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56_fer_tobacco.cif
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56_fer_tobacco.cif
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data_56_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 48.763173
_cell_length_b 48.763173
_cell_length_c 48.763173
_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 0.017128 0.888693 0.998571
C2 C 0.992253 0.899726 0.001626
C3 C 0.987577 0.926734 0.002836
C4 C 0.008494 0.945293 0.000601
C5 C 0.033554 0.933707 0.997525
C6 C 0.037943 0.906555 0.996561
C7 C 0.005767 0.973511 0.001524
N8 N 0.961041 0.932107 0.007840
H9 H 0.974555 0.886232 0.003882
Br10 Br 0.075020 0.895973 0.991557
H11 H 0.051847 0.945970 0.994961
H12 H 0.955627 0.940269 0.026256
H13 H 0.949844 0.942156 0.993362
C14 C 0.981425 0.986534 0.999658
C15 C 0.978472 0.013542 0.001626
C16 C 0.999656 0.030501 0.005051
C17 C 0.024326 0.018525 0.006343
C18 C 0.027218 0.991086 0.004538
C19 C 0.993647 0.061570 0.008230
H20 H 0.957657 0.021416 0.000416
H21 H 0.962250 0.976485 0.995679
H22 H 0.048135 0.983950 0.006692
H23 H 0.042536 0.031034 0.009399
C24 C 0.015303 0.083697 0.000744
X25 C 0.998651 0.107875 0.987702
N26 N 0.969818 0.098872 0.988112
N27 N 0.969736 0.069280 0.991332
H28 H 0.970925 0.061775 0.971891
H29 H 0.959667 0.106173 0.004825
H30 H 0.029904 0.075699 0.985733
H31 H 0.005111 0.109803 0.966333
H32 H 0.026746 0.090095 0.018914
H33 H 0.988172 0.065158 0.029680
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02738 . A
X1 C6 0.02750 . A
C2 C3 0.02744 . A
C2 H9 0.02237 . A
C3 C4 0.02805 . A
C3 N8 0.02753 . A
C4 C5 0.02778 . A
C4 C7 0.02836 . A
C5 C6 0.02752 . A
C5 H11 0.02217 . A
C6 Br10 0.03888 . A
C7 C14 0.02767 . A
C7 C18 0.02789 . A
N8 H12 0.02086 . A
N8 H13 0.02088 . A
C14 C15 0.02724 . A
C14 H21 0.02201 . A
C15 C16 0.02735 . A
C15 H20 0.02229 . A
C16 C17 0.02745 . A
C16 C19 0.03180 . A
C17 C18 0.02765 . A
C17 H23 0.02230 . A
C18 H22 0.02221 . A
C19 C24 0.03185 . A
C19 N27 0.03028 . A
C19 H33 0.02243 . A
C24 X25 0.03212 . A
C24 H30 0.02242 . A
C24 H32 0.02241 . A
X25 N26 0.03021 . A
X25 H31 0.02241 . A
N26 N27 0.02977 . A
N26 H29 0.02087 . A
N27 H28 0.02087 . A