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43_fer_tobacco.cif
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43_fer_tobacco.cif
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data_43_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 52.174687
_cell_length_b 52.174687
_cell_length_c 52.174687
_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 0.014479 0.878012 0.997577
C2 C 0.991479 0.888208 0.002234
C3 C 0.988777 0.913527 0.004611
C4 C 0.008863 0.929665 0.002215
C5 C 0.031633 0.918817 0.997098
C6 C 0.034374 0.893920 0.994644
C7 C 0.006736 0.955406 0.004208
H8 H 0.969419 0.920197 0.008137
H9 H 0.974728 0.875980 0.004457
H10 H 0.053732 0.887442 0.990428
H11 H 0.049515 0.928994 0.995143
C12 C 0.985116 0.967212 0.011722
C13 C 0.983142 0.992684 0.011875
C14 C 0.002500 0.007921 0.004477
C15 C 0.024369 0.996000 0.998382
C16 C 0.026400 0.970873 0.998152
C17 C 0.001043 0.033662 0.001544
H18 H 0.965221 0.000408 0.018928
H19 H 0.968345 0.956786 0.018104
H20 H 0.044819 0.964510 0.991252
H21 H 0.041159 0.005909 0.991099
C22 C 0.979194 0.046446 0.995315
C23 C 0.980267 0.071496 0.990102
C24 C 0.002864 0.084510 0.992459
C25 C 0.024675 0.072148 0.999436
C26 C 0.022950 0.047232 0.003633
C27 C 0.005950 0.109369 0.999474
H28 H 0.963362 0.081769 0.983509
C29 C 0.952993 0.034563 0.989565
H30 H 0.040833 0.038607 0.009843
H31 H 0.043056 0.081904 0.001429
X32 C 0.987473 0.120466 0.013427
H33 H 0.970262 0.110078 0.019254
H34 H 0.022260 0.120332 0.992459
H35 H 0.954507 0.015875 0.980289
H36 H 0.941800 0.046331 0.976398
H37 H 0.941704 0.032742 0.007122
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02559 . A
X1 C6 0.02564 . A
C2 C3 0.02557 . A
C2 H9 0.02086 . A
C3 C4 0.02588 . A
C3 H8 0.02078 . A
C4 C5 0.02574 . A
C4 C7 0.02591 . A
C5 C6 0.02517 . A
C5 H11 0.02067 . A
C6 H10 0.02084 . A
C7 C12 0.02575 . A
C7 C16 0.02574 . A
C12 C13 0.02555 . A
C12 H19 0.02075 . A
C13 C14 0.02572 . A
C13 H18 0.02075 . A
C14 C15 0.02564 . A
C14 C17 0.02595 . A
C15 C16 0.02521 . A
C15 H21 0.02081 . A
C16 H20 0.02067 . A
C17 C22 0.02607 . A
C17 C26 0.02585 . A
C22 C23 0.02561 . A
C22 C29 0.02934 . A
C23 C24 0.02618 . A
C23 H28 0.02085 . A
C24 C25 0.02602 . A
C24 C27 0.02601 . A
C25 C26 0.02533 . A
C25 H31 0.02090 . A
C26 H30 0.02080 . A
C27 X32 0.02568 . A
C27 H34 0.02087 . A
C29 H35 0.02092 . A
C29 H36 0.02091 . A
C29 H37 0.02095 . A
X32 H33 0.02093 . A