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
|
1543752
|
C14H11Cl2NO2
|
data_[H44C56N4Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5774]
_cell_length_b [13.2440]
_cell_length_c [14.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C14N(ClO)2]
_chemical_formula_sum '[H44 C56 N4 Cl8 O8]'
_cell_volume [1343.0429]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0109 0.6985 0.5410 1.0
H H1 4 0.0466 0.1691 0.1740 1.0
H H2 4 0.0487 0.6859 0.0640 1.0
H H3 4 0.0706 0.5075 0.2435 1.0
H H4 4 0.2423 0.6899 0.4757 1.0
H H5 4 0.2551 0.2271 0.3265 1.0
H H6 4 0.3145 0.6306 0.2135 1.0
H H7 4 0.3187 0.7016 0.0150 1.0
H H8 4 0.3824 0.1717 0.5760 1.0
H H9 4 0.4614 0.1633 0.1289 1.0
H H10 4 0.4778 0.5415 0.8150 1.0
C C11 4 0.0509 0.2381 0.1866 1.0
C C12 4 0.0547 0.5974 0.8632 1.0
C C13 4 0.0675 0.0611 0.7292 1.0
C C14 4 0.0700 0.6989 0.8889 1.0
C C15 4 0.1101 0.7498 0.0625 1.0
C C16 4 0.1763 0.2279 0.7787 1.0
C C17 4 0.1831 0.1266 0.7988 1.0
C C18 4 0.2036 0.7430 0.9870 1.0
C C19 4 0.2550 0.7255 0.6658 1.0
C C20 4 0.3095 0.6285 0.6998 1.0
C C21 4 0.3459 0.6973 0.2333 1.0
C C22 4 0.4445 0.6080 0.7950 1.0
C C23 4 0.4715 0.1851 0.6406 1.0
C C24 4 0.4801 0.7165 0.3280 1.0
N N25 4 0.1738 0.5206 0.9340 1.0
Cl Cl26 4 0.2031 0.5273 0.6206 1.0
Cl Cl27 4 0.3364 0.0815 0.9152 1.0
O O28 4 0.2145 0.0551 0.4010 1.0
O O29 4 0.2220 0.5342 0.0228 1.0
]
|
[0.292,0.273,0.579,0.327,0.166,0.285,0.299,0.268,0.538,0.463,0.323,0.373,0.575,0.352,0.459,0.209,0.332,0.563,0.405,0.403,1.0,0.983,0.568,0.545,0.378,0.232,0.215,0.19,0.189,0.183,0.18,0.159,0.156,0.149,0.14,0.13,0.127,0.118,0.118,0.116]
|
COD
|
2232925
|
C40H30N8O2Pd
|
data_[H60Pd2C80N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.7509]
_cell_length_b [11.9846]
_cell_length_c [13.4898]
_cell_angle_alpha [78.8080]
_cell_angle_beta [89.3570]
_cell_angle_gamma [63.5350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H30PdC40(N4O)2]
_chemical_formula_sum '[H60 Pd2 C80 N16 O4]'
_cell_volume [1662.1998]
_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 0.0143 0.9153 0.6968 1.0
H H1 2 0.0219 0.8094 0.9825 1.0
H H2 2 0.0613 0.4511 0.8971 1.0
H H3 2 0.0892 0.4054 0.7369 1.0
H H4 2 0.0977 0.9960 0.8427 1.0
H H5 2 0.1040 0.1263 0.8217 1.0
H H6 2 0.1296 0.9107 0.2143 1.0
H H7 2 0.1375 0.4744 0.0438 1.0
H H8 2 0.1404 0.0404 0.9312 1.0
H H9 2 0.1409 0.0229 0.6136 1.0
H H10 2 0.1491 0.6977 0.3598 1.0
H H11 2 0.1691 0.7070 0.8726 1.0
H H12 2 0.1989 0.8123 0.4563 1.0
H H13 2 0.2204 0.1829 0.0117 1.0
H H14 2 0.2227 0.5051 0.8034 1.0
H H15 2 0.2302 0.9639 0.5310 1.0
H H16 2 0.2310 0.1752 0.6382 1.0
H H17 2 0.2443 0.4612 0.6421 1.0
H H18 2 0.2664 0.8947 0.6455 1.0
H H19 2 0.2812 0.4995 0.3002 1.0
H H20 2 0.3056 0.1714 0.7949 1.0
H H21 2 0.3085 0.4493 0.1412 1.0
H H22 2 0.3444 0.1833 0.4986 1.0
H H23 2 0.3864 0.4997 0.5426 1.0
H H24 2 0.4211 0.1632 0.9925 1.0
H H25 2 0.4481 0.8569 0.8724 1.0
H H26 2 0.4621 0.8148 0.4889 1.0
H H27 2 0.4873 0.1399 0.2889 1.0
H H28 2 0.4912 0.4179 0.3985 1.0
H H29 2 0.4915 0.6228 0.7633 1.0
Pd Pd30 1 0.0000 0.5000 0.5000 1.0
Pd Pd31 1 0.5000 0.5000 0.0000 1.0
C C32 2 0.0056 0.2797 0.4340 1.0
C C33 2 0.0081 0.5381 0.1432 1.0
C C34 2 0.0090 0.4336 0.7615 1.0
C C35 2 0.0324 0.8685 0.6461 1.0
C C36 2 0.0329 0.2003 0.3621 1.0
C C37 2 0.0524 0.8649 0.1056 1.0
C C38 2 0.0811 0.7312 0.4952 1.0
C C39 2 0.0850 0.0683 0.8703 1.0
C C40 2 0.0860 0.8034 0.0262 1.0
C C41 2 0.0933 0.5526 0.2963 1.0
C C42 2 0.1051 0.6721 0.4095 1.0
C C43 2 0.1246 0.8710 0.5814 1.0
C C44 2 0.1266 0.4942 0.1076 1.0
C C45 2 0.1433 0.8064 0.5043 1.0
C C46 2 0.1503 0.8642 0.1634 1.0
C C47 2 0.1971 0.9448 0.5940 1.0
C C48 2 0.2118 0.5091 0.2606 1.0
C C49 2 0.2147 0.7310 0.0087 1.0
C C50 2 0.2281 0.4793 0.1654 1.0
C C51 2 0.2287 0.1768 0.1652 1.0
C C52 2 0.2384 0.6783 0.9198 1.0
C C53 2 0.2719 0.1756 0.0668 1.0
C C54 2 0.2767 0.7968 0.1475 1.0
C C55 2 0.2814 0.5200 0.7632 1.0
C C56 2 0.2939 0.4942 0.6663 1.0
C C57 2 0.3085 0.1772 0.6462 1.0
C C58 2 0.3086 0.1642 0.2467 1.0
C C59 2 0.3153 0.7191 0.0742 1.0
C C60 2 0.3514 0.1757 0.7388 1.0
C C61 2 0.3556 0.5671 0.7990 1.0
C C62 2 0.3778 0.1819 0.5612 1.0
C C63 2 0.3783 0.5171 0.6073 1.0
C C64 2 0.3908 0.1634 0.0565 1.0
C C65 2 0.4334 0.1497 0.2344 1.0
C C66 2 0.4411 0.5905 0.7391 1.0
C C67 2 0.4516 0.5657 0.6426 1.0
C C68 2 0.4625 0.8140 0.3361 1.0
C C69 2 0.4683 0.1807 0.7477 1.0
C C70 2 0.4707 0.1509 0.1390 1.0
C C71 2 0.4918 0.1845 0.5676 1.0
N N72 2 0.0723 0.5873 0.3937 1.0
N N73 2 0.1141 0.1943 0.1974 1.0
N N74 2 0.1306 0.1920 0.2958 1.0
N N75 2 0.2440 0.1731 0.3305 1.0
N N76 2 0.3467 0.5949 0.8985 1.0
N N77 2 0.3585 0.8031 0.3077 1.0
N N78 2 0.3707 0.8025 0.2092 1.0
N N79 2 0.4708 0.8132 0.1712 1.0
O O80 2 0.0598 0.3540 0.4313 1.0
O O81 2 0.4356 0.6441 0.0710 1.0
]
|
[0.283,0.307,0.13,0.125,0.262,0.322,0.306,0.25,0.197,0.299,0.28,0.242,0.25,0.344,0.486,0.455,0.313,0.49,0.433,0.53,1.0,0.457,0.417,0.401,0.329,0.322,0.312,0.3,0.255,0.252,0.249,0.247,0.236,0.215,0.206,0.201,0.199,0.198,0.195,0.189]
|
COD
|
2229903
|
C37H56AgCl3O4P2
|
data_[Ag2P4H112C74Cl6O8]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.5910]
_cell_length_b [13.4369]
_cell_length_c [17.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AgP2H56C37Cl3O4]
_chemical_formula_sum '[Ag2 P4 H112 C74 Cl6 O8]'
_cell_volume [1943.1514]
_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 0.7981 0.2518 0.6276 1.0
P P1 2 0.7437 0.0901 0.5601 1.0
P P2 2 0.8402 0.4152 0.6915 1.0
H H3 2 0.0031 0.0347 0.9225 1.0
H H4 2 0.0041 0.2752 0.8388 1.0
H H5 2 0.0210 0.4884 0.8272 1.0
H H6 2 0.0250 0.3302 0.0986 1.0
H H7 2 0.0592 0.0019 0.1606 1.0
H H8 2 0.0856 0.1129 0.6462 1.0
H H9 2 0.1426 0.2981 0.9941 1.0
H H10 2 0.1442 0.4162 0.9820 1.0
H H11 2 0.1615 0.1354 0.0900 1.0
H H12 2 0.1641 0.1883 0.2636 1.0
H H13 2 0.1696 0.3395 0.7717 1.0
H H14 2 0.1715 0.1379 0.3986 1.0
H H15 2 0.1781 0.4567 0.7572 1.0
H H16 2 0.2038 0.0690 0.5594 1.0
H H17 2 0.2344 0.0507 0.3599 1.0
H H18 2 0.2446 0.0969 0.0342 1.0
H H19 2 0.2772 0.2599 0.3438 1.0
H H20 2 0.2893 0.4612 0.6150 1.0
H H21 2 0.2963 0.0134 0.6530 1.0
H H22 2 0.3178 0.2740 0.9383 1.0
H H23 2 0.3208 0.4835 0.9119 1.0
H H24 2 0.3383 0.4155 0.2207 1.0
H H25 2 0.3435 0.2326 0.6878 1.0
H H26 2 0.3855 0.1024 0.2740 1.0
H H27 2 0.3949 0.3560 0.0150 1.0
H H28 2 0.4080 0.2187 0.2631 1.0
H H29 2 0.4113 0.0664 0.5133 1.0
H H30 2 0.4135 0.4018 0.8867 1.0
H H31 2 0.4353 0.1825 0.5019 1.0
H H32 2 0.4671 0.2967 0.7715 1.0
H H33 2 0.5026 0.3870 0.6067 1.0
H H34 2 0.5360 0.0238 0.4281 1.0
H H35 2 0.5446 0.2236 0.1090 1.0
H H36 2 0.5619 0.0958 0.0218 1.0
H H37 2 0.5857 0.2338 0.4169 1.0
H H38 2 0.5994 0.3681 0.3193 1.0
H H39 2 0.6326 0.4784 0.0275 1.0
H H40 2 0.6493 0.1478 0.3775 1.0
H H41 2 0.6669 0.4245 0.9078 1.0
H H42 2 0.6883 0.2938 0.0034 1.0
H H43 2 0.7212 0.4358 0.5034 1.0
H H44 2 0.7222 0.2272 0.2615 1.0
H H45 2 0.7644 0.0414 0.9254 1.0
H H46 2 0.8074 0.3649 0.1657 1.0
H H47 2 0.8095 0.2737 0.9660 1.0
H H48 2 0.8115 0.4378 0.3082 1.0
H H49 2 0.8444 0.1021 0.0168 1.0
H H50 2 0.8546 0.4450 0.9633 1.0
H H51 2 0.8822 0.0890 0.3302 1.0
H H52 2 0.8937 0.0427 0.7443 1.0
H H53 2 0.9059 0.3518 0.8652 1.0
H H54 2 0.9068 0.1006 0.4950 1.0
H H55 2 0.9342 0.2453 0.1222 1.0
H H56 2 0.9694 0.4865 0.6196 1.0
H H57 2 0.9752 0.1483 0.9392 1.0
H H58 2 0.9953 0.3857 0.2189 1.0
C C59 2 0.0060 0.3424 0.8627 1.0
C C60 2 0.0172 0.4212 0.8014 1.0
C C61 2 0.0621 0.0463 0.6180 1.0
C C62 2 0.1486 0.3513 0.9561 1.0
C C63 2 0.1601 0.0822 0.0499 1.0
C C64 2 0.1706 0.4060 0.7966 1.0
C C65 2 0.1937 0.0171 0.5971 1.0
C C66 2 0.2583 0.1183 0.3862 1.0
C C67 2 0.2653 0.1914 0.3203 1.0
C C68 2 0.3057 0.3427 0.9548 1.0
C C69 2 0.3149 0.4148 0.8900 1.0
C C70 2 0.3956 0.4813 0.6545 1.0
C C71 2 0.4035 0.1680 0.3035 1.0
C C72 2 0.4165 0.1166 0.4728 1.0
C C73 2 0.4248 0.4458 0.2174 1.0
C C74 2 0.4383 0.2283 0.7475 1.0
C C75 2 0.5228 0.4375 0.6494 1.0
C C76 2 0.5546 0.0916 0.4552 1.0
C C77 2 0.5623 0.1666 0.3900 1.0
C C78 2 0.5796 0.4170 0.2752 1.0
C C79 2 0.6187 0.1709 0.1361 1.0
C C80 2 0.6254 0.0932 0.0846 1.0
C C81 2 0.6789 0.4671 0.7060 1.0
C C82 2 0.7057 0.4591 0.2692 1.0
C C83 2 0.7201 0.1714 0.2271 1.0
C C84 2 0.7251 0.0113 0.1244 1.0
C C85 2 0.7327 0.4959 0.0273 1.0
C C86 2 0.7603 0.4234 0.9681 1.0
C C87 2 0.7865 0.3180 0.0043 1.0
C C88 2 0.8181 0.0906 0.2675 1.0
C C89 2 0.8232 0.0114 0.2164 1.0
C C90 2 0.8632 0.0493 0.9829 1.0
C C91 2 0.8715 0.4929 0.1222 1.0
C C92 2 0.8998 0.0485 0.5344 1.0
C C93 2 0.9000 0.3865 0.1593 1.0
C C94 2 0.9245 0.3137 0.0988 1.0
C C95 2 0.9983 0.0809 0.9659 1.0
Cl Cl96 2 0.0540 0.3103 0.4993 1.0
Cl Cl97 2 0.3915 0.1564 0.8177 1.0
Cl Cl98 2 0.5975 0.1754 0.7388 1.0
O O99 2 0.0327 0.3035 0.5763 1.0
O O100 2 0.0427 0.4118 0.4724 1.0
O O101 2 0.2113 0.2732 0.5250 1.0
O O102 2 0.9381 0.2524 0.4274 1.0
]
|
[0.214,0.214,0.227,0.227,0.32,0.32,0.366,0.366,0.25,0.25,0.117,0.117,0.233,0.233,0.312,0.312,0.394,0.425,0.206,0.394,1.0,0.987,0.424,0.422,0.382,0.38,0.378,0.373,0.334,0.334,0.293,0.276,0.256,0.251,0.224,0.218,0.217,0.215,0.214,0.214]
|
COD
|
2221513
|
C32H34Cl4Cu2N22O16S16
|
data_[Cu4H68C64S32N44Cl8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
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 [19.3144]
_cell_length_b [9.9450]
_cell_length_c [18.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH17C16S8N11(ClO4)2]
_chemical_formula_sum '[Cu4 H68 C64 S32 N44 Cl8 O32]'
_cell_volume [3581.5935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2500 0.2500 0.5000 1.0
H H1 8 0.0006 0.2625 0.9135 1.0
H H2 8 0.0304 0.1270 0.2383 0.5
H H3 8 0.0318 0.1199 0.3215 0.5
H H4 8 0.0361 0.4023 0.6019 1.0
H H5 8 0.0400 0.1296 0.2300 0.5
H H6 8 0.0434 0.2917 0.6618 1.0
H H7 8 0.0916 0.2955 0.4363 1.0
H H8 8 0.1973 0.0495 0.0121 1.0
H H9 8 0.2095 0.1773 0.2461 1.0
H H10 8 0.2105 0.1181 0.1694 1.0
C C11 8 0.0030 0.0590 0.7716 0.5
C C12 8 0.0070 0.0930 0.2758 0.5
C C13 8 0.0400 0.3075 0.6112 1.0
C C14 8 0.1050 0.2536 0.5852 1.0
C C15 8 0.1179 0.3491 0.4101 1.0
C C16 8 0.1644 0.4939 0.3315 1.0
C C17 8 0.1974 0.0230 0.8392 1.0
C C18 8 0.1996 0.0314 0.9642 1.0
C C19 8 0.2265 0.1032 0.2201 1.0
S S20 8 0.0808 0.4410 0.3381 1.0
S S21 8 0.1764 0.1454 0.8977 1.0
S S22 8 0.1798 0.3943 0.7644 1.0
S S23 8 0.1879 0.0510 0.7465 1.0
N N24 8 -0.0000 0.1710 0.7314 0.5
N N25 8 0.1534 0.2208 0.5641 1.0
N N26 8 0.1844 0.3589 0.4255 1.0
N N27 8 0.2128 0.4444 0.3798 1.0
N N28 8 0.2193 0.0883 0.3694 1.0
N N29 8 0.2208 0.0822 0.4427 1.0
Cl Cl30 8 0.0984 0.3113 0.0755 1.0
O O31 8 0.0600 0.4071 0.0330 0.342
O O32 8 0.0609 0.1884 0.0629 0.342
O O33 8 0.0917 0.3322 0.1482 0.342
O O34 8 0.1667 0.2882 0.0675 0.342
O O35 8 0.0282 0.3321 0.0618 0.658
O O36 8 0.1158 0.1734 0.0751 0.658
O O37 8 0.1280 0.3610 0.0162 0.658
O O38 8 0.1374 0.3601 0.1380 0.658
]
|
[0.625,0.454,0.254,0.287,0.158,0.415,0.509,0.2,0.311,0.415,0.198,0.513,0.446,0.702,0.309,0.242,0.859,0.591,0.346,0.566,1.0,0.993,0.938,0.861,0.77,0.623,0.595,0.54,0.516,0.511,0.478,0.435,0.419,0.413,0.409,0.403,0.398,0.39,0.379,0.359]
|
COD
|
2211268
|
C15H14O5S
|
data_[H28C30S2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7870]
_cell_length_b [8.7500]
_cell_length_c [11.0830]
_cell_angle_alpha [95.9560]
_cell_angle_beta [99.9310]
_cell_angle_gamma [102.6400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15SO5]
_chemical_formula_sum '[H28 C30 S2 O10]'
_cell_volume [717.9024]
_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 0.0154 0.5516 0.6409 1.0
H H1 2 0.0859 0.1687 0.9463 1.0
H H2 2 0.1520 0.1099 0.4064 1.0
H H3 2 0.1638 0.7212 0.0609 1.0
H H4 2 0.1753 0.3364 0.2618 1.0
H H5 2 0.1907 0.1480 0.0753 1.0
H H6 2 0.2365 0.7351 0.3152 1.0
H H7 2 0.2499 0.3035 0.0188 1.0
H H8 2 0.2580 0.0367 0.8143 1.0
H H9 2 0.2822 0.0624 0.6085 1.0
H H10 2 0.3556 0.6093 0.9660 1.0
H H11 2 0.3667 0.5832 0.4435 1.0
H H12 2 0.4231 0.0596 0.9235 1.0
H H13 2 0.4451 0.1422 0.8062 1.0
C C14 2 0.0255 0.2961 0.0899 1.0
C C15 2 0.0451 0.5856 0.7258 1.0
C C16 2 0.0681 0.3474 0.2158 1.0
C C17 2 0.1334 0.6867 0.9760 1.0
C C18 2 0.1491 0.2225 0.0269 1.0
C C19 2 0.1630 0.0130 0.3696 1.0
C C20 2 0.2029 0.5696 0.7946 1.0
C C21 2 0.2458 0.9130 0.4504 1.0
C C22 2 0.2483 0.6201 0.9199 1.0
C C23 2 0.2711 0.7693 0.4001 1.0
C C24 2 0.2981 0.9652 0.5761 1.0
C C25 2 0.3475 0.6788 0.4763 1.0
C C26 2 0.3738 0.8742 0.6536 1.0
C C27 2 0.3856 0.0491 0.8352 1.0
C C28 2 0.3955 0.7294 0.6013 1.0
S S29 2 0.3493 0.4886 0.7201 1.0
O O30 2 0.1095 0.9774 0.2604 1.0
O O31 2 0.2513 0.3876 0.6099 1.0
O O32 2 0.4314 0.9132 0.7779 1.0
O O33 2 0.4731 0.4355 0.8055 1.0
O O34 2 0.4755 0.6388 0.6814 1.0
]
|
[0.291,0.263,0.275,0.175,0.235,0.232,0.308,0.291,0.158,0.51,0.442,0.535,0.4,0.475,0.182,0.404,0.202,0.351,0.317,0.319,1.0,0.701,0.541,0.378,0.288,0.273,0.27,0.231,0.155,0.142,0.139,0.136,0.134,0.13,0.122,0.118,0.117,0.115,0.115,0.113]
|
COD
|
2022775
|
C11H10F4N2O2
|
data_[H40C44N8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8588]
_cell_length_b [10.7797]
_cell_length_c [17.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C11N2(OF2)2]
_chemical_formula_sum '[H40 C44 N8 O8 F16]'
_cell_volume [1165.7415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0070 0.2293 0.5798 1.0
H H1 4 0.0609 0.5949 0.7676 1.0
H H2 4 0.1326 0.2440 0.5151 1.0
H H3 4 0.2220 0.6814 0.2550 1.0
H H4 4 0.2344 0.5005 0.8283 1.0
H H5 4 0.2675 0.5408 0.5556 1.0
H H6 4 0.3415 0.7043 0.8727 1.0
H H7 4 0.3501 0.0816 0.0250 1.0
H H8 4 0.4644 0.0341 0.1206 1.0
H H9 4 0.4950 0.1431 0.6623 1.0
C C10 4 0.0995 0.2254 0.0608 1.0
C C11 4 0.1309 0.0765 0.1717 1.0
C C12 4 0.1831 0.1183 0.0984 1.0
C C13 4 0.2088 0.5666 0.7853 1.0
C C14 4 0.2964 0.6352 0.1290 1.0
C C15 4 0.3286 0.0418 0.0727 1.0
C C16 4 0.3583 0.6731 0.8210 1.0
C C17 4 0.3671 0.6239 0.0648 1.0
C C18 4 0.3763 0.2403 0.8762 1.0
C C19 4 0.3935 0.7172 0.1970 1.0
C C20 4 0.4335 0.2195 0.8086 1.0
N N21 4 0.3224 0.7251 0.2606 1.0
N N22 4 0.4705 0.1845 0.4399 1.0
O O23 4 0.0009 0.1251 0.1937 1.0
O O24 4 0.2477 0.5202 0.7125 1.0
F F25 4 0.1275 0.5700 0.1283 1.0
F F26 4 0.2080 0.1785 0.8783 1.0
F F27 4 0.2665 0.5466 0.0004 1.0
F F28 4 0.3211 0.1371 0.7489 1.0
]
|
[0.263,0.335,0.298,0.263,0.313,0.251,0.362,0.573,0.487,0.6,0.125,0.545,0.444,0.342,0.362,0.716,0.491,0.289,0.24,0.449,1.0,0.822,0.622,0.42,0.415,0.327,0.323,0.321,0.288,0.288,0.279,0.274,0.272,0.271,0.258,0.238,0.231,0.218,0.207,0.206]
|
COD
|
2228646
|
C24H30N2O6
|
data_[H30C24N2O6]
loop_
_atom_type_symbol
_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 [5.8470]
_cell_length_b [8.9810]
_cell_length_c [11.6300]
_cell_angle_alpha [80.4560]
_cell_angle_beta [83.9220]
_cell_angle_gamma [76.9710]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H15C12NO3]
_chemical_formula_sum '[H30 C24 N2 O6]'
_cell_volume [585.2625]
_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 0.0220 0.7444 0.1230 1.0
H H1 1 0.0428 0.2083 0.2956 1.0
H H2 1 0.0683 0.5910 0.8695 1.0
H H3 1 0.0911 0.4271 0.8273 1.0
H H4 1 0.1029 0.7024 0.6538 1.0
H H5 1 0.1097 0.1342 0.6863 1.0
H H6 1 0.1145 0.9648 0.7569 1.0
H H7 1 0.1234 0.4287 0.3455 1.0
H H8 1 0.1500 0.8877 0.9544 1.0
H H9 1 0.2444 0.0794 0.8038 1.0
H H10 1 0.3150 0.9780 0.5020 1.0
H H11 1 0.3161 0.6142 0.3807 1.0
H H12 1 0.3817 0.0296 0.1167 1.0
H H13 1 0.4196 0.4583 0.0126 1.0
H H14 1 0.4448 0.0774 0.3411 1.0
H H15 1 0.4494 0.2480 0.5981 1.0
H H16 1 0.5081 0.1778 0.9501 1.0
H H17 1 0.5476 0.7164 0.8363 1.0
H H18 1 0.5806 0.7950 0.7034 1.0
H H19 1 0.6050 0.6469 0.0500 1.0
H H20 1 0.6247 0.3485 0.5253 1.0
H H21 1 0.6378 0.1290 0.4046 1.0
H H22 1 0.6525 0.2887 0.6616 1.0
H H23 1 0.7446 0.5242 0.7279 1.0
H H24 1 0.7476 0.8143 0.7980 1.0
H H25 1 0.7640 0.6690 0.5180 1.0
H H26 1 0.8383 0.9341 0.3017 1.0
H H27 1 0.8458 0.3531 0.2465 1.0
H H28 1 0.8751 0.4898 0.9155 1.0
H H29 1 0.8961 0.1971 0.1899 1.0
C C30 1 0.0023 0.6337 0.6364 1.0
C C31 1 0.1079 0.0729 0.7643 1.0
C C32 1 0.1574 0.4863 0.6042 1.0
C C33 1 0.2210 0.4728 0.2849 1.0
C C34 1 0.2486 0.4269 0.1752 1.0
C C35 1 0.3365 0.5832 0.3054 1.0
C C36 1 0.3962 0.4910 0.0874 1.0
C C37 1 0.4816 0.6505 0.2194 1.0
C C38 1 0.5078 0.6023 0.1104 1.0
C C39 1 0.5383 0.0007 0.0839 1.0
C C40 1 0.5397 0.3267 0.6013 1.0
C C41 1 0.5571 0.0436 0.4030 1.0
C C42 1 0.6022 0.7716 0.2420 1.0
C C43 1 0.6118 0.0880 0.9844 1.0
C C44 1 0.6626 0.7440 0.7733 1.0
C C45 1 0.6881 0.8712 0.1377 1.0
C C46 1 0.7387 0.9025 0.3729 1.0
C C47 1 0.8368 0.5979 0.7456 1.0
C C48 1 0.8421 0.0435 0.9334 1.0
C C49 1 0.8937 0.8432 0.4743 1.0
C C50 1 0.9164 0.8321 0.0871 1.0
C C51 1 0.9677 0.2656 0.2253 1.0
C C52 1 0.9806 0.5195 0.8486 1.0
C C53 1 0.9931 0.9167 0.9868 1.0
N N54 1 0.6236 0.7839 0.3491 1.0
N N55 1 0.8675 0.7100 0.5365 1.0
O O56 1 0.0294 0.9201 0.4955 1.0
O O57 1 0.0845 0.3954 0.5608 1.0
O O58 1 0.1406 0.3215 0.1436 1.0
O O59 1 0.3793 0.4681 0.6296 1.0
O O60 1 0.4309 0.0147 0.5120 1.0
O O61 1 0.8953 0.1318 0.8313 1.0
]
|
[0.255,0.227,0.22,0.192,0.265,0.186,0.244,0.288,0.282,0.233,0.241,0.316,0.188,0.299,0.351,0.323,0.349,0.333,0.521,0.255,1.0,0.743,0.703,0.617,0.58,0.541,0.541,0.528,0.516,0.506,0.482,0.475,0.379,0.344,0.342,0.326,0.299,0.293,0.265,0.246]
|
COD
|
2012734
|
C21H26Ru
|
data_[H104Ru4C84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6090]
_cell_length_b [14.2320]
_cell_length_c [16.0805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H26RuC21]
_chemical_formula_sum '[H104 Ru4 C84]'
_cell_volume [1792.0004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0241 0.2082 0.4673 1.0
H H1 4 0.0484 0.2009 0.1253 1.0
H H2 4 0.0493 0.1586 0.7840 1.0
H H3 4 0.0738 0.7163 0.8775 1.0
H H4 4 0.0921 0.6217 0.0377 1.0
H H5 4 0.0963 0.1060 0.4743 1.0
H H6 4 0.1165 0.1959 0.8847 1.0
H H7 4 0.1245 0.0186 0.1215 1.0
H H8 4 0.1413 0.5832 0.5889 1.0
H H9 4 0.1477 0.6935 0.4367 1.0
H H10 4 0.1596 0.0597 0.6635 1.0
H H11 4 0.1807 0.0321 0.2795 1.0
H H12 4 0.2093 0.2247 0.8228 1.0
H H13 4 0.2095 0.0109 0.8977 1.0
H H14 4 0.2756 0.5077 0.1368 1.0
Ru Ru15 4 0.2885 0.7086 0.2577 1.0
H H16 4 0.2921 0.5116 0.6126 1.0
H H17 4 0.2940 0.5215 0.9278 1.0
H H18 4 0.3351 0.5730 0.4410 1.0
H H19 4 0.3430 0.0339 0.7359 1.0
H H20 4 0.3748 0.0009 0.8802 1.0
H H21 4 0.3849 0.2028 0.1002 1.0
H H22 4 0.3851 0.1617 0.4657 1.0
H H23 4 0.4029 0.1728 0.2573 1.0
H H24 4 0.4035 0.7080 0.6361 1.0
H H25 4 0.4487 0.6301 0.0440 1.0
H H26 4 0.4606 0.7313 0.0085 1.0
C C27 4 0.0034 0.6447 0.0538 1.0
C C28 4 0.0139 0.7045 0.2095 1.0
C C29 4 0.0635 0.6419 0.1556 1.0
C C30 4 0.0636 0.7167 0.3798 1.0
C C31 4 0.0911 0.6728 0.3021 1.0
C C32 4 0.1007 0.2110 0.8235 1.0
C C33 4 0.1725 0.5719 0.2148 1.0
C C34 4 0.1893 0.5909 0.3057 1.0
C C35 4 0.2018 0.5325 0.6284 1.0
C C36 4 0.2441 0.0109 0.6851 1.0
C C37 4 0.2485 0.5215 0.7937 1.0
C C38 4 0.2760 0.5655 0.7257 1.0
C C39 4 0.2858 0.5328 0.3885 1.0
C C40 4 0.3186 0.5542 0.8846 1.0
C C41 4 0.3822 0.6470 0.7510 1.0
C C42 4 0.4200 0.6306 0.9119 1.0
C C43 4 0.4349 0.7109 0.6988 1.0
C C44 4 0.4455 0.2387 0.1520 1.0
C C45 4 0.4568 0.6789 0.8444 1.0
C C46 4 0.4573 0.2213 0.2410 1.0
C C47 4 0.4926 0.6667 0.0084 1.0
]
|
[0.157,0.231,0.286,0.256,0.193,0.612,0.333,0.304,0.38,0.324,0.536,0.407,0.388,0.266,0.549,0.592,0.593,0.31,0.572,0.27,1.0,0.583,0.42,0.407,0.38,0.36,0.359,0.341,0.331,0.317,0.306,0.29,0.289,0.285,0.282,0.277,0.266,0.262,0.259,0.258]
|
COD
|
2201012
|
C33H42CuF6N2O9S2
|
data_[Cu4H168C132S8N8O36F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.5996]
_cell_length_b [17.9330]
_cell_length_c [19.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuH42C33S2N2(O3F2)3]
_chemical_formula_sum '[Cu4 H168 C132 S8 N8 O36 F24]'
_cell_volume [3720.8674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1451 0.3332 0.2871 1.0
H H1 4 0.0057 0.4378 0.3494 1.0
H H2 4 0.0078 0.7049 0.9457 1.0
H H3 4 0.0084 0.9937 0.7772 1.0
H H4 4 0.0126 0.4935 0.8800 1.0
H H5 4 0.0262 0.5520 0.2952 1.0
H H6 4 0.0279 0.8653 0.9013 1.0
H H7 4 0.0297 0.3120 0.7131 1.0
H H8 4 0.0300 0.5072 0.5300 1.0
H H9 4 0.0356 0.4492 0.1822 1.0
H H10 4 0.0425 0.6019 0.4476 1.0
H H11 4 0.0530 0.2442 0.6205 1.0
H H12 4 0.0687 0.6955 0.5731 1.0
H H13 4 0.0722 0.7647 0.7449 1.0
H H14 4 0.0768 0.8539 0.7434 1.0
H H15 4 0.0898 0.4358 0.8341 1.0
H H16 4 0.0909 0.0316 0.7185 1.0
H H17 4 0.0932 0.9088 0.2063 1.0
H H18 4 0.0932 0.9651 0.4589 1.0
H H19 4 0.0936 0.0804 0.3053 1.0
H H20 4 0.1089 0.5922 0.6419 1.0
H H21 4 0.1105 0.2696 0.9070 1.0
H H22 4 0.1188 0.9205 0.8600 1.0
H H23 4 0.1225 0.5887 0.1884 1.0
H H24 4 0.1327 0.9733 0.1540 1.0
H H25 4 0.1376 0.0694 0.5230 1.0
H H26 4 0.1377 0.8797 0.5805 1.0
H H27 4 0.1389 0.5768 0.9616 1.0
H H28 4 0.1591 0.0922 0.9902 1.0
H H29 4 0.1732 0.0055 0.2943 1.0
H H30 4 0.1738 0.8717 0.9217 1.0
H H31 4 0.1773 0.5274 0.1360 1.0
H H32 4 0.1823 0.0717 0.2397 1.0
H H33 4 0.1924 0.4179 0.5368 1.0
H H34 4 0.1990 0.7409 0.9145 1.0
H H35 4 0.2028 0.1381 0.7471 1.0
H H36 4 0.2075 0.6043 0.3702 1.0
H H37 4 0.2131 0.9473 0.0225 1.0
H H38 4 0.2155 0.8593 0.4756 1.0
H H39 4 0.2163 0.1086 0.0999 1.0
H H40 4 0.2249 0.9915 0.4252 1.0
H H41 4 0.2332 0.8183 0.8171 1.0
H H42 4 0.2470 0.2396 0.8174 1.0
C C43 4 0.0129 0.7091 0.8953 1.0
C C44 4 0.0129 0.6836 0.6095 1.0
C C45 4 0.0159 0.0114 0.2314 1.0
C C46 4 0.0168 0.0389 0.7486 1.0
C C47 4 0.0372 0.6225 0.6507 1.0
C C48 4 0.0424 0.1048 0.7949 1.0
C C49 4 0.0584 0.8102 0.7717 1.0
C C50 4 0.0633 0.9525 0.1810 1.0
C C51 4 0.0797 0.4793 0.2180 1.0
C C52 4 0.0931 0.4858 0.8554 1.0
C C53 4 0.0935 0.2278 0.8787 1.0
C C54 4 0.0970 0.2983 0.0879 1.0
C C55 4 0.0993 0.5090 0.4992 1.0
C C56 4 0.1032 0.5458 0.7971 1.0
C C57 4 0.1044 0.6220 0.8297 1.0
C C58 4 0.1063 0.5647 0.4498 1.0
C C59 4 0.1136 0.8724 0.8836 1.0
C C60 4 0.1262 0.0453 0.2712 1.0
C C61 4 0.1445 0.7357 0.8730 1.0
C C62 4 0.1452 0.8098 0.8338 1.0
C C63 4 0.1476 0.1495 0.7839 1.0
C C64 4 0.1569 0.7527 0.1017 1.0
C C65 4 0.1621 0.5389 0.1847 1.0
C C66 4 0.1740 0.2102 0.8255 1.0
C C67 4 0.1838 0.9744 0.4678 1.0
C C68 4 0.1956 0.4560 0.5030 1.0
C C69 4 0.1987 0.4866 0.9065 1.0
C C70 4 0.2022 0.0295 0.5251 1.0
C C71 4 0.2048 0.5412 0.9579 1.0
C C72 4 0.2049 0.5664 0.4041 1.0
C C73 4 0.2136 0.9102 0.5712 1.0
C C74 4 0.2211 0.5299 0.7570 1.0
C C75 4 0.2484 0.9055 0.4967 1.0
S S76 4 0.0139 0.2396 0.4073 1.0
S S77 4 0.0669 0.2522 0.1695 1.0
N N78 4 0.1768 0.4329 0.2535 1.0
N N79 4 0.1908 0.6714 0.8316 1.0
O O80 4 0.0024 0.1365 0.6368 1.0
O O81 4 0.0184 0.3141 0.2122 1.0
O O82 4 0.0241 0.6964 0.3456 1.0
O O83 4 0.0251 0.1628 0.4264 1.0
O O84 4 0.0517 0.2952 0.4554 1.0
O O85 4 0.0599 0.2532 0.3374 1.0
O O86 4 0.1892 0.9869 0.5864 1.0
O O87 4 0.1896 0.2292 0.1921 1.0
O O88 4 0.2196 0.4642 0.7240 1.0
F F89 4 0.0093 0.8192 0.4421 1.0
F F90 4 0.1576 0.2529 0.0457 1.0
F F91 4 0.1673 0.3589 0.0959 1.0
F F92 4 0.1868 0.8227 0.1138 1.0
F F93 4 0.2036 0.7118 0.1522 1.0
F F94 4 0.2141 0.7320 0.0441 1.0
]
|
[0.23,0.24,0.12,0.468,0.216,0.291,0.291,0.254,0.314,0.574,0.1,0.254,0.488,0.314,0.518,0.488,0.261,0.29,0.29,0.222,1.0,0.616,0.56,0.543,0.429,0.424,0.418,0.373,0.37,0.366,0.361,0.359,0.354,0.351,0.343,0.342,0.331,0.308,0.302,0.301]
|
COD
|
2018035
|
C36H30As2Br10OTi2
|
data_[Ti4As4H60C72Br20O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.4991]
_cell_length_b [10.7921]
_cell_length_c [21.5971]
_cell_angle_alpha [81.2100]
_cell_angle_beta [83.0170]
_cell_angle_gamma [67.4480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2As2H30C36Br10O]
_chemical_formula_sum '[Ti4 As4 H60 C72 Br20 O2]'
_cell_volume [2228.1188]
_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
[
Ti Ti0 2 0.3810 0.3827 0.2478 1.0
Ti Ti1 2 0.4584 0.4312 0.7542 1.0
As As2 2 0.0815 0.1772 0.5740 1.0
As As3 2 0.1454 0.0433 0.1007 1.0
H H4 2 0.0101 0.6974 0.8516 1.0
H H5 2 0.0111 0.2296 0.4425 1.0
H H6 2 0.0447 0.2254 0.2672 1.0
H H7 2 0.0469 0.1722 0.9760 1.0
H H8 2 0.0579 0.6741 0.2362 1.0
H H9 2 0.1047 0.6141 0.0629 1.0
H H10 2 0.1481 0.9124 0.8857 1.0
H H11 2 0.1593 0.9007 0.3988 1.0
H H12 2 0.1616 0.8024 0.7415 1.0
H H13 2 0.1647 0.4851 0.8916 1.0
H H14 2 0.1812 0.2363 0.7748 1.0
H H15 2 0.1830 0.6340 0.6119 1.0
H H16 2 0.1895 0.6157 0.3966 1.0
H H17 2 0.1951 0.7924 0.1874 1.0
H H18 2 0.2039 0.0784 0.3364 1.0
H H19 2 0.2103 0.9780 0.6794 1.0
H H20 2 0.2138 0.4465 0.9977 1.0
H H21 2 0.2351 0.8954 0.5503 1.0
H H22 2 0.2462 0.7686 0.0645 1.0
H H23 2 0.2583 0.2558 0.4738 1.0
H H24 2 0.2828 0.0298 0.8338 1.0
H H25 2 0.3096 0.1118 0.9934 1.0
H H26 2 0.3765 0.4889 0.5608 1.0
H H27 2 0.3813 0.4748 0.4526 1.0
H H28 2 0.3974 0.6575 0.9819 1.0
H H29 2 0.4104 0.7875 0.4750 1.0
H H30 2 0.4320 0.1453 0.4003 1.0
H H31 2 0.4594 0.0008 0.9124 1.0
H H32 2 0.4945 0.0861 0.5991 1.0
H H33 2 0.4949 0.2255 0.0899 1.0
C C34 2 0.0043 0.2415 0.0027 1.0
C C35 2 0.0171 0.7584 0.2115 1.0
C C36 2 0.0252 0.1536 0.2924 1.0
C C37 2 0.0304 0.6804 0.8945 1.0
C C38 2 0.0309 0.2196 0.0664 1.0
C C39 2 0.0325 0.0514 0.6330 1.0
C C40 2 0.0360 0.9497 0.1451 1.0
C C41 2 0.0687 0.7117 0.5362 1.0
C C42 2 0.0729 0.7056 0.4714 1.0
C C43 2 0.0862 0.6321 0.0198 1.0
C C44 2 0.0935 0.9620 0.3711 1.0
C C45 2 0.0976 0.8623 0.7126 1.0
C C46 2 0.0986 0.8271 0.1824 1.0
C C47 2 0.1064 0.9963 0.8609 1.0
C C48 2 0.1198 0.0664 0.3337 1.0
C C49 2 0.1219 0.5546 0.9181 1.0
C C50 2 0.1256 0.1881 0.7950 1.0
C C51 2 0.1269 0.9655 0.6757 1.0
C C52 2 0.1503 0.5316 0.9812 1.0
C C53 2 0.1835 0.6302 0.5682 1.0
C C54 2 0.1857 0.0661 0.8304 1.0
C C55 2 0.1883 0.6186 0.4404 1.0
C C56 2 0.2306 0.0849 0.5178 1.0
C C57 2 0.2649 0.9500 0.0355 1.0
C C58 2 0.2744 0.9461 0.5197 1.0
C C59 2 0.2888 0.1608 0.4739 1.0
C C60 2 0.2893 0.8154 0.0337 1.0
C C61 2 0.2986 0.5438 0.5378 1.0
C C62 2 0.3023 0.5358 0.4733 1.0
C C63 2 0.3277 0.0193 0.9911 1.0
C C64 2 0.3786 0.8826 0.4750 1.0
C C65 2 0.3797 0.7496 0.9850 1.0
C C66 2 0.3915 0.0950 0.4306 1.0
C C67 2 0.4167 0.9540 0.9435 1.0
C C68 2 0.4353 0.9579 0.4311 1.0
C C69 2 0.4420 0.8204 0.9421 1.0
Br Br70 2 0.1555 0.3031 0.6256 1.0
Br Br71 2 0.1869 0.4006 0.3240 1.0
Br Br72 2 0.2071 0.4963 0.7400 1.0
Br Br73 2 0.2539 0.4174 0.1564 1.0
Br Br74 2 0.2791 0.0663 0.1697 1.0
Br Br75 2 0.3854 0.6385 0.8232 1.0
Br Br76 2 0.4524 0.6393 0.6622 1.0
Br Br77 2 0.4592 0.2791 0.8486 1.0
Br Br78 2 0.4622 0.7317 0.3204 1.0
Br Br79 2 0.4751 0.1279 0.2589 1.0
O O80 2 0.3752 0.5545 0.2419 1.0
]
|
[0.356,0.322,0.474,0.309,0.543,0.336,0.388,0.594,0.142,0.447,0.401,0.351,0.284,0.347,0.596,0.377,0.336,0.572,0.602,0.594,1.0,0.849,0.752,0.709,0.702,0.687,0.542,0.539,0.537,0.526,0.521,0.51,0.499,0.467,0.465,0.452,0.441,0.436,0.433,0.418]
|
COD
|
2236446
|
C19H17N3O6
|
data_[H68C76N12O24]
loop_
_atom_type_symbol
_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 [12.3678]
_cell_length_b [5.0537]
_cell_length_c [29.1554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C19(NO2)3]
_chemical_formula_sum '[H68 C76 N12 O24]'
_cell_volume [1821.1141]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0010 0.5767 0.2796 1.0
H H1 4 0.0497 0.7079 0.4525 1.0
H H2 4 0.0931 0.6474 0.9970 1.0
H H3 4 0.1164 0.1888 0.6754 1.0
H H4 4 0.1303 0.2396 0.8718 1.0
H H5 4 0.1451 0.5893 0.9498 1.0
H H6 4 0.1930 0.5920 0.5395 1.0
H H7 4 0.2471 0.0224 0.3268 1.0
H H8 4 0.2584 0.1977 0.5591 1.0
H H9 4 0.3137 0.1982 0.5116 1.0
H H10 4 0.3320 0.2275 0.6570 1.0
H H11 4 0.3510 0.2080 0.4228 1.0
H H12 4 0.3756 0.5369 0.5839 1.0
H H13 4 0.3990 0.0736 0.8365 1.0
H H14 4 0.4212 0.6397 0.9694 1.0
H H15 4 0.4337 0.5181 0.5371 1.0
H H16 4 0.4795 0.6197 0.7220 1.0
C C17 4 0.0026 0.5523 0.1479 1.0
C C18 4 0.0265 0.7129 0.2985 1.0
C C19 4 0.0431 0.1478 0.6750 1.0
C C20 4 0.1049 0.1217 0.3534 1.0
C C21 4 0.1130 0.7231 0.9683 1.0
C C22 4 0.1344 0.7220 0.8003 1.0
C C23 4 0.1739 0.5198 0.8267 1.0
C C24 4 0.1925 0.5581 0.4770 1.0
C C25 4 0.2542 0.7027 0.2402 1.0
C C26 4 0.2944 0.1911 0.0372 1.0
C C27 4 0.3851 0.0970 0.6576 1.0
C C28 4 0.3948 0.0829 0.0595 1.0
C C29 4 0.3964 0.5732 0.1935 1.0
C C30 4 0.4470 0.5905 0.9411 1.0
C C31 4 0.4526 0.2027 0.8380 1.0
C C32 4 0.4559 0.0692 0.6217 1.0
C C33 4 0.4628 0.1267 0.3753 1.0
C C34 4 0.4676 0.2059 0.5790 1.0
C C35 4 0.4753 0.7312 0.6966 1.0
N N36 4 0.0751 0.6922 0.1175 1.0
N N37 4 0.2194 0.5102 0.5207 1.0
N N38 4 0.4039 0.1072 0.4143 1.0
O O39 4 0.0422 0.6238 0.5959 1.0
O O40 4 0.1648 0.6179 0.1140 1.0
O O41 4 0.2062 0.6121 0.2780 1.0
O O42 4 0.2272 0.6082 0.7193 1.0
O O43 4 0.2300 0.0684 0.9459 1.0
O O44 4 0.3301 0.5304 0.2318 1.0
]
|
[0.418,0.252,0.447,0.131,0.638,0.405,0.403,0.418,0.296,0.221,0.447,0.395,0.336,0.417,0.605,0.484,0.222,0.282,0.321,0.615,1.0,0.35,0.326,0.314,0.24,0.221,0.21,0.202,0.16,0.153,0.139,0.11,0.099,0.095,0.093,0.086,0.084,0.078,0.078,0.072]
|
COD
|
4334541
|
C49H77Cl2N2Si
|
data_[Si4H308.0C196N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1550]
_cell_length_b [16.6410]
_cell_length_c [23.8455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH77C49(NCl)2]
_chemical_formula_sum '[Si4 H308.0 C196 N8 Cl8]'
_cell_volume [4510.0383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0419 0.6415 0.2016 1.0
H H1 4 0.0149 0.5104 0.3557 1.0
H H2 4 0.0152 0.7373 0.3604 0.794
H H3 4 0.0289 0.1385 0.6907 0.206
H H4 4 0.0355 0.1215 0.7030 0.794
H H5 4 0.0361 0.0373 0.5516 1.0
H H6 4 0.0379 0.0085 0.2212 1.0
H H7 4 0.0382 0.6588 0.6365 1.0
H H8 4 0.0395 0.1233 0.7715 0.794
H H9 4 0.0437 0.1376 0.4754 1.0
H H10 4 0.0473 0.1160 0.9713 1.0
H H11 4 0.0615 0.2190 0.6664 0.206
H H12 4 0.0619 0.1371 0.1872 1.0
H H13 4 0.0736 0.1016 0.0965 1.0
H H14 4 0.0765 0.2095 0.8794 1.0
H H15 4 0.0772 0.0216 0.6263 1.0
H H16 4 0.0784 0.6586 0.7404 0.206
H H17 4 0.0886 0.6797 0.3733 0.206
H H18 4 0.0928 0.2476 0.0432 1.0
H H19 4 0.0989 0.6337 0.8968 0.794
H H20 4 0.1050 0.6904 0.5517 1.0
H H21 4 0.1093 0.1377 0.8187 0.206
H H22 4 0.1099 0.5309 0.6905 1.0
H H23 4 0.1147 0.7165 0.0371 1.0
H H24 4 0.1284 0.1674 0.4495 1.0
H H25 4 0.1301 0.6888 0.9184 0.206
H H26 4 0.1346 0.6822 0.7408 0.794
H H27 4 0.1362 0.0958 0.9459 1.0
H H28 4 0.1367 0.7041 0.3694 0.794
H H29 4 0.1407 0.5827 0.0812 1.0
H H30 4 0.1412 0.5840 0.8348 0.206
H H31 4 0.1456 0.0857 0.6073 1.0
H H32 4 0.1564 0.2270 0.6829 0.794
H H33 4 0.1739 0.5047 0.0099 1.0
H H34 4 0.1759 0.5829 0.8195 0.794
H H35 4 0.1776 0.6990 0.9506 0.794
H H36 4 0.1844 0.7210 0.7771 0.206
H H37 4 0.1896 0.1516 0.1438 1.0
H H38 4 0.1916 0.5385 0.4755 0.5
H H39 4 0.1945 0.6873 0.3586 0.206
H H40 4 0.1955 0.0870 0.8031 0.206
H H41 4 0.1958 0.0558 0.1403 1.0
H H42 4 0.2087 0.7470 0.7960 0.794
H H43 4 0.2099 0.2038 0.5600 1.0
H H44 4 0.2239 0.5785 0.4859 0.5
H H45 4 0.2243 0.6584 0.6854 1.0
H H46 4 0.2339 0.1551 0.0524 1.0
H H47 4 0.2356 0.1490 0.7156 0.794
H H48 4 0.2387 0.6290 0.4855 0.5
H H49 4 0.2392 0.1500 0.8636 0.794
H H50 4 0.2415 0.7466 0.9574 0.206
H H51 4 0.2462 0.0887 0.8140 0.794
H H52 4 0.2478 0.1552 0.8578 0.206
H H53 4 0.2515 0.5956 0.8245 0.206
H H54 4 0.2556 0.2046 0.0018 1.0
H H55 4 0.2595 0.2490 0.7252 0.206
H H56 4 0.2667 0.6264 0.6372 1.0
H H57 4 0.2707 0.5057 0.5366 0.5
H H58 4 0.2740 0.2356 0.4140 1.0
H H59 4 0.2795 0.0421 0.5693 1.0
H H60 4 0.2860 0.1556 0.7425 0.206
H H61 4 0.2866 0.5164 0.4347 0.5
H H62 4 0.2870 0.2364 0.7434 0.794
H H63 4 0.2931 0.5511 0.0579 1.0
H H64 4 0.2947 0.1052 0.4625 1.0
H H65 4 0.2957 0.6067 0.9306 0.794
H H66 4 0.2966 0.6188 0.9352 0.206
H H67 4 0.2968 0.6204 0.8308 0.794
H H68 4 0.3030 0.5650 0.5430 0.5
H H69 4 0.3125 0.6740 0.0920 1.0
H H70 4 0.3133 0.0138 0.2443 1.0
H H71 4 0.3174 0.6979 0.9177 0.794
H H72 4 0.3206 0.0073 0.9662 0.5
H H73 4 0.3332 0.5917 0.5576 0.5
H H74 4 0.3350 0.6911 0.9055 0.206
H H75 4 0.3355 0.1628 0.8422 0.794
H H76 4 0.3415 0.2215 0.7990 0.206
H H77 4 0.3425 0.7335 0.5887 1.0
H H78 4 0.3447 0.6020 0.4531 0.5
H H79 4 0.3480 0.0663 0.6800 1.0
H H80 4 0.3571 0.1742 0.5159 1.0
H H81 4 0.3575 0.6719 0.7028 1.0
H H82 4 0.3595 0.7474 0.2760 1.0
H H83 4 0.3699 0.5806 0.4777 0.5
H H84 4 0.3805 0.6729 0.3665 1.0
H H85 4 0.3940 0.2174 0.1703 1.0
H H86 4 0.4103 0.7187 0.1561 1.0
H H87 4 0.4345 0.1156 0.4990 1.0
H H88 4 0.4352 0.0341 0.0144 0.5
H H89 4 0.4503 0.2061 0.9901 1.0
H H90 4 0.4504 0.1964 0.6731 1.0
H H91 4 0.4528 0.2083 0.9237 1.0
H H92 4 0.4569 0.0745 0.1656 1.0
H H93 4 0.4593 0.7474 0.8893 1.0
H H94 4 0.4742 0.7268 0.0208 1.0
H H95 4 0.4745 0.0402 0.9402 0.5
H H96 4 0.4754 0.0476 0.0453 0.5
H H97 4 0.4758 0.2399 0.7388 1.0
H H98 4 0.4808 0.1671 0.1056 1.0
H H99 4 0.4833 0.0178 0.3453 1.0
H H100 4 0.4933 0.1038 0.4242 1.0
H H101 4 0.4936 0.5511 0.5353 0.5
H H102 4 0.4947 0.5506 0.7146 1.0
C C103 4 0.0236 0.2058 0.2619 1.0
C C104 4 0.0261 0.1920 0.8970 1.0
C C105 4 0.0278 0.7330 0.0898 1.0
C C106 4 0.0574 0.0132 0.1867 1.0
C C107 4 0.0750 0.1858 0.4649 1.0
C C108 4 0.0995 0.1401 0.9572 1.0
C C109 4 0.1007 0.6803 0.1507 1.0
C C110 4 0.1041 0.0340 0.5957 1.0
C C111 4 0.1186 0.0934 0.1931 1.0
C C112 4 0.1195 0.7453 0.5702 1.0
C C113 4 0.1449 0.2364 0.5263 1.0
C C114 4 0.1469 0.1013 0.1385 1.0
C C115 4 0.1873 0.5321 0.0985 1.0
C C116 4 0.1952 0.1888 0.0128 1.0
C C117 4 0.2251 0.1026 0.2600 1.0
C C118 4 0.2337 0.1584 0.3070 1.0
C C119 4 0.2381 0.5094 0.0550 1.0
C C120 4 0.2407 0.7498 0.6314 1.0
C C121 4 0.2619 0.5726 0.4959 0.5
C C122 4 0.2754 0.6694 0.6674 1.0
C C123 4 0.2843 0.5475 0.1682 1.0
C C124 4 0.2939 0.5534 0.5217 0.5
C C125 4 0.3025 0.6216 0.2006 1.0
C C126 4 0.3187 0.0510 0.2759 1.0
C C127 4 0.3335 0.1563 0.3699 1.0
C C128 4 0.3349 0.7251 0.1157 1.0
C C129 4 0.3369 0.5512 0.4722 0.5
C C130 4 0.3464 0.2026 0.4282 1.0
C C131 4 0.3594 0.1441 0.4812 1.0
C C132 4 0.3609 0.0157 0.7009 1.0
C C133 4 0.3687 0.5316 0.5010 0.5
C C134 4 0.4011 0.6322 0.2631 1.0
C C135 4 0.4190 0.0522 0.3360 1.0
C C136 4 0.4248 0.1038 0.3823 1.0
C C137 4 0.4284 0.7107 0.3003 1.0
C C138 4 0.4446 0.5174 0.4967 0.5
C C139 4 0.4487 0.6999 0.3688 1.0
C C140 4 0.4536 0.2412 0.9580 1.0
C C141 4 0.4552 0.0064 0.7632 1.0
C C142 4 0.4632 0.2483 0.6951 1.0
C C143 4 0.4758 0.5675 0.2927 1.0
C C144 4 0.4780 0.5026 0.5238 0.5
C C145 4 0.0448 0.7244 0.7858 0.794
C C146 4 0.0468 0.1565 0.7392 0.794
C C147 4 0.0497 0.7401 0.7968 0.206
C C148 4 0.0506 0.1958 0.7012 0.206
C C149 4 0.0852 0.7480 0.8574 0.794
C C150 4 0.1280 0.6866 0.7821 0.206
C C151 4 0.1336 0.7179 0.3623 0.206
C C152 4 0.1520 0.6801 0.9061 0.794
C C153 4 0.1567 0.6996 0.7852 0.794
C C154 4 0.1650 0.2014 0.7650 0.206
C C155 4 0.1679 0.1971 0.7707 0.794
C C156 4 0.1808 0.1399 0.8156 0.206
C C157 4 0.1916 0.7195 0.9153 0.206
C C158 4 0.1968 0.6241 0.8347 0.206
C C159 4 0.2161 0.2029 0.7239 0.794
C C160 4 0.2248 0.6321 0.8327 0.794
C C161 4 0.2551 0.1449 0.8278 0.794
C C162 4 0.2588 0.6539 0.9020 0.794
C C163 4 0.2665 0.6618 0.9020 0.206
C C164 4 0.2726 0.2074 0.7573 0.206
N N165 4 0.1444 0.2205 0.2891 1.0
N N166 4 0.2197 0.6866 0.1695 1.0
Cl Cl167 4 0.0855 0.0574 0.3539 1.0
Cl Cl168 4 0.1734 0.5776 0.2781 1.0
]
|
[0.095,0.095,0.095,0.095,0.257,0.257,0.257,0.257,0.127,0.127,0.127,0.127,0.127,0.217,0.217,0.217,0.294,0.235,0.235,0.217,1.0,0.981,0.979,0.964,0.732,0.729,0.713,0.712,0.709,0.708,0.7,0.69,0.689,0.685,0.681,0.678,0.676,0.672,0.67,0.669]
|
COD
|
2227615
|
C30H30EuN5O13
|
data_[Eu2H60C60N10O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.7603]
_cell_length_b [10.0250]
_cell_length_c [18.4227]
_cell_angle_alpha [98.1650]
_cell_angle_beta [101.6650]
_cell_angle_gamma [106.6810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuH30C30N5O13]
_chemical_formula_sum '[Eu2 H60 C60 N10 O26]'
_cell_volume [1652.1843]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0355 0.6878 0.7475 1.0
H H1 2 0.0022 0.9046 0.1165 1.0
H H2 2 0.0428 0.3495 0.6162 1.0
H H3 2 0.0465 0.5867 0.4420 1.0
H H4 2 0.0821 0.0929 0.8196 1.0
H H5 2 0.1064 0.4012 0.5498 1.0
H H6 2 0.1085 0.9248 0.4916 1.0
H H7 2 0.1359 0.3939 0.0083 1.0
H H8 2 0.1406 0.0506 0.8957 1.0
H H9 2 0.1460 0.5533 0.1153 1.0
H H10 2 0.1476 0.0551 0.6376 1.0
H H11 2 0.1592 0.9803 0.0776 1.0
H H12 2 0.1830 0.8407 0.5436 1.0
H H13 2 0.2062 0.4693 0.9494 1.0
H H14 2 0.2545 0.7594 0.2061 1.0
H H15 2 0.2546 0.8988 0.4806 1.0
H H16 2 0.2813 0.2682 0.7214 1.0
H H17 2 0.2906 0.3886 0.9991 1.0
H H18 2 0.2947 0.4888 0.5487 1.0
H H19 2 0.3547 0.9743 0.2736 1.0
H H20 2 0.3566 0.1560 0.3714 1.0
H H21 2 0.3707 0.5195 0.2821 1.0
H H22 2 0.3925 0.0771 0.0580 1.0
H H23 2 0.3990 0.6850 0.3884 1.0
H H24 2 0.4084 0.9879 0.7797 1.0
H H25 2 0.4090 0.1355 0.8905 1.0
H H26 2 0.4105 0.4900 0.7811 1.0
H H27 2 0.4584 0.7023 0.8752 1.0
H H28 2 0.4657 0.3751 0.4493 1.0
H H29 2 0.4663 0.1025 0.5291 1.0
H H30 2 0.4820 0.6564 0.0207 1.0
C C31 2 0.0507 0.4192 0.5852 1.0
C C32 2 0.0536 0.0471 0.8591 1.0
C C33 2 0.1705 0.1454 0.1551 1.0
C C34 2 0.2011 0.9173 0.5171 1.0
C C35 2 0.2195 0.0708 0.1046 1.0
C C36 2 0.2269 0.4460 0.9983 1.0
C C37 2 0.2364 0.6155 0.1140 1.0
C C38 2 0.2389 0.1077 0.6321 1.0
C C39 2 0.2577 0.2845 0.1960 1.0
C C40 2 0.2672 0.6290 0.6286 1.0
C C41 2 0.2915 0.0558 0.5734 1.0
C C42 2 0.3006 0.7396 0.1683 1.0
C C43 2 0.3016 0.5803 0.0579 1.0
C C44 2 0.3182 0.2351 0.6823 1.0
C C45 2 0.3301 0.7631 0.6785 1.0
C C46 2 0.3400 0.5776 0.5814 1.0
C C47 2 0.3599 0.1289 0.0929 1.0
C C48 2 0.4000 0.3414 0.1847 1.0
C C49 2 0.4280 0.1358 0.5676 1.0
C C50 2 0.4335 0.8352 0.1669 1.0
C C51 2 0.4352 0.6770 0.0580 1.0
C C52 2 0.4479 0.2602 0.1323 1.0
C C53 2 0.4493 0.0238 0.2709 1.0
C C54 2 0.4511 0.2102 0.3708 1.0
C C55 2 0.4548 0.3136 0.6737 1.0
C C56 2 0.4766 0.8446 0.6790 1.0
C C57 2 0.4837 0.6599 0.5823 1.0
C C58 2 0.4908 0.7368 0.3831 1.0
C C59 2 0.4960 0.4756 0.2272 1.0
C C60 2 0.4990 0.1980 0.8890 1.0
N N61 2 0.0517 0.4082 0.7636 1.0
N N62 2 0.1222 0.2644 0.3940 1.0
N N63 2 0.1579 0.7712 0.9114 1.0
N N64 2 0.4594 0.5536 0.2777 1.0
N N65 2 0.4970 0.0343 0.7792 1.0
O O66 2 0.0359 0.0995 0.1731 1.0
O O67 2 0.0388 0.6679 0.8813 1.0
O O68 2 0.0396 0.1640 0.3384 1.0
O O69 2 0.0540 0.2901 0.7697 1.0
O O70 2 0.0654 0.5683 0.2656 1.0
O O71 2 0.1244 0.5591 0.6324 1.0
O O72 2 0.1413 0.3890 0.3858 1.0
O O73 2 0.1699 0.5155 0.7848 1.0
O O74 2 0.1807 0.2359 0.4530 1.0
O O75 2 0.2015 0.8155 0.9786 1.0
O O76 2 0.2074 0.3557 0.2434 1.0
O O77 2 0.2270 0.8270 0.8658 1.0
O O78 2 0.2575 0.8098 0.7231 1.0
]
|
[0.29,0.218,0.278,0.111,0.167,0.108,0.175,0.441,0.129,0.346,0.134,0.261,0.497,0.492,0.353,0.41,0.43,0.338,0.321,0.21,1.0,0.625,0.365,0.349,0.325,0.283,0.262,0.23,0.209,0.18,0.175,0.16,0.157,0.151,0.149,0.147,0.14,0.137,0.136,0.131]
|
COD
|
2243690
|
KMo2O8Yb
|
data_[K4Yb4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Yb 1.1000 1.7500 1.0840
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0417]
_cell_length_b [18.3039]
_cell_length_c [7.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KYb(MoO4)2]
_chemical_formula_sum '[K4 Yb4 Mo8 O32]'
_cell_volume [726.2008]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2725 0.2500 1.0
Yb Yb1 4 0.0000 0.4951 0.7500 1.0
Mo Mo2 8 0.0217 0.1003 0.5140 1.0
O O3 8 0.1053 0.1878 0.9794 1.0
O O4 8 0.2339 0.0986 0.3360 1.0
O O5 8 0.2428 0.0926 0.6912 1.0
O O6 8 0.2479 0.4660 0.5061 1.0
]
|
[0.215,0.685,0.256,0.672,0.525,0.395,0.454,0.837,0.936,0.726,0.93,0.43,0.632,0.972,0.617,0.251,0.403,0.809,0.874,0.484,1.0,0.909,0.81,0.802,0.625,0.572,0.562,0.552,0.529,0.524,0.468,0.461,0.421,0.373,0.364,0.33,0.309,0.292,0.292,0.26]
|
COD
|
2235463
|
C11H7F2N
|
data_[H28C44N4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [20.3650]
_cell_length_b [3.8303]
_cell_length_c [11.4835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [H7C11NF2]
_chemical_formula_sum '[H28 C44 N4 F8]'
_cell_volume [895.7596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0405 0.3838 0.8168 1.0
H H1 4 0.0647 0.4859 0.3829 1.0
H H2 4 0.0858 0.0850 0.1387 1.0
H H3 4 0.1196 0.9486 0.7768 1.0
H H4 4 0.1912 0.3054 0.0786 1.0
H H5 4 0.2030 0.1794 0.5147 1.0
H H6 4 0.2251 0.8209 0.7140 1.0
C C7 4 0.0295 0.3501 0.8946 1.0
C C8 4 0.0327 0.5732 0.4329 1.0
C C9 4 0.0452 0.6315 0.5474 1.0
C C10 4 0.0556 0.1735 0.0856 1.0
C C11 4 0.0763 0.2219 0.9721 1.0
C C12 4 0.1437 0.1391 0.9337 1.0
C C13 4 0.1551 0.9955 0.8253 1.0
C C14 4 0.1977 0.2088 0.0052 1.0
C C15 4 0.2179 0.9197 0.7869 1.0
C C16 4 0.2312 0.9952 0.3597 1.0
C C17 4 0.2390 0.1346 0.4674 1.0
N N18 4 0.0052 0.7545 0.6247 1.0
F F19 4 0.1062 0.5555 0.5890 1.0
F F20 4 0.1689 0.9213 0.3220 1.0
]
|
[0.535,0.096,0.096,0.276,0.276,0.537,0.537,0.129,0.129,0.289,0.289,0.193,0.544,0.193,0.544,0.085,0.566,0.566,0.537,0.537,1.0,0.883,0.856,0.846,0.841,0.675,0.669,0.515,0.513,0.293,0.289,0.288,0.285,0.285,0.279,0.25,0.242,0.242,0.198,0.194]
|
COD
|
2211610
|
C14H22N4O7
|
data_[H88C56N16O28]
loop_
_atom_type_symbol
_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 [7.3769]
_cell_length_b [11.3828]
_cell_length_c [20.7150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22C14N4O7]
_chemical_formula_sum '[H88 C56 N16 O28]'
_cell_volume [1739.0694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0122 0.2490 0.7179 1.0
H H1 4 0.0202 0.2159 0.7930 1.0
H H2 4 0.0356 0.0655 0.6352 1.0
H H3 4 0.0624 0.5035 0.8055 1.0
H H4 4 0.0994 0.0717 0.4366 1.0
H H5 4 0.1195 0.1681 0.2680 1.0
H H6 4 0.1310 0.6530 0.1353 1.0
H H7 4 0.1652 0.5830 0.2598 1.0
H H8 4 0.1970 0.1339 0.3774 1.0
H H9 4 0.2213 0.0573 0.5624 1.0
H H10 4 0.2524 0.0030 0.3980 1.0
H H11 4 0.2610 0.5315 0.3985 1.0
H H12 4 0.2735 0.5735 0.0414 1.0
H H13 4 0.2998 0.1243 0.6783 1.0
H H14 4 0.3244 0.7097 0.7056 1.0
H H15 4 0.3311 0.7421 0.7808 1.0
H H16 4 0.3470 0.1613 0.0612 1.0
H H17 4 0.3975 0.0327 0.7262 1.0
H H18 4 0.4252 0.6026 0.1407 1.0
H H19 4 0.4291 0.0230 0.5521 1.0
H H20 4 0.4374 0.6784 0.2303 1.0
H H21 4 0.4924 0.5897 0.8317 1.0
C C22 4 0.0084 0.0106 0.3482 1.0
C C23 4 0.0137 0.2192 0.2619 1.0
C C24 4 0.1519 0.0591 0.3941 1.0
C C25 4 0.1596 0.6484 0.2276 1.0
C C26 4 0.1751 0.6126 0.5509 1.0
C C27 4 0.1887 0.6150 0.4810 1.0
C C28 4 0.2362 0.0009 0.0767 1.0
C C29 4 0.2541 0.5236 0.4440 1.0
C C30 4 0.3043 0.0915 0.0408 1.0
C C31 4 0.3095 0.0793 0.9741 1.0
C C32 4 0.3119 0.5053 0.0671 1.0
C C33 4 0.3283 0.7257 0.2369 1.0
C C34 4 0.3298 0.5404 0.1374 1.0
C C35 4 0.3890 0.0606 0.6815 1.0
N N36 4 0.1356 0.7216 0.4462 1.0
N N37 4 0.1512 0.5951 0.1596 1.0
N N38 4 0.2291 0.0187 0.1463 1.0
N N39 4 0.3788 0.1758 0.9359 1.0
O O40 4 0.0159 0.7169 0.9671 0.88
O O41 4 0.0800 0.7149 0.3903 0.12
O O42 4 0.0860 0.6897 0.9770 0.12
O O43 4 0.0946 0.5162 0.6744 1.0
O O44 4 0.1273 0.6965 0.5851 1.0
O O45 4 0.2211 0.7461 0.3966 0.88
O O46 4 0.3568 0.0699 0.1733 1.0
O O47 4 0.3782 0.1651 0.8768 1.0
O O48 4 0.4372 0.2362 0.4647 1.0
]
|
[0.282,0.24,0.287,0.325,0.333,0.336,0.235,0.349,0.258,0.268,0.3,0.378,0.238,0.246,0.32,0.485,0.319,0.323,0.609,0.355,1.0,0.673,0.67,0.662,0.533,0.515,0.487,0.484,0.453,0.418,0.416,0.415,0.401,0.373,0.368,0.363,0.268,0.247,0.241,0.235]
|
COD
|
2234334
|
C40H34N6O11Zn
|
data_[Zn2H68C80N12O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.8763]
_cell_length_b [13.3802]
_cell_length_c [13.9920]
_cell_angle_alpha [102.3590]
_cell_angle_beta [103.5850]
_cell_angle_gamma [105.1370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH34C40N6O11]
_chemical_formula_sum '[Zn2 H68 C80 N12 O22]'
_cell_volume [1826.4429]
_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
[
Zn Zn0 2 0.3616 0.2429 0.5897 1.0
H H1 2 0.0092 0.9458 0.0658 1.0
H H2 2 0.0229 0.5057 0.6810 1.0
H H3 2 0.0239 0.3536 0.2986 1.0
H H4 2 0.0240 0.0720 0.2890 1.0
H H5 2 0.0240 0.1579 0.0960 1.0
H H6 2 0.0290 0.6170 0.5340 1.0
H H7 2 0.0378 0.2563 0.2329 1.0
H H8 2 0.0800 0.8764 0.5555 1.0
H H9 2 0.0947 0.3594 0.6758 1.0
H H10 2 0.0970 0.8938 0.2091 1.0
H H11 2 0.1200 0.1757 0.3509 1.0
H H12 2 0.1340 0.5697 0.5200 1.0
H H13 2 0.1504 0.7861 0.4286 1.0
H H14 2 0.1597 0.7421 0.1890 1.0
H H15 2 0.1775 0.5916 0.0761 1.0
H H16 2 0.1855 0.3229 0.8267 1.0
H H17 2 0.2069 0.4342 0.9834 1.0
H H18 2 0.2212 0.1203 0.9145 1.0
H H19 2 0.2400 0.9663 0.8194 1.0
H H20 2 0.2510 0.7493 0.6281 1.0
H H21 2 0.2860 0.1659 0.0929 1.0
H H22 2 0.2925 0.3988 0.2549 1.0
H H23 2 0.3052 0.8114 0.8173 1.0
H H24 2 0.3083 0.8834 0.3672 1.0
H H25 2 0.3715 0.0575 0.1767 1.0
H H26 2 0.3734 0.6053 0.5496 1.0
H H27 2 0.3768 0.6574 0.7902 1.0
H H28 2 0.3800 0.8400 0.6610 1.0
H H29 2 0.4088 0.3045 0.3415 1.0
H H30 2 0.4294 0.4065 0.9613 1.0
H H31 2 0.4426 0.9464 0.2366 1.0
H H32 2 0.4608 0.2665 0.8551 1.0
H H33 2 0.4837 0.5527 0.8609 1.0
H H34 2 0.4873 0.8496 0.2250 1.0
C C35 2 0.0134 0.8214 0.9604 1.0
C C36 2 0.0322 0.8829 0.0568 1.0
C C37 2 0.0335 0.6592 0.8447 1.0
C C38 2 0.0498 0.7263 0.9444 1.0
C C39 2 0.0601 0.4926 0.7421 1.0
C C40 2 0.0719 0.5641 0.8371 1.0
C C41 2 0.0863 0.8521 0.1435 1.0
C C42 2 0.1025 0.4049 0.7388 1.0
C C43 2 0.1058 0.6974 0.0323 1.0
C C44 2 0.1231 0.7616 0.1316 1.0
C C45 2 0.1283 0.5412 0.9284 1.0
C C46 2 0.1439 0.9146 0.5309 1.0
C C47 2 0.1574 0.3832 0.8298 1.0
C C48 2 0.1704 0.4495 0.9233 1.0
C C49 2 0.1739 0.0986 0.6577 1.0
C C50 2 0.1855 0.8611 0.4548 1.0
C C51 2 0.1998 0.0264 0.5696 1.0
C C52 2 0.2270 0.3874 0.5001 1.0
C C53 2 0.2559 0.0757 0.9476 1.0
C C54 2 0.2677 0.9845 0.8908 1.0
C C55 2 0.2790 0.9187 0.4176 1.0
C C56 2 0.2951 0.1035 0.0553 1.0
C C57 2 0.3221 0.9176 0.9408 1.0
C C58 2 0.3279 0.0306 0.4573 1.0
C C59 2 0.3469 0.0390 0.1053 1.0
C C60 2 0.3632 0.9446 0.0493 1.0
C C61 2 0.3655 0.4590 0.5709 1.0
C C62 2 0.3792 0.6139 0.2629 1.0
C C63 2 0.3792 0.4338 0.2994 1.0
C C64 2 0.3922 0.7623 0.9256 1.0
C C65 2 0.4093 0.6735 0.8613 1.0
C C66 2 0.4183 0.8744 0.0974 1.0
C C67 2 0.4216 0.5686 0.5839 1.0
C C68 2 0.4290 0.1077 0.4254 1.0
C C69 2 0.4368 0.7837 0.0333 1.0
C C70 2 0.4419 0.5431 0.3158 1.0
C C71 2 0.4489 0.3779 0.3508 1.0
C C72 2 0.4734 0.6116 0.9035 1.0
C C73 2 0.4757 0.3648 0.9892 1.0
C C74 2 0.4941 0.2811 0.9260 1.0
N N75 2 0.0151 0.3137 0.2387 1.0
N N76 2 0.1431 0.6073 0.0217 1.0
N N77 2 0.2882 0.0804 0.5315 1.0
N N78 2 0.3347 0.8276 0.8832 1.0
N N79 2 0.4343 0.4061 0.6205 1.0
N N80 2 0.4535 0.8922 0.1981 1.0
O O81 2 0.0844 0.1309 0.2859 1.0
O O82 2 0.0942 0.0565 0.6989 1.0
O O83 2 0.1144 0.6356 0.5261 1.0
O O84 2 0.1495 0.4325 0.4608 1.0
O O85 2 0.2018 0.2878 0.4869 1.0
O O86 2 0.2414 0.1983 0.6826 1.0
O O87 2 0.2688 0.5675 0.1961 1.0
O O88 2 0.3151 0.7987 0.6825 1.0
O O89 2 0.4476 0.7129 0.2912 1.0
O O90 2 0.4606 0.2062 0.4714 1.0
O O91 2 0.4734 0.0684 0.3576 1.0
]
|
[0.315,0.314,0.274,0.264,0.267,0.321,0.275,0.251,0.592,0.363,0.597,0.325,0.218,0.151,0.317,0.244,0.293,0.333,0.488,0.395,1.0,0.921,0.791,0.486,0.468,0.439,0.352,0.346,0.291,0.26,0.254,0.248,0.239,0.238,0.214,0.213,0.208,0.198,0.19,0.185]
|
COD
|
2104240
|
C10H24N2NiO13
|
data_[Ni12H288C120N24O156]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6760]
_cell_length_b [13.9610]
_cell_length_c [25.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH24C10N2O13]
_chemical_formula_sum '[Ni12 H288 C120 N24 O156]'
_cell_volume [5201.1137]
_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
[
Ni Ni0 4 0.2344 0.0087 0.8295 0.565
Ni Ni1 4 0.2459 0.0024 0.5131 0.333
Ni Ni2 4 0.2574 0.5070 0.6586 0.402
Ni Ni3 4 0.2609 0.5013 0.3272 0.435
Ni Ni4 4 0.2708 0.5096 0.0098 0.667
Ni Ni5 4 0.2332 0.0064 0.1612 0.598
H H6 4 0.0058 0.1093 0.8604 1.0
H H7 4 0.0120 0.0915 0.5445 1.0
H H8 4 0.0170 0.1259 0.2009 1.0
H H9 4 0.0309 0.0489 0.7764 1.0
H H10 4 0.0309 0.0635 0.1155 1.0
H H11 4 0.0339 0.1641 0.7749 1.0
H H12 4 0.0426 0.1781 0.1143 1.0
H H13 4 0.0562 0.1797 0.4592 1.0
H H14 4 0.0755 0.5641 0.0629 1.0
H H15 4 0.0818 0.5018 0.1162 1.0
H H16 4 0.0854 0.0237 0.9434 1.0
H H17 4 0.0961 0.0336 0.2822 1.0
H H18 4 0.1011 0.1672 0.8639 1.0
H H19 4 0.1087 0.1388 0.5668 1.0
H H20 4 0.1133 0.0851 0.3956 1.0
H H21 4 0.1161 0.1756 0.2022 1.0
H H22 4 0.1335 0.0444 0.0447 1.0
H H23 4 0.1397 0.0394 0.7083 1.0
H H24 4 0.1400 0.1545 0.7056 1.0
H H25 4 0.1434 0.1591 0.0420 1.0
H H26 4 0.1543 0.6181 0.7659 1.0
H H27 4 0.1575 0.2000 0.4882 1.0
H H28 4 0.1580 0.6555 0.6499 1.0
H H29 4 0.1590 0.6220 0.4307 1.0
H H30 4 0.1597 0.6207 0.2720 1.0
H H31 4 0.1673 0.6326 0.6002 1.0
H H32 4 0.1697 0.6159 0.9509 1.0
H H33 4 0.1764 0.1796 0.3998 1.0
H H34 4 0.1773 0.0827 0.9360 1.0
H H35 4 0.1779 0.6592 0.3198 1.0
H H36 4 0.1841 0.6703 0.9940 1.0
H H37 4 0.1916 0.0837 0.2726 1.0
H H38 4 0.2101 0.6536 0.1057 1.0
H H39 4 0.2238 0.5640 0.4749 1.0
H H40 4 0.2280 0.5827 0.1555 1.0
H H41 4 0.2283 0.5678 0.8084 1.0
H H42 4 0.2726 0.0594 0.3627 1.0
H H43 4 0.2790 0.0817 0.0177 1.0
H H44 4 0.2832 0.0884 0.6845 1.0
H H45 4 0.2982 0.1580 0.7349 1.0
H H46 4 0.3031 0.1469 0.0693 1.0
H H47 4 0.3096 0.1735 0.8453 1.0
H H48 4 0.3130 0.5897 0.9012 1.0
H H49 4 0.3200 0.6886 0.7703 1.0
H H50 4 0.3292 0.1602 0.1780 1.0
H H51 4 0.3298 0.7125 0.6812 1.0
H H52 4 0.3304 0.6773 0.4395 1.0
H H53 4 0.3375 0.1200 0.8870 1.0
H H54 4 0.3383 0.1554 0.5178 1.0
H H55 4 0.3421 0.1299 0.5682 1.0
H H56 4 0.3450 0.1037 0.2205 1.0
H H57 4 0.3466 0.1133 0.4037 1.0
H H58 4 0.3542 0.6967 0.3520 1.0
H H59 4 0.3700 0.5344 0.1275 1.0
H H60 4 0.3701 0.6492 0.1336 1.0
H H61 4 0.3745 0.6576 0.6006 1.0
H H62 4 0.3901 0.5998 0.7724 1.0
H H63 4 0.3921 0.5819 0.4451 1.0
H H64 4 0.3960 0.6752 0.9731 1.0
H H65 4 0.4020 0.6326 0.2737 1.0
H H66 4 0.4073 0.5387 0.8900 1.0
H H67 4 0.4112 0.5234 0.5498 1.0
H H68 4 0.4286 0.0085 0.7252 1.0
H H69 4 0.4315 0.0706 0.7784 1.0
H H70 4 0.4319 0.0390 0.1028 1.0
H H71 4 0.4340 0.7013 0.7078 1.0
H H72 4 0.4540 0.6720 0.3817 1.0
H H73 4 0.4701 0.6690 0.0607 1.0
H H74 4 0.4755 0.5541 0.0572 1.0
H H75 4 0.4771 0.6224 0.6201 1.0
H H76 4 0.4924 0.6204 0.9732 1.0
H H77 4 0.4970 0.5835 0.2974 1.0
C C78 4 0.0648 0.1062 0.7907 1.0
C C79 4 0.0685 0.1090 0.8497 1.0
C C80 4 0.0699 0.1178 0.1293 1.0
C C81 4 0.0783 0.1203 0.1885 1.0
C C82 4 0.0793 0.0817 0.5491 1.0
C C83 4 0.1037 0.5069 0.0810 1.0
C C84 4 0.1180 0.1518 0.4683 1.0
C C85 4 0.1413 0.0248 0.9250 1.0
C C86 4 0.1498 0.0297 0.2621 1.0
C C87 4 0.1584 0.1225 0.4192 1.0
C C88 4 0.1682 0.1004 0.0601 1.0
C C89 4 0.1686 0.0981 0.7243 1.0
C C90 4 0.1975 0.5640 0.4375 1.0
C C91 4 0.1984 0.5644 0.7717 1.0
C C92 4 0.2392 0.5926 0.1184 1.0
C C93 4 0.2689 0.0897 0.0551 1.0
C C94 4 0.2702 0.0970 0.7214 1.0
C C95 4 0.3034 0.0587 0.3992 1.0
C C96 4 0.3404 0.5945 0.1138 1.0
C C97 4 0.3406 0.6336 0.7502 1.0
C C98 4 0.3482 0.6193 0.4208 1.0
C C99 4 0.3540 0.5344 0.9104 1.0
C C100 4 0.3745 0.6678 0.7000 1.0
C C101 4 0.3913 0.6469 0.3721 1.0
C C102 4 0.3947 0.5143 0.5860 1.0
C C103 4 0.4050 0.0129 0.7599 1.0
C C104 4 0.4115 0.6043 0.6174 1.0
C C105 4 0.4296 0.5752 0.2919 1.0
C C106 4 0.4309 0.6174 0.9856 1.0
C C107 4 0.4394 0.6112 0.0447 1.0
N N108 4 0.0797 0.6884 0.1828 1.0
N N109 4 0.0816 0.6871 0.5113 1.0
N N110 4 0.1042 0.6816 0.8584 1.0
N N111 4 0.3968 0.1788 0.3130 1.0
N N112 4 0.4081 0.1832 0.9808 1.0
N N113 4 0.4259 0.1915 0.6575 1.0
O O114 4 0.0307 0.7005 0.1409 1.0
O O115 4 0.0419 0.7038 0.8239 1.0
O O116 4 0.0436 0.7354 0.4744 1.0
O O117 4 0.0481 0.6107 0.5250 1.0
O O118 4 0.0694 0.6155 0.2110 1.0
O O119 4 0.1010 0.6049 0.8842 1.0
O O120 4 0.1128 0.0664 0.4990 1.0
O O121 4 0.1172 0.0241 0.8689 1.0
O O122 4 0.1214 0.0318 0.2064 1.0
O O123 4 0.1421 0.7473 0.1984 1.0
O O124 4 0.1574 0.7157 0.5354 1.0
O O125 4 0.1581 0.1027 0.7795 1.0
O O126 4 0.1624 0.1065 0.1158 1.0
O O127 4 0.1738 0.6119 0.6307 1.0
O O128 4 0.1742 0.7347 0.8676 1.0
O O129 4 0.1961 0.6193 0.2993 1.0
O O130 4 0.2028 0.5138 0.0861 1.0
O O131 4 0.2039 0.6227 0.9795 1.0
O O132 4 0.2371 0.0651 0.4361 1.0
O O133 4 0.2656 0.5700 0.7354 1.0
O O134 4 0.2689 0.5626 0.4037 1.0
O O135 4 0.2976 0.1238 0.8610 1.0
O O136 4 0.2985 0.0063 0.0849 1.0
O O137 4 0.3063 0.0180 0.7535 1.0
O O138 4 0.3119 0.1114 0.1924 1.0
O O139 4 0.3187 0.2167 0.3028 1.0
O O140 4 0.3211 0.1152 0.5386 1.0
O O141 4 0.3448 0.2432 0.9686 1.0
O O142 4 0.3472 0.6044 0.0582 1.0
O O143 4 0.3549 0.2323 0.6353 1.0
O O144 4 0.3834 0.5323 0.9662 1.0
O O145 4 0.3849 0.5842 0.6688 1.0
O O146 4 0.3939 0.5615 0.3415 1.0
O O147 4 0.4121 0.1096 0.9526 1.0
O O148 4 0.4137 0.1025 0.2893 1.0
O O149 4 0.4546 0.2146 0.3464 1.0
O O150 4 0.4547 0.1186 0.6368 1.0
O O151 4 0.4637 0.1960 0.0204 1.0
O O152 4 0.4641 0.2235 0.6995 1.0
]
|
[0.493,0.401,0.284,0.394,0.342,0.48,0.404,0.245,0.369,0.247,0.141,0.511,0.2,0.709,0.582,0.358,0.407,0.556,0.452,0.5,1.0,0.946,0.768,0.682,0.664,0.658,0.638,0.586,0.576,0.505,0.492,0.454,0.416,0.376,0.358,0.356,0.355,0.338,0.32,0.319]
|
COD
|
2239730
|
C12H10Li2O6
|
data_[Li8H40C48O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.5695]
_cell_length_b [6.8115]
_cell_length_c [7.5327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiH5(C2O)3]
_chemical_formula_sum '[Li8 H40 C48 O24]'
_cell_volume [1209.3077]
_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 8 0.0307 0.3151 0.9040 1.0
H H1 8 0.0553 0.0510 0.1350 1.0
H H2 8 0.0611 0.2390 0.1950 1.0
H H3 8 0.1457 0.1700 0.8074 1.0
H H4 8 0.1627 0.3764 0.3112 1.0
H H5 8 0.2412 0.1206 0.8288 1.0
C C6 8 0.0821 0.3193 0.5432 1.0
C C7 8 0.1448 0.2809 0.5548 1.0
C C8 8 0.1689 0.2010 0.7120 1.0
C C9 8 0.1788 0.3237 0.4137 1.0
C C10 8 0.2257 0.1697 0.7239 1.0
C C11 8 0.2382 0.2893 0.4209 1.0
O O12 8 0.0504 0.2421 0.6589 1.0
O O13 8 0.0599 0.1755 0.1045 1.0
O O14 8 0.0632 0.4227 0.4186 1.0
]
|
[0.262,0.232,0.431,0.7,0.303,0.759,0.288,0.444,0.646,0.999,0.2,0.473,0.387,0.478,0.668,0.661,0.276,0.404,0.894,0.463,1.0,0.548,0.518,0.238,0.193,0.193,0.17,0.16,0.149,0.143,0.142,0.126,0.123,0.115,0.086,0.085,0.077,0.073,0.071,0.07]
|
COD
|
2203895
|
C10H15N3O8
|
data_[H60C40N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9695]
_cell_length_b [13.4392]
_cell_length_c [19.2749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C10N3O8]
_chemical_formula_sum '[H60 C40 N12 O32]'
_cell_volume [1287.2829]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0698 0.5635 0.4197 1.0
H H1 4 0.0753 0.7274 0.4241 1.0
H H2 4 0.1342 0.7390 0.2681 1.0
H H3 4 0.1350 0.0859 0.4881 1.0
H H4 4 0.1390 0.1824 0.8948 1.0
H H5 4 0.1393 0.0457 0.7004 1.0
H H6 4 0.1609 0.1473 0.8175 1.0
H H7 4 0.2046 0.0264 0.9433 1.0
H H8 4 0.2238 0.5664 0.5901 1.0
H H9 4 0.2652 0.5146 0.3754 1.0
H H10 4 0.3533 0.7379 0.0752 1.0
H H11 4 0.3776 0.1164 0.3681 1.0
H H12 4 0.3996 0.2473 0.1329 1.0
H H13 4 0.4868 0.6193 0.2491 1.0
H H14 4 0.4990 0.6227 0.9372 1.0
C C15 4 0.0369 0.1568 0.8557 1.0
C C16 4 0.0819 0.5563 0.6246 1.0
C C17 4 0.1593 0.0708 0.6108 1.0
C C18 4 0.1685 0.7319 0.6650 1.0
C C19 4 0.1981 0.0012 0.1867 1.0
C C20 4 0.2198 0.7248 0.2265 1.0
C C21 4 0.2865 0.2476 0.5912 1.0
C C22 4 0.3107 0.1418 0.5638 1.0
C C23 4 0.3990 0.1799 0.0370 1.0
C C24 4 0.4909 0.6565 0.1517 1.0
N N25 4 0.1363 0.5050 0.4066 1.0
N N26 4 0.3426 0.7240 0.1186 1.0
N N27 4 0.4190 0.6565 0.2172 1.0
O O28 4 0.0095 0.5144 0.9103 1.0
O O29 4 0.0204 0.2298 0.1106 1.0
O O30 4 0.0532 0.0185 0.2368 1.0
O O31 4 0.2054 0.1400 0.4956 1.0
O O32 4 0.2397 0.0781 0.6754 1.0
O O33 4 0.2540 0.1092 0.0191 1.0
O O34 4 0.3696 0.6979 0.4859 1.0
O O35 4 0.4328 0.0315 0.1808 1.0
]
|
[0.224,0.223,0.217,0.336,0.297,0.285,0.369,0.253,0.433,0.431,0.235,0.247,0.295,0.361,0.39,0.399,0.477,0.269,0.357,0.414,1.0,0.685,0.629,0.627,0.623,0.576,0.5,0.493,0.377,0.348,0.346,0.33,0.325,0.296,0.291,0.289,0.281,0.247,0.244,0.241]
|
COD
|
2215341
|
C102H84Eu2N6O14
|
data_[Eu4H168C204N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [13.5290]
_cell_length_b [15.0950]
_cell_length_c [22.1710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuH42C51N3O7]
_chemical_formula_sum '[Eu4 H168 C204 N12 O28]'
_cell_volume [4395.8230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.3826 0.0709 0.5119 1.0
H H1 4 0.0033 0.5567 0.5633 1.0
H H2 4 0.0060 0.0322 0.6347 1.0
H H3 4 0.0354 0.7226 0.1380 1.0
H H4 4 0.0367 0.0246 0.2025 1.0
H H5 4 0.0382 0.2368 0.7156 1.0
H H6 4 0.0402 0.1004 0.7786 1.0
H H7 4 0.0418 0.6421 0.4924 1.0
H H8 4 0.0462 0.6657 0.3556 1.0
H H9 4 0.0769 0.2064 0.0851 1.0
H H10 4 0.1023 0.6089 0.9580 1.0
H H11 4 0.1079 0.2353 0.3261 1.0
H H12 4 0.1171 0.6732 0.0503 1.0
H H13 4 0.1322 0.5127 0.3916 1.0
H H14 4 0.1627 0.5216 0.1855 1.0
H H15 4 0.1920 0.6472 0.6420 1.0
H H16 4 0.2047 0.0566 0.2554 1.0
H H17 4 0.2122 0.6979 0.4094 1.0
H H18 4 0.2122 0.7489 0.7304 1.0
H H19 4 0.2431 0.5947 0.5590 1.0
H H20 4 0.2489 0.1879 0.0875 1.0
H H21 4 0.2597 0.1808 0.3845 1.0
H H22 4 0.2725 0.1410 0.8055 1.0
H H23 4 0.2868 0.5382 0.8310 1.0
H H24 4 0.2948 0.5338 0.3928 1.0
H H25 4 0.2995 0.5043 0.1388 1.0
H H26 4 0.3029 0.6466 0.2935 1.0
H H27 4 0.3254 0.2461 0.6848 1.0
H H28 4 0.3496 0.0634 0.8055 1.0
H H29 4 0.3589 0.7280 0.9274 1.0
H H30 4 0.3757 0.6626 0.8761 1.0
H H31 4 0.3846 0.6581 0.5323 1.0
H H32 4 0.3861 0.1505 0.8428 1.0
H H33 4 0.4041 0.1380 0.0974 1.0
H H34 4 0.4137 0.1635 0.3192 1.0
H H35 4 0.4250 0.0382 0.9639 1.0
H H36 4 0.4322 0.0762 0.2855 1.0
H H37 4 0.4454 0.0735 0.7192 1.0
H H38 4 0.4476 0.5862 0.2698 1.0
H H39 4 0.4694 0.1708 0.7026 1.0
H H40 4 0.4710 0.7275 0.0892 1.0
H H41 4 0.4796 0.1242 0.0544 1.0
H H42 4 0.4865 0.6343 0.7302 1.0
C C43 4 0.0257 0.5885 0.7441 1.0
C C44 4 0.0262 0.2011 0.3856 1.0
C C45 4 0.0267 0.1329 0.0089 1.0
C C46 4 0.0290 0.7249 0.8048 1.0
C C47 4 0.0299 0.1613 0.4433 1.0
C C48 4 0.0453 0.6136 0.9743 1.0
C C49 4 0.0488 0.0830 0.9664 1.0
C C50 4 0.0497 0.0798 0.5598 1.0
C C51 4 0.0538 0.6518 0.0291 1.0
C C52 4 0.0615 0.0382 0.6171 1.0
C C53 4 0.0718 0.5146 0.7324 1.0
C C54 4 0.0740 0.6484 0.7896 1.0
C C55 4 0.0777 0.7176 0.3474 1.0
C C56 4 0.0969 0.1725 0.0550 1.0
C C57 4 0.1105 0.2085 0.3642 1.0
C C58 4 0.1262 0.1292 0.4760 1.0
C C59 4 0.1347 0.0878 0.5349 1.0
C C60 4 0.1516 0.0680 0.9648 1.0
C C61 4 0.1536 0.0065 0.6472 1.0
C C62 4 0.1725 0.0056 0.2645 1.0
C C63 4 0.1765 0.6296 0.8229 1.0
C C64 4 0.1781 0.7376 0.3795 1.0
C C65 4 0.1817 0.0155 0.9219 1.0
C C66 4 0.1995 0.1613 0.0562 1.0
C C67 4 0.2017 0.1755 0.3998 1.0
C C68 4 0.2210 0.5517 0.8089 1.0
C C69 4 0.2264 0.6893 0.8691 1.0
C C70 4 0.2295 0.1096 0.0102 1.0
C C71 4 0.2361 0.0175 0.6183 1.0
C C72 4 0.2490 0.6721 0.6321 1.0
C C73 4 0.2707 0.7283 0.2211 1.0
C C74 4 0.2783 0.0038 0.9222 1.0
C C75 4 0.2784 0.6409 0.5824 1.0
C C76 4 0.2995 0.7395 0.6694 1.0
C C77 4 0.3093 0.2244 0.7205 1.0
C C78 4 0.3235 0.6655 0.2585 1.0
C C79 4 0.3332 0.0995 0.0104 1.0
C C80 4 0.3339 0.6740 0.9052 1.0
C C81 4 0.3418 0.1266 0.8059 1.0
C C82 4 0.3479 0.5990 0.9511 1.0
C C83 4 0.3575 0.0461 0.9655 1.0
C C84 4 0.3635 0.6793 0.5666 1.0
C C85 4 0.3867 0.7204 0.1534 1.0
C C86 4 0.4104 0.2472 0.0421 1.0
C C87 4 0.4105 0.6290 0.2437 1.0
C C88 4 0.4134 0.1476 0.0558 1.0
C C89 4 0.4156 0.7474 0.6009 1.0
C C90 4 0.4418 0.6545 0.1924 1.0
C C91 4 0.4563 0.1330 0.7346 1.0
C C92 4 0.4617 0.1156 0.3197 1.0
C C93 4 0.4723 0.0646 0.3798 1.0
N N94 4 0.2103 0.1371 0.4541 1.0
N N95 4 0.2282 0.0566 0.5646 1.0
N N96 4 0.3673 0.1635 0.7527 1.0
O O97 4 0.2329 0.2455 0.2360 1.0
O O98 4 0.2758 0.5565 0.9613 1.0
O O99 4 0.4044 0.0756 0.4082 1.0
O O100 4 0.4044 0.1990 0.5838 1.0
O O101 4 0.4121 0.2288 0.4892 1.0
O O102 4 0.4398 0.5807 0.9788 1.0
O O103 4 0.4526 0.5133 0.1044 1.0
]
|
[0.091,0.079,0.254,0.192,0.183,0.379,0.293,0.368,0.314,0.159,0.468,0.21,0.439,0.527,0.276,0.234,0.298,0.358,0.333,0.241,1.0,0.843,0.748,0.655,0.639,0.584,0.486,0.438,0.385,0.375,0.348,0.334,0.333,0.324,0.323,0.322,0.317,0.314,0.314,0.313]
|
COD
|
2223639
|
C16H17NO
|
data_[H68C64N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4186]
_cell_length_b [9.5592]
_cell_length_c [15.8813]
_cell_angle_alpha [74.3610]
_cell_angle_beta [79.6960]
_cell_angle_gamma [88.1582]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H17C16NO]
_chemical_formula_sum '[H68 C64 N4 O4]'
_cell_volume [1354.5184]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0019 0.5935 0.6226 1.0
H H1 2 0.0130 0.7577 0.4866 1.0
H H2 2 0.0322 0.8687 0.7251 1.0
H H3 2 0.0384 0.3431 0.9888 1.0
H H4 2 0.0423 0.2799 0.9071 1.0
H H5 2 0.0836 0.3200 0.6967 0.5
H H6 2 0.0895 0.3944 0.7212 0.5
H H7 2 0.0944 0.9607 0.1822 1.0
H H8 2 0.1056 0.6805 0.0424 1.0
H H9 2 0.1196 0.0704 0.0329 1.0
H H10 2 0.1458 0.0120 0.5799 0.5
H H11 2 0.1651 0.2780 0.6760 0.5
H H12 2 0.1768 0.4268 0.7249 0.5
H H13 2 0.1810 0.0940 0.5873 0.5
H H14 2 0.1810 0.9826 0.5306 0.5
H H15 2 0.1996 0.4899 0.1399 1.0
H H16 2 0.2265 0.1047 0.8846 1.0
H H17 2 0.2277 0.1417 0.2643 1.0
H H18 2 0.2303 0.7655 0.7816 1.0
H H19 2 0.2516 0.0353 0.4888 0.5
H H20 2 0.2516 0.1466 0.5454 0.5
H H21 2 0.2524 0.3104 0.6797 0.5
H H22 2 0.2582 0.3848 0.7041 0.5
H H23 2 0.2636 0.4966 0.9487 1.0
H H24 2 0.2710 0.9573 0.8626 1.0
H H25 2 0.2743 0.6512 0.2736 1.0
H H26 2 0.2868 0.1173 0.4962 0.5
H H27 2 0.2870 0.4118 0.8757 1.0
H H28 2 0.3309 0.7781 0.5563 1.0
H H29 2 0.3562 0.5670 0.8551 1.0
H H30 2 0.3597 0.4082 0.5297 1.0
H H31 2 0.3666 0.5665 0.3918 1.0
H H32 2 0.3898 0.0641 0.8681 1.0
H H33 2 0.4113 0.1076 0.6509 1.0
H H34 2 0.4160 0.0270 0.2782 1.0
H H35 2 0.4205 0.6988 0.1312 1.0
H H36 2 0.4413 0.1343 0.0724 1.0
H H37 2 0.4456 0.7609 0.9137 1.0
H H38 2 0.4627 0.2934 0.0108 1.0
H H39 2 0.4962 0.6409 0.6305 1.0
C C40 2 0.0054 0.6536 0.0618 1.0
C C41 2 0.0084 0.4970 0.8776 1.0
C C42 2 0.0254 0.7751 0.7629 1.0
C C43 2 0.0762 0.5881 0.5764 1.0
C C44 2 0.0820 0.6858 0.4945 1.0
C C45 2 0.1035 0.3018 0.2147 1.0
C C46 2 0.1120 0.4391 0.1566 1.0
C C47 2 0.1395 0.5732 0.8532 1.0
C C48 2 0.1441 0.7125 0.7970 1.0
C C49 2 0.1649 0.9299 0.1424 1.0
C C50 2 0.1724 0.3750 0.6813 1.0
C C51 2 0.1793 0.4818 0.5913 1.0
C C52 2 0.1806 0.9949 0.0527 1.0
C C53 2 0.1893 0.6789 0.4231 1.0
C C54 2 0.1896 0.7861 0.3352 1.0
C C55 2 0.2402 0.0460 0.5480 1.0
C C56 2 0.2559 0.8175 0.1725 1.0
C C57 2 0.2738 0.5060 0.8862 1.0
C C58 2 0.2830 0.9528 0.9905 1.0
C C59 2 0.2882 0.4773 0.5210 1.0
C C60 2 0.2930 0.5730 0.4381 1.0
C C61 2 0.2935 0.0265 0.8925 1.0
C C62 2 0.3298 0.3030 0.2736 1.0
C C63 2 0.3529 0.9584 0.5952 1.0
C C64 2 0.3596 0.7741 0.1110 1.0
C C65 2 0.3754 0.8396 0.0206 1.0
C C66 2 0.3809 0.8179 0.5900 1.0
C C67 2 0.4295 0.0138 0.6457 1.0
C C68 2 0.4396 0.2080 0.3171 1.0
C C69 2 0.4671 0.0672 0.3112 1.0
C C70 2 0.4812 0.7360 0.6339 1.0
C C71 2 0.4896 0.7886 0.9570 1.0
N N72 2 0.2233 0.2348 0.2532 1.0
N N73 2 0.2437 0.7389 0.2633 1.0
O O74 2 0.1423 0.9093 0.3300 1.0
O O75 2 0.3373 0.4367 0.2585 1.0
]
|
[0.293,0.231,0.24,0.294,0.197,0.229,0.149,0.219,0.305,0.333,0.496,0.292,0.23,0.336,0.526,0.259,0.523,0.134,0.295,0.316,1.0,0.989,0.682,0.628,0.55,0.525,0.522,0.392,0.359,0.276,0.272,0.258,0.212,0.202,0.195,0.189,0.176,0.17,0.158,0.155]
|
COD
|
2200842
|
C12H7Br5
|
data_[H28C48Br20]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7270]
_cell_length_b [11.2500]
_cell_length_c [13.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C12Br5]
_chemical_formula_sum '[H28 C48 Br20]'
_cell_volume [1470.3904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0066 0.5312 0.8869 1.0
H H1 4 0.1029 0.7260 0.7346 1.0
H H2 4 0.1223 0.5079 0.6428 1.0
H H3 4 0.3110 0.7155 0.5941 1.0
H H4 4 0.4329 0.1333 0.0058 1.0
H H5 4 0.4783 0.7176 0.8532 1.0
H H6 4 0.4838 0.6000 0.6157 1.0
C C7 4 0.0241 0.1225 0.7606 1.0
C C8 4 0.0488 0.6583 0.6861 1.0
C C9 4 0.0535 0.5814 0.8656 1.0
C C10 4 0.1500 0.5688 0.6990 1.0
C C11 4 0.1788 0.6043 0.9532 1.0
C C12 4 0.2753 0.5735 0.7863 1.0
C C13 4 0.2846 0.6818 0.9584 1.0
C C14 4 0.3341 0.6632 0.8830 1.0
C C15 4 0.3433 0.7290 0.5441 1.0
C C16 4 0.4423 0.7319 0.9002 1.0
C C17 4 0.4474 0.6596 0.5580 1.0
C C18 4 0.4967 0.6796 0.4856 1.0
Br Br19 4 0.0503 0.2178 0.9745 1.0
Br Br20 4 0.1374 0.5183 0.3657 1.0
Br Br21 4 0.1563 0.2395 0.7754 1.0
Br Br22 4 0.2354 0.5349 0.1056 1.0
Br Br23 4 0.3983 0.0408 0.2938 1.0
]
|
[0.353,0.245,0.368,0.361,0.424,0.527,0.394,0.465,0.563,0.5,0.685,0.304,0.765,0.353,0.63,0.397,0.353,0.553,0.641,0.789,1.0,0.946,0.897,0.834,0.825,0.727,0.72,0.672,0.52,0.479,0.455,0.431,0.414,0.412,0.4,0.396,0.394,0.361,0.325,0.321]
|
COD
|
2204181
|
C11H14N4O4
|
data_[H56C44N16O16]
loop_
_atom_type_symbol
_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 [8.0564]
_cell_length_b [20.5089]
_cell_length_c [7.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C11(NO)4]
_chemical_formula_sum '[H56 C44 N16 O16]'
_cell_volume [1235.3285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0125 0.6495 0.6025 1.0
H H1 4 0.1179 0.0011 0.1955 1.0
H H2 4 0.1476 0.5467 0.1367 1.0
H H3 4 0.1750 0.6635 0.5362 1.0
H H4 4 0.1830 0.6766 0.7362 1.0
H H5 4 0.2055 0.0249 0.0517 1.0
H H6 4 0.2314 0.5911 0.3028 1.0
H H7 4 0.2814 0.5353 0.6727 1.0
H H8 4 0.2900 0.0938 0.2956 1.0
H H9 4 0.3484 0.1105 0.9064 1.0
H H10 4 0.3560 0.0339 0.4234 1.0
H H11 4 0.4270 0.2264 0.3578 1.0
H H12 4 0.4718 0.1155 0.7843 1.0
H H13 4 0.4938 0.6587 0.5434 1.0
C C14 4 0.0626 0.1252 0.5472 1.0
C C15 4 0.1019 0.2438 0.5662 1.0
C C16 4 0.1102 0.6778 0.6148 1.0
C C17 4 0.1480 0.7037 0.1509 1.0
C C18 4 0.1572 0.1822 0.6184 1.0
C C19 4 0.2052 0.5880 0.1738 1.0
C C20 4 0.2263 0.0064 0.1689 1.0
C C21 4 0.3327 0.2451 0.2739 1.0
C C22 4 0.3410 0.0506 0.3036 1.0
C C23 4 0.3718 0.5901 0.1226 1.0
C C24 4 0.4182 0.1395 0.8595 1.0
N N25 4 0.0489 0.7447 0.5683 1.0
N N26 4 0.0890 0.6411 0.0912 1.0
N N27 4 0.2093 0.2100 0.1618 1.0
N N28 4 0.3092 0.1906 0.7555 1.0
O O29 4 0.0972 0.0690 0.5941 1.0
O O30 4 0.2827 0.7108 0.2707 1.0
O O31 4 0.3916 0.6191 0.9972 1.0
O O32 4 0.4922 0.5538 0.2337 1.0
]
|
[0.282,0.163,0.326,0.374,0.447,0.578,0.276,0.256,0.668,0.426,0.136,0.322,0.881,0.233,0.533,0.82,0.526,0.76,0.503,0.096,1.0,0.726,0.237,0.194,0.175,0.162,0.139,0.137,0.133,0.13,0.127,0.104,0.102,0.09,0.087,0.086,0.069,0.067,0.064,0.059]
|
COD
|
2236329
|
C32H30CoN2O10
|
data_[Co1H30C32N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4599]
_cell_length_b [10.3740]
_cell_length_c [13.6170]
_cell_angle_alpha [93.9120]
_cell_angle_beta [99.4090]
_cell_angle_gamma [97.6510]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH30C32(NO5)2]
_chemical_formula_sum '[Co1 H30 C32 N2 O10]'
_cell_volume [750.9293]
_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
[
Co Co0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0002 0.1231 0.3732 1.0
H H2 2 0.0260 0.3680 0.4820 1.0
H H3 2 0.0320 0.7991 0.3876 1.0
H H4 2 0.1237 0.4546 0.8213 1.0
H H5 2 0.1350 0.4399 0.6536 1.0
H H6 2 0.1813 0.9222 0.4549 1.0
H H7 2 0.1884 0.3480 0.1305 1.0
H H8 2 0.1892 0.3725 0.2984 1.0
H H9 2 0.2160 0.2990 0.4910 1.0
H H10 2 0.2403 0.0335 0.9607 1.0
H H11 2 0.2932 0.7869 0.7311 1.0
H H12 2 0.3065 0.5780 0.9891 1.0
H H13 2 0.4068 0.3655 0.9902 1.0
H H14 2 0.4078 0.8618 0.8961 1.0
H H15 2 0.4185 0.9704 0.3304 1.0
C C16 2 0.0204 0.0604 0.8312 1.0
C C17 2 0.0467 0.9084 0.6938 1.0
C C18 2 0.0574 0.9900 0.2670 1.0
C C19 2 0.1072 0.8277 0.1501 1.0
C C20 2 0.1928 0.0029 0.8936 1.0
C C21 2 0.1944 0.8535 0.4049 1.0
C C22 2 0.2209 0.8554 0.7563 1.0
C C23 2 0.2557 0.9140 0.3142 1.0
C C24 2 0.2680 0.4898 0.7989 1.0
C C25 2 0.2770 0.4807 0.6975 1.0
C C26 2 0.2914 0.9009 0.8550 1.0
C C27 2 0.3274 0.3949 0.1727 1.0
C C28 2 0.3302 0.4094 0.2746 1.0
C C29 2 0.3875 0.7707 0.4501 1.0
C C30 2 0.4705 0.5613 0.9774 1.0
C C31 2 0.4727 0.5509 0.8660 1.0
N N32 2 0.4775 0.5271 0.6594 1.0
O O33 2 0.0937 0.7573 0.0754 1.0
O O34 2 0.1581 0.3715 0.4702 1.0
O O35 2 0.2624 0.8116 0.2356 1.0
O O36 2 0.3033 0.6580 0.4709 1.0
O O37 2 0.3880 0.1819 0.5357 1.0
]
|
[0.221,0.247,0.299,0.413,0.47,0.507,0.215,0.242,0.221,0.29,0.321,0.445,0.192,0.504,0.501,0.183,0.372,0.515,0.4,0.32,1.0,0.599,0.526,0.488,0.471,0.35,0.341,0.318,0.278,0.273,0.264,0.255,0.234,0.215,0.212,0.209,0.201,0.2,0.197,0.195]
|
COD
|
2213484
|
C20H14CdN2O6
|
data_[Cd4H56C80N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.9840]
_cell_length_b [11.6860]
_cell_length_c [10.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH14C20(NO3)2]
_chemical_formula_sum '[Cd4 H56 C80 N8 O24]'
_cell_volume [1889.2437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0397 0.7500 1.0
H H1 8 0.0397 0.1748 0.4546 1.0
H H2 8 0.0433 0.3704 0.4604 1.0
H H3 8 0.1026 0.2585 0.9094 1.0
H H4 8 0.1059 0.4538 0.9133 1.0
H H5 8 0.1981 0.2531 0.5711 1.0
H H6 8 0.2052 0.1718 0.7942 1.0
H H7 8 0.2068 0.0734 0.3784 1.0
C C8 8 0.0236 0.2147 0.3701 1.0
C C9 8 0.0253 0.3327 0.3744 1.0
C C10 8 0.0600 0.2982 0.8431 1.0
C C11 8 0.0624 0.4162 0.8463 1.0
C C12 8 0.1200 0.0363 0.0779 1.0
C C13 8 0.1836 0.1139 0.1728 1.0
C C14 8 0.2167 0.1219 0.3126 1.0
C C15 8 0.2298 0.2806 0.6592 1.0
C C16 8 0.2339 0.2365 0.7823 1.0
C C17 4 0.0000 0.3952 0.2500 1.0
C C18 4 0.0000 0.4784 0.7500 1.0
N N19 4 0.0000 0.1548 0.2500 1.0
N N20 4 0.0000 0.2380 0.7500 1.0
O O21 8 0.0884 0.0371 0.6361 1.0
O O22 8 0.1038 0.0493 0.9481 1.0
O O23 8 0.2138 0.2004 0.1111 1.0
]
|
[0.51,0.42,0.209,0.549,0.878,0.729,0.207,0.984,0.131,0.264,0.41,0.432,0.317,0.679,0.734,0.495,0.496,0.333,0.914,0.444,1.0,0.378,0.338,0.274,0.256,0.222,0.206,0.179,0.167,0.166,0.16,0.156,0.147,0.144,0.138,0.137,0.135,0.131,0.127,0.125]
|
COD
|
2019591
|
C6H7N3O2
|
data_[H28C24N12O8]
loop_
_atom_type_symbol
_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 [3.7492]
_cell_length_b [10.2864]
_cell_length_c [17.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N3O2]
_chemical_formula_sum '[H28 C24 N12 O8]'
_cell_volume [664.7968]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0250 0.6960 0.1816 1.0
H H1 4 0.0430 0.5980 0.2406 1.0
H H2 4 0.0600 0.1740 0.7478 1.0
H H3 4 0.1292 0.1671 0.0130 1.0
H H4 4 0.1461 0.6709 0.0498 1.0
H H5 4 0.1500 0.5550 0.7741 1.0
H H6 4 0.1615 0.2276 0.8833 1.0
C C7 4 0.0380 0.1116 0.9736 1.0
C C8 4 0.0567 0.1467 0.8969 1.0
C C9 4 0.0751 0.5660 0.6619 1.0
C C10 4 0.1172 0.4931 0.5076 1.0
C C11 4 0.2334 0.4449 0.6412 1.0
C C12 4 0.2492 0.5901 0.0642 1.0
N N13 4 0.0525 0.6026 0.7373 1.0
N N14 4 0.1432 0.6395 0.2001 1.0
N N15 4 0.1514 0.4583 0.4275 1.0
O O16 4 0.0408 0.5342 0.3769 1.0
O O17 4 0.2070 0.6471 0.9104 1.0
]
|
[0.191,0.281,0.327,0.287,0.287,0.332,0.332,0.387,0.351,0.248,0.359,0.426,0.417,0.528,0.528,0.819,0.58,0.58,0.624,0.624,1.0,0.971,0.787,0.445,0.437,0.349,0.348,0.27,0.196,0.175,0.167,0.15,0.135,0.132,0.13,0.127,0.117,0.117,0.116,0.114]
|
COD
|
2217441
|
C16H19N3O3
|
data_[H38C32N6O6]
loop_
_atom_type_symbol
_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 [5.6246]
_cell_length_b [8.8923]
_cell_length_c [15.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C16(NO)3]
_chemical_formula_sum '[H38 C32 N6 O6]'
_cell_volume [744.0337]
_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 0.0346 0.4825 0.5490 1.0
H H1 2 0.0604 0.9702 0.9637 1.0
H H2 2 0.0771 0.6064 0.4039 1.0
H H3 2 0.1088 0.0738 0.1082 1.0
H H4 2 0.1157 0.2193 0.8418 1.0
H H5 2 0.1165 0.0018 0.3185 1.0
H H6 2 0.1342 0.7264 0.8865 1.0
H H7 2 0.1385 0.2020 0.6461 1.0
H H8 2 0.1577 0.3595 0.2596 1.0
H H9 2 0.1592 0.0263 0.6427 1.0
H H10 2 0.1792 0.9028 0.1142 1.0
H H11 2 0.1902 0.5252 0.0157 1.0
H H12 2 0.2876 0.4837 0.2114 1.0
H H13 2 0.3504 0.4642 0.3159 1.0
H H14 2 0.3676 0.2804 0.8263 1.0
H H15 2 0.3791 0.7886 0.5633 1.0
H H16 2 0.3953 0.1736 0.9701 1.0
H H17 2 0.4645 0.2717 0.5684 1.0
H H18 2 0.4689 0.3439 0.9766 1.0
C C19 2 0.0461 0.9725 0.0985 1.0
C C20 2 0.0619 0.4526 0.9991 1.0
C C21 2 0.0953 0.1141 0.6101 1.0
C C22 2 0.0964 0.0451 0.4482 1.0
C C23 2 0.1868 0.0559 0.3688 1.0
C C24 2 0.1978 0.1260 0.5242 1.0
C C25 2 0.2383 0.2946 0.8608 1.0
C C26 2 0.2391 0.7079 0.8461 1.0
C C27 2 0.2625 0.5648 0.8188 1.0
C C28 2 0.3067 0.4123 0.2598 1.0
C C29 2 0.3349 0.2753 0.9595 1.0
C C30 2 0.3666 0.8329 0.8165 1.0
C C31 2 0.3819 0.1475 0.3648 1.0
C C32 2 0.3942 0.2170 0.5184 1.0
C C33 2 0.4061 0.5374 0.7458 1.0
C C34 2 0.4878 0.2278 0.4395 1.0
N N35 2 0.1345 0.4455 0.8436 1.0
N N36 2 0.4743 0.1588 0.2812 1.0
N N37 2 0.4950 0.3056 0.2483 1.0
O O38 2 0.1560 0.3033 0.0142 1.0
O O39 2 0.3604 0.9604 0.8480 1.0
O O40 2 0.4103 0.4169 0.7076 1.0
]
|
[0.239,0.264,0.345,0.264,0.199,0.232,0.232,0.363,0.363,0.228,0.129,0.228,0.209,0.129,0.209,0.352,0.211,0.211,0.392,0.392,1.0,0.391,0.357,0.354,0.321,0.289,0.276,0.239,0.238,0.215,0.199,0.193,0.184,0.183,0.177,0.163,0.161,0.16,0.144,0.143]
|
COD
|
2220013
|
C15H14N2O4
|
data_[H56C60N8O16]
loop_
_atom_type_symbol
_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 [7.9536]
_cell_length_b [8.2258]
_cell_length_c [21.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15(NO2)2]
_chemical_formula_sum '[H56 C60 N8 O16]'
_cell_volume [1388.3107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0242 0.6193 0.3342 1.0
H H1 4 0.0668 0.2397 0.7055 1.0
H H2 4 0.0747 0.6584 0.2668 1.0
H H3 4 0.1190 0.2055 0.8092 1.0
H H4 4 0.1529 0.5770 0.9964 1.0
H H5 4 0.1791 0.6881 0.4391 1.0
H H6 4 0.2377 0.6692 0.6576 1.0
H H7 4 0.2548 0.2123 0.0005 1.0
H H8 4 0.2557 0.0662 0.0996 1.0
H H9 4 0.4161 0.6508 0.3413 1.0
H H10 4 0.4254 0.1226 0.4552 1.0
H H11 4 0.4311 0.2413 0.1838 1.0
H H12 4 0.4630 0.6157 0.2731 1.0
H H13 4 0.4745 0.6077 0.8977 1.0
C C14 4 0.0173 0.1542 0.2075 1.0
C C15 4 0.1756 0.6757 0.0168 1.0
C C16 4 0.1891 0.2128 0.3273 1.0
C C17 4 0.1908 0.6842 0.4829 1.0
C C18 4 0.1945 0.6844 0.0817 1.0
C C19 4 0.2137 0.0741 0.2935 1.0
C C20 4 0.2237 0.5361 0.5135 1.0
C C21 4 0.2255 0.6721 0.6138 1.0
C C22 4 0.2377 0.5328 0.5789 1.0
C C23 4 0.2415 0.1150 0.9783 1.0
C C24 4 0.2679 0.2324 0.3884 1.0
C C25 4 0.3240 0.5470 0.8197 1.0
C C26 4 0.3732 0.1113 0.4143 1.0
C C27 4 0.4020 0.5275 0.8799 1.0
C C28 4 0.4578 0.6978 0.3048 1.0
N N29 4 0.1851 0.5336 0.1175 1.0
N N30 4 0.2395 0.1182 0.9192 1.0
O O31 4 0.1413 0.0428 0.2342 1.0
O O32 4 0.1545 0.0934 0.5886 1.0
O O33 4 0.2133 0.5382 0.1746 1.0
O O34 4 0.3473 0.6753 0.7808 1.0
]
|
[0.25,0.276,0.284,0.299,0.473,0.184,0.378,0.212,0.221,0.431,0.291,0.379,0.213,0.519,0.472,0.244,0.354,0.151,0.277,0.522,1.0,0.788,0.647,0.57,0.252,0.241,0.163,0.157,0.147,0.123,0.122,0.108,0.105,0.101,0.094,0.093,0.092,0.084,0.083,0.082]
|
COD
|
2229464
|
C9H10N4O6
|
data_[H40C36N16O24]
loop_
_atom_type_symbol
_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 [6.4084]
_cell_length_b [6.5941]
_cell_length_c [26.7050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9(N2O3)2]
_chemical_formula_sum '[H40 C36 N16 O24]'
_cell_volume [1127.9933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0030 0.6150 0.3176 1.0
H H1 4 0.0100 0.0850 0.8504 1.0
H H2 4 0.0340 0.7180 0.0206 1.0
H H3 4 0.0530 0.1520 0.0693 1.0
H H4 4 0.1340 0.6390 0.7267 1.0
H H5 4 0.1930 0.0980 0.7247 1.0
H H6 4 0.2080 0.1090 0.4017 1.0
H H7 4 0.2140 0.0170 0.8193 1.0
H H8 4 0.2840 0.6140 0.8365 1.0
H H9 4 0.2920 0.1160 0.3134 1.0
C C10 4 0.0591 0.0216 0.8186 1.0
C C11 4 0.0962 0.2407 0.4948 1.0
C C12 4 0.1432 0.1888 0.0437 1.0
C C13 4 0.2649 0.5089 0.1558 1.0
C C14 4 0.2822 0.2104 0.4723 1.0
C C15 4 0.3262 0.1396 0.4225 1.0
C C16 4 0.3538 0.1807 0.0470 1.0
C C17 4 0.3751 0.5024 0.8246 1.0
C C18 4 0.4989 0.0753 0.7189 1.0
N N19 4 0.2947 0.0642 0.7046 1.0
N N20 4 0.4611 0.5501 0.1389 1.0
N N21 4 0.4841 0.6188 0.0910 1.0
N N22 4 0.4910 0.1280 0.0876 1.0
O O23 4 0.0003 0.1389 0.7754 1.0
O O24 4 0.0987 0.5278 0.1335 1.0
O O25 4 0.3192 0.6398 0.4183 1.0
O O26 4 0.4103 0.0757 0.1270 1.0
O O27 4 0.4315 0.6331 0.7405 1.0
O O28 4 0.4459 0.2413 0.0044 1.0
]
|
[0.321,0.309,0.336,0.664,0.281,0.473,0.309,0.225,0.962,0.426,0.358,0.355,0.433,0.274,0.216,0.439,0.619,0.389,0.186,0.214,1.0,0.434,0.387,0.29,0.252,0.199,0.198,0.166,0.162,0.157,0.149,0.146,0.141,0.136,0.131,0.131,0.123,0.113,0.108,0.107]
|
COD
|
1546663
|
C17H16N4
|
data_[H64C68N16]
loop_
_atom_type_symbol
_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 [9.9680]
_cell_length_b [15.5290]
_cell_length_c [10.1190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H16C17N4]
_chemical_formula_sum '[H64 C68 N16]'
_cell_volume [1528.8783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0163 0.2036 0.1403 1.0
H H1 2 0.0395 0.4462 0.1171 1.0
H H2 2 0.0471 0.4437 0.5090 1.0
H H3 2 0.0533 0.6379 0.9715 1.0
H H4 2 0.0614 0.5922 0.3977 1.0
H H5 2 0.0679 0.7377 0.3045 1.0
H H6 2 0.0764 0.3156 0.3776 1.0
H H7 2 0.1199 0.2483 0.8884 1.0
H H8 2 0.1332 0.7342 0.6523 1.0
H H9 2 0.1342 0.9450 0.1024 1.0
H H10 2 0.1373 0.0166 0.7462 1.0
H H11 2 0.1382 0.1081 0.4344 1.0
H H12 2 0.1401 0.5323 0.8997 1.0
H H13 2 0.1852 0.9369 0.4409 1.0
H H14 2 0.2116 0.1002 0.2342 1.0
H H15 2 0.2441 0.3841 0.8089 1.0
H H16 2 0.2721 0.5425 0.2221 1.0
H H17 2 0.2786 0.5969 0.6163 1.0
H H18 2 0.2817 0.1632 0.6242 1.0
H H19 2 0.3255 0.3121 0.0878 1.0
H H20 2 0.3278 0.0605 0.9792 1.0
H H21 2 0.3372 0.6910 0.0138 1.0
H H22 2 0.3671 0.9244 0.1828 1.0
H H23 2 0.3678 0.3533 0.6260 1.0
H H24 2 0.3878 0.4883 0.5083 1.0
H H25 2 0.3999 0.8216 0.5053 1.0
H H26 2 0.4489 0.8697 0.8322 1.0
H H27 2 0.4685 0.7990 0.1356 1.0
H H28 2 0.4728 0.0883 0.1548 1.0
H H29 2 0.4763 0.6841 0.8278 1.0
H H30 2 0.4772 0.0146 0.7461 1.0
H H31 2 0.4998 0.2107 0.6146 1.0
C C32 2 0.0010 0.6147 0.3225 1.0
C C33 2 0.0016 0.8295 0.5903 1.0
C C34 2 0.0042 0.6951 0.2705 1.0
C C35 2 0.0174 0.9004 0.5175 1.0
C C36 2 0.0713 0.6807 0.9077 1.0
C C37 2 0.0951 0.8292 0.0099 1.0
C C38 2 0.0998 0.4050 0.0972 1.0
C C39 2 0.1098 0.0727 0.7583 1.0
C C40 2 0.1469 0.8965 0.4897 1.0
C C41 2 0.1560 0.7521 0.9838 1.0
C C42 2 0.1674 0.5599 0.8283 1.0
C C43 2 0.1723 0.1277 0.8593 1.0
C C44 2 0.1750 0.8937 0.0846 1.0
C C45 2 0.2088 0.8228 0.5469 1.0
C C46 2 0.2255 0.1275 0.4304 1.0
C C47 2 0.2371 0.5098 0.7451 1.0
C C48 2 0.2441 0.4202 0.1403 1.0
C C49 2 0.2663 0.4240 0.7486 1.0
C C50 2 0.2697 0.1232 0.3105 1.0
C C51 2 0.2863 0.1145 0.9695 1.0
C C52 2 0.2953 0.7420 0.0313 1.0
C C53 2 0.3109 0.1603 0.5431 1.0
C C54 2 0.3124 0.4924 0.1987 1.0
C C55 2 0.3143 0.8815 0.1321 1.0
C C56 2 0.3351 0.4067 0.6462 1.0
C C57 2 0.3409 0.7887 0.5445 1.0
C C58 2 0.3460 0.4812 0.5813 1.0
C C59 2 0.3744 0.8068 0.1049 1.0
C C60 2 0.3987 0.1524 0.3009 1.0
C C61 2 0.4412 0.1895 0.5371 1.0
C C62 2 0.4449 0.1468 0.1686 1.0
C C63 2 0.4525 0.4768 0.2163 1.0
C C64 2 0.4680 0.3966 0.1687 1.0
C C65 2 0.4837 0.1869 0.4161 1.0
N N66 2 0.0498 0.3376 0.0328 1.0
N N67 2 0.1011 0.2029 0.8393 1.0
N N68 2 0.1186 0.7820 0.6087 1.0
N N69 2 0.1404 0.6396 0.8111 1.0
N N70 2 0.2854 0.5437 0.6407 1.0
N N71 2 0.3343 0.1724 0.0556 1.0
N N72 2 0.3418 0.3626 0.1228 1.0
N N73 2 0.3822 0.7153 0.5935 1.0
]
|
[0.275,0.24,0.339,0.296,0.239,0.237,0.237,0.404,0.404,0.162,0.178,0.202,0.212,0.253,0.215,0.239,0.283,0.341,0.345,0.303,1.0,0.987,0.641,0.631,0.381,0.346,0.344,0.338,0.337,0.291,0.281,0.277,0.256,0.252,0.251,0.208,0.191,0.188,0.181,0.18]
|
COD
|
2221935
|
C14H11Cl2N3O4Pt
|
data_[H44Pt4C56N12Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
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 [6.1030]
_cell_length_b [27.9880]
_cell_length_c [9.8230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11PtC14N3(ClO2)2]
_chemical_formula_sum '[H44 Pt4 C56 N12 Cl8 O16]'
_cell_volume [1677.5783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0255 0.0468 0.6419 1.0
H H1 4 0.0535 0.1337 0.2961 1.0
H H2 4 0.0735 0.0509 0.0695 1.0
H H3 4 0.1108 0.2257 0.8428 1.0
H H4 4 0.1841 0.5176 0.6832 1.0
H H5 4 0.1863 0.7159 0.8043 1.0
H H6 4 0.2320 0.1980 0.3923 1.0
H H7 4 0.3007 0.1198 0.6201 1.0
H H8 4 0.3405 0.0064 0.5813 1.0
H H9 4 0.3723 0.1734 0.6331 1.0
H H10 4 0.4226 0.1376 0.7525 1.0
Pt Pt11 4 0.3258 0.6192 0.4172 1.0
C C12 4 0.0064 0.1645 0.2751 1.0
C C13 4 0.0093 0.5392 0.3593 1.0
C C14 4 0.0415 0.2478 0.3040 1.0
C C15 4 0.0567 0.5018 0.7081 1.0
C C16 4 0.0675 0.0192 0.6878 1.0
C C17 4 0.1128 0.2028 0.3335 1.0
C C18 4 0.1349 0.7464 0.7842 1.0
C C19 4 0.2346 0.7148 0.3422 1.0
C C20 4 0.2552 0.5048 0.1519 1.0
C C21 4 0.3152 0.5457 0.2219 1.0
C C22 4 0.3825 0.6297 0.9037 1.0
C C23 4 0.4113 0.1411 0.6554 1.0
C C24 4 0.4207 0.7169 0.4436 1.0
C C25 4 0.4840 0.0741 0.3081 1.0
N N26 4 0.1624 0.6704 0.3106 1.0
N N27 4 0.1899 0.5622 0.3235 1.0
N N28 4 0.2190 0.6214 0.9515 1.0
Cl Cl29 4 0.0725 0.6274 0.5848 1.0
Cl Cl30 4 0.4742 0.0656 0.9536 1.0
O O31 4 0.3574 0.0626 0.3949 1.0
O O32 4 0.4557 0.1126 0.2338 1.0
O O33 4 0.4862 0.6758 0.4934 1.0
O O34 4 0.4983 0.2458 0.5228 1.0
]
|
[0.176,0.355,0.263,0.77,0.406,0.549,0.864,0.538,0.957,0.652,0.192,0.448,0.461,0.904,0.553,0.383,0.312,0.543,0.333,0.766,1.0,0.629,0.561,0.504,0.478,0.476,0.473,0.461,0.452,0.371,0.36,0.341,0.293,0.284,0.278,0.272,0.265,0.264,0.263,0.263]
|
COD
|
2211326
|
C13H15ClN2O3
|
data_[H60C52N8Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2025]
_cell_length_b [19.3625]
_cell_length_c [10.7262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C13N2ClO3]
_chemical_formula_sum '[H60 C52 N8 Cl4 O12]'
_cell_volume [1400.1873]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0019 0.0163 0.3783 1.0
H H1 4 0.0633 0.6494 0.8447 1.0
H H2 4 0.0927 0.0885 0.8684 1.0
H H3 4 0.1279 0.1995 0.9493 1.0
H H4 4 0.1741 0.0259 0.3222 1.0
H H5 4 0.2283 0.7169 0.0313 1.0
H H6 4 0.2494 0.6527 0.8013 1.0
H H7 4 0.2536 0.2450 0.7451 1.0
H H8 4 0.2610 0.6128 0.9311 1.0
H H9 4 0.2815 0.2163 0.6162 1.0
H H10 4 0.3198 0.5554 0.5478 1.0
H H11 4 0.4152 0.7202 0.9875 1.0
H H12 4 0.4670 0.2379 0.7390 1.0
H H13 4 0.4728 0.0230 0.2194 1.0
H H14 4 0.4965 0.6341 0.2014 1.0
C C15 4 0.0096 0.1142 0.3068 1.0
C C16 4 0.1049 0.0477 0.3747 1.0
C C17 4 0.1223 0.6062 0.3332 1.0
C C18 4 0.1750 0.0974 0.9555 1.0
C C19 4 0.1962 0.1639 0.0046 1.0
C C20 4 0.2054 0.6521 0.8760 1.0
C C21 4 0.2196 0.6639 0.4219 1.0
C C22 4 0.2717 0.7167 0.9553 1.0
C C23 4 0.2769 0.0441 0.0368 1.0
C C24 4 0.3167 0.1792 0.1340 1.0
C C25 4 0.3310 0.2484 0.6885 1.0
C C26 4 0.4014 0.0584 0.1649 1.0
C C27 4 0.4195 0.1252 0.2119 1.0
N N28 4 0.1435 0.5417 0.3734 1.0
N N29 4 0.2578 0.5249 0.4939 1.0
Cl Cl30 4 0.2732 0.0621 0.5374 1.0
O O31 4 0.0416 0.1684 0.3661 1.0
O O32 4 0.1826 0.7258 0.3665 1.0
O O33 4 0.3236 0.6550 0.5379 1.0
]
|
[0.29,0.308,0.336,0.101,0.203,0.375,0.141,0.742,0.289,0.279,0.392,0.407,0.641,0.607,0.323,0.476,0.294,0.597,0.85,0.294,1.0,0.207,0.181,0.108,0.092,0.079,0.074,0.06,0.054,0.053,0.05,0.047,0.046,0.045,0.045,0.042,0.041,0.039,0.036,0.036]
|
COD
|
2227709
|
C8H12N8O7Zn
|
data_[Zn8H96C64N64O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2742]
_cell_length_b [8.0142]
_cell_length_c [28.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH12C8N8O7]
_chemical_formula_sum '[Zn8 H96 C64 N64 O56]'
_cell_volume [2985.3106]
_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 0.0015 0.1651 0.8832 1.0
H H1 8 0.0335 0.4831 0.1413 1.0
H H2 8 0.0376 0.2805 0.9808 1.0
H H3 8 0.0670 0.0150 0.7066 1.0
H H4 8 0.1024 0.3084 0.2033 1.0
H H5 8 0.1240 0.0480 0.7560 1.0
H H6 8 0.1488 0.4366 0.0359 1.0
H H7 8 0.1530 0.1400 0.5780 1.0
H H8 8 0.1645 0.3170 0.8499 1.0
H H9 8 0.1657 0.2890 0.5994 1.0
H H10 8 0.1661 0.4271 0.2766 1.0
H H11 8 0.2154 0.0662 0.4888 1.0
H H12 8 0.2393 0.9200 0.6356 1.0
C C13 8 0.0607 0.4717 0.6710 1.0
C C14 8 0.0931 0.3333 0.9717 1.0
C C15 8 0.1010 0.4234 0.2075 1.0
C C16 8 0.1016 0.2461 0.7204 1.0
C C17 8 0.1396 0.4961 0.2510 1.0
C C18 8 0.1584 0.4258 0.0048 1.0
C C19 8 0.1878 0.3944 0.9145 1.0
C C20 8 0.2392 0.4979 0.4896 1.0
N N21 8 0.0153 0.1465 0.0861 1.0
N N22 8 0.0592 0.3053 0.6766 1.0
N N23 8 0.1061 0.3157 0.9264 1.0
N N24 8 0.1073 0.0800 0.7265 1.0
N N25 8 0.1407 0.3410 0.7582 1.0
N N26 8 0.1713 0.0491 0.3504 1.0
N N27 8 0.2028 0.3839 0.8698 1.0
N N28 8 0.2451 0.9882 0.5546 1.0
O O29 8 0.0176 0.2922 0.0755 1.0
O O30 8 0.0313 0.0402 0.4411 1.0
O O31 8 0.0603 0.0918 0.1267 1.0
O O32 8 0.1015 0.0596 0.8373 1.0
O O33 8 0.1215 0.2246 0.5847 1.0
O O34 8 0.1923 0.1460 0.3210 1.0
O O35 8 0.2197 0.0469 0.3911 1.0
]
|
[0.596,0.593,0.304,0.306,0.515,0.961,0.604,0.701,0.412,0.832,0.531,0.65,0.291,0.425,0.619,0.151,0.839,0.941,0.508,0.643,1.0,0.905,0.562,0.45,0.4,0.337,0.329,0.327,0.316,0.299,0.291,0.289,0.283,0.275,0.267,0.267,0.264,0.251,0.251,0.249]
|
COD
|
2205740
|
C12H38CuO14S8
|
data_[Cu1H38C12S8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2271]
_cell_length_b [9.4663]
_cell_length_c [9.5945]
_cell_angle_alpha [97.5590]
_cell_angle_beta [90.4150]
_cell_angle_gamma [90.2380]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH38C12(S4O7)2]
_chemical_formula_sum '[Cu1 H38 C12 S8 O14]'
_cell_volume [740.6989]
_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
[
Cu Cu0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0238 0.2044 0.3845 1.0
H H2 2 0.0387 0.3509 0.4881 1.0
H H3 2 0.0399 0.5067 0.7196 1.0
H H4 2 0.0546 0.6531 0.8235 1.0
H H5 2 0.0662 0.7783 0.4670 1.0
H H6 2 0.1550 0.9490 0.9820 1.0
H H7 2 0.1944 0.0424 0.5093 1.0
H H8 2 0.1984 0.5391 0.8164 1.0
H H9 2 0.2148 0.3500 0.0107 1.0
H H10 2 0.2301 0.5114 0.0844 1.0
H H11 2 0.2327 0.0074 0.6648 1.0
H H12 2 0.3559 0.1332 0.1045 1.0
H H13 2 0.3687 0.9820 0.5459 1.0
H H14 2 0.3858 0.4316 0.0134 1.0
H H15 2 0.4210 0.8820 0.2842 1.0
H H16 2 0.4431 0.1430 0.8349 1.0
H H17 2 0.4477 0.7262 0.2006 1.0
H H18 2 0.4681 0.1455 0.2425 1.0
H H19 2 0.4725 0.7862 0.8925 1.0
C C20 2 0.0335 0.7290 0.5461 1.0
C C21 2 0.1149 0.5813 0.7616 1.0
C C22 2 0.2786 0.0432 0.5821 1.0
C C23 2 0.2861 0.4197 0.0660 1.0
C C24 2 0.4329 0.1941 0.1635 1.0
C C25 2 0.4981 0.1850 0.7598 1.0
S S26 2 0.0596 0.8615 0.1380 1.0
S S27 2 0.2094 0.6636 0.6256 1.0
S S28 2 0.3363 0.3580 0.2291 1.0
S S29 2 0.3517 0.2218 0.6304 1.0
O O30 2 0.0821 0.7175 0.1669 1.0
O O31 2 0.1061 0.1147 0.9145 1.0
O O32 2 0.1063 0.9707 0.2509 1.0
O O33 2 0.1768 0.8756 0.0107 1.0
O O34 2 0.2647 0.5383 0.5176 1.0
O O35 2 0.4500 0.2569 0.5056 1.0
O O36 2 0.4761 0.4577 0.2887 1.0
]
|
[0.628,0.424,0.252,0.846,0.368,0.773,0.897,0.768,0.335,0.568,0.535,0.499,0.343,0.899,0.446,0.777,0.71,0.857,0.708,0.547,1.0,0.982,0.926,0.873,0.839,0.821,0.817,0.808,0.79,0.788,0.765,0.746,0.74,0.736,0.73,0.721,0.716,0.695,0.69,0.685]
|
COD
|
1560983
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0280]
_cell_length_b [8.7780]
_cell_length_c [9.0090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1030.2673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.2768 0.1897 1.0
P P1 8 0.1640 0.2358 0.5503 1.0
P P2 4 0.0000 0.3137 0.7538 1.0
P P3 4 0.1751 0.0000 0.0000 1.0
P P4 4 0.2042 0.5000 0.0000 1.0
O O5 8 0.0922 0.2190 0.6851 1.0
O O6 8 0.1119 0.2210 0.4082 1.0
O O7 8 0.1208 0.0821 0.1164 1.0
O O8 8 0.1512 0.4088 0.1140 1.0
O O9 8 0.2179 0.3920 0.5861 1.0
O O10 8 0.2466 0.1150 0.5841 1.0
O O11 4 0.0000 0.2895 0.9114 1.0
O O12 4 0.0000 0.4653 0.6879 1.0
]
|
[0.267,0.34,0.474,0.648,0.696,0.9,0.627,0.258,0.315,0.258,0.41,0.377,0.671,0.41,0.673,0.665,0.659,0.961,0.442,0.442,1.0,0.552,0.318,0.308,0.297,0.282,0.266,0.251,0.251,0.243,0.239,0.238,0.237,0.235,0.216,0.21,0.207,0.205,0.194,0.188]
|
COD
|
2239888
|
C13H13N3O3
|
data_[H26C26N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9339]
_cell_length_b [8.1994]
_cell_length_c [10.4520]
_cell_angle_alpha [68.8770]
_cell_angle_beta [75.0370]
_cell_angle_gamma [76.1820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C13(NO)3]
_chemical_formula_sum '[H26 C26 N6 O6]'
_cell_volume [604.6732]
_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 0.0818 0.1602 0.2116 1.0
H H1 2 0.1170 0.5778 0.4744 1.0
H H2 2 0.1465 0.8508 0.5215 1.0
H H3 2 0.1582 0.9856 0.7137 1.0
H H4 2 0.1802 0.3813 0.7739 1.0
H H5 2 0.2200 0.4604 0.9704 1.0
H H6 2 0.2622 0.6542 0.9039 1.0
H H7 2 0.2948 0.9563 0.4180 1.0
H H8 2 0.3339 0.8140 0.5591 1.0
H H9 2 0.3369 0.0544 0.0781 1.0
H H10 2 0.3478 0.5214 0.0299 1.0
H H11 2 0.3490 0.8100 0.0154 1.0
H H12 2 0.3982 0.1133 0.6810 1.0
C C13 2 0.0536 0.1773 0.8032 1.0
C C14 2 0.0566 0.0277 0.7683 1.0
C C15 2 0.0871 0.0600 0.1876 1.0
C C16 2 0.1027 0.7634 0.1144 1.0
C C17 2 0.2027 0.2721 0.7592 1.0
C C18 2 0.2328 0.5873 0.4277 1.0
C C19 2 0.2392 0.9970 0.1072 1.0
C C20 2 0.2438 0.5580 0.9894 1.0
C C21 2 0.2469 0.8506 0.0702 1.0
C C22 2 0.2711 0.8439 0.4845 1.0
C C23 2 0.3460 0.4809 0.3545 1.0
C C24 2 0.3701 0.2204 0.6996 1.0
C C25 2 0.4934 0.6726 0.3362 1.0
N N26 2 0.3026 0.3303 0.3420 1.0
N N27 2 0.3292 0.7076 0.4156 1.0
N N28 2 0.4941 0.4669 0.7021 1.0
O O29 2 0.0969 0.6148 0.0846 1.0
O O30 2 0.1531 0.2922 0.3961 1.0
O O31 2 0.4178 0.2400 0.2786 1.0
]
|
[0.299,0.299,0.299,0.299,0.313,0.313,0.615,0.615,0.301,0.18,0.18,0.18,0.301,0.301,0.18,0.299,0.375,0.375,0.592,0.592,1.0,0.975,0.966,0.912,0.599,0.587,0.296,0.287,0.244,0.239,0.234,0.232,0.221,0.216,0.214,0.188,0.092,0.089,0.088,0.088]
|
COD
|
2011018
|
C9H22BP
|
data_[B4P4H88C36]
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
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.5200]
_cell_length_b [6.9440]
_cell_length_c [12.9190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BPH22C9]
_chemical_formula_sum '[B4 P4 H88 C36]'
_cell_volume [1123.1634]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.2184 0.5311 0.0452 1.0
P P1 4 0.1818 0.8205 0.5538 1.0
H H2 4 0.0034 0.1994 0.0587 1.0
H H3 4 0.0193 0.1255 0.5988 1.0
H H4 4 0.0396 0.2187 0.8870 1.0
H H5 4 0.0415 0.5405 0.6583 1.0
H H6 4 0.0552 0.5107 0.4367 1.0
H H7 4 0.0556 0.8695 0.7343 1.0
H H8 4 0.0573 0.1654 0.4865 1.0
H H9 4 0.0602 0.8943 0.0073 1.0
H H10 4 0.0645 0.8894 0.3577 1.0
H H11 4 0.1027 0.5674 0.3301 1.0
H H12 4 0.1126 0.4528 0.7446 1.0
H H13 4 0.1232 0.7861 0.8245 1.0
H H14 4 0.1428 0.4238 0.6292 1.0
H H15 4 0.1473 0.4871 0.0524 1.0
H H16 4 0.1659 0.2697 0.2146 1.0
H H17 4 0.1663 0.9577 0.7600 1.0
H H18 4 0.1751 0.0679 0.1639 1.0
H H19 4 0.2059 0.0959 0.2793 1.0
H H20 4 0.2258 0.5961 0.9803 1.0
H H21 4 0.2323 0.5227 0.4814 1.0
H H22 4 0.2326 0.6237 0.0993 1.0
H H23 4 0.2437 0.1863 0.9030 1.0
C C24 4 0.0118 0.0858 0.5285 1.0
C C25 4 0.0348 0.7984 0.4055 1.0
C C26 4 0.0429 0.8750 0.5168 1.0
C C27 4 0.0949 0.6088 0.4010 1.0
C C28 4 0.1148 0.5119 0.6793 1.0
C C29 4 0.1281 0.8404 0.7585 1.0
C C30 4 0.1789 0.7010 0.6818 1.0
C C31 4 0.2044 0.6412 0.4524 1.0
C C32 4 0.2054 0.1561 0.2137 1.0
]
|
[0.109,0.295,0.296,0.152,0.466,0.281,0.375,0.608,0.633,0.276,0.555,0.348,0.42,0.242,0.932,0.307,0.324,0.981,0.306,0.614,1.0,0.844,0.722,0.656,0.656,0.572,0.539,0.5,0.483,0.478,0.461,0.461,0.433,0.428,0.422,0.417,0.417,0.417,0.406,0.406]
|
COD
|
2216286
|
C23H25ClMnN5O4
|
data_[Mn4H100C92N20Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7182]
_cell_length_b [15.5030]
_cell_length_c [14.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH25C23N5ClO4]
_chemical_formula_sum '[Mn4 H100 C92 N20 Cl4 O16]'
_cell_volume [2508.3582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2943 0.0235 0.6233 1.0
H H1 4 0.0082 0.5407 0.6721 1.0
H H2 4 0.0173 0.0660 0.3259 1.0
H H3 4 0.0228 0.6973 0.8617 1.0
H H4 4 0.0346 0.7359 0.2159 1.0
H H5 4 0.0764 0.0419 0.1500 1.0
H H6 4 0.1017 0.2399 0.9174 1.0
H H7 4 0.1311 0.5497 0.6432 1.0
H H8 4 0.1370 0.6725 0.4608 1.0
H H9 4 0.1476 0.6260 0.0981 1.0
H H10 4 0.1688 0.6142 0.3778 1.0
H H11 4 0.2072 0.5871 0.4864 1.0
H H12 4 0.2162 0.1859 0.1729 1.0
H H13 4 0.2234 0.6360 0.1841 1.0
H H14 4 0.2386 0.1325 0.0830 1.0
H H15 4 0.2556 0.1493 0.9113 1.0
H H16 4 0.2769 0.5853 0.7769 1.0
H H17 4 0.2995 0.2220 0.1061 1.0
H H18 4 0.3472 0.7165 0.5803 1.0
H H19 4 0.3560 0.1767 0.3243 1.0
H H20 4 0.3563 0.5737 0.9376 1.0
H H21 4 0.3899 0.7403 0.3622 1.0
H H22 4 0.4090 0.6327 0.5529 1.0
H H23 4 0.4309 0.0596 0.0894 1.0
H H24 4 0.4456 0.7229 0.5177 1.0
H H25 4 0.4887 0.6077 0.0841 1.0
C C26 4 0.0266 0.2269 0.7800 1.0
C C27 4 0.0334 0.1872 0.6927 1.0
C C28 4 0.0836 0.5150 0.6775 1.0
C C29 4 0.0855 0.0923 0.5156 1.0
C C30 4 0.0869 0.0375 0.3471 1.0
C C31 4 0.1080 0.2124 0.8596 1.0
C C32 4 0.1261 0.1318 0.6878 1.0
C C33 4 0.1376 0.0425 0.4426 1.0
C C34 4 0.1382 0.5096 0.7818 1.0
C C35 4 0.1947 0.6350 0.4424 1.0
C C36 4 0.1998 0.1578 0.8564 1.0
C C37 4 0.2085 0.1156 0.7712 1.0
C C38 4 0.2401 0.5520 0.8179 1.0
C C39 4 0.2729 0.1707 0.1338 1.0
C C40 4 0.2873 0.5450 0.9147 1.0
C C41 4 0.3201 0.7117 0.3616 1.0
C C42 4 0.3745 0.1261 0.1963 1.0
C C43 4 0.3800 0.0274 0.8262 1.0
C C44 4 0.3818 0.6888 0.5310 1.0
C C45 4 0.4012 0.1395 0.2944 1.0
C C46 4 0.4455 0.0706 0.1556 1.0
C C47 4 0.4618 0.5318 0.2858 1.0
C C48 4 0.4952 0.0981 0.3494 1.0
N N49 4 0.1508 0.0887 0.6048 1.0
N N50 4 0.2379 0.0016 0.4774 1.0
N N51 4 0.2958 0.0578 0.7554 1.0
N N52 4 0.2985 0.6807 0.4457 1.0
N N53 4 0.4375 0.5452 0.1902 1.0
Cl Cl54 4 0.4263 0.1348 0.5797 1.0
O O55 4 0.0071 0.6313 0.0078 1.0
O O56 4 0.2130 0.6090 0.1296 1.0
O O57 4 0.2566 0.7053 0.2859 1.0
O O58 4 0.3918 0.0425 0.9130 1.0
]
|
[0.258,0.315,0.142,0.395,0.245,0.095,0.119,0.377,0.473,0.189,0.199,0.587,0.278,0.255,0.439,0.244,0.569,0.375,0.184,0.17,1.0,0.572,0.382,0.212,0.2,0.198,0.188,0.151,0.148,0.134,0.13,0.125,0.123,0.118,0.118,0.115,0.111,0.103,0.1,0.098]
|
COD
|
2224745
|
C18H19NO
|
data_[H152C144N8O8]
loop_
_atom_type_symbol
_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 [12.7510]
_cell_length_b [17.7800]
_cell_length_c [17.5160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C18NO]
_chemical_formula_sum '[H152 C144 N8 O8]'
_cell_volume [2931.2654]
_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 0.0234 0.0511 0.0623 1.0
H H1 4 0.0341 0.6886 0.7733 1.0
H H2 4 0.0399 0.6837 0.4350 1.0
H H3 4 0.0442 0.6038 0.1825 1.0
H H4 4 0.0510 0.6906 0.9417 1.0
H H5 4 0.0534 0.5754 0.6050 1.0
H H6 4 0.0676 0.1713 0.2569 1.0
H H7 4 0.0823 0.7230 0.1210 1.0
H H8 4 0.0894 0.6983 0.3359 1.0
H H9 4 0.0927 0.0775 0.5729 1.0
H H10 4 0.1175 0.0196 0.7359 1.0
H H11 4 0.1204 0.2164 0.8218 1.0
H H12 4 0.1613 0.5164 0.0177 1.0
H H13 4 0.1750 0.0405 0.9382 1.0
H H14 4 0.1753 0.7483 0.2363 1.0
H H15 4 0.2024 0.0097 0.4553 1.0
H H16 4 0.2108 0.1442 0.0821 1.0
H H17 4 0.2400 0.7485 0.1856 1.0
H H18 4 0.2421 0.6139 0.7734 1.0
H H19 4 0.2549 0.1977 0.2414 1.0
H H20 4 0.2570 0.5716 0.4499 1.0
H H21 4 0.2980 0.0721 0.9468 1.0
H H22 4 0.3195 0.1061 0.8399 1.0
H H23 4 0.3213 0.5040 0.0748 1.0
H H24 4 0.3251 0.2367 0.0493 1.0
H H25 4 0.3305 0.5745 0.6061 1.0
H H26 4 0.3352 0.1391 0.5139 1.0
H H27 4 0.3354 0.6579 0.0967 1.0
H H28 4 0.3374 0.6325 0.9678 1.0
H H29 4 0.3708 0.1007 0.3564 1.0
H H30 4 0.4008 0.5259 0.8991 1.0
H H31 4 0.4017 0.5384 0.4903 1.0
H H32 4 0.4225 0.7283 0.6844 1.0
H H33 4 0.4235 0.6544 0.2768 1.0
H H34 4 0.4265 0.7208 0.9266 1.0
H H35 4 0.4402 0.1190 0.7685 1.0
H H36 4 0.4482 0.0236 0.2143 1.0
H H37 4 0.4865 0.1654 0.9857 1.0
C C38 4 0.0099 0.2086 0.2026 1.0
C C39 4 0.0391 0.2077 0.1309 1.0
C C40 4 0.0460 0.2089 0.6142 1.0
C C41 4 0.0488 0.2140 0.7469 1.0
C C42 4 0.0990 0.0357 0.1298 1.0
C C43 4 0.1170 0.5401 0.6554 1.0
C C44 4 0.1332 0.1891 0.5894 1.0
C C45 4 0.1349 0.5892 0.2121 1.0
C C46 4 0.1393 0.1147 0.5682 1.0
C C47 4 0.1763 0.7230 0.1884 1.0
C C48 4 0.1788 0.5153 0.2441 1.0
C C49 4 0.1790 0.1705 0.1776 1.0
C C50 4 0.1941 0.0885 0.2052 1.0
C C51 4 0.2029 0.2448 0.5823 1.0
C C52 4 0.2149 0.0960 0.5399 1.0
C C53 4 0.2260 0.0136 0.5201 1.0
C C54 4 0.2266 0.6413 0.2244 1.0
C C55 4 0.2301 0.5632 0.7563 1.0
C C56 4 0.2772 0.0417 0.9812 1.0
C C57 4 0.2785 0.2261 0.5541 1.0
C C58 4 0.2846 0.1517 0.5329 1.0
C C59 4 0.3072 0.0654 0.3060 1.0
C C60 4 0.3144 0.0065 0.7884 1.0
C C61 4 0.3252 0.5105 0.8316 1.0
C C62 4 0.3334 0.5365 0.4982 1.0
C C63 4 0.3622 0.6195 0.2686 1.0
C C64 4 0.3711 0.6933 0.0802 1.0
C C65 4 0.3723 0.6781 0.0029 1.0
C C66 4 0.4029 0.5544 0.6070 1.0
C C67 4 0.4061 0.5456 0.3006 1.0
C C68 4 0.4233 0.7385 0.6327 1.0
C C69 4 0.4257 0.7310 0.9783 1.0
C C70 4 0.4479 0.0230 0.1582 1.0
C C71 4 0.4751 0.1108 0.8377 1.0
C C72 4 0.4766 0.6856 0.6081 1.0
C C73 4 0.4778 0.7008 0.5308 1.0
N N74 4 0.2002 0.1817 0.1075 1.0
N N75 4 0.3600 0.0796 0.8249 1.0
O O76 4 0.1019 0.1740 0.7093 1.0
O O77 4 0.3443 0.0724 0.0794 1.0
]
|
[0.271,0.135,0.158,0.208,0.177,0.293,0.306,0.19,0.19,0.37,0.264,0.225,0.298,0.321,0.306,0.258,0.183,0.152,0.385,0.155,1.0,0.772,0.341,0.308,0.263,0.224,0.223,0.176,0.173,0.172,0.171,0.169,0.165,0.16,0.152,0.146,0.119,0.116,0.113,0.104]
|
COD
|
2224214
|
C26H24N4O2
|
data_[H48C52N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3550]
_cell_length_b [11.1609]
_cell_length_c [14.9700]
_cell_angle_alpha [68.5360]
_cell_angle_beta [76.6540]
_cell_angle_gamma [76.1820]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C13N2O]
_chemical_formula_sum '[H48 C52 N8 O4]'
_cell_volume [1096.4640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0328 0.3967 0.4792 1.0
H H1 2 0.0539 0.3911 0.8763 1.0
H H2 2 0.0869 0.7792 0.1111 1.0
H H3 2 0.0940 0.0175 0.9002 1.0
H H4 2 0.1073 0.0611 0.5388 1.0
H H5 2 0.1251 0.1385 0.0919 1.0
H H6 2 0.1463 0.6283 0.7445 1.0
H H7 2 0.1605 0.5047 0.3025 1.0
H H8 2 0.1668 0.3313 0.0955 1.0
H H9 2 0.1729 0.9664 0.6370 1.0
H H10 2 0.1853 0.9471 0.2202 1.0
H H11 2 0.2340 0.6906 0.9523 1.0
H H12 2 0.2408 0.6650 0.4204 1.0
H H13 2 0.2609 0.2944 0.6510 1.0
H H14 2 0.2862 0.9553 0.3506 1.0
H H15 2 0.3171 0.1517 0.3588 1.0
H H16 2 0.3194 0.9921 0.5404 1.0
H H17 2 0.3506 0.7719 0.8569 1.0
H H18 2 0.4017 0.3941 0.6161 1.0
H H19 2 0.4120 0.9845 0.9017 1.0
H H20 2 0.4128 0.6988 0.6426 1.0
H H21 2 0.4452 0.6978 0.9505 1.0
H H22 2 0.4470 0.8489 0.1069 1.0
H H23 2 0.4613 0.2506 0.6833 1.0
C C24 2 0.0273 0.6111 0.6414 1.0
C C25 2 0.0429 0.2075 0.8888 1.0
C C26 2 0.0580 0.6218 0.5457 1.0
C C27 2 0.1263 0.3089 0.8816 1.0
C C28 2 0.1506 0.0859 0.8960 1.0
C C29 2 0.1635 0.6378 0.6789 1.0
C C30 2 0.1653 0.1410 0.1456 1.0
C C31 2 0.1881 0.2558 0.1483 1.0
C C32 2 0.2010 0.0263 0.2221 1.0
C C33 2 0.2095 0.0306 0.5759 1.0
C C34 2 0.2214 0.6596 0.4853 1.0
C C35 2 0.2423 0.2628 0.2279 1.0
C C36 2 0.2592 0.0319 0.2996 1.0
C C37 2 0.2609 0.3874 0.2346 1.0
C C38 2 0.2792 0.1492 0.3045 1.0
C C39 2 0.3171 0.2881 0.8821 1.0
C C40 2 0.3236 0.6783 0.6179 1.0
C C41 2 0.3394 0.0666 0.8970 1.0
C C42 2 0.3560 0.6895 0.5206 1.0
C C43 2 0.3572 0.6948 0.9132 1.0
C C44 2 0.3918 0.3043 0.6314 1.0
C C45 2 0.4103 0.4552 0.1810 1.0
C C46 2 0.4216 0.5779 0.8823 1.0
C C47 2 0.4239 0.1658 0.8911 1.0
C C48 2 0.4246 0.5767 0.1894 1.0
C C49 2 0.4706 0.2642 0.5452 1.0
N N50 2 0.1377 0.4355 0.2977 1.0
N N51 2 0.3137 0.4899 0.9109 1.0
N N52 2 0.4091 0.1833 0.5239 1.0
N N53 2 0.4091 0.3929 0.8701 1.0
O O54 2 0.2526 0.1375 0.5927 1.0
O O55 2 0.3193 0.6395 0.2404 1.0
]
|
[0.237,0.278,0.275,0.257,0.351,0.2,0.182,0.215,0.315,0.237,0.324,0.361,0.288,0.199,0.326,0.218,0.28,0.204,0.29,0.238,1.0,0.3,0.286,0.202,0.197,0.196,0.157,0.156,0.141,0.138,0.127,0.115,0.109,0.107,0.107,0.105,0.104,0.102,0.094,0.092]
|
COD
|
2022332
|
C32H31Fe2O2PS
|
data_[Fe8P4H124C128S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4923]
_cell_length_b [12.0133]
_cell_length_c [31.7580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Fe2PH31C32SO2]
_chemical_formula_sum '[Fe8 P4 H124 C128 S4 O8]'
_cell_volume [2858.4502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1057 0.1940 0.5803 1.0
Fe Fe1 4 0.1588 0.3191 0.0945 1.0
P P2 4 0.2041 0.4327 0.6402 1.0
H H3 4 0.0046 0.7640 0.5980 1.0
H H4 4 0.0176 0.6249 0.4124 1.0
H H5 4 0.0223 0.2044 0.1610 1.0
H H6 4 0.0232 0.0271 0.9347 1.0
H H7 4 0.0243 0.1782 0.3306 1.0
H H8 4 0.0317 0.7350 0.8211 1.0
H H9 4 0.0528 0.3004 0.5055 1.0
H H10 4 0.0654 0.8959 0.0661 1.0
H H11 4 0.0720 0.0049 0.6824 1.0
H H12 4 0.0809 0.9683 0.3739 1.0
H H13 4 0.0875 0.5568 0.7904 1.0
H H14 4 0.0889 0.5089 0.9358 1.0
H H15 4 0.0916 0.6854 0.0686 1.0
H H16 4 0.0933 0.0901 0.5043 1.0
H H17 4 0.0938 0.4049 0.2700 1.0
H H18 4 0.1019 0.0379 0.0027 1.0
H H19 4 0.1035 0.5503 0.8406 1.0
H H20 4 0.1078 0.5574 0.4838 1.0
H H21 4 0.1111 0.3644 0.0116 1.0
H H22 4 0.1527 0.0197 0.2224 1.0
H H23 4 0.1541 0.8480 0.9341 1.0
H H24 4 0.1596 0.7261 0.6671 1.0
H H25 4 0.1619 0.8705 0.4419 1.0
H H26 4 0.1666 0.7079 0.2753 1.0
H H27 4 0.1787 0.2814 0.8098 1.0
H H28 4 0.2115 0.1585 0.2721 1.0
H H29 4 0.2117 0.5712 0.7132 1.0
H H30 4 0.2141 0.8269 0.2949 1.0
H H31 4 0.2248 0.8573 0.5494 1.0
H H32 4 0.2427 0.6691 0.8978 1.0
H H33 4 0.2477 0.9758 0.1255 1.0
C C34 4 0.0003 0.7488 0.9756 1.0
C C35 4 0.0012 0.6234 0.1901 1.0
C C36 4 0.0028 0.9548 0.3969 1.0
C C37 4 0.0201 0.5454 0.5050 1.0
C C38 4 0.0214 0.5619 0.8170 1.0
C C39 4 0.0225 0.1309 0.5237 1.0
C C40 4 0.0480 0.9001 0.4350 1.0
C C41 4 0.0635 0.1766 0.6794 1.0
C C42 4 0.0680 0.5391 0.5450 1.0
C C43 4 0.0710 0.4613 0.2497 1.0
C C44 4 0.0754 0.0290 0.2458 1.0
C C45 4 0.0796 0.5855 0.9428 1.0
C C46 4 0.0889 0.1563 0.0987 1.0
C C47 4 0.1027 0.2261 0.7516 1.0
C C48 4 0.1051 0.3969 0.0389 1.0
C C49 4 0.1110 0.1110 0.2754 1.0
C C50 4 0.1110 0.2010 0.1396 1.0
C C51 4 0.1162 0.7753 0.9418 1.0
C C52 4 0.1251 0.7816 0.6045 1.0
C C53 4 0.1327 0.8543 0.0859 1.0
C C54 4 0.1474 0.7363 0.0873 1.0
C C55 4 0.1503 0.5561 0.1857 1.0
C C56 4 0.1658 0.6754 0.9214 1.0
C C57 4 0.1821 0.4863 0.1007 1.0
C C58 4 0.1821 0.1897 0.6417 1.0
C C59 4 0.1858 0.4748 0.2158 1.0
C C60 4 0.2115 0.7603 0.6430 1.0
C C61 4 0.2355 0.8989 0.1192 1.0
C C62 4 0.2367 0.2448 0.7858 1.0
C C63 4 0.2387 0.2923 0.6221 1.0
C C64 4 0.2482 0.8334 0.5774 1.0
C C65 4 0.2487 0.4505 0.0602 1.0
S S66 4 0.0428 0.9741 0.8475 1.0
O O67 4 0.0565 0.7369 0.7443 1.0
O O68 4 0.1817 0.1949 0.7155 1.0
]
|
[0.249,0.264,0.254,0.226,0.188,0.167,0.167,0.587,0.262,0.575,0.376,0.262,0.652,0.268,0.268,0.276,0.282,0.282,0.583,0.582,1.0,0.974,0.843,0.813,0.759,0.751,0.737,0.695,0.657,0.656,0.626,0.615,0.543,0.541,0.528,0.521,0.511,0.499,0.474,0.473]
|
COD
|
2232511
|
C14H9NO2S
|
data_[H36C56S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2645]
_cell_length_b [5.6449]
_cell_length_c [24.0944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C14SNO2]
_chemical_formula_sum '[H36 C56 S4 N4 O8]'
_cell_volume [1100.6933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0202 0.1264 0.6364 1.0
H H1 4 0.1075 0.6644 0.6901 1.0
H H2 4 0.1106 0.6510 0.5030 1.0
H H3 4 0.1211 0.5606 0.2611 1.0
H H4 4 0.1652 0.1987 0.4008 1.0
H H5 4 0.2801 0.1629 0.2026 1.0
H H6 4 0.3553 0.1259 0.9723 1.0
H H7 4 0.3827 0.5930 0.3877 1.0
H H8 4 0.4647 0.2137 0.2870 1.0
C C9 4 0.0016 0.2012 0.6013 1.0
C C10 4 0.1198 0.5929 0.9447 1.0
C C11 4 0.1601 0.7060 0.9969 1.0
C C12 4 0.1827 0.6439 0.7241 1.0
C C13 4 0.1907 0.6917 0.2666 1.0
C C14 4 0.1937 0.1247 0.4359 1.0
C C15 4 0.2755 0.6014 0.0393 1.0
C C16 4 0.2856 0.0523 0.2315 1.0
C C17 4 0.3019 0.7198 0.3176 1.0
C C18 4 0.3073 0.2299 0.4784 1.0
C C19 4 0.3494 0.1165 0.5307 1.0
C C20 4 0.3959 0.0817 0.2821 1.0
C C21 4 0.4072 0.5821 0.8263 1.0
C C22 4 0.4776 0.0478 0.6198 1.0
S S23 4 0.3509 0.7020 0.1075 1.0
N N24 4 0.4640 0.1973 0.5772 1.0
O O25 4 0.0792 0.1205 0.0972 1.0
O O26 4 0.3035 0.5530 0.3584 1.0
]
|
[0.387,0.362,0.377,0.804,0.621,0.215,0.776,0.672,0.133,0.234,0.251,0.493,0.219,0.447,0.502,0.523,0.362,0.343,0.255,0.373,1.0,0.943,0.632,0.287,0.195,0.167,0.16,0.154,0.139,0.138,0.137,0.13,0.126,0.125,0.121,0.115,0.113,0.111,0.101,0.1]
|
COD
|
2016734
|
C7H6N6O2
|
data_[H12C14N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8891]
_cell_length_b [7.9921]
_cell_length_c [8.5877]
_cell_angle_alpha [68.1350]
_cell_angle_beta [74.0490]
_cell_angle_gamma [63.1350]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C7(N3O)2]
_chemical_formula_sum '[H12 C14 N12 O4]'
_cell_volume [444.5483]
_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 0.0230 0.1590 0.3678 1.0
H H1 2 0.1710 0.1540 0.9020 1.0
H H2 2 0.1980 0.3280 0.3815 1.0
H H3 2 0.3290 0.7780 0.4480 1.0
H H4 2 0.3470 0.3220 0.9084 1.0
H H5 2 0.4150 0.9260 0.4100 1.0
C C6 2 0.0181 0.6993 0.6840 1.0
C C7 2 0.0230 0.5976 0.2479 1.0
C C8 2 0.0844 0.3985 0.3252 1.0
C C9 2 0.1323 0.2973 0.8419 1.0
C C10 2 0.1779 0.5945 0.7690 1.0
C C11 2 0.2354 0.3954 0.8505 1.0
C C12 2 0.3602 0.8139 0.6451 1.0
N N13 2 0.1255 0.7019 0.2661 1.0
N N14 2 0.2843 0.6965 0.7731 1.0
N N15 2 0.3182 0.6938 0.9226 1.0
N N16 2 0.3530 0.8558 0.4804 1.0
N N17 2 0.4087 0.8054 0.8824 1.0
N N18 2 0.4392 0.8829 0.7117 1.0
O O19 2 0.0542 0.8808 0.2233 1.0
O O20 2 0.2766 0.6046 0.3275 1.0
]
|
[0.303,0.239,0.329,0.25,0.367,0.258,0.448,0.37,0.371,0.29,0.293,0.295,0.64,0.559,0.159,0.436,0.418,0.544,0.25,0.545,1.0,0.93,0.772,0.74,0.483,0.42,0.341,0.337,0.336,0.306,0.285,0.275,0.235,0.225,0.224,0.219,0.197,0.197,0.193,0.189]
|
COD
|
2243768
|
C25H23N5OS2
|
data_[H46C50S4N10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6269]
_cell_length_b [9.8418]
_cell_length_c [14.9000]
_cell_angle_alpha [90.5880]
_cell_angle_beta [106.1620]
_cell_angle_gamma [101.4410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23C25S2N5O]
_chemical_formula_sum '[H46 C50 S4 N10 O2]'
_cell_volume [1188.0471]
_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 0.0379 0.6306 0.0538 1.0
H H1 2 0.0563 0.8232 0.6063 1.0
H H2 2 0.0687 0.8426 0.4532 1.0
H H3 2 0.0961 0.9634 0.2889 1.0
H H4 2 0.1123 0.3646 0.3552 1.0
H H5 2 0.1340 0.8917 0.8265 0.134
H H6 2 0.1441 0.8997 0.1218 1.0
H H7 2 0.1461 0.8152 0.8156 0.866
H H8 2 0.1515 0.8403 0.0244 1.0
H H9 2 0.2478 0.1901 0.3018 1.0
H H10 2 0.2524 0.5216 0.6207 1.0
H H11 2 0.2637 0.4973 0.9616 1.0
H H12 2 0.2704 0.5352 0.4690 1.0
H H13 2 0.2770 0.3419 0.9751 1.0
H H14 2 0.2938 0.7172 0.8683 0.134
H H15 2 0.3123 0.1208 0.8260 0.134
H H16 2 0.3385 0.9436 0.5898 1.0
H H17 2 0.3398 0.1789 0.5602 1.0
H H18 2 0.3615 0.1067 0.0830 0.866
H H19 2 0.3796 0.7179 0.8873 0.866
H H20 2 0.3970 0.4384 0.9293 1.0
H H21 2 0.4260 0.3800 0.2139 1.0
H H22 2 0.4559 0.2690 0.6500 1.0
H H23 2 0.4709 0.7670 0.6351 1.0
H H24 2 0.4940 0.4610 0.7820 1.0
H H25 2 0.4940 0.7253 0.4435 1.0
C C26 2 0.0024 0.7654 0.4690 1.0
C C27 2 0.0047 0.6737 0.1805 1.0
C C28 2 0.0067 0.2459 0.4397 1.0
C C29 2 0.0541 0.6994 0.2751 1.0
C C30 2 0.0885 0.3395 0.5978 1.0
C C31 2 0.1056 0.6826 0.1127 1.0
C C32 2 0.1073 0.3579 0.4165 1.0
C C33 2 0.1670 0.3755 0.8407 1.0
C C34 2 0.1805 0.8295 0.0913 1.0
C C35 2 0.1904 0.4516 0.5750 1.0
C C36 2 0.2004 0.4601 0.4843 1.0
C C37 2 0.2104 0.9822 0.3131 1.0
C C38 2 0.2490 0.9080 0.8420 0.134
C C39 2 0.2544 0.8657 0.8334 0.866
C C40 2 0.2638 0.4938 0.1672 1.0
C C41 2 0.2869 0.4169 0.9351 1.0
C C42 2 0.2920 0.8764 0.3410 1.0
C C43 2 0.3006 0.1174 0.3213 1.0
C C44 2 0.3390 0.8110 0.8670 0.134
C C45 2 0.3524 0.0400 0.8410 0.134
C C46 2 0.3626 0.8383 0.1311 1.0
C C47 2 0.3854 0.8103 0.8730 0.866
C C48 2 0.4525 0.2159 0.5949 1.0
C C49 2 0.4527 0.9635 0.6143 1.0
C C50 2 0.4615 0.8993 0.3778 1.0
C C51 2 0.4652 0.0876 0.1098 0.866
C C52 2 0.4682 0.1423 0.3583 1.0
C C53 2 0.4879 0.9623 0.1358 1.0
S S54 2 0.0931 0.3668 0.1441 1.0
S S55 2 0.3074 0.0371 0.8192 0.866
S S56 2 0.4560 0.1213 0.1040 0.134
N N57 2 0.0795 0.3337 0.6915 1.0
N N58 2 0.2192 0.3821 0.7648 1.0
N N59 2 0.2565 0.6253 0.1488 1.0
N N60 2 0.4015 0.7247 0.1610 1.0
N N61 2 0.4148 0.4679 0.2035 1.0
O O62 2 0.2084 0.7374 0.3364 1.0
]
|
[0.286,0.277,0.215,0.307,0.284,0.141,0.207,0.174,0.277,0.269,0.32,0.427,0.334,0.416,0.432,0.29,0.216,0.558,0.354,0.156,1.0,0.42,0.389,0.365,0.309,0.28,0.212,0.192,0.177,0.175,0.172,0.163,0.148,0.126,0.123,0.112,0.102,0.101,0.1,0.098]
|
COD
|
2239392
|
C10H10CuN4O6
|
data_[Cu2H20C20N8O12]
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 [5.4014]
_cell_length_b [11.5633]
_cell_length_c [9.6283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10C10(N2O3)2]
_chemical_formula_sum '[Cu2 H20 C20 N8 O12]'
_cell_volume [588.5765]
_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 0.5000 0.0000 0.0000 1.0
H H1 4 0.0140 0.5140 0.3210 1.0
H H2 4 0.0632 0.1503 0.6089 1.0
H H3 4 0.1490 0.6143 0.2920 1.0
H H4 4 0.2313 0.0300 0.4606 1.0
H H5 4 0.4847 0.6071 0.1682 1.0
C C6 4 0.1737 0.1814 0.5564 1.0
C C7 4 0.2754 0.1078 0.4680 1.0
C C8 4 0.3219 0.6653 0.6642 1.0
C C9 4 0.4421 0.1528 0.3920 1.0
C C10 4 0.4961 0.2295 0.9096 1.0
N N11 4 0.2267 0.2062 0.0696 1.0
N N12 4 0.3890 0.1636 0.9946 1.0
O O13 4 0.1555 0.5393 0.3016 1.0
O O14 4 0.2127 0.7189 0.7444 1.0
O O15 4 0.2978 0.5570 0.6356 1.0
]
|
[0.289,0.253,0.186,0.348,0.544,0.454,0.491,0.135,0.422,0.247,0.17,0.617,0.529,0.517,0.569,0.304,0.344,0.587,0.576,0.665,1.0,0.869,0.497,0.433,0.35,0.349,0.322,0.321,0.317,0.299,0.297,0.292,0.29,0.282,0.281,0.273,0.258,0.254,0.24,0.233]
|
COD
|
4121290
|
C32H54Br2Mn3N9O12S2
|
data_[Mn12H216C128S8Br8N36O48]
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
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 [18.4963]
_cell_length_b [11.5794]
_cell_length_c [24.7985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn3H54C32S2Br2(N3O4)3]
_chemical_formula_sum '[Mn12 H216 C128 S8 Br8 N36 O48]'
_cell_volume [5124.1242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.3012 0.0155 0.3337 1.0
Mn Mn1 4 0.3020 0.5224 0.5792 1.0
Mn Mn2 4 0.3068 0.0016 0.2071 1.0
H H3 4 0.0033 0.1119 0.3854 1.0
H H4 4 0.0225 0.2440 0.3763 1.0
H H5 4 0.0225 0.6262 0.2600 1.0
H H6 4 0.0300 0.1278 0.9513 1.0
H H7 4 0.0370 0.5486 0.2104 1.0
H H8 4 0.0375 0.0916 0.0466 1.0
H H9 4 0.0623 0.0362 0.8252 1.0
H H10 4 0.0746 0.0772 0.5826 1.0
H H11 4 0.0761 0.1122 0.7749 1.0
H H12 4 0.0777 0.6711 0.2245 1.0
H H13 4 0.0818 0.0454 0.4883 1.0
H H14 4 0.0856 0.5936 0.8009 1.0
H H15 4 0.0885 0.1510 0.3938 1.0
H H16 4 0.1118 0.7170 0.5258 1.0
H H17 4 0.1134 0.0354 0.2946 1.0
H H18 4 0.1304 0.6627 0.3435 1.0
H H19 4 0.1306 0.5237 0.8550 1.0
H H20 4 0.1360 0.0950 0.1710 1.0
H H21 4 0.1422 0.0950 0.8307 1.0
H H22 4 0.1577 0.6686 0.4842 1.0
H H23 4 0.1595 0.5194 0.2589 1.0
H H24 4 0.1760 0.6170 0.5910 1.0
H H25 4 0.1780 0.6999 0.3012 1.0
H H26 4 0.1850 0.6020 0.7740 1.0
H H27 4 0.1899 0.1847 0.6738 1.0
H H28 4 0.1936 0.7336 0.0288 1.0
H H29 4 0.2149 0.2177 0.0993 1.0
H H30 4 0.2209 0.5276 0.3830 1.0
H H31 4 0.2211 0.2480 0.2652 1.0
H H32 4 0.2306 0.5489 0.0995 1.0
H H33 4 0.2554 0.6551 0.3871 1.0
H H34 4 0.2620 0.7180 0.1950 1.0
H H35 4 0.2688 0.5667 0.3410 1.0
H H36 4 0.2732 0.0148 0.5236 1.0
H H37 4 0.2922 0.2457 0.1444 1.0
H H38 4 0.2966 0.2391 0.7456 1.0
H H39 4 0.3632 0.1032 0.4858 1.0
H H40 4 0.3793 0.7441 0.1477 1.0
H H41 4 0.3811 0.7293 0.8128 1.0
H H42 4 0.4055 0.2259 0.8615 0.47
H H43 4 0.4077 0.2047 0.5244 1.0
H H44 4 0.4081 0.6756 0.2384 1.0
H H45 4 0.4150 0.1030 0.1335 1.0
H H46 4 0.4195 0.0592 0.7047 1.0
H H47 4 0.4300 0.1050 0.3207 1.0
H H48 4 0.4348 0.6670 0.6877 1.0
H H49 4 0.4361 0.6511 0.7879 1.0
H H50 4 0.4377 0.2011 0.4174 0.47
H H51 4 0.4432 0.2077 0.4129 0.53
H H52 4 0.4482 0.0838 0.5211 1.0
H H53 4 0.4632 0.1215 0.6304 1.0
H H54 4 0.4716 0.0642 0.0447 1.0
H H55 4 0.4866 0.0872 0.4167 0.53
H H56 4 0.4871 0.6243 0.3972 1.0
H H57 4 0.4882 0.2211 0.3748 0.47
H H58 4 0.4976 0.0130 0.9005 1.0
H H59 4 0.4982 0.6871 0.1235 0.53
C C60 4 0.0383 0.1892 0.9776 1.0
C C61 4 0.0396 0.1743 0.3983 1.0
C C62 4 0.0428 0.1683 0.0346 1.0
C C63 4 0.0464 0.1995 0.4615 1.0
C C64 4 0.0545 0.2448 0.5727 1.0
C C65 4 0.0598 0.6028 0.2405 1.0
C C66 4 0.0663 0.1392 0.5566 1.0
C C67 4 0.0667 0.1185 0.4988 1.0
C C68 4 0.0991 0.0581 0.8049 1.0
C C69 4 0.1256 0.5374 0.8152 1.0
C C70 4 0.1618 0.6974 0.5220 1.0
C C71 4 0.1649 0.6338 0.3221 1.0
C C72 4 0.2032 0.2317 0.1794 1.0
C C73 4 0.2331 0.5924 0.3615 1.0
C C74 4 0.2387 0.2138 0.4029 1.0
C C75 4 0.2404 0.1489 0.9709 1.0
C C76 4 0.2458 0.1990 0.1374 1.0
C C77 4 0.2494 0.2166 0.2397 1.0
C C78 4 0.2785 0.5137 0.1059 1.0
C C79 4 0.3038 0.0244 0.5607 1.0
C C80 4 0.3212 0.5009 0.1581 1.0
C C81 4 0.3706 0.7397 0.2291 1.0
C C82 4 0.3716 0.6577 0.9399 1.0
C C83 4 0.3733 0.7124 0.5089 1.0
C C84 4 0.3734 0.0763 0.5696 1.0
C C85 4 0.3834 0.6992 0.6783 1.0
C C86 4 0.3847 0.6830 0.7800 1.0
C C87 4 0.3894 0.0496 0.6676 1.0
C C88 4 0.4005 0.1209 0.5209 1.0
C C89 4 0.4150 0.0871 0.6232 1.0
C C90 4 0.4370 0.2085 0.3779 0.47
C C91 4 0.4637 0.1505 0.3918 0.53
C C92 4 0.4795 0.0612 0.0854 1.0
S S93 4 0.0548 0.2251 0.1418 1.0
S S94 4 0.2895 0.5499 0.2146 1.0
Br Br95 4 0.1403 0.6344 0.6745 1.0
Br Br96 4 0.4404 0.1175 0.2293 1.0
N N97 4 0.1241 0.5457 0.2807 1.0
N N98 4 0.1342 0.1678 0.1718 1.0
N N99 4 0.2090 0.2011 0.9247 1.0
N N100 4 0.2547 0.1452 0.3793 1.0
N N101 4 0.2597 0.0933 0.0090 1.0
N N102 4 0.2986 0.6882 0.2182 1.0
N N103 4 0.3472 0.6004 0.9028 1.0
N N104 4 0.3492 0.6532 0.5355 1.0
N N105 4 0.4080 0.7207 0.9817 1.0
O O106 4 0.0008 0.6389 0.3593 1.0
O O107 4 0.0498 0.1682 0.6663 1.0
O O108 4 0.1930 0.6136 0.5604 1.0
O O109 4 0.1931 0.5804 0.8082 1.0
O O110 4 0.2112 0.5292 0.2025 1.0
O O111 4 0.2650 0.0807 0.1396 1.0
O O112 4 0.2664 0.0996 0.2527 1.0
O O113 4 0.3316 0.6093 0.6594 1.0
O O114 4 0.3322 0.5906 0.7720 1.0
O O115 4 0.3366 0.0004 0.7642 1.0
O O116 4 0.4086 0.1090 0.3500 1.0
O O117 4 0.4098 0.0728 0.0985 1.0
]
|
[0.435,0.435,0.435,0.262,0.262,0.374,0.374,0.082,0.447,0.447,0.118,0.118,0.447,0.495,0.575,0.495,0.529,0.58,0.17,0.529,1.0,0.992,0.952,0.814,0.81,0.662,0.658,0.571,0.503,0.502,0.499,0.493,0.48,0.425,0.422,0.419,0.412,0.409,0.408,0.407]
|
COD
|
2237333
|
C18H18O4
|
data_[H144C144O32]
loop_
_atom_type_symbol
_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 [C2/c]
_cell_length_a [30.4140]
_cell_length_b [5.4530]
_cell_length_c [20.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H9C9O2]
_chemical_formula_sum '[H144 C144 O32]'
_cell_volume [3009.3911]
_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 0.0103 0.4689 0.6811 1.0
H H1 8 0.0302 0.3775 0.3845 1.0
H H2 8 0.0310 0.3220 0.5370 1.0
H H3 8 0.0440 0.4912 0.8291 1.0
H H4 8 0.0463 0.0707 0.1807 1.0
H H5 8 0.0664 0.1151 0.7915 1.0
H H6 8 0.0701 0.1475 0.5974 1.0
H H7 8 0.0881 0.3467 0.5606 1.0
H H8 8 0.0998 0.6446 0.6743 1.0
H H9 8 0.1172 0.4489 0.4334 1.0
H H10 8 0.1398 0.0257 0.8949 1.0
H H11 8 0.1477 0.0400 0.6091 1.0
H H12 8 0.1945 0.4721 0.5371 1.0
H H13 8 0.2131 0.3750 0.9138 1.0
H H14 8 0.2245 0.2278 0.1955 1.0
H H15 8 0.2353 0.0109 0.5445 1.0
H H16 8 0.2423 0.1338 0.6569 1.0
H H17 8 0.2481 0.3796 0.1555 1.0
C C18 8 0.0245 0.4796 0.8543 1.0
C C19 8 0.0617 0.2336 0.5525 1.0
C C20 8 0.0761 0.1099 0.2226 1.0
C C21 8 0.0859 0.2697 0.9587 1.0
C C22 8 0.0883 0.0014 0.7888 1.0
C C23 8 0.0952 0.0896 0.0118 1.0
C C24 8 0.1081 0.2793 0.2190 1.0
C C25 8 0.1231 0.4315 0.9687 1.0
C C26 8 0.1319 0.0521 0.3506 1.0
C C27 8 0.1414 0.0798 0.0737 1.0
C C28 8 0.1530 0.3389 0.2812 1.0
C C29 8 0.1644 0.2227 0.3472 1.0
C C30 8 0.1694 0.4179 0.0312 1.0
C C31 8 0.1790 0.2453 0.0843 1.0
C C32 8 0.1890 0.4899 0.7773 1.0
C C33 8 0.2295 0.2319 0.1525 1.0
C C34 8 0.2323 0.4861 0.4115 1.0
C C35 8 0.2397 0.4875 0.8453 1.0
O O36 8 0.0389 0.2688 0.8991 1.0
O O37 8 0.0559 0.0630 0.4970 1.0
O O38 8 0.1791 0.3651 0.7235 1.0
O O39 8 0.2071 0.2665 0.4107 1.0
]
|
[0.846,0.643,0.591,0.453,0.621,0.378,0.528,0.796,0.262,0.567,0.232,0.783,0.299,0.579,0.739,0.317,0.184,0.574,0.563,0.559,1.0,0.712,0.419,0.35,0.334,0.33,0.257,0.232,0.205,0.193,0.18,0.149,0.125,0.121,0.107,0.096,0.088,0.088,0.083,0.074]
|
COD
|
2212393
|
C10H9ClO2S
|
data_[H36C40S4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1413]
_cell_length_b [16.5890]
_cell_length_c [12.9153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C10SClO2]
_chemical_formula_sum '[H36 C40 S4 Cl4 O8]'
_cell_volume [1043.4698]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0836 0.5536 0.2176 1.0
H H1 4 0.1291 0.1100 0.5580 1.0
H H2 4 0.1544 0.7397 0.8893 1.0
H H3 4 0.1641 0.1124 0.8734 1.0
H H4 4 0.2869 0.0692 0.4862 1.0
H H5 4 0.3014 0.6117 0.1029 1.0
H H6 4 0.3558 0.1581 0.5269 1.0
H H7 4 0.3685 0.0462 0.8599 1.0
H H8 4 0.4455 0.0994 0.9658 1.0
C C9 4 0.1024 0.6522 0.3121 1.0
C C10 4 0.1429 0.6068 0.2278 1.0
C C11 4 0.1840 0.7314 0.3324 1.0
C C12 4 0.2711 0.6408 0.1595 1.0
C C13 4 0.3027 0.1060 0.5453 1.0
C C14 4 0.3136 0.7339 0.7633 1.0
C C15 4 0.3518 0.7199 0.1794 1.0
C C16 4 0.3542 0.0989 0.8883 1.0
C C17 4 0.4251 0.6559 0.7523 1.0
C C18 4 0.4850 0.1590 0.8352 1.0
S S19 4 0.4439 0.5698 0.8340 1.0
Cl Cl20 4 0.0619 0.1058 0.1041 1.0
O O21 4 0.1811 0.5656 0.8613 1.0
O O22 4 0.4761 0.7345 0.6188 1.0
]
|
[0.27,0.269,0.493,0.27,0.238,0.118,0.288,0.324,0.261,0.211,0.531,0.411,0.63,0.445,0.473,0.599,0.509,0.409,0.553,0.309,1.0,0.99,0.615,0.527,0.499,0.481,0.46,0.418,0.337,0.283,0.249,0.215,0.205,0.197,0.193,0.186,0.183,0.181,0.179,0.172]
|
COD
|
2242624
|
FeN4
|
data_[Fe1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.4473]
_cell_length_b [3.4688]
_cell_length_c [3.5054]
_cell_angle_alpha [73.7319]
_cell_angle_beta [69.7936]
_cell_angle_gamma [88.6100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeN4]
_chemical_formula_sum '[Fe1 N4]'
_cell_volume [26.7217]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5000 0.0000 0.0000 1.0
N N1 2 0.0740 0.6910 0.8610 1.0
N N2 2 0.3520 0.6540 0.4850 1.0
]
|
[0.651,0.797,0.315,0.5,0.44,0.557,0.647,0.971,0.504,0.966,0.867,0.927,0.93,0.818,0.648,0.949,-100,-100,-100,-100,1.0,0.777,0.768,0.747,0.654,0.42,0.354,0.353,0.335,0.334,0.272,0.189,0.151,0.079,0.058,0.028,-100,-100,-100,-100]
|
COD
|
2215015
|
C14H12O2
|
data_[H48C56O8]
loop_
_atom_type_symbol
_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 [9.5300]
_cell_length_b [10.6760]
_cell_length_c [11.6540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7O]
_chemical_formula_sum '[H48 C56 O8]'
_cell_volume [1150.2835]
_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 0.0400 0.6072 0.6003 1.0
H H1 4 0.0620 0.2320 0.3126 1.0
H H2 4 0.0800 0.6140 0.3449 1.0
H H3 4 0.1652 0.0109 0.6211 1.0
H H4 4 0.1750 0.2326 0.6315 1.0
H H5 4 0.1898 0.5551 0.0074 1.0
H H6 4 0.3183 0.5420 0.1198 1.0
H H7 4 0.3240 0.6650 0.4132 1.0
H H8 4 0.3710 0.0710 0.9170 1.0
H H9 4 0.3820 0.0500 0.4138 1.0
H H10 4 0.4290 0.6738 0.8242 1.0
H H11 4 0.4420 0.2430 0.3440 1.0
C C12 4 0.0395 0.7483 0.2156 1.0
C C13 4 0.0987 0.6550 0.6645 1.0
C C14 4 0.1233 0.6824 0.3087 1.0
C C15 4 0.2318 0.2331 0.5722 1.0
C C16 4 0.2329 0.5024 0.0733 1.0
C C17 4 0.2437 0.6256 0.7057 1.0
C C18 4 0.2675 0.7106 0.3492 1.0
C C19 4 0.2689 0.1548 0.0303 1.0
C C20 4 0.2725 0.1212 0.5286 1.0
C C21 4 0.3127 0.5199 0.6580 1.0
C C22 4 0.3281 0.6944 0.7981 1.0
C C23 4 0.3452 0.1486 0.9453 1.0
C C24 4 0.3513 0.1280 0.4435 1.0
C C25 4 0.3866 0.2408 0.4024 1.0
O O26 4 0.2173 0.0445 0.0731 1.0
O O27 4 0.4370 0.0090 0.1903 1.0
]
|
[0.213,0.259,0.244,0.308,0.203,0.225,0.417,0.232,0.278,0.532,0.541,0.322,0.382,0.365,0.35,0.902,0.519,0.305,0.322,0.404,1.0,0.908,0.826,0.82,0.659,0.263,0.26,0.26,0.25,0.246,0.226,0.204,0.201,0.188,0.185,0.164,0.154,0.15,0.143,0.131]
|
COD
|
2012976
|
C26H28N2O10S2
|
data_[H112C104S8N8O40]
loop_
_atom_type_symbol
_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 [20.0060]
_cell_length_b [11.0720]
_cell_length_c [11.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C13SNO5]
_chemical_formula_sum '[H112 C104 S8 N8 O40]'
_cell_volume [2599.9656]
_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 0.0224 0.1176 0.1618 1.0
H H1 8 0.0346 0.2106 0.5884 1.0
H H2 8 0.0406 0.4005 0.4425 1.0
H H3 8 0.0663 0.3272 0.9112 1.0
H H4 8 0.0745 0.4010 0.1201 1.0
H H5 8 0.0808 0.0231 0.3828 1.0
H H6 8 0.1470 0.4106 0.3883 1.0
H H7 8 0.1487 0.0997 0.0137 1.0
H H8 8 0.1488 0.2208 0.5860 1.0
H H9 8 0.1799 0.3369 0.9026 1.0
H H10 8 0.1860 0.0640 0.2551 1.0
H H11 8 0.2274 0.2323 0.1899 1.0
H H12 8 0.2409 0.2548 0.3219 1.0
H H13 8 0.2418 0.4781 0.7636 1.0
C C14 8 0.0136 0.0703 0.0965 1.0
C C15 8 0.0243 0.3996 0.3648 1.0
C C16 8 0.0369 0.2709 0.7490 1.0
C C17 8 0.0446 0.3998 0.1727 1.0
C C18 8 0.0484 0.0135 0.4303 1.0
C C19 8 0.0628 0.0573 0.0268 1.0
C C20 8 0.0634 0.2374 0.6526 1.0
C C21 8 0.0691 0.3982 0.2876 1.0
C C22 8 0.0822 0.3069 0.8442 1.0
C C23 8 0.1315 0.2436 0.6511 1.0
C C24 8 0.1499 0.3123 0.8390 1.0
C C25 8 0.2340 0.0744 0.2816 1.0
C C26 8 0.2470 0.2955 0.7387 1.0
S S27 8 0.2480 0.4714 0.5736 1.0
N N28 8 0.1734 0.2823 0.7429 1.0
O O29 8 0.1223 0.1177 0.0574 1.0
O O30 8 0.1379 0.3974 0.3197 1.0
O O31 8 0.1752 0.4654 0.5424 1.0
O O32 8 0.2168 0.1106 0.4905 1.0
O O33 8 0.2261 0.0937 0.9291 1.0
]
|
[0.29,0.281,0.258,0.411,0.386,0.317,0.336,0.501,0.227,0.403,0.549,0.413,0.424,0.648,0.641,0.361,0.587,0.62,0.635,0.675,1.0,0.949,0.728,0.654,0.588,0.551,0.503,0.376,0.376,0.352,0.337,0.322,0.317,0.31,0.269,0.215,0.208,0.202,0.199,0.196]
|
COD
|
2220469
|
C16H12Cl4CuN2O5
|
data_[Cu2H24C32N4Cl8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2701]
_cell_length_b [10.8883]
_cell_length_c [12.0125]
_cell_angle_alpha [67.4390]
_cell_angle_beta [77.5850]
_cell_angle_gamma [73.7760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH12C16N2Cl4O5]
_chemical_formula_sum '[Cu2 H24 C32 N4 Cl8 O10]'
_cell_volume [952.0191]
_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 0.2368 0.7457 0.4139 1.0
H H1 2 0.0263 0.2392 0.1564 1.0
H H2 2 0.0272 0.3139 0.8568 1.0
H H3 2 0.0766 0.3264 0.2879 1.0
H H4 2 0.0836 0.0063 0.2004 1.0
H H5 2 0.1873 0.2779 0.4887 1.0
H H6 2 0.1920 0.5350 0.4580 1.0
H H7 2 0.1940 0.5090 0.5816 1.0
H H8 2 0.3130 0.1242 0.6531 1.0
H H9 2 0.4132 0.5893 0.6509 1.0
H H10 2 0.4321 0.8710 0.7779 1.0
H H11 2 0.4330 0.8198 0.1536 1.0
H H12 2 0.4810 0.6482 0.7955 1.0
C C13 2 0.0716 0.1808 0.2276 1.0
C C14 2 0.0957 0.6794 0.1249 1.0
C C15 2 0.1025 0.2327 0.3051 1.0
C C16 2 0.1075 0.0398 0.2542 1.0
C C17 2 0.1639 0.6447 0.2447 1.0
C C18 2 0.1742 0.1436 0.4118 1.0
C C19 2 0.2062 0.0040 0.4314 1.0
C C20 2 0.2127 0.1856 0.4993 1.0
C C21 2 0.2814 0.9060 0.5379 1.0
C C22 2 0.2859 0.0935 0.5985 1.0
C C23 2 0.3223 0.9501 0.6208 1.0
C C24 2 0.3872 0.6806 0.6436 1.0
C C25 2 0.3933 0.3194 0.7317 1.0
C C26 2 0.4009 0.8478 0.7199 1.0
C C27 2 0.4306 0.7160 0.7297 1.0
C C28 2 0.4458 0.2217 0.8563 1.0
N N29 2 0.1747 0.9522 0.3541 1.0
N N30 2 0.3082 0.7741 0.5489 1.0
Cl Cl31 2 0.1288 0.8388 0.0178 1.0
Cl Cl32 2 0.1800 0.5528 0.0584 1.0
Cl Cl33 2 0.3301 0.0915 0.9136 1.0
Cl Cl34 2 0.4092 0.3089 0.9584 1.0
O O35 2 0.1567 0.7463 0.2733 1.0
O O36 2 0.1749 0.5698 0.5130 1.0
O O37 2 0.2088 0.5243 0.3049 1.0
O O38 2 0.2470 0.3903 0.7292 1.0
O O39 2 0.4988 0.3199 0.6441 1.0
]
|
[0.277,0.286,0.372,0.25,0.501,0.512,0.568,0.436,0.445,0.405,0.574,0.156,0.345,0.358,0.301,0.81,0.319,0.201,0.557,0.425,1.0,0.499,0.366,0.332,0.283,0.228,0.194,0.184,0.177,0.174,0.17,0.164,0.164,0.162,0.161,0.159,0.154,0.153,0.152,0.147]
|
COD
|
2205672
|
C30H44Cu2N4O14
|
data_[Cu2H44C30N4O14]
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 [8.3720]
_cell_length_b [10.4490]
_cell_length_c [10.7810]
_cell_angle_alpha [96.0990]
_cell_angle_beta [110.3790]
_cell_angle_gamma [99.8260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH22C15N2O7]
_chemical_formula_sum '[Cu2 H44 C30 N4 O14]'
_cell_volume [856.9852]
_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 0.3195 0.4003 0.4190 1.0
H H1 2 0.0107 0.3247 0.9006 1.0
H H2 2 0.0454 0.9961 0.1578 1.0
H H3 2 0.0662 0.7657 0.7973 1.0
H H4 2 0.0863 0.5500 0.7806 1.0
H H5 2 0.1083 0.5736 0.1053 1.0
H H6 2 0.1138 0.6847 0.0191 1.0
H H7 2 0.1242 0.0736 0.9208 1.0
H H8 2 0.1325 0.9598 0.7258 1.0
H H9 2 0.1694 0.3691 0.7013 1.0
H H10 2 0.1909 0.1416 0.5085 1.0
H H11 2 0.2167 0.7430 0.2990 1.0
H H12 2 0.2188 0.1865 0.6597 1.0
H H13 2 0.2452 0.8439 0.2069 1.0
H H14 2 0.2976 0.8137 0.5309 1.0
H H15 2 0.3540 0.8743 0.0446 1.0
H H16 2 0.3886 0.6573 0.0492 1.0
H H17 2 0.4144 0.2897 0.8576 1.0
H H18 2 0.4182 0.6442 0.2618 1.0
H H19 2 0.4447 0.0903 0.6501 1.0
H H20 2 0.4482 0.0734 0.8635 1.0
H H21 2 0.4885 0.1879 0.5601 1.0
H H22 2 0.4989 0.8498 0.9900 1.0
C C23 2 0.1009 0.6636 0.1001 1.0
C C24 2 0.1159 0.7313 0.7402 1.0
C C25 2 0.1282 0.6027 0.7293 1.0
C C26 2 0.1795 0.8103 0.6639 1.0
C C27 2 0.2016 0.5457 0.6434 1.0
C C28 2 0.2090 0.4106 0.6419 1.0
C C29 2 0.2433 0.7532 0.2194 1.0
C C30 2 0.2544 0.7587 0.5798 1.0
C C31 2 0.2653 0.2029 0.5907 1.0
C C32 2 0.2672 0.6268 0.5659 1.0
C C33 2 0.2805 0.2188 0.2048 1.0
C C34 2 0.3263 0.3554 0.1658 1.0
C C35 2 0.4482 0.1800 0.6336 1.0
C C36 2 0.4685 0.8564 0.0681 1.0
C C37 2 0.4698 0.7281 0.1202 1.0
N N38 2 0.2643 0.3392 0.5679 1.0
N N39 2 0.4213 0.7271 0.2426 1.0
O O40 2 0.0501 0.0461 0.8410 1.0
O O41 2 0.1686 0.9373 0.6672 1.0
O O42 2 0.2353 0.1171 0.1207 1.0
O O43 2 0.2877 0.2219 0.3251 1.0
O O44 2 0.3335 0.3644 0.0566 1.0
O O45 2 0.3385 0.5822 0.4832 1.0
O O46 2 0.3481 0.4531 0.2588 1.0
]
|
[0.31,0.258,0.296,0.381,0.302,0.325,0.125,0.275,0.458,0.236,0.478,0.526,0.155,0.488,0.204,0.273,0.143,0.373,0.514,0.243,1.0,0.454,0.443,0.373,0.325,0.318,0.29,0.268,0.262,0.256,0.222,0.203,0.199,0.189,0.182,0.176,0.175,0.169,0.165,0.165]
|
COD
|
2223052
|
C12H17NO2
|
data_[H136C96N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.5547]
_cell_length_b [10.0657]
_cell_length_c [24.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H17C12NO2]
_chemical_formula_sum '[H136 C96 N8 O16]'
_cell_volume [2363.4943]
_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 0.0080 0.2429 0.6816 1.0
H H1 8 0.0199 0.5401 0.8759 1.0
H H2 8 0.0213 0.1707 0.8540 1.0
H H3 8 0.0496 0.5972 0.1428 1.0
H H4 8 0.0532 0.5479 0.2629 1.0
H H5 8 0.0542 0.6649 0.7671 1.0
H H6 8 0.0711 0.0823 0.5298 1.0
H H7 8 0.0824 0.0391 0.3249 1.0
H H8 8 0.0952 0.2360 0.7371 1.0
H H9 8 0.0991 0.1731 0.0747 1.0
H H10 8 0.1068 0.6757 0.4767 1.0
H H11 8 0.1552 0.1826 0.4912 1.0
H H12 8 0.1857 0.6067 0.2312 1.0
H H13 8 0.2017 0.0248 0.7672 1.0
H H14 8 0.2122 0.0875 0.1566 1.0
H H15 8 0.2249 0.1693 0.9060 1.0
H H16 8 0.2348 0.1067 0.5394 1.0
C C17 8 0.0035 0.5159 0.1554 1.0
C C18 8 0.0315 0.1873 0.7130 1.0
C C19 8 0.0330 0.1032 0.0786 1.0
C C20 8 0.0379 0.1007 0.8791 1.0
C C21 8 0.0596 0.0010 0.1150 1.0
C C22 8 0.0891 0.6048 0.4521 1.0
C C23 8 0.1023 0.0600 0.6935 1.0
C C24 8 0.1391 0.5251 0.2432 1.0
C C25 8 0.1587 0.0996 0.9100 1.0
C C26 8 0.1610 0.0994 0.5119 1.0
C C27 8 0.1844 0.5025 0.4468 1.0
C C28 8 0.2363 0.0964 0.6624 1.0
N N29 8 0.1841 0.0080 0.1465 1.0
O O30 8 0.1929 0.5075 0.9756 1.0
O O31 8 0.2311 0.7118 0.6521 1.0
]
|
[0.196,0.191,0.246,0.329,0.45,0.453,0.28,0.305,0.319,0.2,0.3,0.13,0.262,0.406,0.281,0.349,0.964,0.48,0.459,0.495,1.0,0.597,0.416,0.175,0.163,0.16,0.154,0.14,0.137,0.136,0.13,0.127,0.125,0.12,0.117,0.105,0.098,0.094,0.089,0.082]
|
COD
|
2239230
|
C21H21FO3S
|
data_[H42C42S2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0481]
_cell_length_b [10.5301]
_cell_length_c [10.6312]
_cell_angle_alpha [106.0250]
_cell_angle_beta [92.5610]
_cell_angle_gamma [110.8520]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H21C21SO3F]
_chemical_formula_sum '[H42 C42 S2 O6 F2]'
_cell_volume [898.1921]
_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 0.0001 0.9015 0.8983 1.0
H H1 2 0.0394 0.2835 0.4575 1.0
H H2 2 0.0466 0.0665 0.7780 1.0
H H3 2 0.0482 0.3075 0.0077 1.0
H H4 2 0.0975 0.8223 0.8070 1.0
H H5 2 0.1022 0.5620 0.3509 1.0
H H6 2 0.1703 0.0346 0.5859 1.0
H H7 2 0.2030 0.9046 0.6148 1.0
H H8 2 0.2231 0.7610 0.0732 1.0
H H9 2 0.2257 0.9978 0.2686 1.0
H H10 2 0.2325 0.1110 0.9833 1.0
H H11 2 0.2689 0.9799 0.0052 1.0
H H12 2 0.2803 0.3620 0.2506 1.0
H H13 2 0.2973 0.6993 0.2527 1.0
H H14 2 0.3422 0.1974 0.7822 1.0
H H15 2 0.3531 0.4474 0.1499 1.0
H H16 2 0.4088 0.9671 0.8278 1.0
H H17 2 0.4130 0.3271 0.1691 1.0
H H18 2 0.4383 0.1133 0.6953 1.0
H H19 2 0.4774 0.1373 0.4000 1.0
H H20 2 0.4803 0.1295 0.9229 1.0
C C21 2 0.0174 0.3348 0.9359 1.0
C C22 2 0.0524 0.9714 0.7353 1.0
C C23 2 0.0716 0.5871 0.2774 1.0
C C24 2 0.0890 0.9159 0.8460 1.0
C C25 2 0.0891 0.4577 0.7730 1.0
C C26 2 0.1077 0.1248 0.3515 1.0
C C27 2 0.1261 0.2527 0.4470 1.0
C C28 2 0.1304 0.4161 0.8778 1.0
C C29 2 0.1428 0.7064 0.1130 1.0
C C30 2 0.1870 0.6689 0.2193 1.0
C C31 2 0.1923 0.9967 0.6570 1.0
C C32 2 0.2395 0.0843 0.3353 1.0
C C33 2 0.2454 0.0209 0.9371 1.0
C C34 2 0.2751 0.3344 0.5268 1.0
C C35 2 0.3411 0.4654 0.6377 1.0
C C36 2 0.3493 0.1026 0.7474 1.0
C C37 2 0.3770 0.4030 0.2138 1.0
C C38 2 0.3845 0.0538 0.8618 1.0
C C39 2 0.3887 0.1652 0.4125 1.0
C C40 2 0.4008 0.2882 0.5084 1.0
C C41 2 0.4955 0.4877 0.6780 1.0
S S42 2 0.2380 0.5705 0.7068 1.0
O O43 2 0.1568 0.5942 0.6020 1.0
O O44 2 0.3414 0.6915 0.8144 1.0
O O45 2 0.4645 0.6184 0.4003 1.0
F F46 2 0.2867 0.4568 0.9246 1.0
]
|
[0.241,0.304,0.229,0.311,0.34,0.279,0.164,0.288,0.338,0.211,0.149,0.239,0.562,0.199,0.437,0.282,0.547,0.105,0.656,0.361,1.0,0.853,0.793,0.753,0.728,0.599,0.483,0.421,0.393,0.36,0.352,0.346,0.346,0.339,0.295,0.292,0.284,0.274,0.26,0.256]
|
COD
|
2013634
|
B10H14N2O19
|
data_[B20H28N4O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
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 [7.6207]
_cell_length_b [9.2328]
_cell_length_c [11.9260]
_cell_angle_alpha [99.4600]
_cell_angle_beta [105.8900]
_cell_angle_gamma [91.5400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B10H14N2O19]
_chemical_formula_sum '[B20 H28 N4 O38]'
_cell_volume [793.7913]
_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 0.0808 0.3382 0.9348 1.0
B B1 2 0.0820 0.6465 0.4749 1.0
B B2 2 0.0926 0.3386 0.7301 1.0
B B3 2 0.1320 0.1703 0.5567 1.0
B B4 2 0.2735 0.5211 0.8997 1.0
B B5 2 0.3193 0.0506 0.0619 1.0
B B6 2 0.3223 0.9554 0.5564 1.0
B B7 2 0.4570 0.7504 0.8992 1.0
B B8 2 0.4946 0.2442 0.4738 1.0
B B9 2 0.4995 0.8579 0.7309 1.0
H H10 2 0.0110 0.8810 0.6850 1.0
H H11 2 0.0330 0.0350 0.7310 1.0
H H12 2 0.0660 0.3170 0.0881 1.0
H H13 2 0.0760 0.9540 0.8240 1.0
H H14 2 0.1130 0.4330 0.2760 1.0
H H15 2 0.1140 0.0500 0.2580 1.0
H H16 2 0.1440 0.8880 0.0000 1.0
H H17 2 0.2240 0.6080 0.6167 1.0
H H18 2 0.2460 0.3350 0.2770 1.0
H H19 2 0.2900 0.7440 0.2240 1.0
H H20 2 0.3830 0.4140 0.5312 1.0
H H21 2 0.3950 0.6900 0.1340 1.0
H H22 2 0.4390 0.8230 0.2310 1.0
H H23 2 0.4770 0.6760 0.2550 1.0
N N24 2 0.0122 0.9556 0.7468 1.0
N N25 2 0.4036 0.7271 0.2100 1.0
O O26 2 0.1224 0.3482 0.2383 0.634
O O27 2 0.0081 0.2405 0.4784 1.0
O O28 2 0.0130 0.2878 0.8174 1.0
O O29 2 0.0204 0.2696 0.0113 1.0
O O30 2 0.0528 0.6061 0.3575 1.0
O O31 2 0.1707 0.2129 0.6741 1.0
O O32 2 0.1993 0.4056 0.2285 0.366
O O33 2 0.1993 0.9500 0.9779 1.0
O O34 2 0.2049 0.0519 0.5038 1.0
O O35 2 0.2051 0.4597 0.9786 1.0
O O36 2 0.2077 0.5762 0.5485 1.0
O O37 2 0.2359 0.4581 0.7855 1.0
O O38 2 0.3493 0.0509 0.1792 1.0
O O39 2 0.3722 0.9574 0.6735 1.0
O O40 2 0.3813 0.8530 0.4791 1.0
O O41 2 0.3851 0.6475 0.9492 1.0
O O42 2 0.4034 0.7591 0.7835 1.0
O O43 2 0.4086 0.1523 0.0204 1.0
O O44 2 0.4250 0.2334 0.3557 1.0
O O45 2 0.4472 0.3444 0.5554 1.0
]
|
[0.337,0.335,0.348,0.344,0.352,0.362,0.357,0.531,0.52,0.483,0.521,0.546,0.303,0.219,0.516,0.582,0.499,0.179,0.374,0.503,1.0,0.965,0.949,0.794,0.701,0.6,0.451,0.437,0.392,0.382,0.353,0.343,0.323,0.298,0.287,0.279,0.278,0.273,0.267,0.252]
|
COD
|
2207343
|
C20H20Cl3N5OZn2
|
data_[Zn4H40C40N10Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3710]
_cell_length_b [12.4620]
_cell_length_c [12.7190]
_cell_angle_alpha [63.6000]
_cell_angle_beta [81.8800]
_cell_angle_gamma [85.5240]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn2H20C20N5Cl3O]
_chemical_formula_sum '[Zn4 H40 C40 N10 Cl6 O2]'
_cell_volume [1176.3760]
_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
[
Zn Zn0 2 0.2541 0.7412 0.6925 1.0
Zn Zn1 2 0.3427 0.6757 0.2742 1.0
H H2 2 0.0494 0.7480 0.4764 1.0
H H3 2 0.0504 0.9541 0.7123 1.0
H H4 2 0.0572 0.4559 0.2479 1.0
H H5 2 0.0584 0.4575 0.7162 1.0
H H6 2 0.0594 0.3224 0.9339 1.0
H H7 2 0.0841 0.3424 0.4386 1.0
H H8 2 0.1691 0.9956 0.0403 1.0
H H9 2 0.1699 0.2829 0.1044 1.0
H H10 2 0.1942 0.9493 0.3334 1.0
H H11 2 0.2039 0.0544 0.8374 1.0
H H12 2 0.2125 0.5786 0.5029 1.0
H H13 2 0.2892 0.1817 0.4524 1.0
H H14 2 0.3156 0.5270 0.6096 1.0
H H15 2 0.3226 0.4276 0.1094 1.0
H H16 2 0.3301 0.2316 0.6330 1.0
H H17 2 0.3381 0.0713 0.1203 1.0
H H18 2 0.3547 0.6097 0.9453 1.0
H H19 2 0.3680 0.0193 0.4141 1.0
H H20 2 0.4571 0.1264 0.6581 1.0
H H21 2 0.4665 0.7965 0.0019 1.0
C C22 2 0.0023 0.7069 0.5581 1.0
C C23 2 0.0170 0.0721 0.3234 1.0
C C24 2 0.0551 0.5255 0.7344 1.0
C C25 2 0.0667 0.2017 0.3996 1.0
C C26 2 0.1186 0.3803 0.9379 1.0
C C27 2 0.1407 0.4918 0.8421 1.0
C C28 2 0.1649 0.0148 0.3490 1.0
C C29 2 0.1854 0.3567 0.0387 1.0
C C30 2 0.2199 0.1511 0.4217 1.0
C C31 2 0.2498 0.0488 0.9918 1.0
C C32 2 0.2577 0.5974 0.5588 1.0
C C33 2 0.2674 0.0557 0.3976 1.0
C C34 2 0.2708 0.0835 0.8710 1.0
C C35 2 0.2754 0.4425 0.0422 1.0
C C36 2 0.2941 0.5514 0.9433 1.0
C C37 2 0.3499 0.0941 0.0394 1.0
C C38 2 0.3743 0.7015 0.4918 1.0
C C39 2 0.3929 0.1619 0.8013 1.0
C C40 2 0.4274 0.1974 0.6699 1.0
C C41 2 0.4667 0.1728 0.9659 1.0
N N42 2 0.0327 0.8351 0.6515 1.0
N N43 2 0.1274 0.6288 0.6304 1.0
N N44 2 0.2282 0.5766 0.8442 1.0
N N45 2 0.4424 0.7154 0.3876 1.0
N N46 2 0.4885 0.2076 0.8475 1.0
Cl Cl47 2 0.0937 0.7585 0.2442 1.0
Cl Cl48 2 0.3664 0.8515 0.7648 1.0
Cl Cl49 2 0.3743 0.4901 0.2918 1.0
O O50 2 0.4030 0.7630 0.5446 1.0
]
|
[0.266,0.274,0.267,0.346,0.503,0.519,0.21,0.141,0.59,0.432,0.423,0.149,0.147,0.215,0.174,0.293,0.547,0.262,0.568,0.229,1.0,0.917,0.615,0.615,0.585,0.544,0.515,0.491,0.487,0.483,0.469,0.454,0.444,0.432,0.43,0.426,0.424,0.386,0.384,0.383]
|
COD
|
2201667
|
C15H17NO2
|
data_[H68C60N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2221]
_cell_length_b [7.5133]
_cell_length_c [17.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C15NO2]
_chemical_formula_sum '[H68 C60 N4 O8]'
_cell_volume [1319.4983]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.6950 0.0572 1.0
H H1 4 0.0563 0.0173 0.2046 1.0
H H2 4 0.0621 0.2209 0.2250 1.0
H H3 4 0.1642 0.5212 0.3405 1.0
H H4 4 0.1658 0.6045 0.8435 1.0
H H5 4 0.2115 0.6182 0.9765 1.0
H H6 4 0.2382 0.2206 0.4164 1.0
H H7 4 0.2387 0.6758 0.4764 1.0
H H8 4 0.2830 0.5040 0.1294 1.0
H H9 4 0.2949 0.7218 0.8641 1.0
H H10 4 0.2993 0.7123 0.1311 1.0
H H11 4 0.3179 0.0688 0.1724 1.0
H H12 4 0.4514 0.1922 0.9787 1.0
H H13 4 0.4849 0.1822 0.2979 1.0
H H14 4 0.4890 0.0871 0.1055 1.0
H H15 4 0.4989 0.0253 0.7003 1.0
H H16 4 0.5000 0.5791 0.1231 1.0
C C17 4 0.0198 0.1330 0.1875 1.0
C C18 4 0.0416 0.7363 0.4505 1.0
C C19 4 0.0497 0.1740 0.1104 1.0
C C20 4 0.1295 0.6329 0.3154 1.0
C C21 4 0.1523 0.2238 0.0082 1.0
C C22 4 0.1605 0.6309 0.2352 1.0
C C23 4 0.1733 0.1632 0.0856 1.0
C C24 4 0.1837 0.7290 0.9498 1.0
C C25 4 0.2005 0.7177 0.8653 1.0
C C26 4 0.2541 0.2371 0.9673 1.0
C C27 4 0.3015 0.1110 0.1215 1.0
C C28 4 0.3266 0.6034 0.1596 1.0
C C29 4 0.3807 0.1852 0.0047 1.0
C C30 4 0.4034 0.1221 0.0814 1.0
C C31 4 0.4729 0.5831 0.1724 1.0
N N32 4 0.0190 0.2328 0.4873 1.0
O O33 4 0.0775 0.6499 0.1763 1.0
O O34 4 0.2895 0.6089 0.2349 1.0
]
|
[0.216,0.197,0.211,0.459,0.253,0.436,0.252,0.542,0.237,0.652,0.487,0.247,0.398,0.438,0.281,0.564,0.265,0.571,0.552,0.415,1.0,0.956,0.81,0.733,0.728,0.674,0.661,0.631,0.625,0.565,0.563,0.541,0.531,0.465,0.444,0.431,0.422,0.411,0.408,0.372]
|
COD
|
2239492
|
C14H13N3O
|
data_[H52C56N12O4]
loop_
_atom_type_symbol
_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/c]
_cell_length_a [13.6308]
_cell_length_b [5.4023]
_cell_length_c [17.5751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H13C14N3O]
_chemical_formula_sum '[H52 C56 N12 O4]'
_cell_volume [1292.3381]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0434 0.3360 0.9580 1.0
H H1 4 0.0535 0.3456 0.3076 1.0
H H2 4 0.1243 0.0260 0.1121 1.0
H H3 4 0.1315 0.3399 0.7468 1.0
H H4 4 0.1677 0.1145 0.9285 1.0
H H5 4 0.2601 0.2115 0.1659 1.0
H H6 4 0.2901 0.4079 0.5448 1.0
H H7 4 0.2989 0.2892 0.7647 1.0
H H8 4 0.3114 0.1278 0.4028 1.0
H H9 4 0.3875 0.4474 0.3433 1.0
H H10 4 0.4275 0.2300 0.1886 1.0
H H11 4 0.4587 0.3768 0.5653 1.0
H H12 4 0.4729 0.0598 0.8630 1.0
C C13 4 0.0963 0.2821 0.5636 1.0
C C14 4 0.1212 0.3641 0.3148 1.0
C C15 4 0.1282 0.0028 0.9006 1.0
C C16 4 0.1678 0.4474 0.7786 1.0
C C17 4 0.1741 0.2018 0.3618 1.0
C C18 4 0.2581 0.0996 0.6029 1.0
C C19 4 0.2675 0.4169 0.7892 1.0
C C20 4 0.2744 0.2354 0.3716 1.0
C C21 4 0.2999 0.0908 0.1458 1.0
C C22 4 0.3174 0.2772 0.5732 1.0
C C23 4 0.3200 0.4260 0.3357 1.0
C C24 4 0.4000 0.1028 0.1589 1.0
C C25 4 0.4182 0.2588 0.5860 1.0
C C26 4 0.4593 0.0700 0.6287 1.0
N N27 4 0.0016 0.2374 0.9333 1.0
N N28 4 0.0354 0.0322 0.8972 1.0
N N29 4 0.1550 0.1014 0.5940 1.0
O O30 4 0.1255 0.4737 0.5353 1.0
]
|
[0.29,0.24,0.386,0.295,0.303,0.205,0.29,0.394,0.187,0.415,0.348,0.205,0.228,0.619,0.214,0.339,0.598,0.693,0.368,0.435,1.0,0.946,0.894,0.755,0.571,0.426,0.414,0.355,0.331,0.317,0.302,0.263,0.259,0.234,0.219,0.2,0.175,0.15,0.147,0.144]
|
COD
|
2236724
|
C11H20Cl2N4NiO2
|
data_[Ni4H80C44N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3684]
_cell_length_b [15.0571]
_cell_length_c [10.0976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C11N4(ClO)2]
_chemical_formula_sum '[Ni4 H80 C44 N16 Cl8 O8]'
_cell_volume [1530.7028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4142 0.6035 0.4890 1.0
H H1 4 0.0074 0.7401 0.7241 1.0
H H2 4 0.0196 0.0210 0.3358 1.0
H H3 4 0.0455 0.1541 0.5146 1.0
H H4 4 0.0954 0.0838 0.0291 1.0
H H5 4 0.1045 0.0793 0.8765 1.0
H H6 4 0.1179 0.6734 0.7968 1.0
H H7 4 0.1190 0.5851 0.4614 1.0
H H8 4 0.1338 0.5270 0.9414 1.0
H H9 4 0.1451 0.1665 0.9610 1.0
H H10 4 0.1512 0.5052 0.7949 1.0
H H11 4 0.1524 0.7493 0.7047 1.0
H H12 4 0.1539 0.0943 0.6080 1.0
H H13 4 0.1913 0.1893 0.5657 1.0
H H14 4 0.2665 0.1173 0.2775 1.0
H H15 4 0.3489 0.7151 0.0718 1.0
H H16 4 0.3717 0.5675 0.0251 1.0
H H17 4 0.4000 0.1708 0.8400 1.0
H H18 4 0.4040 0.0796 0.8100 1.0
H H19 4 0.4655 0.5275 0.8466 1.0
H H20 4 0.4758 0.2146 0.2140 1.0
C C21 4 0.0851 0.1169 0.9460 1.0
C C22 4 0.0852 0.7081 0.7160 1.0
C C23 4 0.1142 0.0151 0.3680 1.0
C C24 4 0.1376 0.1377 0.5363 1.0
C C25 4 0.1441 0.6222 0.5369 1.0
C C26 4 0.2418 0.1462 0.3491 1.0
C C27 4 0.3892 0.6996 0.0021 1.0
C C28 4 0.4014 0.6108 0.9737 1.0
C C29 4 0.4579 0.5870 0.8683 1.0
C C30 4 0.4910 0.7410 0.8326 1.0
C C31 4 0.4966 0.1533 0.7047 1.0
N N32 4 0.0514 0.6492 0.5976 1.0
N N33 4 0.1712 0.1004 0.4160 1.0
N N34 4 0.4332 0.7353 0.4331 1.0
N N35 4 0.4466 0.1314 0.8195 1.0
Cl Cl36 4 0.2668 0.5664 0.2726 1.0
Cl Cl37 4 0.3935 0.0478 0.0796 1.0
O O38 4 0.2624 0.6435 0.5750 1.0
O O39 4 0.2785 0.2227 0.3706 1.0
]
|
[0.278,0.532,0.625,0.396,0.456,0.394,0.131,0.251,0.429,0.321,0.341,0.429,0.875,0.552,0.641,0.418,0.504,0.165,0.808,0.281,1.0,0.856,0.832,0.822,0.816,0.756,0.599,0.598,0.596,0.567,0.558,0.538,0.53,0.516,0.513,0.491,0.49,0.488,0.486,0.457]
|
COD
|
2211017
|
C10H15N3O3
|
data_[H60C40N12O12]
loop_
_atom_type_symbol
_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 [5.2273]
_cell_length_b [14.2010]
_cell_length_c [15.8846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C10(NO)3]
_chemical_formula_sum '[H60 C40 N12 O12]'
_cell_volume [1125.1863]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0026 0.1343 0.1482 1.0
H H1 4 0.0163 0.1580 0.7985 1.0
H H2 4 0.0371 0.0599 0.4403 1.0
H H3 4 0.0790 0.0802 0.6385 1.0
H H4 4 0.1172 0.5904 0.5323 1.0
H H5 4 0.1551 0.1767 0.0857 1.0
H H6 4 0.1810 0.0692 0.1091 1.0
H H7 4 0.2329 0.0231 0.7229 1.0
H H8 4 0.2690 0.5468 0.4695 1.0
H H9 4 0.2750 0.5485 0.0955 1.0
H H10 4 0.2822 0.5358 0.8458 1.0
H H11 4 0.3382 0.7254 0.8178 1.0
H H12 4 0.3630 0.6253 0.2821 1.0
H H13 4 0.4670 0.6923 0.7445 1.0
H H14 4 0.4677 0.1578 0.2801 1.0
C C15 4 0.0324 0.2228 0.3604 1.0
C C16 4 0.0622 0.1224 0.0976 1.0
C C17 4 0.0806 0.0216 0.6699 1.0
C C18 4 0.1144 0.5588 0.1129 1.0
C C19 4 0.1746 0.6020 0.4805 1.0
C C20 4 0.2791 0.2335 0.4280 1.0
C C21 4 0.3308 0.7321 0.7563 1.0
C C22 4 0.3654 0.6667 0.2338 1.0
C C23 4 0.3920 0.1633 0.4904 1.0
C C24 4 0.4274 0.1797 0.9371 1.0
N N25 4 0.0672 0.7095 0.6984 1.0
N N26 4 0.1344 0.6494 0.1565 1.0
N N27 4 0.4924 0.1089 0.5431 1.0
O O28 4 0.1565 0.5147 0.8060 1.0
O O29 4 0.3469 0.6832 0.4942 1.0
O O30 4 0.3650 0.1101 0.8906 1.0
]
|
[0.271,0.276,0.285,0.201,0.147,0.308,0.326,0.381,0.31,0.42,0.459,0.207,0.291,0.497,0.213,0.138,0.357,0.268,0.218,0.468,1.0,0.728,0.46,0.302,0.29,0.277,0.263,0.248,0.232,0.21,0.208,0.201,0.177,0.168,0.152,0.141,0.135,0.134,0.126,0.123]
|
COD
|
2230767
|
C12H14Li3N5O9
|
data_[Li12H56C48N20O36]
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 [13.0222]
_cell_length_b [7.2288]
_cell_length_c [18.5819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3H14C12N5O9]
_chemical_formula_sum '[Li12 H56 C48 N20 O36]'
_cell_volume [1718.4501]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0954 0.5331 0.4612 1.0
Li Li1 4 0.2436 0.2123 0.5279 1.0
Li Li2 4 0.3744 0.5936 0.5706 1.0
H H3 4 0.0539 0.5659 0.1072 1.0
H H4 4 0.1078 0.7449 0.6322 1.0
H H5 4 0.1438 0.2500 0.4001 1.0
H H6 4 0.1623 0.5688 0.1607 1.0
H H7 4 0.1661 0.5900 0.2914 1.0
H H8 4 0.1809 0.1954 0.2531 1.0
H H9 4 0.2360 0.1610 0.9088 1.0
H H10 4 0.2721 0.5859 0.8546 1.0
H H11 4 0.2858 0.5918 0.7280 1.0
H H12 4 0.3391 0.7494 0.3930 1.0
H H13 4 0.3653 0.1662 0.7095 1.0
H H14 4 0.3744 0.5461 0.9118 1.0
H H15 4 0.4131 0.1770 0.0011 1.0
H H16 4 0.4222 0.2360 0.0699 1.0
C C17 4 0.0418 0.6348 0.2112 1.0
C C18 4 0.0566 0.1468 0.1740 1.0
C C19 4 0.0943 0.6100 0.2831 1.0
C C20 4 0.0963 0.6308 0.1471 1.0
C C21 4 0.1094 0.1720 0.2449 1.0
C C22 4 0.1114 0.1522 0.1090 1.0
C C23 4 0.3418 0.6281 0.8736 1.0
C C24 4 0.3577 0.6096 0.7399 1.0
C C25 4 0.4038 0.6305 0.8133 1.0
C C26 4 0.4219 0.1403 0.8560 1.0
C C27 4 0.4376 0.1538 0.7216 1.0
C C28 4 0.4841 0.1347 0.7945 1.0
N N29 4 0.0465 0.6135 0.3403 1.0
N N30 4 0.0612 0.1639 0.3023 1.0
N N31 4 0.2247 0.6607 0.0138 1.0
N N32 4 0.4120 0.6142 0.6861 1.0
N N33 4 0.4931 0.1548 0.6682 1.0
O O34 4 0.0591 0.0979 0.0498 1.0
O O35 4 0.1452 0.5829 0.9827 1.0
O O36 4 0.1862 0.1857 0.9307 1.0
O O37 4 0.2028 0.2092 0.1194 1.0
O O38 4 0.2317 0.6668 0.5120 1.0
O O39 4 0.2974 0.5698 0.0468 1.0
O O40 4 0.3257 0.1336 0.8386 1.0
O O41 4 0.3827 0.1726 0.0383 1.0
O O42 4 0.4752 0.1519 0.9197 1.0
]
|
[0.31,0.429,0.22,0.429,0.674,0.485,0.448,0.294,0.154,0.59,0.523,0.606,0.618,0.515,0.606,0.269,0.279,0.71,0.523,0.617,1.0,0.679,0.573,0.569,0.56,0.424,0.422,0.372,0.338,0.338,0.325,0.321,0.302,0.284,0.269,0.259,0.251,0.233,0.232,0.229]
|
COD
|
2218254
|
C16H13FO
|
data_[H52C64O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5050]
_cell_length_b [14.0523]
_cell_length_c [5.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C16OF]
_chemical_formula_sum '[H52 C64 O4 F4]'
_cell_volume [1189.2365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0029 0.7170 0.7512 1.0
H H1 4 0.0134 0.1205 0.6216 1.0
H H2 4 0.0332 0.0695 0.1811 1.0
H H3 4 0.0451 0.6225 0.6577 1.0
H H4 4 0.1646 0.0513 0.4092 1.0
H H5 4 0.1824 0.1913 0.6963 1.0
H H6 4 0.2041 0.6804 0.8585 1.0
H H7 4 0.2671 0.5657 0.4754 1.0
H H8 4 0.3144 0.1717 0.9205 1.0
H H9 4 0.3236 0.0840 0.4986 1.0
H H10 4 0.3594 0.6797 0.7740 1.0
H H11 4 0.4227 0.5697 0.3955 1.0
H H12 4 0.4372 0.1413 0.1577 1.0
C C13 4 0.0068 0.1499 0.7686 1.0
C C14 4 0.0894 0.0910 0.1291 1.0
C C15 4 0.0928 0.1336 0.9144 1.0
C C16 4 0.1686 0.0800 0.2663 1.0
C C17 4 0.1786 0.1633 0.8401 1.0
C C18 4 0.2236 0.6226 0.1734 1.0
C C19 4 0.2483 0.6575 0.9639 1.0
C C20 4 0.2544 0.1111 0.1941 1.0
C C21 4 0.2580 0.1520 0.9752 1.0
C C22 4 0.2864 0.5891 0.3360 1.0
C C23 4 0.3345 0.1047 0.3508 1.0
C C24 4 0.3410 0.6575 0.9153 1.0
C C25 4 0.3789 0.5910 0.2869 1.0
C C26 4 0.4071 0.6246 0.0752 1.0
C C27 4 0.4219 0.1253 0.3063 1.0
C C28 4 0.4943 0.1232 0.4895 1.0
O O29 4 0.4755 0.1218 0.6935 1.0
F F30 4 0.1326 0.6220 0.2233 1.0
]
|
[0.281,0.29,0.373,0.418,0.228,0.156,0.136,0.281,0.578,0.335,0.939,0.197,0.583,0.213,0.726,0.407,0.662,0.62,0.57,0.232,1.0,0.137,0.123,0.114,0.087,0.081,0.071,0.069,0.065,0.064,0.061,0.06,0.059,0.056,0.054,0.053,0.045,0.039,0.039,0.039]
|
COD
|
2232559
|
C22H28O3
|
data_[H112C88O12]
loop_
_atom_type_symbol
_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 [15.6310]
_cell_length_b [8.2487]
_cell_length_c [19.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H28C22O3]
_chemical_formula_sum '[H112 C88 O12]'
_cell_volume [1988.5331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0025 0.6965 0.7063 1.0
H H1 4 0.0283 0.2476 0.0183 1.0
H H2 4 0.0490 0.0312 0.4130 1.0
H H3 4 0.0598 0.6330 0.5547 1.0
H H4 4 0.0696 0.6787 0.0686 1.0
H H5 4 0.0763 0.5959 0.6923 1.0
H H6 4 0.0816 0.5287 0.3513 1.0
H H7 4 0.0904 0.7157 0.2049 1.0
H H8 4 0.1307 0.2258 0.6838 1.0
H H9 4 0.1310 0.1207 0.4046 1.0
H H10 4 0.1389 0.0881 0.7439 1.0
H H11 4 0.1523 0.1067 0.4953 1.0
H H12 4 0.1655 0.2324 0.2771 1.0
H H13 4 0.2565 0.0566 0.6688 1.0
H H14 4 0.2663 0.5731 0.2330 1.0
H H15 4 0.2768 0.5800 0.8705 1.0
H H16 4 0.2969 0.5683 0.9608 1.0
H H17 4 0.3208 0.0060 0.8778 1.0
H H18 4 0.3298 0.7468 0.0621 1.0
H H19 4 0.3435 0.1880 0.9071 1.0
H H20 4 0.3529 0.2181 0.0332 1.0
H H21 4 0.3535 0.7032 0.9442 1.0
H H22 4 0.3687 0.0088 0.7521 1.0
H H23 4 0.3798 0.2238 0.6221 1.0
H H24 4 0.4229 0.0913 0.8981 1.0
H H25 4 0.4465 0.1405 0.3964 1.0
H H26 4 0.4493 0.7024 0.7483 1.0
H H27 4 0.4600 0.1655 0.1203 1.0
C C28 4 0.0209 0.7317 0.5432 1.0
C C29 4 0.0398 0.6972 0.6807 1.0
C C30 4 0.0398 0.2210 0.9176 1.0
C C31 4 0.0985 0.1196 0.4342 1.0
C C32 4 0.1214 0.0837 0.9601 1.0
C C33 4 0.1296 0.5324 0.4114 1.0
C C34 4 0.1694 0.1880 0.7426 1.0
C C35 4 0.1971 0.0655 0.0493 1.0
C C36 4 0.2072 0.6549 0.4492 1.0
C C37 4 0.2725 0.5573 0.5880 1.0
C C38 4 0.2792 0.6710 0.5373 1.0
C C39 4 0.2872 0.1597 0.7794 1.0
C C40 4 0.2895 0.6411 0.9184 1.0
C C41 4 0.2918 0.1092 0.1908 1.0
C C42 4 0.2955 0.0255 0.7286 1.0
C C43 4 0.3317 0.1812 0.2708 1.0
C C44 4 0.3334 0.5295 0.6802 1.0
C C45 4 0.3494 0.1062 0.8745 1.0
C C46 4 0.4090 0.2486 0.5912 1.0
C C47 4 0.4162 0.0990 0.3412 1.0
C C48 4 0.4198 0.6096 0.7535 1.0
C C49 4 0.4586 0.5440 0.8336 1.0
O O50 4 0.2035 0.7465 0.8888 1.0
O O51 4 0.2069 0.1699 0.1111 1.0
O O52 4 0.4594 0.1093 0.5881 1.0
]
|
[0.377,0.368,0.261,0.272,0.397,0.386,0.388,0.249,0.487,0.367,0.272,0.248,0.628,0.779,0.226,0.56,0.288,0.658,0.642,0.238,1.0,0.557,0.351,0.317,0.312,0.305,0.278,0.271,0.225,0.219,0.181,0.181,0.159,0.136,0.135,0.101,0.101,0.097,0.095,0.081]
|
COD
|
2216713
|
C26H48N6NiO14
|
data_[Ni4H192C104N24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.3690]
_cell_length_b [23.6270]
_cell_length_c [14.1010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH48C26(N3O7)2]
_chemical_formula_sum '[Ni4 H192 C104 N24 O56]'
_cell_volume [3454.5809]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.5000 1.0
H H1 8 0.0257 0.2367 0.3655 1.0
H H2 8 0.0322 0.6922 0.8955 1.0
H H3 8 0.0338 0.1389 0.4235 1.0
H H4 8 0.0374 0.7447 0.4296 1.0
H H5 8 0.0380 0.6314 0.2499 1.0
H H6 8 0.0383 0.0571 0.9424 1.0
H H7 8 0.0796 0.1252 0.5180 1.0
H H8 8 0.0961 0.2165 0.9250 1.0
H H9 8 0.1008 0.0010 0.1378 1.0
H H10 8 0.1066 0.7080 0.9886 1.0
H H11 8 0.1170 0.5607 0.1215 1.0
H H12 8 0.1423 0.6459 0.1950 1.0
H H13 8 0.1601 0.6392 0.7537 1.0
H H14 8 0.1620 0.2163 0.5343 1.0
H H15 8 0.1643 0.6816 0.6683 1.0
H H16 8 0.1755 0.5543 0.4073 1.0
H H17 8 0.1764 0.2363 0.3737 1.0
H H18 8 0.1768 0.1161 0.8594 1.0
H H19 8 0.1950 0.5649 0.0443 1.0
H H20 8 0.2090 0.6487 0.4550 1.0
H H21 8 0.2112 0.0274 0.2818 1.0
H H22 8 0.2229 0.1357 0.3582 1.0
H H23 8 0.2416 0.5576 0.5070 1.0
H H24 8 0.2462 0.1912 0.7565 1.0
C C25 8 0.0276 0.0610 0.6774 1.0
C C26 8 0.0329 0.7166 0.9499 1.0
C C27 8 0.0365 0.0576 0.8765 1.0
C C28 8 0.0466 0.5231 0.6715 1.0
C C29 8 0.0516 0.5233 0.7714 1.0
C C30 8 0.0882 0.2076 0.4934 1.0
C C31 8 0.0974 0.2444 0.4065 1.0
C C32 8 0.1139 0.0958 0.7295 1.0
C C33 8 0.1185 0.0935 0.8266 1.0
C C34 8 0.1435 0.0135 0.3182 1.0
C C35 8 0.2148 0.6632 0.7163 1.0
C C36 8 0.2217 0.1274 0.4255 1.0
C C37 8 0.2457 0.0648 0.4399 1.0
N N38 8 0.0962 0.1462 0.4662 1.0
N N39 8 0.1336 0.1484 0.1145 1.0
N N40 8 0.1397 0.0286 0.4053 1.0
O O41 8 0.0198 0.1365 0.1120 1.0
O O42 8 0.0222 0.0666 0.5847 1.0
O O43 8 0.0717 0.6280 0.1961 1.0
O O44 8 0.1493 0.5421 0.0760 1.0
O O45 8 0.1780 0.1682 0.1885 1.0
O O46 8 0.1875 0.1302 0.6728 1.0
O O47 8 0.2043 0.1429 0.0446 1.0
]
|
[0.145,0.083,0.298,0.218,0.269,0.125,0.139,0.251,0.303,0.336,0.446,0.24,0.253,0.582,0.162,0.603,0.238,0.363,0.192,0.579,1.0,0.944,0.874,0.862,0.718,0.683,0.616,0.602,0.578,0.555,0.509,0.484,0.465,0.457,0.448,0.434,0.426,0.41,0.397,0.358]
|
COD
|
2204780
|
C16H13ClCuN4O3
|
data_[Cu4H52C64N16Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0470]
_cell_length_b [14.3840]
_cell_length_c [15.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH13C16N4ClO3]
_chemical_formula_sum '[Cu4 H52 C64 N16 Cl4 O12]'
_cell_volume [1647.6641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4758 0.1972 0.3361 1.0
H H1 4 0.0447 0.1097 0.3196 1.0
H H2 4 0.0479 0.1924 0.5682 1.0
H H3 4 0.0880 0.7344 0.7405 1.0
H H4 4 0.0905 0.5797 0.8756 1.0
H H5 4 0.0991 0.6998 0.6467 1.0
H H6 4 0.1512 0.0230 0.0236 1.0
H H7 4 0.1989 0.1759 0.0019 1.0
H H8 4 0.3027 0.1577 0.5407 1.0
H H9 4 0.3194 0.6279 0.7760 1.0
H H10 4 0.3870 0.5522 0.3485 1.0
H H11 4 0.4025 0.7253 0.8154 1.0
H H12 4 0.4403 0.0144 0.5785 1.0
H H13 4 0.4691 0.5547 0.7127 1.0
C C14 4 0.0150 0.0669 0.6154 1.0
C C15 4 0.0959 0.5194 0.1359 1.0
C C16 4 0.0969 0.1331 0.5813 1.0
C C17 4 0.1610 0.7360 0.7031 1.0
C C18 4 0.1742 0.6660 0.1754 1.0
C C19 4 0.2060 0.0398 0.9828 1.0
C C20 4 0.2359 0.1308 0.9700 1.0
C C21 4 0.2530 0.1123 0.5663 1.0
C C22 4 0.2557 0.5391 0.1245 1.0
C C23 4 0.2578 0.5278 0.4343 1.0
C C24 4 0.3218 0.1592 0.9098 1.0
C C25 4 0.3353 0.0272 0.5880 1.0
C C26 4 0.3400 0.6902 0.7583 1.0
C C27 4 0.3492 0.5054 0.3783 1.0
C C28 4 0.3855 0.0880 0.8661 1.0
C C29 4 0.4951 0.1058 0.8126 1.0
N N30 4 0.0494 0.6015 0.1677 1.0
N N31 4 0.2206 0.6250 0.4455 1.0
N N32 4 0.3037 0.6319 0.1517 1.0
N N33 4 0.4531 0.6855 0.7027 1.0
Cl Cl34 4 0.2730 0.0841 0.2626 1.0
O O35 4 0.1410 0.6440 0.4970 1.0
O O36 4 0.2714 0.6848 0.4054 1.0
O O37 4 0.3389 0.2472 0.8972 1.0
]
|
[0.296,0.346,0.286,0.154,0.236,0.302,0.21,0.521,0.219,0.226,0.132,0.591,0.517,0.402,0.373,0.445,0.588,0.353,0.711,0.287,1.0,0.734,0.7,0.52,0.424,0.42,0.373,0.362,0.36,0.333,0.306,0.296,0.286,0.279,0.265,0.256,0.249,0.243,0.236,0.232]
|
COD
|
2212524
|
C17H15N3O
|
data_[H120C136N24O8]
loop_
_atom_type_symbol
_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 [8.1044]
_cell_length_b [32.0936]
_cell_length_c [11.0909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C17N3O]
_chemical_formula_sum '[H120 C136 N24 O8]'
_cell_volume [2884.7361]
_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 0.0340 0.2376 0.5361 1.0
H H1 8 0.0520 0.5835 0.4656 1.0
H H2 8 0.0673 0.0735 0.4904 1.0
H H3 8 0.0714 0.6937 0.6333 1.0
H H4 8 0.0900 0.6730 0.9585 1.0
H H5 8 0.1120 0.1460 0.2230 1.0
H H6 8 0.1153 0.1701 0.7262 1.0
H H7 8 0.1264 0.6043 0.1916 1.0
H H8 8 0.1379 0.0325 0.0715 1.0
H H9 8 0.1556 0.6503 0.4798 1.0
H H10 8 0.1669 0.6102 0.0546 1.0
H H11 8 0.1983 0.2440 0.8769 1.0
H H12 8 0.2219 0.1036 0.7395 1.0
H H13 8 0.2249 0.5270 0.7363 1.0
H H14 8 0.2362 0.2104 0.2197 1.0
C C15 8 0.0007 0.1522 0.3838 1.0
C C16 8 0.0169 0.6009 0.5276 1.0
C C17 8 0.0235 0.6803 0.0235 1.0
C C18 8 0.0296 0.6668 0.6279 1.0
C C19 8 0.0505 0.2189 0.4731 1.0
C C20 8 0.0781 0.6099 0.1133 1.0
C C21 8 0.0794 0.6409 0.5363 1.0
C C22 8 0.0822 0.1527 0.7887 1.0
C C23 8 0.0911 0.0492 0.3350 1.0
C C24 8 0.0968 0.1642 0.2873 1.0
C C25 8 0.0979 0.0865 0.8894 1.0
C C26 8 0.1461 0.1128 0.7966 1.0
C C27 8 0.1476 0.2299 0.3782 1.0
C C28 8 0.1706 0.2028 0.2849 1.0
C C29 8 0.1746 0.0451 0.9004 1.0
C C30 8 0.1888 0.0138 0.3812 1.0
C C31 8 0.2420 0.5211 0.8175 1.0
N N32 8 0.0352 0.0761 0.4169 1.0
N N33 8 0.1822 0.0239 0.0056 1.0
N N34 8 0.2343 0.0121 0.4965 1.0
O O35 8 0.0621 0.0534 0.2269 1.0
]
|
[0.216,0.261,0.235,0.259,0.18,0.221,0.177,0.188,0.305,0.276,0.265,0.248,0.304,0.184,0.341,0.309,0.502,0.487,0.28,0.288,1.0,0.809,0.502,0.5,0.373,0.316,0.316,0.292,0.285,0.263,0.255,0.191,0.19,0.185,0.167,0.165,0.162,0.157,0.154,0.146]
|
COD
|
2220891
|
C14H14BrNO3
|
data_[H56C56Br4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4675]
_cell_length_b [10.0007]
_cell_length_c [20.1080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H14C14BrNO3]
_chemical_formula_sum '[H56 C56 Br4 N4 O12]'
_cell_volume [1300.5759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0158 0.9251 0.3207 1.0
H H1 4 0.0203 0.8036 0.1821 1.0
H H2 4 0.0366 0.4245 0.0608 1.0
H H3 4 0.0543 0.8117 0.0628 1.0
H H4 4 0.1185 0.6098 0.0069 1.0
H H5 4 0.1590 0.4467 0.8033 1.0
H H6 4 0.1877 0.8169 0.6319 1.0
H H7 4 0.1918 0.3642 0.5541 1.0
H H8 4 0.2252 0.1793 0.2433 1.0
H H9 4 0.2273 0.4190 0.6935 1.0
H H10 4 0.2398 0.7389 0.8852 1.0
H H11 4 0.2415 0.1736 0.4498 1.0
H H12 4 0.2429 0.4391 0.9140 1.0
H H13 4 0.2477 0.4377 0.0989 1.0
C C14 4 0.0009 0.5084 0.1543 1.0
C C15 4 0.0348 0.1210 0.0992 1.0
C C16 4 0.0413 0.7279 0.0877 1.0
C C17 4 0.0682 0.6187 0.2676 1.0
C C18 4 0.1180 0.4824 0.0893 1.0
C C19 4 0.1191 0.7464 0.1585 1.0
C C20 4 0.1269 0.1554 0.2117 1.0
C C21 4 0.1284 0.6108 0.1950 1.0
C C22 4 0.1594 0.5840 0.3821 1.0
C C23 4 0.1613 0.6163 0.0530 1.0
C C24 4 0.1804 0.1575 0.1451 1.0
C C25 4 0.1837 0.1889 0.4059 1.0
C C26 4 0.2048 0.0639 0.3646 1.0
C C27 4 0.2096 0.5811 0.3160 1.0
Br Br28 4 0.1061 0.1208 0.0078 1.0
N N29 4 0.1712 0.1860 0.6609 1.0
O O30 4 0.0748 0.1934 0.7121 1.0
O O31 4 0.1115 0.1257 0.6123 1.0
O O32 4 0.1318 0.9856 0.8516 1.0
]
|
[0.25,0.399,0.31,0.177,0.301,0.313,0.447,0.295,0.29,0.203,0.396,0.29,0.335,0.532,0.572,0.572,0.319,0.501,0.352,0.532,1.0,0.46,0.349,0.34,0.337,0.314,0.3,0.291,0.279,0.244,0.24,0.23,0.228,0.224,0.219,0.216,0.215,0.207,0.206,0.206]
|
COD
|
2206168
|
C18H11Cl2F3N4O3S
|
data_[H22C36S2N8Cl4O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3444]
_cell_length_b [10.1558]
_cell_length_c [11.6007]
_cell_angle_alpha [99.6510]
_cell_angle_beta [100.6450]
_cell_angle_gamma [102.0140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H11C18SN4Cl2(OF)3]
_chemical_formula_sum '[H22 C36 S2 N8 Cl4 O6 F6]'
_cell_volume [1033.6512]
_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 0.0044 0.3416 0.9180 1.0
H H1 2 0.0069 0.9457 0.3679 1.0
H H2 2 0.0593 0.7008 0.6917 1.0
H H3 2 0.0944 0.8631 0.8631 1.0
H H4 2 0.1640 0.4501 0.5358 1.0
H H5 2 0.4197 0.2406 0.0679 1.0
H H6 2 0.4270 0.2495 0.9354 1.0
H H7 2 0.4374 0.9104 0.6248 1.0
H H8 2 0.4434 0.3555 0.3921 1.0
H H9 2 0.4706 0.0755 0.7964 1.0
H H10 2 0.4871 0.8444 0.9997 1.0
C C11 2 0.0204 0.8133 0.2241 1.0
C C12 2 0.0380 0.1404 0.6823 1.0
C C13 2 0.0449 0.3124 0.8536 1.0
C C14 2 0.1421 0.7761 0.7128 1.0
C C15 2 0.1591 0.8996 0.2036 1.0
C C16 2 0.1627 0.8727 0.8143 1.0
C C17 2 0.1648 0.2229 0.6628 1.0
C C18 2 0.1725 0.3943 0.8335 1.0
C C19 2 0.2331 0.3504 0.7384 1.0
C C20 2 0.2451 0.7900 0.6402 1.0
C C21 2 0.2484 0.4356 0.2101 1.0
C C22 2 0.2863 0.9865 0.8460 1.0
C C23 2 0.3678 0.9016 0.6726 1.0
C C24 2 0.3683 0.5167 0.6361 1.0
C C25 2 0.3880 0.0000 0.7752 1.0
C C26 2 0.4087 0.4698 0.2598 1.0
C C27 2 0.4241 0.1899 0.9915 1.0
C C28 2 0.4841 0.4189 0.3503 1.0
S S29 2 0.2204 0.6631 0.5120 1.0
N N30 2 0.1236 0.4043 0.1727 1.0
N N31 2 0.2377 0.5223 0.5592 1.0
N N32 2 0.3633 0.4360 0.7170 1.0
N N33 2 0.4982 0.5594 0.2176 1.0
Cl Cl34 2 0.2381 0.1695 0.5418 1.0
Cl Cl35 2 0.2545 0.5522 0.9274 1.0
O O36 2 0.0675 0.6273 0.4461 1.0
O O37 2 0.2946 0.0773 0.9482 1.0
O O38 2 0.3391 0.7019 0.4539 1.0
F F39 2 0.1390 0.0028 0.1646 1.0
F F40 2 0.2253 0.8409 0.1338 1.0
F F41 2 0.2590 0.9550 0.3004 1.0
]
|
[0.26,0.279,0.222,0.284,0.264,0.379,0.268,0.406,0.536,0.353,0.369,0.315,0.239,0.361,0.375,0.423,0.148,0.446,0.274,0.492,1.0,0.611,0.448,0.424,0.341,0.331,0.298,0.208,0.167,0.161,0.158,0.151,0.149,0.146,0.142,0.139,0.137,0.136,0.135,0.131]
|
COD
|
2225118
|
C12H12N2O6
|
data_[H24C24N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5197]
_cell_length_b [7.5793]
_cell_length_c [12.3338]
_cell_angle_alpha [83.2640]
_cell_angle_beta [73.7310]
_cell_angle_gamma [68.9390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C6NO3]
_chemical_formula_sum '[H24 C24 N4 O12]'
_cell_volume [629.6185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0289 0.5461 0.7659 1.0
H H1 2 0.0412 0.7831 0.1133 1.0
H H2 2 0.1501 0.0268 0.0194 1.0
H H3 2 0.1636 0.3444 0.3628 1.0
H H4 2 0.1745 0.0029 0.1430 1.0
H H5 2 0.2506 0.6763 0.1353 1.0
H H6 2 0.2759 0.8000 0.4190 1.0
H H7 2 0.3173 0.9791 0.7664 1.0
H H8 2 0.3584 0.9206 0.0416 1.0
H H9 2 0.4630 0.6997 0.5502 1.0
H H10 2 0.4759 0.0782 0.2084 1.0
H H11 2 0.4920 0.0575 0.3336 1.0
C C12 2 0.0376 0.3378 0.3797 1.0
C C13 2 0.0412 0.7362 0.5178 1.0
C C14 2 0.0771 0.5983 0.6968 1.0
C C15 2 0.1811 0.7608 0.0835 1.0
C C16 2 0.2195 0.9443 0.0707 1.0
C C17 2 0.2272 0.7505 0.4890 1.0
C C18 2 0.2449 0.5042 0.9708 1.0
C C19 2 0.2641 0.6119 0.6708 1.0
C C20 2 0.3242 0.4269 0.8541 1.0
C C21 2 0.3385 0.6894 0.5668 1.0
C C22 2 0.3911 0.5408 0.7511 1.0
C C23 2 0.4452 0.9914 0.7412 1.0
N N24 2 0.0794 0.1969 0.5646 1.0
N N25 2 0.3437 0.2531 0.8491 1.0
O O26 2 0.0018 0.1509 0.6593 1.0
O O27 2 0.1864 0.4176 0.0526 1.0
O O28 2 0.2514 0.6769 0.9714 1.0
O O29 2 0.2517 0.1887 0.5337 1.0
O O30 2 0.4247 0.1885 0.7399 1.0
O O31 2 0.4522 0.4361 0.2647 1.0
]
|
[0.291,0.297,0.282,0.324,0.248,0.329,0.551,0.185,0.267,0.402,0.51,0.374,0.267,0.434,0.317,0.629,0.467,0.571,0.293,0.632,1.0,0.912,0.619,0.613,0.506,0.351,0.34,0.329,0.298,0.288,0.279,0.242,0.228,0.225,0.208,0.186,0.161,0.161,0.158,0.157]
|
COD
|
2219004
|
C15H12O2S
|
data_[H48C60S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9460]
_cell_length_b [9.4660]
_cell_length_c [10.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C15SO2]
_chemical_formula_sum '[H48 C60 S4 O8]'
_cell_volume [1224.6248]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0412 0.5168 0.1086 1.0
H H1 4 0.0519 0.1921 0.0106 1.0
H H2 4 0.1183 0.7347 0.4578 1.0
H H3 4 0.1296 0.5235 0.8588 1.0
H H4 4 0.1759 0.0651 0.1694 1.0
H H5 4 0.2089 0.1659 0.8517 1.0
H H6 4 0.2590 0.1540 0.5107 1.0
H H7 4 0.3707 0.6120 0.8691 1.0
H H8 4 0.3778 0.5887 0.0250 1.0
H H9 4 0.3885 0.1916 0.7071 1.0
H H10 4 0.4760 0.0896 0.2507 1.0
H H11 4 0.4810 0.6367 0.9766 1.0
C C12 4 0.0221 0.5529 0.1857 1.0
C C13 4 0.0330 0.1571 0.0882 1.0
C C14 4 0.0679 0.6823 0.3935 1.0
C C15 4 0.0792 0.0289 0.2947 1.0
C C16 4 0.0942 0.6297 0.2795 1.0
C C17 4 0.1066 0.0812 0.1823 1.0
C C18 4 0.2617 0.1499 0.9321 1.0
C C19 4 0.2921 0.2440 0.5266 1.0
C C20 4 0.3036 0.6172 0.3934 1.0
C C21 4 0.3113 0.0187 0.9593 1.0
C C22 4 0.3703 0.2336 0.1443 1.0
C C23 4 0.3750 0.7049 0.4722 1.0
C C24 4 0.3897 0.0004 0.0774 1.0
C C25 4 0.4035 0.6455 0.9597 1.0
C C26 4 0.4218 0.1049 0.1717 1.0
S S27 4 0.2194 0.6737 0.2429 1.0
O O28 4 0.2311 0.5774 0.1321 1.0
O O29 4 0.4289 0.6364 0.5859 1.0
]
|
[0.377,0.229,0.188,0.345,0.352,0.452,0.343,0.252,0.649,0.293,0.511,0.562,0.757,0.188,0.389,0.423,0.472,0.14,0.174,0.751,1.0,0.861,0.818,0.746,0.696,0.537,0.536,0.455,0.444,0.436,0.367,0.354,0.34,0.334,0.324,0.288,0.281,0.279,0.262,0.251]
|
COD
|
2235267
|
C13H12ClNO
|
data_[H48C52N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.6354]
_cell_length_b [6.3798]
_cell_length_c [18.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12C13NClO]
_chemical_formula_sum '[H48 C52 N4 Cl4 O4]'
_cell_volume [1071.4913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0369 0.5448 0.1988 1.0
H H1 4 0.0635 0.2291 0.3108 1.0
H H2 4 0.0699 0.7244 0.3907 1.0
H H3 4 0.1078 0.1200 0.0689 1.0
H H4 4 0.1651 0.5841 0.8161 1.0
H H5 4 0.2104 0.6402 0.4035 1.0
H H6 4 0.2410 0.1260 0.2561 1.0
H H7 4 0.2420 0.6452 0.5455 1.0
H H8 4 0.2698 0.0242 0.4154 1.0
H H9 4 0.3610 0.7182 0.0501 1.0
H H10 4 0.3827 0.1520 0.8839 1.0
H H11 4 0.4036 0.7171 0.7277 1.0
C C12 4 0.0543 0.2152 0.4197 1.0
C C13 4 0.0573 0.1148 0.3452 1.0
C C14 4 0.1425 0.1378 0.5153 1.0
C C15 4 0.1714 0.7421 0.9179 1.0
C C16 4 0.1746 0.5440 0.8723 1.0
C C17 4 0.2237 0.5419 0.0589 1.0
C C18 4 0.2342 0.1720 0.6648 1.0
C C19 4 0.2573 0.7246 0.0227 1.0
C C20 4 0.2720 0.2416 0.7501 1.0
C C21 4 0.2817 0.5218 0.1545 1.0
C C22 4 0.3558 0.1108 0.8250 1.0
C C23 4 0.3689 0.6524 0.2323 1.0
C C24 4 0.4021 0.5838 0.3149 1.0
N N25 4 0.1497 0.2352 0.0800 1.0
Cl Cl26 4 0.4929 0.2424 0.0865 1.0
O O27 4 0.0219 0.6303 0.6001 1.0
]
|
[0.486,0.477,0.331,0.169,0.274,0.459,0.604,0.34,0.274,0.477,0.659,0.865,0.385,0.98,0.653,0.415,0.459,0.296,0.176,0.885,1.0,0.598,0.356,0.253,0.186,0.166,0.164,0.147,0.142,0.137,0.132,0.13,0.118,0.1,0.1,0.1,0.097,0.097,0.094,0.094]
|
COD
|
2226343
|
C13H9Cl2NO3S
|
data_[H18C26S2N2Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3882]
_cell_length_b [10.3110]
_cell_length_c [11.1710]
_cell_angle_alpha [79.0100]
_cell_angle_beta [74.4700]
_cell_angle_gamma [84.7600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C13SNCl2O3]
_chemical_formula_sum '[H18 C26 S2 N2 Cl4 O6]'
_cell_volume [695.3216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0043 0.6092 0.5771 1.0
H H1 2 0.0437 0.4059 0.0703 1.0
H H2 2 0.1510 0.5624 0.1634 1.0
H H3 2 0.2378 0.1840 0.6993 1.0
H H4 2 0.2424 0.3663 0.5432 1.0
H H5 2 0.2565 0.7653 0.5436 1.0
H H6 2 0.2760 0.9745 0.1140 1.0
H H7 2 0.3270 0.6683 0.7915 1.0
H H8 2 0.4240 0.8209 0.8932 1.0
C C9 2 0.0073 0.6829 0.5141 1.0
C C10 2 0.0089 0.0221 0.2295 1.0
C C11 2 0.0163 0.9004 0.3261 1.0
C C12 2 0.1370 0.1940 0.6513 1.0
C C13 2 0.1402 0.3025 0.5578 1.0
C C14 2 0.1579 0.7754 0.4941 1.0
C C15 2 0.1632 0.8845 0.3998 1.0
C C16 2 0.1714 0.3920 0.0968 1.0
C C17 2 0.2338 0.4844 0.1532 1.0
C C18 2 0.3004 0.2784 0.0799 1.0
C C19 2 0.4198 0.4596 0.1942 1.0
C C20 2 0.4518 0.6535 0.8209 1.0
C C21 2 0.4895 0.2553 0.1198 1.0
S S22 2 0.2228 0.1597 0.0085 1.0
N N23 2 0.1748 0.0282 0.1206 1.0
Cl Cl24 2 0.3498 0.0038 0.3766 1.0
Cl Cl25 2 0.4968 0.5733 0.2687 1.0
O O26 2 0.0294 0.2064 0.9718 1.0
O O27 2 0.1307 0.8919 0.7556 1.0
O O28 2 0.4074 0.1187 0.9167 1.0
]
|
[0.301,0.277,0.329,0.293,0.499,0.313,0.224,0.191,0.361,0.316,0.245,0.223,0.585,0.284,0.552,0.505,0.261,0.324,0.28,0.313,1.0,0.769,0.728,0.643,0.572,0.572,0.547,0.479,0.418,0.391,0.383,0.341,0.304,0.3,0.287,0.273,0.272,0.271,0.271,0.264]
|
COD
|
2015465
|
C11H15Cl2CuN3O2
|
data_[Cu4H60C44N12Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1308]
_cell_length_b [10.4656]
_cell_length_c [13.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH15C11N3(ClO)2]
_chemical_formula_sum '[Cu4 H60 C44 N12 Cl8 O8]'
_cell_volume [1441.9325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2273 0.2417 0.4923 1.0
H H1 4 0.0362 0.0399 0.9133 1.0
H H2 4 0.0371 0.6253 0.6892 1.0
H H3 4 0.0714 0.5184 0.2126 1.0
H H4 4 0.1105 0.5799 0.8997 1.0
H H5 4 0.1107 0.7285 0.8854 1.0
H H6 4 0.1172 0.5251 0.6554 1.0
H H7 4 0.1782 0.6682 0.0012 1.0
H H8 4 0.2715 0.6217 0.3082 1.0
H H9 4 0.3374 0.6264 0.7931 1.0
H H10 4 0.3718 0.5025 0.8643 1.0
H H11 4 0.3852 0.5032 0.7547 1.0
H H12 4 0.4110 0.2497 0.8652 1.0
H H13 4 0.4467 0.6898 0.5925 1.0
H H14 4 0.4473 0.1299 0.9411 1.0
H H15 4 0.4555 0.5730 0.2771 1.0
C C16 4 0.0213 0.1700 0.5592 1.0
C C17 4 0.0446 0.5846 0.6291 1.0
C C18 4 0.1057 0.6609 0.9309 1.0
C C19 4 0.1384 0.0914 0.6240 1.0
C C20 4 0.1452 0.0006 0.7001 1.0
C C21 4 0.2647 0.5607 0.2566 1.0
C C22 4 0.3604 0.0565 0.6590 1.0
C C23 4 0.3745 0.5329 0.2379 1.0
C C24 4 0.3949 0.5534 0.8164 1.0
C C25 4 0.4648 0.0969 0.6260 1.0
C C26 4 0.4804 0.2081 0.9253 1.0
N N27 4 0.0419 0.2484 0.4950 1.0
N N28 4 0.2437 0.1157 0.6049 1.0
N N29 4 0.4242 0.1744 0.5458 1.0
Cl Cl30 4 0.1476 0.1768 0.3146 1.0
Cl Cl31 4 0.2908 0.0507 0.0335 1.0
O O32 4 0.0682 0.6790 0.5638 1.0
O O33 4 0.4755 0.7102 0.9827 1.0
]
|
[0.414,0.296,0.134,0.236,0.359,0.59,0.365,0.546,0.785,0.609,0.504,0.526,0.529,0.345,0.684,0.59,0.292,0.374,0.414,0.531,1.0,0.65,0.616,0.459,0.37,0.332,0.309,0.303,0.286,0.281,0.261,0.248,0.244,0.227,0.225,0.219,0.216,0.208,0.195,0.185]
|
COD
|
2227675
|
C18H16O3
|
data_[H64C72O12]
loop_
_atom_type_symbol
_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 [6.0209]
_cell_length_b [14.8550]
_cell_length_c [15.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H16(C6O)3]
_chemical_formula_sum '[H64 C72 O12]'
_cell_volume [1362.0314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0055 0.1497 0.2311 1.0
H H1 4 0.0106 0.6487 0.7205 1.0
H H2 4 0.0333 0.1808 0.0724 1.0
H H3 4 0.0760 0.5751 0.8528 1.0
H H4 4 0.1545 0.1122 0.0110 1.0
H H5 4 0.1741 0.0868 0.5334 1.0
H H6 4 0.2118 0.1149 0.1117 1.0
H H7 4 0.2486 0.5574 0.5929 1.0
H H8 4 0.2781 0.1095 0.3869 1.0
H H9 4 0.3090 0.2349 0.7977 1.0
H H10 4 0.3154 0.7150 0.9559 1.0
H H11 4 0.3439 0.5173 0.7398 1.0
H H12 4 0.3765 0.6299 0.5383 1.0
H H13 4 0.3808 0.6340 0.6412 1.0
H H14 4 0.4034 0.0249 0.4262 1.0
H H15 4 0.4370 0.7454 0.8147 1.0
C C16 4 0.0520 0.1095 0.6546 1.0
C C17 4 0.0908 0.1535 0.7341 1.0
C C18 4 0.0953 0.1214 0.0686 1.0
C C19 4 0.1249 0.6161 0.2677 1.0
C C20 4 0.1884 0.5639 0.3386 1.0
C C21 4 0.2028 0.1162 0.5862 1.0
C C22 4 0.2276 0.6657 0.1104 1.0
C C23 4 0.2621 0.6173 0.1934 1.0
C C24 4 0.2826 0.2049 0.7451 1.0
C C25 4 0.3787 0.5947 0.5912 1.0
C C26 4 0.3877 0.5115 0.3350 1.0
C C27 4 0.3981 0.1672 0.5964 1.0
C C28 4 0.4224 0.0818 0.3959 1.0
C C29 4 0.4225 0.6437 0.0535 1.0
C C30 4 0.4341 0.6781 0.9717 1.0
C C31 4 0.4347 0.2114 0.6772 1.0
C C32 4 0.4591 0.5687 0.1904 1.0
C C33 4 0.4758 0.0152 0.2383 1.0
O O34 4 0.0704 0.7148 0.0904 1.0
O O35 4 0.0751 0.5559 0.4152 1.0
O O36 4 0.4268 0.0390 0.9072 1.0
]
|
[0.623,0.267,0.266,0.486,0.289,0.249,0.289,0.321,0.274,0.329,0.933,0.475,0.54,0.977,0.482,0.831,0.651,0.914,0.988,0.259,1.0,0.99,0.853,0.766,0.757,0.733,0.725,0.693,0.667,0.663,0.566,0.566,0.549,0.535,0.506,0.5,0.481,0.465,0.464,0.431]
|
COD
|
2018620
|
C12H18O3S2
|
data_[H72C48S8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6089]
_cell_length_b [6.7055]
_cell_length_c [14.2492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C12S2O3]
_chemical_formula_sum '[H72 C48 S8 O12]'
_cell_volume [1391.9304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0129 0.1965 0.4196 1.0
H H1 4 0.0372 0.1632 0.0136 1.0
H H2 4 0.0402 0.7256 0.7824 1.0
H H3 4 0.1155 0.6204 0.2817 1.0
H H4 4 0.1265 0.1584 0.2000 1.0
H H5 4 0.1316 0.7430 0.8758 1.0
H H6 4 0.1380 0.1733 0.8843 1.0
H H7 4 0.1597 0.0291 0.9771 1.0
H H8 4 0.2312 0.5220 0.8276 1.0
H H9 4 0.2980 0.7025 0.1159 1.0
H H10 4 0.3107 0.5417 0.3392 1.0
H H11 4 0.3730 0.0744 0.9349 1.0
H H12 4 0.3852 0.5083 0.8533 1.0
H H13 4 0.3979 0.6596 0.1918 1.0
H H14 4 0.4123 0.6101 0.3959 1.0
H H15 4 0.4135 0.5785 0.5953 1.0
H H16 4 0.4349 0.1783 0.2465 1.0
H H17 4 0.4521 0.7351 0.0561 1.0
C C18 4 0.0631 0.2390 0.9722 1.0
C C19 4 0.0865 0.6842 0.3229 1.0
C C20 4 0.1110 0.0992 0.9252 1.0
C C21 4 0.1884 0.1634 0.2089 1.0
C C22 4 0.2176 0.2206 0.6450 1.0
C C23 4 0.2513 0.0559 0.2856 1.0
C C24 4 0.3106 0.2170 0.6600 1.0
C C25 4 0.3432 0.0626 0.3006 1.0
C C26 4 0.3586 0.5546 0.4039 1.0
C C27 4 0.3587 0.6573 0.1214 1.0
C C28 4 0.3728 0.1750 0.2372 1.0
C C29 4 0.3973 0.7066 0.5620 1.0
S S30 4 0.1397 0.0725 0.5486 1.0
S S31 4 0.3521 0.0944 0.5723 1.0
O O32 4 0.0457 0.5384 0.3649 1.0
O O33 4 0.3288 0.6823 0.4656 1.0
O O34 4 0.4496 0.1582 0.5999 1.0
]
|
[0.282,0.625,0.608,0.292,0.345,0.326,0.448,0.412,0.235,0.761,0.176,0.794,0.89,0.164,0.464,0.754,0.235,0.282,0.309,0.513,1.0,0.728,0.674,0.321,0.278,0.264,0.221,0.213,0.206,0.201,0.199,0.179,0.166,0.163,0.162,0.148,0.14,0.138,0.134,0.131]
|
COD
|
2210749
|
C9H5Cl3N2O
|
data_[H20C36N8Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9010]
_cell_length_b [14.9870]
_cell_length_c [9.8316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C9N2Cl3O]
_chemical_formula_sum '[H20 C36 N8 Cl12 O4]'
_cell_volume [1060.0716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0045 0.6996 0.0219 1.0
H H1 4 0.0106 0.0970 0.4525 1.0
H H2 4 0.2803 0.5753 0.3694 1.0
H H3 4 0.3789 0.5229 0.8592 1.0
H H4 4 0.4399 0.6782 0.5499 1.0
C C5 4 0.0253 0.1252 0.6587 1.0
C C6 4 0.0428 0.6409 0.0042 1.0
C C7 4 0.1395 0.0782 0.8790 1.0
C C8 4 0.2335 0.0152 0.0021 1.0
C C9 4 0.2656 0.0291 0.1515 1.0
C C10 4 0.3010 0.5641 0.4681 1.0
C C11 4 0.3604 0.5327 0.7606 1.0
C C12 4 0.3967 0.6259 0.5755 1.0
C C13 4 0.4276 0.6092 0.7221 1.0
N N14 4 0.0915 0.1591 0.8926 1.0
N N15 4 0.0991 0.0540 0.7326 1.0
Cl Cl16 4 0.1868 0.1235 0.2089 1.0
Cl Cl17 4 0.2886 0.6331 0.0894 1.0
Cl Cl18 4 0.4438 0.1844 0.6394 1.0
O O19 4 0.0136 0.1914 0.7444 1.0
]
|
[0.283,0.447,0.363,0.43,0.272,0.244,0.24,0.414,0.305,0.339,0.259,0.695,0.286,0.907,0.24,0.344,0.666,0.283,0.563,0.333,1.0,0.484,0.319,0.296,0.285,0.244,0.217,0.188,0.175,0.167,0.16,0.147,0.135,0.134,0.132,0.131,0.127,0.126,0.124,0.124]
|
COD
|
2221154
|
C19H25NO6
|
data_[H50C38N2O12]
loop_
_atom_type_symbol
_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 [11.8012]
_cell_length_b [6.0019]
_cell_length_c [13.7021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H25C19NO6]
_chemical_formula_sum '[H50 C38 N2 O12]'
_cell_volume [966.6392]
_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 0.0012 0.2294 0.1004 1.0
H H1 2 0.0403 0.4734 0.5854 1.0
H H2 2 0.0423 0.3385 0.8679 1.0
H H3 2 0.0655 0.6285 0.4980 1.0
H H4 2 0.0841 0.2001 0.7242 1.0
H H5 2 0.1455 0.8985 0.0106 1.0
H H6 2 0.1738 0.0280 0.3479 1.0
H H7 2 0.1830 0.2326 0.5144 1.0
H H8 2 0.2058 0.4375 0.2099 1.0
H H9 2 0.2119 0.6103 0.8646 1.0
H H10 2 0.2283 0.5754 0.9792 1.0
H H11 2 0.2656 0.8576 0.3913 1.0
H H12 2 0.2738 0.7956 0.6502 1.0
H H13 2 0.2837 0.4860 0.3063 1.0
H H14 2 0.2857 0.9922 0.2963 1.0
H H15 2 0.3076 0.6048 0.2084 1.0
H H16 2 0.3218 0.0378 0.0765 1.0
H H17 2 0.3649 0.2582 0.0307 1.0
H H18 2 0.3674 0.0623 0.7881 1.0
H H19 2 0.3711 0.1211 0.5249 1.0
H H20 2 0.3931 0.2728 0.8542 1.0
H H21 2 0.4473 0.0545 0.0481 1.0
H H22 2 0.4623 0.6795 0.6624 1.0
H H23 2 0.4767 0.0693 0.8620 1.0
H H24 2 0.4905 0.8485 0.4058 1.0
C C25 2 0.0155 0.7319 0.1583 1.0
C C26 2 0.0169 0.1276 0.7472 1.0
C C27 2 0.0374 0.8679 0.8842 1.0
C C28 2 0.0411 0.8891 0.7748 1.0
C C29 2 0.0865 0.5973 0.5667 1.0
C C30 2 0.1539 0.8778 0.9407 1.0
C C31 2 0.1722 0.7382 0.2700 1.0
C C32 2 0.2096 0.5296 0.5793 1.0
C C33 2 0.2295 0.9206 0.3320 1.0
C C34 2 0.2320 0.6834 0.9269 1.0
C C35 2 0.2392 0.3262 0.5434 1.0
C C36 2 0.2493 0.5495 0.2465 1.0
C C37 2 0.2925 0.6590 0.6239 1.0
C C38 2 0.3326 0.0127 0.9291 1.0
C C39 2 0.3520 0.2589 0.5498 1.0
C C40 2 0.3701 0.0986 0.0303 1.0
C C41 2 0.3984 0.1133 0.8513 1.0
C C42 2 0.4060 0.5900 0.6310 1.0
C C43 2 0.4337 0.3922 0.5919 1.0
N N44 2 0.0605 0.7232 0.7219 1.0
O O45 2 0.0290 0.5554 0.0907 1.0
O O46 2 0.0609 0.7884 0.6231 1.0
O O47 2 0.0798 0.6561 0.3204 1.0
O O48 2 0.1198 0.8375 0.1828 1.0
O O49 2 0.2152 0.0609 0.9049 1.0
O O50 2 0.3405 0.7785 0.9294 1.0
]
|
[0.693,0.309,0.911,0.518,0.717,0.891,0.239,0.291,0.44,0.375,0.362,0.624,0.893,0.526,0.29,0.339,0.56,0.498,0.362,0.339,1.0,0.917,0.915,0.869,0.849,0.839,0.754,0.693,0.691,0.663,0.623,0.614,0.587,0.563,0.559,0.525,0.523,0.522,0.494,0.487]
|
COD
|
2231950
|
C40H32Cl2O4
|
data_[H64C80Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9773]
_cell_length_b [12.6514]
_cell_length_c [12.9171]
_cell_angle_alpha [102.3870]
_cell_angle_beta [104.8990]
_cell_angle_gamma [103.3060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16C20ClO2]
_chemical_formula_sum '[H64 C80 Cl4 O8]'
_cell_volume [1614.0325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0054 0.7271 0.1265 1.0
H H1 2 0.0524 0.2308 0.3570 1.0
H H2 2 0.0660 0.5184 0.8351 1.0
H H3 2 0.0738 0.9246 0.1991 1.0
H H4 2 0.0815 0.4289 0.5196 1.0
H H5 2 0.1233 0.1337 0.6932 1.0
H H6 2 0.1455 0.7731 0.6052 1.0
H H7 2 0.1524 0.9088 0.9740 1.0
H H8 2 0.1549 0.6354 0.0830 1.0
H H9 2 0.1680 0.0168 0.4948 1.0
H H10 2 0.1692 0.9034 0.4119 1.0
H H11 2 0.1883 0.0911 0.8617 1.0
H H12 2 0.2179 0.4423 0.2075 1.0
H H13 2 0.2359 0.3039 0.6730 1.0
H H14 2 0.2725 0.6538 0.8919 1.0
H H15 2 0.2877 0.5659 0.5765 1.0
H H16 2 0.2881 0.0181 0.4459 1.0
H H17 2 0.2898 0.0298 0.2259 1.0
H H18 2 0.2984 0.5218 0.1511 1.0
H H19 2 0.3070 0.4423 0.3977 1.0
H H20 2 0.3278 0.2371 0.1019 1.0
H H21 2 0.3319 0.5570 0.2842 1.0
H H22 2 0.3497 0.9150 0.9352 1.0
H H23 2 0.3530 0.1246 0.0382 1.0
H H24 2 0.3545 0.3588 0.5382 1.0
H H25 2 0.3700 0.7396 0.1068 1.0
H H26 2 0.3773 0.8817 0.3941 1.0
H H27 2 0.4127 0.4328 0.8228 1.0
H H28 2 0.4501 0.0313 0.7411 1.0
H H29 2 0.4760 0.3920 0.9928 1.0
H H30 2 0.4766 0.0781 0.8730 1.0
H H31 2 0.4864 0.2298 0.6250 1.0
C C32 2 0.0296 0.7979 0.7022 1.0
C C33 2 0.0335 0.8377 0.8119 1.0
C C34 2 0.0548 0.4628 0.6721 1.0
C C35 2 0.0934 0.7698 0.1376 1.0
C C36 2 0.1110 0.5285 0.7825 1.0
C C37 2 0.1200 0.4754 0.5950 1.0
C C38 2 0.1341 0.8869 0.1804 1.0
C C39 2 0.1470 0.8006 0.6801 1.0
C C40 2 0.1514 0.8814 0.8992 1.0
C C41 2 0.1820 0.7158 0.1114 1.0
C C42 2 0.1956 0.1862 0.7540 1.0
C C43 2 0.2242 0.9726 0.4723 1.0
C C44 2 0.2334 0.6091 0.8158 1.0
C C45 2 0.2340 0.1613 0.8545 1.0
C C46 2 0.2426 0.5570 0.6292 1.0
C C47 2 0.2620 0.2870 0.7421 1.0
C C48 2 0.2626 0.9495 0.1961 1.0
C C49 2 0.2676 0.8433 0.7668 1.0
C C50 2 0.2680 0.8844 0.8758 1.0
C C51 2 0.3005 0.6260 0.7397 1.0
C C52 2 0.3045 0.4931 0.2163 1.0
C C53 2 0.3103 0.7778 0.1259 1.0
C C54 2 0.3385 0.2373 0.9447 1.0
C C55 2 0.3518 0.8956 0.1684 1.0
C C56 2 0.3621 0.3944 0.3952 1.0
C C57 2 0.3665 0.3633 0.8308 1.0
C C58 2 0.3679 0.8717 0.5493 1.0
C C59 2 0.3763 0.2080 0.0531 1.0
C C60 2 0.3893 0.3440 0.4784 1.0
C C61 2 0.3960 0.8351 0.7487 1.0
C C62 2 0.4043 0.3388 0.9318 1.0
C C63 2 0.4072 0.8493 0.4520 1.0
C C64 2 0.4079 0.8222 0.6317 1.0
C C65 2 0.4142 0.3769 0.3051 1.0
C C66 2 0.4298 0.7234 0.7763 1.0
C C67 2 0.4686 0.2702 0.4769 1.0
C C68 2 0.4869 0.3016 0.2983 1.0
C C69 2 0.4873 0.7820 0.4400 1.0
C C70 2 0.4875 0.7509 0.6168 1.0
C C71 2 0.4911 0.9620 0.1839 1.0
Cl Cl72 2 0.1009 0.6368 0.3702 1.0
Cl Cl73 2 0.1132 0.1674 0.1582 1.0
O O74 2 0.2932 0.9428 0.5656 1.0
O O75 2 0.3994 0.4322 0.2253 1.0
O O76 2 0.4844 0.7415 0.8930 1.0
O O77 2 0.4940 0.0727 0.1729 1.0
]
|
[0.294,0.287,0.268,0.26,0.241,0.237,0.284,0.285,0.248,0.217,0.223,0.236,0.165,0.131,0.538,0.335,0.099,0.558,0.218,0.32,1.0,0.664,0.656,0.586,0.509,0.509,0.504,0.452,0.448,0.417,0.385,0.37,0.366,0.36,0.355,0.35,0.334,0.299,0.285,0.269]
|
COD
|
2237748
|
C12H24O4Sn
|
data_[Sn4H96C48O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1039]
_cell_length_b [15.3928]
_cell_length_c [16.5359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnH24(C3O)4]
_chemical_formula_sum '[Sn4 H96 C48 O16]'
_cell_volume [1492.7403]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0937 0.2042 0.7851 1.0
H H1 4 0.0086 0.5565 0.6072 1.0
H H2 4 0.0309 0.6099 0.0027 1.0
H H3 4 0.0650 0.6464 0.4135 1.0
H H4 4 0.0883 0.1341 0.9572 1.0
H H5 4 0.1243 0.5567 0.0886 1.0
H H6 4 0.1327 0.0966 0.2654 1.0
H H7 4 0.1360 0.7445 0.4010 1.0
H H8 4 0.1919 0.6689 0.3434 1.0
H H9 4 0.2091 0.0409 0.9717 1.0
H H10 4 0.2092 0.0064 0.7944 1.0
H H11 4 0.2541 0.0764 0.1932 1.0
H H12 4 0.2607 0.2038 0.6211 1.0
H H13 4 0.2716 0.6347 0.0667 1.0
H H14 4 0.3309 0.0039 0.4121 1.0
H H15 4 0.3459 0.2001 0.1085 1.0
H H16 4 0.3886 0.1285 0.2758 1.0
H H17 4 0.4031 0.6733 0.6047 1.0
H H18 4 0.4107 0.6100 0.5287 1.0
H H19 4 0.4314 0.5098 0.3713 1.0
H H20 4 0.4452 0.0519 0.7950 1.0
H H21 4 0.4514 0.5886 0.9354 1.0
H H22 4 0.4625 0.2020 0.9614 1.0
H H23 4 0.4652 0.2466 0.6922 1.0
H H24 4 0.4883 0.5344 0.8577 1.0
C C25 4 0.0000 0.6765 0.1060 1.0
C C26 4 0.0817 0.6897 0.3722 1.0
C C27 4 0.1168 0.6141 0.0622 1.0
C C28 4 0.1297 0.0831 0.9292 1.0
C C29 4 0.1491 0.2044 0.1923 1.0
C C30 4 0.1758 0.5927 0.8318 1.0
C C31 4 0.2391 0.1188 0.2355 1.0
C C32 4 0.2866 0.1108 0.8760 1.0
C C33 4 0.3206 0.2419 0.1497 1.0
C C34 4 0.3486 0.0329 0.8301 1.0
C C35 4 0.3791 0.5492 0.8892 1.0
C C36 4 0.4968 0.6528 0.5691 1.0
O O37 4 0.0172 0.0896 0.6576 1.0
O O38 4 0.1313 0.7258 0.1636 1.0
O O39 4 0.2094 0.1811 0.4089 1.0
O O40 4 0.2111 0.6372 0.7695 1.0
]
|
[0.179,0.168,0.124,0.434,0.128,0.249,0.318,0.406,0.453,0.474,0.336,0.504,0.49,0.623,0.499,0.211,0.391,0.446,0.548,0.483,1.0,0.899,0.801,0.721,0.63,0.571,0.562,0.556,0.481,0.47,0.468,0.452,0.439,0.439,0.417,0.416,0.378,0.358,0.342,0.339]
|
COD
|
2207273
|
C15H14N2O3
|
data_[H112C120N16O24]
loop_
_atom_type_symbol
_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 [7.5209]
_cell_length_b [19.2210]
_cell_length_c [18.9710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C15N2O3]
_chemical_formula_sum '[H112 C120 N16 O24]'
_cell_volume [2726.0546]
_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 0.0003 0.1825 0.1391 1.0
H H1 4 0.0076 0.6283 0.7014 1.0
H H2 4 0.0353 0.6606 0.0872 1.0
H H3 4 0.0471 0.0601 0.1361 1.0
H H4 4 0.0504 0.5493 0.6341 1.0
H H5 4 0.0588 0.2050 0.6064 1.0
H H6 4 0.0681 0.5263 0.8038 1.0
H H7 4 0.0762 0.1091 0.5335 1.0
H H8 4 0.1056 0.1688 0.3116 1.0
H H9 4 0.1082 0.5288 0.1200 1.0
H H10 4 0.1197 0.2258 0.7548 1.0
H H11 4 0.1685 0.7428 0.5435 1.0
H H12 4 0.2288 0.1028 0.5964 1.0
H H13 4 0.2456 0.0637 0.5250 1.0
H H14 4 0.2679 0.0074 0.9508 1.0
H H15 4 0.3063 0.7326 0.8897 1.0
H H16 4 0.3361 0.5598 0.4154 1.0
H H17 4 0.3717 0.1116 0.0204 1.0
H H18 4 0.3978 0.7005 0.2990 1.0
H H19 4 0.4160 0.6516 0.9755 1.0
H H20 4 0.4217 0.1011 0.2890 1.0
H H21 4 0.4223 0.5597 0.7860 1.0
H H22 4 0.4424 0.0101 0.9126 1.0
H H23 4 0.4692 0.6978 0.5322 1.0
H H24 4 0.4710 0.1277 0.8012 1.0
H H25 4 0.4865 0.0593 0.1803 1.0
H H26 4 0.4892 0.2466 0.7956 1.0
H H27 4 0.4935 0.6247 0.0846 1.0
C C28 4 0.0146 0.6708 0.6783 1.0
C C29 4 0.0309 0.7031 0.1104 1.0
C C30 4 0.0537 0.2080 0.3295 1.0
C C31 4 0.0620 0.2290 0.7956 1.0
C C32 4 0.0863 0.1907 0.1084 1.0
C C33 4 0.1027 0.6751 0.6175 1.0
C C34 4 0.1100 0.7389 0.5840 1.0
C C35 4 0.1211 0.2418 0.5888 1.0
C C36 4 0.1313 0.0649 0.1041 1.0
C C37 4 0.1476 0.5114 0.2248 1.0
C C38 4 0.1776 0.1348 0.0830 1.0
C C39 4 0.1892 0.5352 0.1602 1.0
C C40 4 0.1931 0.6141 0.5878 1.0
C C41 4 0.2030 0.1051 0.5458 1.0
C C42 4 0.2476 0.2291 0.5434 1.0
C C43 4 0.2720 0.5197 0.2852 1.0
C C44 4 0.2917 0.5946 0.9036 1.0
C C45 4 0.3087 0.1484 0.0376 1.0
C C46 4 0.3255 0.5101 0.4117 1.0
C C47 4 0.3451 0.2153 0.0184 1.0
C C48 4 0.3483 0.7112 0.8508 1.0
C C49 4 0.3518 0.5687 0.1541 1.0
C C50 4 0.3540 0.6395 0.8469 1.0
C C51 4 0.3940 0.5962 0.0860 1.0
C C52 4 0.4049 0.7488 0.2970 1.0
C C53 4 0.4196 0.6080 0.7893 1.0
C C54 4 0.4319 0.5532 0.2797 1.0
C C55 4 0.4709 0.5780 0.2144 1.0
C C56 4 0.4718 0.7196 0.7403 1.0
C C57 4 0.4812 0.6487 0.7367 1.0
N N58 4 0.1328 0.5514 0.6061 1.0
N N59 4 0.1996 0.0099 0.0810 1.0
N N60 4 0.2972 0.5817 0.0287 1.0
N N61 4 0.3473 0.6158 0.9696 1.0
O O62 4 0.0102 0.5194 0.7652 1.0
O O63 4 0.1989 0.5423 0.8909 1.0
O O64 4 0.2210 0.0076 0.8464 1.0
O O65 4 0.2907 0.1648 0.5195 1.0
O O66 4 0.3140 0.6208 0.5494 1.0
O O67 4 0.4736 0.2326 0.9760 1.0
]
|
[0.284,0.244,0.512,0.216,0.294,0.295,0.253,0.24,0.272,0.213,0.2,0.17,0.459,0.498,0.481,0.337,0.233,0.306,0.26,0.436,1.0,0.871,0.264,0.207,0.183,0.175,0.167,0.164,0.161,0.145,0.143,0.141,0.137,0.115,0.112,0.105,0.103,0.098,0.097,0.095]
|
COD
|
2224224
|
C5H7N3O6Se
|
data_[H112C80Se16N48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0920]
_cell_length_b [13.4160]
_cell_length_c [30.1490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H7C5Se(NO2)3]
_chemical_formula_sum '[H112 C80 Se16 N48 O96]'
_cell_volume [3677.5229]
_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 0.0461 0.0430 0.3809 1.0
H H1 8 0.0471 0.5028 0.9259 1.0
H H2 8 0.0626 0.0874 0.1503 1.0
H H3 8 0.0920 0.5368 0.5296 1.0
H H4 8 0.0936 0.1963 0.0110 1.0
H H5 8 0.0960 0.2389 0.9093 1.0
H H6 8 0.1167 0.6313 0.7206 1.0
H H7 8 0.1237 0.1231 0.7909 1.0
H H8 8 0.1503 0.6299 0.2659 1.0
H H9 8 0.1541 0.7379 0.5970 1.0
H H10 8 0.1641 0.0413 0.5389 1.0
H H11 8 0.1660 0.6517 0.8294 1.0
H H12 8 0.1712 0.6975 0.8744 1.0
H H13 8 0.1864 0.5780 0.1570 1.0
C C14 8 0.0523 0.2162 0.8833 1.0
C C15 8 0.0552 0.0275 0.0881 1.0
C C16 8 0.0746 0.6518 0.6940 1.0
Se Se17 8 0.0900 0.7075 0.9877 1.0
C C18 8 0.0953 0.7170 0.6205 1.0
C C19 8 0.1198 0.0620 0.1273 1.0
Se Se20 8 0.1332 0.0737 0.2718 1.0
C C21 8 0.1366 0.5121 0.5551 1.0
C C22 8 0.1403 0.1815 0.8485 1.0
C C23 8 0.1453 0.5211 0.0960 1.0
C C24 8 0.1590 0.6854 0.6608 1.0
C C25 8 0.2316 0.5571 0.1309 1.0
N N26 8 0.0007 0.5204 0.0964 1.0
N N27 8 0.0710 0.1481 0.8118 1.0
N N28 8 0.1047 0.5295 0.4162 1.0
N N29 8 0.1804 0.1851 0.6653 1.0
N N30 8 0.2158 0.0152 0.5598 1.0
N N31 8 0.2158 0.6763 0.8511 1.0
O O32 8 0.0015 0.1065 0.5084 1.0
O O33 8 0.0188 0.1974 0.9958 1.0
O O34 8 0.0259 0.0824 0.2293 1.0
O O35 8 0.0540 0.1107 0.3161 1.0
O O36 8 0.1084 0.2082 0.6330 1.0
O O37 8 0.1285 0.1581 0.7006 1.0
O O38 8 0.1455 0.7336 0.9390 1.0
O O39 8 0.1601 0.5021 0.4509 1.0
O O40 8 0.1750 0.5569 0.3842 1.0
O O41 8 0.2033 0.5362 0.7754 1.0
O O42 8 0.2207 0.7113 0.0243 1.0
O O43 8 0.2301 0.6563 0.2612 1.0
]
|
[0.245,0.297,0.302,0.238,0.44,0.273,0.397,0.311,0.262,0.338,0.13,0.249,0.16,0.74,0.538,0.384,0.22,0.479,0.608,0.294,1.0,0.852,0.581,0.455,0.446,0.417,0.395,0.383,0.381,0.329,0.255,0.246,0.21,0.198,0.194,0.188,0.179,0.177,0.174,0.166]
|
COD
|
2020541
|
C66H69EuO12
|
data_[Eu2H138C132O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [13.3716]
_cell_length_b [13.5971]
_cell_length_c [17.7021]
_cell_angle_alpha [93.0794]
_cell_angle_beta [92.9949]
_cell_angle_gamma [118.4751]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuH69(C11O2)6]
_chemical_formula_sum '[Eu2 H138 C132 O24]'
_cell_volume [2813.9250]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.1598 0.6228 0.2819 1.0
H H1 2 0.0066 0.8589 0.5550 1.0
H H2 2 0.0092 0.3838 0.0748 1.0
H H3 2 0.0220 0.5860 0.7910 1.0
H H4 2 0.0260 0.3218 0.8454 1.0
H H5 2 0.0267 0.3037 0.3284 1.0
H H6 2 0.0268 0.6999 0.0742 1.0
H H7 2 0.0295 0.2780 0.0588 1.0
H H8 2 0.0354 0.4247 0.8994 1.0
H H9 2 0.0400 0.1148 0.2256 1.0
H H10 2 0.0530 0.4550 0.3878 1.0
H H11 2 0.0760 0.6120 0.5081 1.0
H H12 2 0.0770 0.3470 0.1752 1.0
H H13 2 0.0846 0.9280 0.1203 1.0
H H14 2 0.0954 0.0748 0.7993 1.0
H H15 2 0.0960 0.7408 0.9290 1.0
H H16 2 0.0971 0.2065 0.7208 1.0
H H17 2 0.1101 0.4109 0.5802 1.0
H H18 2 0.1126 0.3371 0.4033 1.0
H H19 2 0.1173 0.1166 0.5540 1.0
H H20 2 0.1412 0.1180 0.9977 1.0
H H21 2 0.1413 0.9259 0.9974 1.0
H H22 2 0.1420 0.4852 0.7489 1.0
H H23 2 0.1444 0.9568 0.6565 1.0
H H24 2 0.1590 0.7340 0.1550 1.0
H H25 2 0.1617 0.3688 0.3224 1.0
H H26 2 0.1708 0.6075 0.7258 1.0
H H27 2 0.1714 0.9437 0.8382 1.0
H H28 2 0.1738 0.0385 0.4099 1.0
H H29 2 0.1754 0.1703 0.3299 1.0
H H30 2 0.1830 0.1563 0.1293 1.0
H H31 2 0.1867 0.5881 0.8130 1.0
H H32 2 0.1901 0.7949 0.7827 1.0
H H33 2 0.1953 0.2660 0.9207 1.0
H H34 2 0.2027 0.7418 0.6040 1.0
H H35 2 0.2087 0.9534 0.2259 1.0
H H36 2 0.2215 0.5987 0.0459 1.0
H H37 2 0.2314 0.6405 0.6078 1.0
H H38 2 0.2454 0.7021 0.5315 1.0
H H39 2 0.2510 0.3953 0.7380 1.0
H H40 2 0.2526 0.7140 0.9473 1.0
H H41 2 0.2565 0.8943 0.4216 1.0
H H42 2 0.2731 0.3407 0.1839 1.0
H H43 2 0.2892 0.4515 0.9747 1.0
H H44 2 0.2991 0.5060 0.5502 1.0
H H45 2 0.3032 0.2117 0.5193 1.0
H H46 2 0.3210 0.9449 0.9810 1.0
H H47 2 0.3269 0.2775 0.7044 1.0
H H48 2 0.3319 0.1233 0.8572 1.0
H H49 2 0.3374 0.0234 0.6419 1.0
H H50 2 0.3465 0.5391 0.8354 1.0
H H51 2 0.3474 0.5728 0.4353 1.0
H H52 2 0.3664 0.8219 0.7480 1.0
H H53 2 0.3690 0.7410 0.3623 1.0
H H54 2 0.3788 0.5620 0.3504 1.0
H H55 2 0.3930 0.9938 0.5229 1.0
H H56 2 0.3961 0.4070 0.5191 1.0
H H57 2 0.4124 0.1731 0.2006 1.0
H H58 2 0.4153 0.2094 0.0396 1.0
H H59 2 0.4343 0.8105 0.9042 1.0
H H60 2 0.4427 0.3345 0.2737 1.0
H H61 2 0.4458 0.9691 0.0866 1.0
H H62 2 0.4471 0.3289 0.9430 1.0
H H63 2 0.4634 0.6684 0.4076 1.0
H H64 2 0.4655 0.0457 0.3906 1.0
H H65 2 0.4804 0.3502 0.4055 1.0
H H66 2 0.4814 0.4311 0.1045 1.0
H H67 2 0.4914 0.8498 0.1750 1.0
H H68 2 0.4934 0.2062 0.4629 1.0
H H69 2 0.4993 0.6919 0.2364 1.0
C C70 2 0.0128 0.6550 0.1178 1.0
C C71 2 0.0144 0.6935 0.9136 1.0
C C72 2 0.0305 0.8121 0.4071 1.0
C C73 2 0.0377 0.9016 0.3538 1.0
C C74 2 0.0397 0.0609 0.2578 1.0
C C75 2 0.0405 0.0514 0.7567 1.0
C C76 2 0.0415 0.1298 0.7097 1.0
C C77 2 0.0551 0.7246 0.3635 1.0
C C78 2 0.0851 0.8861 0.5480 1.0
C C79 2 0.0934 0.2533 0.5713 1.0
C C80 2 0.1004 0.3606 0.3538 1.0
C C81 2 0.1168 0.8674 0.4771 1.0
C C82 2 0.1186 0.0147 0.3675 1.0
C C83 2 0.1195 0.0936 0.3197 1.0
C C84 2 0.1402 0.5545 0.7646 1.0
C C85 2 0.1493 0.3699 0.5690 1.0
C C86 2 0.1534 0.1958 0.5528 1.0
C C87 2 0.1585 0.9372 0.1134 1.0
C C88 2 0.1675 0.9444 0.6087 1.0
C C89 2 0.1795 0.1935 0.0198 1.0
C C90 2 0.1917 0.9352 0.0403 1.0
C C91 2 0.2001 0.6769 0.5751 1.0
C C92 2 0.2036 0.2163 0.0978 1.0
C C93 2 0.2113 0.2812 0.9743 1.0
C C94 2 0.2324 0.9523 0.1763 1.0
C C95 2 0.2329 0.9074 0.4691 1.0
C C96 2 0.2435 0.9554 0.8238 1.0
C C97 2 0.2550 0.8675 0.7912 1.0
C C98 2 0.2579 0.3264 0.1303 1.0
C C99 2 0.2617 0.4266 0.5504 1.0
C C100 2 0.2646 0.2525 0.5327 1.0
C C101 2 0.2669 0.3919 0.0066 1.0
C C102 2 0.2817 0.9842 0.6003 1.0
C C103 2 0.2889 0.5648 0.1806 1.0
C C104 2 0.2904 0.4166 0.0853 1.0
C C105 2 0.2953 0.6366 0.0282 1.0
C C106 2 0.2981 0.9469 0.0307 1.0
C C107 2 0.3139 0.7058 0.9699 1.0
C C108 2 0.3143 0.9659 0.5296 1.0
C C109 2 0.3194 0.3680 0.5320 1.0
C C110 2 0.3207 0.4067 0.7631 1.0
C C111 2 0.3390 0.0617 0.8356 1.0
C C112 2 0.3421 0.9659 0.1675 1.0
C C113 2 0.3579 0.5382 0.1221 1.0
C C114 2 0.3603 0.8836 0.7706 1.0
C C115 2 0.3665 0.3377 0.7428 1.0
C C116 2 0.3728 0.9618 0.0940 1.0
C C117 2 0.3770 0.8854 0.2873 1.0
C C118 2 0.3779 0.4922 0.8203 1.0
C C119 2 0.3832 0.6145 0.3922 1.0
C C120 2 0.3839 0.6220 0.0613 1.0
C C121 2 0.4216 0.7631 0.9442 1.0
C C122 2 0.4246 0.9893 0.2384 1.0
C C123 2 0.4291 0.1793 0.2540 1.0
C C124 2 0.4358 0.0917 0.2879 1.0
C C125 2 0.4439 0.0776 0.8159 1.0
C C126 2 0.4466 0.2753 0.2976 1.0
C C127 2 0.4567 0.9886 0.7827 1.0
C C128 2 0.4602 0.1038 0.3663 1.0
C C129 2 0.4697 0.2852 0.3756 1.0
C C130 2 0.4701 0.3559 0.7782 1.0
C C131 2 0.4707 0.5566 0.1651 1.0
C C132 2 0.4768 0.1997 0.4095 1.0
C C133 2 0.4807 0.5101 0.8560 1.0
C C134 2 0.4895 0.2493 0.0228 1.0
C C135 2 0.4916 0.6799 0.0352 1.0
O O136 2 0.0062 0.3045 0.1655 1.0
O O137 2 0.0264 0.5297 0.7734 1.0
O O138 2 0.0294 0.7015 0.2931 1.0
O O139 2 0.0841 0.5987 0.5489 1.0
O O140 2 0.0995 0.6746 0.4001 1.0
O O141 2 0.1006 0.4655 0.3645 1.0
O O142 2 0.1196 0.6720 0.1530 1.0
O O143 2 0.2049 0.4871 0.2095 1.0
O O144 2 0.2704 0.8192 0.2802 1.0
O O145 2 0.3187 0.6651 0.2000 1.0
O O146 2 0.3252 0.6730 0.3679 1.0
O O147 2 0.4464 0.8754 0.3314 1.0
]
|
[0.105,0.203,0.14,0.228,0.225,0.218,0.249,0.428,0.314,0.361,0.412,0.305,0.245,0.246,0.282,0.232,0.476,0.299,0.085,0.286,1.0,0.863,0.667,0.656,0.537,0.497,0.488,0.482,0.482,0.476,0.463,0.448,0.446,0.439,0.427,0.423,0.403,0.401,0.367,0.359]
|
COD
|
4120371
|
C100H80F24N8P4
|
data_[P4H80C100N8F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2801]
_cell_length_b [11.3689]
_cell_length_c [21.5399]
_cell_angle_alpha [78.6698]
_cell_angle_beta [84.9093]
_cell_angle_gamma [64.4988]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH20C25(NF3)2]
_chemical_formula_sum '[P4 H80 C100 N8 F24]'
_cell_volume [2227.8769]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0539 0.9329 0.1785 1.0
P P1 2 0.1107 0.3982 0.1281 1.0
H H2 2 0.0007 0.6472 0.6108 0.5
H H3 2 0.0043 0.1455 0.6185 0.5
H H4 2 0.0050 0.5486 0.2505 0.5
H H5 2 0.0064 0.4674 0.4762 0.5
H H6 2 0.0100 0.0504 0.3129 0.5
H H7 2 0.0141 0.7738 0.3965 0.5
H H8 2 0.0145 0.7426 0.0535 1.0
H H9 2 0.0148 0.2579 0.5180 0.5
H H10 2 0.0151 0.6552 0.4979 0.5
H H11 2 0.0156 0.2582 0.3005 0.5
H H12 2 0.0200 0.9710 0.3252 0.5
H H13 2 0.0202 0.1807 0.3105 0.5
H H14 2 0.0203 0.2730 0.3987 0.5
H H15 2 0.0387 0.2522 0.0150 1.0
H H16 2 0.0467 0.5921 0.2884 0.5
H H17 2 0.0493 0.1200 0.9951 1.0
H H18 2 0.0787 0.2946 0.7528 0.5
H H19 2 0.1447 0.5073 0.3896 0.5
H H20 2 0.1602 0.3874 0.7277 0.5
H H21 2 0.1621 0.3269 0.7836 0.5
H H22 2 0.2173 0.3161 0.9278 1.0
H H23 2 0.2232 0.5459 0.4811 0.5
H H24 2 0.2234 0.5675 0.8847 1.0
H H25 2 0.2255 0.6858 0.3347 0.5
H H26 2 0.2371 0.1268 0.8936 1.0
H H27 2 0.2430 0.6805 0.7851 1.0
H H28 2 0.2653 0.1790 0.5972 1.0
H H29 2 0.2733 0.7332 0.3052 0.5
H H30 2 0.2739 0.2674 0.4909 1.0
H H31 2 0.2798 0.0268 0.6833 1.0
H H32 2 0.2799 0.9532 0.7917 1.0
H H33 2 0.2838 0.6729 0.6851 1.0
H H34 2 0.2915 0.9303 0.5074 1.0
H H35 2 0.2983 0.0130 0.4005 1.0
H H36 2 0.3027 0.7630 0.5797 1.0
H H37 2 0.3072 0.2583 0.3843 1.0
H H38 2 0.3190 0.7262 0.3754 0.5
H H39 2 0.3209 0.9938 0.3016 1.0
H H40 2 0.3220 0.5098 0.1996 1.0
H H41 2 0.3245 0.4269 0.9797 1.0
H H42 2 0.3250 0.3494 0.2791 1.0
H H43 2 0.3279 0.0675 0.1938 1.0
H H44 2 0.3295 0.5885 0.4318 0.5
H H45 2 0.3339 0.0437 0.0742 1.0
H H46 2 0.3388 0.5940 0.3523 0.5
H H47 2 0.3507 0.6174 0.0998 1.0
H H48 2 0.3530 0.8514 0.0417 1.0
H H49 2 0.3673 0.7239 0.2469 0.5
H H50 2 0.3852 0.8853 0.8912 1.0
H H51 2 0.3984 0.2808 0.7979 0.5
H H52 2 0.4425 0.1716 0.1061 1.0
H H53 2 0.4572 0.5004 0.4955 0.5
H H54 2 0.4958 0.3625 0.9897 1.0
C C55 2 0.0003 0.9829 0.5906 0.5
C C56 2 0.0009 0.2673 0.3944 0.5
C C57 2 0.0049 0.8009 0.5446 0.5
C C58 2 0.0052 0.1081 0.5826 0.5
C C59 2 0.0055 0.9272 0.5362 0.5
C C60 2 0.0067 0.0875 0.3492 0.5
C C61 2 0.0078 0.7842 0.0088 1.0
C C62 2 0.0088 0.2121 0.3416 0.5
C C63 2 0.0106 0.4252 0.6771 0.5
C C64 2 0.0113 0.1744 0.5227 0.5
C C65 2 0.0115 0.9975 0.4749 0.5
C C66 2 0.0116 0.7415 0.4922 0.5
C C67 2 0.0125 0.1227 0.4671 0.5
C C68 2 0.0132 0.8119 0.4322 0.5
C C69 2 0.0133 0.9387 0.4219 0.5
C C70 2 0.0176 0.1890 0.4048 0.5
C C71 2 0.0177 0.0090 0.3611 0.5
C C72 2 0.0187 0.1338 0.3520 0.5
C C73 2 0.0212 0.3962 0.6627 0.5
C C74 2 0.0344 0.5007 0.5650 0.5
C C75 2 0.0473 0.5247 0.3833 0.5
C C76 2 0.0678 0.3811 0.7289 0.5
C C77 2 0.1517 0.7578 0.9834 1.0
C C78 2 0.1527 0.4004 0.6870 0.5
C C79 2 0.1771 0.4791 0.5739 0.5
C C80 2 0.2178 0.3444 0.7484 0.5
C C81 2 0.2374 0.4262 0.6353 0.5
C C82 2 0.2645 0.5077 0.5220 0.5
C C83 2 0.3090 0.2438 0.9266 1.0
C C84 2 0.3161 0.5513 0.8668 1.0
C C85 2 0.3207 0.1310 0.9065 1.0
C C86 2 0.3247 0.6632 0.3401 0.5
C C87 2 0.3276 0.6177 0.8075 1.0
C C88 2 0.3430 0.6800 0.3392 0.5
C C89 2 0.3559 0.1585 0.5763 1.0
C C90 2 0.3581 0.3164 0.7567 0.5
C C91 2 0.3608 0.0087 0.7078 1.0
C C92 2 0.3610 0.9651 0.7721 1.0
C C93 2 0.3611 0.2101 0.5129 1.0
C C94 2 0.3670 0.6870 0.6711 1.0
C C95 2 0.3783 0.7408 0.6083 1.0
C C96 2 0.3817 0.9061 0.4860 1.0
C C97 2 0.3838 0.3964 0.6444 0.5
C C98 2 0.3855 0.9561 0.4224 1.0
C C99 2 0.3863 0.6074 0.3974 0.5
C C100 2 0.3907 0.2720 0.3703 1.0
C C101 2 0.4011 0.3261 0.3076 1.0
C C102 2 0.4020 0.4812 0.5305 0.5
C C103 2 0.4039 0.0036 0.2832 1.0
C C104 2 0.4081 0.0469 0.2194 1.0
C C105 2 0.4098 0.6881 0.2877 0.5
C C106 2 0.4160 0.4943 0.1835 1.0
C C107 2 0.4190 0.3804 0.9598 1.0
C C108 2 0.4249 0.9699 0.0746 1.0
C C109 2 0.4304 0.2515 0.9449 1.0
C C110 2 0.4333 0.5576 0.1243 1.0
C C111 2 0.4363 0.8556 0.0550 1.0
C C112 2 0.4469 0.3389 0.7051 0.5
C C113 2 0.4540 0.0242 0.9052 1.0
C C114 2 0.4627 0.5933 0.7799 1.0
C C115 2 0.4676 0.4244 0.5915 0.5
C C116 2 0.4685 0.9066 0.8780 1.0
C C117 2 0.4767 0.6534 0.7138 1.0
C C118 2 0.4768 0.6613 0.3182 0.5
C C119 2 0.4792 0.0262 0.6785 1.0
C C120 2 0.4824 0.0767 0.6099 1.0
C C121 2 0.4926 0.1792 0.4806 1.0
C C122 2 0.4994 0.7628 0.5867 1.0
N N123 2 0.0095 0.5997 0.3857 0.5
N N124 2 0.2654 0.7333 0.9648 1.0
N N125 2 0.4156 0.3499 0.7030 0.5
N N126 2 0.4341 0.4639 0.8996 1.0
N N127 2 0.4742 0.9394 0.8074 1.0
F F128 2 0.0040 0.8763 0.2450 1.0
F F129 2 0.0055 0.6228 0.8220 1.0
F F130 2 0.0087 0.5414 0.9263 1.0
F F131 2 0.0612 0.9240 0.8119 1.0
F F132 2 0.0646 0.5408 0.1445 1.0
F F133 2 0.0685 0.0836 0.8547 1.0
F F134 2 0.1007 0.9904 0.1120 1.0
F F135 2 0.1570 0.2544 0.1134 1.0
F F136 2 0.1648 0.7907 0.1692 1.0
F F137 2 0.1714 0.9524 0.2126 1.0
F F138 2 0.2259 0.4210 0.0797 1.0
F F139 2 0.2293 0.3367 0.1828 1.0
]
|
[0.276,0.276,0.276,0.276,0.276,0.276,0.276,0.276,0.276,0.292,0.292,0.212,0.292,0.292,0.292,0.212,0.212,0.292,0.292,0.292,1.0,1.0,0.9,0.893,0.893,0.853,0.85,0.85,0.839,0.777,0.776,0.63,0.621,0.612,0.612,0.598,0.596,0.585,0.585,0.582]
|
COD
|
2207041
|
C19H18N4O8
|
data_[H36C38N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7779]
_cell_length_b [8.2973]
_cell_length_c [16.8830]
_cell_angle_alpha [87.8990]
_cell_angle_beta [79.0540]
_cell_angle_gamma [70.2760]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C19(NO2)4]
_chemical_formula_sum '[H36 C38 N8 O16]'
_cell_volume [1006.5260]
_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 0.0150 0.6410 0.8585 1.0
H H1 2 0.0711 0.1715 0.8045 1.0
H H2 2 0.0853 0.6017 0.0446 1.0
H H3 2 0.0950 0.0097 0.7527 1.0
H H4 2 0.1940 0.5280 0.4020 1.0
H H5 2 0.1950 0.0860 0.9790 1.0
H H6 2 0.2093 0.5599 0.9582 1.0
H H7 2 0.2530 0.0908 0.7402 1.0
H H8 2 0.2860 0.6360 0.7714 1.0
H H9 2 0.2930 0.6410 0.6311 1.0
H H10 2 0.2980 0.9420 0.6181 1.0
H H11 2 0.3008 0.5595 0.0333 1.0
H H12 2 0.3047 0.8214 0.1418 1.0
H H13 2 0.3184 0.7925 0.3731 1.0
H H14 2 0.4109 0.8050 0.2135 1.0
H H15 2 0.4435 0.6433 0.1598 1.0
H H16 2 0.4444 0.9077 0.3594 1.0
H H17 2 0.4679 0.2888 0.6272 1.0
C C18 2 0.0198 0.6438 0.8024 1.0
C C19 2 0.0298 0.6520 0.6391 1.0
C C20 2 0.0454 0.2411 0.4892 1.0
C C21 2 0.0934 0.1704 0.6151 1.0
C C22 2 0.1209 0.1149 0.7524 1.0
C C23 2 0.1349 0.3477 0.2281 1.0
C C24 2 0.1362 0.3419 0.3098 1.0
C C25 2 0.1801 0.6402 0.7503 1.0
C C26 2 0.1862 0.6426 0.6684 1.0
C C27 2 0.1930 0.6135 0.0098 1.0
C C28 2 0.2290 0.0197 0.5858 1.0
C C29 2 0.2601 0.9914 0.5033 1.0
C C30 2 0.2935 0.0022 0.9476 1.0
C C31 2 0.3054 0.8326 0.9513 1.0
C C32 2 0.3135 0.3277 0.3379 1.0
C C33 2 0.4196 0.7646 0.1598 1.0
C C34 2 0.4240 0.8112 0.3875 1.0
C C35 2 0.4248 0.2410 0.1352 1.0
C C36 2 0.4391 0.0349 0.8986 1.0
N N37 2 0.0011 0.7155 0.4334 1.0
N N38 2 0.1692 0.0995 0.4529 1.0
N N39 2 0.4145 0.0856 0.1436 1.0
N N40 2 0.4457 0.7074 0.9097 1.0
O O41 2 0.0369 0.2235 0.6925 1.0
O O42 2 0.0540 0.6360 0.5555 1.0
O O43 2 0.1686 0.7919 0.9997 1.0
O O44 2 0.2858 0.3742 0.1759 1.0
O O45 2 0.3037 0.4375 0.3940 1.0
O O46 2 0.3898 0.8443 0.4731 1.0
O O47 2 0.4324 0.1994 0.8932 1.0
O O48 2 0.4594 0.2207 0.3093 1.0
]
|
[0.305,0.252,0.32,0.258,0.262,0.264,0.305,0.138,0.253,0.257,0.368,0.246,0.329,0.292,0.302,0.278,0.159,0.487,0.151,0.514,1.0,0.836,0.677,0.568,0.539,0.436,0.415,0.41,0.376,0.372,0.353,0.326,0.291,0.242,0.239,0.228,0.205,0.186,0.175,0.172]
|
COD
|
2210104
|
C26H38O10
|
data_[H76C52O20]
loop_
_atom_type_symbol
_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 [11.6910]
_cell_length_b [9.3360]
_cell_length_c [12.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H19C13O5]
_chemical_formula_sum '[H76 C52 O20]'
_cell_volume [1225.4385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0004 0.3908 0.4548 1.0
H H1 2 0.0199 0.0378 0.8615 1.0
H H2 2 0.0217 0.0521 0.5838 1.0
H H3 2 0.0331 0.2275 0.0089 1.0
H H4 2 0.0425 0.9626 0.2445 1.0
H H5 2 0.0517 0.3541 0.8454 1.0
H H6 2 0.0589 0.7176 0.7062 1.0
H H7 2 0.0797 0.4955 0.6574 1.0
H H8 2 0.0841 0.5333 0.9654 1.0
H H9 2 0.0913 0.1106 0.7929 1.0
H H10 2 0.0937 0.3309 0.6851 1.0
H H11 2 0.1045 0.3261 0.1195 1.0
H H12 2 0.1250 0.1598 0.1304 1.0
H H13 2 0.1310 0.9407 0.6414 1.0
H H14 2 0.1348 0.8511 0.0169 1.0
H H15 2 0.1623 0.1399 0.3073 1.0
H H16 2 0.1993 0.1062 0.4827 1.0
H H17 2 0.2360 0.9119 0.8520 1.0
H H18 2 0.2375 0.6658 0.7843 1.0
H H19 2 0.2452 0.0079 0.9597 1.0
H H20 2 0.2467 0.3817 0.0263 1.0
H H21 2 0.2973 0.4265 0.7328 1.0
H H22 2 0.3083 0.8842 0.2204 1.0
H H23 2 0.3155 0.9220 0.4212 1.0
H H24 2 0.3500 0.6502 0.1783 1.0
H H25 2 0.3505 0.7593 0.0231 1.0
H H26 2 0.3525 0.6881 0.5988 1.0
H H27 2 0.3538 0.6313 0.4381 1.0
H H28 2 0.3562 0.4117 0.2165 1.0
H H29 2 0.3749 0.6150 0.8706 1.0
H H30 2 0.3786 0.9414 0.7092 1.0
H H31 2 0.3796 0.1957 0.3192 1.0
H H32 2 0.3881 0.1937 0.8436 1.0
H H33 2 0.4105 0.1826 0.9810 1.0
H H34 2 0.4632 0.9858 0.2137 1.0
H H35 2 0.4888 0.4577 0.6489 1.0
H H36 2 0.4914 0.1210 0.6302 1.0
H H37 2 0.4992 0.9046 0.5547 1.0
C C38 2 0.0011 0.7623 0.7351 1.0
C C39 2 0.0024 0.4252 0.2910 1.0
C C40 2 0.0416 0.9550 0.6107 1.0
C C41 2 0.0454 0.7194 0.8690 1.0
C C42 2 0.0461 0.4437 0.8038 1.0
C C43 2 0.0647 0.2346 0.0939 1.0
C C44 2 0.0710 0.0194 0.8183 1.0
C C45 2 0.0992 0.5645 0.8969 1.0
C C46 2 0.1125 0.4253 0.7210 1.0
C C47 2 0.1338 0.2133 0.3470 1.0
C C48 2 0.1411 0.4599 0.3412 1.0
C C49 2 0.1593 0.8137 0.9557 1.0
C C50 2 0.1911 0.9429 0.8983 1.0
C C51 2 0.2442 0.5788 0.9442 1.0
C C52 2 0.2565 0.4432 0.7866 1.0
C C53 2 0.2735 0.7144 0.0201 1.0
C C54 2 0.2858 0.5930 0.8411 1.0
C C55 2 0.3039 0.4333 0.0004 1.0
C C56 2 0.3156 0.3522 0.8979 1.0
C C57 2 0.3775 0.2309 0.9086 1.0
C C58 2 0.4275 0.7171 0.5879 1.0
C C59 2 0.4303 0.8796 0.5766 1.0
C C60 2 0.4329 0.3898 0.2059 1.0
C C61 2 0.4472 0.0058 0.2830 1.0
C C62 2 0.4527 0.9548 0.6925 1.0
C C63 2 0.4532 0.1676 0.3055 1.0
O O64 2 0.1402 0.1622 0.4540 1.0
O O65 2 0.1867 0.5792 0.3562 1.0
O O66 2 0.2126 0.3422 0.3688 1.0
O O67 2 0.2837 0.6916 0.1386 1.0
O O68 2 0.3156 0.9336 0.4870 1.0
O O69 2 0.3258 0.9544 0.2642 1.0
O O70 2 0.4258 0.4504 0.1003 1.0
O O71 2 0.4263 0.6530 0.4830 1.0
O O72 2 0.4468 0.2387 0.2003 1.0
O O73 2 0.4739 0.1049 0.6866 1.0
]
|
[0.275,0.261,0.354,0.205,0.417,0.229,0.152,0.205,0.551,0.438,0.418,0.185,0.266,0.632,0.465,0.637,0.57,0.448,0.576,0.332,1.0,0.946,0.323,0.32,0.298,0.289,0.21,0.201,0.19,0.164,0.157,0.152,0.148,0.147,0.146,0.145,0.13,0.129,0.128,0.124]
|
COD
|
2022589
|
C58H76N6S3
|
data_[H304C232S12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [26.4610]
_cell_length_b [21.2115]
_cell_length_c [9.2552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H76C58(SN2)3]
_chemical_formula_sum '[H304 C232 S12 N24]'
_cell_volume [5194.7340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0082 0.2475 0.4605 1.0
H H1 4 0.0290 0.2448 0.1220 1.0
H H2 4 0.0303 0.6173 0.3933 1.0
H H3 4 0.0336 0.6849 0.7940 1.0
H H4 4 0.0339 0.1888 0.5407 1.0
H H5 4 0.0458 0.6265 0.0117 1.0
H H6 4 0.0470 0.1291 0.9705 1.0
H H7 4 0.0488 0.0460 0.4317 1.0
H H8 4 0.0590 0.7449 0.8695 1.0
H H9 4 0.0738 0.6862 0.0805 1.0
H H10 4 0.0925 0.2039 0.8406 1.0
H H11 4 0.1105 0.6163 0.8385 1.0
H H12 4 0.1141 0.5806 0.3490 1.0
H H13 4 0.1209 0.1034 0.4904 1.0
H H14 4 0.1254 0.6543 0.5833 1.0
H H15 4 0.1261 0.5632 0.0620 1.0
H H16 4 0.1270 0.2367 0.3802 1.0
H H17 4 0.1309 0.0895 0.8948 1.0
H H18 4 0.1380 0.6775 0.9016 1.0
H H19 4 0.1388 0.2228 0.7384 1.0
H H20 4 0.1440 0.6869 0.4371 1.0
H H21 4 0.1503 0.1780 0.0280 1.0
H H22 4 0.1514 0.5228 0.3520 1.0
H H23 4 0.1561 0.6239 0.1182 1.0
H H24 4 0.1664 0.1112 0.7640 1.0
H H25 4 0.1725 0.7388 0.6530 1.0
H H26 4 0.1874 0.5481 0.8786 1.0
H H27 4 0.1943 0.5792 0.5536 1.0
H H28 4 0.1964 0.1958 0.9241 1.0
H H29 4 0.2026 0.6081 0.3957 1.0
H H30 4 0.2058 0.0042 0.5981 1.0
H H31 4 0.2061 0.6783 0.6885 1.0
H H32 4 0.2103 0.0315 0.8870 1.0
H H33 4 0.2173 0.6091 0.9333 1.0
H H34 4 0.2225 0.7403 0.9465 1.0
H H35 4 0.2345 0.5571 0.1563 1.0
H H36 4 0.2381 0.0965 0.9170 1.0
H H37 4 0.2501 0.6943 0.1656 1.0
H H38 4 0.2558 0.6983 0.4792 1.0
H H39 4 0.2677 0.0203 0.4222 1.0
H H40 4 0.2825 0.7442 0.7012 1.0
H H41 4 0.2902 0.0630 0.6499 1.0
H H42 4 0.2937 0.6176 0.7087 0.3
H H43 4 0.2939 0.0243 0.9848 1.0
H H44 4 0.2948 0.5445 0.9638 1.0
H H45 4 0.2948 0.5006 0.6712 0.35
H H46 4 0.3026 0.6066 0.6539 0.7
H H47 4 0.3048 0.6686 0.9747 1.0
H H48 4 0.3068 0.5857 0.4881 0.7
H H49 4 0.3143 0.5773 0.4790 0.48
H H50 4 0.3169 0.5020 0.1928 1.0
H H51 4 0.3259 0.0078 0.2243 0.65
H H52 4 0.3297 0.6327 0.2083 1.0
H H53 4 0.3362 0.7322 0.0004 1.0
H H54 4 0.3368 0.6603 0.6373 0.3
H H55 4 0.3398 0.6435 0.5471 0.7
H H56 4 0.3492 0.0418 0.9263 1.0
H H57 4 0.3507 0.1242 0.7815 1.0
H H58 4 0.3512 0.6100 0.7594 0.3
H H59 4 0.3516 0.0871 0.4845 1.0
H H60 4 0.3544 0.0099 0.1892 0.35
H H61 4 0.3621 0.6954 0.2296 1.0
H H62 4 0.3724 0.5717 0.5254 0.48
H H63 4 0.3729 0.0166 0.4835 1.0
H H64 4 0.3803 0.0341 0.1791 0.65
H H65 4 0.3846 0.5987 0.0250 1.0
H H66 4 0.3863 0.5741 0.6947 0.52
H H67 4 0.3878 0.1647 0.6812 1.0
H H68 4 0.3920 0.5553 0.5283 0.52
H H69 4 0.3946 0.2225 0.3825 1.0
H H70 4 0.4029 0.0327 0.7258 1.0
H H71 4 0.4102 0.5708 0.2616 1.0
H H72 4 0.4160 0.6628 0.0366 1.0
H H73 4 0.4217 0.6872 0.7860 1.0
H H74 4 0.4310 0.0751 0.6080 1.0
H H75 4 0.4413 0.6351 0.2742 1.0
H H76 4 0.4630 0.0146 0.2860 1.0
H H77 4 0.4662 0.5391 0.0698 1.0
H H78 4 0.4734 0.2217 0.2682 1.0
H H79 4 0.4823 0.0626 0.1646 1.0
H H80 4 0.4861 0.5001 0.3011 1.0
H H81 4 0.4990 0.6010 0.1004 1.0
H H82 4 0.4997 0.1383 0.6394 1.0
C C83 4 0.0126 0.2263 0.5537 1.0
C C84 4 0.0199 0.1027 0.9410 1.0
C C85 4 0.0233 0.5964 0.4818 1.0
C C86 4 0.0384 0.5297 0.6798 1.0
C C87 4 0.0385 0.7067 0.8876 1.0
C C88 4 0.0565 0.5538 0.5528 1.0
C C89 4 0.0672 0.6635 0.9890 1.0
C C90 4 0.0753 0.0119 0.2384 1.0
C C91 4 0.0769 0.0466 0.3678 1.0
C C92 4 0.1161 0.0121 0.1368 1.0
C C93 4 0.1172 0.6404 0.9281 1.0
C C94 4 0.1188 0.0812 0.4014 1.0
C C95 4 0.1269 0.2209 0.8385 1.0
C C96 4 0.1364 0.5561 0.4120 1.0
C C97 4 0.1475 0.5990 0.0310 1.0
C C98 4 0.1555 0.6629 0.5227 1.0
C C99 4 0.1580 0.0513 0.1674 1.0
C C100 4 0.1591 0.0834 0.3014 1.0
C C101 4 0.1617 0.1782 0.9262 1.0
C C102 4 0.1632 0.1106 0.8705 1.0
C C103 4 0.1771 0.6001 0.4717 1.0
C C104 4 0.1920 0.7040 0.6087 1.0
C C105 4 0.1960 0.5733 0.9652 1.0
C C106 4 0.2068 0.1148 0.3096 1.0
C C107 4 0.2068 0.0727 0.9341 1.0
C C108 4 0.2266 0.5324 0.0685 1.0
C C109 4 0.2299 0.1523 0.4193 1.0
C C110 4 0.2330 0.1019 0.1828 1.0
C C111 4 0.2360 0.7326 0.5246 1.0
C C112 4 0.2705 0.7285 0.1217 1.0
C C113 4 0.2757 0.5083 0.0035 1.0
C C114 4 0.2799 0.1772 0.3963 1.0
C C115 4 0.2835 0.1239 0.1631 1.0
C C116 4 0.3066 0.1615 0.2675 1.0
C C117 4 0.3091 0.0265 0.6110 1.0
C C118 4 0.3164 0.6988 0.0493 1.0
C C119 4 0.3256 0.6022 0.5714 0.7
C C120 4 0.3263 0.0445 0.0107 1.0
C C121 4 0.3275 0.5011 0.6191 0.35
C C122 4 0.3290 0.6186 0.6770 0.3
C C123 4 0.3503 0.6646 0.1569 1.0
C C124 4 0.3509 0.0094 0.1448 0.65
C C125 4 0.3574 0.1743 0.2206 1.0
C C126 4 0.3588 0.0500 0.5463 1.0
C C127 4 0.3621 0.1456 0.0849 1.0
C C128 4 0.3679 0.5571 0.6101 0.52
C C129 4 0.3858 0.1273 0.7449 1.0
C C130 4 0.3962 0.6318 0.0927 1.0
C C131 4 0.3984 0.0684 0.6580 1.0
C C132 4 0.3986 0.2038 0.2899 1.0
C C133 4 0.4072 0.1527 0.0070 1.0
C C134 4 0.4302 0.6019 0.2061 1.0
C C135 4 0.4445 0.2051 0.2206 1.0
C C136 4 0.4486 0.1815 0.0788 1.0
C C137 4 0.4500 0.6821 0.7239 1.0
C C138 4 0.4708 0.1535 0.8492 1.0
C C139 4 0.4768 0.5691 0.1460 1.0
C C140 4 0.4887 0.1802 0.9753 1.0
C C141 4 0.4929 0.0335 0.2408 1.0
C C142 4 0.4940 0.6545 0.7666 1.0
C C143 4 0.3373 0.5689 0.5613 0.48
S S144 4 0.0212 0.0584 0.7834 1.0
S S145 4 0.2527 0.2114 0.6282 1.0
S S146 4 0.4504 0.7072 0.5462 1.0
N N147 4 0.1040 0.5289 0.5232 1.0
N N148 4 0.2034 0.0642 0.0922 1.0
N N149 4 0.2103 0.1681 0.5471 1.0
N N150 4 0.2972 0.2118 0.5069 1.0
N N151 4 0.3176 0.1118 0.0491 1.0
N N152 4 0.4207 0.1353 0.8673 1.0
]
|
[0.375,0.401,0.226,0.13,0.319,0.266,0.497,0.074,0.432,0.475,0.227,0.302,0.852,0.583,0.141,0.932,0.236,0.3,0.375,0.689,1.0,0.791,0.68,0.318,0.205,0.19,0.178,0.159,0.149,0.142,0.136,0.132,0.13,0.128,0.126,0.115,0.113,0.112,0.11,0.106]
|
COD
|
2020995
|
C5H6ClN5O
|
data_[H48C40N40Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0359]
_cell_length_b [13.6930]
_cell_length_c [7.7026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C5N5ClO]
_chemical_formula_sum '[H48 C40 N40 Cl8 O8]'
_cell_volume [1478.6805]
_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 0.0020 0.5060 0.7330 1.0
H H1 4 0.0900 0.7480 0.3920 1.0
H H2 4 0.1390 0.5310 0.9250 1.0
H H3 4 0.1530 0.0880 0.9250 1.0
H H4 4 0.1960 0.0570 0.4850 1.0
H H5 4 0.2060 0.2470 0.4910 1.0
H H6 4 0.2790 0.6150 0.6340 1.0
H H7 4 0.2850 0.6170 0.3300 1.0
H H8 4 0.3630 0.6330 0.0240 1.0
H H9 4 0.3880 0.1230 0.8900 1.0
H H10 4 0.4030 0.1240 0.4040 1.0
H H11 4 0.4610 0.6290 0.9360 1.0
C C12 4 0.0260 0.2465 0.7580 1.0
C C13 4 0.0590 0.6139 0.3468 1.0
C C14 4 0.0853 0.0937 0.3452 1.0
C C15 4 0.0924 0.1967 0.3467 1.0
C C16 4 0.1249 0.1489 0.8835 1.0
C C17 4 0.3365 0.6194 0.5653 1.0
C C18 4 0.3741 0.1205 0.1510 1.0
C C19 4 0.4259 0.6225 0.3414 1.0
C C20 4 0.4707 0.6229 0.1807 1.0
C C21 4 0.4804 0.6215 0.4958 1.0
N N22 4 0.0093 0.0586 0.2471 1.0
N N23 4 0.0456 0.1495 0.7796 1.0
N N24 4 0.0473 0.7132 0.3411 1.0
N N25 4 0.1439 0.0347 0.4297 1.0
N N26 4 0.1556 0.2389 0.9288 1.0
N N27 4 0.3327 0.6204 0.3906 1.0
N N28 4 0.4224 0.1211 0.9993 1.0
N N29 4 0.4254 0.6193 0.6363 1.0
N N30 4 0.4267 0.6241 0.0266 1.0
N N31 4 0.4323 0.1225 0.3037 1.0
Cl Cl32 4 0.2074 0.6701 0.0374 1.0
Cl Cl33 4 0.3212 0.1331 0.6365 1.0
O O34 4 0.1249 0.5744 0.4301 1.0
O O35 4 0.2882 0.1190 0.1553 1.0
]
|
[0.289,0.287,0.317,0.287,0.408,0.408,0.722,0.617,0.594,0.722,0.722,0.61,0.548,0.555,0.16,0.651,0.53,0.548,0.548,0.37,1.0,0.412,0.389,0.369,0.365,0.32,0.192,0.164,0.153,0.152,0.128,0.115,0.111,0.108,0.09,0.084,0.079,0.079,0.074,0.073]
|
COD
|
2211807
|
C12H15Br3
|
data_[H30C24Br6]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3961]
_cell_length_b [9.4512]
_cell_length_c [9.4846]
_cell_angle_alpha [117.4520]
_cell_angle_beta [109.1150]
_cell_angle_gamma [101.2780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H5C4Br]
_chemical_formula_sum '[H30 C24 Br6]'
_cell_volume [643.0838]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0227 0.2448 0.9328 1.0
H H1 2 0.0691 0.7491 0.6137 1.0
H H2 2 0.0705 0.9385 0.1025 1.0
H H3 2 0.0755 0.0870 0.8478 1.0
H H4 2 0.1001 0.2696 0.5852 1.0
H H5 2 0.1455 0.2660 0.7615 1.0
H H6 2 0.2288 0.9033 0.8025 1.0
H H7 2 0.2456 0.7406 0.6581 1.0
H H8 2 0.2971 0.0840 0.2122 1.0
H H9 2 0.3410 0.7312 0.3121 1.0
H H10 2 0.3851 0.8347 0.1178 1.0
H H11 2 0.3912 0.6335 0.1592 1.0
H H12 2 0.4418 0.6160 0.3269 1.0
H H13 2 0.4647 0.2275 0.3979 1.0
H H14 2 0.4940 0.0072 0.8666 1.0
C C15 2 0.0176 0.8826 0.1480 1.0
C C16 2 0.0643 0.2782 0.6750 1.0
C C17 2 0.1024 0.8648 0.4190 1.0
C C18 2 0.1423 0.9459 0.3366 1.0
C C19 2 0.1883 0.8184 0.6732 1.0
C C20 2 0.2213 0.9148 0.5887 1.0
C C21 2 0.2972 0.0859 0.4295 1.0
C C22 2 0.3427 0.1730 0.3431 1.0
C C23 2 0.3763 0.0565 0.6815 1.0
C C24 2 0.4130 0.1461 0.6055 1.0
C C25 2 0.4261 0.6947 0.2889 1.0
C C26 2 0.4972 0.8885 0.1371 1.0
Br Br27 2 0.0566 0.5088 0.8063 1.0
Br Br28 2 0.2560 0.3546 0.3757 1.0
Br Br29 2 0.4710 0.2814 0.0587 1.0
]
|
[0.332,0.332,0.334,0.503,0.269,0.33,0.234,0.223,0.663,0.558,0.314,0.321,0.425,0.283,0.426,0.607,0.465,0.574,0.353,0.562,1.0,0.914,0.836,0.777,0.76,0.758,0.65,0.635,0.632,0.621,0.585,0.557,0.544,0.523,0.521,0.495,0.493,0.486,0.463,0.428]
|
COD
|
2017050
|
C12H20O6
|
data_[H80C48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7203]
_cell_length_b [9.2860]
_cell_length_c [21.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10(C2O)3]
_chemical_formula_sum '[H80 C48 O24]'
_cell_volume [1371.1562]
_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 0.2516 0.0990 1.0
H H1 4 0.0543 0.3733 0.4823 1.0
H H2 4 0.0679 0.5451 0.4868 1.0
H H3 4 0.1013 0.3387 0.9440 1.0
H H4 4 0.1038 0.5982 0.7157 1.0
H H5 4 0.1055 0.0478 0.3617 1.0
H H6 4 0.1129 0.3454 0.6206 1.0
H H7 4 0.1459 0.4391 0.7406 1.0
H H8 4 0.1674 0.3657 0.1255 1.0
H H9 4 0.1729 0.9718 0.1922 1.0
H H10 4 0.1809 0.4577 0.3823 1.0
H H11 4 0.2035 0.2952 0.0600 1.0
H H12 4 0.2123 0.1617 0.5486 1.0
H H13 4 0.2204 0.7623 0.1459 1.0
H H14 4 0.2259 0.9427 0.6023 1.0
H H15 4 0.2265 0.9213 0.7403 1.0
H H16 4 0.2307 0.0577 0.8901 1.0
H H17 4 0.2319 0.0973 0.4198 1.0
H H18 4 0.2350 0.9140 0.2581 1.0
H H19 4 0.2357 0.4267 0.2685 1.0
C C20 4 0.0136 0.9513 0.4407 1.0
C C21 4 0.0237 0.4266 0.9553 1.0
C C22 4 0.0242 0.0601 0.7008 1.0
C C23 4 0.0921 0.9885 0.5974 1.0
C C24 4 0.1024 0.3303 0.0885 1.0
C C25 4 0.1054 0.1472 0.5797 1.0
C C26 4 0.1211 0.4596 0.4654 1.0
C C27 4 0.1366 0.5410 0.7518 1.0
C C28 4 0.1388 0.2446 0.6330 1.0
C C29 4 0.1563 0.5513 0.9771 1.0
C C30 4 0.1685 0.0152 0.3995 1.0
C C31 4 0.2289 0.0204 0.7250 1.0
O O32 4 0.0127 0.2083 0.6831 1.0
O O33 4 0.0305 0.4715 0.8498 1.0
O O34 4 0.0767 0.4707 0.4026 1.0
O O35 4 0.0865 0.6762 0.9465 1.0
O O36 4 0.1083 0.9032 0.4952 1.0
O O37 4 0.1209 0.5620 0.0400 1.0
]
|
[0.212,0.186,0.295,0.139,0.153,0.51,0.202,0.217,0.431,0.292,0.453,0.614,0.274,0.363,0.327,0.457,0.46,0.365,0.472,0.27,1.0,0.426,0.24,0.214,0.206,0.152,0.147,0.147,0.142,0.135,0.101,0.101,0.1,0.096,0.095,0.093,0.092,0.087,0.085,0.085]
|
COD
|
2104113
|
C66H92N2O8
|
data_[H184C132N4O16]
loop_
_atom_type_symbol
_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 [12.8559]
_cell_length_b [13.5462]
_cell_length_c [17.4215]
_cell_angle_alpha [75.3900]
_cell_angle_beta [83.2540]
_cell_angle_gamma [82.7710]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H46C33NO4]
_chemical_formula_sum '[H184 C132 N4 O16]'
_cell_volume [2900.8550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0012 0.4063 0.4939 1.0
H H1 1 0.0012 0.4156 0.0219 1.0
H H2 1 0.0230 0.9898 0.1172 1.0
H H3 1 0.0249 0.5052 0.1273 1.0
H H4 1 0.0252 0.5317 0.7863 1.0
H H5 1 0.0306 0.8631 0.6552 1.0
H H6 1 0.0327 0.8919 0.0140 1.0
H H7 1 0.0399 0.3435 0.6543 1.0
H H8 1 0.0407 0.9929 0.5225 1.0
H H9 1 0.0496 0.6566 0.8903 1.0
H H10 1 0.0515 0.4834 0.5269 1.0
H H11 1 0.0516 0.9956 0.3768 1.0
H H12 1 0.0609 0.1357 0.8837 1.0
H H13 1 0.0679 0.4936 0.3777 1.0
H H14 1 0.0779 0.0074 0.7801 1.0
H H15 1 0.0877 0.6181 0.6124 1.0
H H16 1 0.0986 0.1602 0.0061 1.0
H H17 1 0.1032 0.3471 0.2555 1.0
H H18 1 0.1056 0.6676 0.0061 1.0
H H19 1 0.1069 0.8543 0.2520 1.0
H H20 1 0.1093 0.3978 0.8699 1.0
H H21 1 0.1210 0.7929 0.5224 1.0
H H22 1 0.1358 0.7866 0.7657 1.0
H H23 1 0.1403 0.2793 0.7709 1.0
H H24 1 0.1412 0.1129 0.6047 1.0
H H25 1 0.1449 0.5607 0.6906 1.0
H H26 1 0.1470 0.2037 0.2021 1.0
H H27 1 0.1480 0.9168 0.3993 1.0
H H28 1 0.1490 0.1034 0.0843 1.0
H H29 1 0.1529 0.7120 0.1952 1.0
H H30 1 0.1555 0.2899 0.5209 1.0
H H31 1 0.1561 0.3555 0.9546 1.0
H H32 1 0.1639 0.8883 0.8640 1.0
H H33 1 0.1655 0.6080 0.0793 1.0
H H34 1 0.1681 0.4194 0.3981 1.0
H H35 1 0.1800 0.4582 0.0339 1.0
H H36 1 0.1957 0.0578 0.6847 1.0
H H37 1 0.1958 0.8432 0.9532 1.0
H H38 1 0.1972 0.9588 0.0385 1.0
H H39 1 0.2040 0.6416 0.6214 1.0
H H40 1 0.2090 0.9259 0.5921 1.0
H H41 1 0.2147 0.4225 0.6056 1.0
H H42 1 0.2190 0.5783 0.7968 1.0
H H43 1 0.2208 0.4287 0.8832 1.0
H H44 1 0.2241 0.4688 0.2335 1.0
H H45 1 0.2255 0.9757 0.2369 1.0
H H46 1 0.2295 0.6508 0.8511 1.0
H H47 1 0.2302 0.7437 0.7154 1.0
H H48 1 0.2312 0.5432 0.9688 1.0
H H49 1 0.2371 0.1538 0.8564 1.0
H H50 1 0.2404 0.0505 0.9753 1.0
H H51 1 0.2447 0.2483 0.7245 1.0
H H52 1 0.2473 0.0815 0.7992 1.0
H H53 1 0.2477 0.1501 0.6216 1.0
H H54 1 0.2560 0.8104 0.5934 1.0
H H55 1 0.2572 0.8959 0.5111 1.0
H H56 1 0.2640 0.9248 0.8918 1.0
H H57 1 0.2661 0.4197 0.5178 1.0
H H58 1 0.2825 0.3209 0.5900 1.0
H H59 1 0.3019 0.1377 0.3411 1.0
H H60 1 0.3019 0.2775 0.4054 1.0
H H61 1 0.3049 0.1940 0.1188 1.0
H H62 1 0.3132 0.7886 0.4058 1.0
H H63 1 0.3176 0.7009 0.1194 1.0
H H64 1 0.3224 0.6252 0.3488 1.0
H H65 1 0.3673 0.8912 0.7758 1.0
H H66 1 0.3808 0.4990 0.6362 1.0
H H67 1 0.3808 0.9637 0.6172 1.0
H H68 1 0.3850 0.3468 0.7586 1.0
H H69 1 0.3876 0.4334 0.8026 1.0
H H70 1 0.4036 0.1261 0.5420 1.0
H H71 1 0.4090 0.8055 0.7310 1.0
H H72 1 0.4106 0.9840 0.1718 1.0
H H73 1 0.4112 0.4069 0.3859 1.0
H H74 1 0.4119 0.7822 0.8891 1.0
H H75 1 0.4120 0.5826 0.4998 1.0
H H76 1 0.4148 0.4775 0.1453 1.0
H H77 1 0.4189 0.0542 0.4842 1.0
H H78 1 0.4203 0.3197 0.1004 1.0
H H79 1 0.4231 0.6526 0.5559 1.0
H H80 1 0.4254 0.3121 0.9099 1.0
H H81 1 0.4263 0.9120 0.3860 1.0
H H82 1 0.4273 0.8263 0.1052 1.0
H H83 1 0.4389 0.9641 0.8628 1.0
H H84 1 0.4419 0.2279 0.8615 1.0
H H85 1 0.4648 0.7014 0.8429 1.0
H H86 1 0.4667 0.0487 0.6850 1.0
H H87 1 0.4675 0.4385 0.5916 1.0
H H88 1 0.4871 0.9199 0.5805 1.0
H H89 1 0.4872 0.2041 0.6188 1.0
H H90 1 0.4962 0.1364 0.2667 1.0
H H91 1 0.5003 0.6391 0.2673 1.0
H H92 1 0.5033 0.0547 0.8090 1.0
H H93 1 0.5044 0.5583 0.6958 1.0
H H94 1 0.5073 0.4773 0.8739 1.0
H H95 1 0.5146 0.1603 0.9873 1.0
H H96 1 0.5163 0.6472 0.9768 1.0
H H97 1 0.5379 0.7040 0.6240 1.0
H H98 1 0.5411 0.2778 0.5416 1.0
H H99 1 0.5412 0.8153 0.9694 1.0
H H100 1 0.5439 0.9894 0.8920 1.0
H H101 1 0.5470 0.1703 0.4575 1.0
H H102 1 0.5527 0.3501 0.7127 1.0
H H103 1 0.5621 0.6752 0.4645 1.0
H H104 1 0.5645 0.4025 0.3009 1.0
H H105 1 0.5647 0.5330 0.4118 1.0
H H106 1 0.5718 0.8521 0.7096 1.0
H H107 1 0.5732 0.6810 0.0980 1.0
H H108 1 0.5840 0.9001 0.3038 1.0
H H109 1 0.5849 0.5484 0.8116 1.0
H H110 1 0.5863 0.0229 0.4118 1.0
H H111 1 0.5893 0.3125 0.9740 1.0
H H112 1 0.5971 0.2455 0.6229 1.0
H H113 1 0.5978 0.1728 0.1022 1.0
H H114 1 0.6053 0.7713 0.5509 1.0
H H115 1 0.6101 0.4605 0.4870 1.0
H H116 1 0.6112 0.2409 0.8353 1.0
H H117 1 0.6134 0.2627 0.2442 1.0
H H118 1 0.6180 0.7610 0.2417 1.0
H H119 1 0.6219 0.1113 0.9571 1.0
H H120 1 0.6248 0.7571 0.8302 1.0
H H121 1 0.6287 0.4704 0.8890 1.0
H H122 1 0.6332 0.9660 0.4911 1.0
H H123 1 0.6355 0.6221 0.9554 1.0
H H124 1 0.6395 0.0979 0.7250 1.0
H H125 1 0.6554 0.4596 0.6067 1.0
H H126 1 0.6583 0.7161 0.6315 1.0
H H127 1 0.6599 0.9787 0.6107 1.0
H H128 1 0.6784 0.6173 0.0788 1.0
H H129 1 0.6914 0.1015 0.0741 1.0
H H130 1 0.7007 0.8799 0.9371 1.0
H H131 1 0.7102 0.7842 0.0126 1.0
H H132 1 0.7147 0.2248 0.4887 1.0
H H133 1 0.7150 0.6084 0.3761 1.0
H H134 1 0.7152 0.5595 0.7128 1.0
H H135 1 0.7170 0.9596 0.8129 1.0
H H136 1 0.7240 0.1317 0.3801 1.0
H H137 1 0.7262 0.8928 0.7516 1.0
H H138 1 0.7335 0.3443 0.7379 1.0
H H139 1 0.7461 0.0604 0.6851 1.0
H H140 1 0.7514 0.4285 0.1624 1.0
H H141 1 0.7540 0.6933 0.4837 1.0
H H142 1 0.7559 0.7712 0.9258 1.0
H H143 1 0.7595 0.1701 0.5692 1.0
H H144 1 0.7607 0.3308 0.9250 1.0
H H145 1 0.7633 0.2282 0.9950 1.0
H H146 1 0.7642 0.4028 0.7964 1.0
H H147 1 0.7648 0.9419 0.1786 1.0
H H148 1 0.7739 0.2212 0.9040 1.0
H H149 1 0.7900 0.4966 0.6620 1.0
H H150 1 0.8018 0.4827 0.5108 1.0
H H151 1 0.8021 0.0180 0.5258 1.0
H H152 1 0.8035 0.6243 0.5583 1.0
H H153 1 0.8291 0.2868 0.1182 1.0
H H154 1 0.8364 0.7041 0.7080 1.0
H H155 1 0.8430 0.7998 0.1308 1.0
H H156 1 0.8436 0.4527 0.9570 1.0
H H157 1 0.8447 0.5502 0.8250 1.0
H H158 1 0.8581 0.1063 0.4670 1.0
H H159 1 0.8594 0.5641 0.4463 1.0
H H160 1 0.8632 0.6189 0.8803 1.0
H H161 1 0.8721 0.1577 0.6933 1.0
H H162 1 0.8749 0.5393 0.0576 1.0
H H163 1 0.8842 0.8353 0.6110 1.0
H H164 1 0.8858 0.3162 0.3714 1.0
H H165 1 0.8860 0.9987 0.0419 1.0
H H166 1 0.8881 0.9038 0.9407 1.0
H H167 1 0.8886 0.0725 0.8599 1.0
H H168 1 0.8976 0.9980 0.8041 1.0
H H169 1 0.8981 0.8250 0.3878 1.0
H H170 1 0.9088 0.3002 0.6022 1.0
H H171 1 0.9108 0.6261 0.6693 1.0
H H172 1 0.9273 0.6248 0.9932 1.0
H H173 1 0.9290 0.0906 0.9782 1.0
H H174 1 0.9358 0.4090 0.9053 1.0
H H175 1 0.9423 0.7558 0.5657 1.0
H H176 1 0.9612 0.0922 0.6537 1.0
H H177 1 0.9651 0.7398 0.7705 1.0
H H178 1 0.9673 0.1752 0.3236 1.0
H H179 1 0.9742 0.6838 0.3394 1.0
H H180 1 0.9830 0.2076 0.7615 1.0
H H181 1 0.9830 0.2316 0.5549 1.0
H H182 1 0.9836 0.9177 0.4926 1.0
H H183 1 0.9927 0.8691 0.8961 1.0
C C184 1 0.0087 0.0520 0.0773 1.0
C C185 1 0.0138 0.5682 0.0876 1.0
C C186 1 0.0169 0.1562 0.7352 1.0
C C187 1 0.0169 0.9536 0.9740 1.0
C C188 1 0.0374 0.0593 0.8028 1.0
C C189 1 0.0451 0.8082 0.6285 1.0
C C190 1 0.0516 0.9367 0.4973 1.0
C C191 1 0.0654 0.2902 0.6275 1.0
C C192 1 0.0669 0.4294 0.4994 1.0
C C193 1 0.0792 0.6008 0.8672 1.0
C C194 1 0.0893 0.7113 0.6900 1.0
C C195 1 0.0963 0.5059 0.9347 1.0
C C196 1 0.1032 0.0838 0.8622 1.0
C C197 1 0.1048 0.9737 0.4136 1.0
C C198 1 0.1099 0.8472 0.5497 1.0
C C199 1 0.1117 0.0945 0.0423 1.0
C C200 1 0.1169 0.2000 0.6887 1.0
C C201 1 0.1180 0.6019 0.0425 1.0
C C202 1 0.1214 0.4731 0.4143 1.0
C C203 1 0.1224 0.9919 0.9351 1.0
C C204 1 0.1343 0.3409 0.5507 1.0
C C205 1 0.1356 0.6252 0.6500 1.0
C C206 1 0.1502 0.4141 0.9083 1.0
C C207 1 0.1641 0.7284 0.7452 1.0
C C208 1 0.1654 0.5226 0.9964 1.0
C C209 1 0.1687 0.3394 0.2239 1.0
C C210 1 0.1709 0.0579 0.4048 1.0
C C211 1 0.1741 0.8460 0.2226 1.0
C C212 1 0.1772 0.0204 0.9996 1.0
C C213 1 0.1791 0.2247 0.7504 1.0
C C214 1 0.1811 0.1233 0.6461 1.0
C C215 1 0.1820 0.5641 0.4063 1.0
C C216 1 0.1839 0.6346 0.8171 1.0
C C217 1 0.1929 0.9041 0.9086 1.0
C C218 1 0.1935 0.2567 0.1917 1.0
C C219 1 0.2004 0.7635 0.1884 1.0
C C220 1 0.2011 0.1327 0.8189 1.0
C C221 1 0.2176 0.8721 0.5627 1.0
C C222 1 0.2332 0.3794 0.5675 1.0
C C223 1 0.2406 0.4106 0.2106 1.0
C C224 1 0.2442 0.9190 0.2126 1.0
C C225 1 0.2873 0.2495 0.1446 1.0
C C226 1 0.2966 0.7575 0.1435 1.0
C C227 1 0.3548 0.3249 0.1325 1.0
C C228 1 0.3615 0.8308 0.1371 1.0
C C229 1 0.3664 0.2743 0.3717 1.0
C C230 1 0.3765 0.7827 0.3713 1.0
C C231 1 0.4266 0.8439 0.7662 1.0
C C232 1 0.4274 0.3750 0.7880 1.0
C C233 1 0.4298 0.3521 0.3595 1.0
C C234 1 0.4432 0.8556 0.3611 1.0
C C235 1 0.4488 0.0710 0.5267 1.0
C C236 1 0.4509 0.5000 0.6102 1.0
C C237 1 0.4515 0.9784 0.5976 1.0
C C238 1 0.4537 0.5922 0.5391 1.0
C C239 1 0.4599 0.2942 0.8626 1.0
C C240 1 0.4612 0.7718 0.8452 1.0
C C241 1 0.4782 0.1930 0.2912 1.0
C C242 1 0.4850 0.6963 0.2914 1.0
C C243 1 0.5080 0.9961 0.6636 1.0
C C244 1 0.5093 0.9865 0.8455 1.0
C C245 1 0.5203 0.3477 0.3114 1.0
C C246 1 0.5243 0.8996 0.7325 1.0
C C247 1 0.5276 0.5009 0.6729 1.0
C C248 1 0.5285 0.4054 0.7377 1.0
C C249 1 0.5350 0.8496 0.3122 1.0
C C250 1 0.5486 0.2672 0.2772 1.0
C C251 1 0.5513 0.5329 0.1042 1.0
C C252 1 0.5543 0.2225 0.5890 1.0
C C253 1 0.5551 0.7680 0.2763 1.0
C C254 1 0.5578 0.1065 0.4964 1.0
C C255 1 0.5588 0.0291 0.1107 1.0
C C256 1 0.5662 0.6095 0.5018 1.0
C C257 1 0.5740 0.7999 0.8555 1.0
C C258 1 0.5751 0.9100 0.8025 1.0
C C259 1 0.5792 0.4809 0.8482 1.0
C C260 1 0.5804 0.2940 0.8609 1.0
C C261 1 0.5852 0.6626 0.9831 1.0
C C262 1 0.5894 0.1592 0.9872 1.0
C C263 1 0.5950 0.7764 0.9430 1.0
C C264 1 0.6046 0.6288 0.0717 1.0
C C265 1 0.6053 0.3976 0.8020 1.0
C C266 1 0.6079 0.7101 0.5952 1.0
C C267 1 0.6103 0.5282 0.4527 1.0
C C268 1 0.6133 0.1284 0.5635 1.0
C C269 1 0.6169 0.1205 0.0734 1.0
C C270 1 0.6205 0.0330 0.6313 1.0
C C271 1 0.6210 0.2634 0.9447 1.0
C C272 1 0.6232 0.0315 0.4541 1.0
C C273 1 0.6379 0.5148 0.6328 1.0
C C274 1 0.6428 0.6142 0.5626 1.0
C C275 1 0.6760 0.0428 0.7040 1.0
C C276 1 0.6834 0.9465 0.7706 1.0
C C277 1 0.6995 0.8055 0.9558 1.0
C C278 1 0.7146 0.4036 0.7591 1.0
C C279 1 0.7178 0.5443 0.4154 1.0
C C280 1 0.7218 0.5006 0.6907 1.0
C C281 1 0.7230 0.1603 0.5271 1.0
C C282 1 0.7320 0.0686 0.4201 1.0
C C283 1 0.7404 0.2607 0.9419 1.0
C C284 1 0.7548 0.6269 0.5199 1.0
C C285 1 0.7567 0.4758 0.2995 1.0
C C286 1 0.7733 0.9886 0.3123 1.0
C C287 1 0.7908 0.0824 0.4876 1.0
C C288 1 0.7923 0.5486 0.4743 1.0
C C289 1 0.7952 0.3765 0.1958 1.0
C C290 1 0.8084 0.8892 0.2115 1.0
C C291 1 0.8123 0.3864 0.2712 1.0
C C292 1 0.8260 0.8963 0.2854 1.0
C C293 1 0.8409 0.2929 0.1702 1.0
C C294 1 0.8547 0.8045 0.1831 1.0
C C295 1 0.8749 0.3104 0.3192 1.0
C C296 1 0.8871 0.8205 0.3353 1.0
C C297 1 0.8932 0.5618 0.8589 1.0
C C298 1 0.9038 0.2159 0.2161 1.0
C C299 1 0.9065 0.6895 0.6852 1.0
C C300 1 0.9099 0.4668 0.9270 1.0
C C301 1 0.9173 0.7280 0.2307 1.0
C C302 1 0.9219 0.2265 0.2911 1.0
C C303 1 0.9315 0.7370 0.3060 1.0
C C304 1 0.9332 0.0188 0.8420 1.0
C C305 1 0.9367 0.7777 0.6144 1.0
C C306 1 0.9407 0.5594 0.0297 1.0
C C307 1 0.9447 0.1534 0.6727 1.0
C C308 1 0.9489 0.0284 0.0163 1.0
C C309 1 0.9543 0.9254 0.9147 1.0
C C310 1 0.9616 0.1262 0.1911 1.0
C C311 1 0.9643 0.6366 0.2029 1.0
C C312 1 0.9681 0.2491 0.6055 1.0
C C313 1 0.9863 0.6843 0.7451 1.0
C C314 1 0.9892 0.4800 0.9840 1.0
C C315 1 0.9980 0.5877 0.8098 1.0
N N316 1 0.3331 0.4034 0.1648 1.0
N N317 1 0.3380 0.9093 0.1720 1.0
N N318 1 0.3885 0.1931 0.3388 1.0
N N319 1 0.3949 0.7043 0.3366 1.0
O O320 1 0.0044 0.5599 0.2450 1.0
O O321 1 0.0160 0.0615 0.2302 1.0
O O322 1 0.1506 0.1304 0.4359 1.0
O O323 1 0.1571 0.6297 0.4415 1.0
O O324 1 0.2585 0.0543 0.3556 1.0
O O325 1 0.2666 0.5595 0.3549 1.0
O O326 1 0.4586 0.5478 0.1426 1.0
O O327 1 0.4661 0.0519 0.1481 1.0
O O328 1 0.5867 0.4475 0.0939 1.0
O O329 1 0.5924 0.9423 0.1037 1.0
O O330 1 0.7153 0.0549 0.2716 1.0
O O331 1 0.7168 0.5508 0.2575 1.0
O O332 1 0.7617 0.4647 0.3765 1.0
O O333 1 0.7945 0.9897 0.3868 1.0
O O334 1 0.9443 0.1273 0.1156 1.0
O O335 1 0.9646 0.6526 0.1238 1.0
]
|
[0.195,0.227,0.27,0.267,0.302,0.241,0.212,0.486,0.371,0.298,0.321,0.517,0.186,0.205,0.376,0.505,0.261,0.27,0.202,0.485,1.0,0.32,0.303,0.213,0.205,0.187,0.176,0.174,0.171,0.165,0.165,0.16,0.151,0.15,0.148,0.138,0.137,0.134,0.132,0.131]
|
COD
|
2018063
|
C28H38N12NiO14
|
data_[Ni1H34C28N12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6550]
_cell_length_b [10.0170]
_cell_length_c [10.6800]
_cell_angle_alpha [107.0820]
_cell_angle_beta [90.3840]
_cell_angle_gamma [118.5370]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH34C28(N6O7)2]
_chemical_formula_sum '[Ni1 H34 C28 N12 O14]'
_cell_volume [853.9890]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0087 0.1078 0.3914 1.0
H H2 2 0.0306 0.7829 0.7585 1.0
H H3 2 0.0780 0.8190 0.0370 1.0
H H4 2 0.1070 0.9380 0.1530 1.0
H H5 2 0.1200 0.2880 0.8050 1.0
H H6 2 0.1380 0.5490 0.1469 1.0
H H7 2 0.1728 0.3877 0.6249 1.0
H H8 2 0.1865 0.1870 0.9830 1.0
H H9 2 0.1910 0.6170 0.0358 1.0
H H10 2 0.2036 0.0383 0.5153 1.0
H H11 2 0.2550 0.3132 0.3463 1.0
H H12 2 0.2810 0.4570 0.3460 1.0
H H13 2 0.3150 0.1960 0.0686 1.0
H H14 2 0.3657 0.9355 0.3014 1.0
H H15 2 0.4074 0.9765 0.1715 1.0
H H16 2 0.4300 0.7120 0.9940 1.0
H H17 2 0.4529 0.0752 0.5726 1.0
C C18 2 0.0919 0.9063 0.6309 1.0
C C19 2 0.1156 0.8399 0.7199 1.0
C C20 2 0.2185 0.9935 0.5754 1.0
C C21 2 0.2449 0.3793 0.6757 1.0
C C22 2 0.2642 0.8565 0.7531 1.0
C C23 2 0.2768 0.7777 0.8501 1.0
C C24 2 0.3450 0.3282 0.8269 1.0
C C25 2 0.3541 0.6139 0.1289 1.0
C C26 2 0.3681 0.0143 0.6094 1.0
C C27 2 0.3837 0.2822 0.9277 1.0
C C28 2 0.3949 0.9464 0.6974 1.0
C C29 2 0.4073 0.1612 0.3188 1.0
C C30 2 0.4371 0.0195 0.2677 1.0
C C31 2 0.4595 0.3931 0.7519 1.0
N N32 2 0.2044 0.5804 0.0948 1.0
N N33 2 0.2092 0.3213 0.7764 1.0
N N34 2 0.2832 0.2116 0.0023 1.0
N N35 2 0.3887 0.5765 0.2295 1.0
N N36 2 0.3947 0.4237 0.6559 1.0
N N37 2 0.4623 0.6841 0.0529 1.0
O O38 2 0.0326 0.8504 0.0979 1.0
O O39 2 0.0862 0.5930 0.3829 0.774
O O40 2 0.0950 0.5630 0.4630 0.226
O O41 2 0.1583 0.7109 0.9027 1.0
O O42 2 0.2721 0.4043 0.3979 1.0
O O43 2 0.2819 0.1433 0.2592 1.0
O O44 2 0.4065 0.7817 0.8734 1.0
O O45 2 0.4993 0.7188 0.5828 1.0
]
|
[0.287,0.325,0.253,0.306,0.118,0.361,0.422,0.355,0.415,0.453,0.285,0.44,0.486,0.577,0.433,0.54,0.631,0.24,0.505,0.451,1.0,0.471,0.456,0.405,0.295,0.249,0.178,0.176,0.171,0.167,0.166,0.164,0.162,0.161,0.154,0.136,0.135,0.132,0.127,0.119]
|
COD
|
2236748
|
C9H6Cl2N2S
|
data_[H24C36S4N8Cl8]
loop_
_atom_type_symbol
_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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.0270]
_cell_length_b [10.1183]
_cell_length_c [7.7159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9740]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C9S(NCl)2]
_chemical_formula_sum '[H24 C36 S4 N8 Cl8]'
_cell_volume [1016.4377]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0622 0.1782 0.9538 1.0
H H1 4 0.0933 0.0086 0.4213 1.0
H H2 4 0.2577 0.5552 0.8593 1.0
H H3 4 0.3982 0.0391 0.0316 1.0
H H4 4 0.4181 0.1658 0.4150 1.0
H H5 4 0.4417 0.5359 0.1693 1.0
C C6 4 0.0630 0.0993 0.1935 1.0
C C7 4 0.1015 0.1302 0.0348 1.0
C C8 4 0.1203 0.0295 0.3147 1.0
C C9 4 0.1993 0.0889 0.9977 1.0
C C10 4 0.2184 0.5093 0.7763 1.0
C C11 4 0.2601 0.0184 0.1171 1.0
C C12 4 0.4014 0.6408 0.6068 1.0
C C13 4 0.4385 0.6264 0.1496 1.0
C C14 4 0.4829 0.2014 0.3983 1.0
S S15 4 0.3305 0.7222 0.1693 1.0
N N16 4 0.3599 0.5195 0.5779 1.0
N N17 4 0.4972 0.6658 0.5783 1.0
Cl Cl18 4 0.0598 0.6532 0.2596 1.0
Cl Cl19 4 0.2457 0.1254 0.7954 1.0
]
|
[0.331,0.334,0.303,0.18,0.224,0.247,0.201,0.327,0.151,0.423,0.986,0.393,0.321,0.123,0.4,0.42,0.668,0.274,0.939,0.329,1.0,0.926,0.763,0.674,0.649,0.63,0.629,0.628,0.558,0.502,0.472,0.468,0.45,0.369,0.346,0.34,0.326,0.325,0.31,0.295]
|
COD
|
2220790
|
C16H12CdN10O6
|
data_[Cd1H12C16N10O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5472]
_cell_length_b [7.5606]
_cell_length_c [9.8352]
_cell_angle_alpha [83.6800]
_cell_angle_beta [68.5280]
_cell_angle_gamma [79.6390]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH12C16(N5O3)2]
_chemical_formula_sum '[Cd1 H12 C16 N10 O6]'
_cell_volume [513.1436]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.0092 0.4754 0.8326 1.0
H H2 2 0.1871 0.8710 0.7677 1.0
H H3 2 0.3083 0.5421 0.0540 1.0
H H4 2 0.3652 0.6476 0.1567 1.0
H H5 2 0.3774 0.7295 0.0006 1.0
H H6 2 0.4155 0.0579 0.7101 1.0
C C7 2 0.0425 0.9339 0.1683 1.0
C C8 2 0.0426 0.3523 0.8193 1.0
C C9 2 0.0590 0.7381 0.5320 1.0
C C10 2 0.1028 0.7512 0.1458 1.0
C C11 2 0.1501 0.9941 0.7798 1.0
C C12 2 0.2592 0.2383 0.4278 1.0
C C13 2 0.2853 0.1047 0.7467 1.0
C C14 2 0.3067 0.6593 0.0837 1.0
N N15 2 0.1066 0.1677 0.4552 1.0
N N16 2 0.1834 0.0583 0.1371 1.0
N N17 2 0.2102 0.6711 0.5184 1.0
N N18 2 0.2298 0.2829 0.7670 1.0
N N19 2 0.4059 0.2818 0.4054 1.0
O O20 2 0.1329 0.2147 0.1044 1.0
O O21 2 0.3397 0.0003 0.1468 1.0
O O22 2 0.3605 0.3892 0.7372 1.0
]
|
[0.325,0.259,0.208,0.167,0.315,0.305,0.282,0.45,0.443,0.382,0.212,0.323,0.358,0.358,0.214,0.319,0.491,0.318,0.412,0.451,1.0,0.768,0.757,0.67,0.63,0.6,0.563,0.468,0.466,0.394,0.39,0.388,0.387,0.386,0.383,0.38,0.351,0.34,0.336,0.332]
|
COD
|
2237598
|
C7H27Cl3CoN5O
|
data_[Co2H54C14N10Cl6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4752]
_cell_length_b [7.9065]
_cell_length_c [14.4663]
_cell_angle_alpha [76.0220]
_cell_angle_beta [76.9070]
_cell_angle_gamma [73.7790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH27C7N5Cl3O]
_chemical_formula_sum '[Co2 H54 C14 N10 Cl6 O2]'
_cell_volume [784.9575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.3348 0.9156 0.2971 1.0
H H1 2 0.0208 0.0075 0.2588 1.0
H H2 2 0.0245 0.1910 0.1078 1.0
H H3 2 0.0428 0.2780 0.1908 1.0
H H4 2 0.0544 0.0715 0.3879 1.0
H H5 2 0.0990 0.2769 0.4551 1.0
H H6 2 0.1120 0.1180 0.9150 1.0
H H7 2 0.1451 0.9268 0.1809 1.0
H H8 2 0.1490 0.4997 0.7074 1.0
H H9 2 0.1701 0.3188 0.3433 1.0
H H10 2 0.1880 0.9861 0.4527 1.0
H H11 2 0.1912 0.2912 0.7441 1.0
H H12 2 0.2080 0.9690 0.9600 1.0
H H13 2 0.2561 0.3784 0.5729 1.0
H H14 2 0.2669 0.3273 0.0439 1.0
H H15 2 0.3086 0.4444 0.8324 1.0
H H16 2 0.3158 0.2259 0.4137 1.0
H H17 2 0.3271 0.3573 0.1936 1.0
H H18 2 0.3653 0.1223 0.0669 1.0
H H19 2 0.3980 0.7427 0.1723 1.0
H H20 2 0.4070 0.1045 0.6240 1.0
H H21 2 0.4124 0.9563 0.7971 1.0
H H22 2 0.4205 0.4540 0.5850 1.0
H H23 2 0.4513 0.4943 0.7385 1.0
H H24 2 0.4534 0.1636 0.8464 1.0
H H25 2 0.4548 0.8163 0.4471 1.0
H H26 2 0.4873 0.6943 0.8804 1.0
H H27 2 0.4999 0.8574 0.7204 1.0
C C28 2 0.1055 0.1858 0.1526 1.0
C C29 2 0.1914 0.2353 0.4024 1.0
C C30 2 0.2490 0.3907 0.7126 1.0
C C31 2 0.2919 0.2246 0.0958 1.0
C C32 2 0.3492 0.3631 0.6132 1.0
C C33 2 0.3821 0.4046 0.7738 1.0
C C34 2 0.4055 0.2629 0.1598 1.0
N N35 2 0.1308 0.0082 0.2176 1.0
N N36 2 0.1747 0.0572 0.3947 1.0
N N37 2 0.4754 0.1013 0.2322 1.0
N N38 2 0.4793 0.1835 0.6133 1.0
N N39 2 0.4823 0.7666 0.2000 1.0
Cl Cl40 2 0.1850 0.6950 0.3727 1.0
Cl Cl41 2 0.1871 0.7152 0.0745 1.0
Cl Cl42 2 0.2738 0.8598 0.6164 1.0
O O43 2 0.2225 0.0443 0.9109 1.0
]
|
[0.323,0.38,0.303,0.432,0.23,0.353,0.406,0.339,0.366,0.132,0.28,0.455,0.564,0.498,0.514,0.538,0.666,0.433,0.338,0.38,1.0,0.83,0.827,0.753,0.656,0.612,0.603,0.561,0.559,0.506,0.483,0.458,0.456,0.443,0.441,0.408,0.407,0.398,0.397,0.388]
|
COD
|
2108687
|
C128H85Co4N12O18
|
data_[Co16H336C512N48O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [31.0550]
_cell_length_b [23.7920]
_cell_length_c [16.5400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co2H42C64(N2O3)3]
_chemical_formula_sum '[Co16 H336 C512 N48 O72]'
_cell_volume [12187.0698]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2236 0.1756 0.5453 1.0
Co Co1 4 0.2242 0.1766 0.2078 1.0
Co Co2 4 0.2807 0.6790 0.0425 1.0
Co Co3 4 0.2838 0.6770 0.3785 1.0
H H4 4 0.0014 0.7088 0.6171 1.0
H H5 4 0.0060 0.0832 0.1627 1.0
H H6 4 0.0064 0.2476 0.6663 1.0
H H7 4 0.0080 0.1251 0.6195 1.0
H H8 4 0.0087 0.1824 0.3940 1.0
H H9 4 0.0121 0.1319 0.9621 1.0
H H10 4 0.0125 0.0558 0.7980 1.0
H H11 4 0.0170 0.0464 0.4299 1.0
H H12 4 0.0320 0.0278 0.9495 1.0
H H13 4 0.0512 0.5547 0.5183 1.0
H H14 4 0.0517 0.5417 0.1376 1.0
H H15 4 0.0570 0.5543 0.7555 1.0
H H16 4 0.0594 0.6127 0.6139 1.0
H H17 4 0.0657 0.6874 0.1162 1.0
H H18 4 0.0662 0.6331 0.8891 1.0
H H19 4 0.0683 0.7499 0.8509 1.0
H H20 4 0.0694 0.5853 0.3546 1.0
H H21 4 0.0721 0.2330 0.1000 1.0
H H22 4 0.0729 0.1028 0.2513 1.0
H H23 4 0.0732 0.1262 0.6312 1.0
H H24 4 0.0735 0.0042 0.5078 1.0
H H25 4 0.0753 0.6906 0.6838 1.0
H H26 4 0.0766 0.1697 0.3982 1.0
H H27 4 0.1138 0.2086 0.8092 1.0
H H28 4 0.1242 0.5030 0.7931 1.0
H H29 4 0.1251 0.5550 0.2126 1.0
H H30 4 0.1262 0.7352 0.0856 1.0
H H31 4 0.1318 0.1336 0.8853 1.0
H H32 4 0.1321 0.7361 0.2920 1.0
H H33 4 0.1340 0.6177 0.9166 1.0
H H34 4 0.1357 0.6072 0.4473 1.0
H H35 4 0.1403 0.0039 0.5713 1.0
H H36 4 0.1430 0.0995 0.0383 1.0
H H37 4 0.1450 0.2382 0.1239 1.0
H H38 4 0.1453 0.0059 0.8146 1.0
H H39 4 0.1465 0.1076 0.2664 1.0
H H40 4 0.1465 0.1277 0.6419 1.0
H H41 4 0.1498 0.1722 0.4162 1.0
H H42 4 0.1580 0.0203 0.1149 1.0
H H43 4 0.1767 0.6118 0.1587 1.0
H H44 4 0.1826 0.5659 0.6481 1.0
H H45 4 0.1930 0.5035 0.8584 1.0
H H46 4 0.1961 0.6484 0.7137 1.0
H H47 4 0.2007 0.7450 0.0891 1.0
H H48 4 0.2056 0.7400 0.3081 1.0
H H49 4 0.2058 0.0371 0.6176 1.0
H H50 4 0.2081 0.6317 0.9257 1.0
H H51 4 0.2091 0.6150 0.4580 1.0
H H52 4 0.2153 0.2273 0.8639 1.0
H H53 4 0.2204 0.0761 0.7610 1.0
H H54 4 0.2233 0.0895 0.0038 1.0
H H55 4 0.2494 0.5408 0.9259 1.0
H H56 4 0.2736 0.0384 0.6743 1.0
H H57 4 0.2814 0.7217 0.7172 1.0
H H58 4 0.2884 0.2470 0.9718 1.0
H H59 4 0.2960 0.2482 0.2978 1.0
H H60 4 0.2992 0.5821 0.5915 1.0
H H61 4 0.2994 0.5742 0.8322 1.0
H H62 4 0.3056 0.1494 0.6506 1.0
H H63 4 0.3064 0.1288 0.1416 1.0
H H64 4 0.3163 0.5406 0.9885 1.0
H H65 4 0.3236 0.1175 0.4461 1.0
H H66 4 0.3439 0.6103 0.1612 1.0
H H67 4 0.3518 0.7412 0.2812 1.0
H H68 4 0.3596 0.2227 0.9808 1.0
H H69 4 0.3658 0.7268 0.0046 1.0
H H70 4 0.3681 0.2463 0.3308 1.0
H H71 4 0.3683 0.6390 0.4653 1.0
H H72 4 0.3742 0.0026 0.3029 1.0
H H73 4 0.3787 0.1676 0.6596 1.0
H H74 4 0.3805 0.1244 0.1699 1.0
H H75 4 0.3808 0.0621 0.4143 1.0
H H76 4 0.4156 0.6063 0.2042 1.0
H H77 4 0.4190 0.1801 0.0390 1.0
H H78 4 0.4245 0.7409 0.7875 1.0
H H79 4 0.4350 0.2427 0.8250 1.0
H H80 4 0.4389 0.7266 0.0482 1.0
H H81 4 0.4406 0.1021 0.2437 1.0
H H82 4 0.4411 0.6581 0.4793 1.0
H H83 4 0.4483 0.1691 0.6375 1.0
H H84 4 0.4804 0.6949 0.8501 1.0
H H85 4 0.4875 0.5964 0.2170 1.0
H H86 4 0.4908 0.1563 0.0554 1.0
H H87 4 0.4915 0.7495 0.6260 1.0
C C88 4 0.0062 0.6721 0.0615 1.0
C C89 4 0.0064 0.0342 0.7517 1.0
C C90 4 0.0064 0.6386 0.9279 1.0
C C91 4 0.0081 0.7182 0.3375 1.0
C C92 4 0.0084 0.6175 0.3396 1.0
C C93 4 0.0127 0.0254 0.3825 1.0
C C94 4 0.0149 0.1676 0.1679 1.0
C C95 4 0.0169 0.1531 0.5065 1.0
C C96 4 0.0258 0.1924 0.8833 1.0
C C97 4 0.0294 0.5217 0.1590 1.0
C C98 4 0.0334 0.1464 0.9314 1.0
C C99 4 0.0360 0.5341 0.7802 1.0
C C100 4 0.0468 0.5024 0.8517 1.0
C C101 4 0.0511 0.6443 0.9329 1.0
C C102 4 0.0511 0.6769 0.0674 1.0
C C103 4 0.0532 0.7163 0.3486 1.0
C C104 4 0.0541 0.6189 0.3509 1.0
C C105 4 0.0581 0.0258 0.9807 1.0
C C106 4 0.0633 0.1687 0.1774 1.0
C C107 4 0.0657 0.1498 0.5139 1.0
C C108 4 0.0691 0.5234 0.5239 1.0
C C109 4 0.0737 0.6659 0.0005 1.0
C C110 4 0.0752 0.1215 0.9331 1.0
C C111 4 0.0758 0.6680 0.3562 1.0
C C112 4 0.0861 0.0723 0.9840 1.0
C C113 4 0.0864 0.2082 0.1363 1.0
C C114 4 0.0870 0.1310 0.2248 1.0
C C115 4 0.0877 0.6181 0.6350 1.0
C C116 4 0.0881 0.1361 0.5866 1.0
C C117 4 0.0902 0.1621 0.4490 1.0
C C118 4 0.0910 0.5009 0.8946 1.0
C C119 4 0.0930 0.1928 0.8399 1.0
C C120 4 0.0972 0.6649 0.6769 1.0
C C121 4 0.0973 0.0022 0.4770 1.0
C C122 4 0.1039 0.1477 0.8856 1.0
C C123 4 0.1064 0.5256 0.5746 1.0
C C124 4 0.1173 0.5779 0.6218 1.0
C C125 4 0.1214 0.6746 0.0023 1.0
C C126 4 0.1239 0.0693 0.0348 1.0
C C127 4 0.1243 0.6708 0.3678 1.0
C C128 4 0.1275 0.5021 0.8494 1.0
C C129 4 0.1304 0.2101 0.1499 1.0
C C130 4 0.1315 0.1342 0.2341 1.0
C C131 4 0.1322 0.1371 0.5924 1.0
C C132 4 0.1332 0.0212 0.0799 1.0
C C133 4 0.1342 0.1629 0.4602 1.0
C C134 4 0.1376 0.0023 0.5150 1.0
C C135 4 0.1420 0.7128 0.0525 1.0
C C136 4 0.1465 0.6438 0.9531 1.0
C C137 4 0.1470 0.7106 0.3263 1.0
C C138 4 0.1490 0.6346 0.4178 1.0
C C139 4 0.1537 0.5539 0.2340 1.0
C C140 4 0.1602 0.5910 0.6546 1.0
C C141 4 0.1656 0.5182 0.2949 1.0
C C142 4 0.1679 0.6398 0.6949 1.0
C C143 4 0.1692 0.5020 0.8892 1.0
C C144 4 0.1757 0.0002 0.4735 1.0
C C145 4 0.1844 0.5890 0.2031 1.0
C C146 4 0.1874 0.7184 0.0544 1.0
C C147 4 0.1913 0.7125 0.3358 1.0
C C148 4 0.1915 0.6525 0.9595 1.0
C C149 4 0.1931 0.6394 0.4236 1.0
C C150 4 0.2087 0.5173 0.3290 1.0
C C151 4 0.2156 0.2000 0.0185 1.0
C C152 4 0.2174 0.1885 0.8691 1.0
C C153 4 0.2177 0.1647 0.9440 1.0
C C154 4 0.2186 0.0000 0.5130 1.0
C C155 4 0.2200 0.0734 0.8842 1.0
C C156 4 0.2201 0.1557 0.8012 1.0
C C157 4 0.2202 0.0984 0.8073 1.0
C C158 4 0.2208 0.1059 0.9526 1.0
C C159 4 0.2209 0.1840 0.7191 1.0
C C160 4 0.2266 0.5905 0.2380 1.0
C C161 4 0.2279 0.0221 0.5892 1.0
C C162 4 0.2349 0.0496 0.2330 1.0
C C163 4 0.2388 0.5531 0.3024 1.0
C C164 4 0.2446 0.1299 0.3807 1.0
C C165 4 0.2539 0.5241 0.9768 1.0
C C166 4 0.2580 0.6325 0.2059 1.0
C C167 4 0.2689 0.0223 0.6232 1.0
C C168 4 0.2762 0.0558 0.2869 1.0
C C169 4 0.2804 0.0911 0.3547 1.0
C C170 4 0.2843 0.5500 0.3415 1.0
C C171 4 0.2865 0.6833 0.7160 1.0
C C172 4 0.2867 0.6826 0.8688 1.0
C C173 4 0.2882 0.6924 0.5686 1.0
C C174 4 0.2902 0.6527 0.7890 1.0
C C175 4 0.2905 0.6571 0.6435 1.0
C C176 4 0.2941 0.5236 0.0143 1.0
C C177 4 0.2972 0.5954 0.7849 1.0
C C178 4 0.2972 0.6001 0.6410 1.0
C C179 4 0.3009 0.5696 0.7118 1.0
C C180 4 0.3068 0.2361 0.5116 1.0
C C181 4 0.3121 0.0214 0.2712 1.0
C C182 4 0.3127 0.2217 0.2729 1.0
C C183 4 0.3165 0.1752 0.6150 1.0
C C184 4 0.3189 0.1522 0.1818 1.0
C C185 4 0.3205 0.0934 0.4018 1.0
C C186 4 0.3498 0.2493 0.0163 1.0
C C187 4 0.3509 0.0243 0.3164 1.0
C C188 4 0.3548 0.0603 0.3826 1.0
C C189 4 0.3564 0.2204 0.2933 1.0
C C190 4 0.3609 0.1870 0.6215 1.0
C C191 4 0.3630 0.6337 0.1366 1.0
C C192 4 0.3639 0.1487 0.1990 1.0
C C193 4 0.3696 0.7239 0.3216 1.0
C C194 4 0.3758 0.7021 0.0454 1.0
C C195 4 0.3788 0.2257 0.5744 1.0
C C196 4 0.3793 0.6647 0.4298 1.0
C C197 4 0.3832 0.1824 0.2604 1.0
C C198 4 0.4065 0.6314 0.1634 1.0
C C199 4 0.4135 0.7357 0.3261 1.0
C C200 4 0.4203 0.7018 0.0717 1.0
C C201 4 0.4236 0.6757 0.4389 1.0
C C202 4 0.4250 0.2409 0.5825 1.0
C C203 4 0.4297 0.1769 0.2869 1.0
C C204 4 0.4363 0.6662 0.1300 1.0
C C205 4 0.4390 0.2062 0.0606 1.0
C C206 4 0.4407 0.7134 0.3860 1.0
C C207 4 0.4500 0.2237 0.3208 1.0
C C208 4 0.4537 0.1320 0.2720 1.0
C C209 4 0.4565 0.2041 0.6188 1.0
C C210 4 0.4821 0.1920 0.0705 1.0
C C211 4 0.4827 0.6693 0.1600 1.0
C C212 4 0.4871 0.7300 0.3971 1.0
C C213 4 0.4946 0.2197 0.3493 1.0
C C214 4 0.4971 0.1280 0.2966 1.0
C C215 4 0.4994 0.2201 0.6268 1.0
N N216 4 0.0388 0.0070 0.7235 1.0
N N217 4 0.0543 0.2157 0.8365 1.0
N N218 4 0.1363 0.6763 0.7089 1.0
N N219 4 0.1542 0.1742 0.1982 1.0
N N220 4 0.1562 0.1509 0.5313 1.0
N N221 4 0.2115 0.6879 0.0097 1.0
N N222 4 0.2142 0.6776 0.3818 1.0
N N223 4 0.2901 0.1992 0.5605 1.0
N N224 4 0.2930 0.1868 0.2191 1.0
N N225 4 0.3037 0.0008 0.5889 1.0
N N226 4 0.3475 0.6673 0.0783 1.0
N N227 4 0.3513 0.6883 0.3738 1.0
O O228 4 0.2037 0.2497 0.5073 1.0
O O229 4 0.2173 0.0029 0.2309 1.0
O O230 4 0.2180 0.2355 0.7133 1.0
O O231 4 0.2201 0.0165 0.8950 1.0
O O232 4 0.2225 0.0911 0.1919 1.0
O O233 4 0.2244 0.1506 0.6594 1.0
O O234 4 0.2246 0.1617 0.3320 1.0
O O235 4 0.2247 0.1771 0.0855 1.0
O O236 4 0.2393 0.1270 0.4552 1.0
O O237 4 0.2598 0.6292 0.1299 1.0
O O238 4 0.2765 0.6677 0.2506 1.0
O O239 4 0.2803 0.7338 0.8700 1.0
O O240 4 0.2832 0.7427 0.5760 1.0
O O241 4 0.2903 0.6512 0.9324 1.0
O O242 4 0.2915 0.6685 0.5020 1.0
O O243 4 0.2976 0.5914 0.3834 1.0
O O244 4 0.3050 0.5066 0.3312 1.0
O O245 4 0.3081 0.5131 0.7031 1.0
]
|
[0.249,0.165,0.239,0.364,0.196,0.255,0.116,0.156,0.29,0.153,0.32,0.508,0.168,0.142,0.619,0.389,0.848,0.523,0.243,0.988,1.0,0.649,0.317,0.277,0.265,0.203,0.19,0.19,0.164,0.16,0.16,0.153,0.145,0.138,0.137,0.13,0.126,0.12,0.118,0.115]
|
COD
|
2233015
|
C10H16O11S2Sr
|
data_[Sr4H64C40S8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1067]
_cell_length_b [14.0800]
_cell_length_c [16.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrH16C10S2O11]
_chemical_formula_sum '[Sr4 H64 C40 S8 O44]'
_cell_volume [1675.5438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1729 0.7099 0.8585 1.0
H H1 4 0.0027 0.5116 0.1547 1.0
H H2 4 0.0033 0.6118 0.5794 1.0
H H3 4 0.0160 0.8230 0.0483 0.5
H H4 4 0.0171 0.0671 0.0536 1.0
H H5 4 0.0236 0.7688 0.6137 1.0
H H6 4 0.0236 0.8929 0.0974 0.5
H H7 4 0.0240 0.3561 0.1921 1.0
H H8 4 0.0283 0.8885 0.1088 0.5
H H9 4 0.0353 0.9374 0.5758 1.0
H H10 4 0.0479 0.9502 0.8123 1.0
H H11 4 0.0628 0.3806 0.5964 1.0
H H12 4 0.0845 0.8023 0.1098 0.5
H H13 4 0.0964 0.1218 0.7533 1.0
H H14 4 0.1506 0.5320 0.7728 1.0
H H15 4 0.1677 0.4660 0.3004 1.0
H H16 4 0.1701 0.2106 0.7408 1.0
H H17 4 0.1881 0.9625 0.7577 1.0
H H18 4 0.1939 0.3169 0.6236 1.0
C C19 4 0.0014 0.9641 0.3839 1.0
C C20 4 0.0016 0.6581 0.5397 1.0
C C21 4 0.0066 0.8230 0.5012 1.0
C C22 4 0.0081 0.2968 0.0809 1.0
C C23 4 0.0120 0.1312 0.0403 1.0
C C24 4 0.0120 0.3712 0.1382 1.0
C C25 4 0.0124 0.7518 0.5603 1.0
C C26 4 0.0181 0.1990 0.0999 1.0
C C27 4 0.0216 0.9883 0.4653 1.0
C C28 4 0.0232 0.9203 0.5224 1.0
S S29 4 0.0306 0.1590 0.1998 1.0
S S30 4 0.0502 0.1092 0.4905 1.0
O O31 4 0.0060 0.8314 0.0978 0.5
O O32 4 0.0180 0.8462 0.1286 0.5
O O33 4 0.0641 0.0572 0.1964 1.0
O O34 4 0.0715 0.1801 0.7512 1.0
O O35 4 0.0879 0.9862 0.7759 1.0
O O36 4 0.0894 0.3423 0.6331 1.0
O O37 4 0.1183 0.1134 0.5719 1.0
O O38 4 0.1341 0.6546 0.0133 1.0
O O39 4 0.1493 0.6811 0.2638 1.0
O O40 4 0.1813 0.1469 0.4324 1.0
O O41 4 0.1872 0.2077 0.2377 1.0
O O42 4 0.2189 0.5424 0.8127 1.0
]
|
[0.278,0.424,0.197,0.522,0.331,0.426,0.426,0.293,0.166,0.515,0.293,0.576,0.726,0.309,0.195,0.195,0.235,0.166,0.612,0.305,1.0,0.694,0.522,0.454,0.429,0.383,0.376,0.375,0.372,0.36,0.351,0.344,0.34,0.339,0.329,0.328,0.325,0.32,0.316,0.314]
|
COD
|
2230895
|
C12H14Cu3N6O8
|
data_[Cu6H28C24N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8297]
_cell_length_b [9.4906]
_cell_length_c [7.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3H14C12(N3O4)2]
_chemical_formula_sum '[Cu6 H28 C24 N12 O16]'
_cell_volume [918.9885]
_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 4 0.0357 0.0093 0.2153 1.0
Cu Cu1 2 0.5000 0.0000 0.0000 1.0
H H2 4 0.1330 0.0050 0.6080 1.0
H H3 4 0.1877 0.1935 0.0591 1.0
H H4 4 0.1881 0.7100 0.6463 1.0
H H5 4 0.2290 0.0430 0.5930 1.0
H H6 4 0.3458 0.7254 0.5941 1.0
H H7 4 0.4120 0.0010 0.6070 1.0
H H8 4 0.4760 0.6130 0.1100 1.0
C C9 4 0.0122 0.2013 0.2401 1.0
C C10 4 0.2195 0.1067 0.0676 1.0
C C11 4 0.2199 0.6284 0.6185 1.0
C C12 4 0.3146 0.0996 0.0357 1.0
C C13 4 0.3148 0.6381 0.5874 1.0
C C14 4 0.3724 0.2253 0.9896 1.0
N N15 4 0.0012 0.6803 0.7466 1.0
N N16 4 0.1722 0.5069 0.6101 1.0
N N17 4 0.3627 0.5237 0.5479 1.0
O O18 4 0.1922 0.5271 0.1144 1.0
O O19 4 0.3342 0.1571 0.4833 1.0
O O20 4 0.4460 0.5613 0.1737 1.0
O O21 4 0.4584 0.1989 0.9606 1.0
]
|
[0.22,0.208,0.913,0.581,0.513,0.918,0.457,0.126,0.58,0.3,0.648,0.742,0.342,0.98,0.304,0.609,0.654,0.479,0.182,0.426,1.0,0.371,0.305,0.304,0.271,0.249,0.21,0.209,0.208,0.205,0.2,0.195,0.191,0.189,0.184,0.171,0.17,0.153,0.151,0.138]
|
COD
|
2240934
|
C15H19FeNO4
|
data_[Fe8H152C120N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2225]
_cell_length_b [14.8991]
_cell_length_c [17.2727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeH19C15NO4]
_chemical_formula_sum '[Fe8 H152 C120 N8 O32]'
_cell_volume [2888.0844]
_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
[
Fe Fe0 8 0.1507 0.1481 0.4947 1.0
H H1 8 0.0070 0.1750 0.7542 1.0
H H2 8 0.0214 0.2118 0.6155 1.0
H H3 8 0.0229 0.6170 0.2419 1.0
H H4 8 0.0236 0.2189 0.3752 1.0
H H5 8 0.0345 0.0199 0.9091 1.0
H H6 8 0.0350 0.5191 0.2088 1.0
H H7 8 0.0372 0.0622 0.1268 1.0
H H8 8 0.0415 0.5309 0.6681 1.0
H H9 8 0.0891 0.5158 0.0532 1.0
H H10 8 0.0900 0.6637 0.0051 1.0
H H11 8 0.1122 0.6365 0.5139 1.0
H H12 8 0.1177 0.5037 0.9076 1.0
H H13 8 0.1366 0.6592 0.3575 1.0
H H14 8 0.1486 0.5830 0.2080 1.0
H H15 8 0.1581 0.0119 0.8079 1.0
H H16 8 0.2035 0.1958 0.0702 1.0
H H17 8 0.2043 0.1918 0.9249 1.0
H H18 8 0.2436 0.5700 0.6199 1.0
H H19 8 0.2493 0.1154 0.3202 1.0
C C20 8 0.0055 0.5090 0.3608 1.0
C C21 8 0.0201 0.6974 0.0051 1.0
C C22 8 0.0419 0.2265 0.5623 1.0
C C23 8 0.0431 0.2295 0.4288 1.0
C C24 8 0.0746 0.5669 0.2356 1.0
C C25 8 0.1432 0.2235 0.0383 1.0
C C26 8 0.1439 0.2217 0.9555 1.0
C C27 8 0.1527 0.0154 0.5278 1.0
C C28 8 0.1673 0.0230 0.4458 1.0
C C29 8 0.1700 0.2047 0.7465 1.0
C C30 8 0.1788 0.6003 0.5050 1.0
C C31 8 0.1859 0.6052 0.3538 1.0
C C32 8 0.2044 0.6617 0.7576 1.0
C C33 8 0.2289 0.5763 0.4316 1.0
C C34 8 0.2474 0.0631 0.5640 1.0
N N35 8 0.1114 0.5348 0.3139 1.0
O O36 8 0.0841 0.1469 0.7570 1.0
O O37 8 0.1182 0.7134 0.7434 1.0
O O38 8 0.1574 0.2166 0.2300 1.0
O O39 8 0.1990 0.5822 0.7787 1.0
]
|
[0.425,0.55,0.187,0.264,0.354,0.464,0.22,0.54,0.541,0.234,0.266,0.436,0.725,0.576,0.203,0.744,0.631,0.645,0.973,0.507,1.0,0.84,0.688,0.687,0.63,0.615,0.583,0.552,0.546,0.447,0.431,0.423,0.419,0.418,0.401,0.395,0.384,0.367,0.367,0.366]
|
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