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
|
2008084
|
C13H14ClN3O3
|
data_[H28C26N6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7970]
_cell_length_b [9.4921]
_cell_length_c [9.7074]
_cell_angle_alpha [89.5060]
_cell_angle_beta [74.1240]
_cell_angle_gamma [79.2420]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C13N3ClO3]
_chemical_formula_sum '[H28 C26 N6 Cl2 O6]'
_cell_volume [678.2089]
_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 0.0630 0.1590 0.5450 1.0
H H1 2 0.0690 0.6270 0.7650 1.0
H H2 2 0.0710 0.9990 0.1230 1.0
H H3 2 0.1000 0.7460 0.7310 1.0
H H4 2 0.1190 0.3840 0.9640 1.0
H H5 2 0.2080 0.2110 0.2840 1.0
H H6 2 0.2520 0.9040 0.9000 1.0
H H7 2 0.2830 0.0000 0.4330 1.0
H H8 2 0.3040 0.1660 0.9810 1.0
H H9 2 0.3340 0.5220 0.1000 1.0
H H10 2 0.3590 0.2190 0.3150 1.0
H H11 2 0.3640 0.4180 0.5700 1.0
H H12 2 0.3940 0.6500 0.8900 1.0
H H13 2 0.4760 0.9320 0.2330 1.0
C C14 2 0.0496 0.1087 0.6303 1.0
C C15 2 0.0866 0.8281 0.2377 1.0
C C16 2 0.1229 0.9068 0.1134 1.0
C C17 2 0.1763 0.6857 0.2280 1.0
C C18 2 0.2085 0.3420 0.8862 1.0
C C19 2 0.2374 0.8433 0.9855 1.0
C C20 2 0.2891 0.6209 0.0994 1.0
C C21 2 0.3174 0.6998 0.9782 1.0
C C22 2 0.3174 0.2112 0.8900 1.0
C C23 2 0.3499 0.3624 0.6506 1.0
C C24 2 0.4010 0.8178 0.4996 1.0
C C25 2 0.4475 0.1533 0.7665 1.0
C C26 2 0.4645 0.2299 0.6426 1.0
N N27 2 0.1522 0.9876 0.6314 1.0
N N28 2 0.2230 0.4187 0.7693 1.0
N N29 2 0.2802 0.9410 0.5031 1.0
Cl Cl30 2 0.1474 0.5823 0.3785 1.0
O O31 2 0.0190 0.7054 0.7607 1.0
O O32 2 0.2949 0.1704 0.2985 1.0
O O33 2 0.4019 0.7475 0.6061 1.0
]
|
[0.297,0.601,0.287,0.459,0.47,0.26,0.366,0.146,0.324,0.341,0.385,0.332,0.347,0.42,0.212,0.268,0.912,0.537,0.241,0.384,1.0,0.375,0.271,0.234,0.185,0.177,0.155,0.152,0.151,0.145,0.133,0.12,0.116,0.104,0.1,0.096,0.095,0.091,0.09,0.089]
|
COD
|
2226274
|
C9H14ClNO6
|
data_[H56C36N4Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2301]
_cell_length_b [10.7825]
_cell_length_c [13.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C9NClO6]
_chemical_formula_sum '[H56 C36 N4 Cl4 O24]'
_cell_volume [1219.5831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1085 0.2583 0.5554 1.0
H H1 8 0.1200 0.4090 0.1200 1.0
H H2 8 0.1560 0.3150 0.0780 1.0
H H3 8 0.1638 0.3437 0.6455 1.0
H H4 8 0.2240 0.2664 0.3784 1.0
H H5 8 0.2391 0.0230 0.0024 1.0
H H6 4 0.0000 0.1011 0.2500 1.0
H H7 4 0.0000 0.3210 0.7500 1.0
C C8 8 0.0776 0.0469 0.6817 1.0
C C9 8 0.0800 0.1764 0.6835 1.0
C C10 8 0.1544 0.0320 0.1112 1.0
C C11 8 0.1647 0.2605 0.6209 1.0
C C12 4 0.0000 0.0148 0.2500 1.0
N N13 4 0.0000 0.2326 0.7500 1.0
Cl Cl14 4 0.0000 0.4743 0.2500 1.0
O O15 8 0.1599 0.3871 0.0727 1.0
O O16 8 0.1671 0.1435 0.1240 1.0
O O17 8 0.1999 0.0266 0.5376 1.0
]
|
[0.398,0.736,0.545,0.609,0.63,0.608,0.305,0.481,0.537,0.447,0.649,0.397,0.233,0.447,0.736,0.524,0.437,0.53,0.648,0.629,1.0,0.8,0.735,0.583,0.545,0.537,0.452,0.383,0.352,0.339,0.33,0.284,0.28,0.274,0.266,0.262,0.248,0.245,0.241,0.241]
|
COD
|
2018016
|
C17H12Cl2O7
|
data_[H48C68Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.9276]
_cell_length_b [11.3625]
_cell_length_c [16.5006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H12C17Cl2O7]
_chemical_formula_sum '[H48 C68 Cl8 O28]'
_cell_volume [1668.7590]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0332 0.1220 0.8852 1.0
H H1 2 0.0340 0.2414 0.4615 1.0
H H2 2 0.0418 0.8023 0.8798 1.0
H H3 2 0.0540 0.9176 0.8250 1.0
H H4 2 0.0584 0.4500 0.3803 1.0
H H5 2 0.0779 0.8914 0.0737 1.0
H H6 2 0.0887 0.0099 0.1262 1.0
H H7 2 0.0921 0.9929 0.2825 1.0
H H8 2 0.0948 0.2610 0.5998 1.0
H H9 2 0.0992 0.3845 0.2991 1.0
H H10 2 0.0994 0.7919 0.7907 1.0
H H11 2 0.1162 0.5244 0.3065 1.0
H H12 2 0.1855 0.4140 0.7642 1.0
H H13 2 0.2050 0.3402 0.5505 1.0
H H14 2 0.2387 0.9430 0.1054 1.0
H H15 2 0.2567 0.2971 0.6407 1.0
H H16 2 0.2995 0.7526 0.6391 1.0
H H17 2 0.3082 0.5935 0.8067 1.0
H H18 2 0.3136 0.5147 0.1538 1.0
H H19 2 0.3351 0.6954 0.2621 1.0
H H20 2 0.3583 0.7585 0.1773 1.0
H H21 2 0.4071 0.5065 0.7563 1.0
H H22 2 0.4876 0.6023 0.8159 1.0
H H23 2 0.4880 0.7643 0.2498 1.0
C C24 2 0.0305 0.1208 0.3660 1.0
C C25 2 0.0845 0.1747 0.4421 1.0
C C26 2 0.0889 0.2650 0.8123 1.0
C C27 2 0.0996 0.8412 0.8394 1.0
C C28 2 0.1005 0.1864 0.8830 1.0
C C29 2 0.1215 0.0253 0.3344 1.0
C C30 2 0.1259 0.4498 0.3362 1.0
C C31 2 0.1359 0.9635 0.0851 1.0
C C32 2 0.1936 0.3621 0.8095 1.0
C C33 2 0.1999 0.2757 0.5897 1.0
C C34 2 0.2052 0.1315 0.4855 1.0
C C35 2 0.2077 0.2050 0.9460 1.0
C C36 2 0.2143 0.1341 0.0196 1.0
C C37 2 0.2441 0.9830 0.3763 1.0
C C38 2 0.2601 0.8595 0.8745 1.0
C C39 2 0.2710 0.9240 0.5248 1.0
C C40 2 0.2854 0.4350 0.3713 1.0
C C41 2 0.2904 0.0248 0.4607 1.0
C C42 2 0.2978 0.3869 0.0217 1.0
C C43 2 0.3030 0.3808 0.8699 1.0
C C44 2 0.3144 0.3043 0.9465 1.0
C C45 2 0.3179 0.7952 0.9430 1.0
C C46 2 0.3348 0.8830 0.3471 1.0
C C47 2 0.3390 0.5031 0.4375 1.0
C C48 2 0.3560 0.9402 0.8397 1.0
C C49 2 0.3791 0.7635 0.2364 1.0
C C50 2 0.3820 0.3536 0.3376 1.0
C C51 2 0.4020 0.5485 0.8079 1.0
C C52 2 0.4176 0.9111 0.5675 1.0
C C53 2 0.4451 0.3932 0.0621 1.0
C C54 2 0.4637 0.8154 0.9743 1.0
C C55 2 0.4678 0.8393 0.6324 1.0
C C56 2 0.4875 0.4899 0.4675 1.0
C C57 2 0.4967 0.4567 0.1309 1.0
Cl Cl58 2 0.2127 0.6884 0.9864 1.0
Cl Cl59 2 0.2271 0.6030 0.4833 1.0
Cl Cl60 2 0.2904 0.0217 0.7550 1.0
Cl Cl61 2 0.3183 0.2683 0.2551 1.0
O O62 2 0.0111 0.7473 0.2422 1.0
O O63 2 0.0860 0.6517 0.6725 1.0
O O64 2 0.1396 0.0322 0.0110 1.0
O O65 2 0.1531 0.8759 0.5352 1.0
O O66 2 0.1824 0.4357 0.0367 1.0
O O67 2 0.2635 0.1708 0.5572 1.0
O O68 2 0.2793 0.1632 0.0833 1.0
O O69 2 0.3138 0.8709 0.2660 1.0
O O70 2 0.3804 0.7615 0.6680 1.0
O O71 2 0.4034 0.5313 0.1683 1.0
O O72 2 0.4067 0.4637 0.8747 1.0
O O73 2 0.4118 0.8220 0.3907 1.0
O O74 2 0.4490 0.0517 0.4683 1.0
O O75 2 0.4677 0.2591 0.9595 1.0
]
|
[0.268,0.268,0.347,0.221,0.341,0.3,0.3,0.484,0.484,0.365,0.285,0.285,0.476,0.476,0.477,0.206,0.206,0.156,0.37,0.25,1.0,0.986,0.333,0.246,0.244,0.208,0.207,0.194,0.189,0.183,0.161,0.16,0.147,0.147,0.143,0.133,0.129,0.114,0.114,0.113]
|
COD
|
2207158
|
C14H16N2O2
|
data_[H128C112N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.9420]
_cell_length_b [6.7388]
_cell_length_c [17.9594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8C7NO]
_chemical_formula_sum '[H128 C112 N16 O16]'
_cell_volume [2495.1438]
_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 0.0046 0.2840 0.6901 1.0
H H1 8 0.0143 0.2014 0.1835 1.0
H H2 8 0.0491 0.3375 0.3472 1.0
H H3 8 0.0561 0.1018 0.3586 1.0
H H4 8 0.0640 0.2580 0.9656 1.0
H H5 8 0.0678 0.2391 0.0966 1.0
H H6 8 0.1042 0.2988 0.8009 1.0
H H7 8 0.1367 0.2221 0.2658 1.0
H H8 8 0.1572 0.0350 0.5020 1.0
H H9 8 0.1754 0.0786 0.3429 1.0
H H10 8 0.1809 0.3142 0.3552 1.0
H H11 8 0.1832 0.1953 0.1705 1.0
H H12 8 0.1861 0.3550 0.9910 1.0
H H13 8 0.1883 0.4470 0.5170 1.0
H H14 8 0.2143 0.0220 0.0011 1.0
H H15 8 0.2268 0.3082 0.8565 1.0
C C16 8 0.0251 0.2564 0.9720 1.0
C C17 8 0.0272 0.2435 0.0488 1.0
C C18 8 0.0304 0.2177 0.3590 1.0
C C19 8 0.0309 0.2368 0.4430 1.0
C C20 8 0.0358 0.2675 0.5982 1.0
C C21 8 0.0424 0.2815 0.6811 1.0
C C22 8 0.0916 0.2634 0.5839 1.0
C C23 8 0.1011 0.2913 0.7464 1.0
C C24 8 0.1552 0.2792 0.6543 1.0
C C25 8 0.1593 0.2906 0.7348 1.0
C C26 8 0.1767 0.7946 0.8170 1.0
C C27 8 0.2215 0.3008 0.8011 1.0
C C28 8 0.2256 0.1998 0.2150 1.0
C C29 8 0.2337 0.2072 0.2972 1.0
N N30 8 0.0886 0.2451 0.5074 1.0
N N31 8 0.2080 0.2834 0.6387 1.0
O O32 8 0.1754 0.0684 0.9910 1.0
O O33 8 0.1957 0.4772 0.9847 1.0
]
|
[0.176,0.415,0.349,0.355,0.173,0.511,0.153,0.522,0.98,0.309,0.261,0.245,0.943,0.37,0.807,0.347,0.82,0.209,0.191,0.639,1.0,0.481,0.239,0.235,0.148,0.143,0.125,0.122,0.121,0.116,0.112,0.109,0.108,0.106,0.104,0.1,0.094,0.094,0.09,0.089]
|
COD
|
2234393
|
C10H10ClNO4
|
data_[H20C20N2Cl2O8]
loop_
_atom_type_symbol
_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/m]
_cell_length_a [3.8932]
_cell_length_b [9.1841]
_cell_length_c [14.8394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H10C10NClO4]
_chemical_formula_sum '[H20 C20 N2 Cl2 O8]'
_cell_volume [529.5062]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0214 0.0332 0.2053 1.0
H H1 4 0.0626 0.1353 0.5212 1.0
H H2 4 0.2080 0.5328 0.9423 1.0
H H3 4 0.3140 0.1680 0.3260 1.0
H H4 2 0.0200 0.2500 0.3440 1.0
H H5 2 0.4130 0.7500 0.2950 1.0
C C6 4 0.0243 0.6205 0.8248 1.0
C C7 4 0.1599 0.6203 0.9125 1.0
C C8 4 0.1966 0.1779 0.5682 1.0
C C9 4 0.3753 0.0740 0.6309 1.0
C C10 2 0.0427 0.2500 0.2176 1.0
C C11 2 0.2237 0.7500 0.9557 1.0
N N12 2 0.1795 0.2500 0.3112 1.0
Cl Cl13 2 0.3847 0.7500 0.0670 1.0
O O14 4 0.3335 0.5572 0.6159 1.0
O O15 4 0.4349 0.6194 0.3024 1.0
]
|
[0.314,0.28,0.345,0.529,0.383,0.199,0.359,0.267,0.225,0.3,0.351,0.592,0.569,0.533,0.546,0.215,0.399,0.267,0.571,0.545,1.0,0.726,0.306,0.298,0.234,0.19,0.18,0.152,0.148,0.142,0.14,0.111,0.107,0.107,0.107,0.105,0.098,0.096,0.095,0.091]
|
COD
|
2228802
|
C11H20ClN3NiO3
|
data_[Ni4H80C44N12Cl4O12]
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 [7.1062]
_cell_length_b [11.6685]
_cell_length_c [18.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiH20C11N3ClO3]
_chemical_formula_sum '[Ni4 H80 C44 N12 Cl4 O12]'
_cell_volume [1455.7466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2616 0.6549 0.6254 1.0
H H1 4 0.0651 0.6585 0.9959 1.0
H H2 4 0.1240 0.6670 0.1360 1.0
H H3 4 0.1250 0.1170 0.2390 1.0
H H4 4 0.1380 0.0940 0.6920 1.0
H H5 4 0.1570 0.0990 0.1730 1.0
H H6 4 0.1736 0.7485 0.7739 1.0
H H7 4 0.2042 0.6636 0.4222 1.0
H H8 4 0.2080 0.1970 0.7000 1.0
H H9 4 0.2196 0.0139 0.8624 1.0
H H10 4 0.2548 0.2100 0.8652 1.0
H H11 4 0.2575 0.5415 0.0867 1.0
H H12 4 0.2600 0.5950 0.7530 1.0
H H13 4 0.2635 0.6556 0.9732 1.0
H H14 4 0.2868 0.1939 0.4758 1.0
H H15 4 0.3045 0.2117 0.0879 1.0
H H16 4 0.3251 0.5902 0.2420 1.0
H H17 4 0.3931 0.7431 0.8237 1.0
H H18 4 0.4430 0.6201 0.0958 1.0
H H19 4 0.4580 0.6160 0.7470 1.0
H H20 4 0.4989 0.6647 0.2296 1.0
C C21 4 0.2028 0.6786 0.0123 1.0
C C22 4 0.2223 0.6301 0.4698 1.0
C C23 4 0.2370 0.0530 0.9081 1.0
C C24 4 0.2432 0.5084 0.4745 1.0
C C25 4 0.2563 0.1701 0.9094 1.0
C C26 4 0.2664 0.0502 0.0428 1.0
C C27 4 0.2775 0.2266 0.9755 1.0
C C28 4 0.2861 0.1705 0.0429 1.0
C C29 4 0.3020 0.6201 0.0871 1.0
C C30 4 0.3082 0.7410 0.7721 1.0
C C31 4 0.3598 0.6642 0.2253 1.0
N N32 4 0.2263 0.6975 0.5263 1.0
N N33 4 0.2467 0.6873 0.1475 1.0
N N34 4 0.3358 0.6311 0.7336 1.0
Cl Cl35 4 0.1375 0.0263 0.3500 1.0
O O36 4 0.1147 0.1467 0.1971 1.0
O O37 4 0.2403 0.1297 0.7029 1.0
O O38 4 0.2753 0.0003 0.1090 1.0
]
|
[0.29,0.293,0.28,0.519,0.156,0.322,0.14,0.206,0.35,0.167,0.422,0.454,0.376,0.573,0.641,0.528,0.457,0.491,0.47,0.596,1.0,0.282,0.171,0.158,0.149,0.125,0.122,0.117,0.101,0.101,0.098,0.095,0.092,0.091,0.088,0.087,0.081,0.079,0.077,0.076]
|
COD
|
2203814
|
C26H24As2S2
|
data_[As8H96C104S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9760]
_cell_length_b [9.1680]
_cell_length_c [17.6350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AsH12C13S]
_chemical_formula_sum '[As8 H96 C104 S8]'
_cell_volume [2467.2749]
_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
[
As As0 8 0.1296 0.0865 0.3500 1.0
H H1 8 0.0335 0.4113 0.6866 1.0
H H2 8 0.0515 0.1192 0.2091 1.0
H H3 8 0.0591 0.0484 0.7281 1.0
H H4 8 0.0678 0.2581 0.5981 1.0
H H5 8 0.0886 0.1772 0.0761 1.0
H H6 8 0.0927 0.0243 0.4994 1.0
H H7 8 0.1235 0.4021 0.0387 1.0
H H8 8 0.1393 0.4402 0.2662 1.0
H H9 8 0.1593 0.4297 0.9233 1.0
H H10 8 0.1639 0.2300 0.8453 1.0
H H11 8 0.2078 0.2558 0.5856 1.0
H H12 8 0.2213 0.0600 0.7458 1.0
C C13 8 0.0462 0.0458 0.2470 1.0
C C14 8 0.0901 0.4099 0.6823 1.0
C C15 8 0.1040 0.1875 0.0295 1.0
C C16 8 0.1061 0.0674 0.9836 1.0
C C17 8 0.1104 0.3196 0.6295 1.0
C C18 8 0.1244 0.3213 0.0071 1.0
C C19 8 0.1281 0.0829 0.9140 1.0
C C20 8 0.1460 0.3376 0.9386 1.0
C C21 8 0.1484 0.2185 0.8919 1.0
C C22 8 0.1530 0.4990 0.7293 1.0
C C23 8 0.1942 0.3182 0.6219 1.0
C C24 8 0.2362 0.4990 0.7223 1.0
C C25 8 0.2430 0.0915 0.3322 1.0
S S26 8 0.0978 0.2755 0.3992 1.0
]
|
[0.513,0.294,0.261,0.184,0.282,0.79,0.523,0.833,0.318,0.892,0.277,0.605,0.315,0.397,0.431,0.234,0.451,0.365,0.864,0.855,1.0,0.511,0.312,0.284,0.28,0.278,0.259,0.258,0.257,0.221,0.218,0.212,0.207,0.196,0.193,0.19,0.182,0.169,0.164,0.162]
|
COD
|
2212892
|
C18H30Br2N6O8
|
data_[H30C18Br2N6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9315]
_cell_length_b [9.3740]
_cell_length_c [11.7210]
_cell_angle_alpha [107.5700]
_cell_angle_beta [92.1010]
_cell_angle_gamma [96.3890]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C9BrN3O4]
_chemical_formula_sum '[H30 C18 Br2 N6 O8]'
_cell_volume [615.7481]
_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 0.0577 0.2753 0.7993 1.0
H H1 2 0.0814 0.7650 0.8292 1.0
H H2 2 0.0815 0.7010 0.0396 1.0
H H3 2 0.0918 0.6207 0.4324 1.0
H H4 2 0.1721 0.4761 0.3833 1.0
H H5 2 0.2096 0.5674 0.2133 1.0
H H6 2 0.2342 0.2285 0.6213 1.0
H H7 2 0.2797 0.9377 0.4426 1.0
H H8 2 0.2971 0.6688 0.6866 1.0
H H9 2 0.3431 0.5596 0.1116 1.0
H H10 2 0.3594 0.0173 0.2693 1.0
H H11 2 0.4012 0.5228 0.6884 1.0
H H12 2 0.4480 0.8433 0.4863 1.0
H H13 2 0.4550 0.3183 0.2568 1.0
H H14 2 0.4707 0.0244 0.9082 1.0
C C15 2 0.1408 0.1775 0.9929 1.0
C C16 2 0.1752 0.2156 0.7865 1.0
C C17 2 0.2443 0.1551 0.8737 1.0
C C18 2 0.2808 0.1875 0.6799 1.0
C C19 2 0.3034 0.6388 0.8513 1.0
C C20 2 0.3949 0.6270 0.7316 1.0
C C21 2 0.4211 0.0666 0.8509 1.0
C C22 2 0.4389 0.9276 0.4552 1.0
C C23 2 0.4780 0.9587 0.2551 1.0
Br Br24 2 0.0589 0.2031 0.3924 1.0
N N25 2 0.0330 0.7405 0.9875 1.0
N N26 2 0.1310 0.7225 0.8790 1.0
N N27 2 0.4510 0.1007 0.6608 1.0
O O28 2 0.1787 0.5681 0.3847 1.0
O O29 2 0.2128 0.1210 0.0664 1.0
O O30 2 0.2477 0.6047 0.1579 1.0
O O31 2 0.3817 0.5801 0.9221 1.0
]
|
[0.296,0.357,0.356,0.356,0.309,0.36,0.342,0.333,0.417,0.253,0.255,0.41,0.585,0.557,0.257,0.629,0.581,0.409,0.469,0.403,1.0,0.328,0.306,0.293,0.289,0.283,0.278,0.276,0.266,0.254,0.247,0.244,0.243,0.24,0.227,0.222,0.216,0.215,0.212,0.207]
|
COD
|
2219749
|
C11H11N3O5S
|
data_[H44C44S4N12O20]
loop_
_atom_type_symbol
_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 [6.7766]
_cell_length_b [8.3932]
_cell_length_c [22.4829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H11C11SN3O5]
_chemical_formula_sum '[H44 C44 S4 N12 O20]'
_cell_volume [1234.1668]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0766 0.5013 0.3088 1.0
H H1 4 0.1250 0.0270 0.9400 1.0
H H2 4 0.2080 0.1362 0.4542 1.0
H H3 4 0.2192 0.6265 0.9245 1.0
H H4 4 0.2340 0.0790 0.9970 1.0
H H5 4 0.2489 0.6989 0.6891 1.0
H H6 4 0.2911 0.6770 0.4981 1.0
H H7 4 0.3600 0.5099 0.1336 1.0
H H8 4 0.3732 0.7323 0.5989 1.0
H H9 4 0.4009 0.5275 0.3779 1.0
H H10 4 0.4237 0.1774 0.7426 1.0
C C11 4 0.1393 0.6475 0.2432 1.0
C C12 4 0.1787 0.5659 0.2989 1.0
C C13 4 0.2383 0.0546 0.4846 1.0
C C14 4 0.2471 0.6006 0.9670 1.0
C C15 4 0.2736 0.0942 0.5474 1.0
C C16 4 0.2820 0.7447 0.2270 1.0
C C17 4 0.3289 0.5312 0.0907 1.0
C C18 4 0.3369 0.6835 0.0698 1.0
C C19 4 0.3699 0.5811 0.3393 1.0
C C20 4 0.4748 0.7420 0.7676 1.0
C C21 4 0.4814 0.1762 0.1767 1.0
S S22 4 0.2334 0.1882 0.1255 1.0
N N23 4 0.0648 0.1341 0.2998 1.0
N N24 4 0.2540 0.2477 0.0600 1.0
N N25 4 0.2952 0.7176 0.0097 1.0
O O26 4 0.1001 0.2106 0.3478 1.0
O O27 4 0.1159 0.2063 0.6537 1.0
O O28 4 0.1635 0.0240 0.1158 1.0
O O29 4 0.1917 0.0497 0.2851 1.0
O O30 4 0.2396 0.0224 0.9664 1.0
]
|
[0.303,0.347,0.292,0.365,0.494,0.325,0.339,0.398,0.265,0.464,0.276,0.336,0.671,0.835,0.282,0.265,0.48,0.321,0.448,0.352,1.0,0.526,0.521,0.374,0.372,0.286,0.281,0.266,0.254,0.235,0.227,0.225,0.22,0.209,0.195,0.193,0.188,0.184,0.18,0.178]
|
COD
|
2230602
|
C13H14O3S2
|
data_[H28C26S4O6]
loop_
_atom_type_symbol
_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]
_cell_length_a [8.6130]
_cell_length_b [5.9961]
_cell_length_c [13.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H14C13S2O3]
_chemical_formula_sum '[H28 C26 S4 O6]'
_cell_volume [671.5167]
_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 0.0465 0.6263 0.4870 1.0
H H1 2 0.0638 0.3400 0.0535 1.0
H H2 2 0.1110 0.6540 0.2261 1.0
H H3 2 0.1265 0.7255 0.6617 1.0
H H4 2 0.1479 0.6996 0.8707 1.0
H H5 2 0.1611 0.8368 0.4993 1.0
H H6 2 0.3035 0.6624 0.6477 1.0
H H7 2 0.3190 0.7912 0.1482 1.0
H H8 2 0.3336 0.3284 0.0313 1.0
H H9 2 0.3554 0.0901 0.9803 1.0
H H10 2 0.4116 0.1822 0.2915 1.0
H H11 2 0.4385 0.7991 0.4282 1.0
H H12 2 0.4457 0.1455 0.0922 1.0
H H13 2 0.4458 0.0244 0.6837 1.0
C C14 2 0.0366 0.4163 0.8155 1.0
C C15 2 0.0527 0.6179 0.8665 1.0
C C16 2 0.0732 0.2003 0.0880 1.0
C C17 2 0.1017 0.7926 0.1907 1.0
C C18 2 0.1556 0.6739 0.5105 1.0
C C19 2 0.1919 0.6291 0.6235 1.0
C C20 2 0.2126 0.0795 0.0925 1.0
C C21 2 0.2247 0.8748 0.1446 1.0
C C22 2 0.2621 0.5599 0.4448 1.0
C C23 2 0.3486 0.1686 0.0450 1.0
C C24 2 0.3827 0.3018 0.3324 1.0
C C25 2 0.3976 0.6547 0.4110 1.0
C C26 2 0.4623 0.4953 0.3466 1.0
S S27 2 0.1933 0.3117 0.7571 1.0
S S28 2 0.2245 0.2978 0.3967 1.0
O O29 2 0.1591 0.3941 0.6420 1.0
O O30 2 0.1803 0.0753 0.7505 1.0
O O31 2 0.3358 0.4105 0.8041 1.0
]
|
[0.27,0.241,0.22,0.331,0.34,0.209,0.201,0.292,0.317,0.203,0.837,0.177,0.201,0.605,0.577,0.365,0.282,0.412,0.45,0.431,1.0,0.967,0.925,0.92,0.803,0.765,0.734,0.732,0.724,0.709,0.704,0.693,0.668,0.53,0.525,0.462,0.434,0.428,0.425,0.412]
|
COD
|
2011127
|
C27H29O9Os3PS
|
data_[P8H232Os24C216S8O72]
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
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8930]
_cell_length_b [9.0100]
_cell_length_c [33.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PH29Os3C27SO9]
_chemical_formula_sum '[P8 H232 Os24 C216 S8 O72]'
_cell_volume [6286.1901]
_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
[
P P0 8 0.1538 0.2211 0.8137 1.0
H H1 8 0.0059 0.1450 0.3635 1.0
H H2 8 0.0123 0.3011 0.5013 1.0
H H3 8 0.0130 0.2178 0.8160 1.0
H H4 8 0.0349 0.2168 0.1713 1.0
H H5 8 0.0366 0.1406 0.8556 1.0
H H6 8 0.0380 0.0026 0.7058 1.0
H H7 8 0.0474 0.4242 0.5579 1.0
H H8 8 0.0490 0.2029 0.2859 1.0
H H9 8 0.0513 0.4386 0.2209 1.0
H H10 8 0.0514 0.0680 0.4853 1.0
H H11 8 0.0566 0.3408 0.7568 1.0
H H12 8 0.0610 0.0338 0.6621 1.0
H H13 8 0.0737 0.2814 0.3251 1.0
H H14 8 0.0799 0.0777 0.7785 1.0
H H15 8 0.0800 0.3773 0.6785 1.0
H H16 8 0.0804 0.4694 0.7851 1.0
H H17 8 0.1201 0.4818 0.1673 1.0
H H18 8 0.1229 0.4024 0.2316 1.0
H H19 8 0.1263 0.0721 0.3461 1.0
H H20 8 0.1285 0.3220 0.5972 1.0
H H21 8 0.1333 0.0301 0.0240 1.0
H H22 8 0.1405 0.1724 0.7247 1.0
H H23 8 0.1465 0.1010 0.3019 1.0
Os Os24 8 0.1612 0.3599 0.8729 1.0
H H25 8 0.1848 0.3007 0.6709 1.0
H H26 8 0.1863 0.4104 0.7716 1.0
Os Os27 8 0.2076 0.1921 0.1047 1.0
H H28 8 0.2102 0.4257 0.6997 1.0
Os Os29 8 0.2111 0.4803 0.9455 1.0
H H30 8 0.2132 0.2015 0.7346 1.0
H H31 8 0.2150 0.1280 0.8090 1.0
H H32 8 0.2350 0.1850 0.0520 1.0
C C33 8 0.0018 0.1444 0.1652 1.0
C C34 8 0.0243 0.0061 0.6779 1.0
C C35 8 0.0282 0.1248 0.8273 1.0
C C36 8 0.0437 0.2579 0.5176 1.0
C C37 8 0.0585 0.1879 0.3141 1.0
C C38 8 0.0651 0.3330 0.5511 1.0
C C39 8 0.0676 0.1194 0.5074 1.0
C C40 8 0.0770 0.4305 0.8733 1.0
C C41 8 0.0898 0.0810 0.8073 1.0
C C42 8 0.0904 0.4131 0.7612 1.0
C C43 8 0.0932 0.4823 0.2253 1.0
C C44 8 0.1110 0.0728 0.3186 1.0
C C45 8 0.1132 0.2716 0.5747 1.0
C C46 8 0.1135 0.4439 0.6879 1.0
C C47 8 0.1156 0.0609 0.5309 1.0
C C48 8 0.1216 0.2278 0.0853 1.0
C C49 8 0.1385 0.1348 0.5648 1.0
C C50 8 0.1397 0.1910 0.9060 1.0
C C51 8 0.1494 0.3771 0.9742 1.0
C C52 8 0.1538 0.3332 0.7676 1.0
C C53 8 0.1556 0.3604 0.4335 1.0
C C54 8 0.1720 0.2490 0.7304 1.0
C C55 8 0.1753 0.3565 0.6949 1.0
C C56 8 0.1903 0.1791 0.1602 1.0
C C57 8 0.1908 0.4659 0.3445 1.0
C C58 8 0.2295 0.3977 0.1090 1.0
C C59 8 0.2463 0.4487 0.4955 1.0
S S60 8 0.2047 0.0736 0.5960 1.0
O O61 8 0.0261 0.4808 0.8745 1.0
O O62 8 0.0708 0.2593 0.0770 1.0
O O63 8 0.1118 0.3140 0.9924 1.0
O O64 8 0.1232 0.2606 0.4258 1.0
O O65 8 0.1261 0.0891 0.9251 1.0
O O66 8 0.1788 0.1624 0.1933 1.0
O O67 8 0.2050 0.3677 0.3257 1.0
O O68 8 0.2383 0.0967 0.4746 1.0
O O69 8 0.2439 0.4813 0.6125 1.0
]
|
[0.86,0.485,0.6,0.245,0.75,0.654,0.319,0.803,0.118,0.745,0.782,0.293,0.189,0.409,0.432,0.436,0.547,0.123,0.514,0.398,1.0,0.907,0.891,0.818,0.797,0.796,0.781,0.749,0.707,0.676,0.673,0.628,0.626,0.605,0.588,0.569,0.568,0.558,0.548,0.532]
|
COD
|
2231131
|
C42H29Br
|
data_[H58C84Br2]
loop_
_atom_type_symbol
_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 [11.6723]
_cell_length_b [12.2455]
_cell_length_c [12.4859]
_cell_angle_alpha [62.5490]
_cell_angle_beta [70.7710]
_cell_angle_gamma [79.4070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H29C42Br]
_chemical_formula_sum '[H58 C84 Br2]'
_cell_volume [1494.2605]
_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 0.0003 0.2885 0.4082 1.0
H H1 2 0.0293 0.3574 0.9813 1.0
H H2 2 0.0593 0.0926 0.6845 1.0
H H3 2 0.0617 0.3057 0.6106 1.0
H H4 2 0.0853 0.4269 0.1017 1.0
H H5 2 0.1180 0.9611 0.8662 1.0
H H6 2 0.1203 0.8545 0.3838 1.0
H H7 2 0.1272 0.7363 0.7958 1.0
H H8 2 0.1371 0.0671 0.2714 1.0
H H9 2 0.1758 0.0428 0.9753 1.0
H H10 2 0.1830 0.6534 0.9821 1.0
H H11 2 0.2251 0.1738 0.3377 1.0
H H12 2 0.2827 0.3886 0.1208 1.0
H H13 2 0.2850 0.3041 0.4367 1.0
H H14 2 0.2891 0.0677 0.5188 1.0
H H15 2 0.3140 0.6935 0.1969 1.0
H H16 2 0.3141 0.4232 0.6846 1.0
H H17 2 0.3439 0.9014 0.0592 1.0
H H18 2 0.3572 0.2150 0.6132 1.0
H H19 2 0.3651 0.2004 0.9087 1.0
H H20 2 0.3670 0.7028 0.9823 1.0
H H21 2 0.3721 0.6067 0.3823 1.0
H H22 2 0.3959 0.5301 0.7757 1.0
H H23 2 0.4080 0.4335 0.2421 1.0
H H24 2 0.4229 0.2773 0.0222 1.0
H H25 2 0.4351 0.0225 0.1062 1.0
H H26 2 0.4379 0.9240 0.6096 1.0
H H27 2 0.4945 0.8384 0.7952 1.0
H H28 2 0.4954 0.9364 0.2899 1.0
C C29 2 0.0443 0.5286 0.6627 1.0
C C30 2 0.0647 0.6533 0.6103 1.0
C C31 2 0.0839 0.1258 0.7285 1.0
C C32 2 0.0854 0.2526 0.6847 1.0
C C33 2 0.1092 0.3397 0.9904 1.0
C C34 2 0.1182 0.0479 0.8365 1.0
C C35 2 0.1215 0.3032 0.7482 1.0
C C36 2 0.1358 0.4388 0.6927 1.0
C C37 2 0.1427 0.3820 0.0613 1.0
C C38 2 0.1529 0.0967 0.9010 1.0
C C39 2 0.1544 0.8975 0.4122 1.0
C C40 2 0.1550 0.2241 0.8585 1.0
C C41 2 0.1648 0.0241 0.3444 1.0
C C42 2 0.1791 0.6951 0.5841 1.0
C C43 2 0.1914 0.2717 0.9325 1.0
C C44 2 0.1930 0.8313 0.5214 1.0
C C45 2 0.2019 0.7574 0.7951 1.0
C C46 2 0.2160 0.0874 0.3843 1.0
C C47 2 0.2352 0.7079 0.9061 1.0
C C48 2 0.2417 0.8962 0.5638 1.0
C C49 2 0.2497 0.4820 0.6656 1.0
C C50 2 0.2539 0.0238 0.4924 1.0
C C51 2 0.2595 0.3590 0.0731 1.0
C C52 2 0.2740 0.6064 0.6123 1.0
C C53 2 0.2774 0.8380 0.6826 1.0
C C54 2 0.3082 0.2477 0.9464 1.0
C C55 2 0.3423 0.2924 0.0151 1.0
C C56 2 0.3442 0.7375 0.9064 1.0
C C57 2 0.3502 0.7430 0.2163 1.0
C C58 2 0.3645 0.3202 0.4294 1.0
C C59 2 0.3683 0.8663 0.1342 1.0
C C60 2 0.3846 0.6913 0.3267 1.0
C C61 2 0.3862 0.8681 0.6850 1.0
C C62 2 0.4005 0.6355 0.5917 1.0
C C63 2 0.4077 0.2673 0.5344 1.0
C C64 2 0.4198 0.8178 0.7955 1.0
C C65 2 0.4223 0.9380 0.1623 1.0
C C66 2 0.4375 0.3962 0.3140 1.0
C C67 2 0.4377 0.7633 0.3564 1.0
C C68 2 0.4458 0.5821 0.6963 1.0
C C69 2 0.4574 0.8869 0.2720 1.0
C C70 2 0.4758 0.7103 0.4736 1.0
Br Br71 2 0.1158 0.5160 0.3042 1.0
]
|
[0.267,0.255,0.253,0.304,0.259,0.499,0.284,0.403,0.293,0.361,0.239,0.199,0.361,0.219,0.446,0.279,0.312,0.339,0.197,0.5,1.0,0.958,0.86,0.857,0.563,0.545,0.498,0.46,0.458,0.428,0.413,0.408,0.395,0.387,0.386,0.377,0.371,0.366,0.342,0.329]
|
COD
|
2219837
|
C10H11N3O
|
data_[H44C40N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5779]
_cell_length_b [12.6191]
_cell_length_c [9.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H11C10N3O]
_chemical_formula_sum '[H44 C40 N12 O4]'
_cell_volume [1020.6956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0388 0.0268 0.1170 1.0
H H1 4 0.0965 0.2046 0.0096 1.0
H H2 4 0.1198 0.2887 0.4239 1.0
H H3 4 0.1339 0.3656 0.7431 1.0
H H4 4 0.2126 0.0800 0.3322 1.0
H H5 4 0.2357 0.2687 0.8292 1.0
H H6 4 0.2663 0.3288 0.6957 1.0
H H7 4 0.3486 0.4778 0.8696 1.0
H H8 4 0.4181 0.3176 0.0913 1.0
H H9 4 0.4341 0.1567 0.3896 1.0
H H10 4 0.4696 0.0653 0.8208 1.0
C C11 4 0.0338 0.0404 0.6560 1.0
C C12 4 0.0679 0.2502 0.0721 1.0
C C13 4 0.0828 0.3004 0.3153 1.0
C C14 4 0.2349 0.3367 0.7819 1.0
C C15 4 0.3256 0.0033 0.5248 1.0
C C16 4 0.3410 0.4090 0.9019 1.0
C C17 4 0.4272 0.3842 0.0528 1.0
C C18 4 0.4297 0.0967 0.5920 1.0
C C19 4 0.4707 0.1660 0.4987 1.0
C C20 4 0.4905 0.1124 0.7543 1.0
N N21 4 0.1213 0.0620 0.7985 1.0
N N22 4 0.1220 0.2321 0.2278 1.0
N N23 4 0.2194 0.0194 0.3772 1.0
O O24 4 0.3399 0.0789 0.1003 1.0
]
|
[0.297,0.336,0.406,0.485,0.433,0.394,0.293,0.727,0.456,0.77,0.379,0.225,0.476,0.333,0.722,0.419,0.688,0.698,0.593,0.932,1.0,0.627,0.451,0.322,0.311,0.234,0.208,0.203,0.201,0.192,0.187,0.182,0.158,0.134,0.12,0.119,0.107,0.105,0.09,0.087]
|
COD
|
2201271
|
C15H22ClCoN6O6
|
data_[Co2H44C30N12Cl2O12]
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 [7.0400]
_cell_length_b [11.8900]
_cell_length_c [13.1040]
_cell_angle_alpha [116.9500]
_cell_angle_beta [91.4500]
_cell_angle_gamma [96.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoH22C15N6ClO6]
_chemical_formula_sum '[Co2 H44 C30 N12 Cl2 O12]'
_cell_volume [969.1303]
_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 0.4235 0.2914 0.1670 1.0
H H1 2 0.0123 0.9713 0.1946 1.0
H H2 2 0.0659 0.8111 0.3817 0.5
H H3 2 0.0971 0.1494 0.4054 1.0
H H4 2 0.1040 0.3960 0.8051 1.0
H H5 2 0.1139 0.9091 0.0772 1.0
H H6 2 0.1532 0.5963 0.4324 1.0
H H7 2 0.1566 0.6456 0.0649 1.0
H H8 2 0.1913 0.5800 0.6040 1.0
H H9 2 0.1960 0.0326 0.5624 0.5
H H10 2 0.2138 0.9195 0.1927 1.0
H H11 2 0.2211 0.7046 0.8158 1.0
H H12 2 0.2232 0.7168 0.3279 0.5
H H13 2 0.2555 0.3661 0.8798 1.0
H H14 2 0.2629 0.2645 0.4769 1.0
H H15 2 0.2675 0.5300 0.0535 1.0
H H16 2 0.2814 0.3236 0.7468 1.0
H H17 2 0.2870 0.8673 0.3953 0.5
H H18 2 0.2932 0.0933 0.6909 0.5
H H19 2 0.3113 0.8438 0.8744 1.0
H H20 2 0.3123 0.1214 0.4157 1.0
H H21 2 0.3453 0.9653 0.7796 1.0
H H22 2 0.3603 0.6737 0.1348 1.0
H H23 2 0.3613 0.0841 0.9582 1.0
H H24 2 0.4234 0.0440 0.5846 0.5
H H25 2 0.4896 0.5034 0.6126 1.0
C C26 2 0.1357 0.9613 0.1606 1.0
C C27 2 0.1931 0.6734 0.5046 1.0
C C28 2 0.1978 0.7966 0.3923 0.5
C C29 2 0.2158 0.6631 0.6049 1.0
C C30 2 0.2246 0.7882 0.5032 1.0
C C31 2 0.2327 0.1812 0.4095 1.0
C C32 2 0.2376 0.0886 0.1868 1.0
C C33 2 0.2394 0.3892 0.8174 1.0
C C34 2 0.2716 0.1937 0.3044 1.0
C C35 2 0.2741 0.7729 0.7076 1.0
C C36 2 0.2779 0.8986 0.6065 1.0
C C37 2 0.2829 0.6172 0.0628 1.0
C C38 2 0.2996 0.0287 0.6116 0.5
C C39 2 0.3044 0.8885 0.7074 1.0
C C40 2 0.3571 0.5141 0.8488 1.0
C C41 2 0.3801 0.6205 0.9651 1.0
N N42 2 0.1838 0.3393 0.1409 1.0
N N43 2 0.3042 0.1208 0.1112 1.0
N N44 2 0.3190 0.7631 0.8111 1.0
N N45 2 0.3478 0.2992 0.3067 1.0
N N46 2 0.4496 0.5404 0.7762 1.0
N N47 2 0.4903 0.7182 0.9715 1.0
Cl Cl48 2 0.1943 0.7980 0.3756 0.5
Cl Cl49 2 0.3030 0.0464 0.6118 0.5
O O50 2 0.1003 0.4100 0.2189 1.0
O O51 2 0.1109 0.2993 0.0445 1.0
O O52 2 0.2857 0.0373 0.9989 1.0
O O53 2 0.3828 0.4055 0.4074 1.0
O O54 2 0.4439 0.4550 0.6668 1.0
O O55 2 0.4717 0.1736 0.9284 1.0
]
|
[0.314,0.152,0.465,0.461,0.141,0.332,0.207,0.287,0.477,0.208,0.355,0.194,0.173,0.283,0.417,0.428,0.331,0.289,0.278,0.406,1.0,0.513,0.47,0.311,0.31,0.284,0.283,0.257,0.253,0.239,0.231,0.208,0.205,0.201,0.194,0.175,0.15,0.14,0.14,0.137]
|
COD
|
2232271
|
C15H14N4O
|
data_[H28C30N8O2]
loop_
_atom_type_symbol
_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 [7.3035]
_cell_length_b [8.9731]
_cell_length_c [11.1943]
_cell_angle_alpha [103.5780]
_cell_angle_beta [103.4080]
_cell_angle_gamma [96.9340]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15N4O]
_chemical_formula_sum '[H28 C30 N8 O2]'
_cell_volume [681.6714]
_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 0.0041 0.6383 0.5830 1.0
H H1 2 0.0713 0.9318 0.7505 1.0
H H2 2 0.1356 0.0618 0.2336 1.0
H H3 2 0.1473 0.4934 0.7955 1.0
H H4 2 0.1599 0.4558 0.2456 1.0
H H5 2 0.3005 0.8129 0.1366 1.0
H H6 2 0.3252 0.4224 0.4805 1.0
H H7 2 0.3356 0.0683 0.9463 1.0
H H8 2 0.3411 0.9579 0.3921 1.0
H H9 2 0.3493 0.1728 0.7380 1.0
H H10 2 0.3732 0.6250 0.9825 1.0
H H11 2 0.3992 0.8515 0.6666 1.0
H H12 2 0.4776 0.1620 0.2238 1.0
H H13 2 0.4992 0.6657 0.3596 1.0
C C14 2 0.0163 0.9986 0.2308 1.0
C C15 2 0.0250 0.7900 0.0345 1.0
C C16 2 0.0259 0.7702 0.4598 1.0
C C17 2 0.0655 0.3244 0.4807 1.0
C C18 2 0.0688 0.4015 0.1699 1.0
C C19 2 0.0822 0.1746 0.6359 1.0
C C20 2 0.1141 0.5685 0.8554 1.0
C C21 2 0.1143 0.2873 0.0789 1.0
C C22 2 0.2091 0.7600 0.0606 1.0
C C23 2 0.2270 0.9076 0.3997 1.0
C C24 2 0.2462 0.1256 0.9711 1.0
C C25 2 0.2505 0.6480 0.9685 1.0
C C26 2 0.2613 0.3602 0.5194 1.0
C C27 2 0.2790 0.2106 0.6748 1.0
C C28 2 0.3680 0.3060 0.6156 1.0
N N29 2 0.0524 0.9146 0.3278 1.0
N N30 2 0.0643 0.1058 0.8964 1.0
N N31 2 0.2207 0.8234 0.4808 1.0
N N32 2 0.2853 0.2315 0.0804 1.0
O O33 2 0.4544 0.8971 0.7447 1.0
]
|
[0.273,0.274,0.255,0.288,0.33,0.313,0.327,0.246,0.295,0.335,0.504,0.188,0.23,0.586,0.115,0.571,0.568,0.323,0.202,0.337,1.0,0.785,0.584,0.571,0.499,0.483,0.483,0.424,0.418,0.259,0.241,0.235,0.204,0.2,0.166,0.164,0.163,0.158,0.149,0.14]
|
COD
|
2236374
|
C8H8ClNO3S
|
data_[H64C64S8N8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [12.1801]
_cell_length_b [9.2529]
_cell_length_c [17.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [H8C8SNClO3]
_chemical_formula_sum '[H64 C64 S8 N8 Cl8 O24]'
_cell_volume [1948.8258]
_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 0.0217 0.3646 0.5901 1.0
H H1 4 0.0261 0.1378 0.3416 1.0
H H2 4 0.1019 0.1012 0.0681 1.0
H H3 4 0.1062 0.4047 0.8229 1.0
H H4 4 0.1411 0.4314 0.3112 1.0
H H5 4 0.1475 0.0604 0.5651 1.0
H H6 4 0.1704 0.0264 0.1452 1.0
H H7 4 0.1729 0.4956 0.8950 1.0
H H8 4 0.2585 0.2227 0.9268 1.0
H H9 4 0.2712 0.2638 0.6802 1.0
H H10 4 0.2745 0.2962 0.1757 1.0
H H11 4 0.2888 0.2157 0.4288 1.0
H H12 4 0.3759 0.2333 0.0508 1.0
H H13 4 0.3879 0.2665 0.8042 1.0
H H14 4 0.3926 0.2939 0.2994 1.0
H H15 4 0.4050 0.2048 0.5526 1.0
C C16 4 0.0070 0.4486 0.3639 1.0
C C17 4 0.0089 0.0473 0.6134 1.0
C C18 4 0.1163 0.4993 0.3468 1.0
C C19 4 0.1165 0.0099 0.0965 1.0
C C20 4 0.2627 0.0024 0.9177 1.0
C C21 4 0.2628 0.4837 0.6677 1.0
C C22 4 0.2880 0.1367 0.9526 1.0
C C23 4 0.2956 0.3529 0.7047 1.0
C C24 4 0.2977 0.3842 0.2019 1.0
C C25 4 0.3061 0.1253 0.4540 1.0
C C26 4 0.3572 0.1430 0.0259 1.0
C C27 4 0.3644 0.3543 0.7779 1.0
C C28 4 0.3670 0.3828 0.2751 1.0
C C29 4 0.3747 0.1190 0.5270 1.0
C C30 4 0.3983 0.0150 0.0621 1.0
C C31 4 0.3984 0.4869 0.8119 1.0
S S32 4 0.1706 0.0099 0.3270 1.0
S S33 4 0.1708 0.4802 0.5767 1.0
N N34 4 0.0458 0.4525 0.5969 1.0
N N35 4 0.0474 0.0479 0.3479 1.0
Cl Cl36 4 0.4793 0.0220 0.1553 1.0
Cl Cl37 4 0.4797 0.4894 0.9053 1.0
O O38 4 0.0294 0.1668 0.9056 1.0
O O39 4 0.0348 0.3307 0.1548 1.0
O O40 4 0.1659 0.1267 0.7888 1.0
O O41 4 0.1738 0.3823 0.0403 1.0
O O42 4 0.1906 0.3510 0.5365 1.0
O O43 4 0.1971 0.1377 0.2885 1.0
]
|
[0.493,0.252,0.598,0.782,0.446,0.498,0.31,0.187,0.666,0.687,0.507,0.515,0.947,0.579,0.363,0.624,0.738,0.712,0.397,0.378,1.0,0.537,0.483,0.442,0.414,0.411,0.404,0.391,0.363,0.35,0.348,0.33,0.326,0.321,0.307,0.292,0.29,0.288,0.262,0.254]
|
COD
|
2242880
|
C9H11B10F7
|
data_[B40H44C36F28]
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
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.7872]
_cell_length_b [11.6926]
_cell_length_c [19.4863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B10H11C9F7]
_chemical_formula_sum '[B40 H44 C36 F28]'
_cell_volume [1546.4331]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0016 0.1721 0.0620 1.0
B B1 4 0.0140 0.5626 0.2776 1.0
B B2 4 0.0527 0.0250 0.0779 1.0
B B3 4 0.0657 0.7098 0.2930 1.0
B B4 4 0.0930 0.4821 0.3496 1.0
B B5 4 0.1614 0.0142 0.1608 1.0
B B6 4 0.1746 0.7199 0.3759 1.0
B B7 4 0.1915 0.5799 0.4105 1.0
B B8 4 0.2208 0.1308 0.1060 1.0
B B9 4 0.2317 0.6033 0.3212 1.0
H H10 4 0.0020 0.0400 0.2758 1.0
H H11 4 0.0190 0.2166 0.0125 1.0
H H12 4 0.0690 0.7690 0.2553 1.0
H H13 4 0.0890 0.9700 0.0388 1.0
H H14 4 0.1320 0.4040 0.7973 1.0
H H15 4 0.1370 0.8480 0.5881 1.0
H H16 4 0.1420 0.3990 0.3433 1.0
H H17 4 0.1900 0.4400 0.9424 1.0
H H18 4 0.2230 0.0390 0.6735 1.0
H H19 4 0.2390 0.8250 0.7189 1.0
H H20 4 0.2400 0.2102 0.8815 1.0
C C21 4 0.0518 0.3046 0.6042 1.0
C C22 4 0.0708 0.5023 0.6519 1.0
C C23 4 0.0745 0.2437 0.1345 1.0
C C24 4 0.0851 0.4455 0.0872 1.0
C C25 4 0.1543 0.4187 0.6107 1.0
C C26 4 0.1573 0.6077 0.6618 1.0
C C27 4 0.1621 0.1505 0.1911 1.0
C C28 4 0.1667 0.3605 0.1290 1.0
C C29 4 0.1700 0.5527 0.0788 1.0
F F30 4 0.0274 0.2572 0.6660 1.0
F F31 4 0.0628 0.6790 0.7043 1.0
F F32 4 0.0759 0.6258 0.0381 1.0
F F33 4 0.0817 0.9272 0.4476 1.0
F F34 4 0.0999 0.9816 0.8161 1.0
F F35 4 0.1264 0.8165 0.9233 1.0
F F36 4 0.1512 0.2306 0.5662 1.0
]
|
[0.202,0.226,0.226,0.196,0.196,0.41,0.456,0.173,0.456,0.293,0.46,0.46,0.292,0.177,0.785,0.27,0.27,0.479,0.455,0.479,1.0,0.613,0.608,0.606,0.601,0.596,0.325,0.323,0.322,0.294,0.282,0.282,0.27,0.264,0.217,0.206,0.206,0.193,0.189,0.188]
|
COD
|
2232640
|
C13H10ClNO
|
data_[H40C52N4Cl4O4]
loop_
_atom_type_symbol
_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 [25.0232]
_cell_length_b [5.3705]
_cell_length_c [8.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C13NClO]
_chemical_formula_sum '[H40 C52 N4 Cl4 O4]'
_cell_volume [1080.3155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0565 0.6266 0.0109 1.0
H H1 4 0.1306 0.6350 0.6129 1.0
H H2 4 0.1539 0.1376 0.8268 1.0
H H3 4 0.2161 0.7500 0.0675 1.0
H H4 4 0.2714 0.6863 0.8976 1.0
H H5 4 0.3354 0.6717 0.2231 1.0
H H6 4 0.3573 0.1947 0.9862 1.0
H H7 4 0.4242 0.6866 0.1767 1.0
H H8 4 0.4464 0.1853 0.9400 1.0
H H9 4 0.4798 0.0069 0.2853 1.0
C C10 4 0.0910 0.5774 0.9947 1.0
C C11 4 0.0984 0.1399 0.4106 1.0
C C12 4 0.1352 0.7200 0.0540 1.0
C C13 4 0.1495 0.2149 0.3831 1.0
C C14 4 0.1866 0.6510 0.0275 1.0
C C15 4 0.1938 0.0662 0.4410 1.0
C C16 4 0.2483 0.1506 0.4058 1.0
C C17 4 0.3375 0.5128 0.8587 1.0
C C18 4 0.3576 0.6981 0.7665 1.0
C C19 4 0.3706 0.1805 0.4241 1.0
C C20 4 0.4108 0.6893 0.7391 1.0
C C21 4 0.4239 0.1857 0.3960 1.0
C C22 4 0.4440 0.0017 0.3037 1.0
N N23 4 0.2833 0.5372 0.8890 1.0
Cl Cl24 4 0.0426 0.1768 0.8386 1.0
O O25 4 0.2590 0.1293 0.8914 1.0
]
|
[0.2,0.155,0.134,0.573,0.2,0.404,0.395,0.379,0.26,0.783,0.404,0.241,0.284,0.846,0.892,0.793,0.831,0.636,0.611,0.246,1.0,0.526,0.252,0.215,0.208,0.189,0.171,0.164,0.161,0.118,0.114,0.102,0.098,0.09,0.089,0.083,0.083,0.082,0.081,0.078]
|
COD
|
2019730
|
C6H5ClN2O2
|
data_[H20C24N8Cl4O8]
loop_
_atom_type_symbol
_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 [12.8800]
_cell_length_b [4.0398]
_cell_length_c [15.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C6N2ClO2]
_chemical_formula_sum '[H20 C24 N8 Cl4 O8]'
_cell_volume [738.5933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0733 0.7225 0.5385 1.0
H H1 4 0.2012 0.5723 0.1822 1.0
H H2 4 0.3678 0.2480 0.7701 1.0
H H3 4 0.4128 0.2289 0.5768 1.0
H H4 4 0.4460 0.1230 0.2320 1.0
C C5 4 0.1416 0.6750 0.0457 1.0
C C6 4 0.1634 0.6498 0.9688 1.0
C C7 4 0.2183 0.5522 0.1319 1.0
C C8 4 0.2667 0.0013 0.4829 1.0
C C9 4 0.3211 0.1016 0.6456 1.0
C C10 4 0.3444 0.1268 0.5695 1.0
N N11 4 0.2991 0.0389 0.4066 1.0
N N12 4 0.4014 0.2150 0.7338 1.0
Cl Cl13 4 0.0610 0.6913 0.3623 1.0
O O14 4 0.2209 0.0481 0.3223 0.5
O O15 4 0.2958 0.6870 0.8629 0.5
O O16 4 0.3456 0.1951 0.9061 0.5
O O17 4 0.4012 0.0660 0.4256 0.5
]
|
[0.535,0.125,0.279,0.43,0.564,0.519,0.515,0.811,0.275,0.185,0.519,0.323,0.594,0.964,0.323,0.779,0.788,0.788,0.559,0.506,1.0,0.529,0.349,0.323,0.321,0.305,0.259,0.209,0.199,0.198,0.197,0.19,0.183,0.168,0.156,0.15,0.149,0.145,0.133,0.129]
|
COD
|
2108927
|
C19H18N2O5S
|
data_[H36C38S2N4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2868]
_cell_length_b [10.6462]
_cell_length_c [11.5637]
_cell_angle_alpha [87.8960]
_cell_angle_beta [76.5780]
_cell_angle_gamma [87.1550]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H18C19SN2O5]
_chemical_formula_sum '[H36 C38 S2 N4 O10]'
_cell_volume [871.2035]
_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 0.0595 0.6990 0.1339 1.0
H H1 2 0.0860 0.0300 0.6580 1.0
H H2 2 0.1045 0.4294 0.7174 1.0
H H3 2 0.1149 0.2391 0.6099 1.0
H H4 2 0.2140 0.6920 0.5310 1.0
H H5 2 0.2248 0.1219 0.8968 1.0
H H6 2 0.2477 0.4013 0.4849 1.0
H H7 2 0.2844 0.6130 0.9788 1.0
H H8 2 0.3238 0.5290 0.3143 1.0
H H9 2 0.3425 0.3989 0.9711 1.0
H H10 2 0.3732 0.0793 0.0693 1.0
H H11 2 0.3881 0.9864 0.3771 1.0
H H12 2 0.4205 0.7896 0.1724 1.0
H H13 2 0.4474 0.1711 0.7419 1.0
H H14 2 0.4592 0.2117 0.0384 1.0
H H15 2 0.4702 0.4423 0.7550 1.0
H H16 2 0.4763 0.8528 0.7473 1.0
H H17 2 0.4894 0.5181 0.3802 1.0
C C18 2 0.0154 0.4043 0.2161 1.0
C C19 2 0.0160 0.4646 0.7803 1.0
C C20 2 0.0787 0.8035 0.6899 1.0
C C21 2 0.0788 0.6747 0.6852 1.0
C C22 2 0.0828 0.6123 0.1312 1.0
C C23 2 0.1492 0.3528 0.1199 1.0
C C24 2 0.1655 0.8789 0.5845 1.0
C C25 2 0.1976 0.2206 0.5378 1.0
C C26 2 0.2169 0.5608 0.0382 1.0
C C27 2 0.2388 0.0965 0.5074 1.0
C C28 2 0.2506 0.4325 0.0332 1.0
C C29 2 0.2770 0.3181 0.4632 1.0
C C30 2 0.3360 0.1516 0.9098 1.0
C C31 2 0.3510 0.1627 0.0372 1.0
C C32 2 0.3606 0.0695 0.3994 1.0
C C33 2 0.4004 0.2906 0.3560 1.0
C C34 2 0.4411 0.1659 0.3248 1.0
C C35 2 0.4551 0.5060 0.3062 1.0
C C36 2 0.4664 0.1804 0.8179 1.0
S S37 2 0.0012 0.1342 0.1696 1.0
N N38 2 0.1541 0.0047 0.5920 1.0
N N39 2 0.1822 0.2217 0.1141 1.0
O O40 2 0.0738 0.0076 0.1779 1.0
O O41 2 0.1398 0.8447 0.8972 1.0
O O42 2 0.1627 0.6157 0.5865 1.0
O O43 2 0.2471 0.8239 0.4916 1.0
O O44 2 0.4882 0.3780 0.2753 1.0
]
|
[0.48,0.459,0.346,0.605,0.277,0.327,0.268,0.293,0.291,0.374,0.252,0.273,0.363,0.264,0.478,0.279,0.298,0.474,0.461,0.572,1.0,0.997,0.898,0.85,0.819,0.628,0.602,0.571,0.558,0.538,0.519,0.516,0.501,0.495,0.476,0.448,0.447,0.414,0.412,0.402]
|
COD
|
2011482
|
C22H25NO
|
data_[H100C88N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.7247]
_cell_length_b [16.8250]
_cell_length_c [7.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C22NO]
_chemical_formula_sum '[H100 C88 N4 O4]'
_cell_volume [1752.2291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0092 0.1595 0.4909 1.0
H H1 4 0.0209 0.7005 0.7379 1.0
H H2 4 0.0749 0.5520 0.1445 1.0
H H3 4 0.0891 0.0954 0.2107 1.0
H H4 4 0.1009 0.1525 0.0547 1.0
H H5 4 0.1054 0.6987 0.5039 1.0
H H6 4 0.1193 0.6115 0.4402 1.0
H H7 4 0.1497 0.0285 0.9751 1.0
H H8 4 0.1628 0.2216 0.2993 1.0
H H9 4 0.1883 0.0144 0.5087 1.0
H H10 4 0.2105 0.6596 0.5352 1.0
H H11 4 0.2210 0.1479 0.3874 1.0
H H12 4 0.2749 0.2449 0.1212 1.0
H H13 4 0.2798 0.5452 0.6320 1.0
H H14 4 0.2972 0.6691 0.0410 1.0
H H15 4 0.3221 0.0288 0.4411 1.0
H H16 4 0.3264 0.6067 0.3088 1.0
H H17 4 0.3388 0.2262 0.3044 1.0
H H18 4 0.3390 0.7111 0.7797 1.0
H H19 4 0.3900 0.1213 0.5768 1.0
H H20 4 0.3981 0.1619 0.0633 1.0
H H21 4 0.4049 0.5382 0.3274 1.0
H H22 4 0.4289 0.0340 0.1817 1.0
H H23 4 0.4331 0.6214 0.4124 1.0
H H24 4 0.4945 0.6856 0.7189 1.0
C C25 4 0.0368 0.6327 0.9544 1.0
C C26 4 0.0551 0.6570 0.7917 1.0
C C27 4 0.0867 0.5687 0.0345 1.0
C C28 4 0.1229 0.6188 0.7056 1.0
C C29 4 0.1370 0.1208 0.1491 1.0
C C30 4 0.1412 0.6500 0.5304 1.0
C C31 4 0.1545 0.5289 0.9527 1.0
C C32 4 0.1733 0.5524 0.7875 1.0
C C33 4 0.1949 0.0558 0.0680 1.0
C C34 4 0.2013 0.1755 0.2765 1.0
C C35 4 0.2466 0.5071 0.6990 1.0
C C36 4 0.2738 0.0962 0.9863 1.0
C C37 4 0.2934 0.2032 0.2075 1.0
C C38 4 0.3476 0.1373 0.1223 1.0
C C39 4 0.3608 0.6599 0.0186 1.0
C C40 4 0.3851 0.6846 0.8615 1.0
C C41 4 0.3952 0.5945 0.3139 1.0
C C42 4 0.3973 0.0726 0.2502 1.0
C C43 4 0.4284 0.6214 0.1460 1.0
C C44 4 0.4527 0.1314 0.5509 1.0
C C45 4 0.4761 0.1080 0.3890 1.0
C C46 4 0.4779 0.6698 0.8261 1.0
N N47 4 0.3221 0.0309 0.3294 1.0
O O48 4 0.2775 0.0956 0.8288 1.0
]
|
[0.292,0.361,0.188,0.197,0.15,0.19,0.429,0.296,0.297,0.169,0.316,0.536,0.145,0.524,0.306,0.374,0.248,0.416,0.403,0.243,1.0,0.848,0.529,0.477,0.41,0.355,0.297,0.244,0.203,0.199,0.174,0.166,0.149,0.143,0.132,0.131,0.13,0.13,0.123,0.12]
|
COD
|
2224382
|
C58H42Au2Cl6F10P2
|
data_[P4H84Au4C116Cl12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [14.5060]
_cell_length_b [22.0830]
_cell_length_c [8.9439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [PH21AuC29Cl3F5]
_chemical_formula_sum '[P4 H84 Au4 C116 Cl12 F20]'
_cell_volume [2865.0531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2045 0.6031 0.6170 1.0
H H1 4 0.0552 0.6000 0.5242 1.0
H H2 4 0.0580 0.6387 0.6729 1.0
H H3 4 0.0646 0.5810 0.9196 1.0
H H4 4 0.0685 0.9566 0.4705 1.0
H H5 4 0.0742 0.2478 0.4534 1.0
H H6 4 0.1144 0.7002 0.4551 1.0
H H7 4 0.1166 0.3299 0.8646 1.0
H H8 4 0.1237 0.0389 0.6064 1.0
H H9 4 0.1247 0.1600 0.5708 1.0
H H10 4 0.1295 0.3957 0.9308 1.0
H H11 4 0.1339 0.5250 0.3902 1.0
H H12 4 0.1619 0.9077 0.3031 1.0
H H13 4 0.1674 0.7876 0.3378 1.0
H H14 4 0.1801 0.3132 0.3438 1.0
H H15 4 0.1866 0.0147 0.0728 1.0
H H16 4 0.1871 0.1047 0.2042 1.0
H H17 4 0.1885 0.4403 0.2651 1.0
H H18 4 0.2241 0.1945 0.0853 1.0
H H19 4 0.2302 0.0126 0.8233 1.0
H H20 4 0.2352 0.6942 0.8340 1.0
H H21 2 0.0000 0.5000 0.0481 1.0
H H22 2 0.0000 0.5000 0.5295 1.0
Au Au23 4 0.0119 0.6989 0.1263 1.0
C C24 4 0.0194 0.8329 0.0903 1.0
C C25 4 0.0213 0.7781 0.0173 1.0
C C26 4 0.0253 0.8880 0.0179 1.0
C C27 4 0.0298 0.7825 0.8662 1.0
C C28 4 0.0325 0.8895 0.8649 1.0
C C29 4 0.0355 0.8359 0.7878 1.0
C C30 4 0.0390 0.5484 0.8664 1.0
C C31 4 0.0400 0.5484 0.7119 1.0
C C32 4 0.0796 0.6011 0.6264 1.0
C C33 4 0.1293 0.9700 0.4562 1.0
C C34 4 0.1374 0.2384 0.4552 1.0
C C35 4 0.1618 0.3621 0.8821 1.0
C C36 4 0.1620 0.0191 0.5372 1.0
C C37 4 0.1674 0.1861 0.5250 1.0
C C38 4 0.1776 0.7098 0.4564 1.0
C C39 4 0.1845 0.9412 0.3566 1.0
C C40 4 0.1935 0.5104 0.4097 1.0
C C41 4 0.2002 0.2769 0.3882 1.0
C C42 4 0.2029 0.1045 0.1023 1.0
C C43 4 0.2034 0.0508 0.0243 1.0
C C44 4 0.2095 0.7621 0.3868 1.0
C C45 4 0.2253 0.1578 0.0317 1.0
C C46 4 0.2267 0.4608 0.3333 1.0
C C47 4 0.2284 0.0495 0.8757 1.0
C C48 4 0.2395 0.6723 0.5272 1.0
C C49 4 0.2483 0.5387 0.5151 1.0
C C50 4 0.2488 0.6038 0.8034 1.0
C C51 4 0.2495 0.1577 0.8821 1.0
C C52 2 0.0000 0.5000 0.6346 1.0
C C53 2 0.0000 0.5000 0.9430 1.0
Cl Cl54 4 0.0032 0.3921 0.2499 1.0
Cl Cl55 4 0.2026 0.3866 0.7128 1.0
Cl Cl56 4 0.2438 0.3356 0.0008 1.0
F F57 4 0.0113 0.8356 0.2410 1.0
F F58 4 0.0221 0.9403 0.0945 1.0
F F59 4 0.0325 0.7315 0.7802 1.0
F F60 4 0.0395 0.9430 0.7934 1.0
F F61 4 0.0450 0.8372 0.6367 1.0
]
|
[0.45,0.238,0.45,0.238,0.691,0.756,0.385,0.756,0.385,0.492,0.363,0.492,0.363,0.395,0.258,0.395,0.483,0.72,0.72,0.693,1.0,0.974,0.862,0.828,0.619,0.606,0.602,0.579,0.57,0.565,0.559,0.537,0.517,0.515,0.473,0.47,0.464,0.458,0.454,0.445]
|
COD
|
2208067
|
C8H12N2O4
|
data_[H192C128N32O64]
loop_
_atom_type_symbol
_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 [Fdd2]
_cell_length_a [16.8380]
_cell_length_b [26.1840]
_cell_length_c [8.4190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [H6C4NO2]
_chemical_formula_sum '[H192 C128 N32 O64]'
_cell_volume [3711.8209]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.0040 0.3928 0.8595 1.0
H H1 16 0.0155 0.0451 0.9071 1.0
H H2 16 0.0226 0.0501 0.3760 1.0
H H3 16 0.0277 0.1916 0.6068 1.0
H H4 16 0.0374 0.2870 0.6670 1.0
H H5 16 0.0461 0.4597 0.2668 1.0
H H6 16 0.0541 0.2863 0.1636 1.0
H H7 16 0.0596 0.4324 0.9441 1.0
H H8 16 0.0880 0.2971 0.8210 1.0
H H9 16 0.1018 0.3322 0.4421 1.0
H H10 16 0.1069 0.1094 0.0467 1.0
H H11 16 0.1166 0.1798 0.1954 1.0
C C12 16 0.0057 0.3029 0.1991 1.0
C C13 16 0.0198 0.1066 0.7541 1.0
C C14 16 0.0216 0.4362 0.3411 1.0
C C15 16 0.0219 0.4276 0.8599 1.0
C C16 16 0.0370 0.2317 0.8154 1.0
C C17 16 0.0603 0.4396 0.7043 1.0
C C18 16 0.0840 0.4100 0.4419 1.0
C C19 16 0.0962 0.3590 0.3635 1.0
N N20 16 0.0252 0.3514 0.2690 1.0
N N21 16 0.0527 0.2784 0.7603 1.0
O O22 16 0.0530 0.4007 0.6006 1.0
O O23 16 0.0550 0.2175 0.9490 1.0
O O24 16 0.0820 0.1037 0.6799 1.0
O O25 16 0.0938 0.4789 0.6730 1.0
]
|
[0.273,0.399,0.661,0.661,0.56,0.646,0.502,0.695,0.556,0.361,0.62,0.435,0.477,0.933,0.935,0.61,0.59,0.56,0.302,0.846,1.0,0.795,0.756,0.462,0.455,0.448,0.421,0.328,0.27,0.267,0.237,0.2,0.177,0.165,0.16,0.154,0.144,0.142,0.142,0.134]
|
COD
|
2200145
|
C22H11NO9Re2
|
data_[Re8H44C88N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [10.8071]
_cell_length_b [13.6951]
_cell_length_c [16.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re2H11C22NO9]
_chemical_formula_sum '[Re8 H44 C88 N4 O36]'
_cell_volume [2371.2527]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.2559 0.2313 0.3392 1.0
Re Re1 4 0.4846 0.2331 0.9828 1.0
H H2 4 0.0013 0.6483 0.4690 1.0
H H3 4 0.0409 0.0012 0.2898 1.0
H H4 4 0.0871 0.7157 0.1888 1.0
H H5 4 0.1450 0.5277 0.5223 1.0
H H6 4 0.1516 0.6641 0.9926 1.0
H H7 4 0.1625 0.0022 0.6939 1.0
H H8 4 0.1893 0.1150 0.4508 1.0
H H9 4 0.2002 0.5799 0.8801 1.0
H H10 4 0.2108 0.0871 0.5832 1.0
H H11 4 0.2299 0.6637 0.7393 1.0
H H12 4 0.2506 0.5317 0.6580 1.0
C C13 4 0.0220 0.5334 0.8342 1.0
C C14 4 0.0300 0.7293 0.5745 1.0
C C15 4 0.0347 0.1340 0.5339 1.0
C C16 4 0.0470 0.6515 0.5240 1.0
C C17 4 0.0589 0.1908 0.4608 1.0
C C18 4 0.0879 0.6317 0.9551 1.0
C C19 4 0.0980 0.7325 0.6545 1.0
C C20 4 0.0991 0.0349 0.6563 1.0
C C21 4 0.1176 0.5811 0.8880 1.0
C C22 4 0.1190 0.2073 0.2463 1.0
C C23 4 0.1276 0.0857 0.5899 1.0
C C24 4 0.1319 0.5794 0.5561 1.0
C C25 4 0.1820 0.6600 0.6848 1.0
C C26 4 0.1963 0.5825 0.6360 1.0
C C27 4 0.1985 0.1349 0.8593 1.0
C C28 4 0.3304 0.1019 0.3264 1.0
C C29 4 0.3547 0.2133 0.7662 1.0
C C30 4 0.3577 0.1814 0.0398 1.0
C C31 4 0.3746 0.7053 0.4265 1.0
C C32 4 0.4147 0.7033 0.0907 1.0
C C33 4 0.4484 0.1363 0.5217 1.0
C C34 4 0.4927 0.1068 0.9280 1.0
N N35 4 0.1550 0.1688 0.4302 1.0
O O36 4 0.0416 0.1908 0.1867 1.0
O O37 4 0.1700 0.0565 0.8689 1.0
O O38 4 0.2814 0.1512 0.0735 1.0
O O39 4 0.2889 0.6872 0.3715 1.0
O O40 4 0.3636 0.6639 0.1351 1.0
O O41 4 0.3742 0.0282 0.3178 1.0
O O42 4 0.4138 0.1840 0.7217 1.0
O O43 4 0.4194 0.0615 0.5402 1.0
O O44 4 0.4950 0.0326 0.8963 1.0
]
|
[0.144,0.343,0.332,0.363,0.137,0.2,0.321,0.199,0.351,0.283,0.496,0.373,0.332,0.406,0.363,0.246,0.311,0.289,0.247,0.424,1.0,0.862,0.848,0.845,0.795,0.746,0.657,0.649,0.621,0.611,0.555,0.521,0.501,0.496,0.49,0.489,0.453,0.451,0.438,0.421]
|
COD
|
2021951
|
C24H26ClMnN8O6
|
data_[Mn2H52C48N16Cl2O12]
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]
_cell_length_a [8.2608]
_cell_length_b [14.0676]
_cell_length_c [11.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnH26C24N8ClO6]
_chemical_formula_sum '[Mn2 H52 C48 N16 Cl2 O12]'
_cell_volume [1334.5856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3167 0.2495 0.1998 1.0
H H1 2 0.0360 0.3130 0.3350 1.0
H H2 2 0.0410 0.1790 0.9930 1.0
H H3 2 0.0437 0.0133 0.5035 1.0
H H4 2 0.0624 0.1253 0.5254 1.0
H H5 2 0.0930 0.3270 0.9160 1.0
H H6 2 0.1240 0.0300 0.0740 1.0
H H7 2 0.1280 0.5160 0.8120 1.0
H H8 2 0.1630 0.1530 0.9010 1.0
H H9 2 0.1800 0.5760 0.2340 1.0
H H10 2 0.1910 0.7880 0.0990 1.0
H H11 2 0.2060 0.0669 0.4782 1.0
H H12 2 0.2180 0.7570 0.6260 1.0
H H13 2 0.2210 0.9040 0.9530 1.0
H H14 2 0.2480 0.0380 0.1810 1.0
H H15 2 0.2770 0.3010 0.9230 1.0
H H16 2 0.2807 0.2719 0.6224 1.0
H H17 2 0.2960 0.5990 0.6960 1.0
H H18 2 0.3040 0.6130 0.4290 1.0
H H19 2 0.3450 0.6550 0.0940 1.0
H H20 2 0.3582 0.2258 0.7438 1.0
H H21 2 0.3990 0.0830 0.9670 1.0
H H22 2 0.4050 0.8890 0.8290 1.0
H H23 2 0.4480 0.4850 0.5250 1.0
H H24 2 0.4580 0.3370 0.4340 1.0
H H25 2 0.4699 0.2429 0.6435 1.0
H H26 2 0.4700 0.0770 0.1000 1.0
C C27 2 0.0036 0.7548 0.6958 1.0
C C28 2 0.0537 0.1198 0.2006 1.0
C C29 2 0.0924 0.5772 0.7805 1.0
C C30 2 0.1208 0.0645 0.5291 1.0
C C31 2 0.1455 0.1892 0.9755 1.0
C C32 2 0.1497 0.7152 0.6721 1.0
C C33 2 0.1745 0.0719 0.1330 1.0
C C34 2 0.1764 0.2948 0.9626 1.0
C C35 2 0.1794 0.4239 0.1029 1.0
C C36 2 0.1944 0.6256 0.7149 1.0
C C37 2 0.1960 0.0465 0.6492 1.0
C C38 2 0.2295 0.5338 0.2779 1.0
C C39 2 0.2454 0.4460 0.2278 1.0
C C40 2 0.2589 0.7855 0.0384 1.0
C C41 2 0.2724 0.8551 0.9553 1.0
C C42 2 0.3039 0.5501 0.3910 1.0
C C43 2 0.3587 0.7060 0.0423 1.0
C C44 2 0.3790 0.2681 0.6803 1.0
C C45 2 0.3893 0.8443 0.8812 1.0
C C46 2 0.3925 0.4767 0.4497 1.0
C C47 2 0.4020 0.3892 0.3958 1.0
C C48 2 0.4163 0.1148 0.0395 1.0
C C49 2 0.4210 0.3632 0.7269 1.0
C C50 2 0.4721 0.6990 0.9647 1.0
N N51 2 0.0970 0.2071 0.2425 1.0
N N52 2 0.2030 0.3328 0.0801 1.0
N N53 2 0.2557 0.0341 0.7425 1.0
N N54 2 0.2602 0.1480 0.0766 1.0
N N55 2 0.3286 0.3728 0.2858 1.0
N N56 2 0.4109 0.1863 0.3102 1.0
N N57 2 0.4524 0.4372 0.7639 1.0
N N58 2 0.4886 0.7682 0.8859 1.0
Cl Cl59 2 0.1116 0.8181 0.3602 1.0
O O60 2 0.0008 0.3444 0.5597 1.0
O O61 2 0.0502 0.7348 0.2958 1.0
O O62 2 0.1179 0.4874 0.0359 1.0
O O63 2 0.1270 0.8950 0.2803 1.0
O O64 2 0.2703 0.7966 0.4254 1.0
O O65 2 0.4685 0.1482 0.3988 1.0
]
|
[0.255,0.277,0.283,0.139,0.303,0.171,0.332,0.171,0.304,0.252,0.234,0.263,0.164,0.311,0.208,0.164,0.241,0.267,0.347,0.392,1.0,0.888,0.58,0.555,0.539,0.53,0.457,0.428,0.414,0.392,0.39,0.367,0.364,0.358,0.354,0.352,0.35,0.35,0.346,0.346]
|
COD
|
2210354
|
C18H20N6O2S2
|
data_[H40C36S4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6148]
_cell_length_b [7.2699]
_cell_length_c [13.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H10C9SN3O]
_chemical_formula_sum '[H40 C36 S4 N12 O4]'
_cell_volume [941.2148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0620 0.0847 0.0875 1.0
H H1 4 0.0629 0.5656 0.8043 1.0
H H2 4 0.0938 0.6177 0.5566 1.0
H H3 4 0.1936 0.5049 0.4154 1.0
H H4 4 0.2015 0.1140 0.6417 1.0
H H5 4 0.2250 0.6776 0.2495 1.0
H H6 4 0.2752 0.0633 0.0142 1.0
H H7 4 0.3430 0.1659 0.6000 1.0
H H8 4 0.3718 0.5444 0.7736 1.0
H H9 4 0.4628 0.0177 0.8462 1.0
C C10 4 0.0702 0.0042 0.0311 1.0
C C11 4 0.1051 0.1870 0.3476 1.0
C C12 4 0.1875 0.0733 0.9729 1.0
C C13 4 0.1973 0.0768 0.4931 1.0
C C14 4 0.2681 0.0761 0.5960 1.0
C C15 4 0.2944 0.7095 0.2092 1.0
C C16 4 0.3277 0.6077 0.1288 1.0
C C17 4 0.3800 0.6293 0.7230 1.0
C C18 4 0.4735 0.6137 0.6551 1.0
S S19 4 0.4612 0.7093 0.0719 1.0
N N20 4 0.0990 0.0019 0.3522 1.0
N N21 4 0.1569 0.5686 0.9422 1.0
N N22 4 0.1685 0.2364 0.4399 1.0
O O23 4 0.0673 0.2093 0.7779 1.0
]
|
[0.31,0.529,0.357,0.31,0.131,0.326,0.823,0.809,0.711,0.431,0.512,0.412,0.932,0.797,0.559,0.186,0.624,0.512,0.576,0.764,1.0,0.241,0.12,0.107,0.105,0.083,0.057,0.047,0.047,0.046,0.043,0.042,0.039,0.035,0.033,0.033,0.031,0.029,0.028,0.027]
|
COD
|
2201970
|
C30H24Cl2N6NiO8
|
data_[Ni4H96C120N24Cl8O32]
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 [C2/c]
_cell_length_a [17.5020]
_cell_length_b [10.7770]
_cell_length_c [16.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NiH24C30N6(ClO4)2]
_chemical_formula_sum '[Ni4 H96 C120 N24 Cl8 O32]'
_cell_volume [3034.8327]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0238 0.7500 1.0
H H1 8 0.0076 0.1448 0.0902 1.0
H H2 8 0.0150 0.4668 0.8189 1.0
H H3 8 0.0607 0.3039 0.4692 1.0
H H4 8 0.0761 0.4500 0.9466 1.0
H H5 8 0.0871 0.1431 0.5991 1.0
H H6 8 0.1005 0.0882 0.9084 1.0
H H7 8 0.1220 0.2588 0.9904 1.0
H H8 8 0.1715 0.3692 0.4077 1.0
H H9 8 0.1848 0.0883 0.5138 1.0
H H10 8 0.2092 0.2789 0.2853 1.0
H H11 8 0.2325 0.1949 0.1642 1.0
H H12 8 0.2428 0.4157 0.9550 1.0
C C13 8 0.0204 0.2843 0.7906 1.0
C C14 8 0.0320 0.3900 0.8380 1.0
C C15 8 0.0368 0.1718 0.3845 1.0
C C16 8 0.0690 0.3801 0.9135 1.0
C C17 8 0.0774 0.2669 0.4206 1.0
C C18 8 0.0822 0.1650 0.8908 1.0
C C19 8 0.0956 0.2665 0.9401 1.0
C C20 8 0.1161 0.0730 0.6119 1.0
C C21 8 0.1225 0.1562 0.2776 1.0
C C22 8 0.1425 0.3059 0.3838 1.0
C C23 8 0.1431 0.0911 0.2000 1.0
C C24 8 0.1653 0.2517 0.3115 1.0
C C25 8 0.1747 0.0412 0.5607 1.0
C C26 8 0.2027 0.1264 0.1500 1.0
C C27 8 0.2178 0.0602 0.0796 1.0
N N28 8 0.0435 0.1720 0.8177 1.0
N N29 8 0.0585 0.1160 0.3142 1.0
N N30 8 0.0988 0.0070 0.6797 1.0
Cl Cl31 8 0.1744 0.4930 0.6352 1.0
O O32 8 0.1164 0.4142 0.1278 1.0
O O33 8 0.1629 0.4279 0.7073 1.0
O O34 8 0.1677 0.4157 0.5670 1.0
O O35 8 0.2478 0.4515 0.1367 1.0
]
|
[0.455,0.255,0.453,0.245,0.247,0.43,0.22,0.687,0.122,0.39,0.215,0.361,0.727,0.987,0.307,0.291,0.556,0.646,0.42,0.474,1.0,0.923,0.406,0.357,0.341,0.319,0.309,0.292,0.266,0.26,0.258,0.25,0.239,0.216,0.211,0.198,0.173,0.172,0.169,0.164]
|
COD
|
2214502
|
C6H16N4O8V2
|
data_[V4H32C12N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7453]
_cell_length_b [5.5087]
_cell_length_c [18.2444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH8C3(NO2)2]
_chemical_formula_sum '[V4 H32 C12 N8 O16]'
_cell_volume [664.9404]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.4583 0.7082 0.7990 1.0
H H1 4 0.0627 0.5492 0.3729 1.0
H H2 4 0.0883 0.5878 0.1413 1.0
H H3 4 0.0953 0.1743 0.3242 1.0
H H4 4 0.1045 0.1578 0.4793 1.0
H H5 4 0.1074 0.5308 0.5951 1.0
H H6 4 0.1266 0.5172 0.6757 1.0
H H7 4 0.1978 0.5454 0.9365 1.0
H H8 4 0.4601 0.2008 0.4315 1.0
C C9 4 0.0275 0.1957 0.3660 1.0
C C10 4 0.1709 0.1274 0.4375 1.0
C C11 4 0.3902 0.0441 0.9912 1.0
N N12 4 0.0430 0.5505 0.6329 1.0
N N13 4 0.3624 0.2438 0.9507 1.0
O O14 4 0.2359 0.7121 0.3132 1.0
O O15 4 0.2566 0.5697 0.5138 1.0
O O16 4 0.4067 0.1053 0.6241 1.0
O O17 4 0.4123 0.0313 0.2301 1.0
]
|
[0.287,0.187,0.301,0.657,0.33,0.244,0.591,0.361,0.244,0.349,0.766,0.426,0.579,0.411,0.384,0.378,0.499,0.729,0.988,0.925,1.0,0.587,0.58,0.537,0.528,0.506,0.502,0.463,0.43,0.423,0.421,0.406,0.395,0.345,0.305,0.287,0.268,0.264,0.256,0.255]
|
COD
|
2236953
|
C10H8N4O2S
|
data_[H32C40S4N16O8]
loop_
_atom_type_symbol
_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 [5.6962]
_cell_length_b [21.0530]
_cell_length_c [10.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C10S(N2O)2]
_chemical_formula_sum '[H32 C40 S4 N16 O8]'
_cell_volume [1049.1697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0379 0.0958 0.5154 1.0
H H1 4 0.1209 0.7133 0.9403 1.0
H H2 4 0.1356 0.1248 0.0403 1.0
H H3 4 0.2705 0.7063 0.7522 1.0
H H4 4 0.2711 0.1426 0.4055 1.0
H H5 4 0.3311 0.5336 0.1409 1.0
H H6 4 0.3575 0.2124 0.1737 1.0
H H7 4 0.3666 0.5300 0.5765 1.0
C C8 4 0.0129 0.5896 0.0871 1.0
C C9 4 0.1244 0.1169 0.3463 1.0
C C10 4 0.1338 0.5770 0.6256 1.0
C C11 4 0.1558 0.5694 0.3808 1.0
C C12 4 0.2316 0.1456 0.8855 1.0
C C13 4 0.2317 0.5521 0.1819 1.0
C C14 4 0.2571 0.7377 0.9404 1.0
C C15 4 0.3376 0.7336 0.8359 1.0
C C16 4 0.4220 0.1925 0.9938 1.0
C C17 4 0.4534 0.2209 0.1224 1.0
S S18 4 0.2776 0.5551 0.8073 1.0
N N19 4 0.0543 0.1077 0.1989 1.0
N N20 4 0.0839 0.1167 0.9458 1.0
N N21 4 0.2338 0.5559 0.5332 1.0
N N22 4 0.3068 0.5413 0.3286 1.0
O O23 4 0.2121 0.1360 0.7620 1.0
O O24 4 0.4010 0.7176 0.5476 1.0
]
|
[0.594,0.709,0.478,0.18,0.855,0.363,0.589,0.276,0.85,0.989,0.59,0.363,0.244,0.403,0.51,0.35,0.122,0.761,0.984,0.63,1.0,0.366,0.336,0.189,0.183,0.153,0.143,0.127,0.123,0.109,0.106,0.104,0.103,0.088,0.087,0.081,0.075,0.074,0.072,0.072]
|
COD
|
2239525
|
La3N11Si6
|
data_[La6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.1988]
_cell_length_b [10.1988]
_cell_length_c [4.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [La3Si6N11]
_chemical_formula_sum '[La6 Si12 N22]'
_cell_volume [503.5943]
_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
[
La La0 4 0.1810 0.3190 0.0186 1.0
La La1 2 0.0000 0.0000 0.0000 1.0
Si Si2 8 0.0781 0.7902 0.5344 1.0
Si Si3 4 0.1166 0.6166 0.0439 1.0
N N4 8 0.0739 0.7668 0.1807 1.0
N N5 8 0.0803 0.1779 0.6388 1.0
N N6 4 0.1527 0.6527 0.6958 1.0
N N7 2 0.0000 0.5000 0.0717 1.0
]
|
[0.193,0.193,0.096,0.096,0.469,0.608,0.469,0.833,0.608,0.391,0.391,0.676,0.371,0.444,0.676,0.371,0.291,0.291,0.487,0.487,1.0,0.97,0.547,0.508,0.387,0.384,0.384,0.374,0.372,0.363,0.358,0.334,0.326,0.323,0.321,0.32,0.277,0.27,0.26,0.253]
|
COD
|
2018361
|
C20H13Cl2N3O
|
data_[H104C160N24Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [20.8680]
_cell_length_b [9.6030]
_cell_length_c [16.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H13C20N3Cl2O]
_chemical_formula_sum '[H104 C160 N24 Cl16 O8]'
_cell_volume [3391.4918]
_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 0.0414 0.4405 0.3884 1.0
H H1 8 0.0607 0.2217 0.4645 1.0
H H2 8 0.0816 0.2325 0.2535 1.0
H H3 8 0.0891 0.0776 0.4966 1.0
H H4 8 0.1053 0.3270 0.0342 1.0
H H5 8 0.1166 0.1444 0.4168 1.0
H H6 8 0.1623 0.0737 0.8558 1.0
H H7 8 0.1748 0.0924 0.6518 1.0
H H8 8 0.1780 0.3075 0.3099 1.0
H H9 8 0.2050 0.3000 0.0945 1.0
H H10 8 0.2279 0.3187 0.7889 1.0
H H11 8 0.2297 0.4820 0.2097 1.0
H H12 8 0.2373 0.4513 0.4153 1.0
C C13 8 0.0239 0.0935 0.8861 1.0
C C14 8 0.0289 0.0527 0.4023 1.0
C C15 8 0.0302 0.3384 0.6570 1.0
C C16 8 0.0315 0.3418 0.8782 1.0
C C17 8 0.0354 0.1076 0.6530 1.0
C C18 8 0.0597 0.2145 0.9003 1.0
C C19 8 0.0662 0.4771 0.8833 1.0
C C20 8 0.0781 0.1308 0.4491 1.0
C C21 8 0.1198 0.0636 0.1973 1.0
C C22 8 0.1201 0.1821 0.2445 1.0
C C23 8 0.1239 0.2041 0.9385 1.0
C C24 8 0.1371 0.2706 0.0100 1.0
C C25 8 0.1711 0.1204 0.9040 1.0
C C26 8 0.1754 0.0114 0.6841 1.0
C C27 8 0.1772 0.2260 0.2781 1.0
C C28 8 0.1961 0.2551 0.0458 1.0
C C29 8 0.2306 0.1049 0.9391 1.0
C C30 8 0.2319 0.0329 0.2184 1.0
C C31 8 0.2331 0.1515 0.2655 1.0
C C32 8 0.2421 0.1729 0.0095 1.0
N N33 8 0.0211 0.1204 0.1266 1.0
N N34 8 0.0607 0.0212 0.1611 1.0
N N35 8 0.0639 0.2264 0.6757 1.0
Cl Cl36 8 0.0677 0.4948 0.6821 1.0
Cl Cl37 8 0.1834 0.3462 0.5556 1.0
O O38 8 0.1239 0.4889 0.8812 1.0
]
|
[0.28,0.364,0.562,0.557,0.222,0.245,0.999,0.15,0.303,0.887,0.875,0.162,0.125,0.331,0.353,0.481,0.189,0.352,0.252,0.236,1.0,0.876,0.576,0.342,0.317,0.302,0.293,0.28,0.239,0.223,0.209,0.207,0.199,0.189,0.163,0.162,0.162,0.161,0.16,0.154]
|
COD
|
2212838
|
C34H35N5O2
|
data_[H70C68N10O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9705]
_cell_length_b [13.5961]
_cell_length_c [14.3869]
_cell_angle_alpha [111.2130]
_cell_angle_beta [98.8770]
_cell_angle_gamma [108.8840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H35C34N5O2]
_chemical_formula_sum '[H70 C68 N10 O4]'
_cell_volume [1472.6442]
_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 0.0119 0.9437 0.7485 1.0
H H1 2 0.0452 0.2862 0.5643 1.0
H H2 2 0.0496 0.0357 0.9255 1.0
H H3 2 0.0584 0.6012 0.7761 1.0
H H4 2 0.0694 0.2518 0.6566 1.0
H H5 2 0.0787 0.4304 0.0408 1.0
H H6 2 0.0810 0.8481 0.0131 1.0
H H7 2 0.0903 0.4443 0.4359 1.0
H H8 2 0.1288 0.4563 0.9497 1.0
H H9 2 0.1305 0.6984 0.6767 1.0
H H10 2 0.1963 0.1041 0.7084 1.0
H H11 2 0.2011 0.5919 0.2060 1.0
H H12 2 0.2029 0.6214 0.4374 1.0
H H13 2 0.2086 0.3153 0.2157 1.0
H H14 2 0.2092 0.3910 0.9964 1.0
H H15 2 0.2149 0.5296 0.5484 1.0
H H16 2 0.2206 0.3410 0.6464 1.0
H H17 2 0.2308 0.6651 0.9396 1.0
H H18 2 0.2536 0.8228 0.1290 1.0
H H19 2 0.2654 0.4438 0.4668 1.0
H H20 2 0.2725 0.5417 0.3657 1.0
H H21 2 0.2901 0.2641 0.1322 1.0
H H22 2 0.2946 0.9113 0.3047 1.0
H H23 2 0.3106 0.2407 0.3315 1.0
H H24 2 0.3294 0.2549 0.8743 1.0
H H25 2 0.3319 0.3969 0.1818 1.0
H H26 2 0.3821 0.1798 0.2464 1.0
H H27 2 0.4142 0.7627 0.3278 1.0
H H28 2 0.4519 0.6389 0.7413 1.0
H H29 2 0.4524 0.0720 0.0921 1.0
H H30 2 0.4569 0.5772 0.0043 1.0
H H31 2 0.4729 0.8283 0.0069 1.0
H H32 2 0.4736 0.4213 0.3428 1.0
H H33 2 0.4834 0.3739 0.4962 1.0
H H34 2 0.4863 0.7163 0.4687 1.0
C C35 2 0.0203 0.9539 0.1213 1.0
C C36 2 0.0429 0.0094 0.2272 1.0
C C37 2 0.0973 0.8851 0.0846 1.0
C C38 2 0.1197 0.2723 0.6082 1.0
C C39 2 0.1478 0.9944 0.2963 1.0
C C40 2 0.1570 0.1760 0.5423 1.0
C C41 2 0.1576 0.6667 0.8027 1.0
C C42 2 0.1680 0.4501 0.0125 1.0
C C43 2 0.1999 0.8703 0.1541 1.0
C C44 2 0.2009 0.7244 0.7433 1.0
C C45 2 0.2049 0.4916 0.4756 1.0
C C46 2 0.2253 0.9232 0.2588 1.0
C C47 2 0.2313 0.1129 0.5752 1.0
C C48 2 0.2369 0.0382 0.4875 1.0
C C49 2 0.2594 0.7049 0.8998 1.0
C C50 2 0.2740 0.5807 0.4374 1.0
C C51 2 0.2892 0.1153 0.6795 1.0
C C52 2 0.2959 0.6221 0.1888 1.0
C C53 2 0.3049 0.5641 0.0915 1.0
C C54 2 0.3071 0.3299 0.1949 1.0
C C55 2 0.3312 0.0118 0.6580 1.0
C C56 2 0.3336 0.9413 0.5652 1.0
C C57 2 0.3473 0.8202 0.7819 1.0
C C58 2 0.3526 0.9781 0.7403 1.0
C C59 2 0.4042 0.8019 0.9397 1.0
C C60 2 0.4085 0.8254 0.6221 1.0
C C61 2 0.4087 0.2498 0.3090 1.0
C C62 2 0.4240 0.2851 0.8570 1.0
C C63 2 0.4249 0.7252 0.2625 1.0
C C64 2 0.4327 0.2271 0.7584 1.0
C C65 2 0.4459 0.6668 0.5019 1.0
C C66 2 0.4475 0.6136 0.0703 1.0
C C67 2 0.4497 0.8615 0.8807 1.0
C C68 2 0.4500 0.3509 0.2813 1.0
N N69 2 0.1234 0.1412 0.4399 1.0
N N70 2 0.1719 0.0530 0.4046 1.0
N N71 2 0.3796 0.8534 0.5457 1.0
N N72 2 0.3846 0.8784 0.7164 1.0
N N73 2 0.4585 0.7385 0.6085 1.0
O O74 2 0.2925 0.9537 0.4748 1.0
O O75 2 0.3373 0.0254 0.8260 1.0
]
|
[0.27,0.327,0.085,0.234,0.232,0.223,0.22,0.293,0.271,0.272,0.164,0.354,0.248,0.29,0.138,0.164,0.224,0.223,0.281,0.252,1.0,0.687,0.296,0.282,0.276,0.259,0.245,0.24,0.234,0.224,0.214,0.211,0.21,0.207,0.189,0.179,0.169,0.164,0.161,0.157]
|
COD
|
2228822
|
C12H12O3
|
data_[H48C48O12]
loop_
_atom_type_symbol
_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 [12.1520]
_cell_length_b [8.9870]
_cell_length_c [10.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4O]
_chemical_formula_sum '[H48 C48 O12]'
_cell_volume [1079.2820]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0491 0.1684 0.0338 1.0
H H1 4 0.0965 0.6323 0.1498 1.0
H H2 4 0.1164 0.2176 0.6397 1.0
H H3 4 0.1230 0.5754 0.9405 1.0
H H4 4 0.1590 0.7360 0.5973 1.0
H H5 4 0.1675 0.7465 0.2526 1.0
H H6 4 0.1818 0.1612 0.0775 1.0
H H7 4 0.3039 0.2296 0.2956 1.0
H H8 4 0.3310 0.5670 0.4210 1.0
H H9 4 0.4127 0.6203 0.8232 1.0
H H10 4 0.4444 0.2170 0.4943 1.0
H H11 4 0.4799 0.7485 0.7709 1.0
C C12 4 0.1073 0.0778 0.2195 1.0
C C13 4 0.1143 0.1817 0.1077 1.0
C C14 4 0.1630 0.6939 0.1694 1.0
C C15 4 0.1871 0.5157 0.9518 1.0
C C16 4 0.1998 0.0773 0.3462 1.0
C C17 4 0.2680 0.5201 0.0718 1.0
C C18 4 0.2955 0.1655 0.3643 1.0
C C19 4 0.3582 0.5809 0.5101 1.0
C C20 4 0.3657 0.0674 0.5876 1.0
C C21 4 0.3793 0.1593 0.4840 1.0
C C22 4 0.4007 0.6100 0.6225 1.0
C C23 4 0.4599 0.6439 0.7615 1.0
O O24 4 0.0273 0.5061 0.7084 1.0
O O25 4 0.2614 0.6028 0.1820 1.0
O O26 4 0.4402 0.0530 0.7106 1.0
]
|
[0.323,0.366,0.263,0.372,0.259,0.2,0.199,0.405,0.842,0.641,0.144,0.277,0.308,0.363,0.478,0.713,0.4,0.277,0.478,0.617,1.0,0.458,0.427,0.344,0.338,0.204,0.201,0.164,0.156,0.144,0.136,0.12,0.115,0.111,0.11,0.106,0.106,0.101,0.1,0.094]
|
COD
|
2237114
|
C60H30BF20NP2
|
data_[B4P8H120C240N4F80]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3081]
_cell_length_b [25.1960]
_cell_length_c [18.9589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BP2H30C60NF20]
_chemical_formula_sum '[B4 P8 H120 C240 N4 F80]'
_cell_volume [5293.6519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.4413 0.6649 0.3529 1.0
P P1 4 0.0708 0.5885 0.7994 1.0
P P2 4 0.1702 0.0008 0.2513 1.0
H H3 4 0.0287 0.2274 0.2605 1.0
H H4 4 0.0288 0.0097 0.3509 1.0
H H5 4 0.0613 0.7000 0.8276 1.0
H H6 4 0.0703 0.1070 0.8770 1.0
H H7 4 0.0706 0.5364 0.3399 1.0
H H8 4 0.0841 0.5384 0.0984 1.0
H H9 4 0.0957 0.1231 0.0356 1.0
H H10 4 0.1011 0.6382 0.5115 1.0
H H11 4 0.1082 0.1357 0.6796 1.0
H H12 4 0.1357 0.2380 0.4052 1.0
H H13 4 0.1368 0.1067 0.2945 1.0
H H14 4 0.1592 0.1795 0.9631 1.0
H H15 4 0.1826 0.5758 0.9796 1.0
H H16 4 0.1844 0.5956 0.4481 1.0
H H17 4 0.2079 0.0197 0.5882 1.0
H H18 4 0.2088 0.0625 0.1413 1.0
H H19 4 0.2102 0.1508 0.4205 1.0
H H20 4 0.2203 0.5948 0.6979 1.0
H H21 4 0.2206 0.1059 0.6291 1.0
H H22 4 0.2723 0.6492 0.8342 1.0
H H23 4 0.3528 0.1129 0.5463 1.0
H H24 4 0.3545 0.5148 0.9241 1.0
H H25 4 0.3673 0.5989 0.0982 1.0
H H26 4 0.3802 0.6276 0.6951 1.0
H H27 4 0.4020 0.0410 0.2967 1.0
H H28 4 0.4260 0.0310 0.5482 1.0
H H29 4 0.4425 0.5082 0.2105 1.0
H H30 4 0.4518 0.0768 0.7579 1.0
H H31 4 0.4555 0.6723 0.9538 1.0
H H32 4 0.4972 0.1471 0.4146 1.0
C C33 4 0.0052 0.6461 0.7339 1.0
C C34 4 0.0174 0.6958 0.7691 1.0
C C35 4 0.0213 0.0140 0.6450 1.0
C C36 4 0.0271 0.0661 0.6691 1.0
C C37 4 0.0362 0.2391 0.7835 1.0
C C38 4 0.0369 0.5537 0.3654 1.0
C C39 4 0.0552 0.6145 0.4674 1.0
C C40 4 0.0615 0.1404 0.8533 1.0
C C41 4 0.0615 0.1051 0.0602 1.0
C C42 4 0.0811 0.0437 0.1619 1.0
C C43 4 0.0889 0.5032 0.1148 1.0
C C44 4 0.1008 0.2326 0.8700 1.0
C C45 4 0.1026 0.1004 0.6632 1.0
C C46 4 0.1048 0.5890 0.4299 1.0
C C47 4 0.1142 0.1835 0.9046 1.0
C C48 4 0.1297 0.0693 0.1240 1.0
C C49 4 0.1311 0.7216 0.0994 1.0
C C50 4 0.1571 0.6685 0.1117 1.0
C C51 4 0.1624 0.0313 0.6088 1.0
C C52 4 0.1698 0.0825 0.6330 1.0
C C53 4 0.1944 0.0906 0.3454 1.0
C C54 4 0.2021 0.7445 0.6649 1.0
C C55 4 0.2088 0.6095 0.8945 1.0
C C56 4 0.2352 0.0406 0.3456 1.0
C C57 4 0.2376 0.5950 0.9740 1.0
C C58 4 0.2390 0.1171 0.4210 1.0
C C59 4 0.2529 0.6505 0.1888 1.0
C C60 4 0.2650 0.2384 0.1642 1.0
C C61 4 0.2887 0.5741 0.7176 1.0
C C62 4 0.2912 0.6389 0.8873 1.0
C C63 4 0.2917 0.2403 0.6101 1.0
C C64 4 0.2950 0.5238 0.7489 1.0
C C65 4 0.2950 0.7359 0.2407 1.0
C C66 4 0.3233 0.7182 0.4942 1.0
C C67 4 0.3238 0.0186 0.4225 1.0
C C68 4 0.3241 0.0948 0.4959 1.0
C C69 4 0.3249 0.6824 0.2584 1.0
C C70 4 0.3273 0.7046 0.4248 1.0
C C71 4 0.3280 0.1948 0.2105 1.0
C C72 4 0.3478 0.6090 0.0449 1.0
C C73 4 0.3599 0.5703 0.3572 1.0
C C74 4 0.3647 0.5168 0.3731 1.0
C C75 4 0.3668 0.0462 0.4968 1.0
C C76 4 0.3791 0.2368 0.1024 1.0
C C77 4 0.3842 0.5935 0.7155 1.0
C C78 4 0.3969 0.0070 0.2760 1.0
C C79 4 0.4005 0.6527 0.9587 1.0
C C80 4 0.4150 0.1734 0.2013 1.0
C C81 4 0.4226 0.7119 0.5738 1.0
C C82 4 0.4287 0.6377 0.0373 1.0
C C83 4 0.4296 0.6855 0.4314 1.0
C C84 4 0.4304 0.0172 0.0793 1.0
C C85 4 0.4390 0.0710 0.0973 1.0
C C86 4 0.4446 0.1923 0.1462 1.0
C C87 4 0.4560 0.6001 0.3690 1.0
C C88 4 0.4706 0.0098 0.9049 1.0
C C89 4 0.4740 0.1791 0.9859 1.0
C C90 4 0.4745 0.1918 0.9156 1.0
C C91 4 0.4840 0.5632 0.7431 1.0
C C92 4 0.4901 0.5127 0.7722 1.0
N N93 4 0.0862 0.5447 0.7470 1.0
F F94 4 0.0395 0.7398 0.0247 1.0
F F95 4 0.0891 0.6342 0.0483 1.0
F F96 4 0.1797 0.2398 0.6721 1.0
F F97 4 0.1805 0.6920 0.6542 1.0
F F98 4 0.2207 0.7377 0.4821 1.0
F F99 4 0.2231 0.7112 0.3492 1.0
F F100 4 0.2320 0.1969 0.5646 1.0
F F101 4 0.2534 0.5945 0.3285 1.0
F F102 4 0.2664 0.0092 0.8586 1.0
F F103 4 0.2742 0.5977 0.1922 1.0
F F104 4 0.3051 0.1732 0.2653 1.0
F F105 4 0.3245 0.5078 0.5471 1.0
F F106 4 0.3353 0.0939 0.0789 1.0
F F107 4 0.3610 0.7278 0.8020 1.0
F F108 4 0.3700 0.1590 0.9707 1.0
F F109 4 0.3759 0.1845 0.8372 1.0
F F110 4 0.3977 0.2382 0.5473 1.0
F F111 4 0.4201 0.7252 0.6417 1.0
F F112 4 0.4739 0.1304 0.2498 1.0
F F113 4 0.4783 0.0621 0.9214 1.0
]
|
[0.229,0.345,0.189,0.382,0.265,0.18,0.277,0.223,0.245,0.217,0.28,0.524,0.313,0.399,0.241,0.796,0.337,0.466,0.261,0.481,1.0,0.647,0.637,0.579,0.542,0.52,0.504,0.491,0.462,0.448,0.438,0.429,0.414,0.41,0.404,0.348,0.342,0.34,0.328,0.327]
|
COD
|
2017749
|
C38H33NOS
|
data_[H132C152S4N4O4]
loop_
_atom_type_symbol
_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 [16.1390]
_cell_length_b [10.1450]
_cell_length_c [17.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H33C38SNO]
_chemical_formula_sum '[H132 C152 S4 N4 O4]'
_cell_volume [2855.7606]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0086 0.6298 0.9975 1.0
H H1 4 0.0113 0.1058 0.2509 1.0
H H2 4 0.0292 0.5191 0.5997 1.0
H H3 4 0.0348 0.2299 0.6640 1.0
H H4 4 0.0658 0.5763 0.8640 1.0
H H5 4 0.0989 0.0489 0.8489 1.0
H H6 4 0.1087 0.6656 0.4546 1.0
H H7 4 0.1133 0.5961 0.1887 1.0
H H8 4 0.1211 0.1045 0.4548 1.0
H H9 4 0.1405 0.0186 0.0256 1.0
H H10 4 0.1473 0.5803 0.6495 1.0
H H11 4 0.1541 0.1876 0.0787 1.0
H H12 4 0.1743 0.2371 0.8757 1.0
H H13 4 0.1852 0.1105 0.6311 1.0
H H14 4 0.1898 0.5826 0.8035 1.0
H H15 4 0.2365 0.5483 0.4364 1.0
H H16 4 0.2528 0.7304 0.9195 1.0
H H17 4 0.2747 0.0930 0.7363 1.0
H H18 4 0.2799 0.0313 0.0038 1.0
H H19 4 0.3020 0.5085 0.0712 1.0
H H20 4 0.3044 0.0163 0.2354 1.0
H H21 4 0.3346 0.2188 0.2874 1.0
H H22 4 0.3469 0.7254 0.1011 1.0
H H23 4 0.3600 0.6513 0.4820 1.0
H H24 4 0.3683 0.6311 0.8651 1.0
H H25 4 0.3861 0.1733 0.5605 1.0
H H26 4 0.4046 0.0446 0.0446 1.0
H H27 4 0.4099 0.5796 0.2994 1.0
H H28 4 0.4342 0.7252 0.7096 1.0
H H29 4 0.4523 0.1116 0.7415 1.0
H H30 4 0.4538 0.0484 0.3560 1.0
H H31 4 0.4619 0.2024 0.4524 1.0
H H32 4 0.4824 0.6581 0.4047 1.0
C C33 4 0.0001 0.5966 0.5896 1.0
C C34 4 0.0126 0.1954 0.4715 1.0
C C35 4 0.0156 0.7338 0.8117 1.0
C C36 4 0.0294 0.6686 0.2599 1.0
C C37 4 0.0349 0.6928 0.5445 1.0
C C38 4 0.0754 0.6418 0.8281 1.0
C C39 4 0.0773 0.1137 0.8802 1.0
C C40 4 0.0903 0.1796 0.4427 1.0
C C41 4 0.1037 0.6633 0.2235 1.0
C C42 4 0.1195 0.6786 0.5097 1.0
C C43 4 0.1224 0.2256 0.8962 1.0
C C44 4 0.1493 0.6456 0.7921 1.0
C C45 4 0.1641 0.7429 0.7386 1.0
C C46 4 0.1731 0.5612 0.5364 1.0
C C47 4 0.1905 0.1926 0.1212 1.0
C C48 4 0.1975 0.5581 0.6223 1.0
C C49 4 0.2092 0.1859 0.6525 1.0
C C50 4 0.2248 0.0779 0.1515 1.0
C C51 4 0.2433 0.7476 0.1968 1.0
C C52 4 0.2512 0.5502 0.4907 1.0
C C53 4 0.2625 0.1750 0.7149 1.0
C C54 4 0.2686 0.7081 0.9726 1.0
C C55 4 0.2795 0.0911 0.2141 1.0
C C56 4 0.2978 0.2127 0.2452 1.0
C C57 4 0.3083 0.6673 0.5083 1.0
C C58 4 0.3249 0.5893 0.9693 1.0
C C59 4 0.3312 0.6820 0.5939 1.0
C C60 4 0.3320 0.0029 0.5271 1.0
C C61 4 0.3716 0.5702 0.9049 1.0
C C62 4 0.3826 0.1117 0.5211 1.0
C C63 4 0.4061 0.6020 0.6223 1.0
C C64 4 0.4226 0.0376 0.3993 1.0
C C65 4 0.4279 0.1290 0.4568 1.0
C C66 4 0.4327 0.0126 0.0882 1.0
C C67 4 0.4505 0.6477 0.6861 1.0
C C68 4 0.4560 0.5342 0.3190 1.0
C C69 4 0.4813 0.0798 0.7847 1.0
C C70 4 0.4990 0.5802 0.3817 1.0
S S71 4 0.1736 0.6629 0.0190 1.0
N N72 4 0.2585 0.6612 0.6423 1.0
O O73 4 0.2912 0.6565 0.2115 1.0
]
|
[0.256,0.307,0.757,0.314,0.41,0.364,0.156,0.55,0.206,0.149,0.372,0.114,0.314,0.321,0.472,0.402,0.65,0.246,0.686,0.149,1.0,0.998,0.873,0.827,0.807,0.795,0.726,0.505,0.48,0.475,0.46,0.441,0.412,0.398,0.374,0.364,0.362,0.34,0.324,0.32]
|
COD
|
2243275
|
C3H3N4O3Tl
|
data_[Tl4H8C12N16O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [10.0731]
_cell_length_b [3.7458]
_cell_length_c [16.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlH2C3N4O3]
_chemical_formula_sum '[Tl4 H8 C12 N16 O12]'
_cell_volume [637.4093]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0588 0.0482 0.3606 1.0
H H1 4 0.4712 0.0410 0.4166 1.0
H H2 4 0.4827 0.0242 0.6755 1.0
C C3 4 0.2298 0.1810 0.2013 1.0
C C4 4 0.2653 0.1330 0.1185 1.0
C C5 4 0.3828 0.2460 0.0839 1.0
N N6 4 0.1809 0.5100 0.5642 1.0
N N7 4 0.3245 0.1480 0.7450 1.0
N N8 4 0.3648 0.1720 0.0070 1.0
N N9 4 0.4966 0.1100 0.6207 1.0
O O10 4 0.1164 0.0721 0.2187 1.0
O O11 4 0.2375 0.0076 0.9946 1.0
O O12 4 0.2851 0.0779 0.8210 1.0
]
|
[0.554,0.355,0.943,0.594,0.741,0.857,0.55,0.658,0.339,0.858,0.515,0.445,0.209,0.436,0.234,0.584,0.554,0.842,0.29,0.475,1.0,0.648,0.635,0.592,0.588,0.565,0.543,0.527,0.517,0.481,0.466,0.445,0.444,0.425,0.417,0.412,0.399,0.399,0.385,0.366]
|
COD
|
2022424
|
C68H102B2Fe2O2S6
|
data_[Fe2B2H102C68.0S6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3590]
_cell_length_b [13.0840]
_cell_length_c [13.9800]
_cell_angle_alpha [71.0480]
_cell_angle_beta [87.9640]
_cell_angle_gamma [82.9540]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeBH51C34S3O]
_chemical_formula_sum '[Fe2 B2 H102 C68.0 S6 O2]'
_cell_volume [1778.5410]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1050 0.7940 0.4956 1.0
B B1 2 0.1233 0.0039 0.7205 1.0
H H2 2 0.0198 0.7159 0.0103 0.349
H H3 2 0.0254 0.3432 0.0067 0.651
H H4 2 0.0380 0.3925 0.3884 1.0
H H5 2 0.0391 0.9413 0.9243 1.0
H H6 2 0.0504 0.0689 0.2155 1.0
H H7 2 0.0510 0.3929 0.5680 1.0
H H8 2 0.0662 0.9416 0.2310 1.0
H H9 2 0.0716 0.2503 0.8953 0.651
H H10 2 0.0811 0.3876 0.0670 0.349
H H11 2 0.0895 0.4355 0.1117 0.651
H H12 2 0.1040 0.1877 0.8966 0.349
H H13 2 0.1063 0.7033 0.2933 1.0
H H14 2 0.1132 0.5769 0.7686 1.0
H H15 2 0.1157 0.1770 0.7023 1.0
H H16 2 0.1529 0.8799 0.0764 1.0
H H17 2 0.1568 0.3328 0.3429 1.0
H H18 2 0.1655 0.9760 0.5775 1.0
H H19 2 0.1682 0.6835 0.8759 1.0
H H20 2 0.1689 0.4483 0.3559 1.0
H H21 2 0.1719 0.4613 0.5310 1.0
H H22 2 0.1864 0.2997 0.8216 0.651
H H23 2 0.1876 0.3520 0.6261 1.0
H H24 2 0.1897 0.5852 0.6653 1.0
H H25 2 0.2106 0.1798 0.9018 0.651
H H26 2 0.2176 0.6637 0.1587 1.0
H H27 2 0.2397 0.1371 0.2215 1.0
H H28 2 0.2563 0.1288 0.6755 1.0
H H29 2 0.2600 0.5208 0.7716 1.0
H H30 2 0.2669 0.4222 0.1274 0.349
H H31 2 0.2691 0.1540 0.3266 1.0
H H32 2 0.2773 0.9165 0.6588 1.0
H H33 2 0.2860 0.7562 0.8458 1.0
H H34 2 0.2869 0.9565 0.2023 1.0
H H35 2 0.3105 0.4455 0.1318 0.651
H H36 2 0.3149 0.6262 0.8846 1.0
H H37 2 0.3286 0.1949 0.8809 0.349
H H38 2 0.3308 0.8519 0.2977 1.0
H H39 2 0.3552 0.0019 0.4691 1.0
H H40 2 0.3594 0.2549 0.4426 1.0
H H41 2 0.3685 0.4639 0.0384 0.349
H H42 2 0.3699 0.2614 0.5544 1.0
H H43 2 0.3702 0.8801 0.4652 1.0
H H44 2 0.3704 0.7008 0.6153 1.0
H H45 2 0.3729 0.3689 0.4584 1.0
H H46 2 0.3781 0.8709 0.0791 1.0
H H47 2 0.3792 0.9745 0.7749 1.0
H H48 2 0.3868 0.1280 0.2576 1.0
H H49 2 0.3984 0.3464 0.1216 0.349
H H50 2 0.4031 0.2709 0.9417 0.651
H H51 2 0.4075 0.7693 0.6845 1.0
H H52 2 0.4295 0.2985 0.9582 0.349
H H53 2 0.4318 0.9368 0.2460 1.0
H H54 2 0.4340 0.5968 0.4609 1.0
H H55 2 0.4345 0.5884 0.1772 1.0
H H56 2 0.4421 0.6398 0.7216 1.0
H H57 2 0.4573 0.4409 0.6720 1.0
H H58 2 0.4672 0.3632 0.0468 0.651
H H59 2 0.4720 0.9616 0.4070 1.0
H H60 2 0.4914 0.9197 0.9264 1.0
C C61 2 0.0340 0.9971 0.2630 1.0
C C62 2 0.0714 0.2870 0.9833 0.349
C C63 2 0.1151 0.3473 0.0148 0.651
C C64 2 0.1313 0.3485 0.0292 0.349
C C65 2 0.1314 0.9357 0.9234 1.0
C C66 2 0.1330 0.3790 0.3852 1.0
C C67 2 0.1450 0.2298 0.9280 0.349
C C68 2 0.1457 0.3880 0.5599 1.0
C C69 2 0.1532 0.4021 0.0772 0.651
C C70 2 0.1618 0.1295 0.6664 1.0
C C71 2 0.1657 0.2534 0.8896 0.651
C C72 2 0.1818 0.9308 0.6490 1.0
C C73 2 0.1871 0.3227 0.4899 1.0
C C74 2 0.1954 0.6740 0.3007 1.0
C C75 2 0.1956 0.9633 0.8307 1.0
C C76 2 0.1982 0.5834 0.7354 1.0
C C77 2 0.1994 0.9003 0.0145 1.0
C C78 2 0.2082 0.2983 0.9643 0.651
C C79 2 0.2476 0.6880 0.7368 1.0
C C80 2 0.2548 0.6885 0.8455 1.0
C C81 2 0.2597 0.6552 0.3906 1.0
C C82 2 0.2615 0.6499 0.2210 1.0
C C83 2 0.2648 0.3528 0.0199 0.349
C C84 2 0.2780 0.2341 0.9187 0.349
C C85 2 0.2844 0.4080 0.0891 0.651
C C86 2 0.2966 0.9930 0.3341 1.0
C C87 2 0.2982 0.1137 0.2802 1.0
C C88 2 0.3300 0.4000 0.0820 0.349
C C89 2 0.3314 0.9559 0.8362 1.0
C C90 2 0.3326 0.8944 0.0164 1.0
C C91 2 0.3358 0.2999 0.4860 1.0
C C92 2 0.3383 0.2956 0.9646 0.349
C C93 2 0.3395 0.3043 0.9762 0.651
C C94 2 0.3404 0.9289 0.2638 1.0
C C95 2 0.3776 0.3591 0.0386 0.651
C C96 2 0.3785 0.7006 0.6850 1.0
C C97 2 0.3808 0.9560 0.4269 1.0
C C98 2 0.3891 0.6111 0.3989 1.0
C C99 2 0.3901 0.6060 0.2315 1.0
C C100 2 0.3992 0.9228 0.9264 1.0
C C101 2 0.4535 0.5879 0.3207 1.0
S S102 2 0.1201 0.7995 0.6681 1.0
S S103 2 0.1233 0.1885 0.5329 1.0
S S104 2 0.1270 0.9707 0.3777 1.0
O O105 2 0.2027 0.6768 0.4702 1.0
]
|
[0.213,0.388,0.282,0.241,0.209,0.239,0.117,0.406,0.388,0.395,0.095,0.608,0.268,0.329,0.211,0.326,0.252,0.177,0.277,0.314,1.0,0.564,0.434,0.395,0.389,0.38,0.366,0.36,0.315,0.314,0.302,0.297,0.292,0.283,0.282,0.272,0.271,0.265,0.264,0.257]
|
COD
|
2209960
|
C18H10CuN4O4
|
data_[Cu2H20C36N8O8]
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 [6.8545]
_cell_length_b [8.2037]
_cell_length_c [14.3240]
_cell_angle_alpha [105.1500]
_cell_angle_beta [98.8500]
_cell_angle_gamma [94.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuH10C18(NO)4]
_chemical_formula_sum '[Cu2 H20 C36 N8 O8]'
_cell_volume [761.8036]
_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 0.3739 0.5027 0.5947 1.0
H H1 2 0.0028 0.7154 0.6204 1.0
H H2 2 0.0376 0.6010 0.1723 1.0
H H3 2 0.0384 0.9217 0.9089 1.0
H H4 2 0.0785 0.9984 0.4174 1.0
H H5 2 0.1205 0.1177 0.2508 1.0
H H6 2 0.1380 0.4501 0.0311 1.0
H H7 2 0.2231 0.6169 0.3239 1.0
H H8 2 0.3525 0.1668 0.7864 1.0
H H9 2 0.3664 0.9611 0.1938 1.0
H H10 2 0.4428 0.8681 0.4157 1.0
C C11 2 0.0009 0.9534 0.4548 1.0
C C12 2 0.0068 0.1686 0.2380 1.0
C C13 2 0.0686 0.7311 0.6846 1.0
C C14 2 0.0874 0.8548 0.8568 1.0
C C15 2 0.1145 0.2204 0.5911 1.0
C C16 2 0.1521 0.5479 0.1764 1.0
C C17 2 0.2121 0.4586 0.0927 1.0
C C18 2 0.2593 0.7766 0.8747 1.0
C C19 2 0.2655 0.5577 0.2674 1.0
C C20 2 0.3264 0.6807 0.7927 1.0
C C21 2 0.3687 0.7936 0.9724 1.0
C C22 2 0.3856 0.3802 0.1007 1.0
C C23 2 0.4069 0.8979 0.1377 1.0
C C24 2 0.4205 0.1800 0.8498 1.0
C C25 2 0.4575 0.2833 0.0152 1.0
C C26 2 0.4773 0.9166 0.4833 1.0
C C27 2 0.4785 0.8026 0.5484 1.0
C C28 2 0.4922 0.3980 0.1946 1.0
N N29 2 0.2314 0.6571 0.6995 1.0
N N30 2 0.2994 0.8875 0.0525 1.0
N N31 2 0.3515 0.2704 0.9239 1.0
N N32 2 0.4319 0.4861 0.2774 1.0
O O33 2 0.1386 0.2760 0.6808 1.0
O O34 2 0.1836 0.2972 0.5339 1.0
O O35 2 0.4073 0.6449 0.5048 1.0
O O36 2 0.4590 0.1413 0.3631 1.0
]
|
[0.296,0.293,0.602,0.226,0.31,0.224,0.472,0.435,0.146,0.366,0.415,0.396,0.451,0.41,0.427,0.444,0.411,0.59,0.65,0.532,1.0,0.983,0.483,0.451,0.415,0.405,0.276,0.245,0.238,0.237,0.223,0.2,0.185,0.183,0.172,0.167,0.165,0.163,0.16,0.158]
|
COD
|
2239186
|
C30H28N2
|
data_[H112C120N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0630]
_cell_length_b [39.9460]
_cell_length_c [8.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H14C15N]
_chemical_formula_sum '[H112 C120 N8]'
_cell_volume [2355.0109]
_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 0.0124 0.6099 0.1563 1.0
H H1 8 0.0468 0.1640 0.2883 1.0
H H2 8 0.0532 0.1479 0.9126 1.0
H H3 8 0.0652 0.7303 0.7726 1.0
H H4 8 0.1548 0.2468 0.5403 1.0
H H5 8 0.1648 0.5873 0.7118 1.0
H H6 8 0.1652 0.5592 0.1678 1.0
H H7 8 0.1752 0.0081 0.7670 1.0
H H8 8 0.1972 0.0050 0.4073 1.0
H H9 8 0.2102 0.5335 0.8722 1.0
H H10 8 0.2106 0.2133 0.3208 1.0
H H11 8 0.2248 0.6807 0.8012 1.0
H H12 8 0.2384 0.6174 0.6088 1.0
H H13 8 0.2478 0.0808 0.5420 1.0
C C14 8 0.0144 0.0996 0.9688 1.0
C C15 8 0.0240 0.1771 0.3782 1.0
C C16 8 0.0413 0.7168 0.8612 1.0
C C17 8 0.0575 0.0155 0.9850 1.0
C C18 8 0.0893 0.2268 0.5275 1.0
C C19 8 0.1039 0.0727 0.0427 1.0
C C20 8 0.1070 0.6665 0.0099 1.0
C C21 8 0.1113 0.1298 0.9629 1.0
C C22 8 0.1219 0.2068 0.3971 1.0
C C23 8 0.1298 0.6074 0.1072 1.0
C C24 8 0.1375 0.6871 0.8788 1.0
C C25 8 0.1774 0.5959 0.6051 1.0
C C26 8 0.2107 0.6345 0.0276 1.0
C C27 8 0.2208 0.0128 0.8729 1.0
C C28 8 0.2216 0.5770 0.1142 1.0
N N29 8 0.0046 0.0417 0.0572 1.0
]
|
[0.28,0.197,0.34,0.247,0.189,0.221,0.321,0.184,0.442,0.329,0.27,0.49,0.633,0.267,0.91,0.424,0.284,0.369,0.39,0.403,1.0,0.371,0.238,0.229,0.2,0.196,0.141,0.111,0.085,0.079,0.076,0.073,0.059,0.056,0.053,0.048,0.047,0.046,0.045,0.045]
|
COD
|
2236889
|
C15H14O4
|
data_[H28C30O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7731]
_cell_length_b [7.9855]
_cell_length_c [14.0460]
_cell_angle_alpha [89.4900]
_cell_angle_beta [80.1110]
_cell_angle_gamma [87.2100]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H14C15O4]
_chemical_formula_sum '[H28 C30 O8]'
_cell_volume [637.1588]
_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 0.0197 0.7415 0.8899 1.0
H H1 2 0.0622 0.9145 0.4183 1.0
H H2 2 0.0875 0.3674 0.2503 1.0
H H3 2 0.1224 0.2838 0.7051 1.0
H H4 2 0.1366 0.4154 0.0935 1.0
H H5 2 0.1633 0.8391 0.0253 1.0
H H6 2 0.1677 0.7296 0.4078 1.0
H H7 2 0.1693 0.8400 0.1893 1.0
H H8 2 0.1856 0.4109 0.4726 1.0
H H9 2 0.2507 0.9293 0.6829 1.0
H H10 2 0.3251 0.8787 0.3697 1.0
H H11 2 0.3479 0.9448 0.8338 1.0
H H12 2 0.4226 0.4063 0.7632 1.0
H H13 2 0.4271 0.4097 0.9270 1.0
C C14 2 0.0453 0.7881 0.0675 1.0
C C15 2 0.0486 0.7893 0.1660 1.0
C C16 2 0.1252 0.2840 0.7711 1.0
C C17 2 0.1266 0.2994 0.0753 1.0
C C18 2 0.1305 0.2876 0.9685 1.0
C C19 2 0.2009 0.8436 0.4192 1.0
C C20 2 0.2211 0.3087 0.2638 1.0
C C21 2 0.2802 0.3171 0.3555 1.0
C C22 2 0.3032 0.3575 0.8058 1.0
C C23 2 0.3056 0.3594 0.9041 1.0
C C24 2 0.3616 0.2129 0.1929 1.0
C C25 2 0.3835 0.8690 0.6961 1.0
C C26 2 0.4403 0.8783 0.7865 1.0
C C27 2 0.4651 0.7630 0.5249 1.0
C C28 2 0.4801 0.2290 0.3772 1.0
O O29 2 0.1364 0.4139 0.4212 1.0
O O30 2 0.2731 0.8557 0.5127 1.0
O O31 2 0.3228 0.2006 0.1002 1.0
O O32 2 0.4189 0.3199 0.5405 1.0
]
|
[0.312,0.247,0.296,0.31,0.238,0.208,0.23,0.198,0.623,0.446,0.299,0.46,0.546,0.51,0.568,0.447,0.214,0.405,0.455,0.286,1.0,0.704,0.482,0.381,0.333,0.31,0.292,0.184,0.141,0.14,0.139,0.137,0.126,0.121,0.113,0.111,0.111,0.109,0.109,0.098]
|
COD
|
1557178
|
C18H17FO5
|
data_[H68C72O20F4]
loop_
_atom_type_symbol
_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 [15.5801]
_cell_length_b [8.3414]
_cell_length_c [12.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H17C18O5F]
_chemical_formula_sum '[H68 C72 O20 F4]'
_cell_volume [1564.3467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0118 0.0325 0.7789 1.0
H H1 4 0.0364 0.1526 0.9914 1.0
H H2 4 0.0822 0.7247 0.0582 1.0
H H3 4 0.1687 0.0283 0.0415 1.0
H H4 4 0.1719 0.7263 0.2198 1.0
H H5 4 0.1969 0.5297 0.9637 1.0
H H6 4 0.2027 0.2136 0.8237 1.0
H H7 4 0.2666 0.7144 0.3814 1.0
H H8 4 0.3113 0.2230 0.0371 1.0
H H9 4 0.3481 0.6045 0.5330 1.0
H H10 4 0.3726 0.2400 0.4453 1.0
H H11 4 0.3962 0.7417 0.9946 1.0
H H12 4 0.4107 0.2413 0.5725 1.0
H H13 4 0.4239 0.5591 0.7942 1.0
H H14 4 0.4490 0.6248 0.5669 1.0
H H15 4 0.4682 0.1032 0.2638 1.0
H H16 4 0.4884 0.0307 0.3849 1.0
C C17 4 0.0365 0.2090 0.6289 1.0
C C18 4 0.0485 0.6327 0.8979 1.0
C C19 4 0.0691 0.1786 0.0595 1.0
C C20 4 0.0878 0.1692 0.7291 1.0
C C21 4 0.1021 0.6589 0.0038 1.0
C C22 4 0.1476 0.1051 0.0882 1.0
C C23 4 0.1678 0.2411 0.7575 1.0
C C24 4 0.1797 0.5890 0.0231 1.0
C C25 4 0.1943 0.1479 0.1874 1.0
C C26 4 0.2237 0.6685 0.2203 1.0
C C27 4 0.2409 0.5924 0.1235 1.0
C C28 4 0.2802 0.6619 0.3172 1.0
C C29 4 0.3204 0.5106 0.1260 1.0
C C30 4 0.3569 0.5776 0.3192 1.0
C C31 4 0.3606 0.2150 0.5200 1.0
C C32 4 0.3774 0.5021 0.2227 1.0
C C33 4 0.4014 0.6441 0.5090 1.0
C C34 4 0.4762 0.0049 0.3066 1.0
O O35 4 0.0621 0.0612 0.8005 1.0
O O36 4 0.0757 0.5434 0.8283 1.0
O O37 4 0.3420 0.0485 0.5275 1.0
O O38 4 0.4172 0.5628 0.4098 1.0
O O39 4 0.4535 0.0829 0.7273 1.0
F F40 4 0.2712 0.0748 0.2168 1.0
]
|
[0.3,0.423,0.323,0.5,0.551,0.38,0.325,0.261,0.159,0.255,0.202,0.163,0.501,0.286,0.5,0.393,0.643,0.443,0.421,0.127,1.0,0.211,0.19,0.188,0.167,0.161,0.138,0.117,0.116,0.111,0.105,0.101,0.097,0.095,0.09,0.082,0.081,0.08,0.076,0.073]
|
COD
|
2218116
|
C18H25BN2O4S2
|
data_[B4H100C72S8N8O16]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9274]
_cell_length_b [13.5021]
_cell_length_c [15.2250]
_cell_angle_alpha [112.1720]
_cell_angle_beta [93.5310]
_cell_angle_gamma [109.7060]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BH25C18S2(NO2)2]
_chemical_formula_sum '[B4 H100 C72 S8 N8 O16]'
_cell_volume [2086.8767]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0223 0.6896 0.3940 1.0
B B1 2 0.4148 0.9079 0.7276 1.0
H H2 2 0.0143 0.1872 0.7107 1.0
H H3 2 0.0395 0.8907 0.9808 1.0
H H4 2 0.0492 0.7581 0.6735 1.0
H H5 2 0.0552 0.9131 0.6192 1.0
H H6 2 0.0561 0.0654 0.4234 1.0
H H7 2 0.0595 0.6372 0.9133 1.0
H H8 2 0.0734 0.1274 0.3511 1.0
H H9 2 0.0885 0.0012 0.0839 1.0
H H10 2 0.1004 0.6640 0.6119 1.0
H H11 2 0.1068 0.4771 0.4503 1.0
H H12 2 0.1075 0.5644 0.7602 1.0
H H13 2 0.1109 0.6525 0.0895 1.0
H H14 2 0.1143 0.2477 0.0187 1.0
H H15 2 0.1348 0.6999 0.7985 1.0
H H16 2 0.1386 0.7854 0.6040 1.0
H H17 2 0.1638 0.5886 0.9186 1.0
H H18 2 0.1676 0.9244 0.0474 1.0
H H19 2 0.1728 0.3895 0.4061 1.0
H H20 2 0.1828 0.3448 0.8172 1.0
H H21 2 0.1988 0.7255 0.9585 1.0
H H22 2 0.2023 0.4659 0.5209 1.0
H H23 2 0.2099 0.5374 0.1236 1.0
H H24 2 0.2225 0.9455 0.8220 1.0
H H25 2 0.2260 0.2254 0.5532 1.0
H H26 2 0.2343 0.0798 0.7623 1.0
H H27 2 0.2362 0.3561 0.5866 1.0
H H28 2 0.2462 0.0165 0.5153 1.0
H H29 2 0.2540 0.0654 0.9150 1.0
H H30 2 0.2564 0.2873 0.4814 1.0
H H31 2 0.2792 0.9614 0.9268 1.0
H H32 2 0.3054 0.9229 0.4719 1.0
H H33 2 0.3125 0.1567 0.1918 1.0
H H34 2 0.3222 0.1551 0.7155 1.0
H H35 2 0.3244 0.4585 0.2442 1.0
H H36 2 0.3266 0.1037 0.4118 1.0
H H37 2 0.3318 0.2079 0.8304 1.0
H H38 2 0.3836 0.0078 0.3673 1.0
H H39 2 0.3914 0.0568 0.5350 1.0
H H40 2 0.4035 0.8585 0.2008 1.0
H H41 2 0.4076 0.3758 0.7181 1.0
H H42 2 0.4195 0.8493 0.0496 1.0
H H43 2 0.4238 0.5909 0.4365 1.0
H H44 2 0.4363 0.4371 0.8343 1.0
H H45 2 0.4460 0.7523 0.1580 1.0
H H46 2 0.4616 0.5932 0.2209 1.0
H H47 2 0.4638 0.8206 0.2729 1.0
H H48 2 0.4820 0.2053 0.9841 1.0
H H49 2 0.4864 0.1013 0.0088 1.0
H H50 2 0.4873 0.7884 0.8181 1.0
H H51 2 0.4998 0.5745 0.5793 1.0
C C52 2 0.0066 0.2308 0.7781 1.0
C C53 2 0.0209 0.8466 0.0956 1.0
C C54 2 0.0335 0.1186 0.4036 1.0
C C55 2 0.0360 0.3279 0.4710 1.0
C C56 2 0.0603 0.6925 0.2248 1.0
C C57 2 0.0628 0.8560 0.1840 1.0
C C58 2 0.0726 0.7245 0.6119 1.0
C C59 2 0.0739 0.2351 0.4890 1.0
C C60 2 0.0750 0.6637 0.3009 1.0
C C61 2 0.0847 0.9223 0.0478 1.0
C C62 2 0.1137 0.6419 0.1477 1.0
C C63 2 0.1385 0.4235 0.4612 1.0
C C64 2 0.1442 0.6490 0.9086 1.0
C C65 2 0.1603 0.6427 0.8103 1.0
C C66 2 0.1688 0.5768 0.1665 1.0
C C67 2 0.1701 0.3124 0.9275 1.0
C C68 2 0.1810 0.9454 0.2448 1.0
C C69 2 0.2104 0.2800 0.5313 1.0
C C70 2 0.2794 0.0007 0.8843 1.0
C C71 2 0.2933 0.2962 0.2104 1.0
C C72 2 0.3146 0.0030 0.4877 1.0
C C73 2 0.3159 0.0226 0.3968 1.0
C C74 2 0.3163 0.1369 0.7720 1.0
C C75 2 0.3239 0.5780 0.7831 1.0
C C76 2 0.4088 0.0476 0.8668 1.0
C C77 2 0.4094 0.0878 0.7840 1.0
C C78 2 0.4235 0.7954 0.6539 1.0
C C79 2 0.4284 0.6419 0.5011 1.0
C C80 2 0.4525 0.6147 0.7760 1.0
C C81 2 0.4647 0.8284 0.2115 1.0
C C82 2 0.4681 0.7201 0.6691 1.0
C C83 2 0.4707 0.4320 0.7767 1.0
C C84 2 0.4711 0.6328 0.5816 1.0
C C85 2 0.4834 0.4508 0.2253 1.0
C C86 2 0.4890 0.2705 0.2310 1.0
C C87 2 0.4970 0.1337 0.9606 1.0
S S88 2 0.1401 0.2479 0.1904 1.0
S S89 2 0.1550 0.5746 0.2768 1.0
S S90 2 0.3103 0.4046 0.9954 1.0
S S91 2 0.3841 0.7559 0.5308 1.0
N N92 2 0.0918 0.2395 0.9594 1.0
N N93 2 0.1301 0.3032 0.8404 1.0
N N94 2 0.3552 0.2307 0.2083 1.0
N N95 2 0.3607 0.4092 0.2290 1.0
O O96 2 0.0033 0.6190 0.4400 1.0
O O97 2 0.0131 0.2202 0.5660 1.0
O O98 2 0.1995 0.9423 0.3311 1.0
O O99 2 0.2566 0.0136 0.2227 1.0
O O100 2 0.2569 0.4815 0.7719 1.0
O O101 2 0.2869 0.6663 0.8022 1.0
O O102 2 0.3826 0.9794 0.6975 1.0
O O103 2 0.4422 0.9471 0.8256 1.0
]
|
[0.25,0.313,0.207,0.218,0.215,0.287,0.13,0.276,0.262,0.301,0.214,0.294,0.26,0.312,0.391,0.277,0.51,0.237,0.17,0.257,1.0,0.913,0.751,0.745,0.612,0.541,0.509,0.475,0.457,0.389,0.379,0.379,0.361,0.354,0.353,0.337,0.326,0.309,0.305,0.3]
|
COD
|
2217202
|
C16H11Cl3O
|
data_[H88C128Cl24O8]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [7.6432]
_cell_length_b [10.5118]
_cell_length_c [36.2356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H11C16Cl3O]
_chemical_formula_sum '[H88 C128 Cl24 O8]'
_cell_volume [2911.3054]
_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 0.0007 0.6793 0.1058 1.0
H H1 8 0.0089 0.2391 0.5202 1.0
H H2 8 0.0200 0.7268 0.5428 1.0
H H3 8 0.0716 0.1253 0.1201 1.0
H H4 8 0.0769 0.2297 0.5757 1.0
H H5 8 0.1253 0.5801 0.2768 1.0
H H6 8 0.1547 0.0480 0.9992 1.0
H H7 8 0.1562 0.0828 0.3857 1.0
H H8 8 0.1819 0.0120 0.9362 1.0
H H9 8 0.1844 0.0481 0.6269 1.0
H H10 8 0.1962 0.2306 0.3921 1.0
C C11 8 0.0205 0.1581 0.6841 1.0
C C12 8 0.0301 0.5868 0.3296 1.0
C C13 8 0.0398 0.1617 0.1432 1.0
C C14 8 0.0503 0.7377 0.7889 1.0
C C15 8 0.0552 0.2074 0.4657 1.0
C C16 8 0.0644 0.2083 0.6494 1.0
C C17 8 0.0720 0.1873 0.5033 1.0
C C18 8 0.0769 0.6338 0.2952 1.0
C C19 8 0.1220 0.1590 0.3995 1.0
C C20 8 0.1296 0.1529 0.5839 1.0
C C21 8 0.1330 0.1266 0.6197 1.0
C C22 8 0.1438 0.1349 0.4401 1.0
C C23 8 0.1813 0.0914 0.5164 1.0
C C24 8 0.2066 0.0643 0.5564 1.0
C C25 8 0.2293 0.5182 0.4908 1.0
C C26 8 0.2458 0.5390 0.4531 1.0
Cl Cl27 8 0.0488 0.5023 0.1932 1.0
Cl Cl28 8 0.0645 0.0747 0.8386 1.0
Cl Cl29 8 0.1084 0.6773 0.7462 1.0
O O30 8 0.2092 0.0288 0.0664 1.0
]
|
[0.264,0.258,0.288,0.307,0.281,0.296,0.325,0.392,0.229,0.559,0.405,0.249,0.336,0.275,0.442,0.699,0.75,0.308,0.792,0.321,1.0,0.579,0.548,0.488,0.453,0.31,0.305,0.296,0.276,0.253,0.233,0.219,0.215,0.186,0.186,0.185,0.178,0.178,0.177,0.176]
|
COD
|
1560964
|
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 [P2_1/c]
_cell_length_a [8.7595]
_cell_length_b [8.9946]
_cell_length_c [13.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.0410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2230 0.6899 0.0010 1.0
P P1 4 0.0059 0.0041 0.7049 1.0
P P2 4 0.1867 0.2462 0.4999 1.0
P P3 4 0.2577 0.0482 0.1642 1.0
P P4 4 0.2704 0.0508 0.8361 1.0
P P5 4 0.4953 0.5019 0.8255 1.0
O O6 4 0.0316 0.1868 0.9958 1.0
O O7 4 0.0849 0.6173 0.8477 1.0
O O8 4 0.0875 0.6161 0.1510 1.0
O O9 4 0.0979 0.0762 0.2104 1.0
O O10 4 0.1234 0.0934 0.7761 1.0
O O11 4 0.2118 0.0854 0.4999 1.0
O O12 4 0.2715 0.5945 0.3855 1.0
O O13 4 0.2767 0.5921 0.6104 1.0
O O14 4 0.2791 0.1900 0.0980 1.0
O O15 4 0.2927 0.1864 0.9098 1.0
O O16 4 0.3725 0.0808 0.2527 1.0
O O17 4 0.4027 0.0826 0.7604 1.0
O O18 4 0.4175 0.6159 0.1226 1.0
O O19 4 0.4203 0.6204 0.8823 1.0
]
|
[0.267,0.339,0.341,0.462,0.566,0.518,0.518,0.564,0.273,0.271,0.474,0.902,0.664,0.697,0.901,0.628,0.258,0.668,0.672,0.671,1.0,0.573,0.531,0.524,0.499,0.496,0.461,0.447,0.436,0.386,0.355,0.314,0.311,0.309,0.29,0.289,0.28,0.278,0.265,0.261]
|
COD
|
2218582
|
C37H26N2O2
|
data_[H52C74N4O4]
loop_
_atom_type_symbol
_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 [9.3123]
_cell_length_b [12.1300]
_cell_length_c [12.6820]
_cell_angle_alpha [79.7100]
_cell_angle_beta [86.5800]
_cell_angle_gamma [87.1000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26C37(NO)2]
_chemical_formula_sum '[H52 C74 N4 O4]'
_cell_volume [1405.8214]
_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 0.0025 0.0864 0.2523 1.0
H H1 2 0.0210 0.7474 0.6124 1.0
H H2 2 0.0820 0.5695 0.8113 1.0
H H3 2 0.0906 0.3909 0.0637 1.0
H H4 2 0.1122 0.9881 0.7827 1.0
H H5 2 0.1158 0.4516 0.4570 1.0
H H6 2 0.1411 0.1460 0.8250 1.0
H H7 2 0.1728 0.2830 0.9226 1.0
H H8 2 0.1828 0.6548 0.1745 1.0
H H9 2 0.1842 0.1423 0.4271 1.0
H H10 2 0.1972 0.8681 0.3224 1.0
H H11 2 0.1996 0.0285 0.5940 1.0
H H12 2 0.2769 0.0188 0.0042 1.0
H H13 2 0.2935 0.6650 0.7849 1.0
H H14 2 0.2943 0.1404 0.0940 1.0
H H15 2 0.3250 0.2760 0.1935 1.0
H H16 2 0.3356 0.7980 0.8829 1.0
H H17 2 0.3577 0.4018 0.4597 1.0
H H18 2 0.3652 0.9178 0.9675 1.0
H H19 2 0.4083 0.1353 0.6242 1.0
H H20 2 0.4316 0.2741 0.7203 1.0
H H21 2 0.4359 0.3847 0.8364 1.0
H H22 2 0.4489 0.9400 0.5983 1.0
H H23 2 0.4561 0.2365 0.3470 1.0
H H24 2 0.4609 0.5814 0.0828 1.0
H H25 2 0.4867 0.5174 0.6779 1.0
C C26 2 0.0040 0.0690 0.6535 1.0
C C27 2 0.0061 0.3518 0.0739 1.0
C C28 2 0.0143 0.7320 0.9879 1.0
C C29 2 0.0149 0.9886 0.7592 1.0
C C30 2 0.0151 0.7942 0.5460 1.0
C C31 2 0.0261 0.4135 0.6836 1.0
C C32 2 0.0578 0.8971 0.1065 1.0
C C33 2 0.0707 0.1622 0.8758 1.0
C C34 2 0.0890 0.2430 0.9344 1.0
C C35 2 0.0968 0.6243 0.8518 1.0
C C36 2 0.1075 0.1408 0.4777 1.0
C C37 2 0.1164 0.0724 0.5780 1.0
C C38 2 0.1197 0.8661 0.3723 1.0
C C39 2 0.1263 0.5558 0.3156 1.0
C C40 2 0.1290 0.7982 0.4718 1.0
C C41 2 0.1464 0.7897 0.9730 1.0
C C42 2 0.1670 0.8741 0.0352 1.0
C C43 2 0.1783 0.4822 0.4006 1.0
C C44 2 0.2190 0.6039 0.2314 1.0
C C45 2 0.2242 0.6817 0.8363 1.0
C C46 2 0.2492 0.7613 0.8946 1.0
C C47 2 0.2585 0.7344 0.5006 1.0
C C48 2 0.3027 0.9398 0.0249 1.0
C C49 2 0.3224 0.4532 0.4027 1.0
C C50 2 0.3464 0.1227 0.1556 1.0
C C51 2 0.3649 0.2042 0.2149 1.0
C C52 2 0.3651 0.5757 0.2329 1.0
C C53 2 0.3869 0.9240 0.1264 1.0
C C54 2 0.4046 0.0118 0.1852 1.0
C C55 2 0.4153 0.5011 0.3195 1.0
C C56 2 0.4431 0.1805 0.3075 1.0
C C57 2 0.4503 0.8193 0.1627 1.0
C C58 2 0.4584 0.1199 0.6868 1.0
C C59 2 0.4664 0.6241 0.1401 1.0
C C60 2 0.4725 0.2030 0.7433 1.0
C C61 2 0.4827 0.9889 0.2803 1.0
C C62 2 0.4999 0.0755 0.3396 1.0
N N63 2 0.1484 0.3927 0.6802 1.0
N N64 2 0.3622 0.6844 0.5255 1.0
O O65 2 0.0827 0.9847 0.1580 1.0
O O66 2 0.4363 0.7403 0.0983 1.0
]
|
[0.284,0.221,0.27,0.33,0.263,0.29,0.265,0.212,0.247,0.224,0.272,0.345,0.186,0.246,0.328,0.248,0.519,0.195,0.223,0.247,1.0,0.903,0.771,0.698,0.57,0.543,0.493,0.393,0.39,0.311,0.309,0.284,0.258,0.249,0.249,0.235,0.224,0.211,0.208,0.183]
|
COD
|
2231534
|
C13H14ClNO3S
|
data_[H56C52.0S4N4Cl4O12.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2031]
_cell_length_b [10.3267]
_cell_length_c [14.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C13SNClO3]
_chemical_formula_sum '[H56 C52.0 S4 N4 Cl4 O12.0]'
_cell_volume [1406.9525]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0433 0.5585 0.6948 1.0
H H1 4 0.0615 0.1183 0.5460 1.0
H H2 4 0.1137 0.7351 0.4636 1.0
H H3 4 0.1314 0.2054 0.8136 1.0
H H4 4 0.1709 0.5922 0.2215 0.786
H H5 4 0.1711 0.6277 0.2920 0.214
H H6 4 0.1753 0.6132 0.3324 0.786
H H7 4 0.2225 0.5068 0.2469 0.214
H H8 4 0.2423 0.5120 0.3617 0.214
H H9 4 0.2718 0.5096 0.3079 0.786
H H10 4 0.2954 0.7216 0.7855 0.786
H H11 4 0.3169 0.7388 0.7119 0.214
H H12 4 0.3192 0.1255 0.6401 0.786
H H13 4 0.3470 0.7192 0.9053 0.214
H H14 4 0.3595 0.0907 0.6448 0.214
H H15 4 0.3677 0.6704 0.1666 0.786
H H16 4 0.3828 0.7308 0.4542 0.786
H H17 4 0.3842 0.6399 0.1795 0.214
H H18 4 0.4090 0.1980 0.4332 1.0
H H19 4 0.4282 0.6680 0.4744 0.214
H H20 4 0.4570 0.5600 0.3395 0.214
H H21 4 0.4685 0.5832 0.2497 0.786
H H22 4 0.4738 0.6181 0.4347 0.786
C C23 4 0.2296 0.5931 0.2902 0.786
C C24 4 0.3411 0.6942 0.3040 0.786
C C25 4 0.3964 0.1788 0.6517 0.786
C C26 4 0.4276 0.6688 0.2359 0.786
C C27 4 0.4363 0.7032 0.4122 0.786
C C28 4 0.4467 0.2038 0.5758 0.786
C C29 4 0.4599 0.2329 0.7498 0.786
C C30 4 0.0217 0.6238 0.6468 1.0
C C31 4 0.0401 0.1830 0.4976 1.0
C C32 4 0.0638 0.7296 0.5081 1.0
C C33 4 0.0819 0.2110 0.8583 1.0
C C34 4 0.0935 0.6346 0.5792 1.0
C C35 4 0.1123 0.1927 0.4303 1.0
C C36 4 0.2415 0.5623 0.3043 0.214
C C37 4 0.3867 0.6284 0.3246 0.214
C C38 4 0.3941 0.7012 0.2334 0.214
C C39 4 0.4159 0.1633 0.6522 0.214
C C40 4 0.4207 0.7179 0.4147 0.214
C C41 4 0.4451 0.2136 0.5728 0.214
C C42 4 0.4740 0.2250 0.7488 0.214
S S43 4 0.2439 0.0796 0.4336 1.0
N N44 4 0.3905 0.1587 0.4787 1.0
Cl Cl45 4 0.2257 0.5249 0.5862 1.0
O O46 4 0.4079 0.2253 0.8096 0.214
O O47 4 0.2351 0.0498 0.3328 1.0
O O48 4 0.2398 0.5217 0.0011 1.0
O O49 4 0.4225 0.1972 0.8217 0.786
]
|
[0.459,0.232,0.177,0.636,0.457,0.49,0.218,0.216,0.417,0.316,0.331,0.496,0.147,0.241,0.324,0.281,0.421,0.348,0.308,0.909,1.0,0.984,0.925,0.809,0.765,0.73,0.623,0.587,0.552,0.551,0.531,0.527,0.521,0.508,0.458,0.423,0.419,0.396,0.392,0.371]
|
COD
|
2022896
|
C20H24N2O7
|
data_[H192C160N16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.9983]
_cell_length_b [18.4416]
_cell_length_c [28.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H24C20N2O7]
_chemical_formula_sum '[H192 C160 N16 O56]'
_cell_volume [3729.3134]
_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 0.0162 0.0504 0.7598 1.0
H H1 8 0.0199 0.7256 0.5830 1.0
H H2 8 0.0240 0.6813 0.9692 1.0
H H3 8 0.0493 0.5015 0.1882 1.0
H H4 8 0.0530 0.1809 0.0724 1.0
H H5 8 0.0769 0.6636 0.1562 1.0
H H6 8 0.0800 0.0765 0.8543 1.0
H H7 8 0.0816 0.7322 0.8804 1.0
H H8 8 0.0906 0.1075 0.0008 1.0
H H9 8 0.1350 0.7419 0.2216 1.0
H H10 8 0.1444 0.2192 0.2232 1.0
H H11 8 0.1494 0.0255 0.0679 1.0
H H12 8 0.1608 0.5868 0.1404 1.0
H H13 8 0.1680 0.6316 0.3534 1.0
H H14 8 0.1797 0.0432 0.9705 1.0
H H15 8 0.1855 0.0301 0.5823 1.0
H H16 8 0.1860 0.6420 0.8293 1.0
H H17 8 0.1993 0.1475 0.1608 1.0
H H18 8 0.2015 0.1256 0.9538 1.0
H H19 8 0.2218 0.5900 0.6823 1.0
H H20 8 0.2340 0.0250 0.3822 1.0
H H21 8 0.2340 0.5298 0.5304 1.0
H H22 8 0.2462 0.6994 0.4908 1.0
H H23 8 0.2474 0.7420 0.2698 1.0
C C24 8 0.0036 0.1511 0.5050 1.0
C C25 8 0.0425 0.2121 0.6232 1.0
C C26 8 0.0589 0.0016 0.7574 1.0
C C27 8 0.0757 0.1566 0.6545 1.0
C C28 8 0.0795 0.5291 0.2149 1.0
C C29 8 0.0806 0.0630 0.4322 1.0
C C30 8 0.0878 0.5550 0.0440 1.0
C C31 8 0.0945 0.6524 0.6329 1.0
C C32 8 0.1000 0.5378 0.2978 1.0
C C33 8 0.1226 0.7081 0.6013 1.0
C C34 8 0.1565 0.6108 0.2909 1.0
C C35 8 0.1692 0.1620 0.4814 1.0
C C36 8 0.1726 0.6263 0.1629 1.0
C C37 8 0.1777 0.6404 0.2476 1.0
C C38 8 0.1957 0.2376 0.5971 1.0
C C39 8 0.1973 0.0934 0.9808 1.0
C C40 8 0.2167 0.1183 0.4429 1.0
C C41 8 0.2337 0.7175 0.2399 1.0
C C42 8 0.2351 0.5005 0.0573 1.0
C C43 8 0.2434 0.6271 0.6601 1.0
N N44 8 0.1224 0.5994 0.0066 1.0
N N45 8 0.1416 0.5977 0.2098 1.0
O O46 8 0.0680 0.6303 0.8178 1.0
O O47 8 0.0849 0.1229 0.8636 1.0
O O48 8 0.0862 0.5123 0.3393 1.0
O O49 8 0.1149 0.0171 0.3965 1.0
O O50 8 0.1314 0.6254 0.4185 1.0
O O51 8 0.1718 0.2072 0.0661 1.0
O O52 8 0.1944 0.6538 0.3281 1.0
]
|
[0.297,0.201,0.434,0.214,0.29,0.274,0.326,0.291,0.58,0.622,0.327,0.415,0.305,0.323,0.296,0.189,0.33,0.353,0.306,0.322,1.0,0.931,0.826,0.44,0.421,0.386,0.325,0.302,0.273,0.269,0.247,0.241,0.217,0.206,0.204,0.183,0.165,0.156,0.155,0.154]
|
COD
|
2011544
|
C25H29N3O13S
|
data_[H58C50S2N6O26]
loop_
_atom_type_symbol
_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]
_cell_length_a [10.1696]
_cell_length_b [6.9695]
_cell_length_c [21.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H29C25SN3O13]
_chemical_formula_sum '[H58 C50 S2 N6 O26]'
_cell_volume [1524.7357]
_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 0.0002 0.3565 0.1828 1.0
H H1 2 0.0087 0.3920 0.6918 0.5
H H2 2 0.0120 0.0161 0.3201 0.5
H H3 2 0.0280 0.0423 0.1266 1.0
H H4 2 0.0343 0.2278 0.9788 0.5
H H5 2 0.0484 0.3574 0.9729 0.5
H H6 2 0.0492 0.7931 0.3176 0.5
H H7 2 0.0856 0.5365 0.2692 1.0
H H8 2 0.0906 0.0411 0.3415 0.5
H H9 2 0.0931 0.1393 0.9640 0.5
H H10 2 0.0988 0.9740 0.1908 1.0
H H11 2 0.1213 0.3985 0.9522 0.5
H H12 2 0.1277 0.8182 0.3389 0.5
H H13 2 0.1429 0.6279 0.1503 1.0
H H14 2 0.1484 0.9422 0.3509 0.5
H H15 2 0.1535 0.9352 0.6768 0.5
H H16 2 0.1659 0.1804 0.9432 0.5
H H17 2 0.1800 0.3100 0.9373 0.5
H H18 2 0.1818 0.8110 0.6706 0.5
H H19 2 0.2133 0.0351 0.6774 0.5
H H20 2 0.2583 0.3187 0.7231 0.5
H H21 2 0.2603 0.2524 0.1425 1.0
H H22 2 0.2691 0.4483 0.7309 0.5
H H23 2 0.2699 0.7866 0.6650 0.5
H H24 2 0.2873 0.2297 0.7523 0.5
H H25 2 0.3014 0.0107 0.6719 0.5
H H26 2 0.3088 0.4887 0.7678 0.5
H H27 2 0.3110 0.4385 0.3336 1.0
H H28 2 0.3270 0.2701 0.7892 0.5
H H29 2 0.3297 0.8864 0.6657 0.5
H H30 2 0.3326 0.0535 0.2992 0.5
H H31 2 0.3378 0.3997 0.7970 0.5
H H32 2 0.3471 0.0651 0.2573 0.5
H H33 2 0.3525 0.4745 0.2312 1.0
H H34 2 0.4026 0.0340 0.3270 0.5
H H35 2 0.4121 0.8325 0.0052 0.5
H H36 2 0.4217 0.8439 0.4788 0.5
H H37 2 0.4218 0.9748 0.4721 0.5
H H38 2 0.4316 0.0572 0.2431 0.5
H H39 2 0.4332 0.9229 0.0354 0.5
H H40 2 0.4391 0.7068 0.0105 0.5
H H41 2 0.4579 0.7625 0.4502 0.5
H H42 2 0.4582 0.0244 0.4368 0.5
H H43 2 0.4812 0.8876 0.0708 0.5
H H44 2 0.4872 0.0262 0.3129 0.5
H H45 2 0.4872 0.6715 0.0459 0.5
H H46 2 0.4918 0.2619 0.9240 0.5
H H47 2 0.4943 0.8121 0.4149 0.5
H H48 2 0.4944 0.9431 0.4082 0.5
H H49 2 0.4983 0.5377 0.7291 0.5
C C50 2 0.0238 0.4506 0.4934 1.0
C C51 2 0.0349 0.0660 0.1719 1.0
C C52 2 0.0397 0.9449 0.5666 1.0
C C53 2 0.0553 0.9527 0.4492 1.0
C C54 2 0.0556 0.9103 0.3427 1.0
C C55 2 0.0781 0.2688 0.1848 1.0
C C56 2 0.1241 0.2708 0.9713 1.0
C C57 2 0.1375 0.3661 0.7957 1.0
C C58 2 0.1593 0.4400 0.3839 1.0
C C59 2 0.1626 0.4407 0.4953 1.0
C C60 2 0.1671 0.4563 0.2691 1.0
C C61 2 0.1814 0.3380 0.1400 1.0
C C62 2 0.2026 0.2796 0.0323 1.0
C C63 2 0.2194 0.5394 0.1574 1.0
C C64 2 0.2256 0.4339 0.4401 1.0
C C65 2 0.2369 0.9162 0.6562 1.0
C C66 2 0.2670 0.5447 0.2263 1.0
C C67 2 0.2682 0.4349 0.5476 1.0
C C68 2 0.2694 0.3604 0.7664 1.0
C C69 2 0.3070 0.7424 0.0796 1.0
C C70 2 0.3664 0.4131 0.4519 1.0
C C71 2 0.3988 0.7919 0.2760 1.0
C C72 2 0.4138 0.9993 0.2834 1.0
C C73 2 0.4329 0.7874 0.0476 1.0
C C74 2 0.4866 0.8968 0.4509 1.0
S S75 2 0.2114 0.9460 0.5736 1.0
N N76 2 0.0256 0.4454 0.3802 1.0
N N77 2 0.2245 0.4440 0.3303 1.0
N N78 2 0.3861 0.4115 0.5161 1.0
O O79 2 0.0145 0.4770 0.6026 0.289
O O80 2 0.0779 0.2282 0.8108 1.0
O O81 2 0.0924 0.5443 0.8009 1.0
O O82 2 0.1241 0.3358 0.0790 1.0
O O83 2 0.1373 0.2706 0.2464 1.0
O O84 2 0.1701 0.8980 0.4490 0.289
O O85 2 0.2014 0.8132 0.0695 1.0
O O86 2 0.2645 0.4553 0.6025 1.0
O O87 2 0.2872 0.7466 0.2419 1.0
O O88 2 0.3159 0.2466 0.0389 1.0
O O89 2 0.3296 0.6033 0.1228 1.0
O O90 2 0.4534 0.3960 0.4146 1.0
O O91 2 0.4772 0.6695 0.2936 1.0
O O92 2 0.0075 0.3799 0.5992 0.711
O O93 2 0.1686 0.0193 0.4491 0.711
]
|
[0.198,0.201,0.194,0.194,0.27,0.303,0.304,0.232,0.553,0.393,0.171,0.397,0.171,0.148,0.168,0.441,0.211,0.585,0.553,0.558,1.0,0.991,0.783,0.777,0.394,0.324,0.311,0.303,0.284,0.268,0.26,0.258,0.257,0.24,0.219,0.218,0.214,0.21,0.208,0.207]
|
COD
|
2210978
|
C14H28N2OS
|
data_[H112C56S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.0259]
_cell_length_b [13.2126]
_cell_length_c [12.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H28C14SN2O]
_chemical_formula_sum '[H112 C56 S4 N8 O4]'
_cell_volume [1613.5290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0009 0.8955 0.2072 1.0
H H1 4 0.0064 0.4575 0.9946 1.0
H H2 4 0.0093 0.5466 0.0836 1.0
H H3 4 0.0129 0.2179 0.1379 1.0
H H4 4 0.0169 0.9515 0.4836 1.0
H H5 4 0.0194 0.7930 0.1390 1.0
H H6 4 0.0522 0.5009 0.7926 1.0
H H7 4 0.0584 0.9675 0.6091 1.0
H H8 4 0.0585 0.2230 0.0121 1.0
H H9 4 0.0598 0.6799 0.2799 1.0
H H10 4 0.0668 0.4187 0.3011 1.0
H H11 4 0.0775 0.6168 0.7602 1.0
H H12 4 0.1085 0.4584 0.4951 1.0
H H13 4 0.1389 0.8265 0.3610 1.0
H H14 4 0.1559 0.0785 0.1679 1.0
H H15 4 0.1693 0.6476 0.3688 1.0
H H16 4 0.1713 0.3478 0.1146 1.0
H H17 4 0.2067 0.6488 0.2411 1.0
H H18 4 0.2071 0.0849 0.0436 1.0
H H19 4 0.2100 0.2931 0.8396 1.0
H H20 4 0.2115 0.7552 0.9610 1.0
H H21 4 0.2230 0.7679 0.5678 1.0
H H22 4 0.2307 0.1106 0.3896 1.0
H H23 4 0.2316 0.2625 0.1937 1.0
H H24 4 0.2348 0.5009 0.9377 1.0
H H25 4 0.2376 0.9166 0.2112 1.0
H H26 4 0.2450 0.5961 0.0185 1.0
H H27 4 0.2457 0.3120 0.6462 1.0
C C28 4 0.0133 0.4708 0.5076 1.0
C C29 4 0.0161 0.0262 0.0562 1.0
C C30 4 0.0293 0.7054 0.9497 1.0
C C31 4 0.0294 0.5713 0.8099 1.0
C C32 4 0.0579 0.8609 0.1525 1.0
C C33 4 0.0692 0.5945 0.9289 1.0
C C34 4 0.0888 0.2066 0.0874 1.0
C C35 4 0.0982 0.8811 0.9550 1.0
C C36 4 0.1291 0.0958 0.0920 1.0
C C37 4 0.1548 0.6823 0.2988 1.0
C C38 4 0.1980 0.8487 0.1998 1.0
C C39 4 0.1987 0.7913 0.3087 1.0
C C40 4 0.2023 0.2775 0.1187 1.0
C C41 4 0.2179 0.5736 0.9451 1.0
S S42 4 0.1203 0.9451 0.8384 1.0
N N43 4 0.0559 0.9191 0.0491 1.0
N N44 4 0.1280 0.7752 0.9561 1.0
O O45 4 0.0877 0.2702 0.4587 1.0
]
|
[0.238,0.21,0.21,0.417,0.417,0.149,0.332,0.254,0.254,0.11,0.618,0.314,0.26,0.266,0.26,0.496,0.247,0.266,0.247,0.196,1.0,0.819,0.796,0.562,0.561,0.442,0.377,0.354,0.35,0.329,0.313,0.312,0.273,0.273,0.272,0.268,0.266,0.265,0.264,0.246]
|
COD
|
2220550
|
C11H9BrClN3O2
|
data_[H36C44Br4N12Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4040]
_cell_length_b [10.0240]
_cell_length_c [17.0720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C11BrN3ClO2]
_chemical_formula_sum '[H36 C44 Br4 N12 Cl4 O8]'
_cell_volume [1267.0445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0324 0.1860 0.2943 1.0
H H1 4 0.0526 0.1092 0.9773 1.0
H H2 4 0.0671 0.8499 0.2903 1.0
H H3 4 0.0889 0.6224 0.2711 1.0
H H4 4 0.1199 0.7667 0.0755 1.0
H H5 4 0.1218 0.1099 0.2241 1.0
H H6 4 0.1355 0.8190 0.8964 1.0
H H7 4 0.1444 0.3377 0.2052 1.0
H H8 4 0.1564 0.3848 0.5973 1.0
C C9 4 0.0042 0.3108 0.9816 1.0
C C10 4 0.0085 0.3603 0.0617 1.0
C C11 4 0.0173 0.2032 0.8719 1.0
C C12 4 0.0235 0.1666 0.2393 1.0
C C13 4 0.0303 0.1880 0.9503 1.0
C C14 4 0.0317 0.2919 0.1945 1.0
C C15 4 0.0441 0.7564 0.9030 1.0
C C16 4 0.0628 0.0354 0.5809 1.0
C C17 4 0.0862 0.6189 0.9087 1.0
C C18 4 0.1273 0.2949 0.5927 1.0
C C19 4 0.2371 0.7986 0.0813 1.0
Br Br20 4 0.0383 0.0750 0.7926 1.0
N N21 4 0.0180 0.8292 0.6495 1.0
N N22 4 0.0260 0.8932 0.5804 1.0
N N23 4 0.2392 0.0697 0.5781 1.0
Cl Cl24 4 0.2025 0.4393 0.4014 1.0
O O25 4 0.0029 0.4767 0.0803 1.0
O O26 4 0.0190 0.2604 0.1121 1.0
]
|
[0.267,0.349,0.291,0.546,0.402,0.335,0.306,0.205,0.418,0.363,0.265,0.596,0.308,0.295,0.421,0.231,0.584,0.514,0.512,0.517,1.0,0.457,0.331,0.328,0.291,0.252,0.251,0.25,0.244,0.238,0.217,0.209,0.194,0.188,0.176,0.151,0.141,0.138,0.129,0.128]
|
COD
|
2229099
|
C6H4Br2S
|
data_[H16C24S4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6843]
_cell_length_b [7.2379]
_cell_length_c [11.4840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C6SBr2]
_chemical_formula_sum '[H16 C24 S4 Br8]'
_cell_volume [760.3693]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.1026 0.7143 0.4363 1.0
H H1 4 0.1455 0.5229 0.6174 1.0
H H2 4 0.3305 0.6695 0.9127 1.0
H H3 4 0.3939 0.1818 0.4861 1.0
C C4 4 0.1970 0.6866 0.4920 1.0
C C5 4 0.2213 0.5784 0.5939 1.0
C C6 4 0.2713 0.2054 0.8353 1.0
C C7 4 0.3277 0.7471 0.9787 1.0
C C8 4 0.4001 0.2441 0.9197 1.0
C C9 4 0.4530 0.6932 0.5720 1.0
S S10 4 0.4037 0.5534 0.6750 1.0
Br Br11 4 0.0957 0.1953 0.3460 1.0
Br Br12 4 0.2449 0.0543 0.6967 1.0
]
|
[0.355,0.882,0.329,0.446,0.355,0.295,0.277,0.593,0.446,0.24,0.392,0.455,0.908,0.462,0.579,0.478,0.51,0.684,0.56,0.38,1.0,0.867,0.809,0.764,0.749,0.703,0.686,0.682,0.678,0.663,0.646,0.631,0.593,0.585,0.585,0.583,0.561,0.547,0.531,0.52]
|
COD
|
2208203
|
C18H9Cl2F3N4O
|
data_[H18C36N8Cl4O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4482]
_cell_length_b [9.3760]
_cell_length_c [13.1365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H9C18N4Cl2OF3]
_chemical_formula_sum '[H18 C36 N8 Cl4 O2 F6]'
_cell_volume [906.5305]
_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 0.0251 0.3732 0.3219 1.0
H H1 2 0.0376 0.5654 0.8891 1.0
H H2 2 0.1330 0.5686 0.5541 1.0
H H3 2 0.1482 0.7581 0.8137 1.0
H H4 2 0.2562 0.0096 0.9477 1.0
H H5 2 0.3058 0.2894 0.3864 1.0
H H6 2 0.3276 0.4901 0.2107 1.0
H H7 2 0.3700 0.9240 0.1830 1.0
H H8 2 0.4511 0.6180 0.6099 1.0
C C9 2 0.0064 0.3703 0.5623 1.0
C C10 2 0.0323 0.7247 0.7888 1.0
C C11 2 0.0331 0.1095 0.1665 1.0
C C12 2 0.0706 0.2930 0.2929 1.0
C C13 2 0.1366 0.4773 0.5820 1.0
C C14 2 0.1651 0.8769 0.5055 1.0
C C15 2 0.2054 0.0568 0.2035 1.0
C C16 2 0.2255 0.1361 0.8235 1.0
C C17 2 0.2377 0.2431 0.3309 1.0
C C18 2 0.2715 0.4177 0.6519 1.0
C C19 2 0.3053 0.1799 0.7387 1.0
C C20 2 0.3101 0.1236 0.2884 1.0
C C21 2 0.3110 0.0396 0.8923 1.0
C C22 2 0.4295 0.3830 0.0428 1.0
C C23 2 0.4407 0.5266 0.2025 1.0
C C24 2 0.4711 0.1219 0.7268 1.0
C C25 2 0.4788 0.9867 0.8794 1.0
C C26 2 0.4868 0.0714 0.3328 1.0
N N27 2 0.0534 0.2493 0.6125 1.0
N N28 2 0.2163 0.2811 0.6683 1.0
N N29 2 0.2993 0.8791 0.5598 1.0
N N30 2 0.4377 0.4632 0.7035 1.0
Cl Cl31 2 0.0208 0.2092 0.8439 1.0
Cl Cl32 2 0.4270 0.6693 0.3779 1.0
O O33 2 0.2675 0.9444 0.1548 1.0
F F34 2 0.2745 0.3386 0.0633 1.0
F F35 2 0.3915 0.4355 0.9513 1.0
F F36 2 0.4767 0.7733 0.9667 1.0
]
|
[0.268,0.268,0.246,0.26,0.26,0.282,0.282,0.255,0.255,0.304,0.304,0.282,0.267,0.242,0.242,0.267,0.547,0.547,0.354,0.354,1.0,0.995,0.965,0.682,0.673,0.536,0.529,0.524,0.511,0.447,0.446,0.433,0.391,0.389,0.388,0.388,0.383,0.379,0.376,0.371]
|
COD
|
2206372
|
C13H11BrO3S
|
data_[H44C52S4Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.9422]
_cell_length_b [28.3304]
_cell_length_c [7.9071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H11C13SBrO3]
_chemical_formula_sum '[H44 C52 S4 Br4 O12]'
_cell_volume [1331.1200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0001 0.4764 0.3715 1.0
H H1 4 0.0153 0.9109 0.5468 1.0
H H2 4 0.0213 0.8180 0.1985 1.0
H H3 4 0.0238 0.3576 0.3230 1.0
H H4 4 0.0425 0.7649 0.1444 1.0
H H5 4 0.0440 0.2068 0.0430 1.0
H H6 4 0.0641 0.4445 0.8161 1.0
H H7 4 0.0851 0.9904 0.5937 1.0
H H8 4 0.1548 0.7773 0.7887 1.0
H H9 4 0.1763 0.6599 0.0658 1.0
H H10 4 0.2264 0.8014 0.0887 1.0
C C11 4 0.0185 0.7933 0.7952 1.0
C C12 4 0.0458 0.0190 0.0386 1.0
C C13 4 0.0619 0.1928 0.4525 1.0
C C14 4 0.0666 0.5460 0.3712 1.0
C C15 4 0.0688 0.7969 0.1102 1.0
C C16 4 0.0850 0.0663 0.0085 1.0
C C17 4 0.0995 0.1972 0.1475 1.0
C C18 4 0.1047 0.4991 0.4043 1.0
C C19 4 0.1118 0.6586 0.8163 1.0
C C20 4 0.1969 0.6730 0.6595 1.0
C C21 4 0.1999 0.9858 0.9871 1.0
C C22 4 0.2251 0.5790 0.4208 1.0
C C23 4 0.2327 0.6690 0.9610 1.0
S S24 4 0.0414 0.6615 0.4764 1.0
Br Br25 4 0.1329 0.9208 0.0120 1.0
O O26 4 0.0332 0.7023 0.3729 1.0
O O27 4 0.1598 0.3628 0.0210 1.0
O O28 4 0.1980 0.6261 0.3713 1.0
]
|
[0.35,0.539,0.649,0.336,0.219,0.259,0.884,0.309,0.978,0.511,0.981,0.743,0.332,0.658,0.357,0.393,0.892,0.209,0.378,0.434,1.0,0.775,0.762,0.725,0.717,0.653,0.642,0.573,0.548,0.545,0.52,0.519,0.452,0.451,0.431,0.404,0.395,0.388,0.377,0.376]
|
COD
|
2223574
|
C4H4Na2O6
|
data_[Na16H32C32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.0049]
_cell_length_b [13.0821]
_cell_length_c [10.1160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaH2C2O3]
_chemical_formula_sum '[Na16 H32 C32 O48]'
_cell_volume [1324.0337]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0332 0.1269 0.4743 1.0
Na Na1 8 0.0396 0.6273 0.4481 1.0
H H2 8 0.0000 0.1980 0.7378 1.0
H H3 8 0.2069 0.6859 0.7090 1.0
H H4 8 0.2106 0.0306 0.8100 1.0
H H5 8 0.2286 0.5224 0.0042 1.0
C C6 8 0.1040 0.0031 0.2248 1.0
C C7 8 0.1858 0.6694 0.8032 1.0
C C8 8 0.1948 0.5531 0.8238 1.0
C C9 8 0.2146 0.2247 0.8938 1.0
O O10 8 0.0114 0.0579 0.2666 1.0
O O11 8 0.0536 0.7039 0.8332 1.0
O O12 8 0.0926 0.1977 0.8848 1.0
O O13 8 0.1297 0.5102 0.6031 1.0
O O14 8 0.1556 0.5294 0.9560 1.0
O O15 8 0.2450 0.7064 0.4685 1.0
]
|
[0.528,0.415,0.22,0.362,0.555,0.66,0.563,0.319,0.231,0.539,0.503,0.532,0.471,0.999,0.46,0.891,0.57,0.424,0.626,0.61,1.0,0.925,0.919,0.851,0.818,0.54,0.534,0.514,0.512,0.505,0.494,0.493,0.443,0.409,0.386,0.385,0.384,0.379,0.377,0.373]
|
COD
|
2016393
|
GaLiMo2O8
|
data_[Li2Ga2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7232]
_cell_length_b [7.0982]
_cell_length_c [7.2580]
_cell_angle_alpha [90.9150]
_cell_angle_beta [110.6480]
_cell_angle_gamma [105.2530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiGa(MoO4)2]
_chemical_formula_sum '[Li2 Ga2 Mo4 O16]'
_cell_volume [310.4273]
_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
[
Li Li0 2 0.2290 0.5520 0.7321 1.0
Ga Ga1 2 0.4027 0.0993 0.3200 1.0
Mo Mo2 2 0.1785 0.0351 0.7820 1.0
Mo Mo3 2 0.3306 0.5752 0.2914 1.0
O O4 2 0.0929 0.4831 0.3369 1.0
O O5 2 0.1128 0.0500 0.3484 1.0
O O6 2 0.2390 0.0413 0.0394 1.0
O O7 2 0.2492 0.5715 0.0399 1.0
O O8 2 0.2837 0.2742 0.7386 1.0
O O9 2 0.3125 0.8679 0.7262 1.0
O O10 2 0.4190 0.8422 0.3865 1.0
O O11 2 0.4794 0.3815 0.3496 1.0
]
|
[0.572,0.294,0.306,0.291,0.654,0.645,0.39,0.625,0.659,0.66,0.798,0.658,0.479,0.754,0.564,0.397,0.561,0.789,0.29,0.747,1.0,0.749,0.736,0.528,0.506,0.469,0.431,0.425,0.422,0.421,0.412,0.407,0.398,0.396,0.385,0.379,0.377,0.373,0.372,0.356]
|
COD
|
2011425
|
C26H40Cl6N12Si2
|
data_[Si4H80C52N24Cl12]
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 [13.8976]
_cell_length_b [7.5553]
_cell_length_c [20.6911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7522]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH20C13(N2Cl)3]
_chemical_formula_sum '[Si4 H80 C52 N24 Cl12]'
_cell_volume [1806.3853]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.3408 0.1194 0.9999 1.0
H H1 4 0.0320 0.5485 0.9461 1.0
H H2 4 0.0584 0.6061 0.7382 1.0
H H3 4 0.0812 0.0288 0.9374 1.0
H H4 4 0.1019 0.7368 0.5416 1.0
H H5 4 0.1063 0.5421 0.2176 1.0
H H6 4 0.1274 0.6217 0.6145 1.0
H H7 4 0.1546 0.6706 0.1243 1.0
H H8 4 0.1583 0.5237 0.8198 1.0
H H9 4 0.1854 0.5768 0.7566 1.0
H H10 4 0.1904 0.1973 0.8151 1.0
H H11 4 0.2367 0.0000 0.4924 1.0
H H12 4 0.2648 0.7406 0.9286 1.0
H H13 4 0.2944 0.2139 0.1277 1.0
H H14 4 0.3370 0.1399 0.7480 1.0
H H15 4 0.4064 0.5416 0.2646 1.0
H H16 4 0.4102 0.5099 0.7629 1.0
H H17 4 0.4405 0.6353 0.8830 1.0
H H18 4 0.4549 0.5539 0.4223 1.0
H H19 4 0.4731 0.1329 0.8125 1.0
H H20 4 0.4744 0.6244 0.5400 1.0
C C21 4 0.0676 0.0619 0.4500 1.0
C C22 4 0.0951 0.1526 0.9451 1.0
C C23 4 0.1018 0.7374 0.5889 1.0
C C24 4 0.1413 0.6086 0.7789 1.0
C C25 4 0.1487 0.5561 0.2724 1.0
C C26 4 0.1793 0.0893 0.4750 1.0
C C27 4 0.1950 0.0743 0.8260 1.0
C C28 4 0.2357 0.6741 0.3881 1.0
C C29 4 0.3646 0.2332 0.6399 1.0
C C30 4 0.4106 0.0874 0.7619 1.0
C C31 4 0.4735 0.5812 0.8000 1.0
C C32 4 0.4814 0.0004 0.0285 1.0
C C33 4 0.4903 0.6506 0.8655 1.0
N N34 4 0.0157 0.2262 0.4314 1.0
N N35 4 0.1744 0.7128 0.3124 1.0
N N36 4 0.1965 0.2308 0.9711 1.0
N N37 4 0.2504 0.5002 0.3995 1.0
N N38 4 0.4082 0.2478 0.5969 1.0
N N39 4 0.4335 0.1339 0.7028 1.0
Cl Cl40 4 0.1170 0.2101 0.1447 1.0
Cl Cl41 4 0.2968 0.6013 0.5548 1.0
Cl Cl42 4 0.3722 0.1479 0.4473 1.0
]
|
[0.4,0.434,0.25,0.364,0.282,0.444,0.602,0.114,0.35,0.914,0.194,0.408,0.699,0.592,0.618,0.675,0.288,0.684,0.588,0.699,1.0,0.931,0.732,0.366,0.334,0.323,0.314,0.313,0.27,0.258,0.255,0.238,0.232,0.228,0.228,0.223,0.213,0.203,0.203,0.189]
|
COD
|
2016822
|
C56H48Cd3N8O12
|
data_[Cd3H48C56N8O12]
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 [8.3210]
_cell_length_b [10.9770]
_cell_length_c [15.3650]
_cell_angle_alpha [71.6200]
_cell_angle_beta [75.1600]
_cell_angle_gamma [71.8900]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cd3H48C56(N2O3)4]
_chemical_formula_sum '[Cd3 H48 C56 N8 O12]'
_cell_volume [1246.2620]
_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 2 0.0801 0.4381 0.2778 1.0
Cd Cd1 1 0.0000 0.5000 0.5000 1.0
H H2 2 0.0244 0.0390 0.2803 1.0
H H3 2 0.0308 0.0705 0.8106 1.0
H H4 2 0.0413 0.2185 0.8803 1.0
H H5 2 0.1290 0.9802 0.4221 1.0
H H6 2 0.1345 0.8860 0.5226 1.0
H H7 2 0.1673 0.0532 0.5758 1.0
H H8 2 0.2549 0.3237 0.9005 1.0
H H9 2 0.2859 0.0859 0.2524 1.0
H H10 2 0.2870 0.6516 0.6224 1.0
H H11 2 0.2901 0.1759 0.6440 1.0
H H12 2 0.3135 0.0295 0.4907 1.0
H H13 2 0.3184 0.6421 0.4464 1.0
H H14 2 0.3219 0.7538 0.2895 1.0
H H15 2 0.3667 0.4514 0.0876 1.0
H H16 2 0.3812 0.1841 0.7185 1.0
H H17 2 0.4237 0.8182 0.4179 1.0
H H18 2 0.4385 0.4056 0.9443 1.0
H H19 2 0.4402 0.7974 0.7853 1.0
H H20 2 0.4490 0.9028 0.0458 1.0
H H21 2 0.4509 0.3005 0.5256 1.0
H H22 2 0.4825 0.7442 0.6464 1.0
H H23 2 0.4971 0.6547 0.2648 1.0
H H24 2 0.4993 0.5512 0.4192 1.0
H H25 2 0.4999 0.9804 0.8663 1.0
C C26 2 0.0385 0.7394 0.9955 1.0
C C27 2 0.0451 0.3468 0.1072 1.0
C C28 2 0.0764 0.9466 0.1783 1.0
C C29 2 0.0806 0.3174 0.0210 1.0
C C30 2 0.0970 0.9774 0.4879 1.0
C C31 2 0.1081 0.6784 0.8243 1.0
C C32 2 0.1094 0.0129 0.2324 1.0
C C33 2 0.1360 0.2078 0.4588 1.0
C C34 2 0.1706 0.8400 0.0466 1.0
C C35 2 0.1795 0.7684 0.9314 1.0
C C36 2 0.1907 0.0621 0.5092 1.0
C C37 2 0.1982 0.3511 0.6785 1.0
C C38 2 0.2030 0.9056 0.1075 1.0
C C39 2 0.2206 0.7361 0.8440 1.0
C C40 2 0.2297 0.3412 0.9586 1.0
C C41 2 0.2657 0.0404 0.2161 1.0
C C42 2 0.2702 0.6725 0.6787 1.0
C C43 2 0.2934 0.4172 0.0708 1.0
C C44 2 0.2947 0.5726 0.2984 1.0
C C45 2 0.3378 0.3904 0.9841 1.0
C C46 2 0.3385 0.2332 0.6609 1.0
C C47 2 0.3625 0.9317 0.0922 1.0
C C48 2 0.3630 0.7600 0.7749 1.0
C C49 2 0.3885 0.7286 0.6925 1.0
C C50 2 0.3889 0.6631 0.3081 1.0
C C51 2 0.3940 0.0005 0.1454 1.0
C C52 2 0.4257 0.6399 0.4025 1.0
C C53 2 0.4901 0.2642 0.5850 1.0
N N54 2 0.0334 0.7857 0.0691 1.0
N N55 2 0.1345 0.6477 0.7429 1.0
N N56 2 0.1523 0.3968 0.1311 1.0
N N57 2 0.2618 0.8318 0.9636 1.0
O O58 2 0.0577 0.2854 0.5092 1.0
O O59 2 0.1143 0.3481 0.7587 1.0
O O60 2 0.1656 0.4546 0.6123 1.0
O O61 2 0.1721 0.2371 0.3721 1.0
O O62 2 0.2067 0.5132 0.3693 1.0
O O63 2 0.3030 0.5584 0.2203 1.0
]
|
[0.275,0.564,0.367,0.204,0.494,0.462,0.448,0.49,0.45,0.279,0.248,0.523,0.481,0.414,0.41,0.42,0.324,0.66,0.419,0.481,1.0,0.219,0.201,0.159,0.155,0.144,0.139,0.136,0.135,0.133,0.132,0.131,0.127,0.123,0.122,0.121,0.121,0.118,0.116,0.116]
|
COD
|
2242159
|
C10H12N4O
|
data_[H24C20N8O2]
loop_
_atom_type_symbol
_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 [7.3885]
_cell_length_b [8.0720]
_cell_length_c [9.2976]
_cell_angle_alpha [69.0390]
_cell_angle_beta [89.4980]
_cell_angle_gamma [75.9150]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C10N4O]
_chemical_formula_sum '[H24 C20 N8 O2]'
_cell_volume [500.3658]
_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 0.0899 0.1362 0.1599 1.0
H H1 2 0.1015 0.3304 0.0639 1.0
H H2 2 0.1134 0.6348 0.2244 1.0
H H3 2 0.1650 0.9493 0.7523 1.0
H H4 2 0.1651 0.3218 0.3691 1.0
H H5 2 0.2582 0.9110 0.0102 1.0
H H6 2 0.2949 0.1967 0.6254 1.0
H H7 2 0.3739 0.3792 0.7487 1.0
H H8 2 0.4164 0.9680 0.8981 1.0
H H9 2 0.4437 0.7589 0.0110 1.0
H H10 2 0.4826 0.6453 0.7871 1.0
H H11 2 0.4881 0.8533 0.6944 1.0
C C12 2 0.1513 0.6875 0.8967 1.0
C C13 2 0.1660 0.5841 0.3286 1.0
C C14 2 0.1969 0.4002 0.4148 1.0
C C15 2 0.2157 0.6941 0.4014 1.0
C C16 2 0.2559 0.8338 0.8201 1.0
C C17 2 0.2749 0.3249 0.5702 1.0
C C18 2 0.2915 0.6176 0.5552 1.0
C C19 2 0.3228 0.4302 0.6441 1.0
C C20 2 0.3522 0.8713 0.9462 1.0
C C21 2 0.4051 0.7691 0.7236 1.0
N N22 2 0.0344 0.2529 0.1098 1.0
N N23 2 0.2070 0.8785 0.3460 1.0
N N24 2 0.2730 0.9174 0.4570 1.0
N N25 2 0.3245 0.7623 0.5839 1.0
O O26 2 0.2385 0.5256 0.9650 1.0
]
|
[0.291,0.277,0.345,0.217,0.218,0.367,0.598,0.166,0.63,0.468,0.267,0.555,0.456,0.335,0.379,0.258,0.463,0.352,0.114,0.228,1.0,0.943,0.567,0.534,0.455,0.395,0.342,0.27,0.251,0.235,0.221,0.184,0.183,0.182,0.176,0.15,0.15,0.149,0.14,0.14]
|
COD
|
2014170
|
C16H27LaO9
|
data_[La2H54C32O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [8.5820]
_cell_length_b [9.0790]
_cell_length_c [13.0920]
_cell_angle_alpha [100.5900]
_cell_angle_beta [103.6600]
_cell_angle_gamma [97.8300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaH27C16O9]
_chemical_formula_sum '[La2 H54 C32 O18]'
_cell_volume [956.9532]
_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
[
La La0 2 0.2507 0.0197 0.9975 1.0
H H1 2 0.0066 0.1501 0.6675 1.0
H H2 2 0.0109 0.5990 0.2494 1.0
H H3 2 0.0469 0.3672 0.3808 1.0
H H4 2 0.0837 0.2083 0.3997 1.0
H H5 2 0.1407 0.9563 0.5268 1.0
H H6 2 0.1441 0.9128 0.2942 1.0
H H7 2 0.1502 0.6695 0.2045 1.0
H H8 2 0.1591 0.6490 0.9708 1.0
H H9 2 0.1593 0.7130 0.4366 1.0
H H10 2 0.1726 0.4817 0.5866 1.0
H H11 2 0.2015 0.3638 0.2573 1.0
H H12 2 0.2061 0.3202 0.6006 1.0
H H13 2 0.2544 0.2125 0.2809 1.0
H H14 2 0.2770 0.4420 0.0310 1.0
H H15 2 0.2778 0.0527 0.7281 1.0
H H16 2 0.2937 0.0272 0.4943 1.0
H H17 2 0.3015 0.5864 0.7898 1.0
H H18 2 0.3068 0.8205 0.6320 1.0
H H19 2 0.3094 0.7862 0.4023 1.0
H H20 2 0.3229 0.4781 0.4584 1.0
H H21 2 0.3306 0.7273 0.0476 1.0
H H22 2 0.3359 0.4242 0.8018 1.0
H H23 2 0.3632 0.3194 0.4743 1.0
H H24 2 0.4212 0.1390 0.6937 1.0
H H25 2 0.4520 0.5856 0.6605 1.0
H H26 2 0.4590 0.9005 0.6029 1.0
H H27 2 0.4875 0.4241 0.6728 1.0
C C28 2 0.0241 0.1770 0.1830 1.0
C C29 2 0.0510 0.6869 0.2241 1.0
C C30 2 0.0751 0.3035 0.8763 1.0
C C31 2 0.0932 0.8264 0.3164 1.0
C C32 2 0.1285 0.3028 0.3838 1.0
C C33 2 0.1649 0.2680 0.2748 1.0
C C34 2 0.2074 0.8036 0.4175 1.0
C C35 2 0.2431 0.9372 0.5128 1.0
C C36 2 0.2519 0.4152 0.5858 1.0
C C37 2 0.2805 0.3825 0.4738 1.0
C C38 2 0.3542 0.9135 0.6155 1.0
C C39 2 0.3803 0.5197 0.7871 1.0
C C40 2 0.3813 0.0446 0.7119 1.0
C C41 2 0.4075 0.4897 0.6747 1.0
C C42 2 0.4627 0.4077 0.1280 1.0
C C43 2 0.4991 0.9750 0.1899 1.0
O O44 2 0.0536 0.1213 0.0930 1.0
O O45 2 0.1172 0.8422 0.8080 1.0
O O46 2 0.1216 0.4245 0.9499 1.0
O O47 2 0.1292 0.1851 0.8820 1.0
O O48 2 0.2296 0.7390 0.0102 1.0
O O49 2 0.3635 0.0050 0.1955 1.0
O O50 2 0.3641 0.4963 0.1031 1.0
O O51 2 0.4327 0.2707 0.0889 1.0
O O52 2 0.4648 0.0429 0.9003 1.0
]
|
[0.251,0.291,0.431,0.438,0.512,0.273,0.455,0.474,0.346,0.478,0.489,0.411,0.501,0.473,0.234,0.525,0.471,0.453,0.542,0.559,1.0,0.398,0.379,0.368,0.296,0.295,0.254,0.237,0.228,0.207,0.198,0.191,0.187,0.186,0.185,0.18,0.174,0.168,0.163,0.161]
|
COD
|
2236722
|
C30H27F2N3O2
|
data_[H216C240N24O16F16]
loop_
_atom_type_symbol
_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 [Cc]
_cell_length_a [27.1839]
_cell_length_b [10.2809]
_cell_length_c [18.7045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H27C30N3(OF)2]
_chemical_formula_sum '[H216 C240 N24 O16 F16]'
_cell_volume [4973.8409]
_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 0.0082 0.2901 0.9642 1.0
H H1 4 0.0126 0.1609 0.8036 1.0
H H2 4 0.0327 0.2385 0.0910 1.0
H H3 4 0.0370 0.1575 0.6310 1.0
H H4 4 0.0457 0.3310 0.7555 1.0
H H5 4 0.0635 0.1195 0.2542 1.0
H H6 4 0.0675 0.1165 0.5105 1.0
H H7 4 0.0841 0.1602 0.9940 1.0
H H8 4 0.0865 0.2414 0.7343 1.0
H H9 4 0.0882 0.2895 0.3439 1.0
H H10 4 0.0948 0.4281 0.4646 1.0
H H11 4 0.1057 0.0253 0.2418 1.0
H H12 4 0.1208 0.4507 0.8474 1.0
H H13 4 0.1315 0.2757 0.2492 1.0
H H14 4 0.1327 0.1503 0.1196 1.0
H H15 4 0.1375 0.1691 0.6323 1.0
H H16 4 0.1384 0.4107 0.0458 1.0
H H17 4 0.1399 0.2768 0.4103 1.0
H H18 4 0.1582 0.3710 0.9135 1.0
H H19 4 0.1619 0.3571 0.8319 1.0
H H20 4 0.1760 0.1735 0.2607 1.0
H H21 4 0.1813 0.2866 0.3188 1.0
H H22 4 0.1837 0.3295 0.7119 1.0
H H23 4 0.2200 0.1179 0.1538 1.0
H H24 4 0.2403 0.1678 0.6231 1.0
H H25 4 0.2451 0.0840 0.9131 1.0
H H26 4 0.2532 0.1127 0.7686 1.0
H H27 4 0.2533 0.4308 0.5741 1.0
H H28 4 0.2623 0.0950 0.0638 1.0
H H29 4 0.2695 0.2729 0.3382 1.0
H H30 4 0.2850 0.1884 0.5357 1.0
H H31 4 0.2911 0.3599 0.9198 1.0
H H32 4 0.2959 0.1841 0.4076 1.0
H H33 4 0.3025 0.2817 0.2355 1.0
H H34 4 0.3083 0.4443 0.1688 1.0
H H35 4 0.3201 0.3194 0.3992 1.0
H H36 4 0.3465 0.2351 0.0132 1.0
H H37 4 0.3501 0.3519 0.2913 1.0
H H38 4 0.3614 0.3269 0.8399 1.0
H H39 4 0.3724 0.1573 0.5702 1.0
H H40 4 0.3803 0.1090 0.4259 1.0
H H41 4 0.3924 0.1970 0.1402 1.0
H H42 4 0.3999 0.3253 0.7924 1.0
H H43 4 0.4008 0.3947 0.6369 1.0
H H44 4 0.4050 0.2257 0.3947 1.0
H H45 4 0.4189 0.1126 0.6941 1.0
H H46 4 0.4193 0.3671 0.8770 1.0
H H47 4 0.4506 0.1273 0.0073 1.0
H H48 4 0.4536 0.4874 0.7461 1.0
H H49 4 0.4705 0.1536 0.8239 1.0
H H50 4 0.4775 0.0782 0.1339 1.0
H H51 4 0.4832 0.4326 0.0207 1.0
H H52 4 0.4869 0.1868 0.9105 1.0
H H53 4 0.4895 0.0459 0.3691 1.0
C C54 4 0.0018 0.0801 0.7012 1.0
C C55 4 0.0019 0.3490 0.9981 1.0
C C56 4 0.0079 0.4056 0.1223 1.0
C C57 4 0.0097 0.1043 0.6328 1.0
C C58 4 0.0169 0.3177 0.0739 1.0
C C59 4 0.0356 0.1353 0.7748 1.0
C C60 4 0.0558 0.0302 0.3829 1.0
C C61 4 0.0673 0.2543 0.7697 1.0
C C62 4 0.0763 0.0399 0.8253 1.0
C C63 4 0.0846 0.1491 0.4193 1.0
C C64 4 0.0858 0.1737 0.4899 1.0
C C65 4 0.0930 0.0656 0.2796 1.0
C C66 4 0.1121 0.2279 0.3756 1.0
C C67 4 0.1126 0.2796 0.5389 1.0
C C68 4 0.1126 0.4074 0.5143 1.0
C C69 4 0.1195 0.1445 0.0077 1.0
C C70 4 0.1230 0.1334 0.8690 1.0
C C71 4 0.1385 0.2529 0.6141 1.0
C C72 4 0.1388 0.3696 0.8611 1.0
C C73 4 0.1388 0.4961 0.0625 1.0
C C74 4 0.1438 0.1251 0.9536 1.0
C C75 4 0.1488 0.1400 0.0826 1.0
C C76 4 0.1576 0.2274 0.2858 1.0
C C77 4 0.1650 0.4720 0.6346 1.0
C C78 4 0.1656 0.3486 0.6621 1.0
C C79 4 0.1739 0.1100 0.8475 1.0
C C80 4 0.1969 0.1063 0.9754 1.0
C C81 4 0.2012 0.1208 0.1031 1.0
C C82 4 0.2266 0.1054 0.0499 1.0
C C83 4 0.2683 0.4744 0.9900 1.0
C C84 4 0.2722 0.4985 0.5624 1.0
C C85 4 0.2758 0.1550 0.6370 1.0
C C86 4 0.2948 0.3763 0.9701 1.0
C C87 4 0.3019 0.2453 0.3725 1.0
C C88 4 0.3029 0.1676 0.5853 1.0
C C89 4 0.3037 0.1227 0.7095 1.0
C C90 4 0.3049 0.4260 0.1188 1.0
C C91 4 0.3237 0.0802 0.8352 1.0
C C92 4 0.3276 0.3014 0.0261 1.0
C C93 4 0.3326 0.3235 0.1016 1.0
C C94 4 0.3367 0.2680 0.2705 1.0
C C95 4 0.3553 0.1499 0.6061 1.0
C C96 4 0.3570 0.1056 0.7322 1.0
C C97 4 0.3680 0.2394 0.1573 1.0
C C98 4 0.3713 0.2129 0.2286 1.0
C C99 4 0.3759 0.0769 0.8161 1.0
C C100 4 0.3831 0.1212 0.6799 1.0
C C101 4 0.3837 0.1486 0.3806 1.0
C C102 4 0.3964 0.3102 0.8412 1.0
C C103 4 0.4088 0.0528 0.3400 1.0
C C104 4 0.4137 0.1241 0.2696 1.0
C C105 4 0.4283 0.4478 0.6358 1.0
C C106 4 0.4381 0.4733 0.5699 1.0
C C107 4 0.4603 0.4971 0.2009 1.0
C C108 4 0.4626 0.1388 0.8704 1.0
C C109 4 0.4637 0.0044 0.3886 1.0
C C110 4 0.4680 0.0497 0.0238 1.0
C C111 4 0.4776 0.4494 0.0664 1.0
C C112 4 0.4778 0.0347 0.4718 1.0
C C113 4 0.4836 0.0204 0.0993 1.0
N N114 4 0.1016 0.2637 0.8466 1.0
N N115 4 0.1335 0.1458 0.3293 1.0
N N116 4 0.2135 0.0968 0.9116 1.0
N N117 4 0.2852 0.1066 0.7712 1.0
N N118 4 0.3329 0.1840 0.3305 1.0
N N119 4 0.4095 0.1761 0.8630 1.0
O O120 4 0.0187 0.0092 0.8990 1.0
O O121 4 0.1786 0.1149 0.7843 1.0
O O122 4 0.3186 0.0736 0.8974 1.0
O O123 4 0.4514 0.1090 0.2493 1.0
F F124 4 0.0230 0.3769 0.1969 1.0
F F125 4 0.1921 0.4346 0.1819 1.0
F F126 4 0.2362 0.4510 0.4350 1.0
F F127 4 0.4066 0.4207 0.5053 1.0
]
|
[0.515,0.5,0.64,0.308,0.734,0.206,0.284,0.472,0.659,0.643,0.446,0.306,0.318,0.886,0.222,0.453,0.679,0.6,0.392,0.159,1.0,0.873,0.858,0.814,0.814,0.527,0.494,0.477,0.461,0.455,0.43,0.43,0.405,0.401,0.385,0.377,0.361,0.36,0.34,0.307]
|
COD
|
1562346
|
C20H36N2O2
|
data_[H72C40N4O4]
loop_
_atom_type_symbol
_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 [8.2294]
_cell_length_b [8.4573]
_cell_length_c [15.7500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H18C10NO]
_chemical_formula_sum '[H72 C40 N4 O4]'
_cell_volume [972.8347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0512 0.5920 0.7782 1.0
H H1 4 0.0550 0.0150 0.8240 1.0
H H2 4 0.0812 0.1360 0.9752 1.0
H H3 4 0.0872 0.1790 0.0742 1.0
H H4 4 0.1076 0.5390 0.2426 1.0
H H5 4 0.1316 0.6130 0.0016 1.0
H H6 4 0.1433 0.6580 0.1023 1.0
H H7 4 0.1647 0.1980 0.5227 1.0
H H8 4 0.1807 0.2280 0.3267 1.0
H H9 4 0.2203 0.2210 0.7423 1.0
H H10 4 0.2502 0.6332 0.4931 1.0
H H11 4 0.2619 0.5896 0.5947 1.0
H H12 4 0.3758 0.5005 0.7617 1.0
H H13 4 0.3969 0.0849 0.9306 1.0
H H14 4 0.4091 0.0271 0.6861 1.0
H H15 4 0.4389 0.0338 0.8443 1.0
H H16 4 0.4433 0.7440 0.4375 1.0
H H17 4 0.4543 0.7430 0.7373 1.0
C C18 4 0.0691 0.2269 0.0118 1.0
C C19 4 0.0698 0.0524 0.7698 1.0
C C20 4 0.1211 0.7009 0.0395 1.0
C C21 4 0.2137 0.1824 0.7987 1.0
C C22 4 0.2700 0.6793 0.5554 1.0
C C23 4 0.4020 0.1245 0.8703 1.0
C C24 4 0.4670 0.6510 0.9632 1.0
C C25 4 0.4768 0.5630 0.8125 1.0
C C26 4 0.4797 0.6231 0.0532 1.0
C C27 4 0.4870 0.5298 0.9090 1.0
N N28 4 0.4558 0.7475 0.6076 1.0
O O29 4 0.4484 0.7271 0.7913 1.0
]
|
[0.251,0.271,0.135,0.41,0.233,0.402,0.244,0.273,0.405,0.213,0.274,0.183,0.511,0.465,0.185,0.311,0.883,0.529,0.303,0.295,1.0,0.761,0.665,0.386,0.291,0.289,0.256,0.248,0.201,0.194,0.192,0.166,0.134,0.129,0.122,0.119,0.11,0.108,0.107,0.104]
|
COD
|
4120976
|
C20H19NO6
|
data_[H152C160N8O48]
loop_
_atom_type_symbol
_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 [18.6748]
_cell_length_b [7.0415]
_cell_length_c [26.4106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H19C20NO6]
_chemical_formula_sum '[H152 C160 N8 O48]'
_cell_volume [3449.7545]
_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 0.0429 0.0880 0.2538 1.0
H H1 4 0.0592 0.6950 0.4040 1.0
H H2 4 0.0640 0.5670 0.6783 1.0
H H3 4 0.0654 0.2370 0.5956 1.0
H H4 4 0.0715 0.5560 0.8320 1.0
H H5 4 0.0925 0.7080 0.5592 1.0
H H6 4 0.1232 0.6340 0.3400 1.0
H H7 4 0.1362 0.6710 0.4785 1.0
H H8 4 0.2504 0.6950 0.7929 1.0
H H9 4 0.2538 0.5330 0.5216 1.0
H H10 4 0.2559 0.7090 0.0876 1.0
H H11 4 0.2632 0.6240 0.9959 1.0
H H12 4 0.2854 0.6990 0.3448 1.0
H H13 4 0.2963 0.1130 0.2688 1.0
H H14 4 0.3162 0.6790 0.7161 1.0
H H15 4 0.3223 0.1040 0.0203 1.0
H H16 4 0.3231 0.6330 0.4556 1.0
H H17 4 0.3275 0.6880 0.1280 1.0
H H18 4 0.3277 0.5560 0.2721 1.0
H H19 4 0.3284 0.0490 0.5642 1.0
H H20 4 0.3361 0.5370 0.9786 1.0
H H21 4 0.3637 0.2180 0.3015 1.0
H H22 4 0.3886 0.6530 0.8967 1.0
H H23 4 0.3957 0.7320 0.2183 1.0
H H24 4 0.4041 0.0650 0.2290 1.0
H H25 4 0.4119 0.5550 0.3461 1.0
H H26 4 0.4200 0.0520 0.3814 1.0
H H27 4 0.4300 0.0660 0.0830 1.0
H H28 4 0.4333 0.5960 0.6261 1.0
H H29 4 0.4364 0.5210 0.4922 1.0
H H30 4 0.4430 0.5590 0.1004 1.0
H H31 4 0.4439 0.7410 0.4756 1.0
H H32 4 0.4457 0.0000 0.5428 1.0
H H33 4 0.4540 0.5690 0.2979 1.0
H H34 4 0.4872 0.0730 0.3035 1.0
H H35 4 0.4979 0.6980 0.8578 1.0
H H36 4 0.4981 0.1940 0.9400 1.0
H H37 4 0.4992 0.6140 0.7711 1.0
C C38 4 0.0114 0.2418 0.4724 1.0
C C39 4 0.0327 0.2469 0.5643 1.0
C C40 4 0.0402 0.7143 0.4356 1.0
C C41 4 0.0535 0.2133 0.4284 1.0
C C42 4 0.0573 0.2238 0.5174 1.0
C C43 4 0.0612 0.7190 0.5278 1.0
C C44 4 0.0631 0.5374 0.7557 1.0
C C45 4 0.0767 0.6268 0.7108 1.0
C C46 4 0.0800 0.6232 0.8027 1.0
C C47 4 0.0861 0.6983 0.4805 1.0
C C48 4 0.1072 0.6945 0.2153 1.0
C C49 4 0.1107 0.6967 0.3070 1.0
C C50 4 0.1236 0.6075 0.2626 1.0
C C51 4 0.1270 0.5637 0.1752 1.0
C C52 4 0.1314 0.1819 0.5054 1.0
C C53 4 0.1549 0.0837 0.7557 1.0
C C54 4 0.2147 0.2211 0.9084 1.0
C C55 4 0.2368 0.2495 0.1610 1.0
C C56 4 0.2429 0.0813 0.1243 1.0
C C57 4 0.2818 0.2165 0.3839 1.0
C C58 4 0.2960 0.7228 0.8151 1.0
C C59 4 0.3074 0.5276 0.5267 1.0
C C60 4 0.3102 0.7177 0.0933 1.0
C C61 4 0.3162 0.6309 0.0019 1.0
C C62 4 0.3296 0.5355 0.8339 1.0
C C63 4 0.3345 0.5826 0.5813 1.0
C C64 4 0.3397 0.6670 0.4908 1.0
C C65 4 0.3423 0.0908 0.2892 1.0
C C66 4 0.3429 0.5792 0.0573 1.0
C C67 4 0.3483 0.6733 0.2837 1.0
C C68 4 0.3619 0.7027 0.7385 1.0
C C69 4 0.3947 0.5132 0.7576 1.0
C C70 4 0.3992 0.5718 0.8682 1.0
C C71 4 0.4164 0.5674 0.5901 1.0
C C72 4 0.4192 0.6366 0.3172 1.0
C C73 4 0.4221 0.6532 0.4991 1.0
C C74 4 0.4252 0.5922 0.0655 1.0
C C75 4 0.4490 0.7057 0.5544 1.0
C C76 4 0.4516 0.6741 0.8365 1.0
C C77 4 0.4655 0.5495 0.7913 1.0
N N78 4 0.1227 0.1741 0.4520 1.0
N N79 4 0.1515 0.0987 0.7028 1.0
O O80 4 0.0367 0.2209 0.3832 1.0
O O81 4 0.1250 0.5787 0.1299 1.0
O O82 4 0.1689 0.2390 0.1772 1.0
O O83 4 0.1779 0.2013 0.7860 1.0
O O84 4 0.1788 0.1227 0.4245 1.0
O O85 4 0.1872 0.1593 0.5319 1.0
O O86 4 0.1913 0.5064 0.6066 1.0
O O87 4 0.1979 0.0617 0.9145 1.0
O O88 4 0.2734 0.0472 0.3633 1.0
O O89 4 0.2799 0.1322 0.6735 1.0
O O90 4 0.3113 0.0615 0.1174 1.0
O O91 4 0.3323 0.1782 0.8861 1.0
]
|
[0.32,0.32,0.32,0.32,0.429,0.429,0.429,0.429,0.429,0.429,0.429,0.429,0.153,0.165,0.165,0.165,0.165,0.153,0.153,0.286,1.0,0.988,0.979,0.975,0.357,0.356,0.356,0.354,0.354,0.35,0.346,0.345,0.299,0.299,0.298,0.297,0.296,0.295,0.294,0.277]
|
COD
|
2206134
|
C29H25NO2S2
|
data_[H100C116S8N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8372]
_cell_length_b [17.2384]
_cell_length_c [16.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H25C29S2NO2]
_chemical_formula_sum '[H100 C116 S8 N4 O8]'
_cell_volume [2376.6468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0164 0.0670 0.9254 1.0
H H1 4 0.0259 0.7462 0.9590 1.0
H H2 4 0.0313 0.0499 0.2032 1.0
H H3 4 0.0553 0.0946 0.5251 1.0
H H4 4 0.0709 0.7425 0.2434 1.0
H H5 4 0.0909 0.0728 0.7011 1.0
H H6 4 0.1181 0.6766 0.5996 1.0
H H7 4 0.1755 0.0338 0.5390 1.0
H H8 4 0.1854 0.2246 0.4162 1.0
H H9 4 0.1918 0.6022 0.1440 1.0
H H10 4 0.1980 0.2171 0.2085 1.0
H H11 4 0.2026 0.1227 0.5354 1.0
H H12 4 0.2174 0.5599 0.4659 1.0
H H13 4 0.2393 0.0286 0.0906 1.0
H H14 4 0.3084 0.0273 0.4775 1.0
H H15 4 0.3195 0.0935 0.4183 1.0
H H16 4 0.3262 0.6253 0.4748 1.0
H H17 4 0.3466 0.0935 0.8597 1.0
H H18 4 0.3538 0.5976 0.3230 1.0
H H19 4 0.3627 0.7472 0.8447 1.0
H H20 4 0.3685 0.5379 0.4773 1.0
H H21 4 0.3933 0.1955 0.9651 1.0
H H22 4 0.4652 0.7231 0.2620 1.0
H H23 4 0.4700 0.1811 0.8003 1.0
H H24 4 0.4981 0.5520 0.7189 1.0
C C25 4 0.0126 0.2240 0.7778 1.0
C C26 4 0.0138 0.5604 0.2658 1.0
C C27 4 0.0154 0.6622 0.7852 1.0
C C28 4 0.0208 0.0781 0.3911 1.0
C C29 4 0.0265 0.6624 0.5322 1.0
C C30 4 0.0275 0.2078 0.0513 1.0
C C31 4 0.0525 0.0974 0.9830 1.0
C C32 4 0.0860 0.0608 0.3429 1.0
C C33 4 0.1097 0.1135 0.7444 1.0
C C34 4 0.1228 0.0827 0.5082 1.0
C C35 4 0.1456 0.5915 0.1742 1.0
C C36 4 0.1615 0.1858 0.1515 1.0
C C37 4 0.1658 0.2351 0.8722 1.0
C C38 4 0.1787 0.5750 0.3303 1.0
C C39 4 0.1861 0.0742 0.0819 1.0
C C40 4 0.2408 0.1182 0.1674 1.0
C C41 4 0.2432 0.5894 0.2820 1.0
C C42 4 0.2620 0.1262 0.8386 1.0
C C43 4 0.2660 0.0450 0.4086 1.0
C C44 4 0.2820 0.5745 0.4476 1.0
C C45 4 0.2897 0.1870 0.9018 1.0
C C46 4 0.3095 0.5133 0.8641 1.0
C C47 4 0.3658 0.6307 0.8285 1.0
C C48 4 0.3708 0.0011 0.3156 1.0
C C49 4 0.3882 0.7082 0.8190 1.0
C C50 4 0.4066 0.5716 0.7920 1.0
C C51 4 0.4499 0.7254 0.7700 1.0
C C52 4 0.4698 0.5905 0.7434 1.0
C C53 4 0.4893 0.6676 0.7327 1.0
S S54 4 0.2102 0.6450 0.9057 1.0
S S55 4 0.4178 0.0933 0.2968 1.0
N N56 4 0.3066 0.5947 0.8741 1.0
O O57 4 0.1982 0.5953 0.9679 1.0
O O58 4 0.2935 0.7170 0.9464 1.0
]
|
[0.293,0.317,0.311,0.205,0.393,0.28,0.473,0.296,0.213,0.365,0.366,0.301,0.263,0.215,0.107,0.324,0.119,0.434,0.259,0.245,1.0,0.774,0.77,0.761,0.704,0.693,0.689,0.536,0.454,0.391,0.362,0.344,0.34,0.312,0.31,0.299,0.268,0.249,0.231,0.223]
|
COD
|
2206988
|
C64H32I14N16Sb6
|
data_[Sb24H128C256I56N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.1790]
_cell_length_b [13.8220]
_cell_length_c [24.1120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb3H16C32I7N8]
_chemical_formula_sum '[Sb24 H128 C256 I56 N64]'
_cell_volume [8274.5309]
_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
[
Sb Sb0 8 0.0021 0.1661 0.3502 1.0
Sb Sb1 8 0.0361 0.1312 0.5615 1.0
Sb Sb2 8 0.1418 0.1270 0.9385 1.0
H H3 8 0.0519 0.4502 0.2500 1.0
H H4 8 0.0618 0.4382 0.6816 1.0
H H5 8 0.0835 0.4836 0.3449 1.0
H H6 8 0.0933 0.2837 0.7053 1.0
H H7 8 0.1187 0.4747 0.5204 1.0
H H8 8 0.1365 0.4250 0.6135 1.0
H H9 8 0.1659 0.0055 0.7051 1.0
H H10 8 0.1695 0.2760 0.3883 1.0
H H11 8 0.1778 0.4664 0.1833 1.0
H H12 8 0.1781 0.3893 0.3192 1.0
H H13 8 0.2052 0.1356 0.1815 1.0
H H14 8 0.2057 0.3103 0.4811 1.0
H H15 8 0.2065 0.3196 0.1608 1.0
H H16 8 0.2241 0.4664 0.8396 1.0
H H17 8 0.2417 0.3037 0.6551 1.0
H H18 8 0.2468 0.2643 0.7489 1.0
C C19 8 0.0673 0.4899 0.7605 1.0
C C20 8 0.0721 0.4217 0.7192 1.0
C C21 8 0.0851 0.4698 0.8174 1.0
C C22 8 0.0919 0.3301 0.7329 1.0
C C23 8 0.1049 0.3790 0.8310 1.0
C C24 8 0.1095 0.3099 0.7893 1.0
C C25 8 0.1260 0.3337 0.8852 1.0
C C26 8 0.1323 0.2224 0.8179 1.0
C C27 8 0.1366 0.4850 0.0482 1.0
C C28 8 0.1465 0.4865 0.6034 1.0
C C29 8 0.1498 0.3414 0.9816 1.0
C C30 8 0.1542 0.3932 0.0351 1.0
C C31 8 0.1684 0.0681 0.8188 1.0
C C32 8 0.1726 0.4475 0.1458 1.0
C C33 8 0.1806 0.3307 0.0765 1.0
C C34 8 0.1839 0.0351 0.2327 1.0
C C35 8 0.1877 0.0131 0.2903 1.0
C C36 8 0.1878 0.3337 0.3977 1.0
C C37 8 0.1893 0.3604 0.1328 1.0
C C38 8 0.1915 0.2415 0.0488 1.0
C C39 8 0.1935 0.4025 0.3562 1.0
C C40 8 0.2077 0.1185 0.2192 1.0
C C41 8 0.2094 0.0297 0.3849 1.0
C C42 8 0.2102 0.3537 0.4528 1.0
C C43 8 0.2143 0.0752 0.3310 1.0
C C44 8 0.2208 0.4888 0.3676 1.0
C C45 8 0.2267 0.0867 0.0487 1.0
C C46 8 0.2331 0.0229 0.4813 1.0
C C47 8 0.2365 0.1800 0.2614 1.0
C C48 8 0.2384 0.4356 0.4656 1.0
C C49 8 0.2394 0.1569 0.3171 1.0
C C50 8 0.2432 0.4955 0.9238 1.0
I I51 8 0.0012 0.0973 0.8351 1.0
I I52 8 0.0062 0.3255 0.5576 1.0
I I53 8 0.0138 0.3546 0.1216 1.0
I I54 8 0.0729 0.1024 0.0615 1.0
I I55 8 0.0799 0.2028 0.2761 1.0
I I56 8 0.0897 0.1341 0.4395 1.0
I I57 8 0.1431 0.1667 0.6048 1.0
N N58 8 0.1289 0.3815 0.9331 1.0
N N59 8 0.1424 0.2405 0.8758 1.0
N N60 8 0.1444 0.1451 0.7925 1.0
N N61 8 0.1714 0.2494 0.9913 1.0
N N62 8 0.1814 0.0545 0.8758 1.0
N N63 8 0.2124 0.0641 0.9923 1.0
N N64 8 0.2161 0.1667 0.0747 1.0
N N65 8 0.2321 0.0708 0.4333 1.0
]
|
[0.319,0.543,0.529,0.447,0.721,0.581,0.447,0.42,0.793,0.382,0.36,0.428,0.471,0.249,0.787,0.527,0.942,0.61,0.853,0.507,1.0,0.911,0.558,0.433,0.424,0.418,0.411,0.37,0.349,0.342,0.341,0.338,0.297,0.29,0.282,0.282,0.28,0.275,0.273,0.258]
|
COD
|
2208358
|
C22H15Cl2N3O3
|
data_[H60C88N12Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1235]
_cell_length_b [9.4228]
_cell_length_c [23.3070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C22N3Cl2O3]
_chemical_formula_sum '[H60 C88 N12 Cl8 O12]'
_cell_volume [2003.4215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0262 0.2394 0.9276 1.0
H H1 4 0.0331 0.2084 0.2028 1.0
H H2 4 0.0410 0.6037 0.2543 1.0
H H3 4 0.0528 0.6533 0.4855 1.0
H H4 4 0.1493 0.1667 0.0902 1.0
H H5 4 0.2311 0.6763 0.3092 1.0
H H6 4 0.2320 0.0800 0.5540 1.0
H H7 4 0.2626 0.2027 0.3399 1.0
H H8 4 0.3099 0.5423 0.2382 1.0
H H9 4 0.3330 0.0960 0.0294 1.0
H H10 4 0.3652 0.0618 0.2708 1.0
H H11 4 0.4183 0.1008 0.6703 1.0
H H12 4 0.4258 0.7476 0.6250 1.0
H H13 4 0.4487 0.1608 0.1873 1.0
H H14 4 0.4678 0.6066 0.5462 1.0
C C15 4 0.0159 0.6174 0.2943 1.0
C C16 4 0.0414 0.7099 0.0511 1.0
C C17 4 0.0891 0.7394 0.4991 1.0
C C18 4 0.0962 0.5825 0.0707 1.0
C C19 4 0.1569 0.6226 0.3300 1.0
C C20 4 0.1795 0.5015 0.6445 1.0
C C21 4 0.1899 0.6866 0.9665 1.0
C C22 4 0.1960 0.5057 0.0399 1.0
C C23 4 0.2037 0.0848 0.0972 1.0
C C24 4 0.2161 0.0249 0.8439 1.0
C C25 4 0.2387 0.7477 0.9113 1.0
C C26 4 0.2422 0.5576 0.9877 1.0
C C27 4 0.2599 0.6241 0.6552 1.0
C C28 4 0.2777 0.1118 0.7969 1.0
C C29 4 0.2939 0.2430 0.3059 1.0
C C30 4 0.3127 0.0416 0.0616 1.0
C C31 4 0.3227 0.0540 0.7454 1.0
C C32 4 0.3559 0.1589 0.2647 1.0
C C33 4 0.3709 0.6660 0.6182 1.0
C C34 4 0.3868 0.1399 0.7046 1.0
C C35 4 0.3949 0.5817 0.5717 1.0
C C36 4 0.4041 0.2177 0.2146 1.0
N N37 4 0.0859 0.0067 0.1894 1.0
N N38 4 0.1095 0.6043 0.7256 1.0
N N39 4 0.2125 0.6841 0.7055 1.0
Cl Cl40 4 0.0350 0.5146 0.1354 1.0
Cl Cl41 4 0.3592 0.0476 0.4485 1.0
O O42 4 0.1237 0.6950 0.3824 1.0
O O43 4 0.2089 0.0692 0.8926 1.0
O O44 4 0.3610 0.7492 0.8940 1.0
]
|
[0.274,0.297,0.164,0.251,0.259,0.216,0.24,0.306,0.324,0.315,0.481,0.292,0.108,0.422,0.336,0.199,0.339,0.612,0.269,0.209,1.0,0.665,0.404,0.364,0.312,0.276,0.275,0.233,0.205,0.203,0.196,0.159,0.158,0.156,0.15,0.147,0.14,0.14,0.139,0.135]
|
COD
|
2233183
|
C26H38N2S4Sn
|
data_[Sn8H304C208S32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.9107]
_cell_length_b [11.9395]
_cell_length_c [22.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH38C26(S2N)2]
_chemical_formula_sum '[Sn8 H304 C208 S32 N16]'
_cell_volume [6016.8148]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1491 0.1377 0.0302 1.0
H H1 8 0.0145 0.4074 0.4875 1.0
H H2 8 0.0149 0.3692 0.8400 0.5
H H3 8 0.0176 0.2193 0.1916 1.0
H H4 8 0.0221 0.0272 0.1509 1.0
H H5 8 0.0236 0.0711 0.4130 1.0
H H6 8 0.0243 0.4288 0.7992 0.5
H H7 8 0.0254 0.4449 0.3239 0.5
H H8 8 0.0256 0.3695 0.6303 0.5
H H9 8 0.0325 0.4965 0.6094 0.5
H H10 8 0.0337 0.4975 0.8362 0.5
H H11 8 0.0350 0.4994 0.7157 0.5
H H12 8 0.0374 0.1400 0.3129 1.0
H H13 8 0.0399 0.4448 0.1199 0.5
H H14 8 0.0405 0.2326 0.3664 1.0
H H15 8 0.0439 0.2092 0.0776 1.0
H H16 8 0.0500 0.0367 0.0263 1.0
H H17 8 0.0562 0.2357 0.5272 1.0
H H18 8 0.0579 0.4276 0.6138 0.5
H H19 8 0.0662 0.1827 0.7795 1.0
H H20 8 0.0682 0.4828 0.6824 0.5
H H21 8 0.0807 0.1267 0.6849 1.0
H H22 8 0.0897 0.1625 0.1405 1.0
H H23 8 0.0982 0.0050 0.5889 1.0
H H24 8 0.1186 0.3311 0.8361 1.0
H H25 8 0.1242 0.4373 0.2790 1.0
H H26 8 0.1274 0.0282 0.8924 1.0
H H27 8 0.1347 0.0703 0.2941 1.0
H H28 8 0.1449 0.1834 0.5142 1.0
H H29 8 0.1489 0.2178 0.6465 1.0
H H30 8 0.1541 0.4758 0.4252 1.0
H H31 8 0.1672 0.3033 0.2280 1.0
H H32 8 0.1695 0.4254 0.1989 1.0
H H33 8 0.1736 0.0555 0.4370 1.0
H H34 8 0.1790 0.3780 0.3278 1.0
H H35 8 0.1808 0.1579 0.3356 1.0
H H36 8 0.1907 0.1809 0.9349 1.0
H H37 8 0.1947 0.3021 0.4643 1.0
H H38 8 0.1971 0.0853 0.2820 1.0
H H39 8 0.1988 0.0782 0.8402 1.0
H H40 8 0.2018 0.3716 0.7019 1.0
H H41 8 0.2268 0.3734 0.2474 1.0
H H42 8 0.2345 0.0960 0.9812 1.0
H H43 8 0.2429 0.0107 0.3833 1.0
C C44 8 0.0028 0.4855 0.8157 0.5
C C45 8 0.0068 0.4442 0.6239 0.5
C C46 8 0.0084 0.0944 0.1244 1.0
C C47 8 0.0151 0.1791 0.3374 1.0
C C48 8 0.0172 0.4435 0.8605 0.5
C C49 8 0.0423 0.4804 0.6389 0.5
C C50 8 0.0513 0.3862 0.4827 1.0
C C51 8 0.0577 0.1405 0.1027 1.0
C C52 8 0.0753 0.3393 0.9537 1.0
C C53 8 0.0759 0.2843 0.5060 1.0
C C54 8 0.0803 0.4566 0.4526 1.0
C C55 8 0.0820 0.0619 0.0633 1.0
C C56 8 0.0939 0.2209 0.7636 1.0
C C57 8 0.1025 0.1876 0.7079 1.0
C C58 8 0.1247 0.3090 0.7970 1.0
C C59 8 0.1285 0.2539 0.4986 1.0
C C60 8 0.1339 0.4267 0.4456 1.0
C C61 8 0.1425 0.2420 0.6851 1.0
C C62 8 0.1580 0.3240 0.4689 1.0
C C63 8 0.1645 0.3651 0.7742 1.0
C C64 8 0.1672 0.4292 0.2909 1.0
C C65 8 0.1695 0.0158 0.9132 1.0
C C66 8 0.1743 0.3331 0.7179 1.0
C C67 8 0.1763 0.0849 0.3143 1.0
C C68 8 0.1841 0.3785 0.2366 1.0
C C69 8 0.1928 0.1108 0.9595 1.0
C C70 8 0.2011 0.0056 0.8625 1.0
C C71 8 0.2435 0.4474 0.8572 1.0
S S72 8 0.0500 0.2149 0.9215 1.0
S S73 8 0.1305 0.3464 0.0253 1.0
S S74 8 0.2231 0.0551 0.5968 1.0
S S75 8 0.2290 0.1878 0.1288 1.0
N N76 8 0.0546 0.4373 0.9267 1.0
N N77 8 0.1943 0.4606 0.8094 1.0
]
|
[0.398,0.844,0.687,0.81,0.635,0.507,0.664,0.375,0.7,0.655,0.585,0.447,0.446,0.568,0.283,0.552,0.37,0.445,0.323,0.557,1.0,0.285,0.276,0.264,0.203,0.178,0.176,0.172,0.171,0.166,0.163,0.161,0.161,0.161,0.16,0.154,0.151,0.149,0.146,0.146]
|
COD
|
2229990
|
C24H28Cl2NOPPdS
|
data_[P2H56Pd2C48S2N2Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9935]
_cell_length_b [10.0413]
_cell_length_c [13.9439]
_cell_angle_alpha [91.1890]
_cell_angle_beta [97.9570]
_cell_angle_gamma [94.8690]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PH28PdC24SNCl2O]
_chemical_formula_sum '[P2 H56 Pd2 C48 S2 N2 Cl4 O2]'
_cell_volume [1241.9259]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.3980 0.2366 0.1169 1.0
H H1 2 0.0205 0.3295 0.1780 1.0
H H2 2 0.0309 0.7298 0.3765 1.0
H H3 2 0.0412 0.5889 0.4276 1.0
H H4 2 0.0443 0.8383 0.5513 1.0
H H5 2 0.0547 0.6901 0.5902 1.0
H H6 2 0.0554 0.1605 0.8191 1.0
H H7 2 0.0619 0.2160 0.3723 1.0
H H8 2 0.0854 0.3952 0.6631 1.0
H H9 2 0.0934 0.8878 0.8506 1.0
H H10 2 0.1198 0.1828 0.9871 1.0
H H11 2 0.1263 0.4904 0.8208 1.0
H H12 2 0.1518 0.6440 0.0591 1.0
H H13 2 0.1730 0.7101 0.2224 1.0
H H14 2 0.2437 0.1744 0.7191 1.0
H H15 2 0.2499 0.4491 0.0135 1.0
H H16 2 0.2887 0.5760 0.3407 1.0
Pd Pd17 2 0.3075 0.0932 0.2180 1.0
H H18 2 0.3169 0.8605 0.6542 1.0
H H19 2 0.3350 0.9658 0.5711 1.0
H H20 2 0.3564 0.9258 0.8744 1.0
H H21 2 0.3613 0.6780 0.5295 1.0
H H22 2 0.3821 0.7929 0.4534 1.0
H H23 2 0.3894 0.5267 0.8445 1.0
H H24 2 0.4208 0.0969 0.4388 1.0
H H25 2 0.4373 0.7610 0.0461 1.0
H H26 2 0.4395 0.9867 0.6739 1.0
H H27 2 0.4515 0.4008 0.3848 1.0
H H28 2 0.4875 0.3043 0.5192 1.0
H H29 2 0.4962 0.2132 0.7856 1.0
C C30 2 0.0133 0.2406 0.4281 1.0
C C31 2 0.0275 0.3501 0.6050 1.0
C C32 2 0.0863 0.6857 0.8326 1.0
C C33 2 0.1537 0.8148 0.8490 1.0
C C34 2 0.1582 0.1759 0.8468 1.0
C C35 2 0.1734 0.5788 0.8314 1.0
C C36 2 0.1963 0.1899 0.9464 1.0
C C37 2 0.1993 0.5902 0.1074 1.0
C C38 2 0.2110 0.6293 0.2042 1.0
C C39 2 0.2563 0.4734 0.0803 1.0
C C40 2 0.2703 0.1845 0.7874 1.0
C C41 2 0.2790 0.5489 0.2743 1.0
C C42 2 0.3099 0.8373 0.8633 1.0
C C43 2 0.3230 0.3912 0.1501 1.0
C C44 2 0.3297 0.6002 0.8456 1.0
C C45 2 0.3333 0.4287 0.2483 1.0
C C46 2 0.3479 0.2143 0.9869 1.0
C C47 2 0.3888 0.9202 0.6250 1.0
C C48 2 0.3985 0.7298 0.8614 1.0
C C49 2 0.4051 0.3516 0.3280 1.0
C C50 2 0.4201 0.2077 0.8267 1.0
C C51 2 0.4340 0.7429 0.5056 1.0
C C52 2 0.4597 0.2229 0.9267 1.0
C C53 2 0.4947 0.1610 0.4123 1.0
S S54 2 0.1533 0.3027 0.5250 1.0
N N55 2 0.4108 0.2259 0.3279 1.0
Cl Cl56 2 0.1899 0.9609 0.3311 1.0
Cl Cl57 2 0.2045 0.9469 0.0944 1.0
O O58 2 0.2273 0.4301 0.4933 1.0
]
|
[0.226,0.285,0.453,0.462,0.222,0.214,0.224,0.29,0.402,0.4,0.486,0.346,0.264,0.457,0.584,0.266,0.571,0.153,0.472,0.476,1.0,0.705,0.595,0.554,0.476,0.462,0.458,0.457,0.452,0.451,0.443,0.409,0.396,0.388,0.386,0.385,0.376,0.358,0.35,0.348]
|
COD
|
2201836
|
C8H14O2S2
|
data_[H28C16S4O4]
loop_
_atom_type_symbol
_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 [6.1998]
_cell_length_b [8.0292]
_cell_length_c [10.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C4SO]
_chemical_formula_sum '[H28 C16 S4 O4]'
_cell_volume [523.0941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0024 0.5234 0.2302 0.52
H H1 4 0.0299 0.1581 0.7924 0.52
H H2 4 0.0481 0.5604 0.7208 0.48
H H3 4 0.1309 0.5096 0.1942 0.48
H H4 4 0.1584 0.1719 0.7564 0.48
H H5 4 0.2089 0.0880 0.7074 0.52
H H6 4 0.2725 0.5115 0.5104 1.0
H H7 4 0.3568 0.7226 0.1074 1.0
H H8 4 0.4036 0.2376 0.4347 1.0
H H9 4 0.4532 0.5013 0.6296 1.0
C C10 4 0.0538 0.0903 0.7179 1.0
C C11 4 0.0691 0.6645 0.8990 1.0
C C12 4 0.4233 0.5425 0.5413 1.0
C C13 4 0.4429 0.7317 0.5416 1.0
S S14 4 0.3518 0.6736 0.8901 1.0
O O15 4 0.0158 0.2125 0.5099 1.0
]
|
[0.234,0.187,0.384,0.263,0.224,0.587,0.827,0.246,0.36,0.345,0.447,0.489,0.429,0.322,0.201,0.356,0.511,0.636,0.524,0.53,1.0,0.924,0.912,0.689,0.581,0.565,0.56,0.558,0.539,0.521,0.518,0.501,0.488,0.469,0.45,0.443,0.441,0.43,0.419,0.41]
|
COD
|
2230991
|
C28H20Co2N2O11
|
data_[Co4H40C56N4O22]
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 [9.7930]
_cell_length_b [10.8850]
_cell_length_c [12.4530]
_cell_angle_alpha [97.5670]
_cell_angle_beta [102.6080]
_cell_angle_gamma [95.6530]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co2H20C28N2O11]
_chemical_formula_sum '[Co4 H40 C56 N4 O22]'
_cell_volume [1273.0012]
_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 0.2458 0.4466 0.5299 1.0
Co Co1 2 0.3977 0.6752 0.7213 1.0
H H2 2 0.0046 0.0151 0.8173 1.0
H H3 2 0.0217 0.0785 0.3627 1.0
H H4 2 0.0491 0.7939 0.1891 1.0
H H5 2 0.0699 0.2612 0.9700 1.0
H H6 2 0.1290 0.2480 0.6078 1.0
H H7 2 0.1328 0.7869 0.5941 1.0
H H8 2 0.1354 0.2042 0.5007 1.0
H H9 2 0.1481 0.0524 0.0184 1.0
H H10 2 0.1585 0.8230 0.3765 1.0
H H11 2 0.1796 0.2906 0.1550 1.0
H H12 2 0.2372 0.5535 0.9583 1.0
H H13 2 0.3144 0.5550 0.1260 1.0
H H14 2 0.3290 0.0088 0.1469 1.0
H H15 2 0.3418 0.2743 0.8635 1.0
H H16 2 0.3475 0.2388 0.3099 1.0
H H17 2 0.3480 0.0115 0.5697 1.0
H H18 2 0.3944 0.3612 0.0497 1.0
H H19 2 0.4080 0.1111 0.5312 1.0
H H20 2 0.4279 0.1426 0.3075 1.0
H H21 2 0.4692 0.1244 0.8032 1.0
C C22 2 0.0286 0.3043 0.0214 1.0
C C23 2 0.0391 0.3867 0.2128 1.0
C C24 2 0.0522 0.9065 0.6930 1.0
C C25 2 0.0685 0.9626 0.7995 1.0
C C26 2 0.0872 0.5642 0.8227 1.0
C C27 2 0.0950 0.3225 0.1330 1.0
C C28 2 0.0979 0.6512 0.0160 1.0
C C29 2 0.1205 0.4098 0.3316 1.0
C C30 2 0.1249 0.7513 0.2133 1.0
C C31 2 0.1466 0.8265 0.6673 1.0
C C32 2 0.1527 0.5852 0.9355 1.0
C C33 2 0.1543 0.4826 0.7467 1.0
C C34 2 0.1711 0.6716 0.1364 1.0
C C35 2 0.1811 0.9417 0.8828 1.0
C C36 2 0.1904 0.7684 0.3263 1.0
C C37 2 0.2065 0.9964 0.9968 1.0
C C38 2 0.2701 0.8587 0.8500 1.0
C C39 2 0.2826 0.6097 0.1761 1.0
C C40 2 0.3014 0.7054 0.3644 1.0
C C41 2 0.3128 0.9689 0.0736 1.0
C C42 2 0.3493 0.6257 0.2883 1.0
C C43 2 0.3634 0.7284 0.4884 1.0
C C44 2 0.3795 0.8238 0.9332 1.0
C C45 2 0.4023 0.8790 0.0452 1.0
C C46 2 0.4139 0.2481 0.9137 1.0
C C47 2 0.4458 0.2996 0.0267 1.0
C C48 2 0.4728 0.5573 0.3218 1.0
C C49 2 0.4894 0.1594 0.8781 1.0
N N50 2 0.2553 0.8043 0.7428 1.0
N N51 2 0.4548 0.7350 0.8980 1.0
O O52 2 0.0796 0.4792 0.4045 1.0
O O53 2 0.1484 0.3712 0.7556 1.0
O O54 2 0.1558 0.2681 0.5513 1.0
O O55 2 0.2165 0.5344 0.6805 1.0
O O56 2 0.2316 0.3605 0.3586 1.0
O O57 2 0.3428 0.6420 0.5449 1.0
O O58 2 0.3441 0.0884 0.5642 1.0
O O59 2 0.4129 0.2106 0.2831 1.0
O O60 2 0.4224 0.8357 0.5296 1.0
O O61 2 0.4402 0.3985 0.5865 1.0
O O62 2 0.4838 0.4631 0.2562 1.0
]
|
[0.299,0.302,0.286,0.454,0.113,0.092,0.219,0.599,0.495,0.489,0.596,0.427,0.508,0.26,0.465,0.435,0.408,0.358,0.447,0.44,1.0,0.637,0.403,0.39,0.304,0.302,0.291,0.257,0.254,0.238,0.212,0.21,0.208,0.2,0.194,0.192,0.17,0.162,0.162,0.15]
|
COD
|
2021797
|
C8H6Cu2N6
|
data_[Cu8H24C32N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6870]
_cell_length_b [4.5071]
_cell_length_c [13.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH3C4N3]
_chemical_formula_sum '[Cu8 H24 C32 N24]'
_cell_volume [955.7362]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0464 0.0267 0.8512 1.0
H H1 8 0.1248 0.3907 0.0101 1.0
H H2 8 0.1659 0.2604 0.6569 1.0
H H3 8 0.1748 0.2900 0.2753 1.0
C C4 8 0.2026 0.3569 0.6317 1.0
C C5 8 0.2094 0.1690 0.3310 1.0
C C6 8 0.2488 0.1439 0.9597 1.0
N N7 8 0.0098 0.0094 0.9665 0.5
C C8 8 0.0098 0.0094 0.9665 0.5
N N9 4 0.0000 0.3500 0.2500 0.5
C C10 4 0.0000 0.3500 0.2500 0.5
N N11 4 0.0000 0.3990 0.7500 0.5
C C12 4 0.0000 0.3990 0.7500 0.5
N N13 8 0.1776 0.4459 0.0489 1.0
N N14 8 0.1784 0.0128 0.8885 1.0
]
|
[0.51,0.232,0.426,0.977,0.242,0.324,0.25,0.723,0.561,0.312,0.777,0.691,0.347,0.698,0.473,0.725,0.829,0.534,0.605,0.474,1.0,0.731,0.558,0.544,0.532,0.501,0.444,0.427,0.403,0.4,0.372,0.364,0.354,0.337,0.283,0.277,0.264,0.229,0.222,0.213]
|
COD
|
2206317
|
C2H4CuN2O2S2
|
data_[Cu4H16C8S8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.9620]
_cell_length_b [6.0090]
_cell_length_c [8.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuH4C2S2(NO)2]
_chemical_formula_sum '[Cu4 H16 C8 S8 N8 O8]'
_cell_volume [744.7595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1771 0.2500 0.6101 1.0
H H1 8 0.0390 0.1341 0.7560 1.0
H H2 8 0.1580 0.6341 0.0370 1.0
C C3 4 0.0897 0.2500 0.2867 1.0
C C4 4 0.2231 0.7500 0.4260 1.0
S S5 4 0.0432 0.2500 0.1185 1.0
S S6 4 0.1638 0.7500 0.5851 1.0
N N7 4 0.1212 0.2500 0.4063 1.0
N N8 4 0.2348 0.2500 0.8137 1.0
O O9 4 0.0446 0.2500 0.6991 1.0
O O10 4 0.1916 0.7500 0.0180 1.0
]
|
[0.222,0.451,0.628,0.508,0.283,0.725,0.56,0.673,0.216,0.362,0.69,0.766,0.349,0.312,0.733,0.887,0.33,0.356,0.911,0.799,1.0,0.382,0.318,0.312,0.282,0.264,0.214,0.211,0.204,0.203,0.183,0.172,0.169,0.131,0.122,0.113,0.098,0.097,0.094,0.091]
|
COD
|
2021416
|
C6H18N6O4
|
data_[H36C12N12O8]
loop_
_atom_type_symbol
_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 [5.4080]
_cell_length_b [7.2030]
_cell_length_c [14.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C3N3O2]
_chemical_formula_sum '[H36 C12 N12 O8]'
_cell_volume [551.1151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0641 0.1150 0.6529 1.0
H H1 4 0.0772 0.1844 0.4798 1.0
H H2 4 0.0804 0.0814 0.2444 1.0
H H3 4 0.1282 0.6838 0.2222 1.0
H H4 4 0.1465 0.2286 0.3205 1.0
H H5 4 0.2058 0.6058 0.0575 1.0
H H6 4 0.2264 0.5590 0.8906 1.0
H H7 4 0.2534 0.5837 0.4644 1.0
H H8 4 0.4888 0.1633 0.0564 1.0
C C9 4 0.0237 0.5708 0.0408 1.0
C C10 4 0.0506 0.5102 0.8721 1.0
C C11 4 0.4225 0.5483 0.4548 1.0
N N12 4 0.0344 0.1332 0.2962 1.0
N N13 4 0.3886 0.0725 0.8709 1.0
N N14 4 0.4177 0.5768 0.6674 1.0
O O15 4 0.2074 0.0096 0.1343 1.0
O O16 4 0.4395 0.6769 0.7433 1.0
]
|
[0.255,0.274,0.417,0.379,0.395,0.351,0.332,0.413,0.677,0.229,0.384,0.617,0.445,0.426,0.45,0.733,0.672,0.781,0.876,0.139,1.0,0.638,0.499,0.414,0.387,0.379,0.367,0.259,0.225,0.197,0.193,0.171,0.151,0.135,0.134,0.132,0.132,0.13,0.125,0.121]
|
COD
|
2242274
|
C18H24N2O2S
|
data_[H96C72S4N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.6089]
_cell_length_b [22.7141]
_cell_length_c [8.8959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H24C18S(NO)2]
_chemical_formula_sum '[H96 C72 S4 N8 O8]'
_cell_volume [1813.7306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0265 0.2119 0.0994 0.279
H H1 4 0.0293 0.7721 0.7726 0.279
H H2 4 0.0338 0.2180 0.1778 0.721
H H3 4 0.0779 0.3805 0.6212 1.0
H H4 4 0.0998 0.4185 0.8757 1.0
H H5 4 0.1108 0.2229 0.3845 0.721
H H6 4 0.1184 0.0983 0.7255 0.279
H H7 4 0.1307 0.1180 0.7295 0.721
H H8 4 0.1318 0.1558 0.0456 0.721
H H9 4 0.1528 0.2525 0.2435 0.279
H H10 4 0.1753 0.0522 0.7850 0.721
H H11 4 0.1844 0.1416 0.0914 0.279
H H12 4 0.1909 0.7523 0.7921 0.721
H H13 4 0.2005 0.1556 0.7248 0.279
H H14 4 0.2099 0.4455 0.4433 0.279
H H15 4 0.2111 0.4913 0.5639 0.279
H H16 4 0.2133 0.2998 0.6383 1.0
H H17 4 0.2296 0.4991 0.0744 0.721
H H18 4 0.2303 0.4590 0.4460 0.721
H H19 4 0.2512 0.0005 0.2199 0.279
H H20 4 0.2557 0.1088 0.1560 0.721
H H21 4 0.2663 0.2002 0.5668 0.279
H H22 4 0.2862 0.1081 0.8738 0.279
H H23 4 0.2913 0.8976 0.3882 0.721
H H24 4 0.2925 0.1753 0.6619 0.721
H H25 4 0.2986 0.1754 0.1670 0.721
H H26 4 0.3109 0.1096 0.2617 0.279
H H27 4 0.3152 0.0031 0.1827 0.721
H H28 4 0.3293 0.1759 0.2283 0.279
H H29 4 0.3514 0.0030 0.6395 0.279
H H30 4 0.3683 0.2542 0.9079 1.0
H H31 4 0.3878 0.1985 0.5179 0.279
H H32 4 0.3923 0.2917 0.1626 1.0
H H33 4 0.4045 0.0308 0.6151 0.721
H H34 4 0.4089 0.1192 0.4791 0.721
H H35 4 0.4107 0.0274 0.8308 0.279
H H36 4 0.4108 0.1874 0.5059 0.721
H H37 4 0.4173 0.0974 0.5725 0.279
H H38 4 0.4313 0.3863 0.5626 0.721
H H39 4 0.4443 0.1414 0.7549 0.721
H H40 4 0.4453 0.3908 0.5504 0.279
H H41 4 0.4510 0.0366 0.8139 0.721
H H42 4 0.4517 0.1319 0.7426 0.279
C C43 4 0.0892 0.1157 0.3131 0.279
C C44 4 0.0900 0.2194 0.2250 0.279
C C45 4 0.1050 0.1090 0.3127 0.721
C C46 4 0.1271 0.0778 0.4477 0.279
C C47 4 0.1274 0.2170 0.2895 0.721
C C48 4 0.1315 0.0792 0.4579 0.721
C C49 4 0.1415 0.3627 0.7305 1.0
C C50 4 0.1545 0.3855 0.8831 1.0
C C51 4 0.1860 0.1650 0.3173 0.279
C C52 4 0.2022 0.1570 0.3119 0.721
C C53 4 0.2103 0.9101 0.2740 0.721
C C54 4 0.2120 0.1142 0.7510 0.279
C C55 4 0.2215 0.3146 0.7406 1.0
C C56 4 0.2241 0.1484 0.1554 0.721
C C57 4 0.2485 0.3592 0.0457 1.0
C C58 4 0.2586 0.0830 0.6352 0.279
C C59 4 0.2596 0.1462 0.2150 0.279
C C60 4 0.2639 0.0853 0.6447 0.721
C C61 4 0.2680 0.3841 0.2139 1.0
C C62 4 0.3079 0.1762 0.5135 0.279
C C63 4 0.3148 0.2875 0.9019 1.0
C C64 4 0.3240 0.0227 0.7140 0.279
C C65 4 0.3287 0.3098 0.0538 1.0
C C66 4 0.3442 0.1421 0.6501 0.721
C C67 4 0.3542 0.1517 0.4885 0.721
C C68 4 0.3684 0.0325 0.6937 0.721
C C69 4 0.3729 0.1209 0.6235 0.279
C C70 4 0.3920 0.4470 0.6700 0.279
C C71 4 0.3970 0.4487 0.6831 0.721
S S72 4 0.4880 0.4759 0.8820 0.279
S S73 4 0.4896 0.4724 0.9010 0.721
N N74 4 0.2550 0.4633 0.5440 0.279
N N75 4 0.2707 0.4723 0.5525 0.721
N N76 4 0.4673 0.4048 0.6615 0.721
N N77 4 0.4680 0.4050 0.6520 0.279
O O78 4 0.2140 0.4336 0.2089 1.0
O O79 4 0.3392 0.3529 0.3508 1.0
]
|
[0.354,0.816,0.869,0.97,0.756,0.576,0.671,0.785,0.991,0.588,0.534,0.921,0.827,0.92,0.879,0.346,0.849,0.463,0.666,0.71,1.0,0.943,0.789,0.764,0.705,0.688,0.66,0.65,0.647,0.64,0.639,0.625,0.611,0.603,0.583,0.58,0.567,0.567,0.518,0.51]
|
COD
|
2235657
|
C16H25NO4
|
data_[H50C32N2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8976]
_cell_length_b [11.5110]
_cell_length_c [13.4600]
_cell_angle_alpha [103.9560]
_cell_angle_beta [90.0780]
_cell_angle_gamma [104.8040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H25C16NO4]
_chemical_formula_sum '[H50 C32 N2 O8]'
_cell_volume [855.4191]
_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 0.0005 0.6065 0.7726 1.0
H H1 2 0.0276 0.4356 0.8607 1.0
H H2 2 0.0944 0.7471 0.7737 1.0
H H3 2 0.1068 0.1267 0.5065 1.0
H H4 2 0.1301 0.3351 0.2960 1.0
H H5 2 0.1424 0.1032 0.1415 1.0
H H6 2 0.1527 0.3670 0.9219 1.0
H H7 2 0.1540 0.3375 0.8020 1.0
H H8 2 0.1560 0.1015 0.7340 1.0
H H9 2 0.1788 0.9879 0.7745 1.0
H H10 2 0.1877 0.1567 0.4024 1.0
H H11 2 0.2173 0.3448 0.5977 1.0
H H12 2 0.2298 0.6683 0.5022 1.0
H H13 2 0.2771 0.0045 0.6692 1.0
H H14 2 0.2915 0.0654 0.4464 1.0
H H15 2 0.3057 0.3873 0.4991 1.0
H H16 2 0.3103 0.8070 0.5657 1.0
H H17 2 0.3469 0.4670 0.1417 1.0
H H18 2 0.3674 0.1870 0.2101 1.0
H H19 2 0.3721 0.1553 0.0903 1.0
H H20 2 0.3990 0.7052 0.6012 1.0
H H21 2 0.4740 0.0471 0.9087 1.0
H H22 2 0.4748 0.4265 0.5983 1.0
H H23 2 0.4861 0.3754 0.0827 1.0
H H24 2 0.4933 0.5853 0.7970 1.0
C C25 2 0.0441 0.3201 0.2315 1.0
C C26 2 0.0637 0.3586 0.8597 1.0
C C27 2 0.1316 0.8213 0.9855 1.0
C C28 2 0.1610 0.7421 0.1492 1.0
C C29 2 0.1962 0.2870 0.1451 1.0
C C30 2 0.2311 0.8155 0.0822 1.0
C C31 2 0.2370 0.1391 0.4640 1.0
C C32 2 0.2537 0.0472 0.7374 1.0
C C33 2 0.2769 0.1727 0.1469 1.0
C C34 2 0.3401 0.7820 0.2302 1.0
C C35 2 0.3408 0.7272 0.3174 1.0
C C36 2 0.3502 0.3616 0.5574 1.0
C C37 2 0.3574 0.7315 0.5428 1.0
C C38 2 0.4029 0.3960 0.1429 1.0
C C39 2 0.4329 0.2464 0.5213 1.0
C C40 2 0.4853 0.1215 0.7910 1.0
N N41 2 0.4459 0.8970 0.1207 1.0
O O42 2 0.0654 0.2679 0.0461 1.0
O O43 2 0.2064 0.6328 0.3255 1.0
O O44 2 0.2209 0.8985 0.9391 1.0
O O45 2 0.4880 0.2043 0.6107 1.0
]
|
[0.24,0.183,0.184,0.284,0.193,0.49,0.288,0.458,0.35,0.132,0.284,0.206,0.156,0.227,0.254,0.441,0.277,0.402,0.355,0.463,1.0,0.37,0.35,0.189,0.179,0.173,0.144,0.121,0.108,0.1,0.098,0.096,0.086,0.084,0.079,0.077,0.071,0.071,0.068,0.068]
|
COD
|
2203071
|
C18H30O4
|
data_[H120C72O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.3829]
_cell_length_b [12.8139]
_cell_length_c [13.2413]
_cell_angle_alpha [68.0725]
_cell_angle_beta [89.2421]
_cell_angle_gamma [65.8290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15C9O2]
_chemical_formula_sum '[H120 C72 O16]'
_cell_volume [1753.7824]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0145 0.6739 0.5400 1.0
H H1 2 0.0159 0.9701 0.9079 1.0
H H2 2 0.0187 0.3261 0.2470 1.0
H H3 2 0.0204 0.7160 0.4135 1.0
H H4 2 0.0243 0.2091 0.2307 1.0
H H5 2 0.0330 0.8628 0.2717 1.0
H H6 2 0.0336 0.6216 0.9382 1.0
H H7 2 0.0569 0.1189 0.4793 1.0
H H8 2 0.0588 0.9604 0.6360 1.0
H H9 2 0.0675 0.3136 0.7094 1.0
H H10 2 0.0699 0.8349 0.4862 1.0
H H11 2 0.0754 0.9644 0.2651 1.0
H H12 2 0.0854 0.3898 0.0810 1.0
H H13 2 0.1080 0.8814 0.8600 1.0
H H14 2 0.1195 0.4133 0.5301 1.0
H H15 2 0.1202 0.4084 0.6994 1.0
H H16 2 0.1230 0.6840 0.0790 1.0
H H17 2 0.1429 0.2206 0.2498 1.0
H H18 2 0.1457 0.0089 0.6663 1.0
H H19 2 0.1737 0.4918 0.1433 1.0
H H20 2 0.1867 0.6431 0.2473 1.0
H H21 2 0.1898 0.2362 0.4901 1.0
H H22 2 0.1975 0.1557 0.6146 1.0
H H23 2 0.2086 0.0143 0.8175 1.0
H H24 2 0.2165 0.5159 0.3474 1.0
H H25 2 0.2186 0.9014 0.0504 1.0
H H26 2 0.2217 0.6583 0.6720 1.0
H H27 2 0.2514 0.6341 0.7956 1.0
H H28 2 0.2524 0.3175 0.5844 1.0
H H29 2 0.2530 0.7440 0.0010 1.0
H H30 2 0.2577 0.4696 0.9902 1.0
H H31 2 0.2830 0.1566 0.7779 1.0
H H32 2 0.2837 0.0616 0.0711 1.0
H H33 2 0.2907 0.9850 0.3278 1.0
H H34 2 0.2930 0.2608 0.8058 1.0
H H35 2 0.2932 0.6200 0.4090 1.0
H H36 2 0.3022 0.7911 0.6593 1.0
H H37 2 0.3025 0.9988 0.4394 1.0
H H38 2 0.3196 0.4409 0.7981 1.0
H H39 2 0.3223 0.4693 0.6193 1.0
H H40 2 0.3230 0.7642 0.2700 1.0
H H41 2 0.3259 0.2773 0.1350 1.0
H H42 2 0.3642 0.8665 0.4357 1.0
H H43 2 0.3657 0.4907 0.0237 1.0
H H44 2 0.3716 0.0977 0.9950 1.0
H H45 2 0.3771 0.5214 0.1977 1.0
H H46 2 0.3816 0.7396 0.8318 1.0
H H47 2 0.3856 0.6737 0.2121 1.0
H H48 2 0.3949 0.9512 0.9265 1.0
H H49 2 0.4036 0.5089 0.3992 1.0
H H50 2 0.4096 0.6789 0.6474 1.0
H H51 2 0.4117 0.5294 0.6060 1.0
H H52 2 0.4172 0.8840 0.0557 1.0
H H53 2 0.4334 0.2797 0.0721 1.0
H H54 2 0.4363 0.4590 0.8072 1.0
H H55 2 0.4644 0.6017 0.8495 1.0
H H56 2 0.4797 0.2717 0.7227 1.0
H H57 2 0.4903 0.9293 0.3246 1.0
H H58 2 0.4937 0.0648 0.5603 1.0
H H59 2 0.4984 0.6694 0.3979 1.0
C C60 2 0.0052 0.9494 0.2611 1.0
C C61 2 0.0138 0.1432 0.5345 1.0
C C62 2 0.0233 0.2585 0.5320 1.0
C C63 2 0.0502 0.3316 0.0960 1.0
C C64 2 0.0599 0.2661 0.2164 1.0
C C65 2 0.0620 0.0308 0.6451 1.0
C C66 2 0.0692 0.9670 0.8536 1.0
C C67 2 0.1119 0.1258 0.8943 1.0
C C68 2 0.1354 0.2824 0.9487 1.0
C C69 2 0.1390 0.3273 0.6990 1.0
C C70 2 0.1536 0.2375 0.5553 1.0
C C71 2 0.1649 0.0035 0.8800 1.0
C C72 2 0.1696 0.3306 0.5857 1.0
C C73 2 0.1992 0.1775 0.9094 1.0
C C74 2 0.2366 0.5197 0.1215 1.0
C C75 2 0.2382 0.2271 0.7968 1.0
C C76 2 0.2515 0.5638 0.2948 1.0
C C77 2 0.2575 0.9068 0.9850 1.0
C C78 2 0.2867 0.6255 0.7317 1.0
C C79 2 0.3076 0.0717 0.9993 1.0
C C80 2 0.3105 0.4548 0.0524 1.0
C C81 2 0.3157 0.4928 0.2244 1.0
C C82 2 0.3352 0.5878 0.3570 1.0
C C83 2 0.3429 0.9539 0.3957 1.0
C C84 2 0.3568 0.9463 0.9915 1.0
C C85 2 0.3578 0.7036 0.6979 1.0
C C86 2 0.3626 0.4880 0.7589 1.0
C C87 2 0.3813 0.6801 0.2829 1.0
C C88 2 0.3815 0.3148 0.1179 1.0
C C89 2 0.3824 0.3524 0.2903 1.0
C C90 2 0.3933 0.4632 0.6558 1.0
C C91 2 0.4337 0.6880 0.7967 1.0
C C92 2 0.4509 0.9709 0.3718 1.0
C C93 2 0.4590 0.2791 0.2267 1.0
C C94 2 0.4952 0.8619 0.7088 1.0
C C95 2 0.4971 0.3384 0.6723 1.0
O O96 2 0.0053 0.1797 0.8948 1.0
O O97 2 0.1109 0.3900 0.8961 1.0
O O98 2 0.1129 0.2394 0.0507 1.0
O O99 2 0.1829 0.6508 0.0508 1.0
O O100 2 0.3161 0.7862 0.9825 1.0
O O101 2 0.3787 0.3031 0.3871 1.0
O O102 2 0.3917 0.9355 0.6902 1.0
O O103 2 0.4166 0.1047 0.3165 1.0
]
|
[0.233,0.252,0.182,0.232,0.242,0.271,0.278,0.197,0.249,0.274,0.431,0.244,0.207,0.246,0.304,0.504,0.384,0.28,0.172,0.277,1.0,0.807,0.787,0.551,0.53,0.514,0.486,0.484,0.448,0.444,0.443,0.427,0.422,0.39,0.355,0.317,0.314,0.304,0.3,0.289]
|
COD
|
2215389
|
C9H14N2O3
|
data_[H56C36N8O12]
loop_
_atom_type_symbol
_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 [6.1368]
_cell_length_b [7.8038]
_cell_length_c [20.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H14C9N2O3]
_chemical_formula_sum '[H56 C36 N8 O12]'
_cell_volume [990.8222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0590 0.7500 0.2257 1.0
H H1 4 0.0716 0.0529 0.1818 1.0
H H2 4 0.0850 0.1507 0.3967 1.0
H H3 4 0.0856 0.0982 0.9560 1.0
H H4 4 0.1520 0.1080 0.4704 1.0
H H5 4 0.1804 0.5829 0.2547 1.0
H H6 4 0.1836 0.2266 0.2076 1.0
H H7 4 0.3305 0.1308 0.9877 1.0
H H8 4 0.3743 0.6438 0.1384 1.0
H H9 4 0.3776 0.6352 0.9555 1.0
H H10 4 0.3811 0.1733 0.3286 1.0
H H11 4 0.3864 0.6103 0.5770 1.0
H H12 4 0.4451 0.1217 0.5906 1.0
H H13 4 0.4469 0.5634 0.6505 1.0
C C14 4 0.0452 0.1732 0.1896 1.0
C C15 4 0.0535 0.7393 0.8717 1.0
C C16 4 0.1235 0.6936 0.2653 1.0
C C17 4 0.1981 0.1669 0.4339 1.0
C C18 4 0.2257 0.1459 0.9486 1.0
C C19 4 0.3022 0.6989 0.8016 1.0
C C20 4 0.4073 0.5868 0.9150 1.0
C C21 4 0.4835 0.1885 0.3683 1.0
C C22 4 0.4963 0.6253 0.6151 1.0
N N23 4 0.2502 0.6634 0.8619 1.0
N N24 4 0.4049 0.0958 0.4206 1.0
O O25 4 0.0212 0.2322 0.5785 1.0
O O26 4 0.3013 0.0565 0.8968 1.0
O O27 4 0.4677 0.6498 0.7823 1.0
]
|
[0.237,0.175,0.2,0.287,0.253,0.19,0.229,0.309,0.269,0.395,0.375,0.302,0.402,0.355,0.346,0.545,0.452,0.567,0.498,0.418,1.0,0.901,0.748,0.575,0.527,0.507,0.41,0.353,0.319,0.241,0.21,0.2,0.172,0.172,0.146,0.137,0.135,0.127,0.125,0.118]
|
COD
|
4314864
|
KO3Pd2
|
data_[K6Pd12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0730]
_cell_length_b [6.0730]
_cell_length_c [18.7770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KPd2O3]
_chemical_formula_sum '[K6 Pd12 O18]'
_cell_volume [599.7405]
_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
[
K K0 6 0.0000 0.0000 0.1686 1.0
Pd Pd1 9 0.0000 0.5000 0.0000 1.0
Pd Pd2 3 0.0000 0.0000 0.0000 1.0
O O3 18 0.0117 0.5058 0.3834 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2215349
|
C4H7NO4
|
data_[H56C32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.5813]
_cell_length_b [7.4369]
_cell_length_c [9.1807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H7C4NO4]
_chemical_formula_sum '[H56 C32 N8 O32]'
_cell_volume [1074.8588]
_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 0.1002 0.3380 0.1510 1.0
H H1 8 0.1006 0.2040 0.4310 1.0
H H2 8 0.1023 0.2030 0.8180 1.0
H H3 8 0.1188 0.3740 0.5440 1.0
H H4 8 0.1312 0.0140 0.6575 1.0
H H5 8 0.1800 0.3180 0.8550 1.0
H H6 8 0.1879 0.1260 0.9110 1.0
C C7 8 0.0068 0.2497 0.4949 1.0
C C8 8 0.0988 0.2473 0.5267 1.0
C C9 8 0.1538 0.1315 0.6721 1.0
C C10 8 0.2452 0.1148 0.6922 1.0
N N11 8 0.1550 0.2014 0.8252 1.0
O O12 8 0.0174 0.1733 0.9165 1.0
O O13 8 0.0429 0.3382 0.1353 1.0
O O14 8 0.1971 0.3234 0.1798 1.0
O O15 8 0.2454 0.4629 0.4194 1.0
]
|
[0.318,0.294,0.24,0.418,0.606,0.866,0.505,0.418,0.668,0.533,0.611,0.607,0.772,0.899,0.544,0.933,0.728,0.829,0.36,0.562,1.0,0.702,0.662,0.317,0.285,0.278,0.251,0.222,0.203,0.196,0.179,0.166,0.139,0.117,0.117,0.116,0.111,0.11,0.107,0.104]
|
COD
|
2021576
|
C29H28N6O12
|
data_[H112C116N24O48]
loop_
_atom_type_symbol
_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 [Pbcn]
_cell_length_a [26.1542]
_cell_length_b [7.2708]
_cell_length_c [16.6719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H28C29(NO2)6]
_chemical_formula_sum '[H112 C116 N24 O48]'
_cell_volume [3170.3611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0376 0.3286 0.9017 0.5
H H1 8 0.0497 0.1821 0.8882 0.5
H H2 8 0.0505 0.3193 0.0790 1.0
H H3 8 0.0621 0.2926 0.4609 1.0
H H4 8 0.0764 0.1461 0.3957 1.0
H H5 8 0.1177 0.2410 0.6701 1.0
H H6 8 0.1196 0.2438 0.4450 1.0
H H7 8 0.1230 0.3269 0.5843 1.0
H H8 8 0.1268 0.4316 0.8404 1.0
H H9 8 0.1528 0.3470 0.9672 1.0
H H10 8 0.1841 0.4716 0.2475 1.0
H H11 8 0.1951 0.0817 0.6511 1.0
H H12 8 0.2027 0.0575 0.4024 1.0
H H13 8 0.2036 0.2954 0.6437 1.0
H H14 8 0.2312 0.0250 0.7772 1.0
C C15 8 0.0075 0.3262 0.8373 0.5
C C16 8 0.0177 0.2573 0.8078 0.5
C C17 8 0.0638 0.2033 0.0682 1.0
C C18 8 0.0827 0.0501 0.5078 1.0
C C19 8 0.0855 0.1957 0.4471 1.0
C C20 8 0.0902 0.1005 0.1198 1.0
C C21 8 0.1302 0.2184 0.6162 1.0
C C22 8 0.1614 0.4354 0.8534 1.0
C C23 8 0.1768 0.3842 0.9293 1.0
C C24 8 0.1871 0.1898 0.6193 1.0
C C25 8 0.1952 0.4906 0.7979 1.0
C C26 8 0.2281 0.3887 0.9488 1.0
C C27 8 0.2375 0.0592 0.3910 1.0
C C28 8 0.2442 0.3417 0.0304 1.0
C C29 8 0.2452 0.4905 0.8162 1.0
C C30 4 0.0000 0.3983 0.7500 1.0
N N31 8 0.0593 0.1139 0.9983 1.0
N N32 8 0.1023 0.0613 0.5821 1.0
N N33 8 0.1044 0.1488 0.2007 1.0
O O34 8 0.0101 0.3063 0.8802 0.5
O O35 8 0.0116 0.3873 0.6058 0.5
O O36 8 0.0389 0.1902 0.8421 0.5
O O37 8 0.0424 0.1373 0.7891 0.5
O O38 8 0.0897 0.2941 0.2247 1.0
O O39 8 0.1305 0.0502 0.2388 1.0
O O40 8 0.2048 0.1661 0.5389 1.0
O O41 8 0.2154 0.3153 0.0861 1.0
]
|
[0.184,0.289,0.195,0.431,0.882,0.437,0.307,0.432,0.282,0.895,0.73,0.226,0.203,0.297,0.24,0.518,0.881,0.44,0.124,0.338,1.0,0.504,0.442,0.416,0.326,0.196,0.195,0.188,0.18,0.178,0.178,0.173,0.171,0.163,0.153,0.153,0.152,0.115,0.114,0.103]
|
COD
|
2237301
|
C16H15F3N2O4
|
data_[H120C128N16O32F24]
loop_
_atom_type_symbol
_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 [Pbca]
_cell_length_a [11.6168]
_cell_length_b [12.7385]
_cell_length_c [21.2429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H15C16N2O4F3]
_chemical_formula_sum '[H120 C128 N16 O32 F24]'
_cell_volume [3143.5372]
_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 0.0263 0.6773 0.8276 1.0
H H1 8 0.0394 0.6570 0.4770 1.0
H H2 8 0.0522 0.7131 0.7584 1.0
H H3 8 0.0614 0.1518 0.7264 1.0
H H4 8 0.0638 0.2130 0.4678 1.0
H H5 8 0.0929 0.5292 0.7231 1.0
H H6 8 0.1098 0.6102 0.6286 1.0
H H7 8 0.1307 0.0065 0.0427 1.0
H H8 8 0.1629 0.2153 0.0480 1.0
H H9 8 0.2122 0.0153 0.6103 1.0
H H10 8 0.2277 0.5535 0.2074 1.0
H H11 8 0.2376 0.2026 0.8246 1.0
H H12 8 0.2395 0.1612 0.8981 1.0
H H13 8 0.2416 0.6568 0.4868 1.0
H H14 8 0.2429 0.5823 0.8439 1.0
C C15 8 0.0008 0.0556 0.3991 1.0
C C16 8 0.0050 0.2017 0.7106 1.0
C C17 8 0.0066 0.1048 0.1979 1.0
C C18 8 0.0167 0.7141 0.0341 1.0
C C19 8 0.0526 0.0587 0.8902 1.0
C C20 8 0.0722 0.6369 0.0691 1.0
C C21 8 0.0731 0.5398 0.6252 1.0
C C22 8 0.0786 0.7096 0.5024 1.0
C C23 8 0.0939 0.0177 0.1882 1.0
C C24 8 0.1818 0.1902 0.1908 1.0
C C25 8 0.1923 0.6353 0.0736 1.0
C C26 8 0.1975 0.7089 0.5078 1.0
C C27 8 0.2095 0.0755 0.1789 1.0
C C28 8 0.2187 0.1473 0.8548 1.0
C C29 8 0.2418 0.0512 0.1090 1.0
C C30 8 0.2468 0.2148 0.0432 1.0
N N31 8 0.0642 0.1991 0.2007 1.0
N N32 8 0.1277 0.0326 0.0812 1.0
O O33 8 0.0960 0.1296 0.8503 1.0
O O34 8 0.0971 0.5960 0.2979 1.0
O O35 8 0.1053 0.0187 0.9325 1.0
O O36 8 0.2479 0.2366 0.6918 1.0
F F37 8 0.0129 0.0404 0.5756 1.0
F F38 8 0.0234 0.5446 0.1622 1.0
F F39 8 0.1132 0.0774 0.4022 1.0
]
|
[0.242,0.375,0.32,0.169,0.23,0.218,0.453,0.472,0.185,0.292,0.521,0.161,0.125,0.154,0.302,0.271,0.376,0.332,0.342,0.265,1.0,0.528,0.446,0.342,0.341,0.325,0.324,0.292,0.271,0.26,0.192,0.189,0.185,0.182,0.18,0.176,0.173,0.171,0.154,0.153]
|
COD
|
2212271
|
C9H11CuN3O3S2
|
data_[Cu4H44C36S8N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2245]
_cell_length_b [11.4470]
_cell_length_c [16.4541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH11C9S2(NO)3]
_chemical_formula_sum '[Cu4 H44 C36 S8 N12 O12]'
_cell_volume [1279.2970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2367 0.6716 0.9881 1.0
H H1 4 0.1227 0.7283 0.1543 1.0
H H2 4 0.1504 0.5185 0.1309 1.0
H H3 4 0.2438 0.5768 0.4189 1.0
H H4 4 0.2506 0.1108 0.9716 1.0
H H5 4 0.2540 0.1373 0.1117 1.0
H H6 4 0.2596 0.5235 0.6974 1.0
H H7 4 0.3355 0.5366 0.2145 1.0
H H8 4 0.3380 0.7444 0.7159 1.0
H H9 4 0.4028 0.1328 0.6599 1.0
H H10 4 0.4563 0.6550 0.1313 1.0
H H11 4 0.4693 0.5411 0.8680 1.0
C C12 4 0.0113 0.2114 0.6981 1.0
C C13 4 0.2472 0.5658 0.4754 1.0
C C14 4 0.2505 0.0468 0.0064 1.0
C C15 4 0.2538 0.0623 0.0899 1.0
C C16 4 0.2555 0.7454 0.1560 1.0
C C17 4 0.2557 0.6447 0.6063 1.0
C C18 4 0.2569 0.5330 0.6409 1.0
C C19 4 0.2910 0.5335 0.1518 1.0
C C20 4 0.3967 0.0653 0.6234 1.0
S S21 4 0.1984 0.2207 0.7881 1.0
S S22 4 0.2808 0.1065 0.5134 1.0
N N23 4 0.1235 0.7035 0.8640 1.0
N N24 4 0.2486 0.6601 0.5247 1.0
N N25 4 0.3307 0.6471 0.1176 1.0
O O26 4 0.0947 0.1602 0.5063 1.0
O O27 4 0.2531 0.5019 0.9618 1.0
O O28 4 0.4161 0.1861 0.4932 1.0
]
|
[0.291,0.275,0.127,0.386,0.267,0.255,0.522,0.566,0.6,0.595,0.371,0.323,0.454,0.578,0.528,0.363,0.425,0.179,0.374,0.551,1.0,0.716,0.59,0.398,0.253,0.245,0.238,0.213,0.187,0.166,0.159,0.158,0.157,0.155,0.154,0.143,0.142,0.141,0.131,0.128]
|
COD
|
2226919
|
C16H14N4O4
|
data_[H56C64N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8627]
_cell_length_b [13.8704]
_cell_length_c [7.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8(NO)2]
_chemical_formula_sum '[H56 C64 N16 O16]'
_cell_volume [1495.5339]
_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 0.0079 0.0901 0.2519 1.0
H H1 4 0.0194 0.0787 0.6793 1.0
H H2 4 0.0357 0.7226 0.9456 1.0
H H3 4 0.0592 0.0748 0.0833 1.0
H H4 4 0.1080 0.2167 0.2327 1.0
H H5 4 0.1362 0.1606 0.4187 1.0
H H6 4 0.1900 0.7457 0.4890 1.0
H H7 4 0.2235 0.1507 0.1057 1.0
H H8 4 0.2685 0.1819 0.3044 1.0
H H9 4 0.2893 0.6394 0.9129 1.0
H H10 4 0.3232 0.6344 0.4061 1.0
H H11 4 0.3660 0.1181 0.6694 1.0
H H12 4 0.3800 0.1342 0.1929 1.0
H H13 4 0.4859 0.5782 0.8357 1.0
C C14 4 0.0431 0.5899 0.8402 1.0
C C15 4 0.0669 0.0770 0.2168 1.0
C C16 4 0.0759 0.6765 0.9138 1.0
C C17 4 0.1014 0.5186 0.7944 1.0
C C18 4 0.1314 0.1559 0.2858 1.0
C C19 4 0.1679 0.6955 0.9405 1.0
C C20 4 0.1953 0.5379 0.8219 1.0
C C21 4 0.2254 0.1374 0.2358 1.0
C C22 4 0.2271 0.6266 0.8948 1.0
C C23 4 0.2590 0.0362 0.2750 1.0
C C24 4 0.3310 0.5053 0.2874 1.0
C C25 4 0.3621 0.5921 0.3584 1.0
C C26 4 0.3883 0.0589 0.7157 1.0
C C27 4 0.4526 0.6165 0.3585 1.0
C C28 4 0.4766 0.0350 0.7134 1.0
C C29 4 0.4872 0.0542 0.2161 1.0
N N30 4 0.2366 0.0214 0.7910 1.0
N N31 4 0.3410 0.0079 0.2692 1.0
N N32 4 0.3995 0.0768 0.2205 1.0
N N33 4 0.4827 0.7067 0.4437 1.0
O O34 4 0.1858 0.5376 0.3435 1.0
O O35 4 0.2132 0.1037 0.7437 1.0
O O36 4 0.4297 0.7456 0.0177 1.0
O O37 4 0.4382 0.2338 0.0566 1.0
]
|
[0.324,0.25,0.152,0.175,0.268,0.218,0.206,0.308,0.252,0.772,0.517,0.346,0.325,0.317,0.2,0.389,0.489,0.279,0.176,0.455,1.0,0.964,0.949,0.88,0.597,0.554,0.516,0.477,0.455,0.405,0.357,0.308,0.304,0.304,0.299,0.29,0.287,0.281,0.276,0.25]
|
COD
|
2211549
|
C124H114Cl2Li4O8P8Zn2
|
data_[Li8Zn4P16H224C248Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [P2_1/c]
_cell_length_a [13.3526]
_cell_length_b [17.1279]
_cell_length_c [24.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2ZnP4H56C62ClO4]
_chemical_formula_sum '[Li8 Zn4 P16 H224 C248 Cl4 O16]'
_cell_volume [5623.3824]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.4098 0.5182 0.4857 1.0
Li Li1 4 0.4570 0.1358 0.9840 1.0
Zn Zn2 4 0.4609 0.5525 0.6481 1.0
P P3 4 0.3279 0.2006 0.4911 0.411
P P4 4 0.3625 0.6291 0.5818 1.0
P P5 4 0.3706 0.0698 0.8739 1.0
P P6 4 0.4255 0.1801 0.5054 0.589
P P7 4 0.4332 0.0684 0.1020 1.0
H H8 4 0.0198 0.7284 0.0661 1.0
H H9 4 0.0217 0.0714 0.3009 1.0
H H10 4 0.0353 0.5771 0.6429 1.0
H H11 4 0.0355 0.7368 0.7330 1.0
H H12 4 0.0372 0.6415 0.0889 1.0
H H13 4 0.0402 0.5809 0.4812 1.0
H H14 4 0.0478 0.1857 0.1085 1.0
H H15 4 0.0480 0.0687 0.9432 1.0
H H16 4 0.0747 0.1409 0.7522 1.0
H H17 4 0.0774 0.5893 0.3776 1.0
H H18 4 0.0875 0.7373 0.4735 1.0
H H19 4 0.0935 0.5419 0.0356 1.0
H H20 4 0.0987 0.6587 0.2986 1.0
H H21 4 0.1071 0.0087 0.4503 1.0
H H22 4 0.1086 0.0164 0.7267 1.0
H H23 4 0.1108 0.7060 0.8886 1.0
H H24 4 0.1184 0.1027 0.6132 1.0
H H25 4 0.1212 0.1880 0.0275 1.0
H H26 4 0.1225 0.7054 0.6984 1.0
H H27 4 0.1233 0.2244 0.3696 1.0
H H28 4 0.1266 0.5754 0.8783 1.0
H H29 4 0.1287 0.1241 0.1850 1.0
H H30 4 0.1304 0.7002 0.0886 1.0
H H31 4 0.1490 0.7316 0.7603 1.0
H H32 4 0.1573 0.1771 0.2843 1.0
H H33 4 0.1640 0.1395 0.5244 1.0
H H34 4 0.1867 0.0395 0.2852 1.0
H H35 4 0.1958 0.0022 0.9097 1.0
H H36 4 0.2080 0.6001 0.6543 1.0
H H37 4 0.2138 0.6031 0.4916 1.0
H H38 4 0.2164 0.1713 0.9089 1.0
H H39 4 0.2237 0.5935 0.7698 1.0
H H40 4 0.2327 0.6306 0.2488 1.0
H H41 4 0.2348 0.0807 0.6836 1.0
H H42 4 0.2814 0.2342 0.2382 1.0
H H43 4 0.2828 0.1361 0.0230 1.0
H H44 4 0.2895 0.0710 0.1804 1.0
H H45 4 0.3093 0.7327 0.8925 1.0
H H46 4 0.3203 0.6002 0.0306 1.0
H H47 4 0.3329 0.7344 0.0143 1.0
H H48 4 0.3417 0.6822 0.8084 1.0
H H49 4 0.3441 0.5529 0.1204 1.0
H H50 4 0.3495 0.5333 0.2786 1.0
H H51 4 0.3728 0.6382 0.1917 1.0
H H52 4 0.3774 0.1630 0.7785 1.0
H H53 4 0.3787 0.0219 0.5003 1.0
H H54 4 0.3807 0.5751 0.9342 1.0
H H55 4 0.3828 0.7274 0.6761 1.0
H H56 4 0.3859 0.5403 0.8455 1.0
H H57 4 0.3969 0.1862 0.3883 1.0
H H58 4 0.3984 0.1173 0.6805 1.0
H H59 4 0.4031 0.0878 0.3227 1.0
H H60 4 0.4060 0.6645 0.4315 1.0
H H61 4 0.4381 0.1586 0.2013 1.0
H H62 4 0.4449 0.1695 0.6017 1.0
H H63 4 0.4684 0.7360 0.7618 1.0
C C64 4 0.0216 0.1047 0.7437 1.0
C C65 4 0.0225 0.5777 0.5612 1.0
C C66 4 0.0370 0.0216 0.2869 1.0
C C67 4 0.0407 0.0322 0.7280 1.0
C C68 4 0.0664 0.6840 0.0690 1.0
C C69 4 0.0716 0.5830 0.6119 1.0
C C70 4 0.0746 0.5852 0.5167 1.0
C C71 4 0.0798 0.6264 0.7527 1.0
C C72 4 0.0839 0.6573 0.0149 1.0
C C73 4 0.0918 0.7077 0.9698 1.0
C C74 4 0.0943 0.5766 0.0056 1.0
C C75 4 0.0983 0.7068 0.7346 1.0
C C76 4 0.1055 0.5462 0.9555 1.0
C C77 4 0.1065 0.6731 0.9193 1.0
C C78 4 0.1122 0.1629 0.1067 1.0
C C79 4 0.1145 0.5959 0.9128 1.0
C C80 4 0.1336 0.5789 0.3579 1.0
C C81 4 0.1346 0.0017 0.2808 1.0
C C82 4 0.1456 0.6193 0.3108 1.0
C C83 4 0.1559 0.5761 0.7679 1.0
C C84 4 0.1563 0.1654 0.0590 1.0
C C85 4 0.1605 0.1274 0.1523 1.0
C C86 4 0.1743 0.5971 0.6187 1.0
C C87 4 0.1746 0.2478 0.3510 1.0
C C88 4 0.1777 0.5990 0.5228 1.0
C C89 4 0.1870 0.1124 0.6085 1.0
C C90 4 0.1949 0.2197 0.3002 1.0
C C91 4 0.2029 0.5239 0.3764 1.0
C C92 4 0.2120 0.1371 0.5554 1.0
C C93 4 0.2250 0.6028 0.2814 1.0
C C94 4 0.2282 0.6067 0.5743 1.0
C C95 4 0.2295 0.1902 0.8741 1.0
C C96 4 0.2527 0.1349 0.0563 1.0
C C97 4 0.2553 0.1027 0.6512 1.0
C C98 4 0.2563 0.0966 0.1496 1.0
C C99 4 0.2686 0.2469 0.7730 1.0
C C100 4 0.2831 0.5057 0.3472 1.0
C C101 4 0.2948 0.5452 0.2992 1.0
C C102 4 0.3033 0.1556 0.8468 1.0
C C103 4 0.3038 0.1031 0.1021 1.0
C C104 4 0.3175 0.1579 0.5537 1.0
C C105 4 0.3246 0.1851 0.7966 1.0
C C106 4 0.3340 0.6354 0.0601 1.0
C C107 4 0.3409 0.7150 0.0505 1.0
C C108 4 0.3473 0.6074 0.1137 1.0
C C109 4 0.3507 0.1228 0.6496 1.0
C C110 4 0.3594 0.7337 0.5939 1.0
C C111 4 0.3616 0.7456 0.3738 1.0
C C112 4 0.3647 0.6576 0.1555 1.0
C C113 4 0.3708 0.7377 0.1463 1.0
C C114 4 0.3775 0.1517 0.6018 1.0
C C115 4 0.3804 0.7247 0.8237 1.0
C C116 4 0.3826 0.0361 0.4634 1.0
C C117 4 0.3834 0.5216 0.9243 1.0
C C118 4 0.3873 0.1128 0.4500 1.0
C C119 4 0.3881 0.5013 0.8729 1.0
C C120 4 0.3938 0.1328 0.3984 1.0
C C121 4 0.3959 0.0741 0.3594 1.0
C C122 4 0.4186 0.6841 0.3969 1.0
C C123 4 0.4552 0.7434 0.2961 1.0
C C124 4 0.4886 0.1811 0.1817 1.0
C C125 4 0.4946 0.6513 0.3691 1.0
Cl Cl126 4 0.4327 0.5564 0.7358 1.0
O O127 4 0.3675 0.0687 0.9363 1.0
O O128 4 0.4004 0.6153 0.5256 1.0
O O129 4 0.4130 0.2394 0.9886 1.0
O O130 4 0.4594 0.0592 0.0426 1.0
]
|
[0.17,0.28,0.237,0.288,0.252,0.298,0.258,0.35,0.31,0.23,0.339,0.23,0.246,0.16,0.253,0.228,0.301,0.231,0.236,0.381,1.0,0.541,0.475,0.464,0.433,0.423,0.387,0.381,0.354,0.302,0.272,0.26,0.241,0.24,0.24,0.237,0.231,0.203,0.203,0.201]
|
COD
|
1560943
|
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 [P2_1/c]
_cell_length_a [8.7580]
_cell_length_b [8.9860]
_cell_length_c [13.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1025.0839]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.2772 0.6904 0.9987 1.0
P P1 4 0.0072 0.5022 0.1744 1.0
P P2 4 0.2250 0.0520 0.1635 1.0
P P3 4 0.2459 0.0480 0.8353 1.0
P P4 4 0.3133 0.2463 0.5003 1.0
P P5 4 0.4914 0.0066 0.2953 1.0
O O6 4 0.0778 0.6234 0.1145 1.0
O O7 4 0.0845 0.6148 0.8754 1.0
O O8 4 0.0896 0.0813 0.2362 1.0
O O9 4 0.1354 0.0812 0.7433 1.0
O O10 4 0.2057 0.1844 0.0877 1.0
O O11 4 0.2195 0.5909 0.3896 1.0
O O12 4 0.2224 0.1919 0.9003 1.0
O O13 4 0.2302 0.5948 0.6161 1.0
O O14 4 0.2900 0.0845 0.5015 1.0
O O15 4 0.3700 0.0986 0.2261 1.0
O O16 4 0.4090 0.0696 0.7930 1.0
O O17 4 0.4135 0.6147 0.8481 1.0
O O18 4 0.4162 0.6193 0.1507 1.0
O O19 4 0.4673 0.1861 0.0063 1.0
]
|
[0.267,0.462,0.273,0.339,0.342,0.567,0.271,0.564,0.627,0.519,0.518,0.225,0.467,0.903,0.662,0.473,0.648,0.669,0.884,0.377,1.0,0.686,0.597,0.571,0.474,0.438,0.433,0.417,0.414,0.391,0.343,0.336,0.335,0.331,0.321,0.313,0.307,0.294,0.294,0.286]
|
COD
|
2015100
|
C21H22O6
|
data_[H44C42O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0511]
_cell_length_b [10.0953]
_cell_length_c [10.6586]
_cell_angle_alpha [68.8490]
_cell_angle_beta [81.4530]
_cell_angle_gamma [87.4330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H22(C7O2)3]
_chemical_formula_sum '[H44 C42 O12]'
_cell_volume [898.1758]
_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 0.0244 0.2162 0.2474 1.0
H H1 2 0.0488 0.0718 0.5939 1.0
H H2 2 0.0661 0.6833 0.3338 1.0
H H3 2 0.0803 0.6913 0.1137 1.0
H H4 2 0.1090 0.1210 0.9036 1.0
H H5 2 0.1282 0.5855 0.7595 1.0
H H6 2 0.1526 0.9084 0.8159 1.0
H H7 2 0.1661 0.4377 0.9902 1.0
H H8 2 0.1783 0.5035 0.4907 1.0
H H9 2 0.2067 0.0458 0.1051 1.0
H H10 2 0.2298 0.8545 0.4038 1.0
H H11 2 0.2421 0.2753 0.7090 1.0
H H12 2 0.3035 0.3280 0.4275 1.0
H H13 2 0.3200 0.3361 0.2070 1.0
H H14 2 0.3225 0.5135 0.9585 1.0
H H15 2 0.3443 0.0401 0.6412 1.0
H H16 2 0.3866 0.0756 0.2380 1.0
H H17 2 0.3923 0.6124 0.7314 1.0
H H18 2 0.4210 0.7290 0.0856 1.0
H H19 2 0.4772 0.3488 0.7136 1.0
H H20 2 0.4812 0.9939 0.8291 1.0
H H21 2 0.4994 0.8444 0.6380 1.0
C C22 2 0.0792 0.7986 0.7074 1.0
C C23 2 0.1175 0.6130 0.3084 1.0
C C24 2 0.1261 0.6178 0.1763 1.0
C C25 2 0.1447 0.9292 0.7200 1.0
C C26 2 0.1702 0.6676 0.7708 1.0
C C27 2 0.1838 0.5060 0.4020 1.0
C C28 2 0.2020 0.5145 0.1364 1.0
C C29 2 0.2034 0.1522 0.9059 1.0
C C30 2 0.2177 0.5186 0.9928 1.0
C C31 2 0.2317 0.8414 0.4992 1.0
C C32 2 0.2590 0.4018 0.3641 1.0
C C33 2 0.2623 0.1064 0.0263 1.0
C C34 2 0.2683 0.4066 0.2320 1.0
C C35 2 0.2829 0.2433 0.7898 1.0
C C36 2 0.3012 0.9530 0.6407 1.0
C C37 2 0.3303 0.6958 0.6953 1.0
C C38 2 0.4036 0.8276 0.6980 1.0
C C39 2 0.4042 0.1499 0.0310 1.0
C C40 2 0.4228 0.2874 0.7927 1.0
C C41 2 0.4672 0.0945 0.1627 1.0
C C42 2 0.4838 0.2407 0.9132 1.0
O O43 2 0.0532 0.0507 0.6751 1.0
O O44 2 0.0835 0.8209 0.5649 1.0
O O45 2 0.1562 0.6461 0.9106 1.0
O O46 2 0.2927 0.9656 0.5018 1.0
O O47 2 0.3196 0.7225 0.5538 1.0
O O48 2 0.4313 0.8045 0.8318 1.0
]
|
[0.232,0.21,0.362,0.479,0.22,0.116,0.311,0.245,0.308,0.35,0.159,0.237,0.151,0.307,0.22,0.409,0.193,0.27,0.334,0.454,1.0,0.757,0.474,0.439,0.414,0.346,0.337,0.331,0.322,0.301,0.297,0.294,0.28,0.28,0.22,0.217,0.215,0.202,0.194,0.188]
|
COD
|
2210353
|
C12H13ClF3NOS2
|
data_[H52C48S8N4Cl4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6670]
_cell_length_b [9.5850]
_cell_length_c [11.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H13C12S2NClOF3]
_chemical_formula_sum '[H52 C48 S8 N4 Cl4 O4 F12]'
_cell_volume [1533.2776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0048 0.7334 0.9370 1.0
H H1 4 0.0148 0.6249 0.5099 1.0
H H2 4 0.1552 0.2215 0.2968 1.0
H H3 4 0.1557 0.6911 0.6593 1.0
H H4 4 0.1665 0.7232 0.0500 1.0
H H5 4 0.2854 0.1044 0.2675 1.0
H H6 4 0.2964 0.5154 0.8624 1.0
H H7 4 0.2976 0.1523 0.8225 1.0
H H8 4 0.3127 0.0476 0.5786 1.0
H H9 4 0.3184 0.2054 0.6157 1.0
H H10 4 0.3214 0.0745 0.0662 1.0
H H11 4 0.3881 0.0749 0.3715 1.0
H H12 4 0.4077 0.1343 0.5961 1.0
C C13 4 0.0036 0.1026 0.3498 1.0
C C14 4 0.0220 0.7254 0.5176 1.0
C C15 4 0.1268 0.7363 0.0990 1.0
C C16 4 0.1366 0.2253 0.9578 1.0
C C17 4 0.1944 0.2470 0.3819 1.0
C C18 4 0.2877 0.1699 0.8991 1.0
C C19 4 0.2944 0.1784 0.4344 1.0
C C20 4 0.3183 0.0762 0.3514 1.0
C C21 4 0.3255 0.0592 0.9903 1.0
C C22 4 0.3372 0.1377 0.5685 1.0
C C23 4 0.3647 0.5597 0.4762 1.0
C C24 4 0.4020 0.6659 0.5750 1.0
S S25 4 0.0582 0.5112 0.7940 1.0
S S26 4 0.1182 0.5784 0.1723 1.0
N N27 4 0.0411 0.2178 0.4215 1.0
Cl Cl28 4 0.3768 0.6103 0.3419 1.0
O O29 4 0.1632 0.1525 0.0480 1.0
F F30 4 0.3493 0.7178 0.0477 1.0
F F31 4 0.3993 0.6222 0.6796 1.0
F F32 4 0.4930 0.7044 0.5970 1.0
]
|
[0.882,0.198,0.417,0.921,0.31,0.272,0.981,0.842,0.323,0.302,0.925,0.546,0.66,0.285,0.986,0.62,0.968,0.881,0.776,0.986,1.0,0.097,0.075,0.071,0.069,0.064,0.056,0.056,0.055,0.048,0.045,0.041,0.04,0.039,0.035,0.033,0.032,0.031,0.031,0.029]
|
COD
|
2205727
|
C9H8O6Zn
|
data_[Zn4H32C36O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1570]
_cell_length_b [6.7568]
_cell_length_c [18.6484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH8(C3O2)3]
_chemical_formula_sum '[Zn4 H32 C36 O24]'
_cell_volume [958.5856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2919 0.5694 0.7290 1.0
H H1 4 0.0403 0.7049 0.0362 1.0
H H2 4 0.0440 0.1280 0.2570 1.0
H H3 4 0.1050 0.2280 0.2060 1.0
H H4 4 0.1280 0.6749 0.4545 1.0
H H5 4 0.1803 0.0242 0.8645 1.0
H H6 4 0.2240 0.5993 0.0600 1.0
H H7 4 0.3414 0.1876 0.4022 1.0
H H8 4 0.4625 0.1117 0.5309 1.0
C C9 4 0.1192 0.5865 0.1446 1.0
C C10 4 0.1513 0.6840 0.0782 1.0
C C11 4 0.1956 0.5611 0.4702 1.0
C C12 4 0.2261 0.0589 0.9163 1.0
C C13 4 0.2653 0.5127 0.5477 1.0
C C14 4 0.3237 0.2294 0.9385 1.0
C C15 4 0.3688 0.1572 0.0718 1.0
C C16 4 0.3946 0.2255 0.5157 1.0
C C17 4 0.4633 0.2180 0.1537 1.0
O O18 4 0.0617 0.0838 0.6333 1.0
O O19 4 0.1230 0.1342 0.2380 1.0
O O20 4 0.1461 0.6849 0.2056 1.0
O O21 4 0.2374 0.6303 0.6029 1.0
O O22 4 0.4380 0.6337 0.8360 1.0
O O23 4 0.4488 0.1261 0.2097 1.0
]
|
[0.325,0.554,0.318,0.304,0.43,0.544,0.511,0.226,0.53,0.315,0.201,0.503,0.315,0.156,0.621,0.405,0.224,0.796,0.544,0.53,1.0,0.837,0.827,0.682,0.6,0.55,0.521,0.515,0.505,0.423,0.408,0.393,0.379,0.368,0.366,0.366,0.358,0.357,0.346,0.333]
|
COD
|
2237964
|
C15H25N3O3
|
data_[H50C30N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1786]
_cell_length_b [7.3213]
_cell_length_c [16.0420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [H25C15(NO)3]
_chemical_formula_sum '[H50 C30 N6 O6]'
_cell_volume [824.0858]
_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 0.0014 0.6765 0.5520 1.0
H H1 2 0.0221 0.8030 0.3782 1.0
H H2 2 0.0455 0.4800 0.6788 1.0
H H3 2 0.0697 0.0088 0.5106 1.0
H H4 2 0.1067 0.9337 0.7081 1.0
H H5 2 0.1261 0.8576 0.3028 1.0
H H6 2 0.1669 0.9482 0.0353 1.0
H H7 2 0.1760 0.5388 0.2599 1.0
H H8 2 0.1772 0.3677 0.1081 1.0
H H9 2 0.2007 0.1864 0.5130 1.0
H H10 2 0.2264 0.7487 0.7102 1.0
H H11 2 0.2374 0.9573 0.1369 1.0
H H12 2 0.2472 0.1983 0.8089 1.0
H H13 2 0.2757 0.4757 0.3544 1.0
H H14 2 0.2901 0.9277 0.6662 1.0
H H15 2 0.2950 0.8945 0.8436 1.0
H H16 2 0.3449 0.3702 0.0563 1.0
H H17 2 0.3482 0.8164 0.4856 1.0
H H18 2 0.3926 0.5941 0.2989 1.0
H H19 2 0.4187 0.2008 0.7592 1.0
H H20 2 0.4434 0.8638 0.4066 1.0
H H21 2 0.4613 0.1592 0.9399 1.0
H H22 2 0.4716 0.2110 0.1731 1.0
H H23 2 0.4728 0.9981 0.4870 1.0
H H24 2 0.4737 0.8346 0.1066 1.0
C C25 2 0.0465 0.4893 0.9028 1.0
C C26 2 0.0646 0.9052 0.3474 1.0
C C27 2 0.1100 0.1057 0.4761 1.0
C C28 2 0.1318 0.7016 0.0944 1.0
C C29 2 0.1360 0.9103 0.0901 1.0
C C30 2 0.2052 0.0207 0.4089 1.0
C C31 2 0.2346 0.8823 0.7130 1.0
C C32 2 0.2959 0.4987 0.2967 1.0
C C33 2 0.3066 0.4151 0.1085 1.0
C C34 2 0.3408 0.1672 0.2973 1.0
C C35 2 0.3603 0.9395 0.7983 1.0
C C36 2 0.3748 0.1475 0.8085 1.0
C C37 2 0.3833 0.9154 0.4508 1.0
C C38 2 0.4456 0.3404 0.1870 1.0
C C39 2 0.4877 0.7001 0.1097 1.0
N N40 2 0.1875 0.5566 0.8971 1.0
N N41 2 0.3008 0.6153 0.1067 1.0
N N42 2 0.3602 0.3322 0.2627 1.0
O O43 2 0.0215 0.1227 0.9119 1.0
O O44 2 0.2571 0.1828 0.3653 1.0
O O45 2 0.3892 0.0216 0.2710 1.0
]
|
[0.316,0.207,0.195,0.184,0.232,0.141,0.314,0.21,0.429,0.439,0.165,0.346,0.213,0.426,0.302,0.331,0.381,0.342,0.727,0.597,1.0,0.909,0.645,0.592,0.519,0.513,0.439,0.409,0.364,0.323,0.319,0.318,0.268,0.268,0.266,0.266,0.255,0.247,0.209,0.205]
|
COD
|
2210275
|
C28H24N6NiO4
|
data_[Ni4H96C112N24O16]
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 [Aea2]
_cell_length_a [12.4950]
_cell_length_b [18.6720]
_cell_length_c [10.5490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [NiH24C28(N3O2)2]
_chemical_formula_sum '[Ni4 H96 C112 N24 O16]'
_cell_volume [2461.1517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1700 1.0
H H1 8 0.0357 0.1125 0.3885 1.0
H H2 8 0.0582 0.2410 0.2221 1.0
H H3 8 0.0641 0.3365 0.0492 1.0
H H4 8 0.0694 0.3214 0.3850 1.0
H H5 8 0.1070 0.2930 0.6456 1.0
H H6 8 0.1245 0.0213 0.7862 1.0
H H7 8 0.1296 0.4947 0.1454 1.0
H H8 8 0.1535 0.0751 0.6774 1.0
H H9 8 0.1780 0.4375 0.4111 1.0
H H10 8 0.2317 0.1414 0.4841 1.0
H H11 8 0.2403 0.2491 0.2380 1.0
H H12 8 0.2449 0.3606 0.0586 1.0
C C13 8 0.0024 0.3073 0.3558 1.0
C C14 8 0.0039 0.2406 0.7582 1.0
C C15 8 0.0369 0.3980 0.8940 1.0
C C16 8 0.0770 0.1090 0.0117 1.0
C C17 8 0.0886 0.1645 0.9128 1.0
C C18 8 0.0962 0.3666 0.9902 1.0
C C19 8 0.1021 0.2613 0.7135 1.0
C C20 8 0.1607 0.0266 0.7065 1.0
C C21 8 0.1851 0.4565 0.8173 1.0
C C22 8 0.1881 0.1888 0.8705 1.0
C C23 8 0.1932 0.2352 0.7692 1.0
C C24 8 0.2030 0.3813 0.9958 1.0
C C25 8 0.2239 0.0093 0.2227 1.0
C C26 8 0.2493 0.4271 0.9081 1.0
N N27 8 0.0789 0.4419 0.8101 1.0
N N28 8 0.1480 0.0379 0.1589 1.0
N N29 8 0.1684 0.0891 0.0688 1.0
O O30 8 0.0138 0.4180 0.5350 1.0
O O31 8 0.2190 0.1664 0.4220 1.0
]
|
[0.458,0.458,0.521,0.521,0.2,0.66,0.66,0.264,0.264,0.2,0.746,0.746,0.211,0.394,0.394,0.294,0.937,0.294,0.937,0.436,1.0,0.992,0.259,0.25,0.232,0.221,0.221,0.221,0.219,0.218,0.207,0.205,0.16,0.148,0.146,0.141,0.14,0.136,0.135,0.13]
|
COD
|
2212139
|
C20H16N2O7Zn
|
data_[Zn4H64C80N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8540]
_cell_length_b [17.0280]
_cell_length_c [16.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH16C20N2O7]
_chemical_formula_sum '[Zn4 H64 C80 N8 O28]'
_cell_volume [1900.0193]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.2969 0.1814 0.5913 1.0
H H1 4 0.0065 0.1516 0.7860 1.0
H H2 4 0.0394 0.1617 0.9404 1.0
H H3 4 0.0420 0.2340 0.1080 1.0
H H4 4 0.0760 0.7007 0.8786 1.0
H H5 4 0.0945 0.5204 0.4043 1.0
H H6 4 0.2191 0.6595 0.1064 1.0
H H7 4 0.2321 0.5885 0.2273 1.0
H H8 4 0.2356 0.5942 0.9833 1.0
H H9 4 0.2374 0.5222 0.8707 1.0
H H10 4 0.2453 0.0609 0.2595 1.0
H H11 4 0.2566 0.0468 0.7218 1.0
H H12 4 0.2801 0.6918 0.5194 1.0
H H13 4 0.2853 0.1945 0.2815 1.0
H H14 4 0.3148 0.2413 0.4140 1.0
H H15 4 0.3221 0.0843 0.8818 1.0
H H16 4 0.3448 0.5218 0.6208 1.0
C C17 4 0.0750 0.6683 0.5948 1.0
C C18 4 0.0933 0.6625 0.6813 1.0
C C19 4 0.2281 0.5269 0.4007 1.0
C C20 4 0.2300 0.6050 0.1055 1.0
C C21 4 0.2370 0.5631 0.1772 1.0
C C22 4 0.2392 0.5662 0.0322 1.0
C C23 4 0.2509 0.0317 0.3787 1.0
C C24 4 0.2513 0.6847 0.5732 1.0
C C25 4 0.2515 0.0180 0.6733 1.0
C C26 4 0.2537 0.0151 0.5324 1.0
C C27 4 0.2570 0.0810 0.3126 1.0
C C28 4 0.2651 0.0630 0.4574 1.0
C C29 4 0.2806 0.1602 0.3255 1.0
C C30 4 0.2836 0.6758 0.7074 1.0
C C31 4 0.2972 0.1877 0.4051 1.0
C C32 4 0.3406 0.1469 0.0919 1.0
C C33 4 0.3524 0.0312 0.8883 1.0
C C34 4 0.3972 0.6747 0.7890 1.0
C C35 4 0.4612 0.0038 0.1129 1.0
C C36 4 0.4836 0.0811 0.1006 1.0
N N37 4 0.2584 0.0564 0.6027 1.0
N N38 4 0.2893 0.1407 0.4700 1.0
O O39 4 0.0232 0.2226 0.6012 1.0
O O40 4 0.1738 0.1336 0.1121 1.0
O O41 4 0.3100 0.6609 0.8506 1.0
O O42 4 0.3242 0.5971 0.4074 1.0
O O43 4 0.3848 0.6899 0.6410 1.0
O O44 4 0.4011 0.2105 0.0636 1.0
O O45 4 0.4199 0.1862 0.7087 1.0
]
|
[0.232,0.29,0.249,0.367,0.494,0.35,0.44,0.296,0.388,0.228,0.185,0.144,0.309,0.185,0.598,0.188,0.476,0.468,0.19,0.306,1.0,0.823,0.493,0.47,0.362,0.359,0.307,0.278,0.266,0.265,0.255,0.244,0.237,0.23,0.229,0.215,0.205,0.2,0.195,0.182]
|
COD
|
2023210
|
C17H22N6O2
|
data_[H176C136N48O16]
loop_
_atom_type_symbol
_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 [9.9563]
_cell_length_b [15.1596]
_cell_length_c [23.6491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H22C17(N3O)2]
_chemical_formula_sum '[H176 C136 N48 O16]'
_cell_volume [3569.4420]
_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 0.0029 0.3558 0.6922 1.0
H H1 4 0.0130 0.4230 0.9530 1.0
H H2 4 0.0151 0.5499 0.9047 1.0
H H3 4 0.0224 0.7031 0.7447 1.0
H H4 4 0.0230 0.8580 0.6640 1.0
H H5 4 0.0275 0.1323 0.2168 1.0
H H6 4 0.0321 0.9263 0.9050 1.0
H H7 4 0.0376 0.3948 0.1735 1.0
H H8 4 0.0377 0.2294 0.8941 1.0
H H9 4 0.0414 0.6995 0.0518 1.0
H H10 4 0.0478 0.3422 0.5321 1.0
H H11 4 0.0492 0.9314 0.1072 1.0
H H12 4 0.0609 0.2081 0.5688 1.0
H H13 4 0.0646 0.8197 0.4872 1.0
H H14 4 0.0685 0.0919 0.4878 1.0
H H15 4 0.0705 0.5375 0.1168 1.0
H H16 4 0.0761 0.6817 0.1435 1.0
H H17 4 0.0787 0.1840 0.3424 1.0
H H18 4 0.0845 0.1614 0.1288 1.0
H H19 4 0.0850 0.8990 0.5821 1.0
H H20 4 0.0924 0.8090 0.8520 1.0
H H21 4 0.0959 0.2409 0.4283 1.0
H H22 4 0.1085 0.4350 0.6251 1.0
H H23 4 0.1112 0.9825 0.4294 1.0
H H24 4 0.1169 0.9006 0.3390 1.0
H H25 4 0.1256 0.0411 0.2966 1.0
H H26 4 0.1283 0.3736 0.3478 1.0
H H27 4 0.1303 0.1264 0.6685 1.0
H H28 4 0.1316 0.0788 0.9743 1.0
H H29 4 0.1331 0.2187 0.7535 1.0
H H30 4 0.1363 0.2466 0.0445 1.0
H H31 4 0.1470 0.4441 0.7703 1.0
H H32 4 0.1490 0.8770 0.6890 1.0
H H33 4 0.1739 0.4040 0.0422 1.0
H H34 4 0.1797 0.2760 0.6673 1.0
H H35 4 0.1850 0.6180 0.6182 1.0
H H36 4 0.1911 0.3673 0.5550 1.0
H H37 4 0.2051 0.1313 0.4658 1.0
H H38 4 0.2135 0.0394 0.3937 1.0
H H39 4 0.2146 0.2275 0.5798 1.0
H H40 4 0.2220 0.5760 0.6670 1.0
H H41 4 0.2299 0.9976 0.0503 1.0
H H42 4 0.2420 0.2620 0.1930 1.0
H H43 4 0.2450 0.2420 0.2576 1.0
C C44 4 0.0014 0.8292 0.8450 1.0
C C45 4 0.0116 0.1606 0.3681 1.0
C C46 4 0.0152 0.0594 0.3685 1.0
C C47 4 0.0244 0.1951 0.1079 1.0
C C48 4 0.0389 0.9672 0.0756 1.0
C C49 4 0.0391 0.0192 0.3105 1.0
C C50 4 0.0413 0.1879 0.4279 1.0
C C51 4 0.0441 0.3935 0.6096 1.0
C C52 4 0.0470 0.9180 0.3126 1.0
C C53 4 0.0494 0.5480 0.4969 1.0
C C54 4 0.0517 0.6050 0.2720 1.0
C C55 4 0.0520 0.2429 0.0613 1.0
C C56 4 0.0602 0.1689 0.6786 1.0
C C57 4 0.0622 0.1781 0.7428 1.0
C C58 4 0.0756 0.8798 0.2571 1.0
C C59 4 0.0835 0.0945 0.7714 1.0
C C60 4 0.0838 0.4955 0.4495 1.0
C C61 4 0.0839 0.5765 0.8843 1.0
C C62 4 0.0960 0.2556 0.6498 1.0
C C63 4 0.1050 0.3422 0.5653 1.0
C C64 4 0.1155 0.7066 0.3813 1.0
C C65 4 0.1160 0.1124 0.4545 1.0
C C66 4 0.1238 0.2481 0.5867 1.0
C C67 4 0.1259 0.0395 0.4117 1.0
C C68 4 0.1278 0.2451 0.8913 1.0
C C69 4 0.1385 0.0041 0.0433 1.0
C C70 4 0.1633 0.7644 0.4237 1.0
C C71 4 0.1760 0.6169 0.2957 1.0
C C72 4 0.2113 0.6750 0.3431 1.0
C C73 4 0.2197 0.5667 0.8939 1.0
C C74 4 0.2206 0.3802 0.3522 1.0
C C75 4 0.2212 0.4858 0.4393 1.0
C C76 4 0.2381 0.4287 0.0184 1.0
C C77 4 0.2388 0.4382 0.7640 1.0
N N78 4 0.0605 0.7856 0.4582 1.0
N N79 4 0.0651 0.5471 0.2297 1.0
N N80 4 0.0688 0.6313 0.8404 1.0
N N81 4 0.0861 0.0514 0.9998 1.0
N N82 4 0.0997 0.8516 0.2137 1.0
N N83 4 0.1053 0.0305 0.7939 1.0
N N84 4 0.1351 0.5859 0.5325 1.0
N N85 4 0.1592 0.3018 0.8497 1.0
N N86 4 0.1885 0.6596 0.8200 1.0
N N87 4 0.1906 0.4742 0.9744 1.0
N N88 4 0.1937 0.5192 0.2238 1.0
N N89 4 0.2094 0.2086 0.9291 1.0
O O90 4 0.0699 0.9062 0.5462 1.0
O O91 4 0.0916 0.8940 0.6635 1.0
O O92 4 0.2065 0.6279 0.6533 1.0
O O93 4 0.2324 0.2266 0.2225 1.0
]
|
[0.257,0.252,0.252,0.286,0.211,0.305,0.198,0.129,0.364,0.274,0.279,0.276,0.243,0.231,0.276,0.269,0.307,0.307,0.269,0.118,1.0,0.6,0.579,0.542,0.438,0.437,0.309,0.261,0.228,0.228,0.215,0.205,0.205,0.205,0.203,0.19,0.189,0.189,0.189,0.17]
|
COD
|
2229300
|
C33H36O6
|
data_[H72C66O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.9849]
_cell_length_b [11.8327]
_cell_length_c [13.7768]
_cell_angle_alpha [79.8040]
_cell_angle_beta [74.1150]
_cell_angle_gamma [88.0940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H12C11O2]
_chemical_formula_sum '[H72 C66 O12]'
_cell_volume [1386.3314]
_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 0.0139 0.6793 0.0684 1.0
H H1 2 0.0248 0.8402 0.6911 1.0
H H2 2 0.0248 0.6235 0.3329 1.0
H H3 2 0.0309 0.4945 0.5899 1.0
H H4 2 0.0329 0.3713 0.0196 1.0
H H5 2 0.0484 0.4771 0.7041 1.0
H H6 2 0.0660 0.4452 0.9065 1.0
H H7 2 0.1200 0.9932 0.8741 1.0
H H8 2 0.1299 0.7883 0.5514 1.0
H H9 2 0.1373 0.9447 0.0758 1.0
H H10 2 0.1379 0.1476 0.9585 1.0
H H11 2 0.1382 0.1571 0.2259 1.0
H H12 2 0.1909 0.1917 0.0474 1.0
H H13 2 0.1966 0.5232 0.1472 1.0
H H14 2 0.2223 0.4718 0.4419 1.0
H H15 2 0.2523 0.2892 0.6371 1.0
H H16 2 0.2540 0.8026 0.3791 1.0
H H17 2 0.2562 0.0171 0.7042 1.0
H H18 2 0.2569 0.8622 0.1986 1.0
H H19 2 0.2581 0.6673 0.8723 1.0
H H20 2 0.2669 0.6249 0.1847 1.0
H H21 2 0.2791 0.6022 0.7096 1.0
H H22 2 0.2967 0.5869 0.3666 1.0
H H23 2 0.3181 0.1580 0.9508 1.0
H H24 2 0.3199 0.3888 0.0078 1.0
H H25 2 0.3207 0.0027 0.4532 1.0
H H26 2 0.3278 0.7938 0.9629 1.0
H H27 2 0.3427 0.4634 0.8958 1.0
H H28 2 0.3601 0.5083 0.1729 1.0
H H29 2 0.3611 0.0236 0.5546 1.0
H H30 2 0.3720 0.6284 0.5330 1.0
H H31 2 0.3738 0.4656 0.3493 1.0
H H32 2 0.3962 0.0273 0.2986 1.0
H H33 2 0.4031 0.3712 0.6041 1.0
H H34 2 0.4434 0.3510 0.9115 1.0
H H35 2 0.4978 0.9492 0.8762 1.0
C C36 2 0.0163 0.5402 0.3385 1.0
C C37 2 0.0624 0.3675 0.9463 1.0
C C38 2 0.0713 0.0277 0.8233 1.0
C C39 2 0.0755 0.1436 0.4678 1.0
C C40 2 0.0756 0.8740 0.3245 1.0
C C41 2 0.0776 0.8193 0.5016 1.0
C C42 2 0.0821 0.0905 0.6438 1.0
C C43 2 0.0830 0.9357 0.1464 1.0
C C44 2 0.0840 0.1873 0.2886 1.0
C C45 2 0.0859 0.3163 0.2631 1.0
C C46 2 0.1505 0.8281 0.3997 1.0
C C47 2 0.1518 0.0411 0.7224 1.0
C C48 2 0.1533 0.8874 0.2191 1.0
C C49 2 0.1587 0.1010 0.5372 1.0
C C50 2 0.1757 0.4915 0.3023 1.0
C C51 2 0.2164 0.1922 0.9735 1.0
C C52 2 0.2197 0.3142 0.9175 1.0
C C53 2 0.2570 0.5414 0.1920 1.0
C C54 2 0.2759 0.5051 0.3710 1.0
C C55 2 0.3231 0.0612 0.4960 1.0
C C56 2 0.3290 0.7285 0.8372 1.0
C C57 2 0.3420 0.3855 0.9346 1.0
C C58 2 0.3482 0.6644 0.6741 1.0
C C59 2 0.3612 0.2938 0.6390 1.0
C C60 2 0.3692 0.8038 0.8907 1.0
C C61 2 0.3695 0.2733 0.7487 1.0
C C62 2 0.3925 0.7412 0.7296 1.0
C C63 2 0.4043 0.6790 0.5699 1.0
C C64 2 0.4375 0.1559 0.4327 1.0
C C65 2 0.4653 0.0901 0.2650 1.0
C C66 2 0.4720 0.8961 0.8388 1.0
C C67 2 0.4903 0.2312 0.4823 1.0
C C68 2 0.4991 0.8324 0.6763 1.0
O O69 2 0.0233 0.3655 0.2005 1.0
O O70 2 0.1526 0.1404 0.3675 1.0
O O71 2 0.1625 0.3648 0.3147 1.0
O O72 2 0.2456 0.3174 0.8057 1.0
O O73 2 0.4495 0.2087 0.5886 1.0
O O74 2 0.4743 0.2264 0.7777 1.0
]
|
[0.27,0.216,0.22,0.284,0.272,0.554,0.35,0.281,0.362,0.242,0.454,0.206,0.252,0.357,0.872,0.438,0.422,0.429,0.281,0.213,1.0,0.784,0.524,0.445,0.268,0.2,0.184,0.182,0.181,0.175,0.159,0.149,0.14,0.139,0.132,0.128,0.127,0.126,0.124,0.124]
|
COD
|
2222527
|
C10H12N2NiO6S2
|
data_[Ni1H12C10S2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4030]
_cell_length_b [7.3090]
_cell_length_c [7.6020]
_cell_angle_alpha [96.7840]
_cell_angle_beta [95.1400]
_cell_angle_gamma [107.7090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH12C10S2(NO3)2]
_chemical_formula_sum '[Ni1 H12 C10 S2 N2 O6]'
_cell_volume [333.5625]
_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 0.0000 0.0000 1.0
H H1 2 0.0660 0.7156 0.0522 1.0
H H2 2 0.0857 0.1920 0.4721 1.0
H H3 2 0.1377 0.0841 0.1873 1.0
H H4 2 0.1594 0.6405 0.9190 1.0
H H5 2 0.2287 0.7934 0.6631 1.0
H H6 2 0.2630 0.6809 0.3753 1.0
C C7 2 0.2257 0.1933 0.4472 1.0
C C8 2 0.2579 0.1289 0.2770 1.0
C C9 2 0.3684 0.7986 0.6344 1.0
C C10 2 0.3869 0.7310 0.4613 1.0
C C11 2 0.4053 0.2601 0.5805 1.0
S S12 2 0.3703 0.3282 0.8117 1.0
N N13 2 0.4591 0.1289 0.2369 1.0
O O14 2 0.1653 0.3862 0.7920 1.0
O O15 2 0.1697 0.7401 0.9900 1.0
O O16 2 0.3059 0.1287 0.8709 1.0
]
|
[0.298,0.302,0.163,0.249,0.32,0.401,0.677,0.511,0.492,0.593,0.613,0.303,0.57,0.32,0.538,0.557,0.223,0.496,0.292,0.536,1.0,0.755,0.736,0.514,0.458,0.39,0.372,0.354,0.333,0.331,0.324,0.314,0.308,0.287,0.287,0.279,0.279,0.258,0.257,0.248]
|
COD
|
2015736
|
C24H28ClO2PPd
|
data_[P8H224Pd8C192Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.3919]
_cell_length_b [18.3124]
_cell_length_c [17.3748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH28PdC24ClO2]
_chemical_formula_sum '[P8 H224 Pd8 C192 Cl8 O16]'
_cell_volume [4579.1325]
_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
[
P P0 8 0.1643 0.6943 0.0719 1.0
H H1 8 0.0063 0.7285 0.7999 1.0
H H2 8 0.0108 0.1037 0.0386 1.0
H H3 8 0.0158 0.6011 0.6927 1.0
H H4 8 0.0193 0.1699 0.4499 1.0
H H5 8 0.0419 0.1499 0.2024 1.0
H H6 8 0.0427 0.0501 0.9201 1.0
H H7 8 0.0648 0.0956 0.4194 1.0
H H8 8 0.0659 0.1670 0.3663 1.0
H H9 8 0.0722 0.6121 0.9544 1.0
H H10 8 0.0801 0.7097 0.4550 1.0
H H11 8 0.0885 0.1395 0.6443 1.0
Pd Pd12 8 0.0935 0.6096 0.1418 1.0
H H13 8 0.1032 0.5814 0.8262 1.0
H H14 8 0.1043 0.7078 0.6873 1.0
H H15 8 0.1395 0.0560 0.1727 1.0
H H16 8 0.1431 0.6572 0.2979 1.0
H H17 8 0.1566 0.1944 0.8352 1.0
H H18 8 0.1822 0.5263 0.4619 1.0
H H19 8 0.1852 0.5446 0.5948 1.0
H H20 8 0.1877 0.2269 0.9631 1.0
H H21 8 0.1968 0.0661 0.2911 1.0
H H22 8 0.1995 0.5360 0.3022 1.0
H H23 8 0.2063 0.0241 0.5971 1.0
H H24 8 0.2113 0.0012 0.4629 1.0
H H25 8 0.2154 0.6471 0.3671 1.0
H H26 8 0.2307 0.1728 0.5907 1.0
H H27 8 0.2380 0.0841 0.4817 1.0
H H28 8 0.2388 0.6220 0.7676 1.0
H H29 8 0.2474 0.6864 0.2893 1.0
C C30 8 0.0059 0.0931 0.9225 1.0
C C31 8 0.0130 0.6248 0.5073 1.0
C C32 8 0.0285 0.6235 0.6444 1.0
C C33 8 0.0301 0.1394 0.4044 1.0
C C34 8 0.0517 0.2418 0.6782 1.0
C C35 8 0.0670 0.6881 0.5034 1.0
C C36 8 0.0806 0.1858 0.1794 1.0
C C37 8 0.0815 0.6866 0.6412 1.0
C C38 8 0.1015 0.7192 0.5703 1.0
C C39 8 0.1078 0.1892 0.6452 1.0
C C40 8 0.1273 0.6293 0.9304 1.0
C C41 8 0.1459 0.6108 0.8542 1.0
C C42 8 0.1649 0.1653 0.1474 1.0
C C43 8 0.1888 0.6729 0.9713 1.0
C C44 8 0.1919 0.0853 0.1508 1.0
C C45 8 0.1924 0.2092 0.6132 1.0
C C46 8 0.2082 0.6478 0.3110 1.0
C C47 8 0.2119 0.1779 0.8595 1.0
C C48 8 0.2226 0.2183 0.1134 1.0
C C49 8 0.2261 0.6350 0.8194 1.0
C C50 8 0.2304 0.1971 0.9356 1.0
C C51 8 0.2342 0.5144 0.5704 1.0
C C52 8 0.2372 0.5753 0.2784 1.0
C C53 8 0.2425 0.5331 0.4871 1.0
Cl Cl54 8 0.0187 0.5212 0.2195 1.0
O O55 8 0.2106 0.0623 0.0762 1.0
O O56 8 0.2251 0.5734 0.1952 1.0
]
|
[0.275,0.148,0.218,0.215,0.351,0.127,0.324,0.553,0.359,0.197,0.139,0.48,0.125,0.402,0.489,0.453,0.219,0.625,0.472,0.226,1.0,0.715,0.708,0.707,0.588,0.518,0.469,0.457,0.452,0.45,0.398,0.398,0.397,0.382,0.379,0.368,0.363,0.36,0.358,0.348]
|
COD
|
2234875
|
C16H22Cl2N2Pd
|
data_[H44Pd2C32N4Cl4]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3150]
_cell_length_b [8.0810]
_cell_length_c [7.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H22PdC16(NCl)2]
_chemical_formula_sum '[H44 Pd2 C32 N4 Cl4]'
_cell_volume [830.2275]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0246 0.0762 0.8228 1.0
H H1 4 0.0807 0.0104 0.6787 1.0
H H2 4 0.0903 0.5837 0.3698 1.0
H H3 4 0.1009 0.1529 0.3282 1.0
H H4 4 0.1550 0.6121 0.8973 1.0
H H5 4 0.2382 0.6358 0.0822 1.0
H H6 4 0.2633 0.5514 0.5016 1.0
H H7 4 0.2633 0.6342 0.8862 1.0
H H8 4 0.3815 0.5302 0.1918 1.0
H H9 4 0.3911 0.1170 0.1410 1.0
H H10 4 0.4382 0.1189 0.7567 1.0
Pd Pd11 2 0.5000 0.0000 0.5000 1.0
C C12 4 0.0835 0.0239 0.8099 1.0
C C13 4 0.1603 0.1995 0.3916 1.0
C C14 4 0.1686 0.1303 0.9001 1.0
C C15 4 0.2219 0.5877 0.9583 1.0
C C16 4 0.2358 0.0945 0.4726 1.0
C C17 4 0.2558 0.0642 0.9939 1.0
C C18 4 0.3227 0.1660 0.5653 1.0
C C19 4 0.3321 0.1643 0.0765 1.0
N N20 4 0.4044 0.0647 0.6530 1.0
Cl Cl21 4 0.4451 0.7325 0.4834 1.0
]
|
[0.142,0.171,0.567,0.577,0.417,0.577,0.46,0.222,0.342,0.677,0.408,0.209,0.46,0.284,0.53,0.478,0.141,0.519,0.405,0.55,1.0,0.734,0.723,0.419,0.392,0.391,0.387,0.362,0.36,0.332,0.332,0.329,0.301,0.277,0.259,0.256,0.251,0.238,0.237,0.235]
|
COD
|
2223356
|
C15H15N3O4
|
data_[H60C60N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5860]
_cell_length_b [5.0020]
_cell_length_c [19.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H15C15N3O4]
_chemical_formula_sum '[H60 C60 N12 O16]'
_cell_volume [1417.5908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_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 0.0301 0.6290 0.2103 1.0
H H1 4 0.0924 0.2481 0.5131 1.0
H H2 4 0.1428 0.5438 0.7380 1.0
H H3 4 0.1510 0.1341 0.9263 1.0
H H4 4 0.2066 0.5161 0.3274 1.0
H H5 4 0.2439 0.7380 0.5729 1.0
H H6 4 0.2483 0.0197 0.1674 1.0
H H7 4 0.3082 0.0102 0.7533 1.0
H H8 4 0.3455 0.5822 0.9404 1.0
H H9 4 0.3642 0.1702 0.0802 1.0
H H10 4 0.3956 0.5757 0.5417 1.0
H H11 4 0.4231 0.5602 0.6223 1.0
H H12 4 0.4476 0.5578 0.4236 1.0
H H13 4 0.4789 0.0460 0.2654 1.0
H H14 4 0.4933 0.2107 0.5341 1.0
C C15 4 0.0695 0.0050 0.6246 1.0
C C16 4 0.0733 0.6553 0.1827 1.0
C C17 4 0.1337 0.5272 0.0816 1.0
C C18 4 0.1399 0.6499 0.6992 1.0
C C19 4 0.1981 0.2372 0.4357 1.0
C C20 4 0.2004 0.7316 0.1001 1.0
C C21 4 0.2031 0.6136 0.6568 1.0
C C22 4 0.2547 0.1098 0.8352 1.0
C C23 4 0.2643 0.2186 0.3910 1.0
C C24 4 0.3158 0.1243 0.7910 1.0
C C25 4 0.3380 0.0331 0.4030 1.0
C C26 4 0.3875 0.1940 0.3027 1.0
C C27 4 0.3991 0.0219 0.3593 1.0
C C28 4 0.4133 0.0420 0.0805 1.0
C C29 4 0.4978 0.6853 0.4238 1.0
N N30 4 0.0023 0.7071 0.8886 1.0
N N31 4 0.1341 0.1258 0.5252 1.0
N N32 4 0.2018 0.0839 0.4873 1.0
O O33 4 0.0097 0.6463 0.4398 1.0
O O34 4 0.0547 0.7336 0.8481 1.0
O O35 4 0.4480 0.1841 0.2587 1.0
O O36 4 0.4748 0.6437 0.8653 1.0
]
|
[0.422,0.44,0.412,0.203,0.852,0.412,0.45,0.923,0.405,0.65,0.228,0.463,0.878,0.66,0.86,0.422,0.67,0.642,0.41,0.316,1.0,0.551,0.308,0.27,0.212,0.198,0.194,0.161,0.136,0.118,0.108,0.098,0.091,0.088,0.087,0.086,0.08,0.078,0.075,0.073]
|
COD
|
2103658
|
C13H20N2O5
|
data_[H160C104N16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4478]
_cell_length_b [11.7644]
_cell_length_c [25.9024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H20C13N2O5]
_chemical_formula_sum '[H160 C104 N16 O40]'
_cell_volume [2816.4027]
_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 0.0176 0.2198 0.3085 1.0
H H1 4 0.0375 0.5645 0.7718 1.0
H H2 4 0.0398 0.0280 0.3460 1.0
H H3 4 0.0468 0.1248 0.2382 1.0
H H4 4 0.0966 0.6853 0.2939 1.0
H H5 4 0.1019 0.0423 0.6484 1.0
H H6 4 0.1159 0.1207 0.7266 1.0
H H7 4 0.1326 0.1903 0.0601 1.0
H H8 4 0.1363 0.0352 0.9245 1.0
H H9 4 0.1382 0.7352 0.7216 1.0
H H10 4 0.1385 0.1750 0.5690 1.0
H H11 4 0.1401 0.2152 0.9767 1.0
H H12 4 0.1435 0.6193 0.5336 1.0
H H13 4 0.1442 0.1496 0.4856 1.0
H H14 4 0.1470 0.0550 0.8330 1.0
H H15 4 0.1548 0.6486 0.1495 1.0
H H16 4 0.1729 0.6263 0.3795 1.0
H H17 4 0.1932 0.5798 0.9625 1.0
H H18 4 0.2210 0.1510 0.8646 1.0
H H19 4 0.2337 0.5964 0.8768 1.0
H H20 4 0.3264 0.2393 0.6625 1.0
H H21 4 0.3280 0.6780 0.6098 1.0
H H22 4 0.3289 0.2215 0.7919 1.0
H H23 4 0.3290 0.6012 0.2929 1.0
H H24 4 0.3398 0.0272 0.7736 1.0
H H25 4 0.3406 0.5283 0.1924 1.0
H H26 4 0.3421 0.0675 0.1692 1.0
H H27 4 0.3515 0.2091 0.4582 1.0
H H28 4 0.3529 0.0829 0.0724 1.0
H H29 4 0.3535 0.5629 0.8148 1.0
H H30 4 0.3590 0.6561 0.2146 1.0
H H31 4 0.3707 0.0811 0.5973 1.0
H H32 4 0.3740 0.1065 0.9903 1.0
H H33 4 0.3746 0.0511 0.5137 1.0
H H34 4 0.3793 0.6209 0.6912 1.0
H H35 4 0.4753 0.6195 0.9784 1.0
H H36 4 0.4762 0.6733 0.4902 1.0
H H37 4 0.4836 0.6543 0.8956 1.0
H H38 4 0.4840 0.6760 0.6225 1.0
H H39 4 0.4943 0.6445 0.4081 1.0
C C40 4 0.0576 0.6366 0.2631 1.0
C C41 4 0.0608 0.5095 0.1716 1.0
C C42 4 0.0629 0.0478 0.7249 1.0
C C43 4 0.0776 0.6962 0.2126 1.0
C C44 4 0.1526 0.6046 0.4557 1.0
C C45 4 0.1538 0.6608 0.5031 1.0
C C46 4 0.1703 0.7217 0.0054 1.0
C C47 4 0.1710 0.6590 0.0564 1.0
C C48 4 0.1711 0.6651 0.4115 1.0
C C49 4 0.1848 0.6602 0.9609 1.0
C C50 4 0.1869 0.7176 0.9143 1.0
C C51 4 0.1884 0.2400 0.5564 1.0
C C52 4 0.1919 0.2223 0.4983 1.0
C C53 4 0.2852 0.5447 0.2659 1.0
C C54 4 0.2969 0.5876 0.2113 1.0
C C55 4 0.3335 0.2039 0.2784 1.0
C C56 4 0.3337 0.1878 0.2252 1.0
C C57 4 0.3381 0.1269 0.3693 1.0
C C58 4 0.3399 0.1105 0.3118 1.0
C C59 4 0.3426 0.0786 0.2055 1.0
C C60 4 0.3492 0.0010 0.2921 1.0
C C61 4 0.3521 0.5140 0.7391 1.0
C C62 4 0.4078 0.1535 0.0696 1.0
C C63 4 0.4167 0.1467 0.5833 1.0
C C64 4 0.4207 0.1704 0.0123 1.0
C C65 4 0.4229 0.1240 0.5256 1.0
N N66 4 0.1330 0.5256 0.2692 1.0
N N67 4 0.1489 0.6154 0.1816 1.0
N N68 4 0.3348 0.2494 0.0891 1.0
N N69 4 0.3472 0.2201 0.4934 1.0
O O70 4 0.1321 0.0102 0.9546 1.0
O O71 4 0.1477 0.1017 0.8625 1.0
O O72 4 0.1693 0.5546 0.0570 1.0
O O73 4 0.1736 0.7219 0.0970 1.0
O O74 4 0.2045 0.6631 0.8693 1.0
O O75 4 0.3141 0.0441 0.3966 1.0
O O76 4 0.3229 0.2190 0.6933 1.0
O O77 4 0.3607 0.2272 0.3884 1.0
O O78 4 0.3666 0.6222 0.7224 1.0
O O79 4 0.4043 0.6328 0.6237 1.0
]
|
[0.227,0.429,0.236,0.211,0.391,0.316,0.225,0.184,0.535,0.66,0.469,0.241,0.43,0.268,0.324,0.426,0.155,0.437,0.433,0.393,1.0,0.88,0.753,0.643,0.556,0.441,0.384,0.331,0.303,0.299,0.256,0.238,0.221,0.209,0.202,0.199,0.192,0.181,0.164,0.154]
|
COD
|
2213617
|
C14H15N5O
|
data_[H120C112N40O8]
loop_
_atom_type_symbol
_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 [10.0730]
_cell_length_b [15.5940]
_cell_length_c [17.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H15C14N5O]
_chemical_formula_sum '[H120 C112 N40 O8]'
_cell_volume [2775.4176]
_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 0.0075 0.3207 0.5156 1.0
H H1 4 0.0075 0.4417 0.2721 1.0
H H2 4 0.0111 0.0616 0.0181 1.0
H H3 4 0.0162 0.6896 0.2084 1.0
H H4 4 0.0224 0.4645 0.6348 1.0
H H5 4 0.0419 0.0338 0.3873 1.0
H H6 4 0.0480 0.8968 0.0899 1.0
H H7 4 0.0588 0.6163 0.3175 1.0
H H8 4 0.0609 0.3837 0.0451 1.0
H H9 4 0.0670 0.5761 0.7245 1.0
H H10 4 0.0746 0.1128 0.7927 1.0
H H11 4 0.0841 0.9163 0.4695 1.0
H H12 4 0.0920 0.6857 0.6389 1.0
H H13 4 0.0946 0.8096 0.3794 1.0
H H14 4 0.1014 0.3137 0.6559 1.0
H H15 4 0.1057 0.5027 0.1200 1.0
H H16 4 0.1242 0.9980 0.8695 1.0
H H17 4 0.1278 0.6001 0.5973 1.0
H H18 4 0.1310 0.1781 0.4181 1.0
H H19 4 0.1340 0.8961 0.3402 1.0
H H20 4 0.1459 0.2560 0.8991 1.0
H H21 4 0.1522 0.2496 0.1544 1.0
H H22 4 0.1525 0.7821 0.8994 1.0
H H23 4 0.1813 0.7209 0.1268 1.0
H H24 4 0.2170 0.7323 0.7684 1.0
H H25 4 0.2257 0.4202 0.8490 1.0
H H26 4 0.2276 0.7553 0.5152 1.0
H H27 4 0.2309 0.5912 0.8833 1.0
H H28 4 0.2347 0.0639 0.6111 1.0
H H29 4 0.2432 0.8936 0.6368 1.0
C C30 4 0.0006 0.0815 0.8143 1.0
C C31 4 0.0031 0.3937 0.7737 1.0
C C32 4 0.0133 0.9142 0.4324 1.0
C C33 4 0.0184 0.0949 0.5318 1.0
C C34 4 0.0296 0.5046 0.0864 1.0
C C35 4 0.0473 0.9928 0.8367 1.0
C C36 4 0.0556 0.6324 0.6198 1.0
C C37 4 0.0609 0.3962 0.2570 1.0
C C38 4 0.0610 0.1089 0.0033 1.0
C C39 4 0.0611 0.8650 0.3633 1.0
C C40 4 0.0804 0.8363 0.9927 1.0
C C41 4 0.1028 0.6735 0.2198 1.0
C C42 4 0.1133 0.8815 0.0553 1.0
C C43 4 0.1282 0.6306 0.2852 1.0
C C44 4 0.1338 0.2155 0.9372 1.0
C C45 4 0.1389 0.2907 0.1917 1.0
C C46 4 0.1403 0.3716 0.7553 1.0
C C47 4 0.1573 0.1168 0.5175 1.0
C C48 4 0.1693 0.3285 0.6890 1.0
C C49 4 0.1754 0.8137 0.9421 1.0
C C50 4 0.1878 0.5456 0.9841 1.0
C C51 4 0.1950 0.1629 0.4536 1.0
C C52 4 0.2005 0.6929 0.1719 1.0
C C53 4 0.2020 0.9455 0.7349 1.0
C C54 4 0.2031 0.2086 0.0011 1.0
C C55 4 0.2106 0.3012 0.2546 1.0
C C56 4 0.2431 0.3917 0.8039 1.0
C C57 4 0.2439 0.9050 0.0679 1.0
N N58 4 0.0421 0.1518 0.9387 1.0
N N59 4 0.0425 0.6154 0.9062 1.0
N N60 4 0.0427 0.3520 0.1930 1.0
N N61 4 0.0562 0.8684 0.6649 1.0
N N62 4 0.0644 0.5530 0.0177 1.0
N N63 4 0.0819 0.9404 0.7716 1.0
N N64 4 0.1579 0.1413 0.0430 1.0
N N65 4 0.1621 0.3683 0.2956 1.0
N N66 4 0.1691 0.5854 0.9165 1.0
N N67 4 0.1829 0.9010 0.6706 1.0
O O68 4 0.1985 0.0173 0.2565 1.0
O O69 4 0.2134 0.4892 0.5093 1.0
]
|
[0.253,0.223,0.253,0.337,0.195,0.21,0.234,0.322,0.203,0.258,0.298,0.126,0.24,0.273,0.179,0.848,0.272,0.275,0.364,0.266,1.0,0.679,0.548,0.381,0.268,0.219,0.149,0.141,0.135,0.121,0.116,0.108,0.106,0.101,0.091,0.083,0.075,0.075,0.073,0.072]
|
COD
|
2235094
|
C26H28O4
|
data_[H112C104O16]
loop_
_atom_type_symbol
_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 [16.8289]
_cell_length_b [10.5919]
_cell_length_c [11.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H14C13O2]
_chemical_formula_sum '[H112 C104 O16]'
_cell_volume [2014.5839]
_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 0.0097 0.0828 0.3537 1.0
H H1 8 0.0528 0.3865 0.4354 1.0
H H2 8 0.0595 0.2808 0.3420 1.0
H H3 8 0.0750 0.4887 0.1002 1.0
H H4 8 0.0759 0.3449 0.1332 1.0
H H5 8 0.1085 0.0936 0.5205 1.0
H H6 8 0.1722 0.2644 0.9654 1.0
H H7 8 0.1844 0.3005 0.4643 1.0
H H8 8 0.1864 0.4460 0.4394 1.0
H H9 8 0.1888 0.0816 0.0790 1.0
H H10 8 0.1997 0.4819 0.7261 1.0
H H11 8 0.2008 0.2543 0.2717 1.0
H H12 8 0.2087 0.4132 0.1325 1.0
H H13 8 0.2302 0.1520 0.6746 1.0
C C14 8 0.0325 0.0947 0.8031 1.0
C C15 8 0.0429 0.0134 0.3746 1.0
C C16 8 0.0478 0.4585 0.2672 1.0
C C17 8 0.0772 0.3651 0.3674 1.0
C C18 8 0.0811 0.3123 0.7600 1.0
C C19 8 0.0837 0.1983 0.8376 1.0
C C20 8 0.0916 0.4284 0.1635 1.0
C C21 8 0.1017 0.0198 0.4760 1.0
C C22 8 0.1405 0.1939 0.9417 1.0
C C23 8 0.1502 0.0846 0.0105 1.0
C C24 8 0.1691 0.3649 0.4046 1.0
C C25 8 0.1835 0.4334 0.2001 1.0
C C26 8 0.2120 0.3398 0.3001 1.0
O O27 8 0.0706 0.4176 0.8218 1.0
O O28 8 0.0878 0.3057 0.6569 1.0
]
|
[0.931,0.744,0.756,0.409,0.821,0.565,0.898,0.739,0.564,0.779,0.712,0.854,0.869,0.97,0.896,0.846,0.837,0.866,0.797,0.762,1.0,0.769,0.752,0.742,0.726,0.72,0.685,0.684,0.683,0.656,0.639,0.619,0.617,0.575,0.566,0.557,0.527,0.516,0.512,0.504]
|
COD
|
2207766
|
C28H52N4O22P4
|
data_[P8H104C56N8O44.0]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.5706]
_cell_length_b [18.4117]
_cell_length_c [8.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H26C14N2O11]
_chemical_formula_sum '[P8 H104 C56 N8 O44.0]'
_cell_volume [2117.9980]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3959 0.0550 0.3628 1.0
P P1 4 0.4364 0.6008 0.8871 1.0
H H2 4 0.0211 0.2265 0.0790 1.0
H H3 4 0.0352 0.5740 0.0598 1.0
H H4 4 0.0475 0.0866 0.8387 1.0
H H5 4 0.1001 0.1147 0.3521 1.0
H H6 4 0.1050 0.0298 0.3674 1.0
H H7 4 0.1138 0.7215 0.3028 1.0
H H8 4 0.1161 0.5685 0.5656 1.0
H H9 4 0.1364 0.7338 0.9716 1.0
H H10 4 0.1626 0.0703 0.2501 1.0
H H11 4 0.1782 0.2331 0.0624 1.0
H H12 4 0.1905 0.5863 0.0348 1.0
H H13 4 0.1969 0.7229 0.8323 1.0
H H14 4 0.2027 0.0806 0.8211 1.0
H H15 4 0.2694 0.5807 0.5386 1.0
H H16 4 0.3086 0.1347 0.5958 1.0
H H17 4 0.3234 0.2102 0.6466 1.0
H H18 4 0.3367 0.1532 0.7740 1.0
H H19 4 0.3452 0.6050 0.1629 1.0
H H20 4 0.3670 0.1770 0.1270 1.0
H H21 4 0.3683 0.6284 0.3386 1.0
H H22 4 0.3716 0.5518 0.2969 1.0
H H23 4 0.4040 0.0490 0.9940 1.0
H H24 4 0.4040 0.7489 0.9710 1.0
H H25 4 0.4260 0.6890 0.5670 1.0
H H26 4 0.4379 0.2130 0.0750 1.0
H H27 4 0.4543 0.0590 0.8680 1.0
C C28 4 0.0183 0.1803 0.7084 1.0
C C29 4 0.0574 0.2345 0.6271 1.0
C C30 4 0.0599 0.5706 0.3155 1.0
C C31 4 0.0736 0.1229 0.7820 1.0
C C32 4 0.0822 0.5756 0.1562 1.0
C C33 4 0.1052 0.0703 0.2922 1.0
C C34 4 0.1308 0.5724 0.4586 1.0
C C35 4 0.1351 0.7325 0.8520 1.0
C C36 4 0.1514 0.2305 0.6174 1.0
C C37 4 0.1661 0.1192 0.7720 1.0
C C38 4 0.1751 0.5831 0.1414 1.0
C C39 4 0.2049 0.1732 0.6885 1.0
C C40 4 0.2221 0.5797 0.4427 1.0
C C41 4 0.2437 0.5858 0.2827 1.0
N N42 4 0.3030 0.1672 0.6749 1.0
N N43 4 0.3418 0.5935 0.2689 1.0
O O44 4 0.0285 0.0642 0.1546 1.0
O O45 4 0.0735 0.6770 0.7769 1.0
O O46 4 0.3201 0.1077 0.3472 0.45
O O47 4 0.3385 0.0462 0.5036 0.55
O O48 4 0.3484 0.0853 0.1994 0.55
O O49 4 0.3711 0.6449 0.9563 1.0
O O50 4 0.3763 0.5199 0.8929 0.45
O O51 4 0.3782 0.2087 0.0551 1.0
O O52 4 0.4030 0.0445 0.8903 1.0
O O53 4 0.4131 0.5309 0.8065 0.55
O O54 4 0.4256 0.6081 0.6883 0.45
O O55 4 0.4276 0.7088 0.4727 1.0
O O56 4 0.4633 0.0670 0.2336 0.45
O O57 4 0.4666 0.0803 0.5464 0.45
O O58 4 0.4930 0.0808 0.4228 0.55
O O59 4 0.4996 0.1436 0.7067 0.55
]
|
[0.282,0.419,0.164,0.51,0.127,0.397,0.394,0.286,0.966,0.23,0.252,0.25,0.392,0.277,0.568,0.272,0.408,0.163,0.107,0.472,1.0,0.865,0.603,0.488,0.46,0.388,0.38,0.355,0.348,0.34,0.334,0.328,0.325,0.324,0.299,0.278,0.278,0.275,0.253,0.238]
|
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