# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_MA3Bi2Br9
_database_code_depnum_ccdc_archive 'CCDC 2036310'
loop_
_audit_author_name
_audit_author_address
'Xiangxin Tian'
;School of Materials Science and Engineering, Linyi University
China
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H18 Bi2 Br9 N3'
_chemical_formula_weight         1233.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Bi Bi -4.3533 7.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        P-3m1
_space_group_name_Hall           '-P 3 2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   8.3085(4)
_cell_length_b                   8.3085(4)
_cell_length_c                   10.3023(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     615.90(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    4478
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      63.25

_exptl_crystal_description       block
_exptl_crystal_colour            Carmine
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.325
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    29.807
_shelx_estimated_absorpt_T_min   0.155
_shelx_estimated_absorpt_T_max   0.155
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            610
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.733
_diffrn_reflns_theta_max         63.267
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             610
_reflns_number_gt                592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         610
_refine_ls_number_parameters     32
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.2881
_refine_ls_wR_factor_gt          0.2878
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      1.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.320(13) 0.518(16) 0.259(8) 0.055(10) Uani 0.25 1 d D U P A -1
H1A H 0.273248 0.550786 0.335850 0.083 Uiso 0.25 1 d R U P A -1
H1B H 0.449616 0.614888 0.243225 0.083 Uiso 0.25 1 d R U P A -1
H1C H 0.314396 0.398868 0.272981 0.083 Uiso 0.25 1 d R U P A -1
N1 N 0.197(12) 0.521(14) 0.159(7) 0.058(11) Uani 0.25 1 d D U P A -1
H1D H 0.107137 0.547106 0.183494 0.087 Uiso 0.25 1 d R U P A -1
H1E H 0.142955 0.403907 0.126060 0.087 Uiso 0.25 1 d R U P A -1
H1F H 0.270169 0.603805 0.097240 0.087 Uiso 0.25 1 d R U P A -1
Bi1 Bi 0.666667 0.333333 0.3166(2) 0.0387(8) Uani 1 6 d S TU P . .
Br2 Br 0.500000 0.000000 0.500000 0.080(2) Uani 1 4 d S TU P . .
Br1 Br 0.3327(6) 0.1663(3) 0.1690(4) 0.0519(12) Uani 1 2 d S TU P . .


_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
C1 N1 1.461(10) . ?
Bi1 Br1 2.844(4) 2_655 ?
Bi1 Br1 2.844(4) 3_665 ?
Bi1 Br1 2.844(4) . ?
Bi1 Br2 3.0530(13) 2_655 ?
Bi1 Br2 3.0530(13) . ?
Bi1 Br2 3.0530(13) 3_665 ?

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 94.06(13) 2_655 3_665 ?
Br1 Bi1 Br1 94.06(13) 2_655 . ?
Br1 Bi1 Br1 94.06(13) 3_665 . ?
Br1 Bi1 Br2 89.95(6) 2_655 2_655 ?
Br1 Bi1 Br2 89.95(6) 3_665 2_655 ?
Br1 Bi1 Br2 174.11(11) . 2_655 ?
Br1 Bi1 Br2 89.95(6) 2_655 . ?
Br1 Bi1 Br2 174.11(11) 3_665 . ?
Br1 Bi1 Br2 89.95(6) . . ?
Br2 Bi1 Br2 85.74(5) 2_655 . ?
Br1 Bi1 Br2 174.11(11) 2_655 3_665 ?
Br1 Bi1 Br2 89.95(6) 3_665 3_665 ?
Br1 Bi1 Br2 89.95(6) . 3_665 ?
Br2 Bi1 Br2 85.74(5) 2_655 3_665 ?
Br2 Bi1 Br2 85.74(5) . 3_665 ?
Bi1 Br2 Bi1 180.0 . 7_656 ?

_refine_diff_density_max         2.734
_refine_diff_density_min         -4.385
_refine_diff_density_rms         0.932



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_txx
_database_code_depnum_ccdc_archive 'CCDC 2085877'
loop_
_audit_author_name
_audit_author_address
'Xiangxin Tian'
;School of Materials Science and Engineering, Linyi University
China
;
_audit_update_record             
;
2021-05-26 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C3 H18 Bi2 Br5.61 I3.39 N3'
_chemical_formula_moiety         ?
_chemical_formula_weight         1392.73
_chemical_melting_point          ?
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   8.3017(15)
_cell_length_b                   8.3017(15)
_cell_length_c                   10.306(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     615.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2235
_cell_measurement_theta_min      2.833
_cell_measurement_theta_max      29.939
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.760
_exptl_crystal_F_000             599
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    27.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_T_max  0.1066
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.169
_shelx_estimated_absorpt_T_max   0.339
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           40.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            3978
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_theta_min         1.976
_diffrn_reflns_theta_max         25.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             813
_reflns_number_gt                721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.1/2016-03-01'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+2.3611P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         813
_refine_ls_number_parameters     43
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.072
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
I I -0.4742 1.8119 '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'
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'

_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_
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 1.333333 0.666667 0.31692(6) 0.0332(3) Uani 1 3 d S T P . .
Br1 Br 1.500000 1.000000 0.500000 0.0764(7) Uani 1 2 d S . P A .
N1 N 1.333333 0.666667 -0.105(4) 0.22(2) Uani 1 3 d DS TU P . .
H1A H 1.280819 0.550143 -0.075915 0.327 Uiso 0.3333 1 calc R U P . .
H1B H 1.269324 0.719181 -0.075915 0.327 Uiso 0.3333 1 calc R U P . .
H1C H 1.449857 0.730676 -0.075915 0.327 Uiso 0.3333 1 calc R U P . .
C1 C 1.333333 0.666667 -0.246(4) 0.21(2) Uani 1 3 d DS TU P . .
H1D H 1.449629 0.683064 -0.277221 0.315 Uiso 0.3333 1 calc R U P . .
H1E H 1.316936 0.766565 -0.277221 0.315 Uiso 0.3333 1 calc R U P . .
H1F H 1.233435 0.550371 -0.277221 0.315 Uiso 0.3333 1 calc R U P . .
Br2 Br 1.173(3) 0.355(2) 0.1554(17) 0.0593(13) Uani 0.444(15) 1 d . U P A 1
I2 I 1.1638(16) 0.3232(11) 0.1750(9) 0.0593(13) Uani 0.556(15) 1 d . U P A 2
N2 N 1.000000 1.000000 0.500000 0.21(3) Uani 0.1667 1 d DS U P B -1
H2A H 0.987969 0.957706 0.419176 0.318 Uiso 0.1667 1 d R U P B -1
H2B H 1.096350 1.115281 0.504233 0.318 Uiso 0.1667 1 d R U P B -1
H2C H 0.896809 1.000185 0.523148 0.318 Uiso 0.1667 1 d R U P B -1
C2 C 1.030941 0.880028 0.587626 0.21(4) Uani 0.1667 1 d D U P B -1
H2D H 0.952940 0.852462 0.662663 0.319 Uiso 0.1667 1 d R U P B -1
H2E H 1.158979 0.942281 0.614023 0.319 Uiso 0.1667 1 d R U P B -1
H2F H 1.001260 0.766413 0.543837 0.319 Uiso 0.1667 1 d R U P B -1


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 Br2 2.795(18) 3_775 ?
Bi1 Br2 2.795(19) . ?
Bi1 Br2 2.795(19) 2_755 ?
Bi1 I2 2.870(9) 2_755 ?
Bi1 I2 2.870(9) . ?
Bi1 I2 2.870(9) 3_775 ?
Bi1 Br1 3.0502(6) . ?
Bi1 Br1 3.0502(6) 2_755 ?
Bi1 Br1 3.0502(6) 3_775 ?
N1 C1 1.458(10) . ?
N2 C2 1.4592(2) . ?

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
Br2 Bi1 Br2 88.1(4) 3_775 . ?
Br2 Bi1 Br2 88.1(4) 3_775 2_755 ?
Br2 Bi1 Br2 88.1(4) . 2_755 ?
Br2 Bi1 I2 91.6(5) 3_775 2_755 ?
Br2 Bi1 I2 93.2(6) . 2_755 ?
Br2 Bi1 I2 6.0(4) 2_755 2_755 ?
I2 Bi1 I2 96.3(2) 2_755 . ?
Br2 Bi1 I2 6.0(4) 3_775 3_775 ?
Br2 Bi1 I2 91.6(5) . 3_775 ?
Br2 Bi1 I2 93.2(6) 2_755 3_775 ?
I2 Bi1 I2 96.3(2) 2_755 3_775 ?
I2 Bi1 I2 96.3(2) . 3_775 ?
Br2 Bi1 Br1 92.5(4) 3_775 . ?
Br2 Bi1 Br1 178.2(4) . . ?
Br2 Bi1 Br1 93.6(4) 2_755 . ?
I2 Bi1 Br1 88.5(2) 2_755 . ?
I2 Bi1 Br1 172.41(17) . . ?
I2 Bi1 Br1 88.9(2) 3_775 . ?
Br2 Bi1 Br1 93.6(4) 3_775 2_755 ?
Br2 Bi1 Br1 92.5(4) . 2_755 ?
Br2 Bi1 Br1 178.2(4) 2_755 2_755 ?
I2 Bi1 Br1 172.41(17) 2_755 2_755 ?
I2 Bi1 Br1 88.9(2) . 2_755 ?
I2 Bi1 Br1 88.5(2) 3_775 2_755 ?
Br1 Bi1 Br1 85.753(19) . 2_755 ?
Br2 Bi1 Br1 178.2(3) 3_775 3_775 ?
Br2 Bi1 Br1 93.6(4) . 3_775 ?
Br2 Bi1 Br1 92.5(4) 2_755 3_775 ?
Br1 Bi1 Br1 85.753(19) . 3_775 ?
Br1 Bi1 Br1 85.753(19) 2_755 3_775 ?
Bi1 Br1 Bi1 180.0 . 4_876 ?

