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6_fer_tobacco.cif
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6_fer_tobacco.cif
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data_6_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 45.415860
_cell_length_b 45.415860
_cell_length_c 45.415860
_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 0.997446 0.872100 0.985668
C2 C 0.972124 0.885333 0.979393
C3 C 0.969416 0.914266 0.981947
C4 C 0.991038 0.931660 0.992560
C5 C 0.016822 0.917238 0.000201
C6 C 0.020786 0.888394 0.993661
C7 C 0.984961 0.961386 0.995158
H8 H 0.948300 0.923029 0.974945
H9 H 0.952902 0.872672 0.972743
C10 C 0.047384 0.875601 0.997074
C11 C 0.038291 0.928314 0.017750
C12 C 0.064119 0.915257 0.022285
C13 C 0.069359 0.889252 0.010417
O14 O 0.032456 0.951367 0.033955
H15 H 0.080765 0.925539 0.036113
H16 H 0.090387 0.878287 0.013654
H17 H 0.051546 0.853164 0.989786
H18 H 0.014444 0.956718 0.023122
C19 C 0.957460 0.969687 0.002381
C20 C 0.950436 0.997188 0.009272
C21 C 0.970143 0.019207 0.010726
C22 C 0.998305 0.011280 0.003966
C23 C 0.004734 0.983911 0.993309
C24 C 0.960454 0.046752 0.018895
H25 H 0.927206 0.000865 0.013698
H26 H 0.939559 0.954054 0.004759
C27 C 0.031553 0.979639 0.981309
C28 C 0.021292 0.029358 0.009338
C29 C 0.048353 0.023302 0.000047
C30 C 0.053175 0.999060 0.984611
H31 H 0.018518 0.049791 0.021317
H32 H 0.066210 0.038694 0.004252
H33 H 0.074996 0.994370 0.975958
H34 H 0.036859 0.959404 0.969793
C35 C 0.939669 0.047061 0.040121
C36 C 0.929826 0.071501 0.052517
X37 C 0.940549 0.097594 0.044987
C38 C 0.961599 0.098739 0.024113
C39 C 0.970385 0.073835 0.009493
H40 H 0.912828 0.069674 0.069317
H41 H 0.930729 0.027024 0.049611
C42 C 0.987449 0.078107 0.985030
C43 C 0.974282 0.124765 0.017948
C44 C 0.993681 0.127451 0.996479
C45 C 0.999339 0.104552 0.979503
H46 H 0.969570 0.144560 0.030476
H47 H 0.003809 0.148677 0.991988
H48 H 0.013696 0.108361 0.960809
C49 C 0.015391 0.056529 0.943701
H50 H 0.036045 0.060184 0.955547
H51 H 0.012088 0.073880 0.927385
H52 H 0.016338 0.035215 0.932559
O53 O 0.990928 0.056154 0.964354
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02925 . A
X1 C6 0.02957 . A
C2 C3 0.02917 . A
C2 H9 0.02396 . A
C3 C4 0.02971 . A
C3 H8 0.02391 . A
C4 C5 0.03052 . A
C4 C7 0.03045 . A
C5 C6 0.02984 . A
C5 C11 0.02986 . A
C6 C10 0.02971 . A
C7 C19 0.02962 . A
C7 C23 0.03003 . A
C10 C13 0.02911 . A
C10 H17 0.02396 . A
C11 C12 0.02929 . A
C11 O14 0.02878 . A
C12 C13 0.02906 . A
C12 H15 0.02396 . A
C13 H16 0.02394 . A
O14 H18 0.02169 . A
C19 C20 0.02921 . A
C19 H26 0.02389 . A
C20 C21 0.02959 . A
C20 H25 0.02393 . A
C21 C22 0.03003 . A
C21 C24 0.03032 . A
C22 C23 0.03007 . A
C22 C28 0.02973 . A
C23 C27 0.02969 . A
C24 C35 0.02971 . A
C24 C39 0.03034 . A
C27 C30 0.02925 . A
C27 H34 0.02388 . A
C28 C29 0.02925 . A
C28 H31 0.02385 . A
C29 C30 0.02914 . A
C29 H32 0.02395 . A
C30 H33 0.02394 . A
C35 C36 0.02912 . A
C35 H41 0.02391 . A
C36 X37 0.02920 . A
C36 H40 0.02397 . A
X37 C38 0.02967 . A
C38 C39 0.03018 . A
C38 C43 0.02960 . A
C39 C42 0.03013 . A
C42 C45 0.02952 . A
C42 O53 0.03036 . A
C43 C44 0.02906 . A
C43 H46 0.02390 . A
C44 C45 0.02906 . A
C44 H47 0.02394 . A
C45 H48 0.02388 . A
C49 H50 0.02409 . A
C49 H51 0.02405 . A
C49 H52 0.02407 . A
C49 O53 0.03202 . A