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#                                CCDC 
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data_CAFFCD
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.391(4)
_cell_length_b                   6.524(1)
_cell_length_c                   17.167(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.82(3)
_cell_angle_gamma                90
_cell_volume                     1215.87
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.98388 0.48847 0.3537
Cl1 Cl 0.01612 0.98847 0.1463
Cl1 Cl 0.01612 0.51153 0.6463
Cl1 Cl 0.98388 0.01153 0.8537
O1 O 0.662 0.2332 0.1275
O2 O 0.5748 0.6992 0.2885
N1 N 0.6241 0.467 0.2095
N2 N 0.7359 0.163 0.274
N3 N 0.7063 0.4033 0.4459
N4 N 0.7905 0.1232 0.4306
C1 C 0.6733 0.2827 0.1994
C2 C 0.7381 0.2219 0.3503
C3 C 0.6851 0.3971 0.3586
C4 C 0.6228 0.5376 0.2865
C5 C 0.7693 0.2367 0.4872
C6 C 0.5591 0.5916 0.1279
C7 C 0.8067 -0.015 0.2705
C8 C 0.6647 0.5653 0.4848
H5 H 0.792 0.205 0.547
H6 H 0.832 0.004 0.442
H7 H 0.543 0.727 0.149
H8 H 0.479 0.52 0.087
H9 H 0.61 0.609 0.096
H10 H 0.806 -0.018 0.218
H11 H 0.779 -0.137 0.282
H12 H 0.885 -0.016 0.329
H13 H 0.696 0.548 0.545
H14 H 0.584 0.584 0.449
H15 H 0.7 0.704 0.473
O1 O 0.338 0.7332 0.3725
O2 O 0.4252 1.1992 0.2115
N1 N 0.3759 0.967 0.2905
N2 N 0.2641 0.663 0.226
N3 N 0.2937 0.9033 0.0541
N4 N 0.2095 0.6232 0.0694
C1 C 0.3267 0.7827 0.3006
C2 C 0.2619 0.7219 0.1497
C3 C 0.3149 0.8971 0.1414
C4 C 0.3772 1.0376 0.2135
C5 C 0.2307 0.7367 0.0128
C6 C 0.4409 1.0916 0.3721
C7 C 0.1933 0.485 0.2295
C8 C 0.3353 1.0653 0.0152
H5 H 0.208 0.705 -0.047
H6 H 0.168 0.504 0.058
H7 H 0.457 1.227 0.351
H8 H 0.521 1.02 0.413
H9 H 0.39 1.109 0.404
H10 H 0.194 0.482 0.282
H11 H 0.221 0.363 0.218
H12 H 0.115 0.484 0.171
H13 H 0.304 1.048 -0.045
H14 H 0.416 1.084 0.051
H15 H 0.3 1.204 0.027
O1 O 0.338 0.7668 0.8725
O2 O 0.4252 0.3008 0.7115
N1 N 0.3759 0.533 0.7905
N2 N 0.2641 0.837 0.726
N3 N 0.2937 0.5967 0.5541
N4 N 0.2095 0.8768 0.5694
C1 C 0.3267 0.7173 0.8006
C2 C 0.2619 0.7781 0.6497
C3 C 0.3149 0.6029 0.6414
C4 C 0.3772 0.4624 0.7135
C5 C 0.2307 0.7633 0.5128
C6 C 0.4409 0.4084 0.8721
C7 C 0.1933 1.015 0.7295
C8 C 0.3353 0.4347 0.5152
H5 H 0.208 0.795 0.453
H6 H 0.168 0.996 0.558
H7 H 0.457 0.273 0.851
H8 H 0.521 0.48 0.913
H9 H 0.39 0.391 0.904
H10 H 0.194 1.018 0.782
H11 H 0.221 1.137 0.718
H12 H 0.115 1.016 0.671
H13 H 0.304 0.452 0.455
H14 H 0.416 0.416 0.551
H15 H 0.3 0.296 0.527
O1 O 0.662 0.2668 0.6275
O2 O 0.5748 -0.1992 0.7885
N1 N 0.6241 0.033 0.7095
N2 N 0.7359 0.337 0.774
N3 N 0.7063 0.0967 0.9459
N4 N 0.7905 0.3768 0.9306
C1 C 0.6733 0.2173 0.6994
C2 C 0.7381 0.2781 0.8503
C3 C 0.6851 0.1029 0.8586
C4 C 0.6228 -0.0376 0.7865
C5 C 0.7693 0.2633 0.9872
C6 C 0.5591 -0.0916 0.6279
C7 C 0.8067 0.515 0.7705
C8 C 0.6647 -0.0653 0.9848
H5 H 0.792 0.295 1.047
H6 H 0.832 0.496 0.942
H7 H 0.543 -0.227 0.649
H8 H 0.479 -0.02 0.587
H9 H 0.61 -0.109 0.596
H10 H 0.806 0.518 0.718
H11 H 0.779 0.637 0.782
H12 H 0.885 0.516 0.829
H13 H 0.696 -0.048 1.045
H14 H 0.584 -0.084 0.949
H15 H 0.7 -0.204 0.973
O3 O 0.9101 0.7633 0.4695
H1 H 0.937 0.721 0.522
H2 H 0.927 0.692 0.432
O3 O 0.0899 0.2633 0.0305
H1 H 0.063 0.221 -0.022
H2 H 0.073 0.192 0.068
O3 O 0.0899 0.2367 0.5305
H1 H 0.063 0.279 0.478
H2 H 0.073 0.308 0.568
O3 O 0.9101 0.7367 0.9695
H1 H 0.937 0.779 1.022
H2 H 0.927 0.808 0.932
O4 O 0.8592 0.5884 0.142
H3 H 0.888 0.54 0.198
H4 H 0.905 0.724 0.149
O4 O 0.1408 0.0884 0.358
H3 H 0.112 0.04 0.302
H4 H 0.095 0.224 0.351
O4 O 0.1408 0.4116 0.858
H3 H 0.112 0.46 0.802
H4 H 0.095 0.276 0.851
O4 O 0.8592 0.9116 0.642
H3 H 0.888 0.96 0.698
H4 H 0.905 0.776 0.649

#END
