476 1.0
C C246 4 0.4975 0.7133 0.5542 1.0
N N247 4 0.0722 0.1442 0.1858 1.0
N N248 4 0.1094 0.0885 0.2886 1.0
N N249 4 0.1277 0.0290 0.7339 1.0
N N250 4 0.1374 0.7473 0.7588 1.0
N N251 4 0.1685 0.7056 0.1729 1.0
N N252 4 0.2334 0.5210 0.3151 1.0
N N253 4 0.2673 0.0519 0.2050 1.0
N N254 4 0.2976 0.1700 0.2775 1.0
N N255 4 0.3864 0.0929 0.7071 1.0
N N256 4 0.4210 0.6795 0.7898 1.0
N N257 4 0.4363 0.7456 0.2031 1.0
N N258 4 0.4706 0.0188 0.7959 1.0
O O259 4 0.0359 0.6610 0.0936 1.0
O O260 4 0.0373 0.5077 0.6290 1.0
O O261 4 0.0747 0.6079 0.1867 1.0
O O262 4 0.1256 0.6132 0.3049 1.0
O O263 4 0.1301 0.2370 0.3516 1.0
O O264 4 0.1452 0.0088 0.2006 1.0
O O265 4 0.1684 0.5513 0.3959 1.0
O O266 4 0.1800 0.2184 0.2803 1.0
O O267 4 0.1845 0.0747 0.6502 1.0
O O268 4 0.1855 0.1785 0.1724 1.0
O O269 4 0.2129 0.5560 0.1977 1.0
O O270 4 0.2347 0.0483 0.3075 1.0
O O271 4 0.2381 0.1416 0.1053 1.0
O O272 4 0.2520 0.6723 0.2878 1.0
O O273 4 0.2609 0.6953 0.8326 1.0
O O274 4 0.3394 0.0816 0.3783 1.0
O O275 4 0.3395 0.6687 0.6112 1.0
O O276 4 0.4071 0.5075 0.1241 1.0
O O277 4 0.4148 0.5945 0.6901 1.0
O O278 4 0.4530 0.1079 0.8918 1.0
O O279 4 0.4537 0.2254 0.6983 1.0
O O280 4 0.4633 0.1772 0.8113 1.0
O O281 4 0.4912 0.2211 0.1255 1.0
O O282 4 0.4973 0.5468 0.8011 1.0
]
|
[0.166,0.334,0.122,0.407,0.226,0.367,0.155,0.299,0.343,0.122,0.273,0.377,0.276,0.46,0.321,0.534,0.545,0.337,0.649,0.403,1.0,0.67,0.666,0.665,0.665,0.627,0.566,0.54,0.456,0.375,0.361,0.356,0.352,0.335,0.323,0.317,0.312,0.302,0.289,0.289]
|
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