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26_fer_tobacco.cif
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26_fer_tobacco.cif
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data_26_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 42.140625
_cell_length_b 42.140625
_cell_length_c 42.140625
_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 0.028315 0.904496 0.996870
C2 C 0.997205 0.905682 0.989276
C3 C 0.981780 0.933613 0.984768
C4 C 0.997940 0.961211 0.985124
C5 C 0.029003 0.959550 0.989514
C6 C 0.042885 0.932355 0.996704
C7 C 0.981756 0.994006 0.985836
C8 C 0.945924 0.933779 0.981706
H9 H 0.983061 0.884112 0.989941
O10 O 0.064503 0.937576 0.017278
H11 H 0.043004 0.981049 0.992338
C12 C 0.003303 0.023051 0.994639
N13 N 0.983773 0.050602 0.004298
N14 N 0.965857 0.045619 0.985764
N15 N 0.964908 0.013844 0.988707
C16 C 0.998628 0.082448 0.000097
H17 H 0.018562 0.017380 0.014929
H18 H 0.018823 0.029103 0.974540
H19 H 0.962488 0.992582 0.003253
C20 C 0.031234 0.090302 0.015166
X21 N 0.025871 0.116667 0.037448
N22 N 0.009354 0.101645 0.051307
N23 N 0.994571 0.090801 0.024895
H24 H 0.044285 0.069989 0.025607
H25 H 0.046777 0.098940 0.996158
H26 H 0.981092 0.101764 0.001948
H27 H 0.936313 0.910073 0.977933
H28 H 0.938259 0.948847 0.962034
H29 H 0.935269 0.943152 0.003491
H30 H 0.045258 0.945763 0.028431
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.03205 . A
X1 C6 0.03144 . A
C2 C3 0.03222 . A
C2 H9 0.02580 . A
C3 C4 0.03198 . A
C3 C8 0.03599 . A
C4 C5 0.03142 . A
C4 C7 0.03658 . A
C5 C6 0.03137 . A
C5 H11 0.02581 . A
C6 O10 0.03030 . A
C7 C12 0.03722 . A
C7 N15 0.02619 . A
C7 H19 0.02601 . A
C8 H27 0.02586 . A
C8 H28 0.02594 . A
C8 H29 0.02600 . A
O10 H30 0.02370 . A
C12 N13 0.03512 . A
C12 H17 0.02601 . A
C12 H18 0.02610 . A
N13 N14 0.02625 . A
N13 C16 0.03539 . A
N14 N15 0.03192 . A
C16 C20 0.03677 . A
C16 N23 0.02648 . A
C16 H26 0.02615 . A
C20 X21 0.03493 . A
C20 H24 0.02631 . A
C20 H25 0.02603 . A
X21 N22 0.02628 . A
N22 N23 0.03215 . A