48_fer_tobacco.cif

data_48_PM
_symmetry_space_group_name_H-M	'P1'
_cell_length_a	39.256518
_cell_length_b	39.256518
_cell_length_c	39.256518
_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	0.001388	0.903653	0.998974
C2	C	0.971864	0.920465	0.000834
C3	C	0.970692	0.954370	0.003152
C4	C	0.999554	0.973272	0.003458
C5	C	0.029434	0.956103	0.002439
C6	C	0.029969	0.922019	0.999815
N7	N	0.999859	0.006616	0.006336
F8	F	0.939487	0.968330	0.006362
H9	H	0.947792	0.906735	0.000885
H10	H	0.054424	0.909104	0.998389
C11	C	0.063823	0.974240	0.002260
N12	N	0.979633	0.020449	0.984811
C13	C	0.965037	0.054023	0.995255
C14	C	0.991428	0.083266	0.996911
X15	N	0.975507	0.117452	0.998134
N16	N	0.950059	0.107033	0.992300
N17	N	0.945499	0.073255	0.989269
H18	H	0.008801	0.082171	0.975080
H19	H	0.006839	0.079827	0.019888
H20	H	0.950212	0.051271	0.018895
H21	H	0.062295	0.000299	0.992581
H22	H	0.081986	0.960841	0.986008
H23	H	0.074420	0.975208	0.027963

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1	C2	0.03403	. A
X1	C6	0.03398	. A
C2	C3	0.03400	. A
C2	H9	0.02771	. A
C3	C4	0.03450	. A
C3	F8	0.03434	. A
C4	C5	0.03448	. A
C4	N7	0.03347	. A
C5	C6	0.03419	. A
C5	C11	0.03888	. A
C6	H10	0.02769	. A
N7	N12	0.03262	. A
C11	H21	0.02784	. A
C11	H22	0.02781	. A
C11	H23	0.02782	. A
N12	C13	0.03807	. A
C13	C14	0.03943	. A
C13	N17	0.02806	. A
C13	H20	0.02804	. A
C14	X15	0.03773	. A
C14	H18	0.02792	. A
C14	H19	0.02788	. A
X15	N16	0.02811	. A
N16	N17	0.03422	. A