
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_TBP
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   7.579(2)
_cell_length_b                   4.3822(12)
_cell_length_c                   12.293(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.197(6)
_cell_angle_gamma                90
_cell_volume                     405.067
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.23777(10) 0.8469(2) 0.78442(7)
Br2 Br 0.85981(10) 0.1536(2) 0.91315(6)
Br3 Br 0.79679(12) 0.8384(2) 0.52049(7)
O1 O 0.4875(8) 0.4398(13) 0.9265(5)
H1 H 0.541(12) 0.283(15) 0.973(6)
C1 C 0.4646(10) 0.707(2) 0.7576(7)
C2 C 0.5591(10) 0.513(2) 0.8338(6)
C3 C 0.7241(11) 0.4093(18) 0.8106(7)
C4 C 0.7945(11) 0.497(2) 0.7169(6)
H4 H 0.907007 0.423642 0.702190
C5 C 0.6975(11) 0.695(2) 0.6453(6)
C6 C 0.5323(11) 0.799(2) 0.6641(6)
H6 H 0.466332 0.932979 0.613423

#END
