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#                                CCDC 
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data_ANDBRB10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   12.315(5)
_cell_length_b                   12.481(2)
_cell_length_c                   7.609(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.84(2)
_cell_angle_gamma                90
_cell_volume                     1163.46
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.41274 0.55494 0.1907
C2 C 0.30848 0.54657 0.0617
C3 C 0.31818 0.45289 -0.064
C4 C 0.33937 0.34987 0.0366
C5 C 0.43755 0.35775 0.1746
C6 C 0.51639 0.2845 0.1817
C7 C 0.61712 0.28379 0.3124
C8 C 0.60615 0.3607 0.4661
C9 C 0.55675 0.46808 0.3992
C10 C 0.44035 0.45334 0.298
C11 C 0.56187 0.55447 0.5421
C12 C 0.67425 0.56757 0.6457
C13 C 0.71535 0.46098 0.7211
C14 C 0.71769 0.38065 0.5689
C15 C 0.78249 0.28542 0.6481
C16 C 0.86565 0.33628 0.7903
C17 C 0.83638 0.45544 0.7923
C18 C 0.64469 0.4212 0.8625
C19 C 0.35381 0.42968 0.4271
C20 C 0.95115 0.51234 1.0464
C21 C 0.953 0.57085 1.2168
C22 C 1.03328 0.54636 1.353
C23 C 1.03622 0.59931 1.5133
C24 C 0.96014 0.67917 1.5326
C25 C 0.88177 0.70682 1.396
C26 C 0.87729 0.65126 1.2398
Br24 Br 0.96444 0.7517 1.7521
O3 O 0.22452 0.44268 -0.1919
O17 O 0.85004 0.50521 0.966
O19 O 0.312 0.51948 0.5011
O20 O 1.03032 0.47371 0.9912
H1 H 0.465 0.574 0.126
H2 H 0.405 0.623 0.277
H3 H 0.298 0.617 -0.008
H4 H 0.242 0.535 0.124
H5 H 0.163 0.44 -0.138
H6 H 0.384 0.465 -0.141
H7 H 0.353 0.29 -0.038
H8 H 0.272 0.327 0.085
H9 H 0.51 0.233 0.088
H10 H 0.687 0.294 0.245
H11 H 0.628 0.212 0.341
H12 H 0.561 0.325 0.524
H13 H 0.603 0.485 0.307
H14 H 0.552 0.624 0.478
H15 H 0.497 0.541 0.642
H16 H 0.731 0.589 0.577
H17 H 0.67 0.621 0.759
H18 H 0.772 0.414 0.472
H19 H 0.824 0.246 0.546
H20 H 0.726 0.23 0.702
H21 H 0.942 0.318 0.775
H22 H 0.851 0.3 0.893
H23 H 0.873 0.491 0.713
H24 H 0.574 0.415 0.82
H25 H 0.677 0.344 0.903
H26 H 0.65 0.488 0.975
H27 H 0.271 0.5 0.591
H28 H 0.292 0.386 0.37
H29 H 0.346 0.373 0.554
H30 H 1.088 0.484 1.341
H31 H 1.097 0.58 1.618
H32 H 0.823 0.767 1.404
H33 H 0.816 0.661 1.145
C1 C 0.58726 1.05494 0.8093
C2 C 0.69152 1.04657 0.9383
C3 C 0.68182 0.95289 1.064
C4 C 0.66063 0.84987 0.9634
C5 C 0.56245 0.85775 0.8254
C6 C 0.48361 0.7845 0.8183
C7 C 0.38288 0.78379 0.6876
C8 C 0.39385 0.8607 0.5339
C9 C 0.44325 0.96808 0.6008
C10 C 0.55965 0.95334 0.702
C11 C 0.43813 1.05447 0.4579
C12 C 0.32575 1.06757 0.3543
C13 C 0.28465 0.96098 0.2789
C14 C 0.28231 0.88065 0.4311
C15 C 0.21751 0.78542 0.3519
C16 C 0.13435 0.83628 0.2097
C17 C 0.16362 0.95544 0.2077
C18 C 0.35531 0.9212 0.1375
C19 C 0.64619 0.92968 0.5729
C20 C 0.04885 1.01234 -0.0464
C21 C 0.047 1.07085 -0.2168
C22 C -0.03328 1.04636 -0.353
C23 C -0.03622 1.09931 -0.5133
C24 C 0.03986 1.17917 -0.5326
C25 C 0.11823 1.20682 -0.396
C26 C 0.12271 1.15126 -0.2398
Br24 Br 0.03556 1.2517 -0.7521
O3 O 0.77548 0.94268 1.1919
O17 O 0.14996 1.00521 0.034
O19 O 0.688 1.01948 0.4989
O20 O -0.03032 0.97371 0.0088
H1 H 0.535 1.074 0.874
H2 H 0.595 1.123 0.723
H3 H 0.702 1.117 1.008
H4 H 0.758 1.035 0.876
H5 H 0.837 0.94 1.138
H6 H 0.616 0.965 1.141
H7 H 0.647 0.79 1.038
H8 H 0.728 0.827 0.915
H9 H 0.49 0.733 0.912
H10 H 0.313 0.794 0.755
H11 H 0.372 0.712 0.659
H12 H 0.439 0.825 0.476
H13 H 0.397 0.985 0.693
H14 H 0.448 1.124 0.522
H15 H 0.503 1.041 0.358
H16 H 0.269 1.089 0.423
H17 H 0.33 1.121 0.241
H18 H 0.228 0.914 0.528
H19 H 0.176 0.746 0.454
H20 H 0.274 0.73 0.298
H21 H 0.058 0.818 0.225
H22 H 0.149 0.8 0.107
H23 H 0.127 0.991 0.287
H24 H 0.426 0.915 0.18
H25 H 0.323 0.844 0.097
H26 H 0.35 0.988 0.025
H27 H 0.729 1 0.409
H28 H 0.708 0.886 0.63
H29 H 0.654 0.873 0.446
H30 H -0.088 0.984 -0.341
H31 H -0.097 1.08 -0.618
H32 H 0.177 1.267 -0.404
H33 H 0.184 1.161 -0.145

#END
