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#                                CCDC 
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data_BODGEG
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   8.609(2)
_cell_length_b                   11.714(3)
_cell_length_c                   10.760(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.91(2)
_cell_angle_gamma                90
_cell_volume                     1006.73
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.00000 0.00000 0.00000
O1 O -0.03530 0.06380 -0.26100
O2 O -0.04630 0.13620 0.20020
O3 O -0.13450 -0.07470 -0.42850
O4 O 0.16240 -0.04450 -0.33430
N1 N 0.05760 0.08580 -0.12290
N2 N 0.04870 0.12460 0.11770
N3 N 0.17570 0.23430 -0.20040
N4 N 0.16950 0.29640 0.21200
C1 C 0.14850 0.21020 0.12740
C2 C 0.24820 0.21260 0.03870
C3 C 0.15330 0.17520 -0.10330
C4 C 0.00960 -0.04720 -0.30860
H1 H 0.12900 0.21300 -0.27400
H2 H 0.23900 0.29400 -0.18500
H3 H 0.29500 0.28700 0.03700
H4 H 0.34200 0.16500 0.07300
H5 H 0.25300 0.34100 0.22000
H6 H 0.12300 0.29300 0.26400
H7 H 0.15100 -0.01700 -0.39700
H14 H -0.22000 -0.06900 -0.41500
N1B N -0.05760 -0.08580 0.12290
N2B N -0.04870 -0.12460 -0.11770
C4B C -0.00960 0.04720 0.30860
O2B O 0.04630 -0.13620 -0.20020
O1B O 0.03530 -0.06380 0.26100
C3B C -0.15330 -0.17520 0.10330
C1B C -0.14850 -0.21020 -0.12740
O3B O 0.13450 0.07470 0.42850
O4B O -0.16240 0.04450 0.33430
N3B N -0.17570 -0.23430 0.20040
C2B C -0.24820 -0.21260 -0.03870
N4B N -0.16950 -0.29640 -0.21200
H14B H 0.22000 0.06900 0.41500
H7B H -0.15100 0.01700 0.39700
H1B H -0.12900 -0.21300 0.27400
H2B H -0.23900 -0.29400 0.18500
H3B H -0.29500 -0.28700 -0.03700
H4B H -0.34200 -0.16500 -0.07300
H5B H -0.25300 -0.34100 -0.22000
H6B H -0.12300 -0.29300 -0.26400
O5 O 0.12940 0.29950 0.50620
H8 H 0.14200 0.22600 0.49000
H9 H 0.21500 0.31700 0.55600
O6 O -0.01050 0.48840 0.33630
H10 H -0.11500 0.48700 0.29800
H11 H 0.01500 0.44400 0.38600
O7 O 0.06120 0.57510 0.11010
H12 H 0.04900 0.55600 0.17800
H13 H 0.02400 0.53400 0.05600

#END
