# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c
_database_code_depnum_ccdc_archive 'CCDC 1838127'
_audit_update_record             
;
2018-04-18 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Bi Br6 N3'
_chemical_formula_weight         794.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.0146(2)
_cell_length_b                   7.15630(10)
_cell_length_c                   16.2662(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1631.38(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6778
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    25.479
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11842
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3730
_reflns_number_gt                3347
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.164(14)
_refine_ls_number_reflns         3730
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.74845(3) 0.95535(4) 0.371513(18) 0.02825(12) Uani 1 1 d . . .
Br3 Br 0.86060(8) 1.11767(15) 0.50698(6) 0.0365(3) Uani 1 1 d . . .
Br2 Br 0.61558(8) 0.80474(15) 0.48885(6) 0.0368(3) Uani 1 1 d . . .
Br5 Br 0.85023(12) 0.6234(2) 0.38609(9) 0.0627(4) Uani 1 1 d . . .
Br4 Br 0.88582(10) 1.09881(19) 0.25795(7) 0.0479(3) Uani 1 1 d . . .
Br1 Br 0.64694(9) 0.79593(15) 0.24092(6) 0.0377(3) Uani 1 1 d . . .
Br6 Br 0.61561(10) 1.26446(16) 0.35428(7) 0.0470(3) Uani 1 1 d . . .
N2 N 0.7459(7) 0.4914(12) 0.5951(5) 0.0359(19) Uani 1 1 d . . .
H2A H 0.7347 0.5347 0.5440 0.043 Uiso 1 1 calc R . .
H2B H 0.7851 0.3923 0.5906 0.043 Uiso 1 1 calc R . .
C1 C 0.8986(8) 0.6500(15) 0.6157(6) 0.039(3) Uani 1 1 d . . .
H1A H 0.9315 0.5362 0.6314 0.047 Uiso 1 1 calc R . .
H1B H 0.9015 0.6609 0.5563 0.047 Uiso 1 1 calc R . .
C3 C 0.6543(9) 0.4280(15) 0.6311(6) 0.040(3) Uani 1 1 d . . .
H3A H 0.6087 0.5299 0.6312 0.048 Uiso 1 1 calc R . .
H3B H 0.6641 0.3876 0.6874 0.048 Uiso 1 1 calc R . .
C2 C 0.7952(8) 0.6391(15) 0.6429(6) 0.037(3) Uani 1 1 d . . .
H2C H 0.7920 0.6103 0.7011 0.045 Uiso 1 1 calc R . .
H2D H 0.7641 0.7585 0.6340 0.045 Uiso 1 1 calc R . .
C4 C 0.6170(11) 0.269(2) 0.5804(8) 0.059(4) Uani 1 1 d . . .
H4A H 0.6049 0.3143 0.5252 0.071 Uiso 1 1 calc R . .
H4B H 0.6662 0.1742 0.5767 0.071 Uiso 1 1 calc R . .
N1 N 0.9473(7) 0.8141(14) 0.6540(5) 0.042(2) Uani 1 1 d . . .
H1C H 0.9120 0.9160 0.6465 0.063 Uiso 1 1 calc R . .
H1D H 1.0042 0.8302 0.6306 0.063 Uiso 1 1 calc R . .
H1E H 0.9549 0.7937 0.7075 0.063 Uiso 1 1 calc R . .
N3 N 0.5309(8) 0.1827(14) 0.6112(6) 0.052(3) Uani 1 1 d . . .
H3C H 0.5425 0.1310 0.6599 0.078 Uiso 1 1 calc R . .
H3D H 0.5116 0.0950 0.5761 0.078 Uiso 1 1 calc R . .
H3E H 0.4855 0.2689 0.6164 0.078 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0277(2) 0.03274(18) 0.02433(18) -0.00219(11) -0.00300(17) 0.0040(2)
Br3 0.0365(6) 0.0435(6) 0.0293(5) -0.0013(4) -0.0044(5) -0.0011(5)
Br2 0.0351(6) 0.0427(5) 0.0326(5) 0.0057(4) -0.0002(5) -0.0007(5)
Br5 0.0659(10) 0.0563(7) 0.0660(8) -0.0132(7) -0.0176(7) 0.0332(8)
Br4 0.0429(7) 0.0659(7) 0.0350(6) -0.0008(5) 0.0084(5) -0.0042(6)
Br1 0.0427(7) 0.0400(5) 0.0302(5) -0.0062(4) -0.0075(5) -0.0001(5)
Br6 0.0625(9) 0.0449(6) 0.0337(5) 0.0002(5) -0.0010(5) 0.0183(6)
N2 0.032(6) 0.037(4) 0.038(4) -0.002(3) 0.006(4) -0.001(4)
C1 0.033(6) 0.041(6) 0.045(6) -0.002(5) -0.001(5) 0.002(5)
C3 0.046(7) 0.035(5) 0.038(6) -0.003(4) 0.006(5) 0.005(5)
C2 0.039(7) 0.034(5) 0.039(5) -0.002(5) 0.006(5) 0.006(5)
C4 0.052(9) 0.076(9) 0.049(7) -0.020(7) 0.008(6) -0.019(8)
N1 0.041(6) 0.049(5) 0.035(5) 0.000(4) 0.013(4) -0.003(5)
N3 0.047(7) 0.038(5) 0.071(7) 0.004(5) -0.003(6) -0.009(5)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br5 2.7809(13) . ?
Bi1 Br1 2.7996(10) . ?
Bi1 Br4 2.8588(12) . ?
Bi1 Br2 2.8761(11) . ?
Bi1 Br6 2.9048(12) . ?
Bi1 Br3 2.9454(11) . ?
N2 C3 1.482(15) . ?
N2 C2 1.483(14) . ?
C1 N1 1.494(14) . ?
C1 C2 1.519(16) . ?
C3 C4 1.499(16) . ?
C4 N3 1.445(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br5 Bi1 Br1 88.70(4) . . ?
Br5 Bi1 Br4 90.94(5) . . ?
Br1 Bi1 Br4 89.90(3) . . ?
Br5 Bi1 Br2 87.44(4) . . ?
Br1 Bi1 Br2 91.25(3) . . ?
Br4 Bi1 Br2 178.00(4) . . ?
Br5 Bi1 Br6 170.91(5) . . ?
Br1 Bi1 Br6 84.92(3) . . ?
Br4 Bi1 Br6 95.50(4) . . ?
Br2 Bi1 Br6 86.24(4) . . ?
Br5 Bi1 Br3 89.96(4) . . ?
Br1 Bi1 Br3 178.25(4) . . ?
Br4 Bi1 Br3 88.99(4) . . ?
Br2 Bi1 Br3 89.82(3) . . ?
Br6 Bi1 Br3 96.54(3) . . ?
C3 N2 C2 114.4(8) . . ?
N1 C1 C2 110.8(9) . . ?
N2 C3 C4 108.5(9) . . ?
N2 C2 C1 109.2(9) . . ?
N3 C4 C3 115.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.345
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.339
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838194'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Bi Br6 N3'
_chemical_formula_weight         794.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnnm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.8796(9)
_cell_length_b                   7.3670(5)
_cell_length_c                   8.0696(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     825.12(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    345(2)
_cell_measurement_reflns_used    2149
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    25.188
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      345(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4982
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1018
_reflns_number_gt                775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1572P)²+0.0362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1018
_refine_ls_number_parameters     45
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.2051
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.0000 0.0000 0.0000 0.0509(5) Uani 1 4 d S . .
Br2 Br -0.12211(11) -0.1514(3) 0.2498(2) 0.0848(7) Uani 1 1 d . . .
Br1 Br 0.1193(2) -0.3132(4) 0.0000 0.1124(12) Uani 1 2 d S . .
N1 N -0.189(3) 0.212(4) 0.5000 0.191(15) Uani 1 2 d SDU . .
H1A H -0.1487 0.1349 0.5490 0.286 Uiso 0.50 1 calc PR . .
H1B H -0.1995 0.1762 0.3961 0.286 Uiso 0.50 1 calc PR . .
H1C H -0.2448 0.2130 0.5549 0.286 Uiso 0.50 1 calc PR . .
C1 C -0.147(4) 0.395(4) 0.5000 0.25(3) Uani 1 2 d SDU . .
H1D H -0.1640 0.4632 0.4015 0.301 Uiso 0.50 1 calc PR . .
H1E H -0.1640 0.4632 0.5985 0.301 Uiso 0.50 1 calc PR . .
C2 C -0.048(3) 0.337(5) 0.5000 0.28(4) Uani 1 2 d SDU . .
H2B H -0.0384 0.2409 0.4214 0.336 Uiso 0.50 1 d PR . .
H2C H -0.0277 0.2986 0.6080 0.336 Uiso 0.50 1 d PR . .
N2 N 0.0000 0.5000 0.452(9) 0.19(3) Uani 0.50 2 d SPDU . .
H2A H 0.0452 0.4548 0.3837 0.227 Uiso 0.25 1 d PR . .
H2D H -0.0452 0.5452 0.3837 0.227 Uiso 0.25 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0361(6) 0.0785(8) 0.0383(6) 0.000 0.000 0.0069(4)
Br2 0.0700(12) 0.1219(15) 0.0625(10) 0.0164(8) 0.0224(7) -0.0024(8)
Br1 0.107(2) 0.121(2) 0.109(2) 0.000 0.000 0.0630(17)
N1 0.17(3) 0.13(2) 0.27(4) 0.000 0.000 0.08(2)
C1 0.35(5) 0.080(17) 0.32(8) 0.000 0.000 0.11(2)
C2 0.23(3) 0.42(12) 0.20(7) 0.000 0.000 -0.04(5)
N2 0.31(5) 0.16(6) 0.10(7) 0.000 0.000 0.17(4)

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Br1 2.841(3) . ?
Bi1 Br1 2.841(3) 5 ?
Bi1 Br2 2.8599(14) . ?
Bi1 Br2 2.8599(14) 6 ?
Bi1 Br2 2.8599(14) 2 ?
Bi1 Br2 2.8599(14) 5 ?
N1 C1 1.468(19) . ?
C1 C2 1.44(2) . ?
C2 N2 1.43(2) . ?
C2 N2 1.43(2) 5_566 ?
N2 N2 0.77(14) 5_566 ?
N2 C2 1.43(2) 5_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Bi1 Br1 180.0 . 5 ?
Br1 Bi1 Br2 91.65(7) . . ?
Br1 Bi1 Br2 88.35(7) 5 . ?
Br1 Bi1 Br2 91.65(7) . 6 ?
Br1 Bi1 Br2 88.35(7) 5 6 ?
Br2 Bi1 Br2 89.63(7) . 6 ?
Br1 Bi1 Br2 88.35(7) . 2 ?
Br1 Bi1 Br2 91.65(7) 5 2 ?
Br2 Bi1 Br2 90.37(7) . 2 ?
Br2 Bi1 Br2 180.00(6) 6 2 ?
Br1 Bi1 Br2 88.35(7) . 5 ?
Br1 Bi1 Br2 91.65(7) 5 5 ?
Br2 Bi1 Br2 180.0 . 5 ?
Br2 Bi1 Br2 90.37(7) 6 5 ?
Br2 Bi1 Br2 89.63(7) 2 5 ?
C2 C1 N1 96(3) . . ?
N2 C2 N2 31(6) . 5_566 ?
N2 C2 C1 102(4) . . ?
N2 C2 C1 102(4) 5_566 . ?
N2 N2 C2 74(3) 5_566 . ?
N2 N2 C2 74(3) 5_566 5_566 ?
C2 N2 C2 149(6) . 5_566 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.523
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.351
