35_fer_tobacco.cif

data_35_PM
_symmetry_space_group_name_H-M	'P1'
_cell_length_a	28.572461
_cell_length_b	28.572461
_cell_length_c	28.572461
_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	0.000303	0.954388	0.990192
C2	C	0.954455	0.965517	0.982772
C3	C	0.938601	0.010596	0.984032
X4	C	0.968139	0.046330	0.993306
C5	C	0.013603	0.035095	0.002476
C6	C	0.030087	0.990052	0.000236
C7	C	0.858278	0.018891	0.010036
C8	C	0.927296	0.938043	0.975457
C9	C	0.083915	0.982772	0.007621
C10	C	0.046747	0.074189	0.019276
H11	H	0.066521	0.088678	0.989877
H12	H	0.071386	0.062149	0.045840
H13	H	0.028337	0.102748	0.036670
C14	C	0.112824	0.944763	0.981687
H15	H	0.119964	0.915049	0.004646
H16	H	0.147333	0.958378	0.972517
H17	H	0.096270	0.932794	0.949418
H18	H	0.091300	0.980182	0.045070
H19	H	0.102150	0.013921	0.995301
H20	H	0.874833	0.023230	0.044230
H21	H	0.840849	0.984872	0.008041
H22	H	0.832344	0.046575	0.004926
O23	O	0.892892	0.022320	0.972972
N24	N	0.901572	0.908470	0.983402

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1	C2	0.04776	. A
X1	C6	0.04754	. A
C2	C3	0.04780	. A
C2	C8	0.03932	. A
C3	X4	0.04728	. A
C3	O23	0.04847	. A
X4	C5	0.04772	. A
C5	C6	0.04802	. A
C5	C10	0.05394	. A
C6	C9	0.05482	. A
C7	H20	0.03824	. A
C7	H21	0.03828	. A
C7	H22	0.03828	. A
C7	O23	0.05083	. A
C8	N24	0.03999	. A
C9	C14	0.05434	. A
C9	H18	0.03826	. A
C9	H19	0.03814	. A
C10	H11	0.03828	. A
C10	H12	0.03818	. A
C10	H13	0.03817	. A
C14	H15	0.03822	. A
C14	H16	0.03821	. A
C14	H17	0.03819	. A