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data_DOXSIS
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   13.705(2)
_cell_length_b                   9.974(1)
_cell_length_c                   8.436(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1153.15
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.1155 0.1565 0.0421
I1 I 0.6155 0.3435 0.9579
I1 I 0.8845 0.6565 0.4579
I1 I 0.3845 0.8435 0.5421
N1 N 0.3907 0.4609 1.2153
C1 C 0.4191 0.5878 1.1922
C2 C 0.3922 0.6648 1.0613
C3 C 0.3337 0.6063 0.9462
C4 C 0.305 0.4737 0.9662
C5 C 0.3345 0.4063 1.1027
C6 C 0.4261 0.809 1.0549
C7 C 0.3467 0.9157 1.037
C8 C 0.3985 1.0375 0.9634
C9 C 0.4981 0.9875 0.9074
N2 N 0.4905 0.8369 0.9126
C10 C 0.5864 0.7667 0.9171
H1 H 0.4563 0.6257 1.278
H2 H 0.3201 0.6517 0.8494
H3 H 0.2705 0.4309 0.8893
H4 H 0.3116 0.3046 1.1143
H5 H 0.4666 0.8229 1.1473
H6 H 0.2946 0.8848 0.9792
H7 H 0.3112 0.9352 1.1401
H8 H 0.3655 1.0699 0.8896
H9 H 0.4109 1.1099 1.0549
H10 H 0.5139 1.0119 0.8002
H11 H 0.547 1.0115 0.9728
H12 H 0.4569 0.8131 0.8215
H13 H 0.618 0.7973 1.0202
H14 H 0.5754 0.6676 0.9242
H15 H 0.6174 0.7894 0.8366
N1 N 0.8907 1.0391 -0.2153
C1 C 0.9191 0.9122 -0.1922
C2 C 0.8922 0.8352 -0.0613
C3 C 0.8337 0.8937 0.0538
C4 C 0.805 1.0263 0.0338
C5 C 0.8345 1.0937 -0.1027
C6 C 0.9261 0.691 -0.0549
C7 C 0.8467 0.5843 -0.037
C8 C 0.8985 0.4625 0.0366
C9 C 0.9981 0.5125 0.0926
N2 N 0.9905 0.6631 0.0874
C10 C 1.0864 0.7333 0.0829
H1 H 0.9563 0.8743 -0.278
H2 H 0.8201 0.8483 0.1506
H3 H 0.7705 1.0691 0.1107
H4 H 0.8116 1.1954 -0.1143
H5 H 0.9666 0.6771 -0.1473
H6 H 0.7946 0.6152 0.0208
H7 H 0.8112 0.5648 -0.1401
H8 H 0.8655 0.4301 0.1104
H9 H 0.9109 0.3901 -0.0549
H10 H 1.0139 0.4881 0.1998
H11 H 1.047 0.4885 0.0272
H12 H 0.9569 0.6869 0.1785
H13 H 1.118 0.7027 -0.0202
H14 H 1.0754 0.8324 0.0758
H15 H 1.1174 0.7106 0.1634
N1 N 0.6093 -0.0391 0.2847
C1 C 0.5809 0.0878 0.3078
C2 C 0.6078 0.1648 0.4387
C3 C 0.6663 0.1063 0.5538
C4 C 0.695 -0.0263 0.5338
C5 C 0.6655 -0.0937 0.3973
C6 C 0.5739 0.309 0.4451
C7 C 0.6533 0.4157 0.463
C8 C 0.6015 0.5375 0.5366
C9 C 0.5019 0.4875 0.5926
N2 N 0.5095 0.3369 0.5874
C10 C 0.4136 0.2667 0.5829
H1 H 0.5437 0.1257 0.222
H2 H 0.6799 0.1517 0.6506
H3 H 0.7295 -0.0691 0.6107
H4 H 0.6884 -0.1954 0.3857
H5 H 0.5334 0.3229 0.3527
H6 H 0.7054 0.3848 0.5208
H7 H 0.6888 0.4352 0.3599
H8 H 0.6345 0.5699 0.6104
H9 H 0.5891 0.6099 0.4451
H10 H 0.4861 0.5119 0.6998
H11 H 0.453 0.5115 0.5272
H12 H 0.5431 0.3131 0.6785
H13 H 0.382 0.2973 0.4798
H14 H 0.4246 0.1676 0.5758
H15 H 0.3826 0.2894 0.6634
N1 N 0.1093 0.5391 0.7153
C1 C 0.0809 0.4122 0.6922
C2 C 0.1078 0.3352 0.5613
C3 C 0.1663 0.3937 0.4462
C4 C 0.195 0.5263 0.4662
C5 C 0.1655 0.5937 0.6027
C6 C 0.0739 0.191 0.5549
C7 C 0.1533 0.0843 0.537
C8 C 0.1015 -0.0375 0.4634
C9 C 0.0019 0.0125 0.4074
N2 N 0.0095 0.1631 0.4126
C10 C -0.0864 0.2333 0.4171
H1 H 0.0437 0.3743 0.778
H2 H 0.1799 0.3483 0.3494
H3 H 0.2295 0.5691 0.3893
H4 H 0.1884 0.6954 0.6143
H5 H 0.0334 0.1771 0.6473
H6 H 0.2054 0.1152 0.4792
H7 H 0.1888 0.0648 0.6401
H8 H 0.1345 -0.0699 0.3896
H9 H 0.0891 -0.1099 0.5549
H10 H -0.0139 -0.0119 0.3002
H11 H -0.047 -0.0115 0.4728
H12 H 0.0431 0.1869 0.3215
H13 H -0.118 0.2027 0.5202
H14 H -0.0754 0.3324 0.4242
H15 H -0.1174 0.2106 0.3366

#END
