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67_fer_tobacco.cif
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67_fer_tobacco.cif
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data_67_PM
_symmetry_space_group_name_H-M 'P1'
_cell_length_a 51.555399
_cell_length_b 51.555399
_cell_length_c 51.555399
_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 0.010892 0.910351 0.999550
C2 C 0.988469 0.924200 0.996583
C3 C 0.986006 0.950754 0.997165
C4 C 0.005888 0.969258 0.000423
C5 C 0.028329 0.953761 0.003818
C6 C 0.030890 0.927013 0.003391
C7 C 0.003444 0.996162 0.992063
C8 C 0.965717 0.957911 0.994837
H9 H 0.970469 0.913396 0.993537
N10 N 0.054612 0.917062 0.007328
H11 H 0.046019 0.964720 0.007309
H12 H 0.063418 0.907558 0.992432
H13 H 0.057521 0.905851 0.023331
C14 C 0.998575 0.018759 0.006126
C15 C 0.991049 0.048241 0.996311
H16 H 0.996946 0.016606 0.027055
H17 H 0.003832 0.998741 0.971134
N18 N 0.945564 0.964778 0.988572
C19 C 0.007207 0.074951 0.000986
X20 C 0.988120 0.099623 0.006824
N21 N 0.963487 0.086375 0.999667
N22 N 0.966241 0.058502 0.006999
H23 H 0.950180 0.049095 0.000326
H24 H 0.961760 0.085987 0.979999
H25 H 0.020532 0.072468 0.017260
H26 H 0.987752 0.102203 0.027869
H27 H 0.018922 0.078869 0.983762
H28 H 0.988159 0.046806 0.975343
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1 C2 0.02652 . A
X1 C6 0.02631 . A
C2 C3 0.02667 . A
C2 H9 0.02121 . A
C3 C4 0.02736 . A
C3 C8 0.02164 . A
C4 C5 0.02748 . A
C4 C7 0.02828 . A
C5 C6 0.02687 . A
C5 H11 0.02110 . A
C6 N10 0.02602 . A
C7 C14 0.02706 . A
C7 H17 0.02109 . A
C8 N18 0.02219 . A
N10 H12 0.01974 . A
N10 H13 0.01975 . A
C14 C15 0.03197 . A
C14 H16 0.02110 . A
C15 C19 0.03156 . A
C15 N22 0.02890 . A
C15 H28 0.02121 . A
C19 X20 0.03173 . A
C19 H25 0.02118 . A
C19 H27 0.02120 . A
X20 N21 0.02887 . A
X20 H26 0.02121 . A
N21 N22 0.02895 . A
N21 H24 0.01975 . A
N22 H23 0.01977 . A