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29_fer_tobacco.cif
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29_fer_tobacco.cif
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data_29_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 48.892763
_cell_length_b 48.892763
_cell_length_c 48.892763
_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 0.014167 0.888510 0.998436
C2 C 0.990196 0.900863 0.995409
C3 C 0.987599 0.928107 0.994775
C4 C 0.009770 0.945185 0.997536
C5 C 0.034231 0.931809 0.000993
C6 C 0.035909 0.904443 0.001197
C7 C 0.007643 0.973512 0.997434
N8 N 0.961460 0.935204 0.989785
H9 H 0.971911 0.888326 0.993057
H10 H 0.055789 0.894973 0.004470
Cl11 Cl 0.065688 0.945778 0.009501
H12 H 0.952133 0.948907 0.002343
H13 H 0.947511 0.920028 0.986819
C14 C 0.984367 0.986623 0.004143
C15 C 0.982097 0.013764 0.005370
C16 C 0.002877 0.030555 0.000175
C17 C 0.026296 0.018570 0.992832
C18 C 0.028402 0.991061 0.991339
C19 C 0.997805 0.061296 0.005758
H20 H 0.962483 0.021965 0.011894
H21 H 0.966123 0.976437 0.010933
H22 H 0.047873 0.983902 0.983874
H23 H 0.044212 0.030985 0.988353
C24 C 0.016069 0.085778 0.997127
X25 C 0.997130 0.109340 0.007845
N26 N 0.969109 0.099523 0.001893
N27 N 0.970930 0.070377 0.995716
H28 H 0.955692 0.061276 0.006597
H29 H 0.962994 0.108113 0.983956
H30 H 0.035990 0.085533 0.007272
H31 H 0.999707 0.110158 0.030077
H32 H 0.018871 0.086658 0.974956
H33 H 0.996966 0.062442 0.028134
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02714 . A
X1 C6 0.02710 . A
C2 C3 0.02737 . A
C2 H9 0.02229 . A
C3 C4 0.02812 . A
C3 N8 0.02754 . A
C4 C5 0.02809 . A
C4 C7 0.02841 . A
C5 C6 0.02742 . A
C5 Cl11 0.03545 . A
C6 H10 0.02226 . A
C7 C14 0.02754 . A
C7 C18 0.02786 . A
N8 H12 0.02080 . A
N8 H13 0.02082 . A
C14 C15 0.02726 . A
C14 H21 0.02197 . A
C15 C16 0.02722 . A
C15 H20 0.02224 . A
C16 C17 0.02731 . A
C16 C19 0.03165 . A
C17 C18 0.02763 . A
C17 H23 0.02225 . A
C18 H22 0.02205 . A
C19 C24 0.03174 . A
C19 N27 0.03009 . A
C19 H33 0.02242 . A
C24 X25 0.03207 . A
C24 H30 0.02236 . A
C24 H32 0.02236 . A
X25 N26 0.03028 . A
X25 H31 0.02240 . A
N26 N27 0.02985 . A
N26 H29 0.02081 . A
N27 H28 0.02082 . A