49_fer_tobacco.cif

data_49_PM
_symmetry_space_group_name_H-M	'P1'
_cell_length_a	44.123010
_cell_length_b	44.123010
_cell_length_c	44.123010
_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	0.009937	0.899404	0.000637
C2	C	0.983239	0.914045	0.002609
C3	C	0.980632	0.944097	0.001159
C4	C	0.006197	0.961571	0.998371
C5	C	0.033575	0.946613	0.994155
C6	C	0.035184	0.916085	0.996105
C7	C	0.002639	0.990808	0.009114
H8	H	0.958263	0.954432	0.002473
H9	H	0.962139	0.901602	0.005374
Cl10	Cl	0.070472	0.898837	0.991889
C11	C	0.053361	0.961458	0.989305
C12	C	0.986616	0.011182	0.993453
C13	C	0.986820	0.040985	0.002564
H14	H	0.974128	0.004610	0.973214
H15	H	0.015489	0.997901	0.028967
C16	C	0.959351	0.055740	0.002337
C17	C	0.958716	0.085996	0.001771
X18	C	0.983987	0.102813	0.001499
C19	C	0.010753	0.088398	0.001657
C20	C	0.012815	0.058187	0.002133
H21	H	0.936642	0.096988	0.001544
H22	H	0.938251	0.043025	0.002586
H23	H	0.034958	0.047354	0.002269
H24	H	0.031785	0.101271	0.001431
N25	N	0.074053	0.976597	0.993385

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1	C2	0.03051	. A
X1	C6	0.03060	. A
C2	C3	0.03020	. A
C2	H9	0.02465	. A
C3	C4	0.03109	. A
C3	H8	0.02468	. A
C4	C5	0.03148	. A
C4	C7	0.03135	. A
C5	C6	0.03063	. A
C5	C11	0.02521	. A
C6	Cl10	0.03950	. A
C7	C12	0.03028	. A
C7	H15	0.02469	. A
C11	N25	0.02596	. A
C12	C13	0.03117	. A
C12	H14	0.02467	. A
C13	C16	0.03118	. A
C13	C20	0.03117	. A
C16	C17	0.03027	. A
C16	H22	0.02464	. A
C17	X18	0.03036	. A
C17	H21	0.02466	. A
X18	C19	0.03040	. A
C19	C20	0.03029	. A
C19	H24	0.02466	. A
C20	H23	0.02465	. A