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
|
2217314
|
C18H20N2O2
|
data_[H40C36N4O4]
loop_
_atom_type_symbol
_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 [8.6941]
_cell_length_b [10.0600]
_cell_length_c [10.6063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9NO]
_chemical_formula_sum '[H40 C36 N4 O4]'
_cell_volume [763.3021]
_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 0.0586 0.5610 0.2890 1.0
H H1 4 0.0783 0.7416 0.4681 1.0
H H2 4 0.1027 0.5740 0.6550 1.0
H H3 4 0.1112 0.0756 0.3800 1.0
H H4 4 0.1570 0.6280 0.0619 1.0
H H5 4 0.2369 0.0434 0.2454 1.0
H H6 4 0.2726 0.1251 0.9992 1.0
H H7 4 0.3935 0.7386 0.0452 1.0
H H8 4 0.4231 0.6441 0.8718 1.0
H H9 4 0.4799 0.5333 0.2719 1.0
C C10 4 0.0451 0.0162 0.2956 1.0
C C11 4 0.1243 0.6721 0.9706 1.0
C C12 4 0.1741 0.5308 0.7517 1.0
C C13 4 0.2025 0.1226 0.7183 1.0
C C14 4 0.2939 0.6846 0.9691 1.0
C C15 4 0.3142 0.6256 0.8692 1.0
C C16 4 0.3517 0.0547 0.8634 1.0
C C17 4 0.3647 0.0742 0.9994 1.0
C C18 4 0.4879 0.5193 0.3655 1.0
N N19 4 0.0223 0.0964 0.6615 1.0
O O20 4 0.2478 0.2026 0.6575 1.0
]
|
[0.285,0.395,0.466,0.302,0.298,0.153,0.292,0.247,0.21,0.149,0.341,0.226,0.251,0.376,0.465,0.396,0.517,0.554,0.595,0.494,1.0,0.84,0.689,0.672,0.666,0.653,0.639,0.611,0.533,0.49,0.461,0.46,0.45,0.402,0.35,0.33,0.329,0.315,0.281,0.269]
|
COD
|
2221336
|
C17H19O2PSe
|
data_[P4H76C68Se4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6212]
_cell_length_b [10.3914]
_cell_length_c [17.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH19C17SeO2]
_chemical_formula_sum '[P4 H76 C68 Se4 O8]'
_cell_volume [1686.4458]
_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 0.1416 0.2500 0.7115 1.0
H H1 4 0.0524 0.5411 0.8164 1.0
H H2 4 0.0742 0.6047 0.6165 1.0
H H3 4 0.0831 0.1872 0.5470 1.0
H H4 4 0.0889 0.5690 0.3136 1.0
H H5 4 0.1211 0.0588 0.0174 1.0
H H6 4 0.1514 0.7097 0.5704 1.0
H H7 4 0.1784 0.0470 0.4644 1.0
H H8 4 0.2011 0.6882 0.6635 1.0
H H9 4 0.2077 0.5412 0.4731 1.0
H H10 4 0.2797 0.0908 0.0070 1.0
H H11 4 0.2976 0.5227 0.8387 1.0
H H12 4 0.3348 0.5908 0.3365 1.0
H H13 4 0.3636 0.0591 0.7340 1.0
H H14 4 0.3657 0.5875 0.0161 1.0
H H15 4 0.4016 0.6728 0.5518 1.0
H H16 4 0.4384 0.7065 0.8494 1.0
H H17 4 0.4507 0.6426 0.6440 1.0
H H18 4 0.4553 0.5840 0.1524 1.0
H H19 4 0.4774 0.5391 0.5788 1.0
C C20 4 0.0474 0.7377 0.8126 1.0
C C21 4 0.1095 0.6161 0.8203 1.0
C C22 4 0.1309 0.6520 0.3187 1.0
C C23 4 0.1594 0.1327 0.5684 1.0
C C24 4 0.1647 0.6458 0.6131 1.0
C C25 4 0.2137 0.1376 0.6494 1.0
C C26 4 0.2145 0.0221 0.0161 1.0
C C27 4 0.2157 0.0495 0.5194 1.0
Se Se28 4 0.2172 0.2371 0.8323 1.0
C C29 4 0.2550 0.6054 0.8337 1.0
C C30 4 0.2692 0.5443 0.5957 1.0
C C31 4 0.2769 0.6654 0.3324 1.0
C C32 4 0.2870 0.0607 0.1574 1.0
C C33 4 0.3252 0.0562 0.6792 1.0
C C34 4 0.3266 0.5307 0.0501 1.0
C C35 4 0.3386 0.7144 0.8399 1.0
C C36 4 0.3806 0.5279 0.1309 1.0
C C37 4 0.4126 0.6051 0.5922 1.0
O O38 4 0.1578 0.1100 0.1684 1.0
O O39 4 0.3958 0.1037 0.1919 1.0
]
|
[0.208,0.353,0.363,0.238,0.24,0.116,0.443,0.223,0.234,0.38,0.51,0.398,0.615,0.272,0.429,0.476,0.563,0.47,0.37,0.432,1.0,0.751,0.475,0.463,0.296,0.268,0.26,0.24,0.22,0.217,0.205,0.205,0.203,0.198,0.191,0.182,0.181,0.178,0.174,0.168]
|
COD
|
2018455
|
C12H10Br2Sn
|
data_[Sn4H40C48Br8]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9553]
_cell_length_b [8.7468]
_cell_length_c [17.0671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH10(C6Br)2]
_chemical_formula_sum '[Sn4 H40 C48 Br8]'
_cell_volume [1317.7059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.3286 0.6954 0.4262 1.0
H H1 4 0.0383 0.2234 0.4875 1.0
H H2 4 0.0567 0.6036 0.2974 1.0
H H3 4 0.1310 0.5851 0.7238 1.0
H H4 4 0.1391 0.7259 0.1288 1.0
H H5 4 0.1875 0.0919 0.6530 1.0
H H6 4 0.1978 0.2402 0.7674 1.0
H H7 4 0.2278 0.0907 0.0094 1.0
H H8 4 0.3784 0.1129 0.5748 1.0
H H9 4 0.3948 0.0875 0.3037 1.0
H H10 4 0.4163 0.5639 0.2738 1.0
C C11 4 0.0427 0.1993 0.9488 1.0
C C12 4 0.0535 0.5260 0.3360 1.0
C C13 4 0.0580 0.5858 0.6765 1.0
C C14 4 0.0628 0.6977 0.6201 1.0
C C15 4 0.1550 0.0892 0.9620 1.0
C C16 4 0.1602 0.5242 0.4050 1.0
C C17 4 0.2690 0.1614 0.6678 1.0
C C18 4 0.2748 0.2500 0.2357 1.0
C C19 4 0.3820 0.1738 0.6212 1.0
C C20 4 0.3914 0.1483 0.2573 1.0
C C21 4 0.4966 0.6346 0.2886 1.0
C C22 4 0.5000 0.2236 0.1435 1.0
Br Br23 4 0.1918 0.5552 0.9188 1.0
Br Br24 4 0.4522 0.6840 0.5670 1.0
]
|
[0.354,0.286,0.261,0.352,0.478,0.162,0.261,0.59,0.483,0.571,0.492,0.251,0.564,0.589,0.483,0.589,0.208,0.618,0.359,0.359,1.0,0.98,0.608,0.582,0.553,0.543,0.535,0.527,0.476,0.464,0.459,0.435,0.428,0.416,0.406,0.398,0.389,0.381,0.36,0.355]
|
COD
|
2213425
|
C9H24CdI2N6O3
|
data_[Cd4H96C36I8N24O12]
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
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 [C2/c]
_cell_length_a [13.7120]
_cell_length_b [8.8070]
_cell_length_c [17.2650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH24C9I2(N2O)3]
_chemical_formula_sum '[Cd4 H96 C36 I8 N24 O12]'
_cell_volume [1974.4177]
_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 0.1610 0.2500 1.0
H H1 8 0.0085 0.1366 0.8916 1.0
H H2 8 0.0184 0.7032 0.4330 1.0
H H3 8 0.0191 0.4017 0.8166 1.0
H H4 8 0.1100 0.0662 0.0917 1.0
H H5 8 0.1154 0.2191 0.9210 1.0
H H6 8 0.1685 0.0468 0.5519 1.0
H H7 8 0.1736 0.4291 0.0665 1.0
H H8 8 0.1747 0.4071 0.6024 1.0
H H9 8 0.2051 0.3471 0.1907 1.0
H H10 8 0.2216 0.1047 0.0914 1.0
H H11 8 0.2225 0.0187 0.4003 1.0
H H12 8 0.2436 0.1407 0.6728 1.0
C C13 8 0.0424 0.2333 0.8977 1.0
C C14 8 0.1761 0.0245 0.0955 1.0
C C15 8 0.2123 0.4994 0.1074 1.0
C C16 8 0.2204 0.0097 0.2446 1.0
C C17 4 0.0000 0.2250 0.7500 1.0
I I18 8 0.0627 0.3052 0.3980 1.0
N N19 8 0.0199 0.3042 0.8192 1.0
N N20 8 0.2183 0.0513 0.6726 1.0
N N21 8 0.2288 0.4361 0.1870 1.0
O O22 8 0.1747 0.1352 0.2463 1.0
O O23 4 0.0000 0.0854 0.7500 1.0
]
|
[0.547,0.472,0.365,0.656,0.865,0.467,0.151,0.622,0.52,0.305,0.276,0.442,0.354,0.499,0.699,0.773,0.655,0.567,0.368,0.776,1.0,0.448,0.35,0.279,0.277,0.266,0.254,0.24,0.226,0.223,0.222,0.217,0.203,0.203,0.192,0.186,0.183,0.182,0.179,0.176]
|
COD
|
2208807
|
C14H12CuN2O10
|
data_[Cu2H24C28N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2115]
_cell_length_b [7.9171]
_cell_length_c [13.2585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH12C14(NO5)2]
_chemical_formula_sum '[Cu2 H24 C28 N4 O20]'
_cell_volume [752.9509]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
H H1 4 0.0090 0.6150 0.6810 1.0
H H2 4 0.0528 0.6309 0.9731 1.0
H H3 4 0.0940 0.0372 0.2160 1.0
H H4 4 0.2885 0.0474 0.5229 1.0
H H5 4 0.3263 0.5759 0.3117 1.0
H H6 4 0.4225 0.0657 0.3856 1.0
C C7 4 0.1705 0.6749 0.0111 1.0
C C8 4 0.2883 0.1355 0.8233 1.0
C C9 4 0.3100 0.5677 0.0398 1.0
C C10 4 0.3638 0.0997 0.1078 1.0
C C11 4 0.3674 0.5917 0.5896 1.0
C C12 4 0.4816 0.6361 0.0941 1.0
C C13 4 0.4842 0.1909 0.8803 1.0
N N14 4 0.1999 0.6601 0.5364 1.0
O O15 4 0.0833 0.5548 0.6857 1.0
O O16 4 0.1807 0.2405 0.8118 1.0
O O17 4 0.2174 0.1598 0.0795 1.0
O O18 4 0.2364 0.5181 0.2889 1.0
O O19 4 0.4962 0.6885 0.3513 1.0
]
|
[0.314,0.541,0.149,0.557,0.573,0.259,0.444,0.453,0.341,0.649,0.553,0.39,0.413,0.653,0.91,0.767,0.273,0.157,0.873,0.541,1.0,0.235,0.209,0.207,0.184,0.179,0.161,0.16,0.135,0.134,0.133,0.122,0.12,0.115,0.114,0.11,0.102,0.099,0.097,0.096]
|
COD
|
2225279
|
C15H14ClF3N4
|
data_[H56C60N16Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4610]
_cell_length_b [6.5570]
_cell_length_c [24.1230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N4ClF3]
_chemical_formula_sum '[H56 C60 N16 Cl4 F12]'
_cell_volume [1474.2502]
_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 0.0524 0.7013 0.0536 1.0
H H1 4 0.0563 0.7374 0.8775 1.0
H H2 4 0.0635 0.5862 0.6601 1.0
H H3 4 0.0636 0.0969 0.0561 1.0
H H4 4 0.0708 0.5796 0.2819 1.0
H H5 4 0.0856 0.6219 0.9368 1.0
H H6 4 0.1656 0.7250 0.6070 1.0
H H7 4 0.1760 0.1738 0.1094 1.0
H H8 4 0.1811 0.5939 0.8354 1.0
H H9 4 0.2552 0.0886 0.7467 1.0
H H10 4 0.2817 0.6119 0.0386 1.0
H H11 4 0.3154 0.0022 0.5981 1.0
H H12 4 0.3483 0.0179 0.4691 1.0
H H13 4 0.4542 0.2163 0.4061 1.0
C C14 4 0.0109 0.6555 0.9041 1.0
C C15 4 0.0122 0.1573 0.8271 1.0
C C16 4 0.0410 0.1387 0.3440 1.0
C C17 4 0.0921 0.0585 0.7920 1.0
C C18 4 0.1063 0.2196 0.0763 1.0
C C19 4 0.1220 0.6534 0.0864 1.0
C C20 4 0.1557 0.0418 0.3240 1.0
C C21 4 0.2021 0.1564 0.7713 1.0
C C22 4 0.2321 0.1426 0.2878 1.0
C C23 4 0.2388 0.5299 0.0659 1.0
C C24 4 0.2562 0.2346 0.0035 1.0
C C25 4 0.3375 0.1619 0.4677 1.0
C C26 4 0.3512 0.0307 0.2667 1.0
C C27 4 0.3786 0.0117 0.9324 1.0
C C28 4 0.3994 0.2230 0.9312 1.0
N N29 4 0.0460 0.5341 0.1236 1.0
N N30 4 0.1811 0.1606 0.5390 1.0
N N31 4 0.2422 0.0303 0.0027 1.0
N N32 4 0.3049 0.5820 0.4662 1.0
Cl Cl33 4 0.4537 0.6448 0.3868 1.0
F F34 4 0.3248 0.6698 0.7597 1.0
F F35 4 0.3753 0.1016 0.2173 1.0
F F36 4 0.4771 0.0440 0.3024 1.0
]
|
[0.346,0.313,0.224,0.26,0.291,0.615,0.664,0.679,0.377,0.232,0.292,0.482,0.351,0.599,0.527,0.855,0.232,0.192,0.572,0.394,1.0,0.209,0.159,0.154,0.146,0.129,0.124,0.121,0.116,0.112,0.105,0.096,0.091,0.091,0.09,0.088,0.088,0.081,0.075,0.073]
|
COD
|
2210557
|
C27H19ClN2O3S
|
data_[H76C108S4N8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3034]
_cell_length_b [16.6438]
_cell_length_c [12.2606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C27SN2ClO3]
_chemical_formula_sum '[H76 C108 S4 N8 Cl4 O12]'
_cell_volume [2358.6415]
_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 0.0258 0.5884 0.7901 1.0
H H1 4 0.0864 0.5014 0.9447 1.0
H H2 4 0.1112 0.2138 0.5316 1.0
H H3 4 0.1360 0.7261 0.4001 1.0
H H4 4 0.1762 0.0608 0.6019 1.0
H H5 4 0.2131 0.0305 0.1368 1.0
H H6 4 0.2388 0.6767 0.2810 1.0
H H7 4 0.2409 0.0559 0.8041 1.0
H H8 4 0.2473 0.1373 0.6579 1.0
H H9 4 0.2663 0.5135 0.4743 1.0
H H10 4 0.2737 0.1186 0.2910 1.0
H H11 4 0.2830 0.6684 0.0249 1.0
H H12 4 0.3310 0.6047 0.8825 1.0
H H13 4 0.3526 0.0054 0.5889 1.0
H H14 4 0.3947 0.2474 0.8387 1.0
H H15 4 0.4037 0.6125 0.5339 1.0
H H16 4 0.4182 0.7450 0.1626 1.0
H H17 4 0.4875 0.5771 0.2512 1.0
H H18 4 0.4876 0.1457 0.0787 1.0
C C19 4 0.0196 0.2248 0.2487 1.0
C C20 4 0.0760 0.5466 0.7901 1.0
C C21 4 0.0779 0.6784 0.1371 1.0
C C22 4 0.1034 0.7149 0.3212 1.0
C C23 4 0.1123 0.0059 0.3824 1.0
C C24 4 0.1137 0.5372 0.6991 1.0
C C25 4 0.1308 0.2027 0.4621 1.0
C C26 4 0.1600 0.6879 0.2563 1.0
C C27 4 0.1860 0.0690 0.3851 1.0
C C28 4 0.1872 0.0241 0.1992 1.0
C C29 4 0.2172 0.1298 0.4835 1.0
C C30 4 0.2234 0.0771 0.2918 1.0
C C31 4 0.2318 0.2447 0.9595 1.0
C C32 4 0.2417 0.0938 0.6036 1.0
C C33 4 0.2957 0.0151 0.8269 1.0
C C34 4 0.3114 0.5262 0.4294 1.0
C C35 4 0.3503 0.0432 0.6493 1.0
C C36 4 0.3576 0.6731 0.0230 1.0
C C37 4 0.3602 0.5036 0.2591 1.0
C C38 4 0.3865 0.6352 0.9377 1.0
C C39 4 0.3926 0.5854 0.4646 1.0
C C40 4 0.4203 0.1848 0.4818 1.0
C C41 4 0.4385 0.7182 0.1058 1.0
C C42 4 0.4423 0.5640 0.2959 1.0
C C43 4 0.4501 0.2233 0.3957 1.0
C C44 4 0.4577 0.6049 0.3979 1.0
C C45 4 0.4973 0.6413 0.9319 1.0
S S46 4 0.4824 0.1040 0.6938 1.0
N N47 4 0.0289 0.2021 0.3604 1.0
N N48 4 0.3047 0.1909 0.4795 1.0
Cl Cl49 4 0.0683 0.6032 0.5825 1.0
O O50 4 0.0941 0.6544 0.0512 1.0
O O51 4 0.0991 0.2479 0.2201 1.0
O O52 4 0.2466 0.1744 0.9508 1.0
]
|
[0.321,0.173,0.263,0.426,0.262,0.388,0.298,0.224,0.153,0.252,0.349,0.173,0.364,0.208,0.146,0.284,0.411,0.208,0.346,0.527,1.0,0.565,0.506,0.478,0.443,0.432,0.418,0.416,0.38,0.336,0.314,0.304,0.284,0.282,0.28,0.265,0.261,0.261,0.235,0.232]
|
COD
|
2011284
|
C47H54AuNP2S2
|
data_[P8H216Au4C188S8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0927]
_cell_length_b [25.2129]
_cell_length_c [15.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H54AuC47S2N]
_chemical_formula_sum '[P8 H216 Au4 C188 S8 N4]'
_cell_volume [4615.6957]
_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 0.1768 0.5039 0.7796 1.0
P P1 4 0.1840 0.0039 0.7905 1.0
H H2 4 0.0208 0.7293 0.6431 1.0
H H3 4 0.0275 0.1808 0.2664 1.0
H H4 4 0.0366 0.2258 0.0507 1.0
H H5 4 0.0447 0.1857 0.3693 1.0
H H6 4 0.0594 0.0687 0.1540 1.0
H H7 4 0.0672 0.5666 0.1605 1.0
H H8 4 0.0673 0.2155 0.5799 1.0
H H9 4 0.0720 0.7168 0.3481 1.0
H H10 4 0.0951 0.1193 0.0423 1.0
H H11 4 0.1066 0.6143 0.0445 1.0
H H12 4 0.1103 0.5036 0.9432 1.0
H H13 4 0.1121 0.2375 0.1443 1.0
H H14 4 0.1177 0.5016 0.4552 1.0
H H15 4 0.1194 0.2195 0.3188 1.0
H H16 4 0.1274 0.0522 0.5635 1.0
H H17 4 0.1310 0.5619 0.5685 1.0
H H18 4 0.1540 0.6924 0.9436 1.0
H H19 4 0.1683 0.7099 0.1497 1.0
H H20 4 0.1840 0.7489 0.4730 1.0
H H21 4 0.1841 0.7054 0.2525 1.0
H H22 4 0.2095 0.6438 0.5570 1.0
H H23 4 0.2134 0.7414 0.7100 1.0
H H24 4 0.2202 0.1316 0.5646 1.0
H H25 4 0.2220 0.1126 0.7620 1.0
H H26 4 0.2236 0.6096 0.7432 1.0
H H27 4 0.2252 0.7273 0.8919 1.0
H H28 4 0.2722 0.1180 0.0078 1.0
H H29 4 0.2761 0.1018 0.3248 1.0
H H30 4 0.2808 0.6092 0.0104 1.0
H H31 4 0.2847 0.6019 0.3289 1.0
H H32 4 0.2911 0.6624 0.4403 1.0
H H33 4 0.2945 0.1563 0.4475 1.0
H H34 4 0.3339 0.2120 0.0905 1.0
H H35 4 0.3718 0.6688 0.7875 1.0
H H36 4 0.3724 0.1704 0.8004 1.0
H H37 4 0.3771 0.0136 0.2027 1.0
H H38 4 0.3825 0.2369 0.6428 1.0
H H39 4 0.3835 0.5089 0.2102 1.0
H H40 4 0.3928 0.1949 0.2473 1.0
H H41 4 0.4000 0.0017 0.3961 1.0
H H42 4 0.4113 0.0631 0.0866 1.0
H H43 4 0.4125 0.5010 0.4025 1.0
H H44 4 0.4151 0.6812 0.1529 1.0
H H45 4 0.4181 0.5590 0.0952 1.0
H H46 4 0.4235 0.2469 0.0571 1.0
H H47 4 0.4320 0.7144 0.3401 1.0
H H48 4 0.4405 0.5586 0.5581 1.0
H H49 4 0.4422 0.7403 0.1333 1.0
H H50 4 0.4437 0.2491 0.7458 1.0
H H51 4 0.4505 0.0571 0.5627 1.0
H H52 4 0.4616 0.6449 0.6063 1.0
H H53 4 0.4652 0.1418 0.6150 1.0
H H54 4 0.4738 0.1950 0.3792 1.0
H H55 4 0.4870 0.1640 0.1487 1.0
Au Au56 4 0.0036 0.0414 0.7547 1.0
C C57 4 0.0132 0.6656 0.7630 1.0
C C58 4 0.0400 0.7481 0.1956 1.0
C C59 4 0.0455 0.2047 0.3157 1.0
C C60 4 0.0498 0.2500 0.5996 1.0
C C61 4 0.0563 0.7465 0.8621 1.0
C C62 4 0.1309 0.0676 0.1409 1.0
C C63 4 0.1390 0.5647 0.1481 1.0
C C64 4 0.1476 0.0287 0.4435 1.0
C C65 4 0.1519 0.0978 0.0742 1.0
C C66 4 0.1533 0.5340 0.4518 1.0
C C67 4 0.1578 0.0619 0.5155 1.0
C C68 4 0.1598 0.5703 0.5191 1.0
C C69 4 0.1624 0.5931 0.0782 1.0
C C70 4 0.1631 0.7287 0.2026 1.0
C C71 4 0.1649 0.7276 0.9233 1.0
C C72 4 0.1921 0.0428 0.3720 1.0
C C73 4 0.1994 0.5451 0.3783 1.0
C C74 4 0.2085 0.6186 0.5131 1.0
C C75 4 0.2129 0.1092 0.5160 1.0
C C76 4 0.2133 0.0350 0.1902 1.0
C C77 4 0.2211 0.5333 0.2002 1.0
C C78 4 0.2467 0.0913 0.3728 1.0
C C79 4 0.2517 0.5937 0.3762 1.0
C C80 4 0.2558 0.6299 0.4430 1.0
C C81 4 0.2570 0.1240 0.4462 1.0
C C82 4 0.2575 0.0970 0.0533 1.0
C C83 4 0.2657 0.5904 0.0581 1.0
C C84 4 0.2888 0.5989 0.7829 1.0
C C85 4 0.2899 0.1012 0.7975 1.0
C C86 4 0.2970 0.5490 0.8151 1.0
C C87 4 0.3029 0.0492 0.8271 1.0
C C88 4 0.3198 0.0344 0.1698 1.0
C C89 4 0.3270 0.5304 0.1781 1.0
C C90 4 0.3406 0.0646 0.1010 1.0
C C91 4 0.3466 0.5600 0.1083 1.0
C C92 4 0.3778 0.6343 0.8091 1.0
C C93 4 0.3798 0.1358 0.8218 1.0
C C94 4 0.3944 0.5327 0.8737 1.0
C C95 4 0.4000 0.2338 0.1080 1.0
C C96 4 0.4038 0.0337 0.8817 1.0
C C97 4 0.4640 0.2136 0.2500 1.0
C C98 4 0.4740 0.7069 0.1560 1.0
C C99 4 0.4752 0.6182 0.8674 1.0
C C100 4 0.4798 0.1206 0.8766 1.0
C C101 4 0.4836 0.5680 0.8987 1.0
C C102 4 0.4918 0.0695 0.9057 1.0
C C103 4 0.4930 0.2015 0.1630 1.0
S S104 4 0.0054 0.1359 0.8388 1.0
S S105 4 0.0065 0.6262 0.8511 1.0
N N106 4 0.0321 0.7182 0.7734 1.0
]
|
[0.177,0.114,0.343,0.282,0.263,0.431,0.209,0.236,0.336,0.184,0.444,0.26,0.512,0.181,0.404,0.423,0.263,0.443,0.184,0.435,1.0,0.952,0.874,0.848,0.845,0.783,0.776,0.766,0.765,0.762,0.73,0.727,0.713,0.711,0.69,0.679,0.674,0.646,0.638,0.635]
|
COD
|
2229915
|
C6H14N8O10S
|
data_[H56C24S4N32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.4350]
_cell_length_b [5.8467]
_cell_length_c [13.3343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C6S(N4O5)2]
_chemical_formula_sum '[H56 C24 S4 N32 O40]'
_cell_volume [1423.9797]
_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 0.0429 0.1799 0.9907 1.0
H H1 8 0.0490 0.2481 0.1010 1.0
H H2 8 0.0995 0.4498 0.8884 1.0
H H3 8 0.1173 0.3750 0.6704 1.0
H H4 8 0.2183 0.1120 0.8923 1.0
H H5 8 0.2214 0.0860 0.1376 1.0
H H6 8 0.2249 0.2240 0.2228 1.0
C C7 8 0.0934 0.4619 0.0341 1.0
C C8 8 0.1442 0.2696 0.4713 1.0
C C9 8 0.1707 0.1434 0.3944 1.0
S S10 4 0.0000 0.1444 0.7500 1.0
N N11 8 0.0576 0.2748 0.0430 1.0
N N12 8 0.1094 0.4755 0.4472 1.0
N N13 8 0.1200 0.3735 0.6073 1.0
N N14 8 0.1520 0.2019 0.5678 1.0
O O15 8 0.0124 0.0055 0.8462 1.0
O O16 8 0.0650 0.2946 0.7656 1.0
O O17 8 0.1605 0.2193 0.3057 1.0
O O18 8 0.2056 0.0439 0.9368 1.0
O O19 8 0.2458 0.1914 0.1746 1.0
]
|
[0.787,0.934,0.683,0.508,0.456,0.249,0.611,0.264,0.675,0.724,0.521,0.871,0.748,0.311,0.643,0.576,0.811,0.216,0.376,0.953,1.0,0.559,0.498,0.48,0.458,0.365,0.285,0.278,0.252,0.222,0.214,0.193,0.189,0.189,0.185,0.166,0.161,0.155,0.143,0.127]
|
COD
|
1544395
|
C10H13N3O2S
|
data_[H52C40S4N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4893]
_cell_length_b [13.5903]
_cell_length_c [9.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C10SN3O2]
_chemical_formula_sum '[H52 C40 S4 N12 O8]'
_cell_volume [1163.5454]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0130 0.5400 0.6480 1.0
H H1 4 0.0295 0.6629 0.1217 1.0
H H2 4 0.1391 0.6854 0.3596 1.0
H H3 4 0.1620 0.2251 0.7340 1.0
H H4 4 0.1655 0.5182 0.8319 1.0
H H5 4 0.2389 0.6421 0.5907 1.0
H H6 4 0.2615 0.1821 0.4576 1.0
H H7 4 0.3201 0.7386 0.5425 1.0
H H8 4 0.3534 0.1947 0.3187 1.0
H H9 4 0.3636 0.5021 0.0114 1.0
H H10 4 0.3715 0.2289 0.9534 1.0
H H11 4 0.3935 0.6667 0.6662 1.0
H H12 4 0.4580 0.0280 0.1550 1.0
C C13 4 0.1200 0.6349 0.1473 1.0
C C14 4 0.1237 0.5657 0.8915 1.0
C C15 4 0.1333 0.1353 0.8864 1.0
C C16 4 0.1850 0.6484 0.2887 1.0
C C17 4 0.1857 0.5808 0.0427 1.0
C C18 4 0.3040 0.2298 0.3935 1.0
C C19 4 0.3174 0.6078 0.3264 1.0
C C20 4 0.3184 0.5400 0.0819 1.0
C C21 4 0.3315 0.6699 0.5741 1.0
C C22 4 0.3846 0.5539 0.2217 1.0
S S23 4 0.1792 0.1001 0.0633 1.0
N N24 4 0.0161 0.6130 0.8355 1.0
N N25 4 0.0277 0.0875 0.8089 1.0
N N26 4 0.1942 0.2089 0.8206 1.0
O O27 4 0.3929 0.6147 0.4615 1.0
O O28 4 0.4843 0.0147 0.2445 1.0
]
|
[0.299,0.312,0.434,0.423,0.238,0.377,0.447,0.883,0.27,0.685,0.263,0.677,0.323,0.342,0.517,0.542,0.733,0.739,0.325,0.366,1.0,0.476,0.389,0.319,0.314,0.219,0.209,0.2,0.195,0.18,0.169,0.163,0.162,0.156,0.137,0.135,0.134,0.121,0.119,0.115]
|
COD
|
2103573
|
C20H16N2O3S
|
data_[H32C40S2N4O6]
loop_
_atom_type_symbol
_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 [5.6784]
_cell_length_b [11.3204]
_cell_length_c [14.1087]
_cell_angle_alpha [102.4410]
_cell_angle_beta [97.5440]
_cell_angle_gamma [97.4470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C20SN2O3]
_chemical_formula_sum '[H32 C40 S2 N4 O6]'
_cell_volume [866.2134]
_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 0.1530 0.3870 0.1768 1.0
H H1 2 0.1610 0.7380 0.6509 1.0
H H2 2 0.1790 0.0992 0.6299 1.0
H H3 2 0.1850 0.1590 0.2032 1.0
H H4 2 0.2310 0.1330 0.3657 1.0
H H5 2 0.2400 0.3502 0.4211 1.0
H H6 2 0.2530 0.7070 0.8797 1.0
H H7 2 0.2560 0.3702 0.8949 1.0
H H8 2 0.2830 0.4030 0.6850 1.0
H H9 2 0.2910 0.0393 0.8576 1.0
H H10 2 0.3780 0.5589 0.4393 1.0
H H11 2 0.3940 0.7580 0.0491 1.0
H H12 2 0.4020 0.4280 0.0662 1.0
H H13 2 0.4090 0.6100 0.7096 1.0
H H14 2 0.4190 0.0680 0.0958 1.0
H H15 2 0.4630 0.9800 0.5878 1.0
C C16 2 0.0583 0.5933 0.3765 1.0
C C17 2 0.0793 0.7768 0.2750 1.0
C C18 2 0.0872 0.6956 0.0917 1.0
C C19 2 0.0938 0.3639 0.1076 1.0
C C20 2 0.1016 0.6516 0.6450 1.0
C C21 2 0.1318 0.3977 0.3978 1.0
C C22 2 0.1411 0.6914 0.9253 1.0
C C23 2 0.1513 0.3558 0.9413 1.0
C C24 2 0.1783 0.4547 0.6663 1.0
C C25 2 0.1981 0.7129 0.1966 1.0
C C26 2 0.2154 0.5206 0.4080 1.0
C C27 2 0.2336 0.7191 0.0245 1.0
C C28 2 0.2398 0.3879 0.0414 1.0
C C29 2 0.2554 0.5783 0.6775 1.0
C C30 2 0.2993 0.1115 0.2227 1.0
C C31 2 0.3364 0.0984 0.3174 1.0
C C32 2 0.3577 0.0223 0.7215 1.0
C C33 2 0.3891 0.0076 0.8165 1.0
C C34 2 0.4368 0.0600 0.1564 1.0
C C35 2 0.4926 0.9682 0.6539 1.0
S S36 2 0.1589 0.7520 0.3949 1.0
N N37 2 0.0757 0.1553 0.7496 1.0
N N38 2 0.1909 0.0915 0.6882 1.0
O O39 2 0.0102 0.8174 0.4562 1.0
O O40 2 0.3813 0.6719 0.2172 1.0
O O41 2 0.4135 0.7773 0.4278 1.0
]
|
[0.264,0.185,0.274,0.188,0.274,0.316,0.302,0.34,0.436,0.264,0.284,0.3,0.258,0.258,0.101,0.355,0.507,0.218,0.267,0.546,1.0,0.669,0.643,0.526,0.52,0.494,0.48,0.466,0.445,0.414,0.379,0.371,0.366,0.3,0.282,0.252,0.234,0.218,0.211,0.207]
|
COD
|
2225777
|
C13H9Cl2NO3S
|
data_[H36C52S4N4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5943]
_cell_length_b [10.9167]
_cell_length_c [20.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13SNCl2O3]
_chemical_formula_sum '[H36 C52 S4 N4 Cl8 O12]'
_cell_volume [1444.2728]
_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 0.0652 0.5648 0.4432 1.0
H H1 4 0.1074 0.5937 0.7604 1.0
H H2 4 0.1102 0.0229 0.1672 1.0
H H3 4 0.1507 0.0668 0.6822 1.0
H H4 4 0.1708 0.5466 0.0261 1.0
H H5 4 0.2502 0.0700 0.3695 1.0
H H6 4 0.2748 0.2194 0.8666 1.0
H H7 4 0.4093 0.5736 0.2179 1.0
H H8 4 0.4744 0.0467 0.5781 1.0
C C9 4 0.0038 0.5358 0.7460 1.0
C C10 4 0.0055 0.0343 0.1904 1.0
C C11 4 0.1356 0.7022 0.3891 1.0
C C12 4 0.1472 0.6217 0.3314 1.0
C C13 4 0.1505 0.0199 0.7200 1.0
C C14 4 0.2624 0.7206 0.0475 1.0
C C15 4 0.2826 0.5942 0.0476 1.0
C C16 4 0.3025 0.6350 0.2962 1.0
C C17 4 0.3038 0.5641 0.2409 1.0
C C18 4 0.3736 0.1080 0.3903 1.0
C C19 4 0.3871 0.2343 0.3889 1.0
C C20 4 0.4306 0.7090 0.5791 1.0
C C21 4 0.4631 0.5382 0.0784 1.0
S S22 4 0.0239 0.7160 0.5057 1.0
N N23 4 0.0757 0.6424 0.4413 1.0
Cl Cl24 4 0.4205 0.5501 0.5782 1.0
Cl Cl25 4 0.4924 0.2358 0.1780 1.0
O O26 4 0.0385 0.1219 0.9544 1.0
O O27 4 0.1153 0.1868 0.5176 1.0
O O28 4 0.1699 0.6895 0.8909 1.0
]
|
[0.27,0.302,0.216,0.308,0.348,0.34,0.344,0.393,0.435,0.243,0.422,0.623,0.531,0.336,0.205,0.404,0.199,0.239,0.29,0.178,1.0,0.757,0.485,0.449,0.339,0.329,0.309,0.303,0.277,0.263,0.255,0.243,0.234,0.234,0.215,0.214,0.214,0.213,0.208,0.202]
|
COD
|
2222042
|
C18H22N2O7
|
data_[H88C72N8O28]
loop_
_atom_type_symbol
_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 [7.8347]
_cell_length_b [17.5412]
_cell_length_c [14.7300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C18N2O7]
_chemical_formula_sum '[H88 C72 N8 O28]'
_cell_volume [1785.5300]
_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
[
H H0 4 0.0103 0.6630 0.8174 1.0
H H1 4 0.0286 0.2007 0.4358 1.0
H H2 4 0.0336 0.2134 0.7818 1.0
H H3 4 0.0345 0.5890 0.6887 1.0
H H4 4 0.0589 0.6354 0.3502 1.0
H H5 4 0.0603 0.7364 0.9956 1.0
H H6 4 0.1451 0.6431 0.2215 1.0
H H7 4 0.1722 0.7194 0.8191 1.0
H H8 4 0.1913 0.7292 0.1176 1.0
H H9 4 0.1963 0.6169 0.4693 1.0
H H10 4 0.2036 0.6441 0.6962 1.0
H H11 4 0.2063 0.5296 0.9524 1.0
H H12 4 0.2653 0.0332 0.9935 1.0
H H13 4 0.2845 0.0339 0.2240 1.0
H H14 4 0.2846 0.6557 0.4022 1.0
H H15 4 0.2957 0.0357 0.3578 1.0
H H16 4 0.3080 0.0754 0.8141 1.0
H H17 4 0.3144 0.1007 0.6611 1.0
H H18 4 0.3496 0.1998 0.9619 1.0
H H19 4 0.3816 0.6025 0.8525 1.0
H H20 4 0.4076 0.2099 0.5507 1.0
H H21 4 0.4210 0.2417 0.7752 1.0
C C22 4 0.0663 0.6849 0.7762 1.0
C C23 4 0.0883 0.7052 0.0562 1.0
C C24 4 0.1431 0.6217 0.7358 1.0
C C25 4 0.1814 0.5940 0.2094 1.0
C C26 4 0.1888 0.5785 0.1185 1.0
C C27 4 0.1889 0.6191 0.4010 1.0
C C28 4 0.2281 0.5364 0.2817 1.0
C C29 4 0.2404 0.5060 0.0994 1.0
C C30 4 0.2497 0.0084 0.5045 1.0
C C31 4 0.2777 0.0364 0.7641 1.0
C C32 4 0.2822 0.0509 0.6736 1.0
C C33 4 0.3038 0.0874 0.1068 1.0
C C34 4 0.3093 0.0815 0.2017 1.0
C C35 4 0.3412 0.1568 0.0728 1.0
C C36 4 0.3514 0.1457 0.2647 1.0
C C37 4 0.3527 0.1439 0.3659 1.0
C C38 4 0.3896 0.2202 0.1376 1.0
C C39 4 0.3917 0.2147 0.2323 1.0
N N40 4 0.3158 0.0717 0.4903 1.0
N N41 4 0.3175 0.0765 0.3966 1.0
O O42 4 0.1491 0.6312 0.0433 1.0
O O43 4 0.2282 0.5453 0.3740 1.0
O O44 4 0.2612 0.0235 0.0483 1.0
O O45 4 0.2823 0.5763 0.8173 1.0
O O46 4 0.3306 0.1557 0.9774 1.0
O O47 4 0.3810 0.2026 0.4189 1.0
O O48 4 0.4405 0.2112 0.6138 1.0
]
|
[0.277,0.283,0.308,0.227,0.665,0.603,0.277,0.581,0.161,0.417,0.459,0.929,0.292,0.291,0.42,0.634,0.151,0.21,0.335,0.705,1.0,0.978,0.692,0.278,0.199,0.188,0.175,0.162,0.142,0.13,0.123,0.121,0.119,0.116,0.113,0.111,0.106,0.105,0.102,0.093]
|
COD
|
2205138
|
C26H30Br2CuN2O2
|
data_[Cu8H240C208Br16N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.5970]
_cell_length_b [25.1560]
_cell_length_c [14.9960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH30C26Br2(NO)2]
_chemical_formula_sum '[Cu8 H240 C208 Br16 N16 O16]'
_cell_volume [5129.3238]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0804 0.6925 0.3593 1.0
H H1 8 0.0028 0.0134 0.0913 1.0
H H2 8 0.0032 0.6026 0.0613 1.0
H H3 8 0.0072 0.6308 0.9679 1.0
H H4 8 0.0104 0.5854 0.2852 1.0
H H5 8 0.0141 0.1118 0.0455 1.0
H H6 8 0.0275 0.2315 0.5397 1.0
H H7 8 0.0276 0.1833 0.3688 1.0
H H8 8 0.0305 0.0970 0.8119 1.0
H H9 8 0.0480 0.2384 0.9499 1.0
H H10 8 0.0628 0.0026 0.2349 1.0
H H11 8 0.0804 0.0929 0.2783 1.0
H H12 8 0.0939 0.6529 0.7252 1.0
H H13 8 0.0986 0.5214 0.5874 1.0
H H14 8 0.1037 0.0448 0.9758 1.0
H H15 8 0.1077 0.1735 0.4424 1.0
H H16 8 0.1116 0.7483 0.0970 1.0
H H17 8 0.1170 0.1348 0.0179 1.0
H H18 8 0.1438 0.6474 0.1067 1.0
H H19 8 0.1502 0.6946 0.9345 1.0
H H20 8 0.1657 0.0251 0.2062 1.0
H H21 8 0.1657 0.5032 0.9308 1.0
H H22 8 0.1664 0.6164 0.0181 1.0
H H23 8 0.1756 0.1261 0.1624 1.0
H H24 8 0.1816 0.2037 0.2190 1.0
H H25 8 0.1912 0.0528 0.0428 1.0
H H26 8 0.1978 0.6842 0.5845 1.0
H H27 8 0.2171 0.1079 0.6138 1.0
H H28 8 0.2272 0.2116 0.7634 1.0
H H29 8 0.2279 0.7047 0.0100 1.0
H H30 8 0.2448 0.5425 0.3296 1.0
C C31 8 0.0108 0.2329 0.4768 1.0
C C32 8 0.0131 0.7172 0.7606 1.0
C C33 8 0.0213 0.6352 0.0309 1.0
C C34 8 0.0295 0.6650 0.7297 1.0
C C35 8 0.0384 0.1805 0.4326 1.0
C C36 8 0.0444 0.1315 0.7937 1.0
C C37 8 0.0608 0.0840 0.2179 1.0
C C38 8 0.0735 0.0139 0.1004 1.0
C C39 8 0.0842 0.1097 0.0569 1.0
C C40 8 0.0863 0.2346 0.7364 1.0
C C41 8 0.0955 0.0278 0.1958 1.0
C C42 8 0.0972 0.7436 0.0334 1.0
C C43 8 0.1043 0.1245 0.1532 1.0
C C44 8 0.1162 0.2128 0.2090 1.0
C C45 8 0.1202 0.0541 0.0368 1.0
C C46 8 0.1289 0.6455 0.0435 1.0
C C47 8 0.1406 0.1493 0.7903 1.0
C C48 8 0.1589 0.6977 0.9985 1.0
C C49 8 0.1622 0.1999 0.7636 1.0
C C50 8 0.1806 0.6748 0.5266 1.0
C C51 8 0.1820 0.0485 0.5319 1.0
C C52 8 0.1940 0.0291 0.4467 1.0
C C53 8 0.2099 0.6068 0.4052 1.0
C C54 8 0.2203 0.6251 0.4945 1.0
C C55 8 0.2247 0.0954 0.5558 1.0
C C56 8 0.2469 0.0568 0.3862 1.0
Br Br57 8 0.1055 0.0100 0.6158 1.0
Br Br58 8 0.2425 0.1012 0.8228 1.0
N N59 8 0.0616 0.1775 0.1724 1.0
N N60 8 0.1249 0.7075 0.4858 1.0
O O61 8 0.0890 0.7471 0.7815 1.0
O O62 8 0.1664 0.6330 0.3415 1.0
]
|
[0.257,0.396,0.399,0.308,0.256,0.176,0.356,0.402,0.245,0.204,0.302,0.299,0.231,0.399,0.223,0.153,0.498,0.377,0.27,0.5,1.0,0.782,0.769,0.764,0.632,0.582,0.573,0.567,0.548,0.541,0.528,0.526,0.515,0.482,0.41,0.402,0.36,0.36,0.349,0.342]
|
COD
|
2011885
|
CN2Zn
|
data_[Zn8C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.8047]
_cell_length_b [8.8047]
_cell_length_c [5.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ZnCN2]
_chemical_formula_sum '[Zn8 C8 N16]'
_cell_volume [421.1733]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0469 0.7500 0.1250 1.0
C C1 8 0.0675 0.2500 0.6250 1.0
N N2 16 0.0720 0.1916 0.8295 1.0
]
|
[0.433,0.455,0.659,0.659,0.711,0.642,0.62,0.507,0.311,0.876,0.608,0.825,0.642,0.983,0.224,0.512,0.825,0.743,0.507,0.987,1.0,0.45,0.434,0.339,0.269,0.263,0.263,0.256,0.238,0.227,0.227,0.222,0.198,0.197,0.178,0.157,0.151,0.138,0.134,0.132]
|
COD
|
2212390
|
C17H20CuN4O3
|
data_[Cu2H40C34N8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0713]
_cell_length_b [10.6660]
_cell_length_c [10.9429]
_cell_angle_alpha [110.3930]
_cell_angle_beta [96.1740]
_cell_angle_gamma [96.2990]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH20C17N4O3]
_chemical_formula_sum '[Cu2 H40 C34 N8 O6]'
_cell_volume [866.8720]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.3217 0.0473 0.4323 1.0
H H1 2 0.0263 0.8748 0.0245 1.0
H H2 2 0.0335 0.2182 0.3539 1.0
H H3 2 0.0723 0.4478 0.6872 1.0
H H4 2 0.0826 0.7964 0.3167 1.0
H H5 2 0.1132 0.3451 0.1611 1.0
H H6 2 0.1386 0.0315 0.8019 1.0
H H7 2 0.1415 0.3701 0.9645 1.0
H H8 2 0.1642 0.7804 0.0141 1.0
H H9 2 0.1786 0.8917 0.9510 1.0
H H10 2 0.1957 0.4195 0.5829 1.0
H H11 2 0.2145 0.3608 0.6957 1.0
H H12 2 0.2377 0.1128 0.7305 1.0
H H13 2 0.3121 0.5688 0.4576 1.0
H H14 2 0.3130 0.5567 0.9602 1.0
H H15 2 0.3183 0.0022 0.7697 1.0
H H16 2 0.3189 0.7112 0.7280 1.0
H H17 2 0.3589 0.0833 0.0652 1.0
H H18 2 0.4501 0.7184 0.8477 1.0
H H19 2 0.4525 0.7192 0.1549 1.0
H H20 2 0.4615 0.6208 0.7047 1.0
C C21 2 0.0153 0.8082 0.5839 1.0
C C22 2 0.0177 0.2569 0.5508 1.0
C C23 2 0.1356 0.3825 0.6368 1.0
C C24 2 0.1368 0.9219 0.6090 1.0
C C25 2 0.1443 0.8702 0.0236 1.0
C C26 2 0.1820 0.4207 0.1607 1.0
C C27 2 0.1989 0.4355 0.0430 1.0
C C28 2 0.2148 0.0264 0.7394 1.0
C C29 2 0.2441 0.9700 0.1509 1.0
C C30 2 0.2661 0.5170 0.2794 1.0
C C31 2 0.3010 0.5471 0.0402 1.0
C C32 2 0.3518 0.0794 0.1511 1.0
C C33 2 0.3699 0.6316 0.2787 1.0
C C34 2 0.3846 0.6439 0.1570 1.0
C C35 2 0.4343 0.7071 0.7560 1.0
C C36 2 0.4522 0.1821 0.2633 1.0
C C37 2 0.4632 0.7360 0.4012 1.0
N N38 2 0.0805 0.8167 0.3998 1.0
N N39 2 0.1760 0.9264 0.4946 1.0
N N40 2 0.4483 0.1795 0.3821 1.0
N N41 2 0.4519 0.7159 0.5126 1.0
O O42 2 0.2170 0.9427 0.2546 1.0
O O43 2 0.2455 0.4949 0.3915 1.0
O O44 2 0.4482 0.1576 0.6042 1.0
]
|
[0.295,0.3,0.499,0.465,0.607,0.355,0.423,0.41,0.216,0.489,0.477,0.483,0.415,0.553,0.3,0.361,0.253,0.856,0.58,0.487,1.0,0.243,0.201,0.201,0.184,0.144,0.135,0.121,0.12,0.114,0.108,0.107,0.102,0.101,0.094,0.092,0.089,0.088,0.087,0.083]
|
COD
|
2020098
|
C16H13ClN2O4S
|
data_[H52C64S4N8Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5652]
_cell_length_b [25.5022]
_cell_length_c [11.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16SN2ClO4]
_chemical_formula_sum '[H52 C64 S4 N8 Cl4 O16]'
_cell_volume [1624.5717]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0200 0.2491 0.4130 1.0
H H1 4 0.0220 0.1425 0.7150 1.0
H H2 4 0.1070 0.0013 0.8388 1.0
H H3 4 0.2230 0.1804 0.3377 1.0
H H4 4 0.2460 0.1223 0.1910 1.0
H H5 4 0.2460 0.6862 0.4500 1.0
H H6 4 0.2710 0.6439 0.9467 1.0
H H7 4 0.3010 0.5496 0.4953 1.0
H H8 4 0.3160 0.7135 0.6940 1.0
H H9 4 0.3500 0.5969 0.4146 1.0
H H10 4 0.3660 0.0923 0.7210 1.0
H H11 4 0.3810 0.5139 0.3210 1.0
H H12 4 0.4250 0.0413 0.5620 1.0
C C13 4 0.0044 0.1762 0.1853 1.0
C C14 4 0.0380 0.7363 0.1607 1.0
C C15 4 0.0431 0.1230 0.6528 1.0
C C16 4 0.0852 0.1956 0.2954 1.0
C C17 4 0.0935 0.0336 0.3530 1.0
C C18 4 0.0968 0.5929 0.0374 1.0
C C19 4 0.1084 0.0621 0.4655 1.0
C C20 4 0.1332 0.6240 0.9436 1.0
C C21 4 0.1972 0.6984 0.3805 1.0
C C22 4 0.2175 0.5279 0.3262 1.0
C C23 4 0.2415 0.5666 0.4263 1.0
C C24 4 0.2418 0.7423 0.7243 1.0
C C25 4 0.2481 0.0923 0.6556 1.0
C C26 4 0.2489 0.5851 0.1512 1.0
C C27 4 0.2853 0.0613 0.5611 1.0
C C28 4 0.3173 0.7385 0.3330 1.0
S S29 4 0.0309 0.0944 0.0382 1.0
N N30 4 0.1244 0.5500 0.2132 1.0
N N31 4 0.1327 0.1338 0.1441 1.0
Cl Cl32 4 0.4282 0.2346 0.5846 1.0
O O33 4 0.0363 0.6245 0.5653 1.0
O O34 4 0.2110 0.0546 0.0395 1.0
O O35 4 0.2310 0.0024 0.3199 1.0
O O36 4 0.4443 0.6043 0.1878 1.0
]
|
[0.529,0.457,0.378,0.538,0.178,0.543,0.414,0.465,0.115,0.993,0.144,0.535,0.682,0.305,0.531,0.356,0.345,0.402,0.78,0.265,1.0,0.956,0.731,0.722,0.686,0.586,0.333,0.304,0.282,0.264,0.262,0.26,0.225,0.211,0.188,0.175,0.17,0.159,0.152,0.15]
|
COD
|
2020081
|
C18H23IN4O7Zn
|
data_[Zn4H92C72I4N16O28]
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
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 [7.9910]
_cell_length_b [17.8363]
_cell_length_c [18.2004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH23C18IN4O7]
_chemical_formula_sum '[Zn4 H92 C72 I4 N16 O28]'
_cell_volume [2436.4161]
_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 0.1118 0.6826 0.7189 1.0
H H1 4 0.0129 0.5918 0.2949 1.0
H H2 4 0.0290 0.1605 0.5734 1.0
H H3 4 0.0979 0.2189 0.4323 1.0
H H4 4 0.1409 0.0942 0.7136 1.0
H H5 4 0.1485 0.5969 0.1633 1.0
H H6 4 0.1670 0.5085 0.6817 1.0
H H7 4 0.1831 0.7217 0.5000 1.0
H H8 4 0.1926 0.1314 0.5788 1.0
H H9 4 0.2272 0.2468 0.7462 1.0
H H10 4 0.2287 0.5186 0.1527 1.0
H H11 4 0.3265 0.5858 0.9662 1.0
H H12 4 0.3609 0.6158 0.2790 1.0
H H13 4 0.3693 0.1493 0.4475 1.0
H H14 4 0.3701 0.0900 0.2478 1.0
H H15 4 0.3828 0.6640 0.1293 1.0
H H16 4 0.3923 0.0887 0.9038 1.0
H H17 4 0.4217 0.5317 0.2854 1.0
H H18 4 0.4370 0.1169 0.6945 1.0
H H19 4 0.4573 0.5427 0.9526 1.0
H H20 4 0.4578 0.7008 0.2124 1.0
H H21 4 0.4730 0.1836 0.1124 1.0
H H22 4 0.4911 0.1644 0.6475 1.0
H H23 4 0.4932 0.0551 0.3269 1.0
C C24 4 0.0110 0.5425 0.2781 1.0
C C25 4 0.0797 0.0601 0.7337 1.0
C C26 4 0.0846 0.5135 0.7071 1.0
C C27 4 0.1575 0.2175 0.3964 1.0
C C28 4 0.2100 0.5528 0.1905 1.0
C C29 4 0.2226 0.7451 0.8643 1.0
C C30 4 0.2306 0.2366 0.2951 1.0
C C31 4 0.2855 0.6985 0.4977 1.0
C C32 4 0.3084 0.1798 0.4054 1.0
C C33 4 0.3348 0.7077 0.4321 1.0
C C34 4 0.3446 0.6474 0.6332 1.0
C C35 4 0.3783 0.5731 0.2494 1.0
C C36 4 0.3889 0.6548 0.5598 1.0
C C37 4 0.4106 0.1301 0.0086 1.0
C C38 4 0.4599 0.1195 0.9445 1.0
C C39 4 0.4850 0.6658 0.1773 1.0
C C40 4 0.4880 0.0922 0.2872 1.0
C C41 4 0.4897 0.6752 0.4300 1.0
I I42 4 0.1810 0.0774 0.0165 1.0
N N43 4 0.0419 0.5787 0.7352 1.0
N N44 4 0.1035 0.5152 0.2349 1.0
N N45 4 0.1061 0.2468 0.8265 1.0
N N46 4 0.3576 0.1945 0.3411 1.0
O O47 4 0.0791 0.7196 0.8648 1.0
O O48 4 0.0840 0.1349 0.5495 1.0
O O49 4 0.2076 0.6854 0.6348 1.0
O O50 4 0.2814 0.7368 0.8076 1.0
O O51 4 0.3480 0.5430 0.9500 1.0
O O52 4 0.4142 0.1315 0.6476 1.0
O O53 4 0.4359 0.6081 0.6879 1.0
]
|
[0.279,0.243,0.221,0.439,0.42,0.25,0.476,0.23,0.275,0.596,0.43,0.584,0.404,0.254,0.612,0.272,0.376,0.223,0.229,0.366,1.0,0.628,0.54,0.482,0.41,0.363,0.327,0.326,0.302,0.298,0.279,0.264,0.262,0.252,0.25,0.247,0.243,0.234,0.232,0.23]
|
COD
|
2015855
|
C29H31AgN2O4P2
|
data_[Ag2P4H62C58N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0869]
_cell_length_b [11.9653]
_cell_length_c [12.9618]
_cell_angle_alpha [112.3220]
_cell_angle_beta [102.4100]
_cell_angle_gamma [106.2160]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgP2H31C29(NO2)2]
_chemical_formula_sum '[Ag2 P4 H62 C58 N4 O8]'
_cell_volume [1424.1518]
_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 2 0.2012 0.4847 0.3212 1.0
P P1 2 0.1082 0.6283 0.4342 1.0
P P2 2 0.3196 0.3464 0.3419 1.0
H H3 2 0.0000 0.3741 0.4283 1.0
H H4 2 0.0002 0.1377 0.7116 1.0
H H5 2 0.0198 0.5727 0.1930 1.0
H H6 2 0.0543 0.0739 0.8592 1.0
H H7 2 0.0555 0.6616 0.9715 1.0
H H8 2 0.0799 0.1308 0.1674 1.0
H H9 2 0.0871 0.8484 0.6202 1.0
H H10 2 0.1253 0.5862 0.5991 1.0
H H11 2 0.1381 0.3257 0.5477 1.0
H H12 2 0.1702 0.4456 0.9436 1.0
H H13 2 0.1846 0.9094 0.9053 1.0
H H14 2 0.1924 0.0003 0.4597 1.0
H H15 2 0.2214 0.0169 0.0399 1.0
H H16 2 0.2274 0.7803 0.1481 1.0
H H17 2 0.2300 0.0695 0.7486 1.0
H H18 2 0.2691 0.9357 0.2002 1.0
H H19 2 0.3097 0.3480 0.1198 1.0
H H20 2 0.3266 0.3427 0.6847 1.0
H H21 2 0.3321 0.9663 0.0021 1.0
H H22 2 0.3348 0.2015 0.4837 1.0
H H23 2 0.3450 0.4073 0.8831 1.0
H H24 2 0.3451 0.7917 0.7924 1.0
H H25 2 0.3614 0.8693 0.1428 1.0
H H26 2 0.3714 0.8005 0.4751 1.0
H H27 2 0.3930 0.7589 0.9600 1.0
H H28 2 0.4119 0.4476 0.5527 1.0
H H29 2 0.4319 0.3049 0.9928 1.0
H H30 2 0.4428 0.1559 0.7413 1.0
H H31 2 0.4680 0.7524 0.6664 1.0
H H32 2 0.4864 0.9788 0.3940 1.0
H H33 2 0.4957 0.6206 0.5030 1.0
C C34 2 0.0236 0.9831 0.2112 1.0
C C35 2 0.0406 0.3760 0.6638 1.0
C C36 2 0.0477 0.5729 0.5345 1.0
C C37 2 0.0508 0.4109 0.7819 1.0
C C38 2 0.0562 0.9447 0.2985 1.0
C C39 2 0.0818 0.7267 0.9465 1.0
C C40 2 0.1042 0.1043 0.2264 1.0
C C41 2 0.1444 0.3504 0.6282 1.0
C C42 2 0.1638 0.4218 0.8632 1.0
C C43 2 0.1707 0.0264 0.3998 1.0
C C44 2 0.1735 0.8831 0.6167 1.0
C C45 2 0.2144 0.8015 0.5343 1.0
C C46 2 0.2216 0.1881 0.3288 1.0
C C47 2 0.2360 0.9407 0.9895 1.0
C C48 2 0.2548 0.1471 0.4149 1.0
C C49 2 0.2567 0.3610 0.7097 1.0
C C50 2 0.2585 0.0147 0.6932 1.0
C C51 2 0.2671 0.3981 0.8271 1.0
C C52 2 0.2687 0.8571 0.1375 1.0
C C53 2 0.3424 0.8545 0.5306 1.0
C C54 2 0.3802 0.3203 0.1384 1.0
C C55 2 0.3849 0.0660 0.6890 1.0
C C56 2 0.4105 0.3049 0.2406 1.0
C C57 2 0.4149 0.7628 0.8098 1.0
C C58 2 0.4267 0.9859 0.6083 1.0
C C59 2 0.4440 0.7443 0.9098 1.0
C C60 2 0.4526 0.4334 0.4904 1.0
C C61 2 0.4532 0.2950 0.0630 1.0
C C62 2 0.4876 0.7389 0.7347 1.0
N N63 2 0.1915 0.8361 0.0209 1.0
N N64 2 0.3596 0.6065 0.1986 1.0
O O65 2 0.0126 0.7044 0.8480 1.0
O O66 2 0.2332 0.5413 0.1638 1.0
O O67 2 0.4103 0.6228 0.1263 1.0
O O68 2 0.4307 0.6514 0.3062 1.0
]
|
[0.235,0.222,0.345,0.484,0.38,0.171,0.198,0.373,0.28,0.266,0.225,0.154,0.389,0.222,0.251,0.38,0.472,0.401,0.525,0.562,1.0,0.782,0.75,0.7,0.616,0.572,0.55,0.548,0.53,0.52,0.504,0.502,0.468,0.46,0.459,0.455,0.427,0.415,0.414,0.412]
|
COD
|
2235545
|
C10H7BrN2O3
|
data_[H28C40Br4N8O12]
loop_
_atom_type_symbol
_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 [7.2030]
_cell_length_b [5.8778]
_cell_length_c [25.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C10BrN2O3]
_chemical_formula_sum '[H28 C40 Br4 N8 O12]'
_cell_volume [1063.0443]
_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 0.0279 0.2033 0.9466 1.0
H H1 4 0.1261 0.7243 0.6999 1.0
H H2 4 0.1519 0.0519 0.2669 1.0
H H3 4 0.1867 0.1322 0.4700 1.0
H H4 4 0.2992 0.6873 0.6217 1.0
H H5 4 0.3455 0.1335 0.7568 1.0
H H6 4 0.4818 0.5931 0.8215 1.0
C C7 4 0.1246 0.1855 0.4368 1.0
C C8 4 0.2059 0.5974 0.6954 1.0
C C9 4 0.2213 0.0680 0.2353 1.0
C C10 4 0.2661 0.1976 0.9022 1.0
C C11 4 0.3074 0.5762 0.6492 1.0
C C12 4 0.3157 0.5981 0.4775 1.0
C C13 4 0.3365 0.2447 0.7294 1.0
C C14 4 0.3562 0.0035 0.9276 1.0
C C15 4 0.4213 0.1132 0.1445 1.0
C C16 4 0.4388 0.2203 0.6832 1.0
Br Br17 4 0.0081 0.5703 0.9013 1.0
N N18 4 0.4782 0.6415 0.4044 1.0
N N19 4 0.4819 0.1776 0.5682 1.0
O O20 4 0.2257 0.5452 0.5157 1.0
O O21 4 0.2970 0.2452 0.3565 1.0
O O22 4 0.4184 0.6972 0.9774 1.0
]
|
[0.375,0.23,0.22,0.295,0.368,0.374,0.29,0.295,0.415,0.242,0.54,0.529,0.324,0.433,0.323,0.368,0.664,0.703,0.236,0.52,1.0,0.926,0.765,0.62,0.605,0.568,0.546,0.508,0.494,0.481,0.445,0.428,0.424,0.421,0.347,0.334,0.331,0.302,0.3,0.297]
|
COD
|
2218128
|
C17H16O6
|
data_[H32C34O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4234]
_cell_length_b [9.2930]
_cell_length_c [14.9400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C17O6]
_chemical_formula_sum '[H32 C34 O12]'
_cell_volume [752.8471]
_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 0.0353 0.4893 0.4784 1.0
H H1 2 0.0729 0.1494 0.0338 1.0
H H2 2 0.0882 0.5852 0.1989 1.0
H H3 2 0.0944 0.1574 0.1886 1.0
H H4 2 0.1054 0.4310 0.8815 1.0
H H5 2 0.1057 0.2509 0.3350 1.0
H H6 2 0.1413 0.1225 0.5290 1.0
H H7 2 0.2395 0.1942 0.8921 1.0
H H8 2 0.2436 0.9673 0.5475 1.0
H H9 2 0.2560 0.7047 0.4525 1.0
H H10 2 0.2732 0.9377 0.7586 1.0
H H11 2 0.2880 0.1201 0.3324 1.0
H H12 2 0.2914 0.4231 0.6081 1.0
H H13 2 0.3202 0.2386 0.4063 1.0
H H14 2 0.3359 0.9062 0.9790 1.0
H H15 2 0.3765 0.4889 0.8906 1.0
C C16 2 0.1037 0.0297 0.5534 1.0
C C17 2 0.1420 0.6325 0.3306 1.0
C C18 2 0.1841 0.6390 0.2388 1.0
C C19 2 0.1970 0.2024 0.0622 1.0
C C20 2 0.2096 0.2070 0.1551 1.0
C C21 2 0.2733 0.2210 0.3450 1.0
C C22 2 0.2756 0.4111 0.8669 1.0
C C23 2 0.2845 0.7110 0.3914 1.0
C C24 2 0.2999 0.4053 0.7666 1.0
C C25 2 0.3553 0.2700 0.9106 1.0
C C26 2 0.3667 0.2757 0.0114 1.0
C C27 2 0.3691 0.7260 0.2082 1.0
C C28 2 0.3930 0.2852 0.1975 1.0
C C29 2 0.4376 0.8613 0.8536 1.0
C C30 2 0.4503 0.8559 0.9455 1.0
C C31 2 0.4695 0.7986 0.3595 1.0
C C32 2 0.4839 0.3091 0.7327 1.0
O O33 2 0.0461 0.0444 0.6459 1.0
O O34 2 0.1708 0.4824 0.7169 1.0
O O35 2 0.2587 0.9421 0.8131 1.0
O O36 2 0.3945 0.3761 0.5813 1.0
O O37 2 0.3993 0.7309 0.1183 1.0
O O38 2 0.4302 0.2998 0.2880 1.0
]
|
[0.28,0.287,0.289,0.212,0.181,0.251,0.483,0.132,0.377,0.222,0.194,0.575,0.439,0.292,0.514,0.21,0.347,0.471,0.516,0.416,1.0,0.782,0.694,0.556,0.403,0.373,0.326,0.306,0.208,0.188,0.183,0.177,0.153,0.15,0.125,0.125,0.123,0.118,0.117,0.111]
|
COD
|
2241261
|
C24H35ClN4O5
|
data_[H140C96N16Cl4.0O20]
loop_
_atom_type_symbol
_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_12_12]
_cell_length_a [18.8408]
_cell_length_b [20.2263]
_cell_length_c [6.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H35C24N4ClO5]
_chemical_formula_sum '[H140 C96 N16 Cl4.0 O20]'
_cell_volume [2588.4075]
_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 0.0165 0.7521 0.4150 1.0
H H1 4 0.0214 0.2171 0.9950 1.0
H H2 4 0.0234 0.1186 0.8195 1.0
H H3 4 0.0310 0.8501 0.5288 1.0
H H4 4 0.0557 0.3485 0.9852 1.0
H H5 4 0.0561 0.4272 0.2342 1.0
H H6 4 0.0575 0.9498 0.0613 1.0
H H7 4 0.0576 0.0570 0.1981 1.0
H H8 4 0.0644 0.6195 0.0578 1.0
H H9 4 0.0671 0.0029 0.8885 1.0
H H10 4 0.0739 0.6532 0.4148 1.0
H H11 4 0.0767 0.7472 0.7891 1.0
H H12 4 0.0828 0.1528 0.6855 1.0
H H13 4 0.0967 0.5499 0.1254 1.0
H H14 4 0.1089 0.9752 0.4012 1.0
H H15 4 0.1145 0.9122 0.6857 1.0
H H16 4 0.1167 0.5886 0.4816 1.0
H H17 4 0.1230 0.8682 0.2587 1.0
H H18 4 0.1242 0.7856 0.6309 1.0
H H19 4 0.1332 0.5903 0.9500 1.0
H H20 4 0.1333 0.0724 0.1001 1.0
H H21 4 0.1503 0.0435 0.4339 1.0
H H22 4 0.1507 0.6603 0.5134 1.0
H H23 4 0.1793 0.3062 0.5667 1.0
H H24 4 0.1883 0.9835 0.8757 1.0
H H25 4 0.1902 0.8804 0.7350 1.0
H H26 4 0.2010 0.8390 0.2946 1.0
H H27 4 0.2036 0.7974 0.9647 1.0
H H28 4 0.2145 0.7050 0.1160 1.0
H H29 4 0.2182 0.5477 0.2855 1.0
H H30 4 0.2303 0.9533 0.3975 1.0
H H31 4 0.2431 0.1162 0.6655 1.0
H H32 4 0.2434 0.0090 0.2344 1.0
H H33 4 0.2496 0.5921 0.1110 1.0
H H34 4 0.2500 0.4120 0.9326 1.0
C C35 4 0.0183 0.8140 0.6228 1.0
C C36 4 0.0389 0.1611 0.7615 1.0
C C37 4 0.0809 0.3867 0.2495 1.0
C C38 4 0.0817 0.3404 0.1026 1.0
C C39 4 0.0857 0.7910 0.7287 1.0
C C40 4 0.0903 0.9832 0.0055 1.0
C C41 4 0.1034 0.0371 0.1581 1.0
C C42 4 0.1083 0.5941 0.0761 1.0
C C43 4 0.1173 0.3725 0.4203 1.0
C C44 4 0.1184 0.2328 0.9555 1.0
C C45 4 0.1196 0.2817 0.1210 1.0
C C46 4 0.1211 0.6332 0.4264 1.0
C C47 4 0.1262 0.7451 0.1172 1.0
C C48 4 0.1405 0.0080 0.3376 1.0
C C49 4 0.1445 0.8946 0.7932 1.0
C C50 4 0.1551 0.3150 0.4468 1.0
C C51 4 0.1554 0.6292 0.2233 1.0
C C52 4 0.1567 0.2708 0.2943 1.0
C C53 4 0.1571 0.8079 0.0285 1.0
C C54 4 0.1584 0.9494 0.9426 1.0
C C55 4 0.1690 0.8583 0.1944 1.0
C C56 4 0.2014 0.9226 0.1171 1.0
C C57 4 0.2096 0.9747 0.2797 1.0
C C58 4 0.2264 0.5930 0.2401 1.0
N N59 4 0.0543 0.2076 0.9193 1.0
N N60 4 0.1092 0.8371 0.8823 1.0
N N61 4 0.1192 0.4169 0.5936 0.6
N N62 4 0.1722 0.6964 0.1472 1.0
N N63 4 0.1009 0.4260 0.5690 0.4
Cl Cl64 4 0.1740 0.1888 0.3360 0.059
Cl Cl65 4 0.2045 0.1980 0.3248 0.941
O O66 4 0.0104 0.2398 0.5151 1.0
O O67 4 0.0622 0.7417 0.1613 1.0
O O68 4 0.0640 0.4754 0.5470 0.4
O O69 4 0.1275 0.4134 0.7290 0.4
O O70 4 0.1724 0.2194 0.8627 1.0
O O71 4 0.0954 0.4713 0.5550 0.6
O O72 4 0.1442 0.3988 0.7481 0.6
]
|
[0.599,0.164,0.104,0.3,0.623,0.445,0.182,0.182,0.77,0.455,0.28,0.612,0.612,0.336,0.961,0.336,0.049,0.635,0.635,0.235,1.0,0.474,0.424,0.333,0.323,0.311,0.168,0.166,0.146,0.139,0.138,0.136,0.135,0.128,0.128,0.126,0.121,0.109,0.109,0.108]
|
COD
|
2227903
|
C84H82Ho2N4O24
|
data_[Ho2H82C84N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [12.3069]
_cell_length_b [12.3789]
_cell_length_c [14.6591]
_cell_angle_alpha [91.0200]
_cell_angle_beta [103.5470]
_cell_angle_gamma [115.4770]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoH41C42(NO6)2]
_chemical_formula_sum '[Ho2 H82 C84 N4 O24]'
_cell_volume [1942.0295]
_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
[
Ho Ho0 2 0.3223 0.3941 0.9681 1.0
H H1 2 0.0167 0.5865 0.5434 1.0
H H2 2 0.0189 0.6550 0.8384 1.0
H H3 2 0.0453 0.5662 0.6499 1.0
H H4 2 0.0678 0.3122 0.5886 1.0
H H5 2 0.0735 0.0702 0.1686 1.0
H H6 2 0.0968 0.9943 0.0115 1.0
H H7 2 0.1040 0.9394 0.4572 1.0
H H8 2 0.1052 0.0544 0.3271 1.0
H H9 2 0.1061 0.0873 0.6710 1.0
H H10 2 0.1130 0.6882 0.3930 1.0
H H11 2 0.1470 0.3185 0.3362 1.0
H H12 2 0.1515 0.6075 0.5979 1.0
H H13 2 0.1606 0.0833 0.7782 1.0
H H14 2 0.1643 0.3625 0.1318 1.0
H H15 2 0.1696 0.2805 0.4378 1.0
H H16 2 0.1771 0.6596 0.9616 1.0
H H17 2 0.1956 0.0773 0.4854 1.0
H H18 2 0.2158 0.9833 0.5488 1.0
H H19 2 0.2250 0.3356 0.7212 1.0
H H20 2 0.2257 0.9952 0.0167 1.0
H H21 2 0.2363 0.6692 0.2845 1.0
H H22 2 0.2469 0.1155 0.7093 1.0
H H23 2 0.2588 0.6607 0.1370 1.0
H H24 2 0.2698 0.6732 0.7419 1.0
H H25 2 0.2764 0.3228 0.3864 1.0
H H26 2 0.2905 0.0309 0.8625 1.0
H H27 2 0.3412 0.9743 0.1587 1.0
H H28 2 0.3456 0.3401 0.5585 1.0
H H29 2 0.3560 0.8421 0.4759 1.0
H H30 2 0.3772 0.8194 0.5821 1.0
H H31 2 0.4020 0.5868 0.2747 1.0
H H32 2 0.4136 0.9494 0.9472 1.0
H H33 2 0.4225 0.3723 0.2490 1.0
H H34 2 0.4391 0.8743 0.2379 1.0
H H35 2 0.4604 0.3102 0.7026 1.0
H H36 2 0.4628 0.0928 0.6633 1.0
H H37 2 0.4669 0.9904 0.7234 1.0
H H38 2 0.4822 0.8433 0.5308 1.0
H H39 2 0.4891 0.2255 0.1367 1.0
H H40 2 0.4896 0.2522 0.3409 1.0
H H41 2 0.4967 0.1820 0.0388 1.0
C C42 2 0.0106 0.6526 0.8998 1.0
C C43 2 0.0185 0.3453 0.9210 1.0
C C44 2 0.0318 0.3382 0.8276 1.0
C C45 2 0.0500 0.6809 0.3402 1.0
C C46 2 0.0572 0.3199 0.6487 1.0
C C47 2 0.0651 0.6708 0.2503 1.0
C C48 2 0.0784 0.6144 0.6035 1.0
C C49 2 0.0930 0.6592 0.0650 1.0
C C50 2 0.0991 0.3561 0.0812 1.0
C C51 2 0.1051 0.6575 0.9730 1.0
C C52 2 0.1341 0.0471 0.1985 1.0
C C53 2 0.1508 0.3323 0.7292 1.0
C C54 2 0.1524 0.0372 0.2934 1.0
C C55 2 0.1639 0.0674 0.7148 1.0
C C56 2 0.1740 0.6676 0.2336 1.0
C C57 2 0.1854 0.0357 0.0430 1.0
C C58 2 0.1871 0.6624 0.1459 1.0
C C59 2 0.1892 0.9972 0.4850 1.0
C C60 2 0.1977 0.7908 0.7159 1.0
C C61 2 0.2034 0.0236 0.1462 1.0
C C62 2 0.2062 0.9011 0.7510 1.0
C C63 2 0.2075 0.3346 0.3959 1.0
C C64 2 0.2361 0.1644 0.0208 1.0
C C65 2 0.2409 0.0017 0.3386 1.0
C C66 2 0.2748 0.7456 0.7661 1.0
C C67 2 0.2862 0.9592 0.8374 1.0
C C68 2 0.2930 0.9899 0.1925 1.0
C C69 2 0.3127 0.9787 0.2872 1.0
C C70 2 0.3390 0.4945 0.5228 1.0
C C71 2 0.3601 0.8069 0.8524 1.0
C C72 2 0.3611 0.9104 0.8877 1.0
C C73 2 0.3790 0.4223 0.5789 1.0
C C74 2 0.3867 0.6165 0.5531 1.0
C C75 2 0.3937 0.8066 0.5230 1.0
C C76 2 0.4062 0.6372 0.9249 1.0
C C77 2 0.4543 0.7644 0.9023 1.0
C C78 2 0.4682 0.4721 0.6648 1.0
C C79 2 0.4766 0.6657 0.6385 1.0
C C80 2 0.4832 0.4065 0.3063 1.0
C C81 2 0.4836 0.9327 0.2938 1.0
C C82 2 0.4864 0.6051 0.2731 1.0
C C83 2 0.4886 0.5814 0.1712 1.0
N N84 2 0.1144 0.3556 0.9955 1.0
N N85 2 0.1393 0.3395 0.8162 1.0
O O86 2 0.1107 0.7367 0.6318 1.0
O O87 2 0.1314 0.9430 0.6939 1.0
O O88 2 0.2375 0.1805 0.9360 1.0
O O89 2 0.2505 0.4537 0.4359 1.0
O O90 2 0.2650 0.9850 0.4321 1.0
O O91 2 0.2761 0.2511 0.0839 1.0
O O92 2 0.2937 0.5703 0.9146 1.0
O O93 2 0.3426 0.6804 0.4936 1.0
O O94 2 0.3859 0.5183 0.1118 1.0
O O95 2 0.3971 0.9430 0.3383 1.0
O O96 2 0.4057 0.3747 0.8449 1.0
O O97 2 0.4868 0.5985 0.9560 1.0
]
|
[0.268,0.254,0.275,0.11,0.159,0.155,0.25,0.241,0.26,0.355,0.372,0.218,0.523,0.448,0.158,0.356,0.31,0.069,0.456,0.492,1.0,0.83,0.687,0.578,0.557,0.553,0.553,0.55,0.521,0.516,0.483,0.44,0.437,0.402,0.394,0.391,0.38,0.374,0.368,0.365]
|
COD
|
2201384
|
C20H30Fe3N2O2S6
|
data_[Fe12H120C80S24N8O8]
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
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 [14.1644]
_cell_length_b [11.0663]
_cell_length_c [21.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3H30C20S6(NO)2]
_chemical_formula_sum '[Fe12 H120 C80 S24 N8 O8]'
_cell_volume [2771.0558]
_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 0.2331 0.0889 0.6356 1.0
Fe Fe1 4 0.2501 0.1983 0.0815 1.0
Fe Fe2 4 0.2582 0.0255 0.9971 1.0
H H3 4 0.0069 0.7130 0.4714 1.0
H H4 4 0.0201 0.5561 0.9218 1.0
H H5 4 0.0498 0.6793 0.9003 1.0
H H6 4 0.0509 0.5868 0.1608 1.0
H H7 4 0.0638 0.0869 0.7232 1.0
H H8 4 0.0691 0.0145 0.2809 0.39
H H9 4 0.0775 0.6766 0.0227 1.0
H H10 4 0.1038 0.2095 0.2125 1.0
H H11 4 0.1089 0.6166 0.7787 0.61
H H12 4 0.1126 0.1707 0.1452 1.0
H H13 4 0.1318 0.0555 0.3497 0.61
H H14 4 0.1330 0.6281 0.7380 0.39
H H15 4 0.1444 0.6103 0.2470 1.0
H H16 4 0.1969 0.0878 0.7674 1.0
H H17 4 0.2054 0.1354 0.3929 0.39
H H18 4 0.2120 0.6443 0.6393 0.541
H H19 4 0.2343 0.6695 0.6166 0.459
H H20 4 0.2481 0.6800 0.7734 0.61
H H21 4 0.2497 0.5697 0.6741 0.459
H H22 4 0.2820 0.1167 0.2534 1.0
H H23 4 0.2865 0.7113 0.5733 0.541
H H24 4 0.2958 0.2438 0.2902 1.0
H H25 4 0.3029 0.5401 0.6783 0.541
H H26 4 0.3120 0.1100 0.4405 0.61
H H27 4 0.3174 0.7398 0.5652 0.459
H H28 4 0.3298 0.7206 0.0002 0.541
H H29 4 0.3396 0.6738 0.8065 0.39
H H30 4 0.3434 0.7032 0.9718 0.459
H H31 4 0.3917 0.6946 0.6566 0.541
H H32 4 0.3993 0.0814 0.4555 0.39
H H33 4 0.4019 0.0104 0.1803 0.459
H H34 4 0.4040 0.7490 0.4686 0.541
H H35 4 0.4233 0.6295 0.6924 0.459
H H36 4 0.4293 0.6426 0.3756 0.459
H H37 4 0.4336 0.6131 0.8540 0.61
H H38 4 0.4353 0.6962 0.4946 0.459
H H39 4 0.4390 0.0288 0.1781 0.541
H H40 4 0.4467 0.5683 0.9180 0.39
H H41 4 0.4474 0.5884 0.3940 0.541
H H42 4 0.4477 0.0581 0.8408 0.459
H H43 4 0.4501 0.7397 0.6057 0.459
H H44 4 0.4519 0.6696 0.3352 0.541
H H45 4 0.4635 0.0470 0.8169 0.541
H H46 4 0.4673 0.0534 0.4335 0.61
H H47 4 0.4843 0.6333 0.3290 0.459
H H48 4 0.4878 0.0402 0.9250 0.459
H H49 4 0.4908 0.5970 0.5499 0.541
H H50 4 0.4948 0.7074 0.5975 0.541
C C51 4 0.0023 0.1401 0.5902 1.0
C C52 4 0.0064 0.6999 0.9765 1.0
C C53 4 0.1260 0.5631 0.2032 1.0
C C54 4 0.1272 0.0689 0.7192 1.0
C C55 4 0.1427 0.2256 0.1877 1.0
C C56 4 0.1470 0.0000 0.3070 0.39
C C57 4 0.1515 0.1038 0.9178 1.0
C C58 4 0.1798 0.5800 0.8086 0.61
C C59 4 0.1850 0.5860 0.7820 0.39
C C60 4 0.1939 0.0180 0.3539 0.61
C C61 4 0.2290 0.0730 0.3760 0.39
C C62 4 0.2563 0.5862 0.6320 1.0
C C63 4 0.2626 0.6190 0.8078 0.61
C C64 4 0.2691 0.2026 0.2429 1.0
C C65 4 0.2998 0.0560 0.4035 0.61
C C66 4 0.3093 0.6170 0.8223 0.39
C C67 4 0.3242 0.0271 0.6158 1.0
C C68 4 0.3322 0.6517 0.6121 0.541
C C69 4 0.3436 0.0400 0.4126 0.39
C C70 4 0.3642 0.7141 0.4893 1.0
C C71 4 0.3701 0.5470 0.8871 0.39
C C72 4 0.3750 0.5778 0.8551 0.61
C C73 4 0.3752 0.5680 0.6560 0.459
C C74 4 0.3799 0.7000 0.5669 0.459
C C75 4 0.3961 0.0173 0.4034 0.61
C C76 4 0.4445 0.6500 0.5586 0.541
C C77 4 0.4695 0.0015 0.1496 0.541
C C78 4 0.4948 0.5202 0.6118 0.459
C C79 4 0.4950 0.6135 0.3769 1.0
S S80 4 0.1123 0.1569 0.5173 1.0
S S81 4 0.1612 0.0158 0.0522 1.0
S S82 4 0.2310 0.5903 0.1810 1.0
S S83 4 0.2537 0.6120 0.4204 1.0
S S84 4 0.3488 0.2451 0.7055 1.0
S S85 4 0.3753 0.1872 0.0454 1.0
N N86 4 0.1194 0.1469 0.6593 1.0
N N87 4 0.3838 0.5745 0.5862 1.0
O O88 4 0.0823 0.1534 0.8642 1.0
O O89 4 0.3838 0.5200 0.1028 1.0
]
|
[0.21,0.202,0.189,0.189,0.105,0.139,0.13,0.348,0.373,0.452,0.913,0.111,0.528,0.481,0.456,0.48,0.484,0.33,0.365,0.456,1.0,0.48,0.457,0.452,0.366,0.262,0.256,0.252,0.25,0.235,0.229,0.223,0.221,0.219,0.216,0.211,0.206,0.196,0.191,0.19]
|
COD
|
2243189
|
C15H17BrN4OS
|
data_[H34C30S2Br2N8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8515]
_cell_length_b [7.5304]
_cell_length_c [18.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H17C15SBrN4O]
_chemical_formula_sum '[H34 C30 S2 Br2 N8 O2]'
_cell_volume [829.0024]
_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 0.0221 0.6318 0.4015 1.0
H H1 2 0.0571 0.7725 0.3072 1.0
H H2 2 0.0788 0.4528 0.7991 1.0
H H3 2 0.0819 0.0865 0.4850 1.0
H H4 2 0.0820 0.4371 0.0795 1.0
H H5 2 0.1091 0.8612 0.0259 1.0
H H6 2 0.1322 0.9706 0.2954 1.0
H H7 2 0.1532 0.6801 0.6110 1.0
H H8 2 0.3283 0.0496 0.8120 1.0
H H9 2 0.3620 0.7332 0.7514 1.0
H H10 2 0.3810 0.2146 0.2335 1.0
H H11 2 0.4052 0.5777 0.8730 1.0
H H12 2 0.4158 0.3870 0.5223 1.0
H H13 2 0.4175 0.1421 0.0170 1.0
H H14 2 0.4642 0.9387 0.3592 1.0
H H15 2 0.4876 0.6298 0.1349 1.0
H H16 2 0.4913 0.8279 0.5922 1.0
C C17 2 0.0129 0.4175 0.8403 1.0
C C18 2 0.0312 0.4194 0.9743 1.0
C C19 2 0.0538 0.6458 0.5076 1.0
C C20 2 0.1130 0.6764 0.4398 1.0
C C21 2 0.1255 0.4610 0.9111 1.0
C C22 2 0.1475 0.4651 0.0373 1.0
C C23 2 0.1850 0.8485 0.2974 1.0
C C24 2 0.1936 0.7022 0.5650 1.0
C C25 2 0.3061 0.7728 0.4280 1.0
C C26 2 0.3363 0.5471 0.9143 1.0
C C27 2 0.3785 0.8270 0.3547 1.0
C C28 2 0.3943 0.7916 0.5538 1.0
C C29 2 0.4407 0.5859 0.9808 1.0
C C30 2 0.4495 0.8266 0.4854 1.0
C C31 2 0.4587 0.6933 0.2344 1.0
S S32 2 0.4339 0.1540 0.6795 1.0
Br Br33 2 0.0011 0.8780 0.7609 1.0
N N34 2 0.1737 0.8319 0.1634 1.0
N N35 2 0.2761 0.7983 0.2301 1.0
N N36 2 0.3503 0.5477 0.0413 1.0
N N37 2 0.4501 0.1215 0.8202 1.0
O O38 2 0.4881 0.6571 0.7445 1.0
]
|
[0.531,0.389,0.294,0.294,0.531,0.366,0.441,0.366,0.441,0.709,0.394,0.37,0.546,0.546,0.647,0.647,0.372,0.592,0.331,0.592,1.0,0.955,0.931,0.823,0.822,0.809,0.794,0.764,0.744,0.72,0.712,0.711,0.705,0.696,0.675,0.669,0.659,0.644,0.64,0.633]
|
COD
|
2203033
|
C15H10N2O
|
data_[H20C30N4O2]
loop_
_atom_type_symbol
_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 [6.8962]
_cell_length_b [8.8884]
_cell_length_c [9.8343]
_cell_angle_alpha [91.4490]
_cell_angle_beta [91.6390]
_cell_angle_gamma [92.8580]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C15N2O]
_chemical_formula_sum '[H20 C30 N4 O2]'
_cell_volume [601.5935]
_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 0.7960 0.9527 1.0
H H1 2 0.0340 0.9770 0.8120 1.0
H H2 2 0.1380 0.5750 0.0677 1.0
H H3 2 0.2500 0.4233 0.2476 1.0
H H4 2 0.2530 0.7124 0.6476 1.0
H H5 2 0.2570 0.8330 0.4355 1.0
H H6 2 0.3620 0.0650 0.7190 1.0
H H7 2 0.3650 0.5710 0.0780 1.0
H H8 2 0.3690 0.0520 0.2040 1.0
H H9 2 0.4200 0.2530 0.0320 1.0
C C10 2 0.1217 0.8282 0.9233 1.0
C C11 2 0.1511 0.9444 0.8284 1.0
C C12 2 0.2364 0.2513 0.4543 1.0
C C13 2 0.2414 0.4292 0.7025 1.0
C C14 2 0.2443 0.4130 0.4510 1.0
C C15 2 0.2470 0.4980 0.5721 1.0
C C16 2 0.2490 0.4824 0.3259 1.0
C C17 2 0.2536 0.6547 0.5655 1.0
C C18 2 0.2561 0.6386 0.3220 1.0
C C19 2 0.2580 0.7239 0.4429 1.0
C C20 2 0.2583 0.6391 0.0774 1.0
C C21 2 0.2791 0.7559 0.9722 1.0
C C22 2 0.3347 0.9820 0.7879 1.0
C C23 2 0.4628 0.7980 0.9268 1.0
C C24 2 0.4891 0.9104 0.8353 1.0
N N25 2 0.2305 0.1231 0.4567 1.0
N N26 2 0.2368 0.3794 0.8084 1.0
O O27 2 0.2619 0.7186 0.2073 1.0
]
|
[0.287,0.305,0.303,0.246,0.325,0.308,0.314,0.591,0.214,0.302,0.293,0.151,0.202,0.176,0.542,0.318,0.242,0.484,0.468,0.373,1.0,0.434,0.397,0.321,0.308,0.224,0.181,0.161,0.16,0.158,0.152,0.148,0.141,0.127,0.115,0.109,0.098,0.087,0.085,0.085]
|
COD
|
2018616
|
C42H45N3O8SZn2
|
data_[Zn8H180C168S4N12O32]
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
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 [14.1522]
_cell_length_b [13.4408]
_cell_length_c [23.3887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn2H45C42SN3O8]
_chemical_formula_sum '[Zn8 H180 C168 S4 N12 O32]'
_cell_volume [4362.0416]
_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 0.2184 0.5235 0.8498 1.0
Zn Zn1 4 0.2494 0.7115 0.5952 1.0
H H2 4 0.0105 0.2495 0.2085 1.0
H H3 4 0.0150 0.7244 0.4270 1.0
H H4 4 0.0157 0.5927 0.6781 1.0
H H5 4 0.0270 0.6508 0.0865 1.0
H H6 4 0.0323 0.1225 0.0619 1.0
H H7 4 0.0336 0.1958 0.8391 1.0
H H8 4 0.0368 0.1139 0.9657 1.0
H H9 4 0.0463 0.5563 0.0513 1.0
H H10 4 0.0508 0.1150 0.4668 1.0
H H11 4 0.0644 0.0592 0.6251 1.0
H H12 4 0.0682 0.6244 0.4194 1.0
H H13 4 0.0708 0.1003 0.8751 1.0
H H14 4 0.0819 0.1669 0.7368 1.0
H H15 4 0.0882 0.2093 0.6752 1.0
H H16 4 0.1380 0.6464 0.2887 1.0
H H17 4 0.1946 0.6915 0.2435 1.0
H H18 4 0.1953 0.5783 0.7215 1.0
H H19 4 0.2055 0.5090 0.6341 1.0
H H20 4 0.2354 0.6377 0.9959 1.0
H H21 4 0.2360 0.6043 0.3931 1.0
H H22 4 0.2369 0.7000 0.3105 1.0
H H23 4 0.2400 0.0295 0.4822 1.0
H H24 4 0.2403 0.5210 0.4792 1.0
H H25 4 0.2567 0.0520 0.0579 1.0
H H26 4 0.2649 0.1883 0.4754 1.0
H H27 4 0.2826 0.1505 0.8162 1.0
H H28 4 0.2858 0.2344 0.9019 1.0
H H29 4 0.2863 0.1638 0.3022 1.0
H H30 4 0.2954 0.6052 0.1644 1.0
H H31 4 0.2974 0.0631 0.6554 1.0
H H32 4 0.3006 0.2388 0.2170 1.0
H H33 4 0.4051 0.7323 0.4519 1.0
H H34 4 0.4077 0.6664 0.7847 1.0
H H35 4 0.4148 0.7172 0.3868 1.0
H H36 4 0.4423 0.0266 0.0523 1.0
H H37 4 0.4565 0.1817 0.4400 1.0
H H38 4 0.4598 0.6034 0.0484 1.0
H H39 4 0.4651 0.7415 0.2685 1.0
H H40 4 0.4698 0.5127 0.3958 1.0
H H41 4 0.4842 0.0602 0.9492 1.0
H H42 4 0.4879 0.0841 0.8176 1.0
H H43 4 0.4891 0.1521 0.7290 1.0
H H44 4 0.4903 0.0655 0.5706 1.0
H H45 4 0.4947 0.6469 0.1112 1.0
H H46 4 0.4993 0.7341 0.9315 1.0
C C47 4 0.0021 0.0937 0.4345 1.0
C C48 4 0.0035 0.0486 0.6333 1.0
C C49 4 0.0148 0.1337 0.8538 1.0
C C50 4 0.0246 0.6399 0.5470 1.0
C C51 4 0.0249 0.6140 0.8276 1.0
C C52 4 0.0275 0.6579 0.4415 1.0
C C53 4 0.0453 0.1923 0.7008 1.0
C C54 4 0.0472 0.0294 0.3946 1.0
C C55 4 0.0549 0.6531 0.6062 1.0
C C56 4 0.0774 0.6619 0.5050 1.0
C C57 4 0.2009 0.6586 0.2805 1.0
C C58 4 0.2163 0.5129 0.7209 1.0
C C59 4 0.2229 0.0284 0.1680 1.0
C C60 4 0.2460 0.5359 0.3946 1.0
C C61 4 0.2480 0.5965 0.0285 1.0
C C62 4 0.2482 0.0145 0.9463 1.0
C C63 4 0.2500 0.0038 0.5199 1.0
C C64 4 0.2546 0.1238 0.1650 1.0
C C65 4 0.2586 0.0141 0.8451 1.0
C C66 4 0.2592 0.1212 0.0576 1.0
C C67 4 0.2599 0.1734 0.1086 1.0
C C68 4 0.2619 0.1167 0.9506 1.0
C C69 4 0.2622 0.1713 0.0059 1.0
C C70 4 0.2643 0.2255 0.5088 1.0
C C71 4 0.2656 0.1778 0.5616 1.0
C C72 4 0.2672 0.0675 0.5676 1.0
C C73 4 0.2695 0.1278 0.2677 1.0
C C74 4 0.2735 0.1155 0.8490 1.0
C C75 4 0.2753 0.1661 0.9006 1.0
C C76 4 0.2783 0.1736 0.2165 1.0
C C77 4 0.2826 0.5776 0.1272 1.0
C C78 4 0.2845 0.0237 0.6221 1.0
C C79 4 0.3871 0.6383 0.9051 1.0
C C80 4 0.4079 0.6739 0.6971 1.0
C C81 4 0.4129 0.0438 0.4101 1.0
C C82 4 0.4228 0.5894 0.6060 1.0
C C83 4 0.4306 0.7400 0.9202 1.0
C C84 4 0.4441 0.5551 0.9164 1.0
C C85 4 0.4520 0.6891 0.7612 1.0
C C86 4 0.4542 0.6125 0.6638 1.0
C C87 4 0.4834 0.5213 0.5755 1.0
C C88 4 0.4852 0.1264 0.4239 1.0
S S89 4 0.2620 0.5437 0.2783 1.0
N N90 4 0.2383 0.0354 0.2708 1.0
N N91 4 0.2634 0.6388 0.0812 1.0
N N92 4 0.2639 0.2272 0.6111 1.0
O O93 4 0.1071 0.6142 0.8136 1.0
O O94 4 0.1315 0.0535 0.3896 1.0
O O95 4 0.1368 0.6846 0.6312 1.0
O O96 4 0.1638 0.6871 0.5146 1.0
O O97 4 0.2980 0.6387 0.8831 1.0
O O98 4 0.3272 0.0700 0.3932 1.0
O O99 4 0.3307 0.7184 0.6787 1.0
O O100 4 0.3457 0.6204 0.5740 1.0
]
|
[0.294,0.28,0.447,0.569,0.226,0.232,0.512,0.357,0.256,0.578,0.285,0.534,0.659,0.269,0.377,0.287,0.439,0.212,0.27,0.353,1.0,0.331,0.248,0.232,0.2,0.165,0.161,0.149,0.147,0.141,0.138,0.137,0.135,0.132,0.129,0.126,0.12,0.119,0.119,0.117]
|
COD
|
2300496
|
C30H46Br2Cl2CoN4Si2
|
data_[Co4Si8H184C120Br8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.5880]
_cell_length_b [9.5180]
_cell_length_c [25.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSi2H46C30Br2(N2Cl)2]
_chemical_formula_sum '[Co4 Si8 H184 C120 Br8 N16 Cl8]'
_cell_volume [3690.3221]
_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 0.2431 0.0669 0.7767 1.0
Si Si1 4 0.1420 0.0490 0.6742 1.0
Si Si2 4 0.3378 0.5574 0.2715 1.0
H H3 4 0.0036 0.5843 0.3358 1.0
H H4 4 0.0078 0.1640 0.0075 1.0
H H5 4 0.0089 0.1757 0.2810 0.49
H H6 4 0.0111 0.6195 0.7642 0.49
H H7 4 0.0173 0.1456 0.2724 0.51
H H8 4 0.0491 0.6795 0.1898 0.49
H H9 4 0.0509 0.1652 0.4021 0.51
H H10 4 0.0544 0.6586 0.7959 0.51
H H11 4 0.0559 0.6621 0.2129 0.51
H H12 4 0.0606 0.5355 0.2569 0.51
H H13 4 0.0612 0.2091 0.5036 1.0
H H14 4 0.0712 0.0146 0.1015 1.0
H H15 4 0.0740 0.5762 0.2481 0.49
H H16 4 0.0793 0.1341 0.4166 0.49
H H17 4 0.0872 0.1320 0.0010 1.0
H H18 4 0.0903 0.6714 0.8325 0.49
H H19 4 0.1005 0.5357 0.7994 0.49
H H20 4 0.1191 0.0400 0.4361 0.51
H H21 4 0.1208 0.6858 0.9994 1.0
H H22 4 0.1234 0.6509 0.8717 0.51
H H23 4 0.1254 0.0600 0.8800 1.0
H H24 4 0.1278 0.1496 0.3914 0.51
H H25 4 0.1279 0.5406 0.8253 0.51
H H26 4 0.1342 0.5069 0.9316 0.49
H H27 4 0.1416 0.1169 0.3916 0.49
H H28 4 0.1587 0.5162 0.6055 1.0
H H29 4 0.1622 0.0521 0.1654 1.0
H H30 4 0.2071 0.5780 0.7654 1.0
H H31 4 0.2132 0.1650 0.5957 1.0
H H32 4 0.2191 0.7031 0.7282 1.0
H H33 4 0.2256 0.7343 0.7936 1.0
H H34 4 0.2383 0.1748 0.0944 1.0
H H35 4 0.2411 0.6653 0.5432 1.0
H H36 4 0.2435 0.0181 0.9834 1.0
H H37 4 0.2542 0.2406 0.1590 1.0
H H38 4 0.2910 0.0390 0.4637 1.0
H H39 4 0.3228 0.0599 0.2695 1.0
H H40 4 0.3285 0.5075 0.8723 1.0
H H41 4 0.3306 0.0045 0.5690 1.0
H H42 4 0.3348 0.5619 0.7309 1.0
H H43 4 0.3585 0.6639 0.8990 1.0
H H44 4 0.3604 0.2084 0.4404 1.0
H H45 4 0.3686 0.5910 0.6409 1.0
H H46 4 0.3758 0.0588 0.1151 1.0
H H47 4 0.4085 0.6950 0.5634 1.0
H H48 4 0.4159 0.5081 0.7981 1.0
H H49 4 0.4180 0.5377 0.5455 1.0
H H50 4 0.4247 0.5573 0.8985 1.0
H H51 4 0.4264 0.2240 0.8126 1.0
H H52 4 0.4315 0.0269 0.1904 1.0
H H53 4 0.4442 0.1344 0.6523 1.0
H H54 4 0.4548 0.1618 0.7674 1.0
H H55 4 0.4741 0.1610 0.0234 1.0
H H56 4 0.4833 0.7311 0.1762 1.0
H H57 4 0.4971 0.6450 0.5730 1.0
C C58 4 0.0218 0.5947 0.2197 0.51
C C59 4 0.0231 0.1876 0.6174 1.0
C C60 4 0.0261 0.6192 0.2088 0.49
C C61 4 0.0299 0.0039 0.3389 1.0
C C62 4 0.0513 0.7139 0.4131 1.0
C C63 4 0.0522 0.6019 0.3778 1.0
C C64 4 0.0607 0.5889 0.8058 0.49
C C65 4 0.0651 0.1954 0.0196 1.0
C C66 4 0.0871 0.0982 0.3974 0.51
C C67 4 0.0893 0.5955 0.8324 0.51
C C68 4 0.1026 0.0675 0.4000 0.49
C C69 4 0.1214 0.7383 0.4750 1.0
C C70 4 0.1242 0.5159 0.4042 1.0
C C71 4 0.1259 0.1945 0.0922 1.0
C C72 4 0.1298 0.0482 0.1185 1.0
C C73 4 0.1928 0.6498 0.5008 1.0
C C74 4 0.1941 0.5406 0.4655 1.0
C C75 4 0.2159 0.2403 0.1121 1.0
C C76 4 0.2380 0.6656 0.7705 1.0
C C77 4 0.3349 0.6368 0.8085 1.0
C C78 4 0.3363 0.0932 0.4973 1.0
C C79 4 0.3538 0.5270 0.7736 1.0
C C80 4 0.3602 0.0718 0.5599 1.0
C C81 4 0.3643 0.5869 0.8756 1.0
C C82 4 0.3780 0.1929 0.4835 1.0
C C83 4 0.4077 0.5136 0.6478 1.0
C C84 4 0.4275 0.1489 0.6093 1.0
C C85 4 0.4454 0.2296 0.0328 1.0
C C86 4 0.4482 0.6158 0.5752 1.0
C C87 4 0.4546 0.6751 0.3510 1.0
C C88 4 0.4708 0.2477 0.5958 1.0
C C89 4 0.4754 0.1918 0.8111 1.0
C C90 4 0.4809 0.5689 0.6430 1.0
Br Br91 4 0.1462 0.6120 0.1171 0.0213
Br Br92 4 0.3557 0.6040 0.1968 0.0213
Br Br93 4 0.1792 0.2254 0.2835 0.9787
Br Br94 4 0.3138 0.5079 0.3845 0.9787
N N95 4 0.0309 0.0721 0.6502 1.0
N N96 4 0.0973 0.1994 0.6202 1.0
N N97 4 0.3760 0.7281 0.3094 1.0
N N98 4 0.4514 0.5405 0.3346 1.0
Cl Cl99 4 0.1277 0.6174 0.1142 0.9787
Cl Cl100 4 0.3453 0.5738 0.1906 0.9787
Cl Cl101 4 0.2015 0.2230 0.2754 0.0213
Cl Cl102 4 0.2807 0.5460 0.3626 0.0213
]
|
[0.533,0.437,0.207,0.651,0.117,0.349,0.214,0.544,0.371,0.094,0.228,0.431,0.431,0.445,0.654,0.588,0.578,0.258,0.528,0.435,1.0,0.737,0.683,0.669,0.66,0.643,0.631,0.604,0.559,0.515,0.444,0.416,0.403,0.386,0.377,0.376,0.371,0.364,0.358,0.358]
|
COD
|
2216846
|
C24H17Cl2NO
|
data_[H34C48N2Cl4O2]
loop_
_atom_type_symbol
_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 [6.6640]
_cell_length_b [8.2240]
_cell_length_c [18.1060]
_cell_angle_alpha [92.2690]
_cell_angle_beta [99.4200]
_cell_angle_gamma [98.6240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C24NCl2O]
_chemical_formula_sum '[H34 C48 N2 Cl4 O2]'
_cell_volume [965.7511]
_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 0.0217 0.3886 0.6025 1.0
H H1 2 0.0935 0.7079 0.5200 1.0
H H2 2 0.1131 0.7894 0.8793 1.0
H H3 2 0.1195 0.6285 0.1427 1.0
H H4 2 0.1380 0.7970 0.2759 1.0
H H5 2 0.1576 0.0480 0.8287 1.0
H H6 2 0.1598 0.0375 0.3906 1.0
H H7 2 0.1714 0.1090 0.6331 1.0
H H8 2 0.2338 0.2958 0.3506 1.0
H H9 2 0.2941 0.5128 0.2663 1.0
H H10 2 0.3199 0.2541 0.5126 1.0
H H11 2 0.3635 0.0925 0.0361 1.0
H H12 2 0.4359 0.0053 0.7053 1.0
H H13 2 0.4362 0.3640 0.6352 1.0
H H14 2 0.4417 0.7756 0.5676 1.0
H H15 2 0.4462 0.2222 0.2192 1.0
H H16 2 0.4789 0.5346 0.8331 1.0
C C17 2 0.0160 0.5356 0.7349 1.0
C C18 2 0.0264 0.8653 0.8863 1.0
C C19 2 0.0500 0.0191 0.8549 1.0
C C20 2 0.0552 0.0841 0.3630 1.0
C C21 2 0.0633 0.6938 0.7072 1.0
C C22 2 0.0708 0.7100 0.1735 1.0
C C23 2 0.0854 0.8725 0.1373 1.0
C C24 2 0.1011 0.2367 0.3386 1.0
C C25 2 0.1190 0.6381 0.4152 1.0
C C26 2 0.1272 0.1695 0.0726 1.0
C C27 2 0.1457 0.0061 0.6522 1.0
C C28 2 0.1740 0.4811 0.7849 1.0
C C29 2 0.1890 0.6959 0.4889 1.0
C C30 2 0.1908 0.5714 0.2834 1.0
C C31 2 0.2413 0.9202 0.0970 1.0
C C32 2 0.2558 0.6199 0.3680 1.0
C C33 2 0.2576 0.7829 0.7220 1.0
C C34 2 0.2598 0.0652 0.0642 1.0
C C35 2 0.3037 0.9449 0.6945 1.0
C C36 2 0.3762 0.5745 0.8011 1.0
C C37 2 0.3972 0.7365 0.5179 1.0
C C38 2 0.4207 0.7190 0.7708 1.0
C C39 2 0.4604 0.2829 0.5302 1.0
C C40 2 0.4700 0.6547 0.3958 1.0
N N41 2 0.1937 0.7299 0.2480 1.0
Cl Cl42 2 0.1578 0.3626 0.0332 1.0
Cl Cl43 2 0.4183 0.7874 0.0851 1.0
O O44 2 0.1441 0.3441 0.8217 1.0
]
|
[0.271,0.26,0.205,0.288,0.27,0.2,0.261,0.311,0.29,0.33,0.512,0.532,0.358,0.252,0.151,0.493,0.45,0.519,0.486,0.343,1.0,0.677,0.464,0.404,0.369,0.365,0.323,0.282,0.271,0.268,0.252,0.231,0.223,0.22,0.207,0.193,0.189,0.18,0.18,0.17]
|
COD
|
2221133
|
C18H21NO3
|
data_[H84C72N4O12]
loop_
_atom_type_symbol
_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 [7.7239]
_cell_length_b [27.2870]
_cell_length_c [8.4128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21C18NO3]
_chemical_formula_sum '[H84 C72 N4 O12]'
_cell_volume [1649.3934]
_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 0.0283 0.6657 0.5933 1.0
H H1 4 0.0292 0.7319 0.9393 1.0
H H2 4 0.0549 0.1351 0.2348 1.0
H H3 4 0.0786 0.6302 0.7502 1.0
H H4 4 0.1303 0.1393 0.8650 1.0
H H5 4 0.1499 0.0500 0.7192 1.0
H H6 4 0.1507 0.0169 0.1793 1.0
H H7 4 0.1515 0.5018 0.1393 1.0
H H8 4 0.2027 0.0154 0.3777 1.0
H H9 4 0.2272 0.2353 0.2668 1.0
H H10 4 0.2309 0.0048 0.8383 1.0
H H11 4 0.2816 0.1228 0.4965 1.0
H H12 4 0.3335 0.7465 0.6499 1.0
H H13 4 0.3592 0.0217 0.3023 1.0
H H14 4 0.3625 0.7094 0.5194 1.0
H H15 4 0.3632 0.0698 0.9981 1.0
H H16 4 0.3725 0.6040 0.1285 1.0
H H17 4 0.4251 0.1131 0.2402 1.0
H H18 4 0.4251 0.6546 0.2221 1.0
H H19 4 0.4569 0.7388 0.0454 1.0
H H20 4 0.4637 0.6562 0.7955 1.0
C C21 4 0.0063 0.1361 0.8644 1.0
C C22 4 0.0588 0.6340 0.2508 1.0
C C23 4 0.0854 0.2165 0.5881 1.0
C C24 4 0.0977 0.1743 0.5029 1.0
C C25 4 0.1748 0.5891 0.5207 1.0
C C26 4 0.2102 0.6086 0.3813 1.0
C C27 4 0.2178 0.0199 0.7314 1.0
C C28 4 0.2394 0.2360 0.7127 1.0
C C29 4 0.2421 0.0063 0.2860 1.0
C C30 4 0.2692 0.1517 0.5499 1.0
C C31 4 0.3045 0.5623 0.6484 1.0
C C32 4 0.3886 0.6010 0.3762 1.0
C C33 4 0.4108 0.2142 0.7595 1.0
C C34 4 0.4202 0.7347 0.6012 1.0
C C35 4 0.4218 0.1718 0.6755 1.0
C C36 4 0.4455 0.6199 0.2336 1.0
C C37 4 0.4799 0.5554 0.6404 1.0
C C38 4 0.4808 0.0746 0.9943 1.0
N N39 4 0.0675 0.6546 0.1196 1.0
O O40 4 0.0003 0.5959 0.5287 1.0
O O41 4 0.2621 0.5453 0.7839 1.0
O O42 4 0.3972 0.0297 0.7276 1.0
]
|
[0.805,0.656,0.619,0.155,0.242,0.454,0.686,0.969,0.521,0.267,0.072,0.586,0.618,0.389,0.356,0.362,0.627,0.131,0.492,0.758,1.0,0.7,0.618,0.484,0.39,0.387,0.309,0.304,0.278,0.264,0.245,0.233,0.227,0.22,0.213,0.204,0.19,0.173,0.171,0.154]
|
COD
|
2017360
|
C23H22N4O
|
data_[H44C46N8O2]
loop_
_atom_type_symbol
_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 [6.3601]
_cell_length_b [11.2750]
_cell_length_c [13.8028]
_cell_angle_alpha [105.9720]
_cell_angle_beta [91.2530]
_cell_angle_gamma [98.5390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22C23N4O]
_chemical_formula_sum '[H44 C46 N8 O2]'
_cell_volume [938.9920]
_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 0.0447 0.6002 0.4815 1.0
H H1 2 0.0653 0.2763 0.2976 1.0
H H2 2 0.1038 0.9502 0.8255 1.0
H H3 2 0.1070 0.1971 0.9937 1.0
H H4 2 0.1153 0.0268 0.3406 1.0
H H5 2 0.2046 0.9441 0.9310 1.0
H H6 2 0.2187 0.0955 0.7007 1.0
H H7 2 0.2199 0.7728 0.0672 1.0
H H8 2 0.2396 0.6146 0.1436 1.0
H H9 2 0.2666 0.8583 0.6654 1.0
H H10 2 0.3037 0.7827 0.4790 1.0
H H11 2 0.3301 0.0320 0.8706 1.0
H H12 2 0.3512 0.0720 0.1261 1.0
H H13 2 0.3732 0.2209 0.1670 1.0
H H14 2 0.3770 0.9638 0.4291 1.0
H H15 2 0.3788 0.4162 0.3475 1.0
H H16 2 0.4048 0.4763 0.8897 1.0
H H17 2 0.4190 0.3222 0.9711 1.0
H H18 2 0.4677 0.2891 0.6995 1.0
H H19 2 0.4679 0.7885 0.6663 1.0
H H20 2 0.4769 0.1584 0.0646 1.0
H H21 2 0.4949 0.9372 0.7105 1.0
C C22 2 0.0022 0.6821 0.7424 1.0
C C23 2 0.0053 0.2653 0.5799 1.0
C C24 2 0.0748 0.4305 0.2409 1.0
C C25 2 0.0810 0.4462 0.8652 1.0
C C26 2 0.0840 0.9519 0.3600 1.0
C C27 2 0.0930 0.7209 0.0748 1.0
C C28 2 0.1005 0.2602 0.9606 1.0
C C29 2 0.1051 0.6280 0.1211 1.0
C C30 2 0.1137 0.1202 0.6638 1.0
C C31 2 0.1622 0.2297 0.6344 1.0
C C32 2 0.1967 0.8073 0.4430 1.0
C C33 2 0.2008 0.7228 0.7965 1.0
C C34 2 0.2366 0.9524 0.8638 1.0
C C35 2 0.2396 0.9143 0.4133 1.0
C C36 2 0.2434 0.4543 0.5751 1.0
C C37 2 0.2770 0.4266 0.8993 1.0
C C38 2 0.2852 0.3346 0.9471 1.0
C C39 2 0.3484 0.8440 0.8077 1.0
C C40 2 0.3608 0.3113 0.6619 1.0
C C41 2 0.3990 0.8583 0.7031 1.0
C C42 2 0.4012 0.4923 0.3293 1.0
C C43 2 0.4025 0.4200 0.6360 1.0
C C44 2 0.4447 0.1514 0.1321 1.0
N N45 2 0.0546 0.3730 0.5506 1.0
N N46 2 0.0779 0.5462 0.8210 1.0
N N47 2 0.2478 0.6407 0.8436 1.0
N N48 2 0.2583 0.5172 0.2744 1.0
O O49 2 0.2722 0.5504 0.5463 1.0
]
|
[0.265,0.346,0.247,0.549,0.604,0.216,0.291,0.359,0.532,0.674,0.384,0.92,0.435,0.299,0.268,0.964,0.884,0.547,0.339,0.265,1.0,0.747,0.577,0.456,0.41,0.393,0.371,0.305,0.295,0.289,0.278,0.266,0.26,0.246,0.241,0.24,0.236,0.226,0.218,0.212]
|
COD
|
2228731
|
C6H6Li2N2O6
|
data_[Li8H24C24N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [7.2107]
_cell_length_b [7.3646]
_cell_length_c [15.7997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiH3C3NO3]
_chemical_formula_sum '[Li8 H24 C24 N8 O24]'
_cell_volume [802.2636]
_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
[
Li Li0 4 0.2128 0.5403 0.7642 1.0
Li Li1 4 0.4898 0.1742 0.1630 1.0
H H2 4 0.1016 0.6835 0.4006 1.0
H H3 4 0.1672 0.0913 0.4808 1.0
H H4 4 0.2186 0.2060 0.7126 1.0
H H5 4 0.3760 0.2370 0.7840 1.0
H H6 4 0.3930 0.6250 0.9210 1.0
H H7 4 0.4922 0.5030 0.1012 1.0
C C8 4 0.0271 0.2344 0.8849 1.0
C C9 4 0.0945 0.6296 0.1795 1.0
C C10 4 0.1127 0.5612 0.4159 1.0
C C11 4 0.1553 0.2137 0.4656 1.0
C C12 4 0.2423 0.5088 0.4957 1.0
C C13 4 0.3664 0.6443 0.5588 1.0
N N14 4 0.0033 0.0606 0.8605 1.0
N N15 4 0.2611 0.1646 0.0214 1.0
O O16 4 0.0365 0.0312 0.6694 1.0
O O17 4 0.2359 0.6898 0.2386 1.0
O O18 4 0.3101 0.2103 0.2386 1.0
O O19 4 0.3484 0.6927 0.0361 1.0
O O20 4 0.4198 0.5809 0.8768 1.0
O O21 4 0.4773 0.5819 0.6287 1.0
]
|
[0.328,0.309,0.68,0.379,0.377,0.447,0.416,0.554,0.77,0.628,0.428,0.306,0.326,0.396,0.564,0.535,0.611,0.853,0.634,0.445,1.0,0.121,0.088,0.085,0.081,0.081,0.076,0.073,0.061,0.061,0.06,0.059,0.057,0.056,0.055,0.046,0.044,0.041,0.036,0.031]
|
COD
|
2239176
|
C34H38ClN5O2
|
data_[H76C68N10Cl2O4]
loop_
_atom_type_symbol
_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 [11.5458]
_cell_length_b [12.2357]
_cell_length_c [12.5267]
_cell_angle_alpha [64.3410]
_cell_angle_beta [84.2860]
_cell_angle_gamma [83.4670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H38C34N5ClO2]
_chemical_formula_sum '[H76 C68 N10 Cl2 O4]'
_cell_volume [1582.2880]
_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 0.0166 0.6635 0.3200 1.0
H H1 2 0.0283 0.6410 0.2052 1.0
H H2 2 0.0348 0.4021 0.0992 1.0
H H3 2 0.0579 0.5337 0.3279 1.0
H H4 2 0.1035 0.0658 0.4717 1.0
H H5 2 0.1086 0.1837 0.2684 1.0
H H6 2 0.1204 0.6821 0.4780 1.0
H H7 2 0.1556 0.9951 0.9753 1.0
H H8 2 0.1699 0.8682 0.0845 1.0
H H9 2 0.1794 0.2792 0.8300 1.0
H H10 2 0.2022 0.2669 0.7090 1.0
H H11 2 0.2183 0.9820 0.0861 1.0
H H12 2 0.2244 0.7350 0.9160 1.0
H H13 2 0.2272 0.5934 0.9884 1.0
H H14 2 0.2575 0.8215 0.7032 1.0
H H15 2 0.2588 0.4047 0.1852 1.0
H H16 2 0.2640 0.0223 0.8227 1.0
H H17 2 0.2661 0.3786 0.4480 1.0
H H18 2 0.3038 0.4658 0.8968 1.0
H H19 2 0.3149 0.7854 0.2148 1.0
H H20 2 0.3231 0.2467 0.9623 1.0
H H21 2 0.3382 0.5002 0.1859 1.0
H H22 2 0.3435 0.3973 0.6420 1.0
H H23 2 0.3435 0.4826 0.3621 1.0
H H24 2 0.3443 0.6570 0.9443 1.0
H H25 2 0.3540 0.9997 0.2830 1.0
H H26 2 0.3555 0.8061 0.4318 1.0
H H27 2 0.3593 0.9690 0.6125 1.0
H H28 2 0.3596 0.2047 0.2102 1.0
H H29 2 0.3623 0.1737 0.5415 1.0
H H30 2 0.3751 0.9351 0.8243 1.0
H H31 2 0.3852 0.7653 0.7346 1.0
H H32 2 0.3858 0.0506 0.8455 1.0
H H33 2 0.3928 0.3961 0.1509 1.0
H H34 2 0.4013 0.3646 0.4607 1.0
H H35 2 0.4063 0.5362 0.8108 1.0
H H36 2 0.4623 0.6631 0.3265 1.0
H H37 2 0.4694 0.1245 0.0756 1.0
C C38 2 0.0032 0.6814 0.7249 1.0
C C39 2 0.0067 0.8180 0.4863 1.0
C C40 2 0.0077 0.6059 0.2888 1.0
C C41 2 0.0601 0.1405 0.4402 1.0
C C42 2 0.0627 0.2102 0.3192 1.0
C C43 2 0.0748 0.6413 0.6511 1.0
C C44 2 0.0755 0.7089 0.5291 1.0
C C45 2 0.0856 0.4990 0.8513 1.0
C C46 2 0.1383 0.5203 0.7259 1.0
C C47 2 0.1985 0.3228 0.7457 1.0
C C48 2 0.2057 0.9425 0.0371 1.0
C C49 2 0.2653 0.6588 0.9254 1.0
C C50 2 0.2785 0.5106 0.7211 1.0
C C51 2 0.3109 0.7505 0.7153 1.0
C C52 2 0.3149 0.3828 0.7230 1.0
C C53 2 0.3213 0.6136 0.6040 1.0
C C54 2 0.3223 0.5320 0.8207 1.0
C C55 2 0.3277 0.7353 0.6021 1.0
C C56 2 0.3349 0.4166 0.2012 1.0
C C57 2 0.3369 0.9871 0.8587 1.0
C C58 2 0.3406 0.3962 0.4056 1.0
C C59 2 0.3454 0.8291 0.4941 1.0
C C60 2 0.3515 0.9578 0.4575 1.0
C C61 2 0.3543 0.0342 0.3361 1.0
C C62 2 0.3571 0.0161 0.5311 1.0
C C63 2 0.3575 0.1582 0.2919 1.0
C C64 2 0.3576 0.2159 0.3670 1.0
C C65 2 0.3594 0.1397 0.4884 1.0
C C66 2 0.3877 0.7794 0.1778 1.0
C C67 2 0.3959 0.2404 0.9255 1.0
C C68 2 0.4035 0.8450 0.0548 1.0
C C69 2 0.4107 0.3056 0.8031 1.0
C C70 2 0.4772 0.7064 0.2453 1.0
C C71 2 0.4844 0.1671 0.9943 1.0
N N72 2 0.0072 0.5930 0.8421 1.0
N N73 2 0.1139 0.4251 0.6910 1.0
N N74 2 0.2654 0.6453 0.8157 1.0
N N75 2 0.3153 0.9163 0.9855 1.0
N N76 2 0.3573 0.3398 0.3237 1.0
Cl Cl77 2 0.0084 0.9051 0.3332 1.0
O O78 2 0.1064 0.4073 0.9448 1.0
O O79 2 0.3446 0.5956 0.5160 1.0
]
|
[0.287,0.251,0.269,0.29,0.264,0.174,0.173,0.188,0.339,0.251,0.399,0.23,0.39,0.199,0.442,0.532,0.479,0.366,0.341,0.467,1.0,0.721,0.618,0.598,0.56,0.482,0.429,0.366,0.338,0.321,0.238,0.229,0.226,0.214,0.202,0.195,0.192,0.165,0.164,0.162]
|
COD
|
2231325
|
C18H14N2O
|
data_[H56C72N8O4]
loop_
_atom_type_symbol
_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 [8.2574]
_cell_length_b [18.9610]
_cell_length_c [10.8241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C18N2O]
_chemical_formula_sum '[H56 C72 N8 O4]'
_cell_volume [1387.1571]
_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 0.0753 0.7194 0.9020 1.0
H H1 4 0.0767 0.1118 0.5473 1.0
H H2 4 0.0807 0.6343 0.1260 1.0
H H3 4 0.0823 0.0645 0.8636 1.0
H H4 4 0.2004 0.5414 0.5143 1.0
H H5 4 0.2658 0.5547 0.8590 1.0
H H6 4 0.2719 0.0426 0.6952 1.0
H H7 4 0.2880 0.2313 0.7667 1.0
H H8 4 0.3127 0.7449 0.6480 1.0
H H9 4 0.3778 0.6241 0.7039 1.0
H H10 4 0.4140 0.2376 0.9465 1.0
H H11 4 0.4315 0.1410 0.2231 1.0
H H12 4 0.4624 0.6446 0.0249 1.0
H H13 4 0.4752 0.5468 0.3617 1.0
C C14 4 0.0052 0.1826 0.1930 1.0
C C15 4 0.0331 0.6100 0.3398 1.0
C C16 4 0.0597 0.1222 0.4508 1.0
C C17 4 0.1009 0.7318 0.4239 1.0
C C18 4 0.1206 0.0595 0.4002 1.0
C C19 4 0.1348 0.1089 0.8624 1.0
C C20 4 0.1755 0.5901 0.4901 1.0
C C21 4 0.1921 0.1821 0.4705 1.0
C C22 4 0.1996 0.1638 0.8609 1.0
C C23 4 0.2420 0.7107 0.5704 1.0
C C24 4 0.2460 0.0031 0.5092 1.0
C C25 4 0.2786 0.2316 0.8539 1.0
C C26 4 0.2803 0.6391 0.6037 1.0
C C27 4 0.3062 0.5531 0.9607 1.0
C C28 4 0.3105 0.0047 0.6599 1.0
C C29 4 0.4243 0.6064 0.0597 1.0
C C30 4 0.4313 0.5487 0.2591 1.0
C C31 4 0.4874 0.6044 0.2093 1.0
N N32 4 0.0701 0.0551 0.2635 1.0
N N33 4 0.1567 0.2079 0.3392 1.0
O O34 4 0.3275 0.2048 0.5937 1.0
]
|
[0.245,0.297,0.574,0.385,0.292,0.743,0.497,0.374,0.478,0.685,0.9,0.373,0.152,0.375,0.621,0.306,0.787,0.798,0.455,0.54,1.0,0.387,0.168,0.143,0.11,0.109,0.106,0.1,0.098,0.091,0.085,0.085,0.076,0.067,0.067,0.067,0.066,0.057,0.056,0.051]
|
COD
|
2231968
|
C28H32
|
data_[H64C56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9010]
_cell_length_b [5.0570]
_cell_length_c [18.1590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C7]
_chemical_formula_sum '[H64 C56]'
_cell_volume [1060.9652]
_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 0.0478 0.2220 0.3872 1.0
H H1 4 0.0496 0.5090 0.7724 1.0
H H2 4 0.1025 0.1424 0.2206 1.0
H H3 4 0.1258 0.6235 0.6008 1.0
H H4 4 0.1460 0.6462 0.7540 1.0
H H5 4 0.1832 0.1943 0.8563 1.0
H H6 4 0.2458 0.2188 0.1063 1.0
H H7 4 0.2997 0.1583 0.7909 1.0
H H8 4 0.3180 0.5063 0.6683 1.0
H H9 4 0.3451 0.0480 0.3145 1.0
H H10 4 0.3811 0.2324 0.8837 1.0
H H11 4 0.3840 0.7005 0.9234 1.0
H H12 4 0.4161 0.1288 0.6021 1.0
H H13 4 0.4204 0.0027 0.0286 1.0
H H14 4 0.4290 0.1211 0.6930 1.0
H H15 4 0.4878 0.1486 0.1658 1.0
C C16 4 0.0115 0.5923 0.0326 1.0
C C17 4 0.0637 0.1016 0.4304 1.0
C C18 4 0.1099 0.7439 0.5576 1.0
C C19 4 0.1193 0.0206 0.2658 1.0
C C20 4 0.1609 0.5603 0.9551 1.0
C C21 4 0.1840 0.7463 0.0212 1.0
C C22 4 0.2135 0.1383 0.3452 1.0
C C23 4 0.2383 0.5464 0.9169 1.0
C C24 4 0.2858 0.5860 0.5499 1.0
C C25 4 0.3117 0.0987 0.1211 1.0
C C26 4 0.3194 0.2049 0.3324 1.0
C C27 4 0.3321 0.7094 0.9468 1.0
C C28 4 0.3550 0.6074 0.5116 1.0
C C29 4 0.4210 0.2356 0.6480 1.0
]
|
[0.294,0.254,0.391,0.413,0.34,0.428,0.267,0.608,0.654,0.363,0.394,0.875,0.267,0.963,0.628,0.384,0.708,0.668,0.605,0.454,1.0,0.942,0.388,0.357,0.339,0.277,0.271,0.229,0.217,0.197,0.189,0.181,0.162,0.148,0.127,0.113,0.112,0.111,0.106,0.09]
|
COD
|
2220158
|
C28H21NS
|
data_[H84C112.0S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.6480]
_cell_length_b [12.6654]
_cell_length_c [14.6970]
_cell_angle_alpha [77.4920]
_cell_angle_beta [64.8070]
_cell_angle_gamma [82.9690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C28SN]
_chemical_formula_sum '[H84 C112.0 S4 N4]'
_cell_volume [2078.6141]
_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 0.0023 0.3769 0.0931 1.0
H H1 2 0.0123 0.2371 0.3355 1.0
H H2 2 0.0147 0.5557 0.6434 1.0
H H3 2 0.0178 0.9256 0.5491 1.0
H H4 2 0.0677 0.2087 0.8406 1.0
H H5 2 0.1046 0.2410 0.6091 0.43
H H6 2 0.1095 0.6926 0.1017 1.0
H H7 2 0.1106 0.2228 0.5625 0.57
H H8 2 0.1235 0.1531 0.5384 0.43
H H9 2 0.1254 0.4190 0.7676 1.0
H H10 2 0.1263 0.0909 0.9578 1.0
H H11 2 0.1284 0.8427 0.3390 1.0
H H12 2 0.1329 0.3993 0.4214 1.0
H H13 2 0.1673 0.8264 0.8093 1.0
H H14 2 0.1917 0.1438 0.2468 1.0
H H15 2 0.1954 0.0785 0.0875 1.0
H H16 2 0.1956 0.5100 0.9254 0.64
H H17 2 0.2049 0.9904 0.4518 1.0
H H18 2 0.2060 0.0475 0.7710 0.57
H H19 2 0.2063 0.4590 0.5218 1.0
H H20 2 0.2144 0.4198 0.9229 0.36
H H21 2 0.2259 0.7100 0.9268 1.0
H H22 2 0.2272 0.9702 0.6904 0.57
H H23 2 0.2280 0.0111 0.7528 0.43
H H24 2 0.2502 0.2772 0.3003 1.0
H H25 2 0.2552 0.3920 0.9431 0.64
H H26 2 0.2629 0.6604 0.1989 1.0
H H27 2 0.2743 0.2863 0.7426 1.0
H H28 2 0.2855 0.8772 0.0532 1.0
H H29 2 0.3040 0.6212 0.4630 1.0
H H30 2 0.3317 0.2371 0.5563 0.43
H H31 2 0.3328 0.7217 0.3014 1.0
H H32 2 0.3351 0.2324 0.5174 0.57
H H33 2 0.3374 0.5878 0.0479 0.36
H H34 2 0.3510 0.2066 0.9333 1.0
H H35 2 0.3632 0.8946 0.4773 1.0
H H36 2 0.3691 0.5586 0.0735 0.64
H H37 2 0.3699 0.1360 0.4986 0.43
H H38 2 0.3739 0.1736 0.6069 0.57
H H39 2 0.3758 0.1072 0.5251 0.57
H H40 2 0.3806 0.4652 0.0767 0.36
H H41 2 0.3880 0.1297 0.6011 0.43
H H42 2 0.3960 0.2751 0.0474 1.0
H H43 2 0.4110 0.5960 0.8164 0.64
H H44 2 0.4214 0.5032 0.8024 0.36
H H45 2 0.4223 0.7686 0.9461 1.0
H H46 2 0.4289 0.2590 0.3146 1.0
H H47 2 0.4527 0.8961 0.7231 1.0
H H48 2 0.4643 0.5810 0.8516 0.36
H H49 2 0.4696 0.3328 0.6528 1.0
H H50 2 0.4752 0.4814 0.8344 0.64
H H51 2 0.4845 0.4843 0.4072 1.0
H H52 2 0.4939 0.5814 0.8759 0.64
H H53 2 0.4993 0.4546 0.8647 0.36
C C54 2 0.1148 0.1628 0.6063 0.43
C C55 2 0.1803 0.0440 0.7182 0.43
C C56 2 0.2181 0.1136 0.6278 0.43
C C57 2 0.3371 0.1579 0.5656 0.43
C C58 2 0.0147 0.1010 0.6903 1.0
C C59 2 0.0149 0.8812 0.9137 1.0
C C60 2 0.0196 0.2012 0.9117 1.0
C C61 2 0.0224 0.0417 0.1602 1.0
C C62 2 0.0225 0.5943 0.7675 1.0
C C63 2 0.0285 0.4446 0.2855 1.0
C C64 2 0.0369 0.4043 0.1288 1.0
C C65 2 0.0543 0.1310 0.9817 1.0
C C66 2 0.0549 0.0263 0.7552 1.0
C C67 2 0.0645 0.7893 0.6273 1.0
C C68 2 0.0828 0.8859 0.5577 1.0
C C69 2 0.0851 0.7400 0.0541 1.0
C C70 2 0.1018 0.8929 0.2944 1.0
C C71 2 0.1142 0.1659 0.6152 0.57
C C72 2 0.1195 0.8202 0.8804 1.0
C C73 2 0.1405 0.0339 0.1448 1.0
C C74 2 0.1416 0.4842 0.2369 1.0
C C75 2 0.1485 0.4444 0.0790 1.0
C C76 2 0.1542 0.7506 0.9503 1.0
C C77 2 0.1580 0.7305 0.6432 1.0
C C78 2 0.1742 0.4647 0.3963 1.0
C C79 2 0.1785 0.9623 0.2117 1.0
C C80 2 0.1847 0.0359 0.7165 0.57
C C81 2 0.1907 0.5233 0.2992 1.0
C C82 2 0.1931 0.9253 0.5009 1.0
C C83 2 0.2014 0.4845 0.1318 1.0
C C84 2 0.2047 0.4394 0.7327 1.0
C C85 2 0.2113 0.1334 0.6314 0.57
C C86 2 0.2171 0.5004 0.4565 1.0
C C87 2 0.2296 0.4449 0.9725 0.36
C C88 2 0.2306 0.5491 0.6975 1.0
C C89 2 0.2319 0.4617 0.9676 0.64
C C90 2 0.2506 0.6194 0.2647 1.0
C C91 2 0.2641 0.1348 0.2531 1.0
C C92 2 0.2689 0.7736 0.5887 1.0
C C93 2 0.2755 0.5962 0.4214 1.0
C C94 2 0.2865 0.8686 0.5163 1.0
C C95 2 0.2925 0.6559 0.3255 1.0
C C96 2 0.2934 0.3602 0.7170 1.0
C C97 2 0.2991 0.2145 0.2846 1.0
C C98 2 0.3165 0.5267 0.0573 0.64
C C99 2 0.3226 0.5107 0.0555 0.36
C C100 2 0.3296 0.4872 0.9570 0.36
C C101 2 0.3333 0.0416 0.2304 1.0
C C102 2 0.3346 0.1643 0.5645 0.57
C C103 2 0.3355 0.5131 0.9628 0.64
C C104 2 0.3480 0.5758 0.6481 1.0
C C105 2 0.3587 0.8594 0.0575 1.0
C C106 2 0.3826 0.8981 0.1285 1.0
C C107 2 0.4046 0.2039 0.2936 1.0
C C108 2 0.4092 0.3875 0.6647 1.0
C C109 2 0.4255 0.1908 0.9350 1.0
C C110 2 0.4361 0.4960 0.6296 1.0
C C111 2 0.4377 0.5458 0.8639 0.64
C C112 2 0.4380 0.5083 0.8607 0.36
C C113 2 0.4391 0.0302 0.2420 1.0
C C114 2 0.4405 0.7953 0.9932 1.0
C C115 2 0.4515 0.2306 0.0034 1.0
C C116 2 0.4744 0.1115 0.2716 1.0
C C117 2 0.4927 0.8721 0.1311 1.0
S S118 2 0.3874 0.7122 0.6161 1.0
S S119 2 0.4766 0.0914 0.7738 1.0
N N120 2 0.1405 0.6312 0.7140 1.0
N N121 2 0.2988 0.9594 0.1983 1.0
]
|
[0.232,0.259,0.291,0.226,0.24,0.196,0.281,0.271,0.239,0.187,0.167,0.328,0.238,0.301,0.185,0.27,0.273,0.242,0.243,0.263,1.0,0.965,0.951,0.859,0.659,0.541,0.536,0.516,0.508,0.504,0.469,0.46,0.444,0.443,0.413,0.408,0.394,0.389,0.375,0.368]
|
COD
|
2021157
|
C14H12O4S
|
data_[H96C112S8O32]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [23.7755]
_cell_length_b [8.3718]
_cell_length_c [16.3235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H12C14SO4]
_chemical_formula_sum '[H96 C112 S8 O32]'
_cell_volume [2690.2521]
_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 0.0128 0.3694 0.4387 1.0
H H1 8 0.0257 0.3800 0.1767 1.0
H H2 8 0.0260 0.0046 0.3760 1.0
H H3 8 0.0358 0.2205 0.6423 1.0
H H4 8 0.0418 0.2813 0.3851 1.0
H H5 8 0.1164 0.2795 0.1389 1.0
H H6 8 0.1267 0.5579 0.5034 1.0
H H7 8 0.1315 0.1755 0.9764 1.0
H H8 8 0.1604 0.3709 0.4364 1.0
H H9 8 0.1790 0.0573 0.1582 1.0
H H10 8 0.1980 0.4500 0.3397 1.0
H H11 8 0.2001 0.0089 0.3576 1.0
C C12 8 0.0011 0.3124 0.3801 1.0
C C13 8 0.0155 0.0150 0.1312 1.0
C C14 8 0.0392 0.1659 0.1309 1.0
C C15 8 0.0522 0.1197 0.6421 1.0
C C16 8 0.1003 0.1789 0.1402 1.0
C C17 8 0.1135 0.1028 0.6526 1.0
C C18 8 0.1377 0.0468 0.1514 1.0
C C19 8 0.1423 0.4095 0.9650 1.0
C C20 8 0.1453 0.2502 0.9489 1.0
C C21 8 0.1622 0.4790 0.4248 1.0
C C22 8 0.1686 0.1982 0.8923 1.0
C C23 8 0.1741 0.0251 0.8806 1.0
C C24 8 0.1848 0.4744 0.8675 1.0
C C25 8 0.1877 0.3139 0.8516 1.0
S S26 8 0.1651 0.2689 0.6785 1.0
O O27 8 0.1251 0.4100 0.6487 1.0
O O28 8 0.1465 0.0732 0.3995 1.0
O O29 8 0.2104 0.2422 0.6499 1.0
O O30 8 0.2140 0.2657 0.7970 1.0
]
|
[0.293,0.819,0.434,0.36,0.439,0.512,0.346,0.524,0.721,0.579,0.808,0.386,0.444,0.383,0.788,0.67,0.785,0.256,0.623,0.63,1.0,0.578,0.571,0.37,0.363,0.318,0.272,0.253,0.198,0.197,0.177,0.154,0.152,0.149,0.141,0.135,0.121,0.118,0.095,0.091]
|
COD
|
2239686
|
C10H14Cr2N4O7
|
data_[Cr16H112C80N32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8505]
_cell_length_b [16.2486]
_cell_length_c [15.2586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2H14C10N4O7]
_chemical_formula_sum '[Cr16 H112 C80 N32 O56]'
_cell_volume [3005.6496]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1312 0.7490 0.6665 1.0
Cr Cr1 4 0.1406 0.2433 0.1472 1.0
Cr Cr2 4 0.3098 0.2409 0.3760 1.0
Cr Cr3 4 0.3688 0.7452 0.3636 1.0
H H4 4 0.0612 0.1088 0.9451 1.0
H H5 4 0.0696 0.1058 0.4693 1.0
H H6 4 0.0821 0.5281 0.4848 1.0
H H7 4 0.0888 0.1502 0.3403 1.0
H H8 4 0.0933 0.1532 0.8232 1.0
H H9 4 0.1068 0.5284 0.0174 1.0
H H10 4 0.1277 0.6627 0.4495 1.0
H H11 4 0.1399 0.0708 0.2510 1.0
H H12 4 0.1426 0.0720 0.7336 1.0
H H13 4 0.1602 0.6763 0.3707 1.0
H H14 4 0.1683 0.5652 0.2693 1.0
H H15 4 0.1712 0.6594 0.9913 1.0
H H16 4 0.1804 0.5642 0.7935 1.0
H H17 4 0.1983 0.6726 0.9091 1.0
H H18 4 0.3009 0.0753 0.2144 1.0
H H19 4 0.3242 0.1531 0.1060 1.0
H H20 4 0.3267 0.0881 0.7338 1.0
H H21 4 0.3332 0.5628 0.7203 1.0
H H22 4 0.3460 0.1532 0.6153 1.0
H H23 4 0.3633 0.5497 0.2573 1.0
H H24 4 0.3806 0.1052 0.0014 1.0
H H25 4 0.3931 0.6760 0.6562 1.0
H H26 4 0.4039 0.0941 0.5168 1.0
H H27 4 0.4153 0.5320 0.5014 1.0
H H28 4 0.4241 0.6648 0.5761 1.0
H H29 4 0.4295 0.6705 0.2085 1.0
H H30 4 0.4446 0.5433 0.0360 1.0
H H31 4 0.4593 0.6673 0.1269 1.0
C C32 4 0.0827 0.0727 0.9104 1.0
C C33 4 0.0925 0.0705 0.4350 1.0
C C34 4 0.0952 0.5088 0.4342 1.0
C C35 4 0.1151 0.5092 0.9639 1.0
C C36 4 0.1282 0.5641 0.3822 1.0
C C37 4 0.1316 0.0507 0.7846 1.0
C C38 4 0.1345 0.0497 0.3051 1.0
C C39 4 0.1463 0.5310 0.3053 1.0
C C40 4 0.1512 0.5632 0.9130 1.0
C C41 4 0.1588 0.5306 0.8303 1.0
C C42 4 0.3240 0.0524 0.1718 1.0
C C43 4 0.3435 0.5298 0.6757 1.0
C C44 4 0.3502 0.0603 0.6943 1.0
C C45 4 0.3714 0.0703 0.0451 1.0
C C46 4 0.3728 0.5216 0.2089 1.0
C C47 4 0.3796 0.5652 0.6118 1.0
C C48 4 0.3924 0.5113 0.5453 1.0
C C49 4 0.3965 0.0640 0.5651 1.0
C C50 4 0.4106 0.5638 0.1503 1.0
C C51 4 0.4210 0.5177 0.0767 1.0
N N52 4 0.1011 0.1015 0.8370 1.0
N N53 4 0.1028 0.0993 0.3570 1.0
N N54 4 0.1401 0.6437 0.4032 1.0
N N55 4 0.1765 0.6408 0.9411 1.0
N N56 4 0.3374 0.1013 0.1074 1.0
N N57 4 0.3615 0.1016 0.6236 1.0
N N58 4 0.4015 0.6445 0.6151 1.0
N N59 4 0.4361 0.6432 0.1635 1.0
O O60 4 0.0074 0.7493 0.1523 1.0
O O61 4 0.0565 0.1831 0.5882 1.0
O O62 4 0.0864 0.1546 0.1024 1.0
O O63 4 0.1467 0.6716 0.6084 1.0
O O64 4 0.1594 0.6655 0.1294 1.0
O O65 4 0.1696 0.2486 0.2757 1.0
O O66 4 0.2215 0.7382 0.7994 1.0
O O67 4 0.2556 0.2464 0.6445 1.0
O O68 4 0.3046 0.2427 0.4797 1.0
O O69 4 0.3618 0.1547 0.3655 1.0
O O70 4 0.3799 0.1811 0.8720 1.0
O O71 4 0.3906 0.6487 0.3898 1.0
O O72 4 0.4164 0.7010 0.9641 1.0
O O73 4 0.4202 0.7273 0.7927 1.0
]
|
[0.783,0.401,0.295,0.45,0.358,0.285,0.403,0.973,0.403,0.658,0.378,0.459,0.611,0.586,0.401,0.58,0.477,0.72,0.598,0.831,1.0,1.0,0.791,0.78,0.76,0.698,0.579,0.578,0.557,0.547,0.546,0.5,0.489,0.399,0.36,0.345,0.327,0.323,0.321,0.32]
|
COD
|
2225778
|
C12H11NO3S
|
data_[H44C48S4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1072]
_cell_length_b [9.3948]
_cell_length_c [24.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H11C12SNO3]
_chemical_formula_sum '[H44 C48 S4 N4 O12]'
_cell_volume [1155.8796]
_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 0.0353 0.6759 0.2563 1.0
H H1 4 0.0416 0.5775 0.4190 1.0
H H2 4 0.1107 0.9555 0.6437 1.0
H H3 4 0.1380 0.9049 0.4398 1.0
H H4 4 0.1687 0.9087 0.2689 1.0
H H5 4 0.1871 0.6039 0.8126 1.0
H H6 4 0.2018 0.6009 0.9548 1.0
H H7 4 0.2166 0.8233 0.5289 1.0
H H8 4 0.2197 0.4697 0.6630 1.0
H H9 4 0.2258 0.3169 0.5442 1.0
H H10 4 0.2308 0.7217 0.6285 1.0
C C11 4 0.0121 0.5451 0.4549 1.0
C C12 4 0.0186 0.8820 0.6606 1.0
C C13 4 0.0380 0.1339 0.8216 1.0
C C14 4 0.0766 0.9475 0.9397 1.0
C C15 4 0.0921 0.7424 0.6522 1.0
C C16 4 0.1218 0.3889 0.5295 1.0
C C17 4 0.1650 0.4383 0.4763 1.0
C C18 4 0.1769 0.6962 0.2793 1.0
C C19 4 0.1818 0.1037 0.0142 1.0
C C20 4 0.1923 0.4119 0.8055 1.0
C C21 4 0.2288 0.0552 0.9610 1.0
C C22 4 0.2442 0.1647 0.7871 1.0
S S23 4 0.1326 0.8877 0.8711 1.0
N N24 4 0.0374 0.4871 0.6705 1.0
O O25 4 0.0233 0.7481 0.8665 1.0
O O26 4 0.0966 0.0892 0.3592 1.0
O O27 4 0.2175 0.4532 0.2966 1.0
]
|
[0.21,0.282,0.197,0.23,0.21,0.501,0.243,0.223,0.223,0.425,0.268,0.312,0.312,0.43,0.354,0.354,0.214,0.306,0.275,0.301,1.0,0.963,0.877,0.76,0.597,0.584,0.573,0.552,0.552,0.55,0.532,0.509,0.505,0.483,0.442,0.44,0.393,0.378,0.365,0.36]
|
COD
|
2207728
|
C13H10ClNO3
|
data_[H40C52N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4740]
_cell_length_b [24.1850]
_cell_length_c [10.0312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13NClO3]
_chemical_formula_sum '[H40 C52 N4 Cl4 O12]'
_cell_volume [1214.5629]
_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 0.0033 0.7481 0.3224 1.0
H H1 4 0.0451 0.5590 0.4652 1.0
H H2 4 0.0693 0.6538 0.4389 1.0
H H3 4 0.0838 0.0869 0.5349 1.0
H H4 4 0.1607 0.0766 0.4025 1.0
H H5 4 0.2439 0.7414 0.4743 1.0
H H6 4 0.2633 0.5006 0.3698 1.0
H H7 4 0.2773 0.0384 0.5403 1.0
H H8 4 0.4569 0.1294 0.2735 1.0
H H9 4 0.4799 0.0352 0.2448 1.0
C C10 4 0.1310 0.6474 0.7931 1.0
C C11 4 0.1442 0.5734 0.4167 1.0
C C12 4 0.1588 0.6301 0.4009 1.0
C C13 4 0.1956 0.7485 0.8731 1.0
C C14 4 0.2239 0.0754 0.5067 1.0
C C15 4 0.2729 0.6903 0.8660 1.0
C C16 4 0.2763 0.5386 0.3606 1.0
C C17 4 0.2979 0.5961 0.8307 1.0
C C18 4 0.3074 0.6516 0.3283 1.0
C C19 4 0.3285 0.7117 0.3063 1.0
C C20 4 0.4279 0.5592 0.2909 1.0
C C21 4 0.4421 0.6154 0.2744 1.0
C C22 4 0.4500 0.1690 0.5476 1.0
N N23 4 0.4533 0.1127 0.5717 1.0
Cl Cl24 4 0.1935 0.1448 0.8280 1.0
O O25 4 0.2313 0.5498 0.7877 1.0
O O26 4 0.2549 0.1950 0.4713 1.0
O O27 4 0.4495 0.7292 0.2373 1.0
]
|
[0.377,0.274,0.273,0.081,0.557,0.358,0.134,0.841,0.734,0.475,0.213,0.504,0.404,0.451,0.347,0.57,0.162,0.186,0.564,0.798,1.0,0.845,0.76,0.729,0.72,0.712,0.584,0.542,0.511,0.472,0.46,0.45,0.446,0.432,0.416,0.413,0.408,0.36,0.332,0.322]
|
COD
|
2207000
|
C23H26Cl2N5O5P
|
data_[P2H52C46N10Cl4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1968]
_cell_length_b [10.2180]
_cell_length_c [16.5810]
_cell_angle_alpha [86.4470]
_cell_angle_beta [85.6680]
_cell_angle_gamma [70.0830]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH26C23N5Cl2O5]
_chemical_formula_sum '[P2 H52 C46 N10 Cl4 O10]'
_cell_volume [1300.9722]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0504 0.3006 0.8376 1.0
H H1 2 0.0057 0.3096 0.1438 1.0
H H2 2 0.0165 0.3496 0.2784 1.0
H H3 2 0.0530 0.5588 0.3816 1.0
H H4 2 0.0792 0.1229 0.0398 1.0
H H5 2 0.0900 0.9372 0.6765 1.0
H H6 2 0.0995 0.8445 0.2645 1.0
H H7 2 0.1161 0.4992 0.0430 1.0
H H8 2 0.1302 0.0097 0.5950 1.0
H H9 2 0.1492 0.0009 0.8031 1.0
H H10 2 0.1782 0.4748 0.5027 1.0
H H11 2 0.2282 0.8781 0.3815 1.0
H H12 2 0.2396 0.1727 0.0234 1.0
H H13 2 0.2413 0.2076 0.5967 1.0
H H14 2 0.2491 0.4889 0.9751 1.0
H H15 2 0.2697 0.2618 0.6791 1.0
H H16 2 0.2830 0.9166 0.6468 1.0
H H17 2 0.3392 0.9905 0.7734 1.0
H H18 2 0.3513 0.7956 0.5034 1.0
H H19 2 0.3560 0.9640 0.9836 1.0
H H20 2 0.3641 0.4541 0.1777 1.0
H H21 2 0.3876 0.9499 0.1720 1.0
H H22 2 0.3947 0.1175 0.6489 1.0
H H23 2 0.3954 0.4215 0.7856 1.0
H H24 2 0.4176 0.6131 0.2563 1.0
H H25 2 0.4411 0.6537 0.1645 1.0
H H26 2 0.4703 0.6214 0.7732 1.0
C C27 2 0.0316 0.7929 0.2944 1.0
C C28 2 0.0862 0.2448 0.1756 1.0
C C29 2 0.0916 0.2690 0.2552 1.0
C C30 2 0.1107 0.6082 0.4064 1.0
C C31 2 0.1202 0.7304 0.3702 1.0
C C32 2 0.1582 0.1089 0.6949 1.0
C C33 2 0.1661 0.9812 0.6490 1.0
C C34 2 0.1855 0.5576 0.4789 1.0
C C35 2 0.1906 0.6589 0.0316 1.0
C C36 2 0.1983 0.1043 0.0533 1.0
C C37 2 0.1990 0.1253 0.1421 1.0
C C38 2 0.2125 0.1693 0.2999 1.0
C C39 2 0.2148 0.7981 0.4066 1.0
C C40 2 0.2201 0.0534 0.7787 1.0
C C41 2 0.2380 0.8602 0.0397 1.0
C C42 2 0.2703 0.6301 0.5154 1.0
C C43 2 0.2770 0.1806 0.6508 1.0
C C44 2 0.2881 0.7361 0.9951 1.0
C C45 2 0.2893 0.7489 0.4793 1.0
C C46 2 0.3122 0.0322 0.1933 1.0
C C47 2 0.4009 0.7086 0.9228 1.0
C C48 2 0.4827 0.4486 0.1846 1.0
C C49 2 0.4869 0.5855 0.2069 1.0
N N50 2 0.0909 0.7350 0.0936 1.0
N N51 2 0.1212 0.8629 0.0991 1.0
N N52 2 0.1845 0.5341 0.0145 1.0
N N53 2 0.3021 0.9675 0.0260 1.0
N N54 2 0.3205 0.0525 0.2713 1.0
Cl Cl55 2 0.2246 0.1938 0.4021 1.0
Cl Cl56 2 0.3574 0.5698 0.6085 1.0
O O57 2 0.0350 0.6766 0.2453 1.0
O O58 2 0.0861 0.4218 0.8620 1.0
O O59 2 0.2109 0.1653 0.8322 1.0
O O60 2 0.4131 0.5878 0.8905 1.0
O O61 2 0.4757 0.7850 0.8925 1.0
]
|
[0.202,0.305,0.222,0.242,0.279,0.197,0.243,0.254,0.259,0.29,0.378,0.302,0.332,0.284,0.32,0.388,0.563,0.267,0.493,0.386,1.0,0.718,0.692,0.542,0.419,0.378,0.344,0.318,0.302,0.277,0.255,0.22,0.215,0.207,0.196,0.192,0.19,0.175,0.171,0.148]
|
COD
|
2312711
|
C26H50I6N2O4S4
|
data_[H100C52S8I12N4O8]
loop_
_atom_type_symbol
_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
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 [9.7562]
_cell_length_b [13.3158]
_cell_length_c [18.6498]
_cell_angle_alpha [72.0550]
_cell_angle_beta [86.4240]
_cell_angle_gamma [73.1470]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C13S2I3NO2]
_chemical_formula_sum '[H100 C52 S8 I12 N4 O8]'
_cell_volume [2205.0008]
_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 0.0025 0.8902 0.2381 1.0
H H1 2 0.0199 0.8203 0.7441 1.0
H H2 2 0.0319 0.2635 0.1857 1.0
H H3 2 0.0391 0.8190 0.4377 1.0
H H4 2 0.0529 0.2039 0.7021 1.0
H H5 2 0.0551 0.1389 0.1871 1.0
H H6 2 0.0612 0.7041 0.4216 1.0
H H7 2 0.0649 0.7763 0.9388 1.0
H H8 2 0.0801 0.0863 0.6893 1.0
H H9 2 0.0982 0.8498 0.0651 0.436
H H10 2 0.1026 0.6343 0.3196 1.0
H H11 2 0.1029 0.6547 0.9314 1.0
H H12 2 0.1042 0.8053 0.1020 0.564
H H13 2 0.1075 0.9678 0.3482 1.0
H H14 2 0.1183 0.6239 0.7701 1.0
H H15 2 0.1266 0.9248 0.8374 1.0
H H16 2 0.1577 0.0063 0.9772 0.564
H H17 2 0.1897 0.2744 0.0397 1.0
H H18 2 0.1916 0.3161 0.5716 1.0
H H19 2 0.1957 0.7691 0.1376 0.436
H H20 2 0.1958 0.7342 0.4450 1.0
H H21 2 0.1993 0.9489 0.2769 1.0
H H22 2 0.2192 0.8957 0.7689 1.0
H H23 2 0.2279 0.7015 0.9472 1.0
H H24 2 0.2399 0.7257 0.6285 1.0
H H25 2 0.2408 0.7866 0.0504 0.564
H H26 2 0.2563 0.4414 0.9451 1.0
H H27 2 0.2585 0.7960 0.1326 0.564
H H28 2 0.2585 0.4796 0.4694 1.0
H H29 2 0.2618 0.7870 0.0555 0.436
H H30 2 0.2647 0.4998 0.2768 1.0
H H31 2 0.2689 0.8898 0.3602 1.0
H H32 2 0.2742 0.0603 0.9938 0.564
H H33 2 0.2752 0.0489 0.4937 1.0
H H34 2 0.2825 0.2905 0.1009 1.0
H H35 2 0.2896 0.8502 0.8521 1.0
H H36 2 0.2914 0.4873 0.7339 1.0
H H37 2 0.2932 0.2390 0.5270 1.0
H H38 2 0.3054 0.1705 0.0928 1.0
H H39 2 0.3091 0.2059 0.6168 1.0
H H40 2 0.3248 0.9431 0.9790 0.564
H H41 2 0.3470 0.0567 0.0079 0.436
H H42 2 0.3508 0.4455 0.0107 1.0
H H43 2 0.3547 0.7463 0.5646 1.0
H H44 2 0.3597 0.3909 0.4331 1.0
H H45 2 0.3617 0.7785 0.6399 1.0
H H46 2 0.3699 0.9351 0.4821 1.0
H H47 2 0.3867 0.9617 0.5586 1.0
H H48 2 0.3873 0.8122 0.2794 1.0
H H49 2 0.3890 0.9381 0.9952 0.436
H H50 2 0.3936 0.4266 0.1909 1.0
H H51 2 0.4010 0.9477 0.0779 0.436
H H52 2 0.4170 0.4483 0.9296 1.0
H H53 2 0.4201 0.4813 0.4500 1.0
H H54 2 0.4351 0.7094 0.8465 1.0
H H55 2 0.4501 0.3237 0.7627 1.0
C C56 2 0.0089 0.7988 0.7988 1.0
C C57 2 0.0130 0.1422 0.7083 1.0
C C58 2 0.1038 0.7640 0.4170 1.0
C C59 2 0.1356 0.7206 0.9210 1.0
C C60 2 0.1803 0.9144 0.3296 1.0
C C61 2 0.1941 0.6423 0.3034 1.0
C C62 2 0.1951 0.8226 0.0878 1.0
C C63 2 0.2012 0.8681 0.8227 1.0
C C64 2 0.2173 0.6137 0.7781 1.0
C C65 2 0.2325 0.7338 0.3045 1.0
C C66 2 0.2510 0.9910 0.0014 0.564
C C67 2 0.2611 0.6793 0.8112 1.0
C C68 2 0.2837 0.2493 0.0654 1.0
C C69 2 0.2881 0.2675 0.5700 1.0
C C70 2 0.2910 0.5625 0.2782 1.0
C C71 2 0.2976 0.7748 0.6030 1.0
C C72 2 0.3190 0.9703 0.5189 1.0
C C73 2 0.3207 0.5327 0.7568 1.0
C C74 2 0.3460 0.9799 0.0300 0.436
C C75 2 0.3531 0.4182 0.9673 1.0
C C76 2 0.3568 0.4339 0.4677 1.0
C C77 2 0.3632 0.7479 0.2796 1.0
C C78 2 0.4060 0.6643 0.8233 1.0
C C79 2 0.4259 0.5721 0.2550 1.0
C C80 2 0.4595 0.6669 0.2548 1.0
C C81 2 0.4661 0.5161 0.7680 1.0
C C82 2 0.4926 0.4167 0.1987 1.0
S S83 2 0.1603 0.9749 0.0468 0.564
S S84 2 0.1837 0.9077 0.5596 1.0
S S85 2 0.2445 0.9264 0.0967 0.436
S S86 2 0.4153 0.3425 0.5602 1.0
S S87 2 0.4172 0.2716 0.9975 1.0
I I88 2 0.0312 0.5669 0.6013 1.0
I I89 2 0.0573 0.5386 0.1135 1.0
I I90 2 0.1500 0.2811 0.8422 1.0
I I91 2 0.1898 0.2678 0.3451 1.0
I I92 2 0.3532 0.1003 0.8021 1.0
I I93 2 0.4019 0.1095 0.2893 1.0
N N94 2 0.1273 0.8171 0.3351 1.0
N N95 2 0.1525 0.7659 0.8374 1.0
O O96 2 0.1143 0.0072 0.1198 1.0
O O97 2 0.1240 0.9541 0.6228 1.0
O O98 2 0.4436 0.7340 0.4485 1.0
O O99 2 0.4450 0.7578 0.9592 1.0
]
|
[0.249,0.224,0.233,0.368,0.418,0.34,0.321,0.318,0.391,0.335,0.501,0.289,0.362,0.456,0.342,0.4,0.359,0.453,0.605,0.302,1.0,0.971,0.766,0.382,0.38,0.342,0.316,0.306,0.304,0.288,0.286,0.279,0.274,0.264,0.263,0.256,0.254,0.234,0.234,0.216]
|
COD
|
2100270
|
C4H8N2O5
|
data_[H32C16N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0970]
_cell_length_b [12.7152]
_cell_length_c [10.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4N2O5]
_chemical_formula_sum '[H32 C16 N8 O20]'
_cell_volume [685.0511]
_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 0.7355 0.7708 1.0
H H1 4 0.0320 0.1452 0.8010 1.0
H H2 4 0.0646 0.5703 0.3286 1.0
H H3 4 0.0783 0.0842 0.3213 1.0
H H4 4 0.2413 0.6290 0.9823 1.0
H H5 4 0.2476 0.2237 0.1157 1.0
H H6 4 0.4637 0.5633 0.6887 1.0
H H7 4 0.4848 0.7210 0.3775 1.0
C C8 4 0.3669 0.0746 0.1097 1.0
C C9 4 0.3670 0.5149 0.1285 1.0
C C10 4 0.4158 0.1871 0.1618 1.0
C C11 4 0.4414 0.7038 0.1696 1.0
N N12 4 0.3357 0.6172 0.0796 1.0
N N13 4 0.4853 0.5017 0.7172 1.0
O O14 4 0.0144 0.1136 0.2392 1.0
O O15 4 0.0696 0.6732 0.7816 1.0
O O16 4 0.2306 0.0516 0.9758 1.0
O O17 4 0.2719 0.0586 0.5410 1.0
O O18 4 0.4146 0.7098 0.6119 1.0
]
|
[0.326,0.326,0.326,0.284,0.284,0.284,0.676,0.676,0.676,0.676,0.284,0.479,0.284,0.179,0.499,0.521,0.179,0.179,0.722,0.722,1.0,0.982,0.965,0.406,0.393,0.235,0.19,0.186,0.181,0.178,0.172,0.169,0.168,0.145,0.115,0.108,0.096,0.095,0.094,0.092]
|
COD
|
2241220
|
C12H10Br3N3O2
|
data_[H20C24Br6N6O4]
loop_
_atom_type_symbol
_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 [P-1]
_cell_length_a [7.5069]
_cell_length_b [9.7435]
_cell_length_c [10.7820]
_cell_angle_alpha [88.4900]
_cell_angle_beta [73.7980]
_cell_angle_gamma [71.9810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H10C12Br3N3O2]
_chemical_formula_sum '[H20 C24 Br6 N6 O4]'
_cell_volume [718.6144]
_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 0.0617 0.5998 0.3495 1.0
H H1 2 0.0644 0.6953 0.5393 1.0
H H2 2 0.2041 0.8791 0.5342 1.0
H H3 2 0.2190 0.9269 0.9472 1.0
H H4 2 0.2351 0.7313 0.8121 1.0
H H5 2 0.2805 0.9898 0.3414 1.0
H H6 2 0.3064 0.2371 0.0109 1.0
H H7 2 0.3066 0.2597 0.8737 1.0
H H8 2 0.3415 0.2338 0.5459 1.0
H H9 2 0.4550 0.1520 0.4120 1.0
C C10 2 0.1146 0.7316 0.4612 1.0
C C11 2 0.1158 0.6740 0.3479 1.0
C C12 2 0.1893 0.8452 0.4590 1.0
C C13 2 0.2134 0.6506 0.1102 1.0
C C14 2 0.2241 0.7334 0.0019 1.0
C C15 2 0.2364 0.8482 0.2307 1.0
C C16 2 0.2379 0.6744 0.8825 1.0
C C17 2 0.2384 0.5009 0.0921 1.0
C C18 2 0.2417 0.9077 0.3430 1.0
C C19 2 0.2558 0.5314 0.8704 1.0
C C20 2 0.2565 0.9308 0.1142 1.0
C C21 2 0.2586 0.4390 0.9712 1.0
Br Br22 2 0.2608 0.0361 0.7336 1.0
Br Br23 2 0.2756 0.3679 0.2226 1.0
Br Br24 2 0.3001 0.4508 0.7005 1.0
N N25 2 0.1941 0.7217 0.2309 1.0
N N26 2 0.2314 0.8738 0.0112 1.0
N N27 2 0.2950 0.2940 0.9492 1.0
O O28 2 0.2841 0.0476 0.1172 1.0
O O29 2 0.3545 0.2190 0.4635 1.0
]
|
[0.289,0.298,0.277,0.55,0.425,0.372,0.301,0.411,0.387,0.413,0.318,0.504,0.275,0.348,0.291,0.353,0.226,0.582,0.294,0.703,1.0,0.24,0.236,0.211,0.204,0.199,0.198,0.194,0.189,0.189,0.181,0.171,0.162,0.157,0.156,0.152,0.151,0.147,0.145,0.143]
|
COD
|
2213577
|
C25H39NO
|
data_[H156C100N4O4]
loop_
_atom_type_symbol
_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 [7.1102]
_cell_length_b [11.0540]
_cell_length_c [27.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H39C25NO]
_chemical_formula_sum '[H156 C100 N4 O4]'
_cell_volume [2145.2033]
_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 0.0063 0.8534 0.2891 1.0
H H1 4 0.0070 0.5741 0.1057 1.0
H H2 4 0.0097 0.1580 0.9510 1.0
H H3 4 0.0129 0.8869 0.5248 1.0
H H4 4 0.0294 0.2162 0.2287 1.0
H H5 4 0.0371 0.8458 0.9808 1.0
H H6 4 0.0440 0.0579 0.4741 1.0
H H7 4 0.0587 0.1971 0.6693 1.0
H H8 4 0.0654 0.5945 0.3388 1.0
H H9 4 0.0690 0.8271 0.6222 1.0
H H10 4 0.0735 0.0006 0.5577 1.0
H H11 4 0.0759 0.0296 0.9301 1.0
H H12 4 0.0760 0.2612 0.1246 1.0
H H13 4 0.0795 0.1738 0.8540 1.0
H H14 4 0.0901 0.9674 0.6343 1.0
H H15 4 0.0936 0.3474 0.4715 1.0
H H16 4 0.0946 0.0680 0.0824 1.0
H H17 4 0.0993 0.6324 0.9923 1.0
H H18 4 0.1046 0.9318 0.7131 1.0
H H19 4 0.1106 0.9081 0.0302 1.0
H H20 4 0.1108 0.7901 0.4061 1.0
H H21 4 0.1135 0.1105 0.8020 1.0
H H22 4 0.1197 0.7912 0.6999 1.0
H H23 4 0.1246 0.1817 0.0468 1.0
H H24 4 0.1299 0.4285 0.3873 1.0
H H25 4 0.1354 0.5490 0.2508 1.0
H H26 4 0.1429 0.6089 0.8883 1.0
H H27 4 0.1511 0.6379 0.1425 1.0
H H28 4 0.1582 0.4945 0.1347 1.0
H H29 4 0.1589 0.8560 0.8456 1.0
H H30 4 0.1604 0.5019 0.7372 1.0
H H31 4 0.1772 0.0862 0.9772 1.0
H H32 4 0.1796 0.8752 0.7877 1.0
H H33 4 0.1847 0.6743 0.4783 1.0
H H34 4 0.1956 0.4281 0.0509 1.0
H H35 4 0.2346 0.9047 0.3448 1.0
H H36 4 0.2370 0.3300 0.5684 1.0
H H37 4 0.2377 0.2442 0.3129 1.0
H H38 4 0.2398 0.5164 0.7918 1.0
C C39 4 0.0001 0.3929 0.4903 1.0
C C40 4 0.0143 0.8944 0.6414 1.0
C C41 4 0.0234 0.2526 0.6942 1.0
C C42 4 0.0288 0.4665 0.9627 1.0
C C43 4 0.0321 0.1394 0.0678 1.0
C C44 4 0.0344 0.7243 0.3916 1.0
C C45 4 0.0392 0.8638 0.6968 1.0
C C46 4 0.0572 0.0778 0.9598 1.0
C C47 4 0.0675 0.7792 0.2764 1.0
C C48 4 0.0700 0.5509 0.0053 1.0
C C49 4 0.0854 0.5144 0.5069 1.0
C C50 4 0.1343 0.5987 0.4631 1.0
C C51 4 0.1354 0.5724 0.1187 1.0
C C52 4 0.1447 0.2631 0.7311 1.0
C C53 4 0.1483 0.3405 0.7770 1.0
C C54 4 0.1516 0.6556 0.3538 1.0
C C55 4 0.1601 0.8153 0.8137 1.0
C C56 4 0.1742 0.8049 0.2296 1.0
C C57 4 0.1747 0.1507 0.8297 1.0
C C58 4 0.1868 0.4169 0.8777 1.0
C C59 4 0.2039 0.4509 0.9320 1.0
C C60 4 0.2219 0.7348 0.3115 1.0
C C61 4 0.2336 0.5081 0.0370 1.0
C C62 4 0.2363 0.4638 0.7629 1.0
C C63 4 0.2388 0.5450 0.8928 1.0
N N64 4 0.2315 0.4117 0.5789 1.0
O O65 4 0.1216 0.8705 0.1965 1.0
]
|
[0.192,0.164,0.168,0.303,0.311,0.182,0.488,0.237,0.209,0.399,0.18,0.427,0.335,0.156,0.499,0.513,0.863,0.526,0.355,0.289,1.0,0.492,0.377,0.234,0.2,0.194,0.169,0.162,0.151,0.135,0.132,0.123,0.12,0.119,0.112,0.109,0.109,0.102,0.102,0.099]
|
COD
|
2012745
|
C24H36Cd2Hg2N12O4S8
|
data_[Cd8Hg8H144C96S32N48O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8290]
_cell_length_b [16.1465]
_cell_length_c [19.2820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdHgH18C12S4(N3O)2]
_chemical_formula_sum '[Cd8 Hg8 H144 C96 S32 N48 O16]'
_cell_volume [4615.6795]
_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
[
Cd Cd0 4 0.2294 0.6254 0.5649 1.0
Cd Cd1 4 0.2709 0.1315 0.5606 1.0
Hg Hg2 4 0.1203 0.6212 0.8461 1.0
Hg Hg3 4 0.3693 0.1223 0.8464 1.0
H H4 4 0.0050 0.7264 0.4351 1.0
H H5 4 0.0075 0.2483 0.8849 1.0
H H6 4 0.0228 0.6794 0.5052 1.0
H H7 4 0.0392 0.5815 0.3198 1.0
H H8 4 0.0430 0.0347 0.1487 1.0
H H9 4 0.0464 0.1645 0.4051 1.0
H H10 4 0.0485 0.1947 0.3279 1.0
H H11 4 0.0497 0.1298 0.1644 1.0
H H12 4 0.0545 0.5634 0.2100 1.0
H H13 4 0.0548 0.5349 0.1323 1.0
H H14 4 0.0713 0.1721 0.0331 1.0
H H15 4 0.0803 0.0720 0.9422 1.0
H H16 4 0.0816 0.0251 0.8710 1.0
H H17 4 0.1459 0.5561 0.1711 1.0
H H18 4 0.1696 0.0308 0.9173 1.0
H H19 4 0.2284 0.2023 0.1352 1.0
H H20 4 0.2389 0.6141 0.1041 1.0
H H21 4 0.2478 0.6423 0.1817 1.0
H H22 4 0.2671 0.1142 0.1191 1.0
H H23 4 0.2763 0.1508 0.1942 1.0
H H24 4 0.2829 0.6998 0.1226 1.0
H H25 4 0.3355 0.5952 0.9466 1.0
H H26 4 0.3501 0.5712 0.0248 1.0
H H27 4 0.3734 0.0602 0.1766 1.0
H H28 4 0.4139 0.1311 0.3375 1.0
H H29 4 0.4167 0.5322 0.8090 1.0
H H30 4 0.4315 0.1543 0.4156 1.0
H H31 4 0.4319 0.6012 0.9813 1.0
H H32 4 0.4345 0.6983 0.3421 1.0
H H33 4 0.4351 0.5898 0.8732 1.0
H H34 4 0.4487 0.6636 0.4175 1.0
H H35 4 0.4567 0.0357 0.1323 1.0
H H36 4 0.4714 0.0700 0.2078 1.0
H H37 4 0.4850 0.7482 0.8986 1.0
H H38 4 0.4859 0.0384 0.6582 1.0
H H39 4 0.4886 0.6243 0.1300 1.0
C C40 4 0.0074 0.1769 0.0393 1.0
C C41 4 0.0103 0.0860 0.1491 1.0
C C42 4 0.0147 0.1955 0.3698 1.0
C C43 4 0.0797 0.5540 0.4540 1.0
C C44 4 0.0832 0.5703 0.1662 1.0
C C45 4 0.0906 0.1570 0.6683 1.0
C C46 4 0.1051 0.0258 0.9178 0.67
C C47 4 0.1060 0.5100 0.3880 0.33
C C48 4 0.1365 0.5209 0.9884 1.0
C C49 4 0.1453 0.7016 0.1291 1.0
C C50 4 0.2011 0.5279 0.7211 1.0
C C51 4 0.2371 0.6607 0.1349 1.0
C C52 4 0.2373 0.7263 0.4093 1.0
C C53 4 0.2375 0.2453 0.4150 1.0
C C54 4 0.2762 0.1639 0.1456 1.0
C C55 4 0.3104 0.0239 0.7100 1.0
C C56 4 0.3597 0.0282 0.9910 1.0
C C57 4 0.3658 0.2024 0.1274 1.0
C C58 4 0.3765 0.5704 0.9798 1.0
C C59 4 0.3953 0.0183 0.4589 1.0
C C60 4 0.4227 0.6750 0.6595 1.0
C C61 4 0.4347 0.0738 0.1662 1.0
C C62 4 0.4483 0.1178 0.3788 1.0
C C63 4 0.4509 0.5384 0.8515 1.0
C C64 4 0.4749 0.6965 0.3817 1.0
S S65 4 0.0173 0.1497 0.7309 1.0
S S66 4 0.0673 0.5969 0.9664 1.0
S S67 4 0.1957 0.0099 0.2998 1.0
S S68 4 0.2293 0.7394 0.8295 1.0
S S69 4 0.2355 0.2175 0.8362 1.0
S S70 4 0.3149 0.5123 0.2895 1.0
S S71 4 0.4337 0.0935 0.9641 1.0
S S72 4 0.4994 0.1856 0.7801 1.0
N N73 4 0.0250 0.6045 0.4221 1.0
N N74 4 0.0746 0.6582 0.1434 1.0
N N75 4 0.1461 0.1619 0.6274 1.0
N N76 4 0.1817 0.0327 0.5071 1.0
N N77 4 0.2066 0.5519 0.6656 1.0
N N78 4 0.2387 0.2199 0.4693 1.0
N N79 4 0.2458 0.7050 0.4653 1.0
N N80 4 0.3098 0.0496 0.6547 1.0
N N81 4 0.3117 0.5197 0.5127 1.0
N N82 4 0.3675 0.6649 0.6186 1.0
N N83 4 0.4303 0.0316 0.3989 1.0
N N84 4 0.4388 0.1598 0.1384 1.0
O O85 4 0.1043 0.5674 0.5160 1.0
O O86 4 0.1373 0.7248 0.6079 1.0
O O87 4 0.3701 0.2238 0.6064 1.0
O O88 4 0.3884 0.0766 0.5020 1.0
]
|
[0.244,0.397,0.389,0.132,0.416,0.332,0.146,0.389,0.226,0.584,0.487,0.335,0.53,0.206,0.536,0.499,0.214,0.387,0.479,0.239,1.0,0.985,0.915,0.812,0.779,0.774,0.761,0.743,0.717,0.691,0.687,0.668,0.651,0.651,0.633,0.633,0.619,0.611,0.608,0.604]
|
COD
|
2241961
|
C32H28N6O12S4
|
data_[H28C32S4N6O12]
loop_
_atom_type_symbol
_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 [7.3861]
_cell_length_b [8.5629]
_cell_length_c [15.1619]
_cell_angle_alpha [75.8390]
_cell_angle_beta [79.1960]
_cell_angle_gamma [70.1000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C16S2(NO2)3]
_chemical_formula_sum '[H28 C32 S4 N6 O12]'
_cell_volume [868.5500]
_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 0.0189 0.0532 0.4261 1.0
H H1 2 0.0433 0.2405 0.7273 1.0
H H2 2 0.0450 0.6972 0.0428 1.0
H H3 2 0.0655 0.7870 0.3990 1.0
H H4 2 0.0981 0.4068 0.9485 1.0
H H5 2 0.1534 0.2587 0.8950 1.0
H H6 2 0.1918 0.3151 0.1170 1.0
H H7 2 0.2090 0.0035 0.8256 1.0
H H8 2 0.3284 0.5273 0.3558 1.0
H H9 2 0.3672 0.0889 0.2740 1.0
H H10 2 0.4085 0.6109 0.9229 1.0
H H11 2 0.4567 0.3435 0.3942 1.0
H H12 2 0.4577 0.7641 0.2427 1.0
H H13 2 0.4604 0.4972 0.4320 1.0
C C14 2 0.0008 0.8831 0.3594 1.0
C C15 2 0.0283 0.9582 0.6239 1.0
C C16 2 0.0658 0.1333 0.7158 1.0
C C17 2 0.0890 0.2967 0.9506 1.0
C C18 2 0.1282 0.8166 0.6823 1.0
C C19 2 0.1662 0.9912 0.7746 1.0
C C20 2 0.1832 0.1746 0.0306 1.0
C C21 2 0.2029 0.8301 0.7572 1.0
C C22 2 0.2232 0.2058 0.1066 1.0
C C23 2 0.3225 0.6785 0.8131 1.0
C C24 2 0.3423 0.9263 0.1386 1.0
C C25 2 0.4089 0.5310 0.7825 1.0
C C26 2 0.4499 0.4608 0.3786 1.0
C C27 2 0.4507 0.9670 0.3775 1.0
C C28 2 0.4825 0.6209 0.1583 1.0
C C29 2 0.4862 0.9913 0.4645 1.0
S S30 2 0.1676 0.6113 0.6652 1.0
S S31 2 0.2612 0.9584 0.0345 1.0
N N32 2 0.3138 0.0645 0.1682 1.0
N N33 2 0.3890 0.5167 0.6929 1.0
N N34 2 0.4321 0.7689 0.1889 1.0
O O35 2 0.0415 0.5368 0.7323 1.0
O O36 2 0.1682 0.6156 0.5706 1.0
O O37 2 0.3372 0.6987 0.8958 1.0
O O38 2 0.3828 0.1085 0.3219 1.0
O O39 2 0.4415 0.6178 0.0834 1.0
O O40 2 0.4837 0.8265 0.3635 1.0
]
|
[0.297,0.302,0.376,0.261,0.187,0.466,0.472,0.155,0.612,0.202,0.603,0.247,0.303,0.541,0.26,0.532,0.272,0.47,0.42,0.908,1.0,0.381,0.247,0.202,0.135,0.123,0.12,0.119,0.118,0.107,0.106,0.102,0.094,0.093,0.093,0.09,0.089,0.089,0.083,0.081]
|
COD
|
2236356
|
C30H32BCl5N7OPRu
|
data_[B2P2H64Ru2C60N14Cl10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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
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 [12.4813]
_cell_length_b [12.5337]
_cell_length_c [14.5389]
_cell_angle_alpha [83.5200]
_cell_angle_beta [65.6020]
_cell_angle_gamma [61.7570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BPH32RuC30N7Cl5O]
_chemical_formula_sum '[B2 P2 H64 Ru2 C60 N14 Cl10 O2]'
_cell_volume [1815.0172]
_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
[
B B0 2 0.1801 0.3307 0.2612 1.0
P P1 2 0.3816 0.7419 0.7738 1.0
H H2 2 0.0063 0.8596 0.6839 1.0
H H3 2 0.0211 0.9469 0.3505 1.0
H H4 2 0.0637 0.6485 0.3949 1.0
H H5 2 0.0675 0.6358 0.5667 1.0
H H6 2 0.0853 0.0162 0.0862 1.0
H H7 2 0.1022 0.3351 0.8782 1.0
H H8 2 0.1077 0.5550 0.1636 1.0
H H9 2 0.1089 0.1209 0.6770 1.0
H H10 2 0.1101 0.3455 0.2373 1.0
H H11 2 0.1429 0.9404 0.9240 1.0
H H12 2 0.1657 0.3120 0.5762 1.0
H H13 2 0.1697 0.7270 0.7401 1.0
H H14 2 0.2005 0.2002 0.8907 1.0
H H15 2 0.2170 0.6790 0.1633 1.0
H H16 2 0.2323 0.9248 0.1642 1.0
H H17 2 0.2692 0.1245 0.1229 1.0
H H18 2 0.2744 0.9900 0.7309 1.0
H H19 2 0.3115 0.4201 0.9673 1.0
H H20 2 0.3175 0.6056 0.9476 1.0
H H21 2 0.3178 0.8600 0.4824 1.0
H H22 2 0.3521 0.3078 0.8293 1.0
H H23 2 0.3760 0.5604 0.2434 1.0
H H24 2 0.3959 0.3819 0.6698 1.0
Ru Ru25 2 0.4036 0.2867 0.3368 1.0
H H26 2 0.4044 0.1481 0.4823 1.0
H H27 2 0.4070 0.8427 0.3632 1.0
H H28 2 0.4084 0.5628 0.6482 1.0
H H29 2 0.4218 0.9963 0.8010 1.0
H H30 2 0.4421 0.7595 0.0777 1.0
H H31 2 0.4554 0.8763 0.5773 1.0
H H32 2 0.4871 0.0664 0.3859 1.0
H H33 2 0.4904 0.9456 0.0969 1.0
H H34 2 0.4974 0.3156 0.0854 1.0
C C35 2 0.0062 0.3490 0.4471 1.0
C C36 2 0.0073 0.3426 0.5416 1.0
C C37 2 0.0447 0.0004 0.6735 1.0
C C38 2 0.0618 0.8856 0.6930 1.0
C C39 2 0.1096 0.2691 0.9234 1.0
C C40 2 0.1227 0.0402 0.6886 1.0
C C41 2 0.1349 0.3202 0.5246 1.0
C C42 2 0.1595 0.8063 0.7260 1.0
C C43 2 0.1699 0.9481 0.0515 1.0
C C44 2 0.1730 0.5337 0.1895 1.0
C C45 2 0.2045 0.9035 0.9547 1.0
C C46 2 0.2209 0.9622 0.7207 1.0
C C47 2 0.2326 0.6023 0.1889 1.0
C C48 2 0.2429 0.8429 0.7386 1.0
C C49 2 0.2571 0.8945 0.0976 1.0
C C50 2 0.3146 0.8703 0.4149 1.0
C C51 2 0.3199 0.5360 0.2335 1.0
C C52 2 0.3273 0.1192 0.1516 1.0
C C53 2 0.3286 0.8051 0.9024 1.0
C C54 2 0.3311 0.4494 0.9023 1.0
C C55 2 0.3356 0.5595 0.8905 1.0
C C56 2 0.3545 0.3830 0.8209 1.0
C C57 2 0.3668 0.6016 0.7954 1.0
C C58 2 0.3814 0.7963 0.0463 1.0
C C59 2 0.3819 0.4265 0.7261 1.0
C C60 2 0.3832 0.3916 0.4299 1.0
C C61 2 0.3887 0.5342 0.7134 1.0
C C62 2 0.4173 0.7517 0.9494 1.0
C C63 2 0.4483 0.0206 0.1371 1.0
C C64 2 0.4958 0.0539 0.1935 1.0
N N65 2 0.1272 0.3301 0.3773 1.0
N N66 2 0.2076 0.3119 0.4252 1.0
N N67 2 0.2224 0.4314 0.2329 1.0
N N68 2 0.3044 0.2066 0.2129 1.0
N N69 2 0.3143 0.4317 0.2609 1.0
N N70 2 0.4088 0.1673 0.2393 1.0
N N71 2 0.4693 0.1344 0.4187 1.0
Cl Cl72 2 0.0023 0.7773 0.0674 1.0
Cl Cl73 2 0.0912 0.3202 0.0359 1.0
Cl Cl74 2 0.2194 0.0246 0.4080 1.0
Cl Cl75 2 0.2565 0.7792 0.3966 1.0
Cl Cl76 2 0.3528 0.1725 0.6639 1.0
O O77 2 0.3610 0.4591 0.4913 1.0
]
|
[0.316,0.257,0.346,0.419,0.317,0.402,0.251,0.421,0.419,0.608,0.11,0.275,0.353,0.348,0.397,0.437,0.467,0.464,0.586,0.404,1.0,0.804,0.689,0.677,0.644,0.639,0.635,0.635,0.582,0.575,0.572,0.562,0.56,0.538,0.524,0.519,0.51,0.498,0.49,0.488]
|
COD
|
2216419
|
C22H14Cl2O
|
data_[H28C44Cl4O2]
loop_
_atom_type_symbol
_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 [Pc]
_cell_length_a [4.4860]
_cell_length_b [20.3790]
_cell_length_c [9.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H14C22Cl2O]
_chemical_formula_sum '[H28 C44 Cl4 O2]'
_cell_volume [865.3586]
_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 0.0384 0.3912 0.8329 1.0
H H1 2 0.1155 0.2530 0.0259 1.0
H H2 2 0.3163 0.2671 0.3596 1.0
H H3 2 0.3397 0.0204 0.6682 1.0
H H4 2 0.3611 0.1560 0.9753 1.0
H H5 2 0.5496 0.4125 0.2391 1.0
H H6 2 0.5518 0.1115 0.4138 1.0
H H7 2 0.5518 0.3458 0.7393 1.0
H H8 2 0.6306 0.4961 0.6025 1.0
H H9 2 0.7178 0.3105 0.1727 1.0
H H10 2 0.8506 0.1094 0.2263 1.0
H H11 2 0.8941 0.4935 0.9065 1.0
H H12 2 0.9263 0.1875 0.2473 1.0
H H13 2 0.9998 0.0831 0.5283 1.0
C C14 2 0.0708 0.0977 0.6175 1.0
C C15 2 0.0833 0.1782 0.8030 1.0
C C16 2 0.2736 0.0604 0.7012 1.0
C C17 2 0.2874 0.1414 0.8864 1.0
C C18 2 0.3775 0.0826 0.8335 1.0
C C19 2 0.4102 0.3140 0.5436 1.0
C C20 2 0.4260 0.2641 0.4468 1.0
C C21 2 0.5686 0.3123 0.6740 1.0
C C22 2 0.6010 0.2101 0.4770 1.0
C C23 2 0.6020 0.1543 0.3753 1.0
C C24 2 0.6499 0.4083 0.1577 1.0
C C25 2 0.7000 0.4630 0.0767 1.0
C C26 2 0.7493 0.3471 0.1173 1.0
C C27 2 0.7543 0.2587 0.7048 1.0
C C28 2 0.7706 0.2073 0.6073 1.0
C C29 2 0.7848 0.1521 0.2568 1.0
C C30 2 0.8518 0.4565 0.9586 1.0
C C31 2 0.8944 0.3404 0.9959 1.0
C C32 2 0.9433 0.3953 0.9159 1.0
C C33 2 0.9496 0.2431 0.8327 1.0
C C34 2 0.9758 0.1568 0.6685 1.0
C C35 2 0.9987 0.2752 0.9559 1.0
Cl Cl36 2 0.1836 0.3815 0.5023 1.0
Cl Cl37 2 0.6375 0.0355 0.9362 1.0
O O38 2 0.4761 0.1670 0.2348 1.0
]
|
[0.374,0.404,0.296,0.321,0.256,0.27,0.466,0.499,0.256,0.142,0.308,0.329,0.332,0.536,0.536,0.27,0.096,0.193,0.507,0.474,1.0,0.985,0.763,0.709,0.631,0.614,0.538,0.537,0.484,0.432,0.352,0.351,0.329,0.311,0.304,0.271,0.266,0.264,0.253,0.253]
|
COD
|
2212302
|
C20H34CoO19
|
data_[Co4H136C80O76]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0171]
_cell_length_b [13.2880]
_cell_length_c [27.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH34C20O19]
_chemical_formula_sum '[Co4 H136 C80 O76]'
_cell_volume [2897.9328]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
Co Co1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.0183 0.0854 0.0814 1.0
H H3 4 0.0214 0.1908 0.6404 1.0
H H4 4 0.0251 0.6850 0.1740 1.0
H H5 4 0.0469 0.5105 0.3259 1.0
H H6 4 0.0471 0.5511 0.9124 1.0
H H7 4 0.0724 0.5221 0.8594 1.0
H H8 4 0.0899 0.5140 0.1216 1.0
H H9 4 0.1207 0.7162 0.6047 1.0
H H10 4 0.1230 0.0882 0.9290 1.0
H H11 4 0.1415 0.1350 0.0625 1.0
H H12 4 0.1605 0.5676 0.2287 1.0
H H13 4 0.1830 0.1894 0.1781 1.0
H H14 4 0.1846 0.5945 0.7705 1.0
H H15 4 0.1952 0.0619 0.5042 1.0
H H16 4 0.2013 0.5412 0.0133 1.0
H H17 4 0.2095 0.6422 0.5365 1.0
H H18 4 0.2264 0.1124 0.9734 1.0
H H19 4 0.2314 0.6190 0.4894 1.0
H H20 4 0.2608 0.7235 0.1048 1.0
H H21 4 0.3158 0.0724 0.2345 1.0
H H22 4 0.3216 0.7116 0.8259 1.0
H H23 4 0.3236 0.2430 0.0265 1.0
H H24 4 0.3522 0.0888 0.7739 1.0
H H25 4 0.3559 0.6471 0.9439 1.0
H H26 4 0.4115 0.0021 0.1368 1.0
H H27 4 0.4218 0.0399 0.8776 1.0
H H28 4 0.4422 0.1811 0.4632 1.0
H H29 4 0.4513 0.0239 0.0845 1.0
H H30 4 0.4666 0.0334 0.6696 1.0
H H31 4 0.4713 0.1929 0.0253 1.0
H H32 4 0.4793 0.6052 0.9211 1.0
H H33 4 0.4819 0.2059 0.8295 1.0
H H34 4 0.4857 0.6679 0.3645 1.0
H H35 4 0.4944 0.1230 0.4274 1.0
C C36 4 0.0088 0.6183 0.6795 1.0
C C37 4 0.0097 0.0398 0.6209 1.0
C C38 4 0.0854 0.7057 0.2044 1.0
C C39 4 0.0927 0.6920 0.7164 1.0
C C40 4 0.1024 0.1353 0.6411 1.0
C C41 4 0.1662 0.6355 0.2370 1.0
C C42 4 0.1807 0.6623 0.7621 1.0
C C43 4 0.2359 0.1624 0.6103 1.0
C C44 4 0.2430 0.2104 0.2085 1.0
C C45 4 0.2542 0.1881 0.7205 1.0
C C46 4 0.2567 0.6665 0.2825 1.0
C C47 4 0.2630 0.7322 0.7954 1.0
C C48 4 0.2678 0.6323 0.3918 1.0
C C49 4 0.3225 0.1405 0.2424 1.0
C C50 4 0.3445 0.1568 0.7660 1.0
C C51 4 0.4064 0.6112 0.3619 1.0
C C52 4 0.4118 0.1708 0.2878 1.0
C C53 4 0.4219 0.2269 0.7991 1.0
C C54 4 0.4974 0.0975 0.3243 1.0
C C55 4 0.5000 0.5155 0.3814 1.0
O O56 4 0.0001 0.5268 0.6962 1.0
O O57 4 0.0279 0.6448 0.0100 0.783
O O58 4 0.0469 0.1419 0.8631 1.0
O O59 4 0.0949 0.0794 0.0644 1.0
O O60 4 0.1204 0.6014 0.3749 1.0
O O61 4 0.1459 0.0814 0.9588 1.0
O O62 4 0.1791 0.1124 0.6907 1.0
O O63 4 0.1858 0.2126 0.5717 1.0
O O64 4 0.1867 0.7401 0.5882 1.0
O O65 4 0.2062 0.5985 0.5151 1.0
O O66 4 0.2549 0.0127 0.5131 1.0
O O67 4 0.3114 0.6769 0.4322 1.0
O O68 4 0.3362 0.5908 0.3115 1.0
O O69 4 0.3797 0.2125 0.0078 1.0
O O70 4 0.3849 0.1320 0.6241 1.0
O O71 4 0.4126 0.5970 0.9406 1.0
O O72 4 0.4236 0.6211 0.1349 1.0
O O73 4 0.4673 0.1248 0.4547 1.0
O O74 4 0.4820 0.0034 0.3096 1.0
O O75 4 0.1211 0.6610 0.9981 0.217
]
|
[0.301,0.397,0.155,0.328,0.276,0.448,0.292,0.477,0.248,0.202,0.213,0.599,0.259,0.264,0.269,0.357,0.549,0.366,0.301,0.577,1.0,0.585,0.495,0.467,0.423,0.4,0.391,0.36,0.307,0.301,0.3,0.299,0.287,0.287,0.274,0.256,0.249,0.248,0.245,0.239]
|
COD
|
2203499
|
C24H18N4O4
|
data_[H36C48N8O8]
loop_
_atom_type_symbol
_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 [5.2484]
_cell_length_b [8.1250]
_cell_length_c [23.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C12(NO)2]
_chemical_formula_sum '[H36 C48 N8 O8]'
_cell_volume [995.9877]
_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 0.0099 0.0907 0.4056 1.0
H H1 4 0.0270 0.1839 0.3063 1.0
H H2 4 0.0825 0.6137 0.7620 1.0
H H3 4 0.2177 0.6511 0.0640 1.0
H H4 4 0.3052 0.0549 0.9389 1.0
H H5 4 0.3076 0.0654 0.6585 1.0
H H6 4 0.3918 0.5455 0.3271 1.0
H H7 4 0.4039 0.0719 0.2504 1.0
H H8 4 0.4955 0.5241 0.8827 1.0
C C9 4 0.0101 0.5942 0.4531 1.0
C C10 4 0.0271 0.2197 0.0935 1.0
C C11 4 0.1039 0.7415 0.6901 1.0
C C12 4 0.1676 0.6208 0.7305 1.0
C C13 4 0.1699 0.1256 0.0114 1.0
C C14 4 0.1737 0.6141 0.1002 1.0
C C15 4 0.1856 0.0330 0.9629 1.0
C C16 4 0.2341 0.7483 0.1442 1.0
C C17 4 0.3231 0.0416 0.6190 1.0
C C18 4 0.3310 0.2325 0.5351 1.0
C C19 4 0.3577 0.5119 0.7239 1.0
C C20 4 0.4784 0.5291 0.6773 1.0
N N21 4 0.2302 0.1822 0.5834 1.0
N N22 4 0.4217 0.6465 0.6378 1.0
O O23 4 0.0901 0.7372 0.3671 1.0
O O24 4 0.4859 0.6714 0.9814 1.0
]
|
[0.274,0.195,0.208,0.252,0.348,0.22,0.244,0.33,0.369,0.509,0.365,0.363,0.633,0.292,0.61,0.427,0.31,0.084,0.243,0.301,1.0,0.74,0.64,0.587,0.528,0.471,0.424,0.378,0.376,0.366,0.283,0.229,0.206,0.201,0.201,0.191,0.173,0.169,0.167,0.157]
|
COD
|
2014522
|
C3H8AgF3N2O3S
|
data_[Ag4H32C12S4N8O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.7110]
_cell_length_b [10.0500]
_cell_length_c [10.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgH8C3SN2(OF)3]
_chemical_formula_sum '[Ag4 H32 C12 S4 N8 O12 F12]'
_cell_volume [895.0657]
_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 0.0472 0.7500 0.3202 1.0
H H1 8 0.0011 0.5076 0.2498 1.0
H H2 8 0.0282 0.6200 0.5704 1.0
H H3 8 0.1393 0.0025 0.5630 1.0
H H4 8 0.1436 0.5082 0.3234 1.0
C C5 8 0.0337 0.5249 0.5633 1.0
C C6 4 0.0604 0.2500 0.0307 1.0
S S7 4 0.1450 0.7500 0.9350 1.0
N N8 8 0.0457 0.5368 0.3239 1.0
O O9 8 0.1658 0.6296 0.8611 1.0
O O10 4 0.2145 0.7500 0.0624 1.0
F F11 8 0.1011 0.1442 0.9631 1.0
F F12 4 0.1409 0.2500 0.1396 1.0
]
|
[0.397,0.312,0.226,0.356,0.244,0.84,0.265,0.419,0.471,0.461,0.373,0.608,0.512,0.719,0.511,0.371,0.554,0.395,0.247,0.846,1.0,0.855,0.834,0.775,0.692,0.506,0.496,0.49,0.417,0.404,0.398,0.393,0.384,0.38,0.364,0.355,0.349,0.337,0.319,0.302]
|
COD
|
2244175
|
C23H36N2O5
|
data_[H144C92N8O20]
loop_
_atom_type_symbol
_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 [8.0087]
_cell_length_b [13.7968]
_cell_length_c [21.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H36C23N2O5]
_chemical_formula_sum '[H144 C92 N8 O20]'
_cell_volume [2417.1906]
_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 0.0044 0.1111 0.3419 1.0
H H1 4 0.0359 0.6162 0.7730 1.0
H H2 4 0.0448 0.6456 0.8774 1.0
H H3 4 0.0610 0.5434 0.0592 1.0
H H4 4 0.0683 0.7113 0.1377 1.0
H H5 4 0.0749 0.1174 0.1970 0.531
H H6 4 0.1066 0.0905 0.1440 0.469
H H7 4 0.1334 0.6622 0.1981 1.0
H H8 4 0.1405 0.0365 0.2415 0.531
H H9 4 0.1423 0.0656 0.9068 1.0
H H10 4 0.1532 0.5488 0.4974 1.0
H H11 4 0.1570 0.6337 0.0340 1.0
H H12 4 0.1659 0.5619 0.6029 0.531
H H13 4 0.1800 0.6036 0.3993 1.0
H H14 4 0.1912 0.1929 0.5714 1.0
H H15 4 0.1987 0.5890 0.6325 0.469
H H16 4 0.2023 0.0417 0.2397 0.469
H H17 4 0.2464 0.5328 0.0380 1.0
H H18 4 0.2514 0.1275 0.2282 0.531
H H19 4 0.2542 0.5380 0.1425 1.0
H H20 4 0.2555 0.1641 0.4534 1.0
H H21 4 0.2737 0.0522 0.1147 0.469
H H22 4 0.2818 0.0771 0.1273 0.531
H H23 4 0.2869 0.2037 0.3874 1.0
H H24 4 0.2913 0.7499 0.8217 1.0
H H25 4 0.2980 0.7014 0.7046 1.0
H H26 4 0.3297 0.1151 0.2118 0.469
H H27 4 0.3302 0.5036 0.9210 1.0
H H28 4 0.3364 0.0790 0.9057 1.0
H H29 4 0.3414 0.5187 0.5003 1.0
H H30 4 0.3476 0.5041 0.6720 0.531
H H31 4 0.3600 0.7170 0.1041 1.0
H H32 4 0.3679 0.0037 0.2107 0.469
H H33 4 0.3687 0.0298 0.3541 1.0
H H34 4 0.3737 0.5878 0.4020 1.0
H H35 4 0.3819 0.2492 0.4435 1.0
H H36 4 0.3943 0.6375 0.2127 1.0
H H37 4 0.4327 0.1690 0.3133 1.0
H H38 4 0.4718 0.6698 0.6786 1.0
H H39 4 0.4737 0.6061 0.0406 1.0
H H40 4 0.4740 0.7390 0.9071 1.0
H H41 4 0.4940 0.0239 0.6070 1.0
C C42 4 0.0551 0.1538 0.6441 1.0
C C43 4 0.0599 0.1365 0.7071 1.0
C C44 4 0.0941 0.6506 0.1571 1.0
C C45 4 0.1676 0.5750 0.0573 1.0
C C46 4 0.1720 0.0827 0.2109 0.531
C C47 4 0.1947 0.1825 0.6134 1.0
C C48 4 0.1963 0.0437 0.1480 0.469
C C49 4 0.2045 0.1492 0.7393 1.0
C C50 4 0.2284 0.5990 0.1215 1.0
C C51 4 0.2386 0.0430 0.8228 1.0
C C52 4 0.2450 0.0388 0.8910 1.0
C C53 4 0.2489 0.0309 0.1583 0.531
C C54 4 0.2642 0.5668 0.4842 1.0
C C55 4 0.2678 0.5624 0.4158 1.0
C C56 4 0.2814 0.0518 0.2077 0.469
C C57 4 0.3081 0.6643 0.5123 1.0
C C58 4 0.3377 0.1903 0.4265 1.0
C C59 4 0.3413 0.1956 0.6467 1.0
C C60 4 0.3503 0.1801 0.7109 1.0
C C61 4 0.4025 0.7306 0.8209 1.0
C C62 4 0.4148 0.0211 0.3945 1.0
C C63 4 0.4168 0.7150 0.7056 1.0
C C64 4 0.4482 0.6816 0.1846 1.0
C C65 4 0.4773 0.1179 0.4188 1.0
C C66 4 0.4841 0.7038 0.7695 1.0
N N67 4 0.3865 0.6600 0.1207 1.0
N N68 4 0.4952 0.2253 0.6291 1.0
O O69 4 0.1278 0.5357 0.6333 0.531
O O70 4 0.1337 0.5526 0.6499 0.469
O O71 4 0.2092 0.1347 0.8031 1.0
O O72 4 0.2584 0.5228 0.2890 1.0
O O73 4 0.2945 0.6709 0.5696 1.0
O O74 4 0.3563 0.7321 0.4803 1.0
]
|
[0.254,0.123,0.246,0.188,0.26,0.29,0.286,0.219,0.167,0.18,0.264,0.196,0.299,0.383,0.233,0.263,0.316,0.233,0.418,0.237,1.0,0.551,0.525,0.434,0.405,0.377,0.353,0.327,0.324,0.323,0.315,0.297,0.284,0.282,0.275,0.27,0.253,0.251,0.249,0.247]
|
COD
|
2206263
|
C20H22N4O4
|
data_[H44C40N8O8]
loop_
_atom_type_symbol
_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 [7.3871]
_cell_length_b [13.8981]
_cell_length_c [10.3086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C10(NO)2]
_chemical_formula_sum '[H44 C40 N8 O8]'
_cell_volume [963.9252]
_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 0.0420 0.2272 0.8490 1.0
H H1 4 0.1142 0.6570 0.5281 1.0
H H2 4 0.2191 0.1752 0.2744 1.0
H H3 4 0.2194 0.0104 0.3001 1.0
H H4 4 0.2300 0.6840 0.8640 1.0
H H5 4 0.2653 0.6186 0.1458 1.0
H H6 4 0.3102 0.5343 0.5070 1.0
H H7 4 0.3204 0.1653 0.6467 1.0
H H8 4 0.3205 0.0240 0.7653 1.0
H H9 4 0.3340 0.7250 0.3640 1.0
H H10 4 0.4122 0.2103 0.4023 1.0
C C11 4 0.0682 0.5939 0.5170 1.0
C C12 4 0.1189 0.0740 0.9864 1.0
C C13 4 0.1854 0.5204 0.5040 1.0
C C14 4 0.2404 0.0137 0.3954 1.0
C C15 4 0.2529 0.1515 0.9759 1.0
C C16 4 0.2675 0.5624 0.0977 1.0
C C17 4 0.2703 0.1030 0.4584 1.0
C C18 4 0.2750 0.1912 0.3750 1.0
C C19 4 0.2995 0.0228 0.6699 1.0
C C20 4 0.3001 0.1066 0.5996 1.0
N N21 4 0.1658 0.2278 0.8966 1.0
N N22 4 0.2394 0.5688 0.9619 1.0
O O23 4 0.2249 0.7411 0.8155 1.0
O O24 4 0.4354 0.1427 0.0385 1.0
]
|
[0.317,0.141,0.277,0.297,0.237,0.282,0.212,0.45,0.705,0.255,0.254,0.344,0.515,0.322,0.598,0.162,0.459,0.373,0.362,0.641,1.0,0.702,0.397,0.34,0.311,0.225,0.219,0.209,0.187,0.177,0.146,0.138,0.134,0.132,0.129,0.114,0.113,0.102,0.101,0.091]
|
COD
|
2223363
|
C26H18N2O4
|
data_[H72C104N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1661]
_cell_length_b [7.3890]
_cell_length_c [22.1600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C13NO2]
_chemical_formula_sum '[H72 C104 N8 O16]'
_cell_volume [1991.7386]
_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 0.0116 0.2177 0.0383 1.0
H H1 4 0.0156 0.5762 0.5718 1.0
H H2 4 0.0433 0.0286 0.7417 1.0
H H3 4 0.0950 0.7002 0.3057 1.0
H H4 4 0.1074 0.6447 0.6607 1.0
H H5 4 0.1646 0.1264 0.3569 1.0
H H6 4 0.1789 0.0614 0.4564 1.0
H H7 4 0.1820 0.0787 0.2199 1.0
H H8 4 0.2419 0.5210 0.0878 1.0
H H9 4 0.2485 0.5592 0.5270 1.0
H H10 4 0.2507 0.6248 0.4263 1.0
H H11 4 0.2780 0.7084 0.8095 1.0
H H12 4 0.3107 0.2497 0.8070 1.0
H H13 4 0.3450 0.5622 0.6287 1.0
H H14 4 0.4031 0.6573 0.2498 1.0
H H15 4 0.4063 0.7466 0.8856 1.0
H H16 4 0.4538 0.1830 0.5536 1.0
H H17 4 0.4951 0.6231 0.6851 1.0
C C18 4 0.0474 0.1894 0.0745 1.0
C C19 4 0.0497 0.0149 0.0943 1.0
C C20 4 0.0970 0.5087 0.0828 1.0
C C21 4 0.0983 0.1744 0.6082 1.0
C C22 4 0.1030 0.5250 0.6479 1.0
C C23 4 0.1159 0.5112 0.2422 1.0
C C24 4 0.1464 0.6457 0.2811 1.0
C C25 4 0.1484 0.2149 0.6628 1.0
C C26 4 0.1496 0.1076 0.1828 1.0
C C27 4 0.1900 0.0678 0.7037 1.0
C C28 4 0.2299 0.1512 0.3777 1.0
C C29 4 0.2391 0.1132 0.4377 1.0
C C30 4 0.2558 0.7001 0.2831 1.0
C C31 4 0.3001 0.0132 0.7065 1.0
C C32 4 0.3104 0.6130 0.5107 1.0
C C33 4 0.3115 0.6510 0.4508 1.0
C C34 4 0.3158 0.2253 0.3481 1.0
C C35 4 0.3300 0.6209 0.2472 1.0
C C36 4 0.3850 0.0913 0.6657 1.0
C C37 4 0.4003 0.6533 0.5482 1.0
C C38 4 0.4040 0.7289 0.4267 1.0
C C39 4 0.4055 0.6151 0.6106 1.0
C C40 4 0.4126 0.2370 0.8814 1.0
C C41 4 0.4135 0.2218 0.4425 1.0
C C42 4 0.4904 0.7367 0.5213 1.0
C C43 4 0.4940 0.6525 0.6443 1.0
N N44 4 0.3281 0.1452 0.4714 1.0
N N45 4 0.4893 0.7314 0.9622 1.0
O O46 4 0.0140 0.5855 0.0682 1.0
O O47 4 0.1925 0.5887 0.0761 1.0
O O48 4 0.3597 0.0986 0.6097 1.0
O O49 4 0.4735 0.1359 0.6880 1.0
]
|
[0.415,0.282,0.215,0.317,0.229,0.21,0.278,0.886,0.579,0.16,0.592,0.323,0.361,0.759,0.133,0.668,0.206,0.437,0.726,0.566,1.0,0.737,0.626,0.495,0.389,0.316,0.277,0.266,0.263,0.261,0.22,0.216,0.198,0.197,0.188,0.182,0.178,0.175,0.171,0.164]
|
COD
|
2017028
|
C12H14Mn3O19
|
data_[Mn12H48C48O72]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5921]
_cell_length_b [11.8471]
_cell_length_c [16.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH4(C2O3)2]
_chemical_formula_sum '[Mn12 H48 C48 O72]'
_cell_volume [2275.1346]
_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
[
Mn Mn0 4 0.0000 0.4914 0.7500 1.0
Mn Mn1 4 0.2500 0.2500 0.0000 1.0
Mn Mn2 4 0.2500 0.2500 0.5000 1.0
H H3 8 0.0213 0.2929 0.0227 1.0
H H4 8 0.0846 0.3510 0.0922 1.0
H H5 8 0.1205 0.4254 0.8823 1.0
H H6 8 0.1301 0.4473 0.3801 1.0
H H7 8 0.1353 0.3966 0.5932 1.0
H H8 8 0.2073 0.4742 0.5401 1.0
C C9 8 0.0370 0.0794 0.5022 1.0
C C10 8 0.0812 0.0358 0.9975 1.0
C C11 8 0.1839 0.2934 0.7276 1.0
C C12 8 0.1941 0.3181 0.2283 1.0
C C13 8 0.2222 0.2590 0.8081 1.0
C C14 8 0.2338 0.2849 0.3089 1.0
O O15 8 0.0787 0.4920 0.8673 1.0
O O16 8 0.0792 0.1765 0.5047 1.0
O O17 8 0.0918 0.3275 0.0379 1.0
O O18 8 0.1118 0.3619 0.6998 1.0
O O19 8 0.1182 0.3832 0.2003 1.0
O O20 8 0.1694 0.4026 0.5411 1.0
O O21 8 0.1803 0.0778 0.9944 1.0
O O22 8 0.1938 0.2868 0.8781 1.0
O O23 8 0.2068 0.3133 0.3793 1.0
]
|
[0.436,0.238,0.765,0.555,0.714,0.555,0.485,0.4,0.525,0.673,0.663,0.806,0.852,0.522,0.36,0.745,0.605,0.706,0.935,0.84,1.0,0.824,0.52,0.506,0.489,0.477,0.474,0.447,0.431,0.407,0.376,0.368,0.334,0.331,0.329,0.327,0.326,0.325,0.316,0.299]
|
COD
|
2209096
|
C12H9ClN4O5
|
data_[H72C96N32Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0940]
_cell_length_b [9.4907]
_cell_length_c [15.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C12N4ClO5]
_chemical_formula_sum '[H72 C96 N32 Cl8 O40]'
_cell_volume [2743.9079]
_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 0.0433 0.3788 0.0077 1.0
H H1 8 0.0572 0.3181 0.7040 1.0
H H2 8 0.0721 0.1783 0.7619 1.0
H H3 8 0.1145 0.3441 0.1570 1.0
H H4 8 0.1338 0.2774 0.7587 1.0
H H5 8 0.1655 0.0147 0.7811 1.0
H H6 8 0.1869 0.3657 0.4557 1.0
H H7 8 0.1930 0.0989 0.2247 1.0
H H8 8 0.2415 0.0986 0.3948 1.0
C C9 8 0.0831 0.1005 0.5029 1.0
C C10 8 0.0867 0.4222 0.0276 1.0
C C11 8 0.0892 0.2414 0.7237 1.0
C C12 8 0.0963 0.1647 0.6411 1.0
C C13 8 0.1093 0.4915 0.4688 1.0
C C14 8 0.1294 0.4014 0.1164 1.0
C C15 8 0.1351 0.0181 0.5560 1.0
C C16 8 0.1730 0.4245 0.4964 1.0
C C17 8 0.1875 0.0016 0.7322 1.0
C C18 8 0.1947 0.4651 0.1463 1.0
C C19 8 0.2156 0.4462 0.5855 1.0
C C20 8 0.2413 0.4290 0.2391 1.0
N N21 8 0.0542 0.1054 0.4030 1.0
N N22 8 0.0591 0.1909 0.5548 1.0
N N23 8 0.1428 0.0593 0.6459 1.0
N N24 8 0.1735 0.0936 0.0312 1.0
Cl Cl25 8 0.0563 0.4641 0.3567 1.0
O O26 8 0.0088 0.1145 0.1274 1.0
O O27 8 0.0949 0.1079 0.3569 1.0
O O28 8 0.1507 0.1404 0.9526 1.0
O O29 8 0.2256 0.1347 0.0891 1.0
O O30 8 0.2259 0.3445 0.2900 1.0
]
|
[0.474,0.205,0.472,0.444,0.427,0.688,0.394,0.555,0.385,0.377,0.331,0.623,0.304,0.254,0.31,0.452,0.137,0.433,0.731,0.337,1.0,0.827,0.785,0.747,0.584,0.424,0.35,0.329,0.305,0.294,0.273,0.207,0.182,0.173,0.167,0.164,0.158,0.157,0.154,0.153]
|
COD
|
2232354
|
C20H21N3
|
data_[H42C40N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1544]
_cell_length_b [9.5284]
_cell_length_c [11.3237]
_cell_angle_alpha [77.0900]
_cell_angle_beta [74.1520]
_cell_angle_gamma [71.2880]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C20N3]
_chemical_formula_sum '[H42 C40 N6]'
_cell_volume [792.6973]
_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 0.0327 0.7527 0.2754 1.0
H H1 2 0.0400 0.1531 0.5360 1.0
H H2 2 0.0620 0.5445 0.6098 1.0
H H3 2 0.0862 0.1020 0.8950 1.0
H H4 2 0.1241 0.1847 0.0865 1.0
H H5 2 0.1593 0.5714 0.4699 1.0
H H6 2 0.1669 0.4180 0.9908 1.0
H H7 2 0.1961 0.0735 0.2800 1.0
H H8 2 0.2022 0.6372 0.9144 1.0
H H9 2 0.2074 0.6304 0.5780 1.0
H H10 2 0.2272 0.9035 0.5170 1.0
H H11 2 0.2308 0.3420 0.7712 1.0
H H12 2 0.2815 0.3167 0.5570 1.0
H H13 2 0.3224 0.1965 0.3804 1.0
H H14 2 0.3360 0.7506 0.6925 1.0
H H15 2 0.3622 0.4368 0.2855 1.0
H H16 2 0.3679 0.4396 0.7384 1.0
H H17 2 0.3985 0.7737 0.3224 1.0
H H18 2 0.4318 0.4060 0.5235 1.0
H H19 2 0.4643 0.1315 0.6971 1.0
H H20 2 0.4798 0.0705 0.8888 1.0
C C21 2 0.0452 0.1476 0.7166 1.0
C C22 2 0.0860 0.0905 0.6061 1.0
C C23 2 0.1141 0.0602 0.8177 1.0
C C24 2 0.1727 0.2380 0.1276 1.0
C C25 2 0.1767 0.5457 0.5574 1.0
C C26 2 0.1943 0.9450 0.5970 1.0
C C27 2 0.1984 0.3777 0.0727 1.0
C C28 2 0.2170 0.1708 0.2410 1.0
C C29 2 0.2208 0.9133 0.8097 1.0
C C30 2 0.2552 0.6774 0.9622 1.0
C C31 2 0.2589 0.8560 0.6991 1.0
C C32 2 0.2688 0.4527 0.1314 1.0
C C33 2 0.2846 0.8187 0.9206 1.0
C C34 2 0.2890 0.2433 0.2994 1.0
C C35 2 0.3003 0.6010 0.0742 1.0
C C36 2 0.3142 0.3833 0.2453 1.0
C C37 2 0.3168 0.3979 0.5796 1.0
C C38 2 0.3393 0.3556 0.7136 1.0
C C39 2 0.4061 0.7925 0.0861 1.0
C C40 2 0.4888 0.2115 0.7285 1.0
N N41 2 0.3610 0.8781 0.9802 1.0
N N42 2 0.3744 0.6592 0.1373 1.0
N N43 2 0.4890 0.8481 0.1453 1.0
]
|
[0.275,0.338,0.295,0.219,0.278,0.262,0.223,0.312,0.899,0.456,0.247,0.293,0.449,0.2,0.385,0.617,0.622,0.244,0.606,0.567,1.0,0.881,0.866,0.709,0.581,0.488,0.354,0.333,0.288,0.273,0.268,0.232,0.231,0.224,0.22,0.218,0.201,0.193,0.191,0.188]
|
COD
|
2226785
|
C20H18N2O3Sn
|
data_[Sn8H144C160N16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9422]
_cell_length_b [16.5264]
_cell_length_c [16.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH18C20N2O3]
_chemical_formula_sum '[Sn8 H144 C160 N16 O24]'
_cell_volume [3621.5949]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1369 0.1983 0.5985 1.0
Sn Sn1 4 0.3728 0.0607 0.8845 1.0
H H2 4 0.0061 0.6901 0.4171 1.0
H H3 4 0.0195 0.6005 0.6092 1.0
H H4 4 0.0460 0.1966 0.0010 1.0
H H5 4 0.0593 0.6360 0.0528 1.0
H H6 4 0.0652 0.5660 0.3196 1.0
H H7 4 0.0666 0.1478 0.2374 1.0
H H8 4 0.0681 0.1528 0.8185 1.0
H H9 4 0.1034 0.1477 0.0734 1.0
H H10 4 0.1239 0.2217 0.3492 1.0
H H11 4 0.1354 0.5443 0.5279 1.0
H H12 4 0.1609 0.5505 0.9353 1.0
H H13 4 0.1804 0.0944 0.4916 1.0
H H14 4 0.1817 0.7187 0.3211 1.0
H H15 4 0.1891 0.5530 0.1092 1.0
H H16 4 0.2196 0.7450 0.1838 1.0
H H17 4 0.2225 0.7318 0.4555 1.0
H H18 4 0.2502 0.1222 0.9827 1.0
H H19 4 0.2540 0.0760 0.5701 1.0
H H20 4 0.2737 0.5008 0.8511 1.0
H H21 4 0.2763 0.1918 0.9220 1.0
H H22 4 0.2813 0.1486 0.5131 1.0
H H23 4 0.2868 0.0176 0.0818 1.0
H H24 4 0.2963 0.1820 0.3797 1.0
H H25 4 0.3212 0.7005 0.5948 1.0
H H26 4 0.3221 0.0265 0.2171 1.0
H H27 4 0.3585 0.1692 0.9944 1.0
H H28 4 0.3654 0.5388 0.1384 1.0
H H29 4 0.3718 0.6965 0.0022 1.0
H H30 4 0.3893 0.5965 0.3945 1.0
H H31 4 0.4157 0.6120 0.2526 1.0
H H32 4 0.4204 0.5597 0.4803 1.0
H H33 4 0.4269 0.1050 0.4430 1.0
H H34 4 0.4339 0.0945 0.6613 1.0
H H35 4 0.4494 0.1844 0.1813 1.0
H H36 4 0.4806 0.6419 0.9151 1.0
H H37 4 0.4978 0.0587 0.0851 1.0
C C38 4 0.0138 0.1291 0.2685 1.0
C C39 4 0.0163 0.1509 0.3476 1.0
C C40 4 0.0306 0.6072 0.7693 1.0
C C41 4 0.0538 0.5978 0.8512 1.0
C C42 4 0.0583 0.1503 0.7625 1.0
C C43 4 0.0597 0.1947 0.0586 1.0
C C44 4 0.0604 0.6219 0.1071 1.0
C C45 4 0.0645 0.5804 0.2655 1.0
C C46 4 0.0809 0.5753 0.6322 1.0
C C47 4 0.0997 0.5729 0.7152 1.0
C C48 4 0.1378 0.5731 0.1409 1.0
C C49 4 0.1430 0.5522 0.2205 1.0
C C50 4 0.1456 0.5569 0.8799 1.0
C C51 4 0.1497 0.5418 0.5836 1.0
C C52 4 0.1910 0.5329 0.7467 1.0
C C53 4 0.2119 0.5267 0.8300 1.0
C C54 4 0.2249 0.1187 0.5348 1.0
C C55 4 0.2257 0.5015 0.2585 1.0
C C56 4 0.2394 0.5046 0.6157 1.0
C C57 4 0.2426 0.7473 0.3400 1.0
C C58 4 0.2606 0.0005 0.1957 1.0
C C59 4 0.2662 0.7450 0.9194 1.0
C C60 4 0.2748 0.2389 0.2308 1.0
C C61 4 0.2807 0.7266 0.7023 1.0
C C62 4 0.3054 0.1476 0.9554 1.0
C C63 4 0.3065 0.7192 0.7853 1.0
C C64 4 0.3410 0.6944 0.6496 1.0
C C65 4 0.3543 0.1671 0.3523 1.0
C C66 4 0.3554 0.7027 0.9470 1.0
C C67 4 0.3585 0.1913 0.2734 1.0
C C68 4 0.3978 0.6768 0.8130 1.0
C C69 4 0.4198 0.6699 0.8950 1.0
C C70 4 0.4287 0.5540 0.4238 1.0
C C71 4 0.4323 0.1224 0.3902 1.0
C C72 4 0.4334 0.6515 0.6740 1.0
C C73 4 0.4452 0.1693 0.2349 1.0
C C74 4 0.4458 0.1001 0.7169 1.0
C C75 4 0.4633 0.6431 0.7555 1.0
C C76 4 0.4749 0.6258 0.2260 1.0
C C77 4 0.4805 0.6022 0.1480 1.0
N N78 4 0.1285 0.1873 0.7242 1.0
N N79 4 0.2031 0.2294 0.7723 1.0
N N80 4 0.2992 0.0237 0.7145 1.0
N N81 4 0.3766 0.0673 0.7583 1.0
O O82 4 0.0052 0.1258 0.5956 1.0
O O83 4 0.0909 0.1990 0.3835 1.0
O O84 4 0.2257 0.0155 0.8330 1.0
O O85 4 0.2749 0.2468 0.1554 1.0
O O86 4 0.4054 0.5584 0.1070 1.0
O O87 4 0.4863 0.6212 0.6181 1.0
]
|
[0.584,0.236,0.284,0.184,0.2,0.493,0.213,0.352,0.233,0.396,0.467,0.472,0.335,0.514,0.116,0.523,0.492,0.239,0.246,0.474,1.0,0.855,0.837,0.626,0.619,0.604,0.584,0.531,0.475,0.468,0.45,0.444,0.402,0.394,0.389,0.385,0.376,0.373,0.363,0.345]
|
COD
|
2228103
|
C26H28Fe2N8O14S2
|
data_[Fe4H56C52S4N16O28]
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
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 [10.2879]
_cell_length_b [9.0738]
_cell_length_c [17.0089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH14C13SN4O7]
_chemical_formula_sum '[Fe4 H56 C52 S4 N16 O28]'
_cell_volume [1568.7038]
_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 0.3161 0.6806 0.9610 1.0
H H1 4 0.0940 0.5196 0.2222 1.0
H H2 4 0.0971 0.2191 0.4601 1.0
H H3 4 0.1156 0.0272 0.3496 1.0
H H4 4 0.1650 0.6310 0.0640 1.0
H H5 4 0.2079 0.2007 0.7345 1.0
H H6 4 0.2660 0.5210 0.0720 1.0
H H7 4 0.3047 0.2358 0.0307 1.0
H H8 4 0.3055 0.0386 0.2308 1.0
H H9 4 0.3226 0.7156 0.7042 1.0
H H10 4 0.3891 0.0002 0.0362 1.0
H H11 4 0.4100 0.1018 0.8130 1.0
H H12 4 0.4130 0.0010 0.7491 1.0
H H13 4 0.4250 0.6530 0.3550 1.0
H H14 4 0.4840 0.7050 0.8642 1.0
C C15 4 0.0566 0.0653 0.6977 1.0
C C16 4 0.0604 0.6929 0.3791 1.0
C C17 4 0.0639 0.5827 0.6266 1.0
C C18 4 0.0648 0.0710 0.9194 1.0
C C19 4 0.0665 0.1803 0.1649 1.0
C C20 4 0.0698 0.5616 0.8462 1.0
C C21 4 0.1246 0.1951 0.7043 1.0
C C22 4 0.1247 0.5691 0.4232 1.0
C C23 4 0.1251 0.0372 0.1656 1.0
C C24 4 0.1336 0.1870 0.9611 1.0
C C25 4 0.2508 0.6563 0.6855 1.0
C C26 4 0.2562 0.1597 0.0037 1.0
C C27 4 0.3070 0.0173 0.0062 1.0
S S28 4 0.4665 0.1022 0.3856 1.0
N N29 4 0.1277 0.6775 0.8832 1.0
N N30 4 0.1442 0.7057 0.6398 1.0
N N31 4 0.2437 0.5952 0.4676 1.0
N N32 4 0.2454 0.5126 0.7024 1.0
O O33 4 0.2045 0.5633 0.0418 1.0
O O34 4 0.3643 0.0311 0.4237 1.0
O O35 4 0.4062 0.1791 0.3134 1.0
O O36 4 0.4090 0.0134 0.7978 1.0
O O37 4 0.4329 0.7331 0.3805 1.0
O O38 4 0.4403 0.0101 0.6359 1.0
O O39 4 0.4620 0.7105 0.0595 1.0
]
|
[0.247,0.347,0.393,0.612,0.504,0.343,0.162,0.303,0.259,0.322,0.196,0.238,0.427,0.464,0.419,0.306,0.645,0.498,0.471,0.589,1.0,0.801,0.581,0.559,0.557,0.547,0.53,0.492,0.47,0.454,0.449,0.434,0.404,0.383,0.365,0.346,0.334,0.322,0.293,0.284]
|
COD
|
2013492
|
C10H8O6
|
data_[H32C40O24]
loop_
_atom_type_symbol
_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 [Pna2_1]
_cell_length_a [13.5910]
_cell_length_b [9.3060]
_cell_length_c [7.7110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H4C5O3]
_chemical_formula_sum '[H32 C40 O24]'
_cell_volume [975.2707]
_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 0.0071 0.7219 0.7129 1.0
H H1 4 0.0113 0.1122 0.2338 1.0
H H2 4 0.0700 0.8927 0.9997 1.0
H H3 4 0.1354 0.5580 0.7817 1.0
H H4 4 0.1533 0.9400 0.6945 1.0
H H5 4 0.1847 0.7390 0.0670 1.0
H H6 4 0.2303 0.2913 0.2693 1.0
H H7 4 0.2382 0.5631 0.8753 1.0
C C8 4 0.0349 0.8107 0.7570 1.0
C C9 4 0.0365 0.2574 0.5442 1.0
C C10 4 0.0527 0.7980 0.9529 1.0
C C11 4 0.0839 0.5798 0.1075 1.0
C C12 4 0.1230 0.8252 0.4731 1.0
C C13 4 0.1327 0.8416 0.6675 1.0
C C14 4 0.1340 0.6905 0.9979 1.0
C C15 4 0.1822 0.6205 0.8393 1.0
C C16 4 0.2154 0.7375 0.7165 1.0
C C17 4 0.2486 0.6758 0.5462 1.0
O O18 4 0.0141 0.3852 0.6308 1.0
O O19 4 0.0649 0.8750 0.3765 1.0
O O20 4 0.1157 0.4727 0.1692 1.0
O O21 4 0.1175 0.2129 0.5483 1.0
O O22 4 0.1907 0.0875 0.0180 1.0
O O23 4 0.1939 0.7333 0.4120 1.0
]
|
[0.212,0.242,0.278,0.287,0.145,0.445,0.342,0.409,0.258,0.345,0.257,0.22,0.314,0.753,0.389,0.429,0.274,0.531,0.624,0.59,1.0,0.682,0.637,0.637,0.612,0.459,0.432,0.38,0.365,0.311,0.247,0.247,0.224,0.215,0.188,0.18,0.156,0.144,0.143,0.139]
|
COD
|
2014460
|
C10H15ClN2O2S
|
data_[H60C40S4N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8815]
_cell_length_b [9.3072]
_cell_length_c [19.4990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C10SN2ClO2]
_chemical_formula_sum '[H60 C40 S4 N8 Cl4 O8]'
_cell_volume [1248.8621]
_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 0.0530 0.2610 0.5860 1.0
H H1 4 0.0537 0.1989 0.7384 1.0
H H2 4 0.0560 0.8310 0.9642 1.0
H H3 4 0.0680 0.2590 0.3570 1.0
H H4 4 0.0830 0.3689 0.7317 1.0
H H5 4 0.1030 0.1001 0.9679 1.0
H H6 4 0.1031 0.0803 0.8486 1.0
H H7 4 0.1096 0.5370 0.0696 1.0
H H8 4 0.1383 0.1333 0.2447 1.0
H H9 4 0.1521 0.0258 0.1860 1.0
H H10 4 0.1547 0.1145 0.0693 1.0
H H11 4 0.1633 0.5302 0.9529 1.0
H H12 4 0.1643 0.5097 0.8342 1.0
H H13 4 0.2318 0.7347 0.2360 1.0
H H14 4 0.2400 0.7870 0.8580 1.0
C C15 4 0.1158 0.1720 0.8696 1.0
C C16 4 0.1158 0.1844 0.9408 1.0
C C17 4 0.1176 0.4420 0.0872 1.0
C C18 4 0.1302 0.3261 0.0486 1.0
C C19 4 0.1339 0.3145 0.9730 1.0
C C20 4 0.1342 0.2940 0.8296 1.0
C C21 4 0.1348 0.2806 0.7521 1.0
C C22 4 0.1365 0.2218 0.1558 1.0
C C23 4 0.1516 0.4383 0.9321 1.0
C C24 4 0.1518 0.4256 0.8615 1.0
S S25 4 0.1173 0.3998 0.1749 1.0
N N26 4 0.1430 0.1150 0.2005 1.0
N N27 4 0.1432 0.2004 0.0877 1.0
Cl Cl28 4 0.1618 0.8655 0.0778 1.0
O O29 4 0.0451 0.8196 0.9197 1.0
O O30 4 0.1552 0.2146 0.3319 1.0
]
|
[0.307,0.591,0.202,0.212,0.629,0.651,0.408,0.463,0.256,0.261,0.355,0.437,0.435,0.837,0.311,0.324,0.437,0.351,0.486,0.604,1.0,0.749,0.301,0.277,0.21,0.184,0.154,0.138,0.137,0.134,0.133,0.128,0.124,0.122,0.119,0.11,0.109,0.105,0.104,0.099]
|
COD
|
2205944
|
C36H44Cl2F6Fe2N8O9S2
|
data_[Fe2H44C36S2N8Cl2O9F6]
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
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 [P-1]
_cell_length_a [8.6773]
_cell_length_b [11.5850]
_cell_length_c [12.0680]
_cell_angle_alpha [77.1370]
_cell_angle_beta [79.0720]
_cell_angle_gamma [79.2790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2H44C36S2N8Cl2(O3F2)3]
_chemical_formula_sum '[Fe2 H44 C36 S2 N8 Cl2 O9 F6]'
_cell_volume [1148.0805]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.3781 0.0239 0.6317 1.0
H H1 2 0.0310 0.5855 0.8045 0.668
H H2 2 0.0379 0.1149 0.5533 1.0
H H3 2 0.0380 0.4560 0.3830 1.0
H H4 2 0.0898 0.7140 0.5512 1.0
H H5 2 0.0938 0.1993 0.1176 1.0
H H6 2 0.1140 0.0028 0.2193 1.0
H H7 2 0.1301 0.5433 0.8901 0.332
H H8 2 0.1372 0.0241 0.9633 1.0
H H9 2 0.1485 0.5013 0.8869 0.668
H H10 2 0.1536 0.6423 0.8523 0.668
H H11 2 0.1587 0.9256 0.8852 1.0
H H12 2 0.1672 0.2286 0.7560 0.204
H H13 2 0.2175 0.2047 0.8815 0.204
H H14 2 0.2571 0.6325 0.8719 0.332
H H15 2 0.2809 0.8818 0.4240 1.0
H H16 2 0.2874 0.3122 0.1169 1.0
H H17 2 0.2904 0.8269 0.3118 1.0
H H18 2 0.2923 0.4483 0.4269 1.0
H H19 2 0.2997 0.1814 0.9098 0.796
H H20 2 0.3032 0.9383 0.9445 1.0
H H21 2 0.3070 0.4918 0.9153 0.332
H H22 2 0.3166 0.2825 0.7274 0.796
H H23 2 0.3957 0.3138 0.7243 0.204
H H24 2 0.4481 0.7599 0.5214 1.0
H H25 2 0.4569 0.0891 0.8783 0.796
H H26 2 0.4818 0.2046 0.8084 0.204
H H27 2 0.4844 0.2718 0.7682 0.796
H H28 2 0.4928 0.3407 0.5558 1.0
H H29 2 0.4947 0.7723 0.7878 1.0
C C30 2 0.2490 0.1860 0.8040 0.204
C C31 2 0.0134 0.2848 0.4652 1.0
C C32 2 0.0886 0.3852 0.4265 1.0
C C33 2 0.0894 0.1837 0.5273 1.0
C C34 2 0.1375 0.5723 0.8254 0.668
C C35 2 0.1810 0.1655 0.1576 1.0
C C36 2 0.1931 0.0505 0.2166 1.0
C C37 2 0.2118 0.9821 0.9083 1.0
C C38 2 0.2383 0.3806 0.4525 1.0
C C39 2 0.2420 0.5524 0.8658 0.332
C C40 2 0.2582 0.5535 0.7231 0.668
C C41 2 0.2757 0.6076 0.1203 0.317
C C42 2 0.2880 0.5378 0.7523 0.332
C C43 2 0.2954 0.2313 0.1567 1.0
C C44 2 0.3084 0.2766 0.5159 1.0
C C45 2 0.3234 0.0041 0.2729 1.0
C C46 2 0.3388 0.8793 0.3453 1.0
C C47 2 0.3633 0.1406 0.8485 0.796
C C48 2 0.3633 0.6350 0.0679 0.277
C C49 2 0.4113 0.2256 0.7491 1.0
C C50 2 0.4254 0.1810 0.2140 1.0
C C51 2 0.4731 0.2633 0.5438 1.0
C C52 2 0.2616 0.6313 0.1619 0.406
S S53 2 0.0681 0.7195 0.1578 0.406
S S54 2 0.1084 0.7000 0.1409 0.317
S S55 2 0.1557 0.6540 0.1225 0.277
N N56 2 0.3250 0.5380 0.6340 0.332
N N57 2 0.2353 0.1794 0.5526 1.0
N N58 2 0.3463 0.5359 0.6565 0.668
N N59 2 0.4374 0.0668 0.2718 1.0
N N60 2 0.4914 0.1709 0.6487 1.0
Cl Cl61 2 0.2115 0.8858 0.6633 1.0
O O62 2 0.0122 0.7247 0.0543 0.317
O O63 2 0.0126 0.6438 0.2499 0.317
O O64 2 0.1617 0.8078 0.1602 0.317
O O65 2 0.0326 0.3383 0.7538 0.406
O O66 2 0.0328 0.7324 0.0440 0.406
O O67 2 0.0860 0.7531 0.0369 0.277
O O68 2 0.0895 0.8312 0.1769 0.406
O O69 2 0.1006 0.5460 0.1245 0.277
O O70 2 0.1420 0.6816 0.2359 0.277
O O71 2 0.2644 0.0669 0.8094 1.0
O O72 1 0.5000 0.0000 0.5000 1.0
F F73 2 0.3896 0.6040 0.9666 0.277
F F74 2 0.4225 0.7347 0.0638 0.277
F F75 2 0.4343 0.5482 0.1434 0.277
F F76 2 0.2392 0.5039 0.0857 0.317
F F77 2 0.3541 0.5658 0.2048 0.317
F F78 2 0.3711 0.6478 0.0193 0.317
F F79 2 0.2442 0.5173 0.1392 0.406
F F80 2 0.3107 0.6197 0.2566 0.406
F F81 2 0.3652 0.6811 0.0675 0.406
]
|
[0.301,0.247,0.14,0.22,0.196,0.281,0.22,0.133,0.383,0.315,0.475,0.505,0.33,0.232,0.353,0.452,0.359,0.256,0.427,0.479,1.0,0.749,0.617,0.571,0.534,0.51,0.505,0.499,0.47,0.459,0.436,0.406,0.395,0.394,0.37,0.359,0.339,0.301,0.288,0.272]
|
COD
|
2240916
|
C17H29NO5
|
data_[H116C68N4O20]
loop_
_atom_type_symbol
_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 [17.5230]
_cell_length_b [10.4000]
_cell_length_c [9.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C17NO5]
_chemical_formula_sum '[H116 C68 N4 O20]'
_cell_volume [1804.3430]
_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 0.6126 0.9193 1.0
H H1 4 0.0234 0.7199 0.8260 1.0
H H2 4 0.0290 0.2450 0.5730 1.0
H H3 4 0.0300 0.5105 0.3090 1.0
H H4 4 0.0387 0.6268 0.6160 1.0
H H5 4 0.0903 0.6130 0.1320 1.0
H H6 4 0.0997 0.1843 0.3210 1.0
H H7 4 0.1030 0.0430 0.9050 1.0
H H8 4 0.1507 0.1012 0.5683 1.0
H H9 4 0.1538 0.0900 0.1750 1.0
H H10 4 0.1753 0.0168 0.7009 1.0
H H11 4 0.1776 0.2335 0.8290 1.0
H H12 4 0.2182 0.6700 0.9660 0.7
H H13 4 0.2228 0.6156 0.9945 0.3
H H14 4 0.2281 0.6183 0.5157 1.0
H H15 4 0.2490 0.0007 0.4055 0.3
H H16 4 0.2559 0.0165 0.3652 0.7
H H17 4 0.2710 0.6160 0.7460 0.3
H H18 4 0.2825 0.0830 0.0118 1.0
H H19 4 0.2992 0.5660 0.7622 0.7
H H20 4 0.3115 0.5989 0.9744 0.3
H H21 4 0.3307 0.5654 0.9197 0.7
H H22 4 0.3315 0.7215 0.1955 1.0
H H23 4 0.3344 0.2478 0.3768 1.0
H H24 4 0.3755 0.2131 0.7482 1.0
H H25 4 0.3813 0.5157 0.1850 1.0
H H26 4 0.4331 0.1055 0.4839 1.0
H H27 4 0.4407 0.6419 0.5652 1.0
H H28 4 0.4438 0.1754 0.0190 1.0
H H29 4 0.4710 0.1158 0.3463 1.0
H H30 4 0.4781 0.6435 0.0122 1.0
H H31 4 0.4814 0.6600 0.7166 1.0
H H32 4 0.4973 0.0391 0.8708 1.0
C C33 4 0.0576 0.0687 0.8418 1.0
C C34 4 0.0844 0.1397 0.7220 1.0
C C35 4 0.1308 0.0512 0.6410 1.0
C C36 4 0.1308 0.2410 0.2692 1.0
C C37 4 0.1577 0.6774 0.7767 1.0
C C38 4 0.2338 0.6782 0.8754 0.7
C C39 4 0.2464 0.6735 0.8061 0.3
C C40 4 0.2585 0.5894 0.9312 0.3
C C41 4 0.2604 0.5990 0.4485 1.0
C C42 4 0.2743 0.6921 0.3575 1.0
C C43 4 0.2844 0.5630 0.8537 0.7
C C44 4 0.2921 0.0220 0.9450 1.0
C C45 4 0.3204 0.6590 0.2599 1.0
C C46 4 0.3373 0.0571 0.8470 1.0
C C47 4 0.3507 0.5362 0.2543 1.0
C C48 4 0.3708 0.1906 0.8433 1.0
C C49 4 0.4486 0.2067 0.9256 1.0
C C50 4 0.4706 0.1520 0.4369 1.0
C C51 4 0.4886 0.6303 0.6257 1.0
N N52 4 0.0156 0.1828 0.6296 1.0
O O53 4 0.0084 0.1454 0.9115 1.0
O O54 4 0.0854 0.5527 0.0830 1.0
O O55 4 0.1177 0.7236 0.2843 1.0
O O56 4 0.1343 0.5800 0.7104 1.0
O O57 4 0.1516 0.1743 0.1556 1.0
]
|
[0.217,0.141,0.509,0.405,0.426,0.113,0.315,0.308,0.574,0.259,0.491,0.66,0.198,0.327,0.855,0.185,0.264,0.241,0.38,0.733,1.0,0.932,0.624,0.607,0.592,0.552,0.533,0.45,0.436,0.413,0.356,0.35,0.317,0.313,0.313,0.303,0.293,0.269,0.268,0.237]
|
COD
|
2229257
|
C15H34INO11
|
data_[H136C60I4N4O44]
loop_
_atom_type_symbol
_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 [13.1180]
_cell_length_b [8.4229]
_cell_length_c [22.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H34C15INO11]
_chemical_formula_sum '[H136 C60 I4 N4 O44]'
_cell_volume [2274.8745]
_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 0.0063 0.5404 0.6252 1.0
H H1 4 0.0147 0.5799 0.7330 1.0
H H2 4 0.0274 0.0656 0.5667 1.0
H H3 4 0.0518 0.2447 0.5859 1.0
H H4 4 0.0604 0.7437 0.0774 1.0
H H5 4 0.0672 0.5943 0.5439 1.0
H H6 4 0.0963 0.1670 0.5362 1.0
H H7 4 0.1072 0.7007 0.2916 1.0
H H8 4 0.1086 0.5067 0.1780 1.0
H H9 4 0.1129 0.6519 0.8362 1.0
H H10 4 0.1256 0.0288 0.1459 1.0
H H11 4 0.1270 0.0119 0.2552 1.0
H H12 4 0.1361 0.1720 0.6982 1.0
H H13 4 0.1953 0.7231 0.5079 1.0
H H14 4 0.2039 0.6222 0.0492 1.0
H H15 4 0.2559 0.7045 0.2232 1.0
H H16 4 0.2642 0.0280 0.7772 1.0
H H17 4 0.2770 0.7422 0.9159 1.0
H H18 4 0.2781 0.6061 0.3748 1.0
H H19 4 0.3123 0.6344 0.1843 1.0
H H20 4 0.3188 0.0962 0.1647 1.0
H H21 4 0.3262 0.1038 0.7360 1.0
H H22 4 0.3469 0.0792 0.2769 1.0
H H23 4 0.3674 0.6618 0.0330 1.0
H H24 4 0.3701 0.6565 0.2537 1.0
H H25 4 0.3801 0.6698 0.5656 1.0
H H26 4 0.3873 0.1368 0.0852 1.0
H H27 4 0.4102 0.2097 0.6286 1.0
H H28 4 0.4195 0.5178 0.6778 1.0
H H29 4 0.4449 0.6612 0.9105 1.0
H H30 4 0.4520 0.5267 0.7919 1.0
H H31 4 0.4540 0.1124 0.3833 1.0
H H32 4 0.4549 0.2275 0.8472 1.0
H H33 4 0.4571 0.6731 0.4450 1.0
C C34 4 0.0806 0.1491 0.5747 1.0
C C35 4 0.0830 0.5685 0.6374 1.0
C C36 4 0.0934 0.5923 0.7455 1.0
C C37 4 0.0982 0.6551 0.5838 1.0
C C38 4 0.1360 0.6926 0.8024 1.0
C C39 4 0.1627 0.0766 0.6843 1.0
C C40 4 0.2322 0.7290 0.0503 1.0
C C41 4 0.2704 0.0271 0.7349 1.0
C C42 4 0.3006 0.7164 0.3824 1.0
C C43 4 0.3523 0.7235 0.0657 1.0
C C44 4 0.3978 0.0926 0.1767 1.0
C C45 4 0.4229 0.7282 0.4040 1.0
C C46 4 0.4258 0.0819 0.2885 1.0
C C47 4 0.4281 0.1786 0.1282 1.0
C C48 4 0.4776 0.1622 0.3512 1.0
I I49 4 0.2250 0.2266 0.4220 1.0
N N50 4 0.3057 0.6331 0.2228 1.0
O O51 4 0.1168 0.6628 0.6939 1.0
O O52 4 0.1278 0.0779 0.4205 1.0
O O53 4 0.1787 0.1048 0.6268 1.0
O O54 4 0.1995 0.1101 0.9627 1.0
O O55 4 0.2020 0.2268 0.8416 1.0
O O56 4 0.2119 0.6804 0.5985 1.0
O O57 4 0.2523 0.6960 0.8250 1.0
O O58 4 0.3531 0.1407 0.4607 1.0
O O59 4 0.4055 0.6534 0.1277 1.0
O O60 4 0.4504 0.1619 0.2393 1.0
O O61 4 0.4587 0.6605 0.3568 1.0
]
|
[0.154,0.325,0.208,0.271,0.222,0.234,0.288,0.367,0.405,0.503,0.191,0.367,0.613,0.224,0.281,0.179,0.354,0.456,0.136,0.899,1.0,0.86,0.79,0.721,0.671,0.613,0.581,0.558,0.546,0.499,0.479,0.459,0.425,0.409,0.406,0.403,0.403,0.382,0.381,0.359]
|
COD
|
2015756
|
C76H66Fe6Mn3N2O14
|
data_[Mn3Fe6H66C76N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9891]
_cell_length_b [11.4986]
_cell_length_c [14.8928]
_cell_angle_alpha [82.3080]
_cell_angle_beta [83.4180]
_cell_angle_gamma [66.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3Fe6H66C76(NO7)2]
_chemical_formula_sum '[Mn3 Fe6 H66 C76 N2 O14]'
_cell_volume [1699.9116]
_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
[
Mn Mn0 2 0.4634 0.4036 0.1042 1.0
Mn Mn1 1 0.0000 0.5000 0.0000 1.0
Fe Fe2 2 0.1799 0.8776 0.6547 1.0
Fe Fe3 2 0.2095 0.4136 0.3646 1.0
Fe Fe4 2 0.4687 0.2105 0.7644 1.0
H H5 2 0.0063 0.6199 0.6811 1.0
H H6 2 0.0089 0.3643 0.6118 1.0
H H7 2 0.0135 0.8921 0.3042 1.0
H H8 2 0.0850 0.0758 0.3092 1.0
H H9 2 0.0853 0.7222 0.7703 1.0
H H10 2 0.0996 0.2605 0.4675 1.0
H H11 2 0.1073 0.8256 0.4991 1.0
H H12 2 0.1213 0.5145 0.5277 1.0
H H13 2 0.1414 0.6422 0.0778 1.0
H H14 2 0.1533 0.0257 0.4930 1.0
H H15 2 0.1599 0.6364 0.2550 1.0
H H16 2 0.1620 0.8333 0.0666 1.0
H H17 2 0.1820 0.0048 0.0531 1.0
H H18 2 0.1899 0.2018 0.0400 1.0
H H19 2 0.1967 0.3468 0.7882 1.0
H H20 2 0.2029 0.0225 0.7779 1.0
H H21 2 0.2220 0.5200 0.9050 1.0
H H22 2 0.2560 0.4260 0.9600 1.0
H H23 2 0.2732 0.8140 0.2394 1.0
H H24 2 0.2820 0.1512 0.6957 1.0
H H25 2 0.2849 0.6464 0.5850 1.0
H H26 2 0.3163 0.0119 0.2590 1.0
H H27 2 0.3450 0.4700 0.7370 1.0
H H28 2 0.3534 0.1703 0.4386 1.0
H H29 2 0.3648 0.9683 0.5767 1.0
H H30 2 0.3710 0.4410 0.4788 1.0
H H31 2 0.3945 0.5167 0.3117 1.0
H H32 2 0.4092 0.2301 0.2708 1.0
H H33 2 0.4210 0.1696 0.9478 1.0
H H34 2 0.4446 0.7299 0.6340 1.0
H H35 2 0.4782 0.1565 0.5903 1.0
H H36 2 0.4840 0.6451 0.3857 1.0
H H37 2 0.4971 0.9785 0.8547 1.0
C C38 2 0.0059 0.0816 0.2814 1.0
C C39 2 0.0061 0.0630 0.9945 1.0
C C40 2 0.0336 0.0195 0.7215 1.0
C C41 2 0.0757 0.7139 0.0501 1.0
C C42 2 0.0878 0.8072 0.7624 1.0
C C43 2 0.0884 0.8293 0.0441 1.0
C C44 2 0.0885 0.5965 0.3902 1.0
C C45 2 0.0895 0.3357 0.3274 1.0
C C46 2 0.1138 0.0755 0.0266 1.0
C C47 2 0.1174 0.1948 0.0183 1.0
C C48 2 0.1483 0.2685 0.4092 1.0
C C49 2 0.1532 0.9726 0.7662 1.0
C C50 2 0.1598 0.5296 0.4668 1.0
C C51 2 0.1813 0.5969 0.3168 1.0
C C52 2 0.1817 0.3828 0.1645 1.0
C C53 2 0.1817 0.8319 0.5257 1.0
C C54 2 0.1887 0.8393 0.7915 1.0
C C55 2 0.1958 0.3250 0.2589 1.0
C C56 2 0.2066 0.9415 0.5227 1.0
C C57 2 0.2719 0.3237 0.7424 1.0
C C58 2 0.2785 0.7345 0.5725 1.0
C C59 2 0.2885 0.2187 0.3933 1.0
C C60 2 0.2973 0.4897 0.4397 1.0
C C61 2 0.3103 0.5312 0.3481 1.0
C C62 2 0.3133 0.7486 0.8307 1.0
C C63 2 0.3188 0.2166 0.6908 1.0
C C64 2 0.3195 0.2519 0.3006 1.0
C C65 2 0.3216 0.9108 0.5693 1.0
C C66 2 0.3402 0.8407 0.2044 1.0
C C67 2 0.3534 0.3910 0.7138 1.0
C C68 2 0.3637 0.9504 0.2144 1.0
C C69 2 0.3653 0.7802 0.6002 1.0
C C70 2 0.4268 0.2189 0.6335 1.0
C C71 2 0.4306 0.7776 0.1325 1.0
C C72 2 0.4463 0.6572 0.0995 1.0
C C73 2 0.4477 0.3278 0.6467 1.0
C C74 2 0.4663 0.9558 0.1522 1.0
C C75 2 0.4924 0.1491 0.8992 1.0
N N76 2 0.0244 0.3004 0.9813 1.0
O O77 2 0.0672 0.4308 0.1357 1.0
O O78 2 0.1971 0.4721 0.9334 1.0
O O79 2 0.2846 0.3802 0.1166 1.0
O O80 2 0.3321 0.6327 0.8512 1.0
O O81 2 0.3820 0.5944 0.1401 1.0
O O82 2 0.4028 0.7858 0.8429 1.0
O O83 2 0.4744 0.3806 0.9687 1.0
]
|
[0.201,0.175,0.212,0.23,0.212,0.22,0.173,0.203,0.491,0.178,0.362,0.276,0.449,0.472,0.525,0.211,0.554,0.171,0.377,0.364,1.0,0.801,0.695,0.67,0.566,0.52,0.482,0.468,0.457,0.434,0.382,0.371,0.359,0.326,0.326,0.312,0.304,0.299,0.295,0.294]
|
COD
|
2238475
|
C19H16N2O5S
|
data_[H128C152S8N16O40]
loop_
_atom_type_symbol
_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 [15.6232]
_cell_length_b [15.0696]
_cell_length_c [20.5045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16C19SN2O5]
_chemical_formula_sum '[H128 C152 S8 N16 O40]'
_cell_volume [3700.0891]
_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 0.6071 0.8455 1.0
H H1 4 0.0171 0.1248 0.5966 1.0
H H2 4 0.0428 0.5516 0.5526 1.0
H H3 4 0.0691 0.2067 0.4458 1.0
H H4 4 0.0928 0.5733 0.9399 1.0
H H5 4 0.1050 0.7324 0.7544 1.0
H H6 4 0.1295 0.0847 0.0894 1.0
H H7 4 0.1325 0.7182 0.9871 1.0
H H8 4 0.1370 0.0978 0.9126 1.0
H H9 4 0.1517 0.1468 0.2335 1.0
H H10 4 0.1678 0.6987 0.9319 1.0
H H11 4 0.1750 0.0613 0.5985 1.0
H H12 4 0.1787 0.0073 0.9493 1.0
H H13 4 0.1872 0.1484 0.8166 1.0
H H14 4 0.2272 0.6519 0.3297 1.0
H H15 4 0.2344 0.2307 0.8019 1.0
H H16 4 0.2453 0.0238 0.6912 1.0
H H17 4 0.2831 0.1110 0.6743 1.0
H H18 4 0.2985 0.1934 0.8941 1.0
H H19 4 0.3223 0.0946 0.1862 1.0
H H20 4 0.3226 0.2250 0.0558 1.0
H H21 4 0.3288 0.5987 0.2523 1.0
H H22 4 0.3499 0.1836 0.5918 1.0
H H23 4 0.3723 0.5676 0.5603 1.0
H H24 4 0.4079 0.5116 0.0422 1.0
H H25 4 0.4151 0.6788 0.4347 1.0
H H26 4 0.4276 0.5314 0.7485 1.0
H H27 4 0.4278 0.1503 0.8639 1.0
H H28 4 0.4472 0.5588 0.5344 1.0
H H29 4 0.4552 0.6957 0.5868 1.0
H H30 4 0.4832 0.6783 0.9667 1.0
H H31 4 0.4872 0.1507 0.8248 1.0
C C32 4 0.0041 0.0792 0.1703 1.0
C C33 4 0.0287 0.0074 0.8451 1.0
C C34 4 0.0433 0.6201 0.9024 1.0
C C35 4 0.0738 0.6439 0.3915 1.0
C C36 4 0.0874 0.2010 0.4109 1.0
C C37 4 0.1046 0.7039 0.9303 1.0
C C38 4 0.1158 0.1566 0.3135 1.0
C C39 4 0.1189 0.1073 0.2502 1.0
C C40 4 0.1202 0.5476 0.5917 1.0
C C41 4 0.1521 0.5566 0.7723 1.0
C C42 4 0.1611 0.2358 0.3516 1.0
C C43 4 0.1721 0.0334 0.1138 1.0
C C44 4 0.1809 0.7211 0.7968 1.0
C C45 4 0.1846 0.6229 0.6284 1.0
C C46 4 0.1849 0.7176 0.1388 1.0
C C47 4 0.1926 0.0259 0.2922 1.0
C C48 4 0.2205 0.6337 0.8148 1.0
C C49 4 0.2261 0.2038 0.8400 1.0
C C50 4 0.2490 0.0539 0.6518 1.0
C C51 4 0.2537 0.7099 0.3417 1.0
C C52 4 0.2876 0.0395 0.1721 1.0
C C53 4 0.3000 0.6189 0.6875 1.0
C C54 4 0.3049 0.7200 0.1998 1.0
C C55 4 0.3124 0.0392 0.3572 1.0
C C56 4 0.3170 0.0002 0.6384 1.0
C C57 4 0.3339 0.6196 0.8784 1.0
C C58 4 0.3503 0.5358 0.7087 1.0
C C59 4 0.3573 0.7018 0.7231 1.0
C C60 4 0.3645 0.5805 0.1733 1.0
C C61 4 0.3664 0.7261 0.4048 1.0
C C62 4 0.3673 0.6337 0.2376 1.0
C C63 4 0.3900 0.5224 0.0769 1.0
C C64 4 0.4073 0.6890 0.9239 1.0
C C65 4 0.4488 0.5665 0.5822 1.0
C C66 4 0.4520 0.0848 0.1166 1.0
C C67 4 0.4699 0.2347 0.1626 1.0
C C68 4 0.4842 0.6528 0.3195 1.0
C C69 4 0.4986 0.1472 0.8767 1.0
S S70 4 0.0491 0.1114 0.3471 1.0
S S71 4 0.4290 0.6178 0.1355 1.0
N N72 4 0.1262 0.0415 0.9099 1.0
N N73 4 0.1443 0.2386 0.9074 1.0
N N74 4 0.3336 0.0335 0.5842 1.0
N N75 4 0.3690 0.2381 0.5956 1.0
O O76 4 0.0307 0.7266 0.3717 1.0
O O77 4 0.0405 0.5748 0.7093 1.0
O O78 4 0.1285 0.7028 0.6047 1.0
O O79 4 0.1285 0.6512 0.1140 1.0
O O80 4 0.1696 0.6302 0.4567 1.0
O O81 4 0.3590 0.0923 0.0488 1.0
O O82 4 0.3596 0.1098 0.3784 1.0
O O83 4 0.3781 0.5350 0.8988 1.0
O O84 4 0.4711 0.6937 0.7838 1.0
O O85 4 0.4916 0.5078 0.3587 1.0
]
|
[0.291,0.251,0.287,0.247,0.291,0.284,0.252,0.284,0.125,0.366,0.199,0.474,0.466,0.397,0.335,0.366,0.599,0.314,0.162,0.534,1.0,0.49,0.164,0.157,0.115,0.091,0.08,0.077,0.076,0.074,0.072,0.06,0.057,0.057,0.056,0.054,0.052,0.051,0.051,0.049]
|
COD
|
2215732
|
C33H37CeCl3N4O4
|
data_[Ce4H148C132N16Cl12O16]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4930]
_cell_length_b [14.1990]
_cell_length_c [21.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeH37C33N4Cl3O4]
_chemical_formula_sum '[Ce4 H148 C132 N16 Cl12 O16]'
_cell_volume [3481.8983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2458 0.6003 0.7507 1.0
H H1 4 0.0009 0.7398 0.4808 1.0
H H2 4 0.0192 0.5856 0.2348 1.0
H H3 4 0.0310 0.5253 0.2996 1.0
H H4 4 0.0311 0.1337 0.7460 1.0
H H5 4 0.0609 0.0637 0.6972 1.0
H H6 4 0.0654 0.1450 0.6021 1.0
H H7 4 0.0691 0.1676 0.2010 1.0
H H8 4 0.0868 0.5697 0.0838 1.0
H H9 4 0.1066 0.0542 0.4429 1.0
H H10 4 0.1120 0.0447 0.1478 1.0
H H11 4 0.1184 0.5026 0.8282 1.0
H H12 4 0.1200 0.1842 0.8757 1.0
H H13 4 0.1593 0.6545 0.4881 1.0
H H14 4 0.1647 0.1367 0.2697 1.0
H H15 4 0.2088 0.1768 0.4230 1.0
H H16 4 0.2238 0.1796 0.1595 1.0
H H17 4 0.2442 0.7367 0.6119 1.0
H H18 4 0.2460 0.1791 0.0533 1.0
H H19 4 0.2525 0.6804 0.4129 1.0
H H20 4 0.2609 0.6550 0.1269 1.0
H H21 4 0.2634 0.6900 0.2351 1.0
H H22 4 0.2886 0.6017 0.9949 1.0
H H23 4 0.3093 0.1133 0.9725 1.0
H H24 4 0.3207 0.1247 0.2161 1.0
H H25 4 0.3260 0.0553 0.5217 1.0
H H26 4 0.3908 0.5341 0.4926 1.0
H H27 4 0.3961 0.1665 0.3749 1.0
H H28 4 0.4111 0.6147 0.5900 1.0
H H29 4 0.4286 0.6639 0.9115 1.0
H H30 4 0.4294 0.6520 0.2252 1.0
H H31 4 0.4305 0.7099 0.0461 1.0
H H32 4 0.4338 0.6992 0.3335 1.0
H H33 4 0.4397 0.0513 0.8042 1.0
H H34 4 0.4433 0.1794 0.5817 1.0
H H35 4 0.4466 0.7426 0.7078 1.0
H H36 4 0.4508 0.2253 0.1762 1.0
H H37 4 0.4990 0.6287 0.8058 1.0
C C38 4 0.0013 0.5976 0.7957 1.0
C C39 4 0.0017 0.1807 0.5998 1.0
C C40 4 0.0232 0.0497 0.2427 1.0
C C41 4 0.0384 0.7493 0.9504 1.0
C C42 4 0.0407 0.7229 0.6339 1.0
C C43 4 0.0454 0.6194 0.0924 1.0
C C44 4 0.0515 0.6645 0.8535 1.0
C C45 4 0.0698 0.1099 0.4239 1.0
C C46 4 0.0768 0.2333 0.8833 1.0
C C47 4 0.1029 0.7014 0.1217 1.0
C C48 4 0.1085 0.1138 0.2275 1.0
C C49 4 0.1301 0.1829 0.4119 1.0
C C50 4 0.1319 0.7002 0.4544 1.0
C C51 4 0.1484 0.7168 0.8579 1.0
C C52 4 0.1878 0.7156 0.4092 1.0
C C53 4 0.2302 0.7124 0.1387 1.0
C C54 4 0.2547 0.1174 0.1745 1.0
C C55 4 0.2799 0.1199 0.0611 1.0
C C56 4 0.2917 0.0735 0.1212 1.0
C C57 4 0.3170 0.0810 0.0124 1.0
C C58 4 0.3411 0.5165 0.6328 1.0
C C59 4 0.3561 0.0575 0.7845 1.0
C C60 4 0.3591 0.5825 0.0260 1.0
C C61 4 0.3654 0.5067 0.5248 1.0
C C62 4 0.3778 0.5552 0.5833 1.0
C C63 4 0.3822 0.0106 0.5424 1.0
C C64 4 0.4142 0.7169 0.2335 1.0
C C65 4 0.4281 0.0277 0.3792 1.0
C C66 4 0.4442 0.6465 0.0573 1.0
C C67 4 0.4509 0.1209 0.3955 1.0
C C68 4 0.4678 0.7388 0.3082 1.0
C C69 4 0.4878 0.6433 0.8948 1.0
C C70 4 0.4884 0.0409 0.5896 1.0
N N71 4 0.0824 0.5284 0.7864 1.0
N N72 4 0.1664 0.0594 0.1888 1.0
N N73 4 0.2900 0.7327 0.2120 1.0
N N74 4 0.4504 0.6618 0.8209 1.0
Cl Cl75 4 0.2955 0.5237 0.3232 1.0
Cl Cl76 4 0.3114 0.0361 0.6971 1.0
Cl Cl77 4 0.3195 0.1702 0.7980 1.0
O O78 4 0.0947 0.6421 0.6611 1.0
O O79 4 0.2017 0.7046 0.8139 1.0
O O80 4 0.3267 0.5005 0.8337 1.0
O O81 4 0.3570 0.5629 0.6912 1.0
]
|
[0.211,0.1,0.205,0.225,0.299,0.336,0.285,0.368,0.147,0.389,0.367,0.323,0.205,0.296,0.162,0.359,0.456,0.107,0.352,0.488,1.0,0.972,0.568,0.551,0.488,0.399,0.392,0.386,0.378,0.357,0.351,0.339,0.337,0.336,0.317,0.301,0.287,0.278,0.269,0.265]
|
COD
|
2217354
|
C4Br18Dy10
|
data_[Dy20C8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7399]
_cell_length_b [16.3398]
_cell_length_c [13.2469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy5C2Br9]
_chemical_formula_sum '[Dy20 C8 Br36]'
_cell_volume [1809.5733]
_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
[
Dy Dy0 4 0.1343 0.0576 0.1860 1.0
Dy Dy1 4 0.2786 0.1863 0.4454 1.0
Dy Dy2 4 0.3356 0.5454 0.9613 1.0
Dy Dy3 4 0.4912 0.1631 0.2771 1.0
Dy Dy4 4 0.4994 0.5562 0.7367 1.0
C C5 4 0.3686 0.0891 0.3788 1.0
C C6 4 0.4262 0.0309 0.3277 1.0
Br Br7 4 0.0172 0.6815 0.2553 1.0
Br Br8 4 0.0228 0.5669 0.7608 1.0
Br Br9 4 0.1830 0.5587 0.5392 1.0
Br Br10 4 0.1888 0.0656 0.5565 1.0
Br Br11 4 0.1924 0.1835 0.0598 1.0
Br Br12 4 0.2100 0.6772 0.0316 1.0
Br Br13 4 0.3982 0.1912 0.8575 1.0
Br Br14 4 0.4042 0.5693 0.3509 1.0
Br Br15 4 0.4137 0.6973 0.8315 1.0
]
|
[0.242,0.405,0.729,0.485,0.468,0.569,0.837,0.704,0.539,0.861,0.493,0.919,0.849,0.895,0.639,0.907,0.918,0.242,0.424,0.887,1.0,0.98,0.553,0.55,0.48,0.461,0.358,0.324,0.245,0.24,0.229,0.166,0.157,0.145,0.138,0.129,0.111,0.082,0.076,0.072]
|
COD
|
2213245
|
C19H15FI2N2O4
|
data_[H120C152I16N16O32F8]
loop_
_atom_type_symbol
_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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1180]
_cell_length_b [13.9260]
_cell_length_c [14.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H15C19I2N2O4F]
_chemical_formula_sum '[H120 C152 I16 N16 O32 F8]'
_cell_volume [4031.0562]
_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 0.0532 0.3449 0.8344 1.0
H H1 8 0.0635 0.1822 0.4656 1.0
H H2 8 0.0705 0.5503 0.3186 1.0
H H3 8 0.0710 0.1218 0.3837 1.0
H H4 8 0.0733 0.3417 0.2347 1.0
H H5 8 0.0745 0.3890 0.5768 1.0
H H6 8 0.1151 0.7577 0.4788 1.0
H H7 8 0.1446 0.4449 0.6373 1.0
H H8 8 0.1459 0.2607 0.4509 1.0
H H9 8 0.1799 0.2538 0.6277 1.0
H H10 8 0.1853 0.1646 0.4643 1.0
H H11 8 0.2100 0.7189 0.3581 1.0
H H12 8 0.2283 0.3995 0.3255 1.0
H H13 8 0.2442 0.1368 0.7439 1.0
H H14 8 0.2448 0.2542 0.6200 1.0
C C15 8 0.0774 0.0357 0.0051 1.0
C C16 8 0.0813 0.3219 0.1830 1.0
C C17 8 0.0818 0.3867 0.1143 1.0
C C18 8 0.0862 0.5241 0.9793 1.0
C C19 8 0.0866 0.3966 0.8686 1.0
C C20 8 0.0928 0.3582 0.0361 1.0
C C21 8 0.0931 0.2261 0.1729 1.0
C C22 8 0.0948 0.1424 0.4576 1.0
C C23 8 0.0955 0.4511 0.5838 1.0
C C24 8 0.1060 0.1951 0.0982 1.0
C C25 8 0.1061 0.2619 0.0293 1.0
C C26 8 0.1161 0.0573 0.5290 1.0
C C27 8 0.1556 0.3625 0.8907 1.0
C C28 8 0.1595 0.1994 0.4877 1.0
C C29 8 0.1654 0.7084 0.3419 1.0
C C30 8 0.1757 0.0491 0.6224 1.0
C C31 8 0.1811 0.9511 0.6655 1.0
C C32 8 0.2052 0.2164 0.6053 1.0
C C33 8 0.2311 0.1238 0.6715 1.0
I I34 8 0.0858 0.2013 0.7297 1.0
I I35 8 0.2427 0.4399 0.0088 1.0
N N36 8 0.0880 0.4271 0.9618 1.0
N N37 8 0.1198 0.0961 0.0913 1.0
O O38 8 0.0223 0.0573 0.9271 1.0
O O39 8 0.0669 0.4810 0.1219 1.0
O O40 8 0.0808 0.4150 0.4174 1.0
O O41 8 0.2286 0.9158 0.7464 1.0
F F42 8 0.0920 0.1603 0.2385 1.0
]
|
[0.601,0.507,0.271,0.386,0.46,0.309,0.339,0.95,0.842,0.368,0.317,0.433,0.516,0.352,0.384,0.566,0.851,0.895,0.336,0.698,1.0,0.573,0.401,0.387,0.373,0.321,0.308,0.257,0.251,0.248,0.246,0.224,0.214,0.196,0.194,0.184,0.184,0.179,0.176,0.174]
|
COD
|
2236845
|
C5H7N3
|
data_[H56C40N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.1447]
_cell_length_b [12.8030]
_cell_length_c [11.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C5N3]
_chemical_formula_sum '[H56 C40 N24]'
_cell_volume [1046.8878]
_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 0.0100 0.5337 0.6159 1.0
H H1 8 0.0971 0.6712 0.7808 1.0
H H2 8 0.1100 0.0333 0.5889 1.0
H H3 8 0.1111 0.2364 0.0350 1.0
H H4 8 0.1480 0.0701 0.9559 1.0
H H5 8 0.1740 0.0190 0.7075 1.0
H H6 8 0.1952 0.6567 0.2955 1.0
C C7 8 0.0186 0.1841 0.8809 1.0
C C8 8 0.0490 0.2423 0.4677 1.0
C C9 8 0.0746 0.7178 0.7200 1.0
C C10 8 0.0970 0.6108 0.1360 1.0
C C11 8 0.1330 0.6798 0.2290 1.0
N N12 8 0.0061 0.6415 0.0395 1.0
N N13 8 0.0843 0.0795 0.8890 1.0
N N14 8 0.1654 0.5090 0.1376 1.0
]
|
[0.172,0.3,0.591,0.234,0.336,0.231,0.327,0.957,0.505,0.58,0.448,0.154,0.463,0.729,0.491,0.428,0.29,0.943,0.492,0.333,1.0,0.741,0.557,0.371,0.364,0.319,0.175,0.161,0.15,0.142,0.14,0.134,0.127,0.126,0.121,0.114,0.108,0.105,0.099,0.093]
|
COD
|
2215384
|
C22H24N2
|
data_[H96C88N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8110]
_cell_length_b [10.9710]
_cell_length_c [11.9950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C11N]
_chemical_formula_sum '[H96 C88 N8]'
_cell_volume [1813.3224]
_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 0.0083 0.5350 0.2033 1.0
H H1 4 0.0094 0.0928 0.8601 1.0
H H2 4 0.0122 0.1243 0.4905 1.0
H H3 4 0.0862 0.6188 0.7192 1.0
H H4 4 0.0930 0.5397 0.6079 1.0
H H5 4 0.0969 0.2395 0.1089 1.0
H H6 4 0.1179 0.1844 0.3268 1.0
H H7 4 0.1552 0.6317 0.0315 1.0
H H8 4 0.1553 0.0477 0.3475 1.0
H H9 4 0.1767 0.1169 0.2344 1.0
H H10 4 0.2155 0.0642 0.6123 1.0
H H11 4 0.2241 0.0302 0.9132 1.0
H H12 4 0.2908 0.6103 0.5765 1.0
H H13 4 0.2943 0.7493 0.1126 1.0
H H14 4 0.3014 0.2069 0.5156 1.0
H H15 4 0.3058 0.6265 0.8347 1.0
H H16 4 0.3069 0.5865 0.9631 1.0
H H17 4 0.3102 0.6653 0.3892 1.0
H H18 4 0.3887 0.6870 0.5683 1.0
H H19 4 0.3991 0.6539 0.9174 1.0
H H20 4 0.4259 0.1213 0.0236 1.0
H H21 4 0.4520 0.5179 0.1760 1.0
H H22 4 0.4581 0.1603 0.4138 1.0
H H23 4 0.4685 0.0018 0.8710 1.0
C C24 4 0.0203 0.6497 0.3383 1.0
C C25 4 0.0222 0.6831 0.9695 1.0
C C26 4 0.0281 0.2360 0.1013 1.0
C C27 4 0.0343 0.0574 0.2357 1.0
C C28 4 0.0527 0.5589 0.6697 1.0
C C29 4 0.1216 0.6876 0.9823 1.0
C C30 4 0.1222 0.6462 0.3530 1.0
C C31 4 0.1296 0.1060 0.2911 1.0
C C32 4 0.1747 0.7272 0.4244 1.0
C C33 4 0.2206 0.0242 0.8340 1.0
C C34 4 0.2597 0.1181 0.6513 1.0
C C35 4 0.2739 0.1127 0.7688 1.0
C C36 4 0.2849 0.7276 0.4408 1.0
C C37 4 0.3103 0.2015 0.5947 1.0
C C38 4 0.3176 0.6906 0.5603 1.0
C C39 4 0.3281 0.6486 0.9114 1.0
C C40 4 0.3764 0.2198 0.1546 1.0
C C41 4 0.3859 0.2312 0.2726 1.0
C C42 4 0.4321 0.1304 0.1026 1.0
C C43 4 0.4511 0.1536 0.3347 1.0
C C44 4 0.4943 0.0576 0.1648 1.0
C C45 4 0.4959 0.5692 0.2185 1.0
N N46 4 0.1701 0.5599 0.2861 1.0
N N47 4 0.3340 0.1850 0.8284 1.0
]
|
[0.192,0.258,0.328,0.318,0.225,0.169,0.197,0.293,0.164,0.23,0.665,0.258,0.143,0.304,0.452,0.334,0.554,0.301,0.293,0.235,1.0,0.907,0.758,0.724,0.643,0.575,0.568,0.463,0.447,0.385,0.378,0.375,0.36,0.358,0.343,0.332,0.328,0.311,0.306,0.299]
|
COD
|
2217623
|
C22H28Br2O2
|
data_[H224C176Br16O16]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [14.6610]
_cell_length_b [13.4080]
_cell_length_c [22.4890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C11BrO]
_chemical_formula_sum '[H224 C176 Br16 O16]'
_cell_volume [4395.7047]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0029 0.0619 0.1923 0.5
H H1 8 0.0123 0.0314 0.0381 0.5
H H2 8 0.0193 0.4157 0.0879 1.0
H H3 8 0.0265 0.0310 0.6318 0.5
H H4 8 0.0339 0.1806 0.0272 0.5
H H5 8 0.0343 0.1442 0.0214 0.5
H H6 8 0.0353 0.4495 0.1564 1.0
H H7 8 0.0424 0.0346 0.1915 0.5
H H8 8 0.0431 0.2232 0.4343 0.5
H H9 8 0.0465 0.1654 0.3264 0.5
H H10 8 0.0502 0.4111 0.8108 1.0
H H11 8 0.0526 0.0895 0.7603 0.5
H H12 8 0.0527 0.1131 0.4618 0.5
H H13 8 0.0559 0.4744 0.6047 1.0
H H14 8 0.0584 0.0134 0.5731 0.5
H H15 8 0.0587 0.3092 0.7130 0.5
H H16 8 0.0635 0.2177 0.4070 0.5
H H17 8 0.0636 0.1699 0.3418 0.5
H H18 8 0.0667 0.3418 0.8689 1.0
H H19 8 0.0716 0.2264 0.6634 0.5
H H20 8 0.0726 0.1621 0.8167 0.5
H H21 8 0.0732 0.3985 0.9596 1.0
H H22 8 0.0784 0.0651 0.3612 0.5
H H23 8 0.0798 0.2035 0.2231 1.0
H H24 8 0.0927 0.4302 0.2794 1.0
H H25 8 0.0965 0.1050 0.3999 0.5
H H26 8 0.1009 0.1951 0.7528 0.5
H H27 8 0.1027 0.4902 0.4788 1.0
H H28 8 0.1045 0.2042 0.7322 0.5
H H29 8 0.1119 0.0082 0.6388 0.5
H H30 8 0.1162 0.0699 0.0441 0.5
H H31 8 0.1272 0.0078 0.1551 0.5
H H32 8 0.1523 0.3908 0.8412 1.0
H H33 8 0.1526 0.0473 0.0845 0.5
H H34 8 0.1692 0.2263 0.0600 1.0
H H35 8 0.1755 0.4360 0.9539 1.0
H H36 8 0.1760 0.4450 0.7105 0.5
H H37 8 0.1790 0.0628 0.2830 0.5
H H38 8 0.2154 0.3937 0.4469 1.0
H H39 8 0.2208 0.4792 0.7249 0.5
H H40 8 0.2209 0.0955 0.2794 0.5
H H41 8 0.2306 0.4214 0.6542 0.5
H H42 8 0.2469 0.0319 0.3405 0.5
C C43 8 0.0094 0.1633 0.4442 0.5
C C44 8 0.0157 0.4717 0.1155 1.0
C C45 8 0.0257 0.1015 0.3413 0.5
C C46 8 0.0443 0.1205 0.1140 1.0
C C47 8 0.0525 0.0886 0.0483 0.5
C C48 8 0.0535 0.1565 0.3834 0.5
C C49 8 0.0617 0.0241 0.1516 0.5
C C50 8 0.0819 0.4910 0.8881 1.0
C C51 8 0.0883 0.4008 0.8488 1.0
C C52 8 0.0955 0.1385 0.7798 0.5
C C53 8 0.0962 0.0287 0.1015 0.5
C C54 8 0.0985 0.2557 0.7011 0.5
C C55 8 0.1108 0.4558 0.9505 1.0
C C56 8 0.1137 0.2008 0.1382 1.0
C C57 8 0.1210 0.2306 0.1975 1.0
C C58 8 0.1377 0.3991 0.3068 1.0
C C59 8 0.1447 0.4273 0.3670 1.0
C C60 8 0.1731 0.2445 0.1010 1.0
C C61 8 0.1871 0.2995 0.2210 1.0
C C62 8 0.1947 0.3267 0.2857 1.0
C C63 8 0.2089 0.3769 0.4057 1.0
C C64 8 0.2209 0.4007 0.6949 0.5
C C65 8 0.2269 0.0158 0.2987 0.5
C C66 8 0.2365 0.1971 0.6143 1.0
C C67 8 0.2374 0.3137 0.1235 1.0
C C68 8 0.2414 0.2218 0.6739 1.0
C C69 8 0.2462 0.3409 0.1834 1.0
Br Br70 8 0.1511 0.2640 0.5585 1.0
Br Br71 8 0.1831 0.1281 0.9282 1.0
O O72 8 0.1857 0.2948 0.6937 1.0
O O73 8 0.1887 0.0905 0.7945 1.0
]
|
[0.27,0.358,0.476,0.355,0.615,0.704,0.2,0.423,0.438,0.276,0.365,0.308,0.2,0.271,0.637,0.493,0.324,0.265,0.176,0.308,1.0,0.778,0.666,0.616,0.543,0.505,0.503,0.483,0.451,0.431,0.409,0.39,0.386,0.373,0.354,0.353,0.342,0.337,0.334,0.316]
|
COD
|
2108832
|
C19H17N3O2
|
data_[H136C152N24O16]
loop_
_atom_type_symbol
_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 [10.6548]
_cell_length_b [12.6232]
_cell_length_c [25.0400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C19N3O2]
_chemical_formula_sum '[H136 C152 N24 O16]'
_cell_volume [3083.3841]
_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 0.0031 0.2391 0.2842 1.0
H H1 4 0.0180 0.1459 0.7018 1.0
H H2 4 0.0340 0.1364 0.5835 1.0
H H3 4 0.0502 0.5341 0.2237 1.0
H H4 4 0.0927 0.6352 0.1111 1.0
H H5 4 0.1082 0.2218 0.1508 1.0
H H6 4 0.1117 0.1624 0.4617 1.0
H H7 4 0.1269 0.5960 0.5566 1.0
H H8 4 0.1342 0.2409 0.3450 1.0
H H9 4 0.1672 0.1157 0.7050 1.0
H H10 4 0.1767 0.7058 0.9775 1.0
H H11 4 0.1874 0.0513 0.3158 1.0
H H12 4 0.1888 0.2299 0.2603 1.0
H H13 4 0.1948 0.2211 0.0798 1.0
H H14 4 0.1969 0.5129 0.2751 1.0
H H15 4 0.2163 0.5020 0.8778 1.0
H H16 4 0.2329 0.6298 0.8105 1.0
H H17 4 0.2606 0.1357 0.0176 1.0
H H18 4 0.2659 0.1758 0.8042 1.0
H H19 4 0.2701 0.7372 0.1368 1.0
H H20 4 0.2814 0.6319 0.4100 1.0
H H21 4 0.3474 0.1476 0.4000 1.0
H H22 4 0.3549 0.5624 0.8052 1.0
H H23 4 0.3638 0.6696 0.9071 1.0
H H24 4 0.3823 0.1649 0.9754 1.0
H H25 4 0.3937 0.0778 0.1993 1.0
H H26 4 0.3959 0.2380 0.7102 1.0
H H27 4 0.3971 0.1284 0.3486 1.0
H H28 4 0.4192 0.6115 0.3581 1.0
H H29 4 0.4364 0.6600 0.7072 1.0
H H30 4 0.4392 0.0256 0.7312 1.0
H H31 4 0.4559 0.6965 0.8717 1.0
H H32 4 0.4576 0.5452 0.6336 1.0
H H33 4 0.4790 0.6843 0.5766 1.0
C C34 4 0.0183 0.0211 0.4324 1.0
C C35 4 0.0210 0.6274 0.6340 1.0
C C36 4 0.0374 0.0207 0.7984 1.0
C C37 4 0.0390 0.5899 0.9381 1.0
C C38 4 0.0634 0.0635 0.1473 1.0
C C39 4 0.0707 0.5299 0.6186 1.0
C C40 4 0.0835 0.2183 0.8089 1.0
C C41 4 0.1030 0.0158 0.7552 1.0
C C42 4 0.1110 0.1222 0.7281 1.0
C C43 4 0.1114 0.1573 0.1319 1.0
C C44 4 0.1230 0.5315 0.5754 1.0
C C45 4 0.1245 0.0878 0.4650 1.0
C C46 4 0.1628 0.1568 0.0897 1.0
C C47 4 0.1639 0.6312 0.9747 1.0
C C48 4 0.1690 0.0619 0.0606 1.0
C C49 4 0.1752 0.2019 0.7768 1.0
C C50 4 0.2293 0.5228 0.1359 1.0
C C51 4 0.2391 0.5111 0.4846 1.0
C C52 4 0.2503 0.0461 0.5026 1.0
C C53 4 0.2583 0.0169 0.3503 1.0
C C54 4 0.2724 0.5640 0.0078 1.0
C C55 4 0.3106 0.5819 0.8318 1.0
C C56 4 0.3199 0.0140 0.9486 1.0
C C57 4 0.3305 0.5678 0.4131 1.0
C C58 4 0.3362 0.5951 0.1776 1.0
C C59 4 0.3372 0.7046 0.1703 1.0
C C60 4 0.3598 0.1163 0.5384 1.0
C C61 4 0.3769 0.0925 0.3794 1.0
C C62 4 0.3904 0.1083 0.9520 1.0
C C63 4 0.4125 0.5558 0.3823 1.0
C C64 4 0.4128 0.6381 0.8847 1.0
C C65 4 0.4367 0.7346 0.7121 1.0
C C66 4 0.4380 0.5491 0.2263 1.0
C C67 4 0.4625 0.1104 0.2323 1.0
C C68 4 0.4631 0.2194 0.2388 1.0
C C69 4 0.4729 0.1199 0.9210 1.0
C C70 4 0.4847 0.0377 0.8868 1.0
C C71 4 0.4920 0.5434 0.0777 1.0
N N72 4 0.0103 0.0667 0.1897 1.0
N N73 4 0.0348 0.1176 0.8246 1.0
N N74 4 0.1050 0.5682 0.1065 1.0
N N75 4 0.2245 0.0699 0.0181 1.0
N N76 4 0.3966 0.6070 0.0451 1.0
N N77 4 0.4785 0.0662 0.5766 1.0
O O78 4 0.0254 0.7152 0.6129 1.0
O O79 4 0.1935 0.6001 0.4844 1.0
O O80 4 0.2552 0.0711 0.6315 1.0
O O81 4 0.3525 0.2140 0.5372 1.0
]
|
[0.256,0.292,0.156,0.25,0.299,0.323,0.311,0.465,0.262,0.315,0.358,0.524,0.528,0.563,0.871,0.202,0.477,0.241,0.295,0.577,1.0,0.593,0.426,0.341,0.281,0.177,0.171,0.161,0.153,0.146,0.119,0.117,0.105,0.105,0.103,0.101,0.101,0.088,0.086,0.084]
|
COD
|
2237610
|
C19H14N2O2
|
data_[H56C76N8O8]
loop_
_atom_type_symbol
_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 [7.7021]
_cell_length_b [13.8713]
_cell_length_c [14.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C19(NO)2]
_chemical_formula_sum '[H56 C76 N8 O8]'
_cell_volume [1507.8412]
_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 0.0277 0.5755 0.9364 1.0
H H1 4 0.0568 0.0784 0.9643 1.0
H H2 4 0.0641 0.1489 0.2157 1.0
H H3 4 0.1690 0.6735 0.4877 1.0
H H4 4 0.2005 0.0738 0.7061 1.0
H H5 4 0.2647 0.1478 0.1099 1.0
H H6 4 0.2733 0.0725 0.8667 1.0
H H7 4 0.2840 0.7118 0.3417 1.0
H H8 4 0.3146 0.5749 0.0017 1.0
H H9 4 0.3498 0.7089 0.1793 1.0
H H10 4 0.4503 0.2095 0.4268 1.0
H H11 4 0.4654 0.0754 0.5945 1.0
H H12 4 0.4655 0.5779 0.7442 1.0
H H13 4 0.4930 0.0928 0.0362 1.0
C C14 4 0.0251 0.0785 0.8989 1.0
C C15 4 0.0649 0.5772 0.7975 1.0
C C16 4 0.1124 0.0751 0.7445 1.0
C C17 4 0.1143 0.5760 0.8971 1.0
C C18 4 0.1495 0.5819 0.6381 1.0
C C19 4 0.1560 0.0750 0.8401 1.0
C C20 4 0.1822 0.1606 0.2364 1.0
C C21 4 0.1991 0.5792 0.7390 1.0
C C22 4 0.2404 0.1791 0.3304 1.0
C C23 4 0.2713 0.6311 0.5057 1.0
C C24 4 0.2852 0.5756 0.9361 1.0
C C25 4 0.3025 0.1599 0.1737 1.0
C C26 4 0.3764 0.5778 0.7820 1.0
C C27 4 0.3893 0.6757 0.3615 1.0
C C28 4 0.4042 0.6298 0.4442 1.0
C C29 4 0.4139 0.1971 0.3629 1.0
C C30 4 0.4176 0.5761 0.8782 1.0
C C31 4 0.4674 0.6963 0.2006 1.0
C C32 4 0.4800 0.1769 0.2038 1.0
N N33 4 0.1139 0.1811 0.3980 1.0
N N34 4 0.2867 0.5815 0.5818 1.0
O O35 4 0.0405 0.6655 0.1308 1.0
O O36 4 0.1677 0.1991 0.4811 1.0
]
|
[0.294,0.285,0.25,0.586,0.264,0.21,0.215,0.437,0.17,0.296,0.914,0.452,0.516,0.591,0.318,0.269,0.203,0.155,0.365,0.893,1.0,0.371,0.218,0.209,0.167,0.163,0.148,0.142,0.129,0.118,0.097,0.093,0.087,0.087,0.084,0.084,0.082,0.08,0.072,0.065]
|
COD
|
2224412
|
C27H29NO11
|
data_[H116C108N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.1430]
_cell_length_b [9.1365]
_cell_length_c [22.3722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.9365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H29C27NO11]
_chemical_formula_sum '[H116 C108 N4 O44]'
_cell_volume [2492.7002]
_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 0.0193 0.7046 0.7157 1.0
H H1 4 0.0283 0.7288 0.9724 1.0
H H2 4 0.0370 0.1081 0.4606 1.0
H H3 4 0.0597 0.6565 0.5385 1.0
H H4 4 0.0820 0.1564 0.4176 1.0
H H5 4 0.0964 0.0983 0.7047 1.0
H H6 4 0.0968 0.5089 0.9468 1.0
H H7 4 0.1091 0.7087 0.7060 1.0
H H8 4 0.1294 0.2125 0.6691 1.0
H H9 4 0.1340 0.6221 0.7785 1.0
H H10 4 0.1352 0.7029 0.0630 1.0
H H11 4 0.1459 0.1577 0.0315 1.0
H H12 4 0.1478 0.2464 0.2466 1.0
H H13 4 0.1966 0.1731 0.3932 1.0
H H14 4 0.2099 0.0907 0.5821 1.0
H H15 4 0.2155 0.0035 0.1571 1.0
H H16 4 0.2247 0.0456 0.8828 1.0
H H17 4 0.2514 0.0150 0.4116 1.0
H H18 4 0.3032 0.1535 0.4026 1.0
H H19 4 0.3233 0.7031 0.9642 1.0
H H20 4 0.3537 0.1332 0.9902 1.0
H H21 4 0.3646 0.7383 0.2180 1.0
H H22 4 0.3732 0.0384 0.3002 1.0
H H23 4 0.3850 0.5440 0.6386 1.0
H H24 4 0.3871 0.7088 0.4432 1.0
H H25 4 0.4158 0.1154 0.5376 1.0
H H26 4 0.4507 0.6724 0.0128 1.0
H H27 4 0.4657 0.5007 0.2271 1.0
H H28 4 0.4917 0.2411 0.3125 1.0
C C29 4 0.0890 0.7230 0.5219 1.0
C C30 4 0.0955 0.0938 0.4588 1.0
C C31 4 0.0980 0.7081 0.7442 1.0
C C32 4 0.0982 0.5456 0.4506 1.0
C C33 4 0.1277 0.6422 0.3430 1.0
C C34 4 0.1491 0.1740 0.7179 1.0
C C35 4 0.1776 0.0303 0.9460 1.0
C C36 4 0.1834 0.5116 0.3906 1.0
C C37 4 0.2070 0.1345 0.5398 1.0
C C38 4 0.2177 0.1973 0.0511 1.0
C C39 4 0.2660 0.1202 0.4214 1.0
C C40 4 0.2703 0.5028 0.2367 1.0
C C41 4 0.2795 0.0605 0.1805 1.0
C C42 4 0.2981 0.0665 0.5458 1.0
C C43 4 0.3078 0.1492 0.1380 1.0
C C44 4 0.3399 0.1502 0.5111 1.0
C C45 4 0.3442 0.1842 0.0249 1.0
C C46 4 0.3638 0.0804 0.2572 1.0
C C47 4 0.3814 0.5677 0.2916 1.0
C C48 4 0.3934 0.7476 0.9861 1.0
C C49 4 0.4016 0.0624 0.1517 1.0
C C50 4 0.4228 0.6792 0.2657 1.0
C C51 4 0.4396 0.1386 0.1112 1.0
C C52 4 0.4418 0.1842 0.2622 1.0
C C53 4 0.4671 0.5414 0.3686 1.0
C C54 4 0.4820 0.0735 0.9215 1.0
C C55 4 0.4999 0.5922 0.2592 1.0
N N56 4 0.2404 0.1353 0.0023 1.0
O O57 4 0.0024 0.5171 0.4097 1.0
O O58 4 0.0751 0.7288 0.3481 1.0
O O59 4 0.1444 0.6612 0.2916 1.0
O O60 4 0.1537 0.6409 0.5101 1.0
O O61 4 0.1988 0.5518 0.1710 1.0
O O62 4 0.2581 0.1114 0.7670 1.0
O O63 4 0.3316 0.5556 0.0729 1.0
O O64 4 0.3654 0.2287 0.6916 1.0
O O65 4 0.4204 0.1022 0.9326 1.0
O O66 4 0.4217 0.6402 0.5422 1.0
O O67 4 0.4981 0.7382 0.8377 1.0
]
|
[0.372,0.216,0.233,0.574,0.379,0.256,0.088,0.207,0.289,0.247,0.28,0.689,0.14,0.136,0.33,0.33,0.122,0.338,0.397,0.385,1.0,0.908,0.874,0.722,0.68,0.656,0.631,0.599,0.589,0.556,0.546,0.54,0.5,0.476,0.454,0.449,0.445,0.439,0.416,0.411]
|
COD
|
2013694
|
C8H8BrNO2Te
|
data_[Te8H64C64Br8N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.8910]
_cell_length_b [9.5820]
_cell_length_c [14.1750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TeH8C8BrNO2]
_chemical_formula_sum '[Te8 H64 C64 Br8 N8 O16]'
_cell_volume [2085.8205]
_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
[
Te Te0 8 0.0673 0.3994 0.4631 1.0
H H1 8 0.0853 0.0771 0.4435 1.0
H H2 8 0.1007 0.1719 0.8007 1.0
H H3 8 0.1158 0.1513 0.9226 1.0
H H4 8 0.1755 0.3323 0.1778 1.0
H H5 8 0.1956 0.0244 0.2896 1.0
H H6 8 0.1957 0.1684 0.9259 1.0
H H7 8 0.2310 0.1690 0.6942 1.0
H H8 8 0.2329 0.1972 0.2233 1.0
C C9 8 0.1093 0.1147 0.4103 1.0
C C10 8 0.1130 0.2573 0.4026 1.0
C C11 8 0.1380 0.1307 0.8806 1.0
C C12 8 0.1409 0.0270 0.3691 1.0
C C13 8 0.1493 0.3102 0.3528 1.0
C C14 8 0.1750 0.0842 0.3178 1.0
C C15 8 0.1798 0.2263 0.3068 1.0
C C16 8 0.2178 0.2763 0.2480 1.0
Br Br17 8 0.0171 0.2134 0.5358 1.0
N N18 8 0.1533 0.4604 0.3488 1.0
O O19 8 0.1222 0.4696 0.8891 1.0
O O20 8 0.1859 0.5186 0.3111 1.0
]
|
[0.508,0.35,0.439,0.731,0.515,0.377,0.793,0.632,0.437,0.67,0.762,0.293,0.183,0.274,0.249,0.465,0.532,0.509,0.42,0.35,1.0,0.208,0.2,0.166,0.137,0.126,0.124,0.123,0.121,0.115,0.115,0.114,0.11,0.106,0.101,0.096,0.094,0.09,0.09,0.09]
|
COD
|
2207834
|
C24H27NO3
|
data_[H216C192N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.8410]
_cell_length_b [20.5840]
_cell_length_c [22.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H27C24NO3]
_chemical_formula_sum '[H216 C192 N8 O24]'
_cell_volume [4066.2314]
_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 0.0041 0.6840 0.3895 1.0
H H1 8 0.0072 0.5600 0.5501 1.0
H H2 8 0.0073 0.6784 0.4966 1.0
H H3 8 0.0090 0.7279 0.1818 1.0
H H4 8 0.0236 0.0556 0.8794 1.0
H H5 8 0.0536 0.5755 0.3680 1.0
H H6 8 0.0553 0.7045 0.7130 1.0
H H7 8 0.0579 0.0264 0.2151 1.0
H H8 8 0.0767 0.1009 0.5963 1.0
H H9 8 0.0931 0.2125 0.6374 1.0
H H10 8 0.0958 0.5680 0.1458 1.0
H H11 8 0.1114 0.6348 0.9762 1.0
H H12 8 0.1160 0.0519 0.7131 1.0
H H13 8 0.1379 0.0203 0.3735 1.0
H H14 8 0.1577 0.0754 0.9240 1.0
H H15 8 0.1642 0.7469 0.0998 1.0
H H16 8 0.1722 0.2027 0.7011 1.0
H H17 8 0.1724 0.2379 0.4900 1.0
H H18 8 0.1817 0.2161 0.3804 1.0
H H19 8 0.1984 0.7266 0.8931 1.0
H H20 8 0.2117 0.0532 0.5761 1.0
H H21 8 0.2162 0.0870 0.2772 1.0
H H22 8 0.2213 0.6243 0.0703 1.0
H H23 8 0.2229 0.0337 0.7684 1.0
H H24 8 0.2298 0.5910 0.7237 1.0
H H25 8 0.2316 0.6953 0.2553 1.0
H H26 8 0.2487 0.0309 0.4676 1.0
C C27 8 0.0061 0.1502 0.9096 1.0
C C28 8 0.0120 0.0998 0.1572 1.0
C C29 8 0.0357 0.7261 0.6742 1.0
C C30 8 0.0393 0.1877 0.9661 1.0
C C31 8 0.0421 0.1644 0.1444 1.0
C C32 8 0.0488 0.0790 0.9163 1.0
C C33 8 0.0513 0.5718 0.1073 1.0
C C34 8 0.0600 0.6115 0.0067 1.0
C C35 8 0.0776 0.0708 0.2064 1.0
C C36 8 0.0798 0.0838 0.5051 1.0
C C37 8 0.0873 0.0438 0.4041 1.0
C C38 8 0.0931 0.1911 0.8603 1.0
C C39 8 0.1252 0.6054 0.0626 1.0
C C40 8 0.1384 0.2011 0.1800 1.0
C C41 8 0.1389 0.2344 0.9587 1.0
C C42 8 0.1528 0.0500 0.4601 1.0
C C43 8 0.1534 0.0924 0.5650 1.0
C C44 8 0.1720 0.1066 0.2430 1.0
C C45 8 0.1734 0.2293 0.6642 1.0
C C46 8 0.1735 0.7213 0.6334 1.0
C C47 8 0.1850 0.0693 0.7434 1.0
C C48 8 0.1880 0.1464 0.8217 1.0
C C49 8 0.1937 0.2391 0.8959 1.0
C C50 8 0.2028 0.1712 0.2300 1.0
N N51 8 0.1544 0.6547 0.6109 1.0
O O52 8 0.1053 0.1155 0.7804 1.0
O O53 8 0.1786 0.6368 0.8279 1.0
O O54 8 0.2478 0.6474 0.5581 1.0
]
|
[0.329,0.5,0.486,0.595,0.491,0.382,0.353,0.41,0.33,0.402,0.505,0.378,0.32,0.45,0.443,0.343,0.349,0.556,0.341,0.467,1.0,0.664,0.661,0.585,0.541,0.528,0.478,0.47,0.463,0.434,0.421,0.414,0.407,0.399,0.385,0.375,0.369,0.36,0.36,0.358]
|
COD
|
4121372
|
C22H22N2O7
|
data_[H44C44N4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5020]
_cell_length_b [7.5220]
_cell_length_c [20.6532]
_cell_angle_alpha [97.7700]
_cell_angle_beta [91.9640]
_cell_angle_gamma [90.5570]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H22C22N2O7]
_chemical_formula_sum '[H44 C44 N4 O14]'
_cell_volume [1000.1405]
_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 0.0157 0.4176 0.0512 1.0
H H1 1 0.0960 0.0930 0.3043 1.0
H H2 1 0.1206 0.5713 0.4841 1.0
H H3 1 0.1370 0.1882 0.4914 1.0
H H4 1 0.1694 0.3023 0.9454 1.0
H H5 1 0.1709 0.9148 0.1973 1.0
H H6 1 0.2133 0.8175 0.9841 1.0
H H7 1 0.2209 0.3715 0.2355 1.0
H H8 1 0.2312 0.7533 0.7637 1.0
H H9 1 0.2393 0.9926 0.0944 1.0
H H10 1 0.2459 0.2062 0.8367 1.0
H H11 1 0.2471 0.7367 0.2811 1.0
H H12 1 0.2724 0.0609 0.5815 1.0
H H13 1 0.2799 0.4506 0.1321 1.0
H H14 1 0.2875 0.7264 0.8752 1.0
H H15 1 0.3350 0.4230 0.6532 1.0
H H16 1 0.3780 0.0920 0.7430 1.0
H H17 1 0.4009 0.4884 0.0132 1.0
H H18 1 0.4430 0.1300 0.3677 1.0
H H19 1 0.4730 0.7340 0.6702 1.0
H H20 1 0.4800 0.8940 0.6352 1.0
H H21 1 0.4905 0.5045 0.4013 1.0
H H22 1 0.5548 0.9206 0.0472 1.0
H H23 1 0.6040 0.5920 0.3049 1.0
H H24 1 0.6183 0.0723 0.4824 1.0
H H25 1 0.6316 0.2345 0.1783 1.0
H H26 1 0.6357 0.6892 0.4909 1.0
H H27 1 0.6860 0.0421 0.9273 1.0
H H28 1 0.6934 0.3084 0.0744 1.0
H H29 1 0.7093 0.5781 0.9716 1.0
H H30 1 0.7281 0.2365 0.2884 1.0
H H31 1 0.7327 0.2680 0.7679 1.0
H H32 1 0.7407 0.7044 0.2087 1.0
H H33 1 0.7555 0.9445 0.8179 1.0
H H34 1 0.7698 0.5605 0.5809 1.0
H H35 1 0.7898 0.4779 0.8639 1.0
H H36 1 0.8050 0.7765 0.1044 1.0
H H37 1 0.8390 0.9210 0.6512 1.0
H H38 1 0.8660 0.5940 0.7474 1.0
H H39 1 0.9167 0.9796 0.0107 1.0
H H40 1 0.9490 0.6320 0.3697 1.0
H H41 1 0.9650 0.2340 0.6683 1.0
H H42 1 0.9660 0.3950 0.6368 1.0
H H43 1 0.9930 0.0016 0.4019 1.0
C C44 1 0.0101 0.8930 0.7194 1.0
C C45 1 0.0296 0.8288 0.8357 1.0
C C46 1 0.0501 0.9497 0.4378 1.0
C C47 1 0.0779 0.7603 0.7654 1.0
C C48 1 0.1129 0.3602 0.2029 1.0
C C49 1 0.1212 0.8453 0.9503 1.0
C C50 1 0.1233 0.6982 0.4861 1.0
C C51 1 0.1342 0.0619 0.4912 1.0
C C52 1 0.1485 0.4060 0.1414 1.0
C C53 1 0.1651 0.7903 0.8856 1.0
C C54 1 0.2073 0.8006 0.5422 1.0
C C55 1 0.2142 0.9869 0.5444 1.0
C C56 1 0.2883 0.7045 0.5962 1.0
C C57 1 0.2952 0.3386 0.9287 1.0
C C58 1 0.3002 0.8871 0.1786 1.0
C C59 1 0.3405 0.9326 0.1174 1.0
C C60 1 0.3409 0.2809 0.8641 1.0
C C61 1 0.4002 0.7468 0.2793 1.0
C C62 1 0.4323 0.4490 0.9690 1.0
C C63 1 0.4484 0.8011 0.2129 1.0
C C64 1 0.4741 0.8882 0.3363 1.0
C C65 1 0.5046 0.4019 0.7242 1.0
C C66 1 0.5254 0.3323 0.8395 1.0
C C67 1 0.5281 0.8908 0.0894 1.0
C C68 1 0.5479 0.4517 0.4370 1.0
C C69 1 0.5791 0.2676 0.7690 1.0
C C70 1 0.6156 0.5014 0.9443 1.0
C C71 1 0.6209 0.1993 0.4847 1.0
C C72 1 0.6322 0.5628 0.4905 1.0
C C73 1 0.6379 0.7613 0.1853 1.0
C C74 1 0.6630 0.4427 0.8802 1.0
C C75 1 0.6765 0.8053 0.1234 1.0
C C76 1 0.7046 0.3006 0.5410 1.0
C C77 1 0.7118 0.4870 0.5436 1.0
C C78 1 0.7635 0.2782 0.1690 1.0
C C79 1 0.7856 0.2031 0.5947 1.0
C C80 1 0.8002 0.3224 0.1073 1.0
C C81 1 0.8080 0.9777 0.9167 1.0
C C82 1 0.8501 0.9205 0.8516 1.0
C C83 1 0.8806 0.2443 0.2842 1.0
C C84 1 0.9197 0.2979 0.2173 1.0
C C85 1 0.9445 0.9402 0.9662 1.0
C C86 1 0.9647 0.3850 0.3398 1.0
C C87 1 0.9916 0.3867 0.0934 1.0
N N88 1 0.0466 0.7704 0.4352 1.0
N N89 1 0.4216 0.7914 0.6392 1.0
N N90 1 0.5443 0.2723 0.4338 1.0
N N91 1 0.9132 0.2903 0.6394 1.0
O O92 1 0.0782 0.0467 0.7260 1.0
O O93 1 0.0807 0.3477 0.3829 1.0
O O94 1 0.2302 0.5465 0.5992 1.0
O O95 1 0.3749 0.3347 0.6772 1.0
O O96 1 0.3957 0.0487 0.3324 1.0
O O97 1 0.4817 0.5778 0.2885 1.0
O O98 1 0.5123 0.0903 0.7463 1.0
O O99 1 0.5651 0.5577 0.7326 1.0
O O100 1 0.5873 0.8527 0.3801 1.0
O O101 1 0.7325 0.0430 0.5957 1.0
O O102 1 0.8762 0.8287 0.6731 1.0
O O103 1 0.8943 0.5479 0.3357 1.0
O O104 1 0.9616 0.0736 0.2918 1.0
O O105 1 0.9995 0.5843 0.7452 1.0
]
|
[0.334,0.334,0.202,0.214,0.317,0.492,0.317,0.214,0.227,0.203,0.265,0.287,0.461,0.307,0.287,0.65,0.202,0.404,0.484,0.264,1.0,0.829,0.721,0.663,0.563,0.49,0.438,0.426,0.403,0.38,0.352,0.326,0.318,0.288,0.267,0.26,0.242,0.242,0.238,0.23]
|
COD
|
2218641
|
C9H11NO
|
data_[H88C72N8O8]
loop_
_atom_type_symbol
_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 [10.3560]
_cell_length_b [7.6860]
_cell_length_c [22.1476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C9NO]
_chemical_formula_sum '[H88 C72 N8 O8]'
_cell_volume [1647.3577]
_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 0.0042 0.5410 0.6488 1.0
H H1 4 0.0086 0.2399 0.7444 1.0
H H2 4 0.0502 0.6886 0.9719 1.0
H H3 4 0.0966 0.5190 0.1322 1.0
H H4 4 0.1554 0.1766 0.5117 1.0
H H5 4 0.2101 0.5210 0.6327 1.0
H H6 4 0.2314 0.1406 0.8808 1.0
H H7 4 0.2340 0.6938 0.4472 1.0
H H8 4 0.2438 0.1609 0.2706 1.0
H H9 4 0.2789 0.6336 0.9868 1.0
H H10 4 0.2839 0.7498 0.8024 1.0
H H11 4 0.3021 0.5183 0.1147 1.0
H H12 4 0.3351 0.7373 0.7439 1.0
H H13 4 0.3638 0.0647 0.0789 1.0
H H14 4 0.3663 0.5723 0.8787 1.0
H H15 4 0.3884 0.6124 0.2945 1.0
H H16 4 0.3902 0.7267 0.4880 1.0
H H17 4 0.4165 0.5920 0.6267 1.0
H H18 4 0.4517 0.1615 0.2559 1.0
H H19 4 0.4703 0.5674 0.5694 1.0
H H20 4 0.4746 0.0630 0.3729 1.0
H H21 4 0.4765 0.0968 0.5805 1.0
C C22 4 0.0136 0.5953 0.6131 1.0
C C23 4 0.0162 0.1632 0.7134 1.0
C C24 4 0.0419 0.7440 0.0077 1.0
C C25 4 0.0815 0.2360 0.4823 1.0
C C26 4 0.0982 0.1858 0.9292 1.0
C C27 4 0.1375 0.5836 0.6037 1.0
C C28 4 0.1477 0.1610 0.7031 1.0
C C29 4 0.1551 0.6659 0.5503 1.0
C C30 4 0.1677 0.0538 0.6567 1.0
C C31 4 0.2280 0.1939 0.9179 1.0
C C32 4 0.2559 0.2334 0.2394 1.0
C C33 4 0.2915 0.0535 0.6464 1.0
C C34 4 0.2971 0.7440 0.4862 1.0
C C35 4 0.3611 0.7324 0.2887 1.0
C C36 4 0.3806 0.2330 0.2304 1.0
C C37 4 0.3920 0.5550 0.5826 1.0
C C38 4 0.4018 0.1603 0.6832 1.0
C C39 4 0.4586 0.5577 0.8789 1.0
N N40 4 0.2791 0.6612 0.5415 1.0
N N41 4 0.4754 0.6592 0.8268 1.0
O O42 4 0.0833 0.5751 0.8145 1.0
O O43 4 0.3323 0.2353 0.4531 1.0
]
|
[0.223,0.287,0.203,0.284,0.191,0.467,0.181,0.392,0.222,0.34,0.268,0.388,0.253,0.493,0.259,0.679,0.686,0.62,0.574,0.488,1.0,0.849,0.6,0.445,0.438,0.361,0.352,0.335,0.332,0.312,0.288,0.264,0.248,0.238,0.223,0.215,0.202,0.174,0.138,0.134]
|
COD
|
2016355
|
C20H34MnN2O15S2
|
data_[Mn2H68C40S4N4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.3263]
_cell_length_b [22.8436]
_cell_length_c [7.4940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [MnH34C20S2N2O15]
_chemical_formula_sum '[Mn2 H68 C40 S4 N4 O30]'
_cell_volume [1425.3788]
_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
[
Mn Mn0 2 0.0000 0.5000 0.1513 1.0
H H1 4 0.0100 0.0272 0.1360 1.0
H H2 4 0.0590 0.5760 0.4020 1.0
H H3 4 0.0670 0.2098 0.6510 1.0
H H4 4 0.0780 0.4410 0.4300 1.0
H H5 4 0.0950 0.3128 0.6280 1.0
H H6 4 0.1070 0.7697 0.1790 1.0
H H7 4 0.1080 0.4428 0.8590 1.0
H H8 4 0.1110 0.8604 0.0390 1.0
H H9 4 0.1290 0.8692 0.8510 1.0
H H10 4 0.1310 0.4087 0.9880 1.0
H H11 4 0.1460 0.6658 0.1460 1.0
H H12 4 0.1820 0.0161 0.9110 1.0
H H13 4 0.1920 0.0457 0.7570 1.0
H H14 4 0.2110 0.9454 0.3700 1.0
H H15 4 0.2250 0.3490 0.3650 1.0
H H16 4 0.2280 0.4939 0.6220 1.0
H H17 4 0.2390 0.1305 0.1080 1.0
C C18 4 0.1118 0.2243 0.5494 1.0
C C19 4 0.1332 0.2851 0.5273 1.0
C C20 4 0.1527 0.7538 0.0682 1.0
C C21 4 0.1531 0.1865 0.4136 1.0
C C22 4 0.1748 0.6930 0.0490 1.0
C C23 4 0.1910 0.7913 0.9307 1.0
C C24 4 0.1970 0.3064 0.3723 1.0
C C25 4 0.2208 0.2069 0.2488 1.0
C C26 4 0.2355 0.6695 0.8942 1.0
C C27 4 0.2425 0.2687 0.2307 1.0
S S28 4 0.1109 0.1115 0.4458 1.0
N N29 4 0.1696 0.8528 0.9506 1.0
O O30 4 0.0079 0.9044 0.3085 1.0
O O31 4 0.0196 0.4328 0.3548 1.0
O O32 4 0.0497 0.1041 0.6261 1.0
O O33 4 0.0726 0.4349 0.9599 1.0
O O34 4 0.2063 0.4609 0.6322 1.0
O O35 4 0.2384 0.5794 0.5820 1.0
O O36 4 0.2413 0.0214 0.8299 1.0
O O37 2 0.0000 0.0000 0.0758 1.0
]
|
[0.293,0.293,0.357,0.751,0.471,0.471,0.383,0.596,0.547,0.485,0.086,0.182,0.182,0.51,0.51,0.629,0.138,0.146,0.399,0.882,1.0,0.996,0.726,0.7,0.593,0.587,0.528,0.506,0.465,0.431,0.417,0.386,0.38,0.378,0.378,0.355,0.346,0.343,0.336,0.331]
|
COD
|
2210544
|
C18H17ClO4
|
data_[H68C72Cl4O16]
loop_
_atom_type_symbol
_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 [7.0295]
_cell_length_b [10.5127]
_cell_length_c [22.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H17C18ClO4]
_chemical_formula_sum '[H68 C72 Cl4 O16]'
_cell_volume [1643.7951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0133 0.3157 0.6159 1.0
H H1 4 0.0214 0.7691 0.0236 1.0
H H2 4 0.0223 0.1201 0.8442 1.0
H H3 4 0.0276 0.2674 0.8549 1.0
H H4 4 0.0479 0.1038 0.1082 1.0
H H5 4 0.1296 0.2085 0.7987 1.0
H H6 4 0.1660 0.6531 0.5359 1.0
H H7 4 0.1923 0.8039 0.7547 1.0
H H8 4 0.2029 0.4356 0.9973 1.0
H H9 4 0.2046 0.2885 0.9856 1.0
H H10 4 0.2047 0.2602 0.2000 1.0
H H11 4 0.2206 0.1116 0.2036 1.0
H H12 4 0.2213 0.4677 0.5878 1.0
H H13 4 0.2221 0.5528 0.3383 1.0
H H14 4 0.2315 0.7795 0.1971 1.0
H H15 4 0.2447 0.9902 0.2884 1.0
H H16 4 0.2470 0.7790 0.9248 1.0
C C17 4 0.0129 0.5264 0.3983 1.0
C C18 4 0.0132 0.0977 0.3038 1.0
C C19 4 0.0293 0.3268 0.4490 1.0
C C20 4 0.0473 0.4276 0.1026 1.0
C C21 4 0.0492 0.6417 0.8441 1.0
C C22 4 0.0580 0.9419 0.0609 1.0
C C23 4 0.0614 0.2570 0.6431 1.0
C C24 4 0.0981 0.1956 0.8403 1.0
C C25 4 0.1147 0.9159 0.3600 1.0
C C26 4 0.1403 0.9995 0.3136 1.0
C C27 4 0.1458 0.6128 0.1596 1.0
C C28 4 0.1728 0.5244 0.1126 1.0
C C29 4 0.1752 0.4960 0.3668 1.0
C C30 4 0.1928 0.2984 0.4179 1.0
C C31 4 0.2049 0.1882 0.2266 1.0
C C32 4 0.2136 0.3535 0.0158 1.0
C C33 4 0.2279 0.2804 0.6692 1.0
C C34 4 0.2299 0.6178 0.8767 1.0
Cl Cl35 4 0.2386 0.0181 0.5204 1.0
O O36 4 0.0069 0.0645 0.6934 1.0
O O37 4 0.0309 0.1832 0.2580 1.0
O O38 4 0.0642 0.3376 0.0583 1.0
O O39 4 0.2316 0.8182 0.3744 1.0
]
|
[0.23,0.27,0.27,0.251,0.251,0.279,0.279,0.263,0.302,0.245,0.245,0.177,0.324,0.324,0.295,0.295,0.329,0.329,0.578,0.147,1.0,0.736,0.734,0.593,0.591,0.561,0.56,0.522,0.496,0.414,0.407,0.405,0.394,0.392,0.336,0.332,0.32,0.32,0.309,0.3]
|
COD
|
2105134
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [3.1205]
_cell_length_b [11.9873]
_cell_length_c [9.2363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [343.4973]
_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 0.1256 0.2109 0.9978 1.0
Cu Cu1 4 0.3753 0.6066 0.2330 1.0
C C2 4 0.4550 0.6405 0.7709 1.0
O O3 4 0.1090 0.1520 0.4057 1.0
O O4 4 0.1550 0.0820 0.1183 1.0
O O5 4 0.3250 0.6380 0.6336 1.0
O O6 4 0.3690 0.0558 0.6600 1.0
O O7 4 0.4300 0.7334 0.8399 1.0
]
|
[0.668,0.668,0.196,0.196,0.196,0.196,0.728,0.728,0.668,0.668,0.196,0.196,0.196,0.81,0.81,0.665,0.691,0.691,0.665,0.665,1.0,0.996,0.776,0.772,0.769,0.764,0.644,0.631,0.543,0.539,0.53,0.526,0.51,0.405,0.391,0.371,0.37,0.364,0.362,0.332]
|
COD
|
2200184
|
C12H11N3
|
data_[H22C24N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [3.9972]
_cell_length_b [14.0618]
_cell_length_c [9.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H11(C4N)3]
_chemical_formula_sum '[H22 C24 N6]'
_cell_volume [527.4976]
_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 0.0185 0.3251 0.3048 1.0
H H1 2 0.0698 0.8500 0.9756 1.0
H H2 2 0.1257 0.1122 0.4762 1.0
H H3 2 0.1899 0.4237 0.5248 1.0
H H4 2 0.1977 0.6298 0.4561 1.0
H H5 2 0.2254 0.6339 0.6219 1.0
H H6 2 0.2570 0.8619 0.6107 1.0
H H7 2 0.2785 0.1650 0.7116 1.0
H H8 2 0.3267 0.7704 0.7052 1.0
H H9 2 0.3721 0.7286 0.0962 1.0
H H10 2 0.4672 0.9864 0.2805 1.0
C C11 2 0.0522 0.9875 0.9936 1.0
C C12 2 0.0824 0.6476 0.5319 1.0
C C13 2 0.1540 0.0741 0.0677 1.0
C C14 2 0.1555 0.8063 0.6437 1.0
C C15 2 0.1575 0.8982 0.0384 1.0
C C16 2 0.1712 0.4990 0.1409 1.0
C C17 2 0.1928 0.2866 0.5944 1.0
C C18 2 0.2766 0.3843 0.6011 1.0
C C19 2 0.3302 0.2295 0.7124 1.0
C C20 2 0.3772 0.8658 0.1637 1.0
C C21 2 0.4616 0.7681 0.1721 1.0
C C22 2 0.4831 0.4217 0.7181 1.0
N N23 2 0.0065 0.7483 0.5228 1.0
N N24 2 0.2312 0.1446 0.1238 1.0
N N25 2 0.3504 0.5073 0.2481 1.0
]
|
[0.544,0.912,0.565,0.593,0.347,0.551,0.325,0.235,0.299,0.419,0.375,0.298,0.444,0.558,0.561,0.517,0.916,0.467,0.428,0.597,1.0,0.656,0.612,0.601,0.569,0.543,0.522,0.467,0.459,0.443,0.358,0.337,0.322,0.319,0.287,0.282,0.273,0.262,0.26,0.253]
|
COD
|
2215232
|
C10H6O4
|
data_[H24C40O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8733]
_cell_length_b [9.4382]
_cell_length_c [9.7356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C5O2]
_chemical_formula_sum '[H24 C40 O16]'
_cell_volume [795.1203]
_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 0.0352 0.0306 0.7696 1.0
H H1 4 0.0612 0.2313 0.3396 1.0
H H2 4 0.2068 0.1609 0.6014 1.0
H H3 4 0.3313 0.1688 0.2956 1.0
H H4 4 0.3953 0.5904 0.8679 1.0
H H5 4 0.4367 0.0405 0.8789 0.5
H H6 4 0.4841 0.1108 0.9607 0.5
C C7 4 0.0953 0.0584 0.8760 1.0
C C8 4 0.1110 0.1988 0.9185 1.0
C C9 4 0.1697 0.5413 0.4931 1.0
C C10 4 0.1983 0.2415 0.0746 1.0
C C11 4 0.2219 0.7081 0.0532 1.0
C C12 4 0.2592 0.5036 0.6495 1.0
C C13 4 0.2718 0.1407 0.1892 1.0
C C14 4 0.3177 0.7480 0.2179 1.0
C C15 4 0.3332 0.6142 0.7605 1.0
C C16 4 0.3980 0.6388 0.3393 1.0
O O17 4 0.1525 0.6814 0.4484 1.0
O O18 4 0.1963 0.5913 0.9971 1.0
O O19 4 0.3859 0.5099 0.2992 1.0
O O20 4 0.4754 0.6808 0.4803 1.0
]
|
[0.392,0.828,0.209,0.374,0.623,0.251,0.472,0.512,0.667,0.588,0.251,0.796,0.415,0.315,0.752,0.545,0.464,0.521,0.83,0.993,1.0,0.177,0.101,0.078,0.06,0.053,0.046,0.042,0.041,0.038,0.038,0.037,0.034,0.033,0.032,0.031,0.027,0.027,0.025,0.025]
|
COD
|
2013821
|
C20H20FNO6
|
data_[H40C40N2O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5820]
_cell_length_b [10.1570]
_cell_length_c [11.3840]
_cell_angle_alpha [90.3050]
_cell_angle_beta [105.3580]
_cell_angle_gamma [112.4050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H20C20NO6F]
_chemical_formula_sum '[H40 C40 N2 O12 F2]'
_cell_volume [980.6844]
_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 0.0359 0.5310 0.7644 1.0
H H1 2 0.0686 0.2962 0.0555 1.0
H H2 2 0.0886 0.1249 0.8850 1.0
H H3 2 0.1325 0.5057 0.5961 1.0
H H4 2 0.1533 0.2613 0.5948 1.0
H H5 2 0.1671 0.0564 0.6781 1.0
H H6 2 0.2171 0.8367 0.5464 1.0
H H7 2 0.2367 0.5284 0.0425 1.0
H H8 2 0.2632 0.0748 0.8175 1.0
H H9 2 0.2732 0.6745 0.4395 1.0
H H10 2 0.3374 0.3182 0.3955 1.0
H H11 2 0.3891 0.9520 0.5635 1.0
H H12 2 0.3897 0.7219 0.5725 1.0
H H13 2 0.4165 0.2390 0.0377 1.0
H H14 2 0.4166 0.7569 0.9567 1.0
H H15 2 0.4271 0.0208 0.0786 1.0
H H16 2 0.4300 0.9036 0.8041 1.0
H H17 2 0.4408 0.6857 0.8453 1.0
H H18 2 0.4455 0.7889 0.4608 1.0
H H19 2 0.4901 0.4537 0.6217 1.0
C C20 2 0.0549 0.4521 0.7435 1.0
C C21 2 0.0566 0.1065 0.7953 1.0
C C22 2 0.0740 0.2451 0.7456 1.0
C C23 2 0.0740 0.8808 0.7647 1.0
C C24 2 0.1077 0.4390 0.6510 1.0
C C25 2 0.1131 0.0168 0.2466 1.0
C C26 2 0.1202 0.3016 0.6501 1.0
C C27 2 0.1561 0.3470 0.1213 1.0
C C28 2 0.1583 0.0380 0.7600 1.0
C C29 2 0.1863 0.2855 0.2272 1.0
C C30 2 0.1932 0.0086 0.3806 1.0
C C31 2 0.2125 0.0133 0.1613 1.0
C C32 2 0.2567 0.4849 0.1131 1.0
C C33 2 0.3037 0.8702 0.5103 1.0
C C34 2 0.3174 0.3598 0.3237 1.0
C C35 2 0.3578 0.7535 0.4944 1.0
C C36 2 0.3852 0.5555 0.2103 1.0
C C37 2 0.4195 0.4963 0.3143 1.0
C C38 2 0.4739 0.1002 0.1436 1.0
C C39 2 0.4885 0.7642 0.9098 1.0
N N40 2 0.0769 0.1445 0.2343 1.0
O O41 2 0.0317 0.3345 0.8048 1.0
O O42 2 0.1261 0.7892 0.7650 1.0
O O43 2 0.1580 0.9569 0.0585 1.0
O O44 2 0.1916 0.0770 0.4658 1.0
O O45 2 0.2525 0.9100 0.3883 1.0
O O46 2 0.3641 0.0868 0.2155 1.0
F F47 2 0.4839 0.6916 0.2033 1.0
]
|
[0.181,0.246,0.273,0.2,0.292,0.245,0.335,0.21,0.242,0.344,0.105,0.272,0.336,0.452,0.401,0.342,0.279,0.262,0.41,0.339,1.0,0.906,0.899,0.587,0.542,0.496,0.478,0.461,0.435,0.372,0.362,0.355,0.353,0.352,0.351,0.343,0.33,0.322,0.3,0.299]
|
COD
|
2240499
|
C17H15N5O4
|
data_[H60C68N20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.8770]
_cell_length_b [5.8740]
_cell_length_c [21.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C17N5O4]
_chemical_formula_sum '[H60 C68 N20 O16]'
_cell_volume [1642.4117]
_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 0.0032 0.1555 0.8339 1.0
H H1 4 0.0150 0.6746 0.0744 1.0
H H2 4 0.0167 0.0349 0.1189 1.0
H H3 4 0.0745 0.1718 0.9607 1.0
H H4 4 0.1014 0.1423 0.4144 1.0
H H5 4 0.1052 0.0436 0.6733 1.0
H H6 4 0.1102 0.0698 0.2513 1.0
H H7 4 0.2180 0.7311 0.1453 1.0
H H8 4 0.2552 0.0900 0.0545 1.0
H H9 4 0.3862 0.1845 0.6083 1.0
H H10 4 0.3955 0.7253 0.1847 1.0
H H11 4 0.3980 0.1602 0.9147 1.0
H H12 4 0.4316 0.6320 0.8505 1.0
H H13 4 0.4662 0.0562 0.7521 1.0
H H14 4 0.4705 0.6165 0.0318 1.0
C C15 4 0.0324 0.0811 0.8722 1.0
C C16 4 0.0498 0.2486 0.9226 1.0
C C17 4 0.1338 0.6936 0.3283 1.0
C C18 4 0.1766 0.0457 0.6892 1.0
C C19 4 0.2195 0.2128 0.7304 1.0
C C20 4 0.2408 0.7087 0.8292 1.0
C C21 4 0.2442 0.6167 0.1727 1.0
C C22 4 0.2549 0.5038 0.7941 1.0
C C23 4 0.3248 0.0414 0.0607 1.0
C C24 4 0.3273 0.2211 0.7540 1.0
C C25 4 0.3517 0.6661 0.5381 1.0
C C26 4 0.3520 0.6127 0.1964 1.0
C C27 4 0.3947 0.0544 0.7368 1.0
C C28 4 0.4030 0.1755 0.0927 1.0
C C29 4 0.4543 0.7426 0.5472 1.0
C C30 4 0.4673 0.1096 0.9210 1.0
C C31 4 0.4927 0.6017 0.3983 1.0
N N32 4 0.1757 0.1066 0.2570 1.0
N N33 4 0.2696 0.6896 0.0046 1.0
N N34 4 0.3161 0.6757 0.3623 1.0
N N35 4 0.3478 0.0947 0.2937 1.0
N N36 4 0.4154 0.7421 0.3667 1.0
O O37 4 0.0557 0.7355 0.7957 1.0
O O38 4 0.1334 0.5214 0.3668 1.0
O O39 4 0.1778 0.7456 0.0037 1.0
O O40 4 0.2971 0.5185 0.9786 1.0
]
|
[0.342,0.252,0.386,0.439,0.303,0.322,0.35,0.379,0.211,0.338,0.386,0.352,0.208,0.71,0.917,0.185,0.711,0.308,0.268,0.543,1.0,0.542,0.44,0.357,0.253,0.236,0.182,0.164,0.142,0.129,0.126,0.125,0.119,0.116,0.114,0.103,0.103,0.103,0.099,0.097]
|
COD
|
2108400
|
C26H12N4O2
|
data_[H48C104N16O8]
loop_
_atom_type_symbol
_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 [13.1190]
_cell_length_b [4.7770]
_cell_length_c [27.3921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C13N2O]
_chemical_formula_sum '[H48 C104 N16 O8]'
_cell_volume [1707.6981]
_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 0.0279 0.5166 0.7278 1.0
H H1 4 0.0372 0.2499 0.0921 1.0
H H2 4 0.0441 0.5907 0.5311 1.0
H H3 4 0.0714 0.2401 0.8888 1.0
H H4 4 0.1213 0.1999 0.2945 1.0
H H5 4 0.1734 0.5993 0.3557 1.0
H H6 4 0.2923 0.0918 0.3166 1.0
H H7 4 0.3362 0.7079 0.3926 1.0
H H8 4 0.3765 0.7484 0.2733 1.0
H H9 4 0.4055 0.0257 0.9641 1.0
H H10 4 0.4849 0.1237 0.3868 1.0
H H11 4 0.4911 0.0390 0.8252 1.0
C C12 4 0.0972 0.5665 0.7371 1.0
C C13 4 0.0989 0.1486 0.0899 1.0
C C14 4 0.1033 0.5538 0.5532 1.0
C C15 4 0.1378 0.1969 0.9041 1.0
C C16 4 0.1456 0.7285 0.2117 1.0
C C17 4 0.1535 0.0623 0.2762 1.0
C C18 4 0.1781 0.1685 0.4466 1.0
C C19 4 0.1824 0.0916 0.6615 1.0
C C20 4 0.1835 0.2023 0.1229 1.0
C C21 4 0.1925 0.7004 0.5486 1.0
C C22 4 0.1989 0.5032 0.3848 1.0
C C23 4 0.2006 0.5971 0.0099 1.0
C C24 4 0.2479 0.6609 0.2263 1.0
C C25 4 0.2561 0.5036 0.7897 1.0
C C26 4 0.2755 0.0485 0.1200 1.0
C C27 4 0.2766 0.2321 0.4682 1.0
C C28 4 0.2801 0.6541 0.5827 1.0
C C29 4 0.2971 0.5680 0.4069 1.0
C C30 4 0.3064 0.7066 0.7647 1.0
C C31 4 0.3387 0.0673 0.9491 1.0
C C32 4 0.3637 0.1950 0.6930 1.0
C C33 4 0.3637 0.0911 0.1541 1.0
C C34 4 0.3714 0.6885 0.0806 1.0
C C35 4 0.3785 0.0307 0.5425 1.0
C C36 4 0.4510 0.5671 0.6515 1.0
C C37 4 0.4547 0.7317 0.1147 1.0
N N38 4 0.1065 0.5686 0.1711 1.0
N N39 4 0.1319 0.5372 0.9737 1.0
N N40 4 0.2717 0.0493 0.6935 1.0
N N41 4 0.2916 0.0567 0.5095 1.0
O O42 4 0.4366 0.1424 0.7224 1.0
O O43 4 0.4529 0.1783 0.5401 1.0
]
|
[0.991,0.809,0.564,0.995,0.805,0.572,0.693,0.834,0.958,0.916,0.278,0.632,0.404,0.978,0.625,0.893,0.648,0.539,0.402,0.685,1.0,0.952,0.847,0.82,0.704,0.613,0.599,0.566,0.513,0.506,0.478,0.47,0.436,0.432,0.416,0.394,0.382,0.381,0.364,0.361]
|
COD
|
2236020
|
C32H25N2NiO6P
|
data_[Ni4P4H100C128N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1866]
_cell_length_b [13.6980]
_cell_length_c [21.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiPH25C32(NO3)2]
_chemical_formula_sum '[Ni4 P4 H100 C128 N8 O24]'
_cell_volume [2823.9002]
_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 0.4268 0.6870 0.3665 1.0
P P1 4 0.1139 0.7498 0.6232 1.0
H H2 4 0.0102 0.2083 0.2801 1.0
H H3 4 0.0247 0.5537 0.6203 1.0
H H4 4 0.0345 0.1682 0.1412 1.0
H H5 4 0.0503 0.6288 0.9338 1.0
H H6 4 0.0673 0.5396 0.3165 1.0
H H7 4 0.1076 0.1982 0.7192 1.0
H H8 4 0.1304 0.0314 0.7357 1.0
H H9 4 0.1478 0.1993 0.9838 1.0
H H10 4 0.1515 0.1454 0.4044 1.0
H H11 4 0.1799 0.0856 0.5973 1.0
H H12 4 0.2179 0.5171 0.9321 1.0
H H13 4 0.2477 0.5734 0.1253 1.0
H H14 4 0.2610 0.7088 0.5383 1.0
H H15 4 0.2810 0.0202 0.2622 1.0
H H16 4 0.2893 0.6466 0.7709 1.0
H H17 4 0.3723 0.5230 0.4522 1.0
H H18 4 0.3729 0.6981 0.2373 1.0
H H19 4 0.3746 0.1814 0.3042 1.0
H H20 4 0.3784 0.1421 0.9645 1.0
H H21 4 0.4357 0.1339 0.5513 1.0
H H22 4 0.4418 0.5344 0.0533 1.0
H H23 4 0.4719 0.1939 0.4380 1.0
H H24 4 0.4748 0.5037 0.2971 1.0
H H25 4 0.4776 0.1641 0.8037 1.0
H H26 4 0.4829 0.1781 0.2196 1.0
C C27 4 0.0007 0.0832 0.8471 1.0
C C28 4 0.0103 0.1778 0.0960 1.0
C C29 4 0.0171 0.6829 0.6635 1.0
C C30 4 0.0222 0.2250 0.7880 1.0
C C31 4 0.0238 0.5647 0.9213 1.0
C C32 4 0.0537 0.6256 0.1121 1.0
C C33 4 0.0560 0.0273 0.8092 1.0
C C34 4 0.0630 0.7076 0.5390 1.0
C C35 4 0.0783 0.1965 0.0021 1.0
C C36 4 0.0793 0.1689 0.7511 1.0
C C37 4 0.0846 0.0991 0.4044 1.0
C C38 4 0.0943 0.0695 0.7614 1.0
C C39 4 0.1130 0.0389 0.5965 1.0
C C40 4 0.1164 0.1816 0.0691 1.0
C C41 4 0.1247 0.0019 0.4212 1.0
C C42 4 0.1303 0.6883 0.4439 1.0
C C43 4 0.1536 0.5558 0.1132 1.0
C C44 4 0.1668 0.7026 0.5114 1.0
C C45 4 0.2423 0.6938 0.4130 1.0
C C46 4 0.2691 0.1784 0.1151 1.0
C C47 4 0.3386 0.5088 0.8013 1.0
C C48 4 0.3449 0.6099 0.8069 1.0
C C49 4 0.3952 0.0150 0.9220 1.0
C C50 4 0.3981 0.1145 0.9296 1.0
C C51 4 0.4072 0.1561 0.3468 1.0
C C52 4 0.4170 0.0481 0.3536 1.0
C C53 4 0.4301 0.1727 0.8860 1.0
C C54 4 0.4401 0.2182 0.3951 1.0
C C55 4 0.4542 0.0257 0.8312 1.0
C C56 4 0.4573 0.1272 0.8351 1.0
C C57 4 0.4954 0.1028 0.5891 1.0
C C58 4 0.4975 0.0007 0.5902 1.0
N N59 4 0.4236 0.5309 0.3733 1.0
N N60 4 0.4261 0.6575 0.8608 1.0
O O61 4 0.2074 0.6874 0.3516 1.0
O O62 4 0.2692 0.7433 0.6585 1.0
O O63 4 0.2948 0.1692 0.1746 1.0
O O64 4 0.3597 0.1867 0.0875 1.0
O O65 4 0.3689 0.7032 0.4505 1.0
O O66 4 0.4295 0.6739 0.2731 1.0
]
|
[0.195,0.298,0.418,0.195,0.221,0.228,0.207,0.366,0.144,0.501,0.438,0.525,0.293,0.395,0.454,0.334,0.526,0.207,0.444,0.467,1.0,0.557,0.54,0.521,0.513,0.503,0.447,0.361,0.344,0.27,0.254,0.244,0.243,0.24,0.227,0.218,0.203,0.192,0.188,0.179]
|
COD
|
2212294
|
C15H18BrNO3
|
data_[H72C60Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7860]
_cell_length_b [12.5890]
_cell_length_c [13.8028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C15BrNO3]
_chemical_formula_sum '[H72 C60 Br4 N4 O12]'
_cell_volume [1488.3388]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0059 0.6691 0.9434 1.0
H H1 4 0.0540 0.5466 0.3639 1.0
H H2 4 0.0559 0.2015 0.9639 1.0
H H3 4 0.0604 0.1860 0.7408 1.0
H H4 4 0.1102 0.6772 0.2698 1.0
H H5 4 0.1141 0.5638 0.5462 1.0
H H6 4 0.1319 0.1312 0.0709 1.0
H H7 4 0.1333 0.2020 0.2453 1.0
H H8 4 0.1535 0.0124 0.4463 1.0
H H9 4 0.1870 0.7483 0.3764 1.0
H H10 4 0.1891 0.6754 0.5528 1.0
H H11 4 0.2254 0.5978 0.7541 1.0
H H12 4 0.2484 0.1152 0.6924 1.0
H H13 4 0.3100 0.2225 0.6702 1.0
H H14 4 0.3892 0.0621 0.9436 1.0
H H15 4 0.4116 0.2090 0.5600 1.0
H H16 4 0.4141 0.5377 0.7115 1.0
H H17 4 0.4633 0.6957 0.0566 1.0
C C18 4 0.0505 0.1812 0.0290 1.0
C C19 4 0.0524 0.2492 0.6994 1.0
C C20 4 0.0727 0.2205 0.5997 1.0
C C21 4 0.1057 0.6979 0.3352 1.0
C C22 4 0.1067 0.6278 0.5062 1.0
C C23 4 0.1296 0.5996 0.4071 1.0
C C24 4 0.2314 0.1685 0.6379 1.0
C C25 4 0.2660 0.0121 0.3740 1.0
C C26 4 0.2882 0.5377 0.7932 1.0
C C27 4 0.2911 0.5553 0.4476 1.0
C C28 4 0.3436 0.1511 0.5205 1.0
C C29 4 0.3605 0.1001 0.4322 1.0
C C30 4 0.3992 0.5015 0.7669 1.0
C C31 4 0.4719 0.1364 0.4041 1.0
C C32 4 0.4895 0.0860 0.3221 1.0
Br Br33 4 0.3598 0.6362 0.2163 1.0
N N34 4 0.2413 0.1197 0.5456 1.0
O O35 4 0.1545 0.5244 0.8959 1.0
O O36 4 0.2957 0.0433 0.9188 1.0
O O37 4 0.4089 0.6065 0.5051 1.0
]
|
[0.288,0.262,0.231,0.257,0.539,0.422,0.266,0.596,0.249,0.328,0.378,0.261,0.462,0.49,0.479,0.291,0.328,0.507,0.435,0.41,1.0,0.803,0.735,0.621,0.523,0.456,0.454,0.453,0.441,0.423,0.399,0.399,0.399,0.386,0.38,0.345,0.323,0.305,0.295,0.295]
|
COD
|
2219406
|
C13H12N2O2
|
data_[H96C104N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.7862]
_cell_length_b [25.8630]
_cell_length_c [12.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H12C13(NO)2]
_chemical_formula_sum '[H96 C104 N16 O16]'
_cell_volume [2416.5543]
_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 0.0180 0.5284 0.2928 1.0
H H1 8 0.0195 0.2183 0.0592 1.0
H H2 8 0.0345 0.2428 0.3886 1.0
H H3 8 0.0413 0.6247 0.9176 1.0
H H4 8 0.0583 0.1144 0.8955 1.0
H H5 8 0.1007 0.5597 0.7329 1.0
H H6 8 0.1194 0.1809 0.7151 1.0
H H7 8 0.1335 0.6575 0.3091 1.0
H H8 8 0.1641 0.7381 0.7486 1.0
H H9 8 0.1670 0.5673 0.0427 1.0
H H10 8 0.2228 0.0918 0.1997 1.0
H H11 8 0.2319 0.5256 0.4295 1.0
C C12 8 0.0138 0.5492 0.6848 1.0
C C13 8 0.0252 0.1089 0.4258 1.0
C C14 8 0.0409 0.1314 0.5280 1.0
C C15 8 0.0531 0.7337 0.5967 1.0
C C16 8 0.0628 0.7108 0.4946 1.0
C C17 8 0.0743 0.0791 0.8862 1.0
C C18 8 0.1527 0.1182 0.3436 1.0
C C19 8 0.1697 0.0029 0.9050 1.0
C C20 8 0.1729 0.7224 0.6791 1.0
C C21 8 0.1797 0.1648 0.5530 1.0
C C22 8 0.1974 0.6755 0.4696 1.0
C C23 8 0.1975 0.1886 0.6589 1.0
C C24 8 0.2143 0.6511 0.3645 1.0
N N25 8 0.0486 0.0009 0.8274 1.0
N N26 8 0.1907 0.0499 0.9426 1.0
O O27 8 0.1054 0.5767 0.1039 1.0
O O28 8 0.1317 0.0921 0.2452 1.0
]
|
[0.214,0.262,0.243,0.421,0.2,0.329,0.282,0.278,0.291,0.74,0.313,0.851,0.169,0.27,0.395,0.48,0.254,0.189,0.381,0.349,1.0,0.811,0.641,0.559,0.541,0.517,0.326,0.319,0.278,0.24,0.228,0.223,0.223,0.198,0.184,0.181,0.163,0.159,0.158,0.154]
|
COD
|
2205959
|
C14H35AsN2O5
|
data_[As4H140C56N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [15.5003]
_cell_length_b [6.4005]
_cell_length_c [20.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH35C14N2O5]
_chemical_formula_sum '[As4 H140 C56 N8 O20]'
_cell_volume [1878.5275]
_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
[
As As0 4 0.0241 0.0492 0.6097 1.0
H H1 4 0.0379 0.5194 0.7643 1.0
H H2 4 0.0504 0.6791 0.7169 1.0
H H3 4 0.0563 0.0467 0.2026 1.0
H H4 4 0.0811 0.5142 0.4200 1.0
H H5 4 0.0877 0.0045 0.4955 1.0
H H6 4 0.1154 0.1907 0.9373 1.0
H H7 4 0.1247 0.0472 0.0969 1.0
H H8 4 0.1388 0.6759 0.5839 1.0
H H9 4 0.1426 0.5124 0.5344 1.0
H H10 4 0.1585 0.6619 0.8701 1.0
H H11 4 0.1665 0.6534 0.3213 1.0
H H12 4 0.1815 0.2186 0.3365 1.0
H H13 4 0.1835 0.2428 0.7612 1.0
H H14 4 0.2056 0.6088 0.7522 1.0
H H15 4 0.2439 0.2002 0.6315 1.0
H H16 4 0.2749 0.5565 0.6734 1.0
H H17 4 0.2753 0.5066 0.9565 0.662
H H18 4 0.2833 0.2429 0.0737 1.0
H H19 4 0.2877 0.6561 0.5436 1.0
H H20 4 0.2914 0.6808 0.1027 1.0
H H21 4 0.3050 0.6290 0.4178 1.0
H H22 4 0.3332 0.1687 0.8318 1.0
H H23 4 0.3356 0.7447 0.8638 1.0
H H24 4 0.3434 0.0908 0.3155 1.0
H H25 4 0.3470 0.5922 0.9820 0.338
H H26 4 0.3476 0.2364 0.9421 1.0
H H27 4 0.3816 0.5919 0.9888 0.662
H H28 4 0.3928 0.0954 0.6904 1.0
H H29 4 0.4043 0.1687 0.2177 1.0
H H30 4 0.4152 0.0563 0.0552 1.0
H H31 4 0.4245 0.6443 0.9528 0.338
H H32 4 0.4286 0.1302 0.4332 1.0
H H33 4 0.4417 0.6653 0.6801 1.0
H H34 4 0.4436 0.7059 0.1148 1.0
H H35 4 0.4681 0.1568 0.6194 1.0
H H36 4 0.4706 0.7166 0.3103 1.0
H H37 4 0.4796 0.0109 0.8933 1.0
C C38 4 0.1737 0.5549 0.7819 1.0
C C39 4 0.1930 0.7092 0.8419 1.0
C C40 4 0.2081 0.1669 0.3036 1.0
C C41 4 0.2609 0.5189 0.6234 1.0
C C42 4 0.2888 0.2091 0.1217 1.0
C C43 4 0.2965 0.7385 0.8913 1.0
C C44 4 0.3106 0.6770 0.5952 1.0
C C45 4 0.3157 0.1873 0.3391 1.0
C C46 4 0.3287 0.5461 0.9446 0.662
C C47 4 0.3592 0.1406 0.4179 1.0
C C48 4 0.3593 0.5906 0.9389 0.338
C C49 4 0.3901 0.2430 0.6755 1.0
C C50 4 0.4185 0.6667 0.6280 1.0
C C51 4 0.4574 0.0249 0.1050 1.0
C C52 4 0.4673 0.2212 0.1485 1.0
N N53 4 0.0693 0.5513 0.7370 1.0
N N54 4 0.1565 0.5423 0.5805 1.0
O O55 4 0.0270 0.5597 0.1832 1.0
O O56 4 0.0328 0.1896 0.1165 1.0
O O57 4 0.0885 0.0135 0.4541 1.0
O O58 4 0.1034 0.5513 0.0829 1.0
O O59 4 0.1293 0.0555 0.9418 1.0
]
|
[0.208,0.928,0.473,0.304,0.223,0.639,0.21,0.962,0.493,0.876,0.493,0.726,0.473,0.429,0.514,0.314,0.446,0.627,0.369,0.498,1.0,0.708,0.595,0.572,0.465,0.436,0.395,0.388,0.318,0.288,0.286,0.274,0.266,0.238,0.225,0.22,0.216,0.212,0.208,0.199]
|
COD
|
2204176
|
C7H11N3O4
|
data_[H22C14N6O8]
loop_
_atom_type_symbol
_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 [4.6318]
_cell_length_b [9.8575]
_cell_length_c [10.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H11C7N3O4]
_chemical_formula_sum '[H22 C14 N6 O8]'
_cell_volume [485.0688]
_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 0.0050 0.7890 0.9240 1.0
H H1 2 0.0340 0.9500 0.9440 1.0
H H2 2 0.0670 0.2891 0.6166 1.0
H H3 2 0.0690 0.0760 0.4810 1.0
H H4 2 0.2610 0.8700 0.8590 1.0
H H5 2 0.3240 0.1680 0.7960 1.0
H H6 2 0.3550 0.7160 0.1490 1.0
H H7 2 0.3700 0.5239 0.5357 1.0
H H8 2 0.3740 0.8910 0.2989 1.0
H H9 2 0.3920 0.6470 0.2890 1.0
H H10 2 0.4660 0.8900 0.6204 1.0
C C11 2 0.0618 0.8739 0.8883 1.0
C C12 2 0.1392 0.3140 0.3113 1.0
C C13 2 0.2362 0.4532 0.5127 1.0
C C14 2 0.2570 0.3293 0.5998 1.0
C C15 2 0.3567 0.3571 0.4132 1.0
C C16 2 0.4480 0.3407 0.7187 1.0
C C17 2 0.4848 0.7029 0.2241 1.0
N N18 2 0.2816 0.4247 0.8067 1.0
N N19 2 0.4227 0.5193 0.8538 1.0
N N20 2 0.4666 0.1089 0.0984 1.0
O O21 2 0.0147 0.7159 0.6834 1.0
O O22 2 0.0413 0.0039 0.5172 1.0
O O23 2 0.1410 0.4005 0.2153 1.0
O O24 2 0.4021 0.2513 0.5050 1.0
]
|
[0.306,0.345,0.296,0.403,0.475,0.31,0.356,0.374,0.353,0.36,0.362,0.448,0.416,0.414,0.488,0.72,0.642,0.561,0.274,0.432,1.0,0.842,0.812,0.78,0.633,0.603,0.583,0.574,0.526,0.485,0.447,0.437,0.432,0.424,0.389,0.38,0.377,0.355,0.342,0.336]
|
COD
|
2020130
|
C19H22N2O3
|
data_[H88C76N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4152]
_cell_length_b [8.9071]
_cell_length_c [17.4774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C19N2O3]
_chemical_formula_sum '[H88 C76 N8 O12]'
_cell_volume [1743.8434]
_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 0.0085 0.5512 0.8032 1.0
H H1 4 0.0354 0.2230 0.2685 1.0
H H2 4 0.0470 0.2284 0.6234 1.0
H H3 4 0.0475 0.6227 0.5235 1.0
H H4 4 0.0797 0.1472 0.8359 1.0
H H5 4 0.0951 0.0711 0.6117 1.0
H H6 4 0.1240 0.5029 0.2461 1.0
H H7 4 0.1365 0.7167 0.1371 1.0
H H8 4 0.1611 0.0500 0.9919 1.0
H H9 4 0.1941 0.0923 0.2308 1.0
H H10 4 0.2269 0.1628 0.3668 1.0
H H11 4 0.2456 0.7184 0.3949 1.0
H H12 4 0.2750 0.1797 0.8555 1.0
H H13 4 0.2921 0.6584 0.8524 1.0
H H14 4 0.3272 0.1448 0.2792 1.0
H H15 4 0.3406 0.7266 0.2191 1.0
H H16 4 0.3585 0.6870 0.3789 1.0
H H17 4 0.3650 0.0595 0.0726 1.0
H H18 4 0.4179 0.7460 0.5216 1.0
H H19 4 0.4424 0.1965 0.2404 1.0
H H20 4 0.4646 0.6302 0.9788 1.0
H H21 4 0.4821 0.1952 0.6866 1.0
C C22 4 0.0740 0.0842 0.7217 1.0
C C23 4 0.0926 0.1958 0.7909 1.0
C C24 4 0.1031 0.1488 0.6527 1.0
C C25 4 0.1295 0.6182 0.5565 1.0
C C26 4 0.1704 0.1048 0.5164 1.0
C C27 4 0.1827 0.7144 0.6243 1.0
C C28 4 0.1975 0.5153 0.5374 1.0
C C29 4 0.2182 0.2415 0.3262 1.0
C C30 4 0.2449 0.1785 0.2556 1.0
C C31 4 0.2820 0.0864 0.5886 1.0
C C32 4 0.3048 0.7084 0.6734 1.0
C C33 4 0.3084 0.1643 0.6646 1.0
C C34 4 0.3155 0.7376 0.8937 1.0
C C35 4 0.3193 0.5093 0.5859 1.0
C C36 4 0.3686 0.5089 0.0774 1.0
C C37 4 0.3742 0.6052 0.6545 1.0
C C38 4 0.3936 0.6752 0.9791 1.0
C C39 4 0.4371 0.2011 0.7202 1.0
C C40 4 0.4933 0.0975 0.7954 1.0
N N41 4 0.0824 0.1257 0.4574 1.0
N N42 4 0.2253 0.2089 0.6887 1.0
O O43 4 0.3240 0.5631 0.9975 1.0
O O44 4 0.4339 0.0119 0.8154 1.0
O O45 4 0.4675 0.5429 0.1305 1.0
]
|
[0.296,0.325,0.307,0.127,0.194,0.278,0.41,0.28,0.236,0.376,0.252,0.385,0.364,0.682,0.218,0.583,0.476,0.252,0.202,0.722,1.0,0.895,0.822,0.753,0.657,0.646,0.614,0.492,0.469,0.443,0.439,0.395,0.365,0.357,0.355,0.343,0.326,0.297,0.287,0.284]
|
COD
|
2018340
|
C100H76Ag4N4O8P4S8
|
data_[Ag4P4H76C100S8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [P-1]
_cell_length_a [13.8913]
_cell_length_b [14.0768]
_cell_length_c [14.1309]
_cell_angle_alpha [77.7710]
_cell_angle_beta [73.5720]
_cell_angle_gamma [66.6033]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgPH19C25S2NO2]
_chemical_formula_sum '[Ag4 P4 H76 C100 S8 N4 O8]'
_cell_volume [2416.9104]
_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 2 0.0700 0.8522 0.0687 1.0
Ag Ag1 2 0.1528 0.9407 0.7807 1.0
P P2 2 0.0294 0.7099 0.0456 1.0
P P3 2 0.3014 0.8337 0.6685 1.0
H H4 2 0.0178 0.5129 0.1602 1.0
H H5 2 0.0444 0.1513 0.2743 1.0
H H6 2 0.0562 0.1490 0.1096 1.0
H H7 2 0.0661 0.7043 0.6480 1.0
H H8 2 0.0704 0.5424 0.5205 1.0
H H9 2 0.0970 0.9616 0.4176 1.0
H H10 2 0.1090 0.2439 0.7679 1.0
H H11 2 0.1250 0.9326 0.5766 1.0
H H12 2 0.1346 0.3434 0.0009 1.0
H H13 2 0.1436 0.3625 0.2199 1.0
H H14 2 0.1471 0.5560 0.9035 1.0
H H15 2 0.1619 0.5572 0.7367 1.0
H H16 2 0.2172 0.7273 0.2442 1.0
H H17 2 0.2385 0.8985 0.2886 1.0
H H18 2 0.2499 0.4725 0.4414 1.0
H H19 2 0.2507 0.6279 0.0364 1.0
H H20 2 0.2702 0.2555 0.6813 1.0
H H21 2 0.3003 0.3489 0.9146 1.0
H H22 2 0.3202 0.3452 0.1851 1.0
H H23 2 0.3205 0.5632 0.3024 1.0
H H24 2 0.3232 0.2196 0.3693 1.0
H H25 2 0.3238 0.0732 0.8598 1.0
H H26 2 0.3340 0.0232 0.6420 1.0
H H27 2 0.3510 0.0447 0.3952 1.0
H H28 2 0.3560 0.6447 0.5771 1.0
H H29 2 0.3583 0.7040 0.8404 1.0
H H30 2 0.3613 0.0397 0.1422 1.0
H H31 2 0.3674 0.3068 0.7539 1.0
H H32 2 0.3735 0.4778 0.0937 1.0
H H33 2 0.3748 0.1903 0.0460 1.0
H H34 2 0.4080 0.8062 0.3180 1.0
H H35 2 0.4318 0.4698 0.6244 1.0
H H36 2 0.4343 0.5282 0.8857 1.0
H H37 2 0.4354 0.7787 0.4754 1.0
H H38 2 0.4671 0.2747 0.3439 1.0
H H39 2 0.4726 0.4118 0.7783 1.0
H H40 2 0.4803 0.0742 0.6079 1.0
H H41 2 0.4916 0.0889 0.8135 1.0
C C42 2 0.0017 0.1649 0.6740 1.0
C C43 2 0.0048 0.2103 0.2385 1.0
C C44 2 0.0130 0.2092 0.1397 1.0
C C45 2 0.0398 0.6777 0.4303 1.0
C C46 2 0.0427 0.7027 0.9155 1.0
C C47 2 0.0603 0.7037 0.7153 1.0
C C48 2 0.0822 0.7336 0.3480 1.0
C C49 2 0.0894 0.5068 0.1467 1.0
C C50 2 0.1003 0.5796 0.4657 1.0
C C51 2 0.1035 0.2926 0.8939 1.0
C C52 2 0.1083 0.6158 0.8679 1.0
C C53 2 0.1172 0.6163 0.7681 1.0
C C54 2 0.1203 0.5868 0.0921 1.0
C C55 2 0.1467 0.2663 0.7978 1.0
C C56 2 0.1621 0.3246 0.9367 1.0
C C57 2 0.1651 0.4163 0.1821 1.0
C C58 2 0.1656 0.9245 0.4291 1.0
C C59 2 0.1827 0.9070 0.5244 1.0
C C60 2 0.1877 0.6907 0.2998 1.0
C C61 2 0.2065 0.5381 0.4178 1.0
C C62 2 0.2282 0.5743 0.0731 1.0
C C63 2 0.2434 0.2724 0.7461 1.0
C C64 2 0.2491 0.5929 0.3350 1.0
C C65 2 0.2495 0.8870 0.3527 1.0
C C66 2 0.2608 0.3288 0.8848 1.0
C C67 2 0.2700 0.4060 0.1618 1.0
C C68 2 0.2789 0.9004 0.9770 1.0
C C69 2 0.2829 0.8530 0.5427 1.0
C C70 2 0.3011 0.3032 0.7892 1.0
C C71 2 0.3016 0.4849 0.1075 1.0
C C72 2 0.3505 0.8322 0.3701 1.0
C C73 2 0.3509 0.6943 0.7024 1.0
C C74 2 0.3666 0.8157 0.4643 1.0
C C75 2 0.3723 0.6221 0.6394 1.0
C C76 2 0.3737 0.6572 0.7958 1.0
C C77 2 0.3766 0.9297 0.9349 1.0
C C78 2 0.3835 0.0203 0.8787 1.0
C C79 2 0.3921 0.1707 0.3687 1.0
C C80 2 0.4031 0.9735 0.6376 1.0
C C81 2 0.4086 0.0668 0.3835 1.0
C C82 2 0.4174 0.5174 0.6678 1.0
C C83 2 0.4190 0.5518 0.8231 1.0
C C84 2 0.4199 0.8677 0.6497 1.0
C C85 2 0.4274 0.0483 0.1215 1.0
C C86 2 0.4349 0.1376 0.0645 1.0
C C87 2 0.4412 0.4828 0.7598 1.0
C C88 2 0.4656 0.8532 0.9646 1.0
C C89 2 0.4788 0.2039 0.3528 1.0
C C90 2 0.4841 0.0287 0.8515 1.0
C C91 2 0.4909 0.0036 0.6190 1.0
S S92 2 0.0286 0.9259 0.2312 1.0
S S93 2 0.0954 0.2480 0.5293 1.0
S S94 2 0.1562 0.9756 0.9519 1.0
S S95 2 0.4223 0.7575 0.0444 1.0
N N96 2 0.0959 0.1478 0.6165 1.0
N N97 2 0.2958 0.8116 0.0341 1.0
O O98 2 0.1151 0.2144 0.4345 1.0
O O99 2 0.1632 0.2964 0.5412 1.0
O O100 2 0.4286 0.7584 0.1434 1.0
O O101 2 0.4688 0.6591 0.0063 1.0
]
|
[0.37,0.505,0.215,0.258,0.523,0.146,0.241,0.327,0.56,0.278,0.296,0.232,0.234,0.203,0.369,0.299,0.307,0.503,0.405,0.472,1.0,0.865,0.854,0.761,0.727,0.688,0.674,0.638,0.632,0.623,0.62,0.615,0.59,0.574,0.568,0.566,0.55,0.545,0.543,0.531]
|
COD
|
2222664
|
C20H14FNO4S
|
data_[H28C40S2N2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5504]
_cell_length_b [9.9558]
_cell_length_c [12.5862]
_cell_angle_alpha [89.5250]
_cell_angle_beta [77.8080]
_cell_angle_gamma [81.9370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C20SNO4F]
_chemical_formula_sum '[H28 C40 S2 N2 O8 F2]'
_cell_volume [915.4047]
_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 0.0188 0.2579 0.2214 1.0
H H1 2 0.0867 0.6399 0.9243 1.0
H H2 2 0.1283 0.9677 0.5619 1.0
H H3 2 0.1406 0.6640 0.2153 1.0
H H4 2 0.1932 0.4093 0.5949 1.0
H H5 2 0.2672 0.0289 0.3019 1.0
H H6 2 0.2980 0.0836 0.6518 1.0
H H7 2 0.3026 0.3090 0.7407 1.0
H H8 2 0.3297 0.8910 0.9632 1.0
H H9 2 0.3389 0.2493 0.3548 1.0
H H10 2 0.4111 0.8986 0.2999 1.0
H H11 2 0.4319 0.5484 0.2032 1.0
H H12 2 0.4370 0.0014 0.2047 1.0
H H13 2 0.4940 0.6332 0.5550 1.0
C C14 2 0.0248 0.8599 0.1011 1.0
C C15 2 0.0470 0.6553 0.7708 1.0
C C16 2 0.0820 0.5862 0.6743 1.0
C C17 2 0.1107 0.5944 0.8574 1.0
C C18 2 0.1745 0.4561 0.6608 1.0
C C19 2 0.2064 0.7895 0.0917 1.0
C C20 2 0.2089 0.4676 0.8446 1.0
C C21 2 0.2358 0.9238 0.5786 1.0
C C22 2 0.2373 0.6869 0.1626 1.0
C C23 2 0.2391 0.3966 0.7478 1.0
C C24 2 0.2945 0.7893 0.5496 1.0
C C25 2 0.3378 0.9927 0.6324 1.0
C C26 2 0.3494 0.8228 0.0121 1.0
C C27 2 0.3947 0.9927 0.2816 1.0
C C28 2 0.4118 0.6180 0.1556 1.0
C C29 2 0.4443 0.3479 0.9216 1.0
C C30 2 0.4462 0.2053 0.3716 1.0
C C31 2 0.4542 0.7240 0.5745 1.0
C C32 2 0.4799 0.2471 0.9927 1.0
C C33 2 0.4972 0.9299 0.6581 1.0
S S34 2 0.1611 0.6991 0.4872 1.0
N N35 2 0.1212 0.0868 0.8909 1.0
O O36 2 0.0160 0.6521 0.5871 1.0
O O37 2 0.0493 0.7868 0.4305 1.0
O O38 2 0.2671 0.4109 0.9354 1.0
O O39 2 0.2714 0.5820 0.4328 1.0
F F40 2 0.3393 0.2172 0.0704 1.0
]
|
[0.231,0.31,0.313,0.208,0.242,0.179,0.254,0.16,0.275,0.311,0.26,0.191,0.499,0.183,0.27,0.187,0.537,0.25,0.342,0.338,1.0,0.652,0.613,0.507,0.464,0.371,0.244,0.182,0.171,0.164,0.147,0.146,0.105,0.104,0.102,0.1,0.096,0.081,0.078,0.075]
|
COD
|
2023006
|
C16H11FN2O
|
data_[H44C64N8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [23.6120]
_cell_length_b [7.2392]
_cell_length_c [7.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H11C16N2OF]
_chemical_formula_sum '[H44 C64 N8 O4 F4]'
_cell_volume [1232.7957]
_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 0.0285 0.0654 0.2792 1.0
H H1 4 0.0511 0.7526 0.3206 1.0
H H2 4 0.0613 0.8265 0.8575 1.0
H H3 4 0.0752 0.2925 0.5014 1.0
H H4 4 0.1000 0.5839 0.6042 1.0
H H5 4 0.1099 0.4996 0.0580 1.0
H H6 4 0.1304 0.0280 0.9664 1.0
H H7 4 0.1455 0.0756 0.4304 1.0
H H8 4 0.1732 0.8133 0.6876 1.0
H H9 4 0.2349 0.9015 0.2161 1.0
H H10 4 0.2406 0.1527 0.4601 1.0
C C11 4 0.0009 0.9823 0.3267 1.0
C C12 4 0.0144 0.7976 0.3506 1.0
C C13 4 0.0266 0.3187 0.9186 1.0
C C14 4 0.0527 0.9538 0.8718 1.0
C C15 4 0.0811 0.2586 0.9609 1.0
C C16 4 0.0937 0.0731 0.9374 1.0
C C17 4 0.1140 0.3244 0.5144 1.0
C C18 4 0.1288 0.4969 0.5748 1.0
C C19 4 0.1558 0.1955 0.4718 1.0
C C20 4 0.1863 0.5474 0.5941 1.0
C C21 4 0.1975 0.6573 0.1261 1.0
C C22 4 0.2021 0.7276 0.6565 1.0
C C23 4 0.2120 0.4712 0.0655 1.0
C C24 4 0.2124 0.2415 0.4897 1.0
C C25 4 0.2285 0.4166 0.5506 1.0
C C26 4 0.2433 0.7806 0.1729 1.0
N N27 4 0.1208 0.3898 0.0197 1.0
N N28 4 0.1745 0.3449 0.0164 1.0
O O29 4 0.1465 0.7103 0.1361 1.0
F F30 4 0.0153 0.5004 0.9401 1.0
]
|
[0.21,0.21,0.569,0.569,0.886,0.564,0.307,0.438,0.256,0.256,0.39,0.56,0.578,0.351,0.351,0.277,0.578,0.504,0.504,0.197,1.0,0.959,0.43,0.426,0.415,0.407,0.326,0.287,0.262,0.256,0.219,0.2,0.167,0.159,0.157,0.156,0.155,0.133,0.133,0.131]
|
COD
|
2236091
|
C20H16O4S
|
data_[H128C160S8.0O32]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [10.7988]
_cell_length_b [20.4877]
_cell_length_c [15.7324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H16C20SO4]
_chemical_formula_sum '[H128 C160 S8.0 O32]'
_cell_volume [3480.6767]
_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 0.0011 0.5626 0.0796 1.0
H H1 8 0.0088 0.1079 0.2866 1.0
H H2 8 0.0229 0.7178 0.2320 1.0
H H3 8 0.0316 0.5778 0.7627 0.325
H H4 8 0.0629 0.7162 0.6164 1.0
H H5 8 0.1083 0.1914 0.9890 1.0
H H6 8 0.1429 0.2036 0.5959 0.675
H H7 8 0.1499 0.1263 0.8309 1.0
H H8 8 0.1885 0.6461 0.3687 1.0
H H9 8 0.1925 0.0901 0.0165 1.0
H H10 8 0.2047 0.5235 0.5132 1.0
H H11 8 0.2058 0.0472 0.3416 1.0
H H12 8 0.2250 0.5684 0.5927 1.0
H H13 8 0.2278 0.5040 0.0939 1.0
H H14 8 0.2337 0.5768 0.2596 1.0
H H15 8 0.2351 0.0021 0.2636 1.0
H H16 8 0.2489 0.2050 0.7419 1.0
C C17 8 0.0081 0.6342 0.1667 1.0
C C18 8 0.0144 0.6072 0.0866 1.0
C C19 8 0.0268 0.6998 0.1778 1.0
C C20 8 0.0273 0.1078 0.7189 0.325
C C21 8 0.0297 0.1322 0.6381 1.0
C C22 8 0.0404 0.6459 0.0162 1.0
C C23 8 0.0487 0.6116 0.9325 1.0
C C24 8 0.0488 0.6795 0.4435 1.0
C C25 8 0.0514 0.7393 0.1086 1.0
C C26 8 0.0523 0.0569 0.0884 1.0
C C27 8 0.0592 0.7129 0.0273 1.0
C C28 8 0.0640 0.5740 0.3772 1.0
C C29 8 0.0653 0.1620 0.0228 1.0
C C30 8 0.1024 0.7452 0.4550 1.0
C C31 8 0.1127 0.6346 0.3924 1.0
C C32 8 0.1157 0.1011 0.0390 1.0
C C33 8 0.1211 0.1768 0.6412 0.675
C C34 8 0.1267 0.1334 0.7748 1.0
C C35 8 0.1833 0.1782 0.7259 1.0
C C36 8 0.2079 0.5246 0.5742 1.0
C C37 8 0.2373 0.5392 0.2958 1.0
S S38 8 0.0134 0.0915 0.7295 0.675
S S39 8 0.1472 0.1893 0.6325 0.325
O O40 8 0.0921 0.5040 0.6079 1.0
O O41 8 0.1147 0.5636 0.9262 1.0
O O42 8 0.1182 0.5264 0.3294 1.0
O O43 8 0.1827 0.7337 0.9076 1.0
]
|
[0.125,0.23,0.272,0.291,0.318,0.387,0.563,0.212,0.241,0.267,0.506,0.182,0.306,0.318,0.227,0.247,0.643,0.298,0.674,0.403,1.0,0.355,0.351,0.23,0.204,0.18,0.161,0.161,0.155,0.148,0.143,0.142,0.14,0.14,0.135,0.129,0.129,0.12,0.108,0.104]
|
COD
|
2232752
|
C15H23N3O2
|
data_[H92C60N12O8]
loop_
_atom_type_symbol
_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 [11.1919]
_cell_length_b [11.7913]
_cell_length_c [12.2774]
_cell_angle_alpha [90.2550]
_cell_angle_beta [105.0500]
_cell_angle_gamma [102.6000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C15N3O2]
_chemical_formula_sum '[H92 C60 N12 O8]'
_cell_volume [1523.7450]
_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 0.0008 0.9122 0.0797 1.0
H H1 2 0.0048 0.4310 0.6829 1.0
H H2 2 0.0197 0.6636 0.8810 1.0
H H3 2 0.0230 0.6910 0.7568 1.0
H H4 2 0.0235 0.1753 0.3962 1.0
H H5 2 0.0343 0.2047 0.5237 1.0
H H6 2 0.0387 0.7026 0.3031 1.0
H H7 2 0.0490 0.8641 0.8624 1.0
H H8 2 0.0506 0.2198 0.9613 1.0
H H9 2 0.0526 0.9822 0.3410 1.0
H H10 2 0.0624 0.4697 0.9379 1.0
H H11 2 0.0734 0.3782 0.4362 1.0
H H12 2 0.0859 0.6512 0.4199 1.0
H H13 2 0.0977 0.1675 0.8668 1.0
H H14 2 0.1516 0.9209 0.4181 1.0
H H15 2 0.1525 0.1042 0.0925 1.0
H H16 2 0.1557 0.6010 0.2233 1.0
H H17 2 0.1632 0.9541 0.2971 1.0
H H18 2 0.1691 0.8386 0.9485 1.0
H H19 2 0.1719 0.4202 0.9119 1.0
H H20 2 0.1727 0.8660 0.8244 1.0
H H21 2 0.1743 0.4493 0.0373 1.0
H H22 2 0.1820 0.3409 0.3960 1.0
H H23 2 0.1995 0.3690 0.5248 1.0
H H24 2 0.1998 0.0523 0.9980 1.0
H H25 2 0.1999 0.5451 0.3381 1.0
H H26 2 0.2183 0.6452 0.0152 1.0
H H27 2 0.2217 0.1492 0.3518 1.0
H H28 2 0.2525 0.4144 0.7285 1.0
H H29 2 0.2551 0.9118 0.6484 1.0
H H30 2 0.2991 0.7146 0.5044 1.0
H H31 2 0.3102 0.0880 0.4413 1.0
H H32 2 0.3150 0.5956 0.9675 1.0
H H33 2 0.3153 0.2224 0.8948 1.0
H H34 2 0.3642 0.0196 0.2363 1.0
H H35 2 0.3664 0.5180 0.2009 1.0
H H36 2 0.3930 0.5602 0.4756 1.0
H H37 2 0.4008 0.0638 0.9666 1.0
H H38 2 0.4125 0.8029 0.4771 1.0
H H39 2 0.4263 0.3073 0.9823 1.0
H H40 2 0.4381 0.3489 0.7431 1.0
H H41 2 0.4405 0.8467 0.7218 1.0
H H42 2 0.4832 0.6488 0.5737 1.0
H H43 2 0.4869 0.8500 0.9482 1.0
H H44 2 0.4917 0.3492 0.5462 1.0
H H45 2 0.4997 0.1534 0.9216 1.0
C C46 2 0.0640 0.6364 0.3394 1.0
C C47 2 0.0720 0.1520 0.9350 1.0
C C48 2 0.0736 0.7004 0.8348 1.0
C C49 2 0.0820 0.2092 0.4676 1.0
C C50 2 0.1204 0.8291 0.8708 1.0
C C51 2 0.1395 0.3360 0.4550 1.0
C C52 2 0.1400 0.9773 0.3624 1.0
C C53 2 0.1518 0.4723 0.9611 1.0
C C54 2 0.1784 0.6149 0.3048 1.0
C C55 2 0.1800 0.1218 0.0245 1.0
C C56 2 0.2232 0.0954 0.4114 1.0
C C57 2 0.2258 0.5955 0.9554 1.0
C C58 2 0.2293 0.6377 0.7581 1.0
C C59 2 0.2325 0.1364 0.6123 1.0
C C60 2 0.3130 0.7903 0.2631 1.0
C C61 2 0.3149 0.2901 0.1422 1.0
C C62 2 0.3318 0.4656 0.7508 1.0
C C63 2 0.3342 0.9633 0.6648 1.0
C C64 2 0.3429 0.5831 0.7759 1.0
C C65 2 0.3452 0.0809 0.6463 1.0
C C66 2 0.3600 0.7245 0.4596 1.0
C C67 2 0.3719 0.2296 0.9704 1.0
C C68 2 0.4371 0.8810 0.2931 1.0
C C69 2 0.4391 0.9961 0.2681 1.0
C C70 2 0.4394 0.3795 0.1776 1.0
C C71 2 0.4415 0.4944 0.2054 1.0
C C72 2 0.4421 0.4269 0.7600 1.0
C C73 2 0.4439 0.6381 0.4938 1.0
C C74 2 0.4445 0.9249 0.7084 1.0
C C75 2 0.4539 0.1411 0.9783 1.0
N N76 2 0.1795 0.6426 0.8460 1.0
N N77 2 0.1805 0.1426 0.5018 1.0
N N78 2 0.2907 0.7118 0.3391 1.0
N N79 2 0.2957 0.2155 0.0529 1.0
N N80 2 0.4548 0.6596 0.8125 1.0
N N81 2 0.4572 0.1578 0.6654 1.0
O O82 2 0.1897 0.6771 0.6666 1.0
O O83 2 0.1964 0.1775 0.6874 1.0
O O84 2 0.2371 0.2878 0.1980 1.0
O O85 2 0.2400 0.7894 0.1686 1.0
]
|
[0.213,0.183,0.182,0.501,0.323,0.341,0.344,0.255,0.218,0.351,0.257,0.394,0.252,0.256,0.224,0.259,0.439,0.347,0.186,0.376,1.0,0.872,0.86,0.808,0.785,0.721,0.691,0.572,0.554,0.551,0.545,0.521,0.491,0.488,0.485,0.456,0.417,0.378,0.374,0.373]
|
COD
|
2229577
|
C16H20O4
|
data_[H40C32O8]
loop_
_atom_type_symbol
_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 [5.8213]
_cell_length_b [7.7638]
_cell_length_c [17.8532]
_cell_angle_alpha [80.9730]
_cell_angle_beta [88.9770]
_cell_angle_gamma [75.0330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C4O]
_chemical_formula_sum '[H40 C32 O8]'
_cell_volume [769.6371]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0003 0.4717 0.3259 1.0
H H1 2 0.0071 0.8889 0.7198 1.0
H H2 2 0.0075 0.7507 0.0195 1.0
H H3 2 0.0483 0.4599 0.4130 1.0
H H4 2 0.1411 0.9226 0.6440 1.0
H H5 2 0.1696 0.2051 0.6728 1.0
H H6 2 0.2115 0.3200 0.3675 1.0
H H7 2 0.2389 0.9329 0.1920 1.0
H H8 2 0.2550 0.3589 0.9022 1.0
H H9 2 0.2557 0.8957 0.0671 1.0
H H10 2 0.2801 0.3177 0.7774 1.0
H H11 2 0.3032 0.3256 0.1887 1.0
H H12 2 0.3046 0.8279 0.3281 1.0
H H13 2 0.3048 0.3394 0.0612 1.0
H H14 2 0.3520 0.7683 0.5276 1.0
H H15 2 0.3837 0.9232 0.4638 1.0
H H16 2 0.4133 0.4844 0.1540 1.0
H H17 2 0.4236 0.6677 0.9407 1.0
H H18 2 0.4911 0.2786 0.5423 1.0
H H19 2 0.4931 0.1621 0.0960 1.0
C C20 2 0.0006 0.7658 0.0702 1.0
C C21 2 0.0257 0.1865 0.7781 1.0
C C22 2 0.0466 0.1512 0.6969 1.0
C C23 2 0.1213 0.4433 0.3651 1.0
C C24 2 0.1264 0.9451 0.6960 1.0
C C25 2 0.1361 0.8750 0.1733 1.0
C C26 2 0.1474 0.8521 0.0985 1.0
C C27 2 0.1562 0.2981 0.8832 1.0
C C28 2 0.1577 0.7879 0.4330 1.0
C C29 2 0.1705 0.2740 0.8082 1.0
C C30 2 0.1855 0.7662 0.3495 1.0
C C31 2 0.2830 0.5652 0.3477 1.0
C C32 2 0.3590 0.8638 0.7373 1.0
C C33 2 0.3691 0.8014 0.4741 1.0
C C34 2 0.4381 0.3543 0.1618 1.0
C C35 2 0.4545 0.2916 0.0882 1.0
O O36 2 0.0282 0.2091 0.5358 1.0
O O37 2 0.3458 0.7309 0.7934 1.0
O O38 2 0.4638 0.0866 0.2774 1.0
O O39 2 0.4918 0.5069 0.3355 1.0
]
|
[0.203,0.293,0.247,0.281,0.194,0.267,0.279,0.357,0.23,0.19,0.398,0.111,0.26,0.417,0.487,0.321,0.246,0.306,0.24,0.343,1.0,0.872,0.567,0.412,0.393,0.343,0.334,0.32,0.296,0.288,0.278,0.274,0.27,0.261,0.187,0.183,0.181,0.176,0.175,0.163]
|
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