28_fer_tobacco.cif

data_28_PM
_symmetry_space_group_name_H-M	'P1'
_cell_length_a	42.342514
_cell_length_b	42.342514
_cell_length_c	42.342514
_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	0.010903	0.911014	0.988640
C2	C	0.980508	0.919918	0.992939
C3	C	0.972148	0.950856	0.992986
C4	C	0.993379	0.973812	0.986491
C5	C	0.022121	0.964365	0.977729
C6	C	0.030836	0.934537	0.982098
C7	C	0.987640	0.009450	0.992702
C8	C	0.947563	0.955745	0.000779
H9	H	0.963268	0.902158	0.000260
O10	O	0.049352	0.935009	0.005526
H11	H	0.040708	0.981912	0.975226
H12	H	0.027128	0.934891	0.014595
C13	C	0.017232	0.029808	0.001960
N14	N	0.007786	0.062234	0.011572
N15	N	0.989601	0.051204	0.026640
N16	N	0.978005	0.027918	0.008526
C17	C	0.015674	0.093077	0.014997
H18	H	0.031781	0.018212	0.020287
H19	H	0.032442	0.032122	0.981177
H20	H	0.974226	0.020644	0.973762
X21	C	0.994088	0.116529	0.013603
H22	H	0.969172	0.110577	0.010391
H23	H	0.040802	0.099241	0.017595
N24	N	0.923639	0.964766	0.009518

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_ccdc_geom_bond_type
X1	C2	0.03196	. A
X1	C6	0.03152	. A
C2	C3	0.03205	. A
C2	H9	0.02581	. A
C3	C4	0.03194	. A
C3	C8	0.02625	. A
C4	C5	0.03150	. A
C4	C7	0.03663	. A
C5	C6	0.03138	. A
C5	H11	0.02568	. A
C6	O10	0.02987	. A
C7	C13	0.03709	. A
C7	N16	0.02616	. A
C7	H20	0.02577	. A
C8	N24	0.02702	. A
O10	H12	0.02400	. A
C13	N14	0.03512	. A
C13	H18	0.02611	. A
C13	H19	0.02586	. A
N14	N15	0.02606	. A
N14	C17	0.03202	. A
N15	N16	0.03170	. A
C17	X21	0.03190	. A
C17	H23	0.02600	. A
X21	H22	0.02582	. A