16_fer_tobacco.cif

data_16_PM
_symmetry_space_group_name_H-M	'P1'
_cell_length_a	38.246175
_cell_length_b	38.246175
_cell_length_c	38.246175
_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	0.024212	0.922248	0.010659
C2	C	0.993255	0.937413	0.020071
C3	C	0.987686	0.971795	0.015862
C4	C	0.011218	0.993758	0.002135
C5	C	0.042410	0.979169	0.994526
C6	C	0.048842	0.944498	0.998762
C7	C	0.000707	0.032246	0.990918
H8	H	0.962219	0.981496	0.023366
C9	C	0.933981	0.917724	0.013273
F10	F	0.080375	0.931817	0.989506
C11	C	0.090441	0.015172	0.007704
H12	H	0.918973	0.894663	0.021013
H13	H	0.940570	0.915737	0.985506
H14	H	0.918320	0.941152	0.017954
O15	O	0.965697	0.919189	0.034112
H16	H	0.112169	0.028690	0.995049
H17	H	0.075329	0.033841	0.023235
H18	H	0.100743	0.994621	0.024752
O19	O	0.068269	0.999850	0.981087
O20	O	0.011165	0.063674	0.010946
C21	C	0.956912	0.079597	0.986918
C22	C	0.961121	0.039567	0.986055
H23	H	0.945433	0.029317	0.007521
H24	H	0.946139	0.089637	0.962445
H25	H	0.939472	0.087075	0.008306
H26	H	0.951447	0.028559	0.961556
H27	H	0.006564	0.097586	0.968171
X28	C	0.993778	0.094056	0.993481
H29	H	0.012551	0.035854	0.965112

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1	C2	0.03573	. A
X1	C6	0.03526	. A
C2	C3	0.03508	. A
C2	O15	0.03590	. A
C3	C4	0.03499	. A
C3	H8	0.02827	. A
C4	C5	0.03527	. A
C4	C7	0.04144	. A
C5	C6	0.03552	. A
C5	O19	0.03574	. A
C6	F10	0.03522	. A
C7	O20	0.03871	. A
C7	C22	0.04055	. A
C7	H29	0.02862	. A
C9	H12	0.02858	. A
C9	H13	0.02861	. A
C9	H14	0.02857	. A
C9	O15	0.03798	. A
C11	H16	0.02855	. A
C11	H17	0.02860	. A
C11	H18	0.02862	. A
C11	O19	0.03788	. A
O20	X28	0.03912	. A
C21	C22	0.04026	. A
C21	H24	0.02856	. A
C21	H25	0.02859	. A
C21	X28	0.04014	. A
C22	H23	0.02849	. A
C22	H26	0.02855	. A
H27	X28	0.02857	. A