# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_nz-brethylbibr5-295k_auto
_database_code_depnum_ccdc_archive 'CCDC 2429859'
loop_
_audit_author_name
_audit_author_address
'Nicolas Mercier'
;Sfax
Tunisia
;
_audit_update_record             
;
2025-03-09 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;

_audit_creation_date             2022-10-26T11:22:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Bi2 Br9, 3(C5 H13 Br N)'
_chemical_formula_sum            'C15 H39 Bi2 Br12 N3'
_chemical_formula_weight         1638.37
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
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                   9.1942(6)
_cell_length_b                   11.9957(13)
_cell_length_c                   35.471(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3912.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4370
_cell_measurement_theta_min      3.855
_cell_measurement_theta_max      76.466

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_F_000             2944

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    31.91
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_T_max  0.488

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_number            17189
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.491
_diffrn_reflns_theta_max         76.662
_diffrn_reflns_theta_full        76.663
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_coverage         0.747
_reflns_number_total             7995
_reflns_number_gt                7071
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7995
_refine_ls_number_parameters     316
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.178(15)
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.281

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.931 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.873(4) 0.971(3) 0.3292(10) 0.106(12) Uani 1 1 d D . . . .
H1A H 0.926101 0.912879 0.342507 0.128 Uiso 1 1 calc R U . . .
H1B H 0.929945 1.03914 0.330164 0.128 Uiso 1 1 calc R U . . .
C2 C 0.726(4) 0.988(3) 0.3465(6) 0.089(10) Uani 1 1 d D . . . .
H2A H 0.668486 1.03496 0.329785 0.107 Uiso 1 1 calc R U . . .
H2B H 0.677164 0.916748 0.348405 0.107 Uiso 1 1 calc R U . . .
C3 C 0.571(3) 1.043(3) 0.3944(11) 0.090(10) Uani 1 1 d . . . . .
H3A H 0.552264 1.102971 0.41176 0.135 Uiso 1 1 calc R U . . .
H3B H 0.544039 0.97368 0.405682 0.135 Uiso 1 1 calc R U . . .
H3C H 0.515549 1.054717 0.371805 0.135 Uiso 1 1 calc R U . . .
C4 C 0.781(3) 1.157(2) 0.3831(7) 0.071(6) Uani 1 1 d . . . . .
H4A H 0.873136 1.159897 0.370222 0.106 Uiso 1 1 calc R U . . .
H4B H 0.792491 1.185854 0.408159 0.106 Uiso 1 1 calc R U . . .
H4C H 0.711559 1.201599 0.369625 0.106 Uiso 1 1 calc R U . . .
C5 C 0.813(3) 0.973(2) 0.4130(9) 0.073(7) Uani 1 1 d . . . . .
H5A H 0.912694 0.995882 0.413336 0.11 Uiso 1 1 calc R U . . .
H5B H 0.80729 0.895429 0.406072 0.11 Uiso 1 1 calc R U . . .
H5C H 0.771122 0.982818 0.437568 0.11 Uiso 1 1 calc R U . . .
C6 C 0.610(5) 0.454(3) 0.2466(10) 0.126(18) Uani 1 1 d . . . . .
H6A H 0.554269 0.519917 0.24012 0.151 Uiso 1 1 calc R U . . .
H6B H 0.557511 0.411343 0.265512 0.151 Uiso 1 1 calc R U . . .
C7 C 0.754(4) 0.481(3) 0.2588(8) 0.092(10) Uani 1 1 d . . . . .
H7A H 0.801958 0.524863 0.239321 0.11 Uiso 1 1 calc R U . . .
H7B H 0.809475 0.413071 0.262138 0.11 Uiso 1 1 calc R U . . .
C8 C 0.714(3) 0.476(3) 0.3285(8) 0.085(9) Uani 1 1 d . . . . .
H8A H 0.72905 0.514553 0.351831 0.128 Uiso 1 1 calc R U . . .
H8B H 0.771755 0.409246 0.328115 0.128 Uiso 1 1 calc R U . . .
H8C H 0.612715 0.456051 0.326286 0.128 Uiso 1 1 calc R U . . .
C9 C 0.654(3) 0.648(2) 0.2940(8) 0.076(7) Uani 1 1 d . . . . .
H9A H 0.559698 0.624142 0.285426 0.114 Uiso 1 1 calc R U . . .
H9B H 0.692363 0.701858 0.276479 0.114 Uiso 1 1 calc R U . . .
H9C H 0.64428 0.68236 0.318365 0.114 Uiso 1 1 calc R U . . .
C10 C 0.909(3) 0.584(5) 0.3023(10) 0.110(14) Uani 1 1 d . . . . .
H10A H 0.931234 0.582616 0.328698 0.164 Uiso 1 1 calc R U . . .
H10B H 0.920938 0.658942 0.292923 0.164 Uiso 1 1 calc R U . . .
H10C H 0.972495 0.534924 0.288965 0.164 Uiso 1 1 calc R U . . .
C11A C 0.727(12) 0.349(5) 0.4787(16) 0.20(5) Uani 0.53(5) 1 d D U P A 1
H11A H 0.772682 0.353728 0.454029 0.244 Uiso 0.53(5) 1 calc R U P A 1
H11B H 0.626732 0.371869 0.476374 0.244 Uiso 0.53(5) 1 calc R U P A 1
C11B C 0.672(18) 0.355(5) 0.512(2) 0.21(5) Uani 0.47(5) 1 d . U P A 2
H11C H 0.568091 0.365513 0.509485 0.247 Uiso 0.47(5) 1 calc R U P A 2
H11D H 0.701552 0.373811 0.537853 0.247 Uiso 0.47(5) 1 calc R U P A 2
C12A C 0.807(8) 0.424(4) 0.5067(11) 0.094(15) Uani 0.53(5) 1 d D U P A 1
H12A H 0.781659 0.402909 0.532279 0.113 Uiso 0.53(5) 1 calc R U P A 1
H12B H 0.911425 0.415245 0.503693 0.113 Uiso 0.53(5) 1 calc R U P A 1
C12B C 0.760(12) 0.416(6) 0.4826(17) 0.103(16) Uani 0.47(5) 1 d . U P A 2
H12C H 0.712177 0.413464 0.458194 0.123 Uiso 0.47(5) 1 calc R U P A 2
H12D H 0.857111 0.385067 0.480221 0.123 Uiso 0.47(5) 1 calc R U P A 2
C13 C 0.609(4) 0.573(5) 0.5093(15) 0.15(2) Uani 1 1 d . . . . .
H13A H 0.584658 0.542107 0.533515 0.223 Uiso 1 1 calc R U . . .
H13B H 0.598917 0.652458 0.510128 0.223 Uiso 1 1 calc R U . . .
H13C H 0.544299 0.542987 0.490576 0.223 Uiso 1 1 calc R U . . .
C14 C 0.800(6) 0.589(4) 0.4633(9) 0.13(2) Uani 1 1 d . . . . .
H14A H 0.766744 0.664731 0.46207 0.2 Uiso 1 1 calc R U . . .
H14B H 0.902996 0.586493 0.459637 0.2 Uiso 1 1 calc R U . . .
H14C H 0.752677 0.546144 0.443859 0.2 Uiso 1 1 calc R U . . .
C15 C 0.859(4) 0.594(4) 0.5307(10) 0.107(12) Uani 1 1 d . . . . .
H15A H 0.955183 0.562733 0.529653 0.161 Uiso 1 1 calc R U . . .
H15B H 0.81682 0.579132 0.554877 0.161 Uiso 1 1 calc R U . . .
H15C H 0.865453 0.673594 0.527059 0.161 Uiso 1 1 calc R U . . .
N1 N 0.7303(18) 1.0413(14) 0.3848(4) 0.047(3) Uani 1 1 d . . . . .
N2 N 0.756(2) 0.5487(16) 0.2965(5) 0.057(4) Uani 1 1 d . . . . .
N3 N 0.764(3) 0.5427(17) 0.4994(5) 0.065(5) Uani 1 1 d . . . . .
Br1 Br 0.1985(3) 0.0888(2) 0.38554(7) 0.0628(5) Uani 1 1 d . . . . .
Br2 Br 0.0308(3) 0.2474(2) 0.29875(6) 0.0589(5) Uani 1 1 d . . . . .
Br3 Br 0.4612(3) 0.2164(2) 0.30592(7) 0.0601(5) Uani 1 1 d . . . . .
Br4 Br 0.4597(3) 0.3721(2) 0.40796(7) 0.0587(5) Uani 1 1 d . . . . .
Br5 Br 0.2801(2) 0.52610(18) 0.32399(5) 0.0530(4) Uani 1 1 d . . . . .
Br6 Br 0.0285(2) 0.4052(2) 0.40184(7) 0.0611(5) Uani 1 1 d . . . . .
Br7 Br 0.2439(4) 0.5962(2) 0.48331(6) 0.0683(6) Uani 1 1 d . . . . .
Br8 Br 0.0681(4) 0.7427(3) 0.39439(9) 0.0827(8) Uani 1 1 d . . . . .
Br9 Br 0.5028(3) 0.7172(3) 0.39931(9) 0.0768(7) Uani 1 1 d . . . . .
Br10 Br 0.8368(6) 0.9266(4) 0.27659(10) 0.1158(16) Uani 1 1 d . . . . .
Br11 Br 0.6551(8) 0.3593(5) 0.19995(13) 0.140(2) Uani 1 1 d . . . . .
Br12 Br 0.7373(8) 0.1979(3) 0.49702(10) 0.1233(18) Uani 1 1 d . . . . .
Bi1 Bi 0.24088(8) 0.29050(5) 0.35131(2) 0.04277(17) Uani 1 1 d . . . . .
Bi2 Bi 0.26557(8) 0.57928(5) 0.40446(2) 0.04485(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.50(2) . ?
C1 Br10 1.97(3) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 N1 1.50(3) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 N1 1.50(3) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 N1 1.47(3) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 N1 1.50(3) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.44(5) . ?
C6 Br11 2.05(4) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 N2 1.56(3) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 N2 1.48(3) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 N2 1.52(3) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 N2 1.48(4) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11A C12A 1.53(3) . ?
C11A Br12 1.92(6) . ?
C11A H11A 0.97 . ?
C11A H11B 0.97 . ?
C11B C12B 1.52(9) . ?
C11B Br12 2.05(9) . ?
C11B H11C 0.97 . ?
C11B H11D 0.97 . ?
C12A N3 1.50(6) . ?
C12A H12A 0.97 . ?
C12A H12B 0.97 . ?
C12B N3 1.64(7) . ?
C12B H12C 0.97 . ?
C12B H12D 0.97 . ?
C13 N3 1.51(4) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 N3 1.44(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 N3 1.54(5) . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
Br1 Bi1 2.734(2) . ?
Br2 Bi1 2.734(2) . ?
Br3 Bi1 2.736(2) . ?
Br4 Bi1 3.007(2) . ?
Br4 Bi2 3.063(2) . ?
Br5 Bi2 2.928(2) . ?
Br5 Bi1 3.009(2) . ?
Br6 Bi1 2.987(2) . ?
Br6 Bi2 3.020(2) . ?
Br7 Bi2 2.811(2) . ?
Br8 Bi2 2.696(3) . ?
Br9 Bi2 2.744(3) . ?

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
C2 C1 Br10 106(2) . . ?
C2 C1 H1A 110.6 . . ?
Br10 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
Br10 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
N1 C2 C1 114(2) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 Br11 100(3) . . ?
C7 C6 H6A 111.7 . . ?
Br11 C6 H6A 111.7 . . ?
C7 C6 H6B 111.7 . . ?
Br11 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
C6 C7 N2 113(3) . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
N2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C11A Br12 108(5) . . ?
C12A C11A H11A 110.1 . . ?
Br12 C11A H11A 110.1 . . ?
C12A C11A H11B 110.1 . . ?
Br12 C11A H11B 110.1 . . ?
H11A C11A H11B 108.4 . . ?
C12B C11B Br12 96(6) . . ?
C12B C11B H11C 112.6 . . ?
Br12 C11B H11C 112.6 . . ?
C12B C11B H11D 112.6 . . ?
Br12 C11B H11D 112.6 . . ?
H11C C11B H11D 110.1 . . ?
N3 C12A C11A 109(4) . . ?
N3 C12A H12A 109.9 . . ?
C11A C12A H12A 109.9 . . ?
N3 C12A H12B 109.9 . . ?
C11A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
C11B C12B N3 102(5) . . ?
C11B C12B H12C 111.4 . . ?
N3 C12B H12C 111.4 . . ?
C11B C12B H12D 111.4 . . ?
N3 C12B H12D 111.4 . . ?
H12C C12B H12D 109.2 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 N1 C5 113(2) . . ?
C4 N1 C3 108(2) . . ?
C5 N1 C3 111(2) . . ?
C4 N1 C2 111.7(19) . . ?
C5 N1 C2 113(2) . . ?
C3 N1 C2 101(2) . . ?
C10 N2 C8 108(2) . . ?
C10 N2 C9 111(3) . . ?
C8 N2 C9 110(2) . . ?
C10 N2 C7 106(2) . . ?
C8 N2 C7 110(2) . . ?
C9 N2 C7 110.5(18) . . ?
C14 N3 C12A 117(3) . . ?
C14 N3 C13 109(3) . . ?
C12A N3 C13 116(4) . . ?
C14 N3 C15 111(3) . . ?
C12A N3 C15 96(3) . . ?
C13 N3 C15 106(3) . . ?
C14 N3 C12B 92(3) . . ?
C13 N3 C12B 107(5) . . ?
C15 N3 C12B 131(4) . . ?
Bi1 Br4 Bi2 81.21(6) . . ?
Bi2 Br5 Bi1 83.41(5) . . ?
Bi1 Br6 Bi2 82.24(6) . . ?
Br2 Bi1 Br1 92.00(8) . . ?
Br2 Bi1 Br3 93.47(7) . . ?
Br1 Bi1 Br3 94.55(8) . . ?
Br2 Bi1 Br6 91.97(8) . . ?
Br1 Bi1 Br6 92.74(8) . . ?
Br3 Bi1 Br6 170.74(8) . . ?
Br2 Bi1 Br4 171.85(8) . . ?
Br1 Bi1 Br4 94.96(8) . . ?
Br3 Bi1 Br4 90.20(7) . . ?
Br6 Bi1 Br4 83.48(6) . . ?
Br2 Bi1 Br5 92.45(7) . . ?
Br1 Bi1 Br5 172.22(8) . . ?
Br3 Bi1 Br5 91.54(7) . . ?
Br6 Bi1 Br5 80.74(7) . . ?
Br4 Bi1 Br5 80.18(7) . . ?
Br8 Bi2 Br9 95.05(12) . . ?
Br8 Bi2 Br7 91.81(9) . . ?
Br9 Bi2 Br7 94.54(10) . . ?
Br8 Bi2 Br5 93.44(8) . . ?
Br9 Bi2 Br5 91.72(8) . . ?
Br7 Bi2 Br5 171.45(7) . . ?
Br8 Bi2 Br6 90.74(10) . . ?
Br9 Bi2 Br6 171.35(9) . . ?
Br7 Bi2 Br6 91.69(8) . . ?
Br5 Bi2 Br6 81.51(7) . . ?
Br8 Bi2 Br4 171.15(10) . . ?
Br9 Bi2 Br4 91.64(9) . . ?
Br7 Bi2 Br4 93.43(8) . . ?
Br5 Bi2 Br4 80.56(6) . . ?
Br6 Bi2 Br4 81.99(7) . . ?

