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0_fer_tobacco.cif
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0_fer_tobacco.cif
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data_0_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 61.883946
_cell_length_b 61.883946
_cell_length_c 61.883946
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
X1 C 0.999822 0.880975 0.002148
C2 C 0.980317 0.890234 0.000823
C3 C 0.978120 0.911192 0.997639
C4 C 0.995232 0.924055 0.994892
C5 C 0.015124 0.915055 0.995603
C6 C 0.017710 0.893773 0.000289
N7 N 0.992938 0.944691 0.991725
H8 H 0.961783 0.917705 0.996750
H9 H 0.965483 0.880894 0.002115
C10 C 0.038345 0.886857 0.003117
C11 C 0.032770 0.927416 0.992129
C12 C 0.052630 0.919854 0.994375
C13 C 0.055410 0.899525 0.000273
H14 H 0.031575 0.944222 0.987313
H15 H 0.066511 0.930325 0.991806
H16 H 0.071617 0.893223 0.002697
H17 H 0.042821 0.870907 0.008434
N18 N 0.980705 0.952916 0.006284
C19 C 0.982192 0.973777 0.004345
C20 C 0.963609 0.984168 0.001485
C21 C 0.963124 0.005207 0.997768
C22 C 0.981222 0.016874 0.996282
C23 C 0.000339 0.006694 0.998997
C24 C 0.000630 0.985654 0.004184
C25 C 0.019827 0.015840 0.996718
N26 N 0.038539 0.006775 0.000273
N27 N 0.038539 0.987529 0.008401
C28 C 0.020005 0.977526 0.009371
C29 C 0.977102 0.040855 0.992436
H30 H 0.947401 0.012786 0.995587
H31 H 0.021265 0.031838 0.990287
H32 H 0.020845 0.961286 0.015883
H33 H 0.948387 0.975345 0.001792
C34 C 0.993051 0.057789 0.001420
N35 N 0.981966 0.078748 0.001291
N36 N 0.974452 0.074482 0.985584
N37 N 0.966841 0.055430 0.992743
C38 C 0.986846 0.099836 0.002649
H39 H 0.007368 0.059341 0.991046
H40 H 0.998383 0.053669 0.017806
H41 H 0.961346 0.043941 0.000031
C42 C 0.975631 0.135548 0.003634
X43 C 0.996089 0.142448 0.002487
C44 C 0.011957 0.127695 0.002083
H45 H 0.028828 0.132510 0.001259
H46 H 0.962138 0.146827 0.004087
H47 H 0.954269 0.109515 0.004345
H48 H 0.020457 0.094988 0.001404
C49 C 0.971107 0.114605 0.003747
C50 C 0.007336 0.106655 0.002164
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02163 . A
X1 C6 0.02207 . A
C2 C3 0.02131 . A
C2 H9 0.01758 . A
C3 C4 0.02158 . A
C3 H8 0.01761 . A
C4 C5 0.02185 . A
C4 N7 0.02100 . A
C5 C6 0.02194 . A
C5 C11 0.02182 . A
C6 C10 0.02195 . A
N7 N18 0.02072 . A
C10 C13 0.02144 . A
C10 H17 0.01740 . A
C11 C12 0.02137 . A
C11 H14 0.01752 . A
C12 C13 0.02135 . A
C12 H15 0.01758 . A
C13 H16 0.01756 . A
N18 C19 0.02100 . A
C19 C20 0.02148 . A
C19 C24 0.02193 . A
C20 C21 0.02137 . A
C20 H33 0.01760 . A
C21 C22 0.02158 . A
C21 H30 0.01759 . A
C22 C23 0.02183 . A
C22 C29 0.02463 . A
C23 C24 0.02167 . A
C23 C25 0.02165 . A
C24 C28 0.02164 . A
C25 N26 0.02109 . A
C25 H31 0.01730 . A
N26 N27 0.02089 . A
N27 C28 0.02108 . A
C28 H32 0.01752 . A
C29 C34 0.02494 . A
C29 N37 0.01783 . A
C29 H41 0.01776 . A
C34 N35 0.02371 . A
C34 H39 0.01775 . A
C34 H40 0.01772 . A
N35 N36 0.01793 . A
N35 C38 0.02169 . A
N36 N37 0.02173 . A
C38 C49 0.02161 . A
C38 C50 0.02160 . A
C42 X43 0.02162 . A
C42 H46 0.01759 . A
C42 C49 0.02143 . A
X43 C44 0.02167 . A
C44 H45 0.01756 . A
C44 C50 0.02154 . A
H47 C49 0.01760 . A
H48 C50 0.01757 . A