# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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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data_C3N2B2H16_P212121
_audit_creation_date             2013-02-19
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P212121
_symmetry_Int_Tables_number      19
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
_cell_length_a                   12.6439
_cell_length_b                   8.6289
_cell_length_c                   7.2322
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C10 C 0.61938 0.29406 0.26431 0.01267 Uiso 1.00
C15 C 0.72657 0.21651 0.23652 0.01267 Uiso 1.00
C16 C 0.81714 0.33123 0.26460 0.01267 Uiso 1.00
N10 N 0.52940 0.18532 0.23588 0.01267 Uiso 1.00
N15 N 0.92181 0.25932 0.22770 0.01267 Uiso 1.00
B10 B 0.41517 0.26542 0.24067 0.01267 Uiso 1.00
B15 B 0.02064 0.37401 0.23593 0.01267 Uiso 1.00
H10 H 0.53938 0.12836 0.11015 0.01267 Uiso 1.00
H20 H 0.53387 0.09942 0.33613 0.01267 Uiso 1.00
H30 H 0.61139 0.34142 0.40484 0.01267 Uiso 1.00
H40 H 0.60903 0.39036 0.16650 0.01267 Uiso 1.00
H50 H 0.41551 0.36700 0.12135 0.01267 Uiso 1.00
H60 H 0.40271 0.32564 0.39165 0.01267 Uiso 1.00
H70 H 0.34853 0.16693 0.20809 0.01267 Uiso 1.00
H15 H 0.91889 0.20752 0.09745 0.01267 Uiso 1.00
H25 H 0.93397 0.16853 0.31963 0.01267 Uiso 1.00
H35 H 0.73061 0.16856 0.09518 0.01267 Uiso 1.00
H45 H 0.73511 0.11866 0.33363 0.01267 Uiso 1.00
H55 H 1.00753 0.47167 0.11379 0.01267 Uiso 1.00
H65 H 0.02115 0.43785 0.38706 0.01267 Uiso 1.00
H75 H 0.10103 0.29884 0.20970 0.01267 Uiso 1.00
H36 H 0.81873 0.37522 0.40727 0.01267 Uiso 1.00
H46 H 0.80955 0.43121 0.17131 0.01267 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C10 C15 1.525 . S
C10 N10 1.489 . S
C10 H30 1.100 . S
C10 H40 1.099 . S
C15 C16 1.527 . S
C15 H35 1.104 . S
C15 H45 1.104 . S
C16 N15 1.486 . S
C16 H36 1.100 . S
C16 H46 1.099 . S
N10 B10 1.602 . S
N10 H10 1.041 . S
N10 H20 1.038 . S
N15 B15 1.595 1_655 S
N15 H15 1.043 . S
N15 H25 1.039 . S
B10 H50 1.230 . S
B10 H60 1.219 . S
B10 H70 1.220 . S
B15 N15 1.595 1_455 S
B15 H55 1.232 1_455 S
B15 H65 1.224 . S
B15 H75 1.221 . S
H55 B15 1.232 1_655 S
_database_code_depnum_ccdc_archive 'CCDC 940556'