# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2421798'
loop_
_audit_author_name
_audit_author_address
'Amey P. Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2026-01-28 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         'C44 H48 Bi2 Cl6 N8 Se4, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H54 Bi2 Cl6 N10 Se4'
_chemical_formula_weight         1717.51

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   11.0388(2)
_cell_length_b                   11.96160(10)
_cell_length_c                   13.6884(2)
_cell_angle_alpha                64.1150(10)
_cell_angle_beta                 67.9020(10)
_cell_angle_gamma                89.3250(10)
_cell_volume                     1481.24(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    16886
_cell_measurement_theta_min      3.9550
_cell_measurement_theta_max      76.6830

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    17.156
_shelx_estimated_absorpt_T_min   0.279
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_T_min  0.26174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_exptl_absorpt_empirical_full_max 2.154
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18923
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.940
_diffrn_reflns_theta_max         76.933
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1345540000
_diffrn_orient_matrix_UB_12      0.0117904000
_diffrn_orient_matrix_UB_13      0.0077240000
_diffrn_orient_matrix_UB_21      -0.0127199000
_diffrn_orient_matrix_UB_22      -0.1448503000
_diffrn_orient_matrix_UB_23      0.0572544000
_diffrn_orient_matrix_UB_31      0.0721512000
_diffrn_orient_matrix_UB_32      0.0090200000
_diffrn_orient_matrix_UB_33      -0.1245738000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -50.00   0.50    0.16    --  -47.82 -33.00   2.00  142
  2  ω    -31.00  24.00   0.50    0.16    --  -47.82  33.00 161.00  110
  3  ω    -20.00  37.00   0.50    0.16    --   47.82 -33.00   2.00  114
  4  ω     67.00 119.00   0.50    0.16    --   47.82  33.00 161.00  104
  5  ω   -151.00-112.00   0.50    0.66    --  -86.25 -33.00   2.00   78
  6  ω    -38.00 -13.00   0.50    0.66    --  -86.25  33.00 161.00   50
  7  ω     98.00 172.00   0.50    0.66    --  107.74  33.00 161.00  148
  8  ω    -16.00  28.00   0.50    0.16    --  -47.82  19.00 -60.00   88
  9  ω    -81.00 -30.00   0.50    0.16    --  -47.82 125.00  30.00  102
 10  ω    -16.00  22.00   0.50    0.16    --  -47.82  19.00 -90.00   76
 11  ω     57.00  91.00   0.50    0.16    --   47.82-125.00  60.00   68
 12  ω    -13.00  26.00   0.50    0.16    --   47.82 -19.00-120.00   78
 13  ω    -42.00 -13.00   0.50    0.66    --  -86.25  37.00   0.00   58
 14  ω    -42.00 -17.00   0.50    0.66    --  -86.25  37.00-180.00   50
 15  ω    -40.00 -15.00   0.50    0.66    --  -86.25  37.00-150.00   50
 16  ω   -147.00-121.00   0.50    0.66    --  -86.25 -37.00-120.00   52
 17  ω    -42.00 -17.00   0.50    0.66    --  -86.25  37.00 -60.00   50
 18  ω    -79.00 -13.00   0.50    0.66    --  -86.25 125.00-150.00  132
 19  ω    -63.00 -15.00   0.50    0.66    --  -86.25  57.00  60.00   96
 20  ω    -42.00 -17.00   0.50    0.66    --  -86.25  37.00 -30.00   50
 21  ω     41.00  67.00   0.50    0.66    --  107.74-108.00-154.31   52
 22  ω     35.00  61.00   0.50    0.66    --  107.74 -99.00 -90.00   52
 23  ω     35.00  64.00   0.50    0.66    --  107.74 -57.00-180.00   58
 24  ω     35.00  66.00   0.50    0.66    --  107.74 -57.00 -60.00   62
 25  ω     49.00  75.00   0.50    0.66    --  107.74 -99.00-120.00   52
 26  ω     82.00 107.00   0.50    0.66    --  107.74-110.00   9.04   50
 27  ω     35.00  65.00   0.50    0.66    --  107.74 -57.00 -90.00   60
 28  ω     36.00  61.00   0.50    0.66    --  107.74 -57.00-120.00   50
 29  ω    132.00 165.00   0.50    0.66    --  107.74  19.00  90.00   66
 30  ω    100.00 178.00   0.50    0.66    --  107.74  57.00   0.00  156
 31  ω     98.00 151.00   0.50    0.66    --  107.74 125.00  90.00  106
 32  ω     40.00 106.00   0.50    0.66    --  107.74 -99.00-150.00  132
 33  ω     35.00 106.00   0.50    0.66    --  107.74 -99.00  90.00  142
 34  ω     41.00  82.00   0.50    0.66    --  107.74-107.00  51.91   82
 35  ω     95.00 120.00   0.50    0.66    --  107.74  19.00  90.00   50
 36  ω     64.00 103.00   0.50    0.66    --  107.74 -99.00 -90.00   78
 37  ω     64.00 103.00   0.50    0.66    --  107.74 -99.00 150.00   78
 38  ω     49.00  75.00   0.50    0.66    --  107.74-110.00   9.04   52
 39  ω     63.00 105.00   0.50    0.66    --  107.74 -99.00   0.00   84
 40  ω     40.00 105.00   0.50    0.66    --  107.74 -99.00 -60.00  130
 41  ω     38.00 100.00   0.50    0.66    --  107.74 -77.00  90.00  124
 42  ω    132.00 171.00   0.50    0.66    --  107.74  57.00-150.00   78
 43  ω     95.00 138.00   0.50    0.66    --  107.74 125.00-120.00   86
 44  ω     78.00 107.00   0.50    0.66    --  107.74-108.00-154.31   58
 45  ω     35.00  66.00   0.50    0.66    --  107.74 -57.00 150.00   62
 46  ω     51.00 107.00   0.50    0.66    --  107.74-102.00  79.61  112
;
_reflns_number_total             5967
_reflns_number_gt                5695
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_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)+(0.0269P)²+3.9617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5967
_refine_ls_number_parameters     310
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0704
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_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 0.1134(5) 0.2597(5) 0.5722(4) 0.0448(10) Uani 1 1 d . . . . .
C2 C -0.0372(7) 0.2891(7) 0.4968(6) 0.078(2) Uani 1 1 d . . . . .
H2 H -0.082026 0.289012 0.451326 0.094 Uiso 1 1 calc R U . . .
C3 C -0.0701(6) 0.3368(7) 0.5710(6) 0.0698(18) Uani 1 1 d . . . . .
H3 H -0.143203 0.375429 0.588842 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1470(9) 0.1742(8) 0.4302(6) 0.089(2) Uani 1 1 d . . . . .
H4A H 0.240364 0.208544 0.391547 0.134 Uiso 1 1 calc R U . . .
H4B H 0.114057 0.185956 0.371348 0.134 Uiso 1 1 calc R U . . .
H4C H 0.132791 0.085542 0.483243 0.134 Uiso 1 1 calc R U . . .
C5 C 0.0110(6) 0.3407(5) 0.7174(5) 0.0606(14) Uani 1 1 d . . . . .
H5A H -0.036605 0.409804 0.715294 0.073 Uiso 1 1 calc R U . . .
H5B H 0.099118 0.365453 0.709051 0.073 Uiso 1 1 calc R U . . .
C6 C -0.0608(5) 0.2256(5) 0.8358(5) 0.0508(11) Uani 1 1 d . . . . .
C7 C -0.1171(6) 0.1163(6) 0.8476(5) 0.0613(14) Uani 1 1 d . . . . .
H7 H -0.110497 0.112134 0.779532 0.074 Uiso 1 1 calc R U . . .
C8 C -0.1829(7) 0.0128(6) 0.9569(6) 0.0750(18) Uani 1 1 d . . . . .
H8 H -0.221243 -0.059109 0.961427 0.090 Uiso 1 1 calc R U . . .
C9 C -0.1928(8) 0.0137(8) 1.0583(6) 0.080(2) Uani 1 1 d . . . . .
H9 H -0.237545 -0.056652 1.132155 0.096 Uiso 1 1 calc R U . . .
C10 C -0.1368(11) 0.1177(11) 1.0499(7) 0.110(3) Uani 1 1 d . . . . .
H10 H -0.143137 0.119600 1.118827 0.132 Uiso 1 1 calc R U . . .
C11 C -0.0694(9) 0.2232(8) 0.9400(7) 0.091(2) Uani 1 1 d . . . . .
H11 H -0.029244 0.293554 0.936602 0.109 Uiso 1 1 calc R U . . .
C12 C 0.5980(4) 0.6806(4) 0.0831(3) 0.0518(12) Uani 1 1 d G . . . .
N3 N 0.5014(4) 0.7587(4) 0.0699(4) 0.084(2) Uani 1 1 d G . . . .
C13 C 0.4709(5) 0.7612(5) -0.0229(5) 0.140(6) Uani 1 1 d G . . . .
H13 H 0.410586 0.805321 -0.049932 0.168 Uiso 1 1 calc R U . . .
C14 C 0.5486(6) 0.6846(6) -0.0671(3) 0.124(5) Uani 1 1 d G . . . .
H14 H 0.548086 0.669748 -0.128190 0.149 Uiso 1 1 calc R U . . .
N4 N 0.6271(4) 0.6348(4) -0.0016(3) 0.0762(16) Uani 1 1 d G U . . .
C15 C 0.4438(9) 0.8183(8) 0.1410(9) 0.123(4) Uani 1 1 d . . . . .
H15A H 0.510108 0.882280 0.125450 0.185 Uiso 1 1 calc R U . . .
H15B H 0.408874 0.756732 0.223631 0.185 Uiso 1 1 calc R U . . .
H15C H 0.373106 0.856319 0.122283 0.185 Uiso 1 1 calc R U . . .
C16 C 0.7275(9) 0.5664(8) -0.0257(7) 0.097(3) Uani 1 1 d . U . . .
H16A H 0.704386 0.517150 -0.058825 0.117 Uiso 1 1 calc R U . . .
H16B H 0.731269 0.507576 0.048766 0.117 Uiso 1 1 calc R U . . .
C17 C 0.8642(7) 0.6470(6) -0.1112(5) 0.0671(16) Uani 1 1 d . U . . .
C18 C 0.8855(6) 0.7760(6) -0.1667(5) 0.0612(14) Uani 1 1 d . . . . .
H18 H 0.814719 0.817814 -0.151094 0.073 Uiso 1 1 calc R U . . .
C19 C 1.0117(7) 0.8446(8) -0.2456(6) 0.0747(18) Uani 1 1 d . . . . .
H19 H 1.025138 0.932402 -0.282682 0.090 Uiso 1 1 calc R U . . .
C20 C 1.1170(8) 0.7854(11) -0.2703(8) 0.088(2) Uani 1 1 d . . . . .
H20 H 1.202022 0.832365 -0.322686 0.105 Uiso 1 1 calc R U . . .
C21 C 1.0967(11) 0.6607(13) -0.2188(10) 0.116(3) Uani 1 1 d . . . . .
H21 H 1.168117 0.620332 -0.236892 0.139 Uiso 1 1 calc R U . . .
C22 C 0.9726(12) 0.5893(9) -0.1390(9) 0.110(3) Uani 1 1 d . . . . .
H22 H 0.961262 0.501594 -0.103457 0.132 Uiso 1 1 calc R U . . .
C24 C 0.4497(12) 0.9492(9) 0.3839(11) 0.137(5) Uani 1 1 d . . . . .
H24A H 0.536782 0.972283 0.320528 0.205 Uiso 1 1 calc R U . . .
H24B H 0.434903 0.861710 0.440363 0.205 Uiso 1 1 calc R U . . .
H24C H 0.443250 1.000364 0.422927 0.205 Uiso 1 1 calc R U . . .
C25 C 0.3536(11) 0.9684(7) 0.3368(9) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.0767(5) 0.2386(5) 0.4979(4) 0.0589(12) Uani 1 1 d . . . . .
N2 N 0.0232(4) 0.3194(4) 0.6176(4) 0.0513(10) Uani 1 1 d . . . . .
N5 N 0.2789(13) 0.9826(9) 0.2984(12) 0.147(4) Uani 1 1 d . . . . .
Cl1 Cl 0.29810(12) 0.49359(13) 0.28235(11) 0.0538(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54712(14) 0.28647(14) 0.29859(13) 0.0597(3) Uani 1 1 d . . . . .
Cl3 Cl 0.64076(14) 0.40294(14) 0.49587(13) 0.0578(3) Uani 1 1 d . . . . .
Se1 Se 0.26013(6) 0.21511(6) 0.60648(5) 0.05812(16) Uani 1 1 d . . . . .
Se2 Se 0.66840(6) 0.64519(6) 0.19023(5) 0.05570(15) Uani 1 1 d . . . . .
Bi1 Bi 0.45841(2) 0.43516(2) 0.38980(2) 0.03696(7) Uani 1 1 d . . . . .


_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 N2 1.338(7) . ?
C1 N1 1.342(7) . ?
C1 Se1 1.860(5) . ?
C2 C3 1.309(11) . ?
C2 N1 1.391(9) . ?
C2 H2 0.9300 . ?
C3 N2 1.373(8) . ?
C3 H3 0.9300 . ?
C4 N1 1.456(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.454(8) . ?
C5 C6 1.504(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.372(8) . ?
C6 C11 1.381(9) . ?
C7 C8 1.373(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.356(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.335(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.4200 . ?
C12 N3 1.4200 . ?
C12 Se2 1.801(3) . ?
N3 C15 1.410(11) . ?
N3 C13 1.4200 . ?
C13 C14 1.4200 . ?
C13 H13 0.9300 . ?
C14 N4 1.4200 . ?
C14 H14 0.9300 . ?
N4 C16 1.395(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.516(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.366(9) . ?
C17 C22 1.386(12) . ?
C18 C19 1.378(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.320(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 C25 1.405(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N5 1.108(13) . ?
Cl1 Bi1 2.6105(12) . ?
Cl2 Bi1 2.5805(13) . ?
Cl3 Bi1 2.8285(13) . ?
Cl3 Bi1 2.9505(13) 2_666 ?
Se1 Bi1 2.9919(6) . ?
Se2 Bi1 2.9202(6) . ?

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
N2 C1 N1 106.4(5) . . ?
N2 C1 Se1 126.4(4) . . ?
N1 C1 Se1 127.1(4) . . ?
C3 C2 N1 108.0(6) . . ?
C3 C2 H2 126.0 . . ?
N1 C2 H2 126.0 . . ?
C2 C3 N2 107.3(6) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
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 . . ?
N2 C5 C6 112.6(5) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C11 115.9(6) . . ?
C7 C6 C5 123.1(5) . . ?
C11 C6 C5 120.9(6) . . ?
C6 C7 C8 121.9(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 118.5(7) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.2(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 121.2(7) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N4 C12 N3 108.0 . . ?
N4 C12 Se2 126.6(2) . . ?
N3 C12 Se2 125.4(2) . . ?
C15 N3 C12 125.0(6) . . ?
C15 N3 C13 127.0(6) . . ?
C12 N3 C13 108.0 . . ?
C14 C13 N3 108.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C13 H13 126.0 . . ?
C13 C14 N4 108.0 . . ?
C13 C14 H14 126.0 . . ?
N4 C14 H14 126.0 . . ?
C16 N4 C12 125.4(5) . . ?
C16 N4 C14 126.2(5) . . ?
C12 N4 C14 108.0 . . ?
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 . . ?
N4 C16 C17 114.3(6) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C22 117.6(7) . . ?
C18 C17 C16 122.7(7) . . ?
C22 C17 C16 119.6(7) . . ?
C17 C18 C19 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.2(8) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.5(9) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 120.5(9) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C24 178.7(13) . . ?
C1 N1 C2 108.4(6) . . ?
C1 N1 C4 124.7(6) . . ?
C2 N1 C4 126.9(6) . . ?
C1 N2 C3 109.9(5) . . ?
C1 N2 C5 124.8(5) . . ?
C3 N2 C5 124.3(6) . . ?
Bi1 Cl3 Bi1 96.36(4) . 2_666 ?
C1 Se1 Bi1 96.13(14) . . ?
C12 Se2 Bi1 97.24(12) . . ?
Cl2 Bi1 Cl1 90.38(5) . . ?
Cl2 Bi1 Cl3 94.17(4) . . ?
Cl1 Bi1 Cl3 173.21(4) . . ?
Cl2 Bi1 Se2 91.15(4) . . ?
Cl1 Bi1 Se2 92.05(3) . . ?
Cl3 Bi1 Se2 82.84(3) . . ?
Cl2 Bi1 Cl3 177.26(4) . 2_666 ?
Cl1 Bi1 Cl3 91.95(4) . 2_666 ?
Cl3 Bi1 Cl3 83.64(4) . 2_666 ?
Se2 Bi1 Cl3 90.21(3) . 2_666 ?
Cl2 Bi1 Se1 89.24(4) . . ?
Cl1 Bi1 Se1 93.38(3) . . ?
Cl3 Bi1 Se1 91.72(3) . . ?
Se2 Bi1 Se1 174.559(16) . . ?
Cl3 Bi1 Se1 89.19(3) 2_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.2(7) . . . . ?
N2 C5 C6 C7 -4.7(8) . . . . ?
N2 C5 C6 C11 172.9(6) . . . . ?
C11 C6 C7 C8 2.7(10) . . . . ?
C5 C6 C7 C8 -179.6(6) . . . . ?
C6 C7 C8 C9 -1.3(12) . . . . ?
C7 C8 C9 C10 -0.1(13) . . . . ?
C8 C9 C10 C11 -0.2(16) . . . . ?
C7 C6 C11 C10 -2.9(13) . . . . ?
C5 C6 C11 C10 179.3(8) . . . . ?
C9 C10 C11 C6 1.8(17) . . . . ?
N4 C12 N3 C15 177.8(6) . . . . ?
Se2 C12 N3 C15 -1.5(6) . . . . ?
N4 C12 N3 C13 0.0 . . . . ?
Se2 C12 N3 C13 -179.3(3) . . . . ?
C15 N3 C13 C14 -177.7(6) . . . . ?
C12 N3 C13 C14 0.0 . . . . ?
N3 C13 C14 N4 0.0 . . . . ?
N3 C12 N4 C16 172.6(5) . . . . ?
Se2 C12 N4 C16 -8.2(6) . . . . ?
N3 C12 N4 C14 0.0 . . . . ?
Se2 C12 N4 C14 179.3(3) . . . . ?
C13 C14 N4 C16 -172.5(5) . . . . ?
C13 C14 N4 C12 0.0 . . . . ?
C12 N4 C16 C17 -82.3(7) . . . . ?
C14 N4 C16 C17 88.9(7) . . . . ?
N4 C16 C17 C18 -4.6(11) . . . . ?
N4 C16 C17 C22 178.0(7) . . . . ?
C22 C17 C18 C19 -1.1(10) . . . . ?
C16 C17 C18 C19 -178.5(7) . . . . ?
C17 C18 C19 C20 0.3(10) . . . . ?
C18 C19 C20 C21 1.1(12) . . . . ?
C19 C20 C21 C22 -1.5(16) . . . . ?
C20 C21 C22 C17 0.6(17) . . . . ?
C18 C17 C22 C21 0.7(14) . . . . ?
C16 C17 C22 C21 178.2(9) . . . . ?
N2 C1 N1 C2 1.2(5) . . . . ?
Se1 C1 N1 C2 -179.0(4) . . . . ?
N2 C1 N1 C4 -179.3(5) . . . . ?
Se1 C1 N1 C4 0.6(7) . . . . ?
C3 C2 N1 C1 -1.5(7) . . . . ?
C3 C2 N1 C4 179.0(6) . . . . ?
N1 C1 N2 C3 -0.5(6) . . . . ?
Se1 C1 N2 C3 179.7(4) . . . . ?
N1 C1 N2 C5 168.7(4) . . . . ?
Se1 C1 N2 C5 -11.2(7) . . . . ?
C2 C3 N2 C1 -0.4(7) . . . . ?
C2 C3 N2 C5 -169.7(5) . . . . ?
C6 C5 N2 C1 -79.5(6) . . . . ?
C6 C5 N2 C3 88.2(7) . . . . ?
N2 C1 Se1 Bi1 -98.8(4) . . . . ?
N1 C1 Se1 Bi1 81.4(4) . . . . ?
N4 C12 Se2 Bi1 -94.5(3) . . . . ?
N3 C12 Se2 Bi1 84.6(3) . . . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -2.628
_refine_diff_density_rms         0.263



