# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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#
data_1
_chemical_name_mineral           ?Structure?
_cell_length_a                   5.10416(10)
_cell_length_b                   6.85592(14)
_cell_length_c                   10.80674(23)
_cell_angle_alpha                75.6699(15)
_cell_angle_beta                 90.1196(16)
_cell_angle_gamma                75.6973(15)
_cell_volume                     354.238(13)
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Bi1 Bi 1 0.5692 0.3379 0.0876 1 1
O1 O 1 1.1163 0.2131 0.0961 1 1
O2 O 1 1.3812 0.0811 -0.0369 1 1
O3 O 1 1 0 0 1 1
O4 O 1 0.2613 0.6196 -0.095 1 1
O5 O 1 0.6243 0.4528 -0.175 1 1
O6 O 1 0.2468 0.6119 -0.2964 1 1
O7 O 1 0.2915 0.5878 0.1756 1 1
O8 O 1 0.1522 0.7235 0.3376 1 1
O9 O 1 1.3528 0.1102 0.6701 1 1
O10 O 1 1.4859 0.0245 0.4892 1 1
O11 O 1 0.5963 -0.0074 0.2458 1 1
O12 O 1 0.7433 0.6682 0.0439 1 1
N1 N 1 1.1463 0.1135 0.0075 1 1
N2 N 1 0.3742 0.538 -0.1831 1 1
N3 N 1 0.744 0.3542 0.3034 1 1
C1 C 1 0.3101 0.5973 0.2907 1 1
C2 C 1 0.5728 0.4816 0.3609 1 1
C3 C 1 0.9782 0.2361 0.3649 1 1
C4 C 1 1.0482 0.2498 0.4846 1 1
C5 C 1 1.32 0.1235 0.553 1 1
C6 C 1 0.8779 0.3765 0.5441 1 1
C7 C 1 0.6312 0.4927 0.4813 1 1
H1 H 1 0.5043 0.5792 0.5217 1 1
H2 H 1 0.9245 0.3867 0.627 1 1
H3 H 1 1.095 0.1426 0.3249 1 1
Bi1 Bi 1 1.5692 0.3379 0.0876 1 1
O1 O 1 0.1163 0.2131 0.0961 1 1
O2 O 1 0.3812 0.0811 -0.0369 1 1
O13 O 1 0.73 0.9112 0.7832 1 1
_database_code_depnum_ccdc_archive 'CCDC 978120'
