# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_5137-193k_auto
_database_code_depnum_ccdc_archive 'CCDC 2393673'
loop_
_audit_author_name
_audit_author_address
'qianjun gu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi4 Cl20, 8(C4 H10 N)'
_chemical_formula_sum            'C32 H80 Bi4 Cl20 N8'
_chemical_formula_weight         2121.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOClBi
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   36.5385(6)
_cell_length_b                   15.7813(3)
_cell_length_c                   11.6585(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6722.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57405
_cell_measurement_temperature    193
_cell_measurement_theta_max      32.0590
_cell_measurement_theta_min      2.0630
_shelx_estimated_absorpt_T_max   0.603
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    11.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            215161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.227
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      193
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  41.00   0.50    0.50    --   -9.38  88.00 -17.00  158
  2  ω    -17.00  40.00   0.50    0.50    --   10.16  88.00 -17.00  114
  3  ω     -6.00  83.00   0.50    0.50    --   10.16  57.00 -60.00  178
  4  ω    -24.00  64.00   0.50    0.50    --   -9.38  38.00 -90.00  176
  5  ω     -4.00  84.00   0.50    0.50    --   10.16  38.00-150.00  176
  6  ω    -82.00 -17.00   0.50    0.50    --   -9.38 -77.00 150.00  130
  7  ω    -82.00   7.00   0.50    0.50    --   -9.38 -57.00  30.00  178
  8  ω    -82.00  14.00   0.50    0.50    --   -9.38 -77.00 -60.00  192
  9  ω    -38.00  39.00   0.50    0.50    --   10.16 -88.00-134.00  154
 10  ω    -18.00  44.00   0.50    0.50    --   10.16 -99.00-180.00  124
 11  ω    -18.00  44.00   0.50    0.50    --   10.16 -99.00   0.00  124
 12  ω    -18.00  44.00   0.50    0.50    --   10.16 -99.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041798000
_diffrn_orient_matrix_UB_12      -0.0137829000
_diffrn_orient_matrix_UB_13      -0.0564147000
_diffrn_orient_matrix_UB_21      -0.0169257000
_diffrn_orient_matrix_UB_22      -0.0219471000
_diffrn_orient_matrix_UB_23      -0.0024799000
_diffrn_orient_matrix_UB_31      -0.0085423000
_diffrn_orient_matrix_UB_32      0.0367094000
_diffrn_orient_matrix_UB_33      -0.0226720000
_diffrn_oxdiff_digest_frames     
;
019382fa28888134c86adbbd647df2bfae01828e9c9
;
_diffrn_oxdiff_digest_hkl        
;
01f0edb344ddbcceb67ecd39cdb95f0a4b25dd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                16401
_reflns_number_total             21498
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         21498
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+3.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.539(4)
 0.461(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
N4 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim N5 \\sim C17 \\sim C18 \\sim
C19 \\sim C20 \\sim N6 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim N7 \\sim
C25 \\sim C26 \\sim C27 \\sim C28: within 2.4A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), N3(H3C,H3D), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), N4(H4C,H4D), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), N5(H5C,H5D), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), N6(H6C,H6D), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), N7(H7C,H7D), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), N8(H8C,H8D), C29(H29A,H29B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.58645(2) 1.01890(2) 0.71800(2) 0.02488(6) Uani 1 1 d . . . . .
Bi2 Bi 0.64947(2) 0.76806(2) 0.42014(2) 0.02652(6) Uani 1 1 d . . . . .
Bi3 Bi 0.60321(2) 0.51215(2) 0.73633(2) 0.02631(6) Uani 1 1 d . . . . .
Bi4 Bi 0.66266(2) 0.26249(2) 0.42896(2) 0.02753(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55762(6) 1.13582(14) 0.84273(19) 0.0464(5) Uani 1 1 d . . . . .
Cl2 Cl 0.55495(6) 0.90216(14) 0.83137(17) 0.0463(5) Uani 1 1 d . . . . .
Cl3 Cl 0.64335(8) 1.01259(16) 0.8703(2) 0.0612(7) Uani 1 1 d . . . . .
Cl4 Cl 0.53227(6) 1.02963(14) 0.56636(19) 0.0426(5) Uani 1 1 d . . . . .
Cl5 Cl 0.62073(6) 0.89589(13) 0.56933(19) 0.0413(5) Uani 1 1 d . . . . .
Cl6 Cl 0.58092(6) 0.76310(14) 0.31267(19) 0.0425(5) Uani 1 1 d . . . . .
Cl7 Cl 0.66662(8) 0.88842(15) 0.2851(2) 0.0586(6) Uani 1 1 d . . . . .
Cl8 Cl 0.71124(6) 0.78549(16) 0.5300(2) 0.0583(6) Uani 1 1 d . . . . .
Cl9 Cl 0.67516(7) 0.65099(14) 0.28788(19) 0.0513(6) Uani 1 1 d . . . . .
Cl10 Cl 0.62140(6) 0.64392(13) 0.5852(2) 0.0408(5) Uani 1 1 d . . . . .
Cl11 Cl 0.57911(8) 0.62585(16) 0.8758(2) 0.0623(7) Uani 1 1 d . . . . .
Cl12 Cl 0.53744(6) 0.50392(15) 0.6267(2) 0.0500(6) Uani 1 1 d . . . . .
Cl13 Cl 0.66937(7) 0.52098(16) 0.8348(2) 0.0553(6) Uani 1 1 d . . . . .
Cl14 Cl 0.58401(6) 0.38551(14) 0.8677(2) 0.0522(6) Uani 1 1 d . . . . .
Cl15 Cl 0.63220(6) 0.39375(13) 0.5744(2) 0.0434(5) Uani 1 1 d . . . . .
Cl16 Cl 0.60339(7) 0.28712(15) 0.2861(2) 0.0623(7) Uani 1 1 d . . . . .
Cl17 Cl 0.62572(8) 0.14356(18) 0.5788(3) 0.0658(7) Uani 1 1 d . . . . .
Cl18 Cl 0.71950(6) 0.25592(15) 0.5676(2) 0.0504(6) Uani 1 1 d . . . . .
Cl19 Cl 0.69533(7) 0.38383(15) 0.3234(2) 0.0581(6) Uani 1 1 d . . . . .
Cl20 Cl 0.68931(7) 0.14656(15) 0.2999(2) 0.0547(6) Uani 1 1 d . . . . .
N1 N 0.5736(2) 0.9769(5) 0.3337(7) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.563617 0.987062 0.403780 0.058 Uiso 1 1 calc R . . . .
H1B H 0.586763 0.928004 0.337285 0.058 Uiso 1 1 calc R . . . .
C1 C 0.5968(3) 1.0462(7) 0.3000(9) 0.055(3) Uani 1 1 d . . . . .
H1C H 0.622318 1.036060 0.324740 0.067 Uiso 1 1 calc R . . . .
H1D H 0.588117 1.099889 0.334617 0.067 Uiso 1 1 calc R . . . .
C2 C 0.5944(3) 1.0504(8) 0.1709(9) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.618214 1.035300 0.135743 0.078 Uiso 1 1 calc R . . . .
H2B H 0.587512 1.108075 0.145522 0.078 Uiso 1 1 calc R . . . .
C3 C 0.5647(3) 0.9857(7) 0.1368(9) 0.059(3) Uani 1 1 d . . . . .
H3A H 0.548592 1.009198 0.076480 0.071 Uiso 1 1 calc R . . . .
H3B H 0.575959 0.932707 0.108193 0.071 Uiso 1 1 calc R . . . .
C4 C 0.5440(2) 0.9701(5) 0.2434(8) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.532682 0.913038 0.243297 0.055 Uiso 1 1 calc R . . . .
H4B H 0.524700 1.013289 0.255057 0.055 Uiso 1 1 calc R . . . .
N2 N 0.6348(3) 0.7901(6) 0.8745(9) 0.074(3) Uani 1 1 d . . . . .
H2C H 0.626140 0.842561 0.857072 0.089 Uiso 1 1 calc R . . . .
H2D H 0.616914 0.751373 0.860224 0.089 Uiso 1 1 calc R . . . .
C5 C 0.6462(4) 0.7862(9) 0.9964(11) 0.080(4) Uani 1 1 d . . . . .
H5A H 0.647801 0.843868 1.029385 0.096 Uiso 1 1 calc R . . . .
H5B H 0.628443 0.752745 1.041839 0.096 Uiso 1 1 calc R . . . .
C6 C 0.6805(4) 0.7471(10) 0.9967(13) 0.099(5) Uani 1 1 d . . . . .
H6A H 0.677844 0.685181 1.007220 0.118 Uiso 1 1 calc R . . . .
H6B H 0.695733 0.769683 1.059992 0.118 Uiso 1 1 calc R . . . .
C7 C 0.6977(4) 0.7656(9) 0.8853(10) 0.082(4) Uani 1 1 d . . . . .
H7A H 0.711222 0.819905 0.888405 0.098 Uiso 1 1 calc R . . . .
H7B H 0.714924 0.719941 0.863610 0.098 Uiso 1 1 calc R . . . .
C8 C 0.6682(4) 0.7706(9) 0.8051(11) 0.081(4) Uani 1 1 d . . . . .
H8A H 0.665293 0.716193 0.763867 0.097 Uiso 1 1 calc R . . . .
H8B H 0.672807 0.816000 0.748206 0.097 Uiso 1 1 calc R . . . .
N3 N 0.5354(2) 0.7595(6) 0.6168(10) 0.072(3) Uani 1 1 d . . . . .
H3C H 0.551873 0.800774 0.599712 0.087 Uiso 1 1 calc R . . . .
H3D H 0.541319 0.736355 0.685836 0.087 Uiso 1 1 calc R . . . .
C9 C 0.53473(16) 0.6935(4) 0.5256(6) 0.0222(14) Uani 1 1 d . . . . .
H9A H 0.550818 0.710525 0.461286 0.027 Uiso 1 1 calc R . . . .
H9B H 0.543749 0.638965 0.556646 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4964(2) 0.6839(5) 0.4844(7) 0.0403(19) Uani 1 1 d . . . . .
H10A H 0.489982 0.623353 0.474521 0.048 Uiso 1 1 calc R . . . .
H10B H 0.492730 0.713717 0.410640 0.048 Uiso 1 1 calc R . . . .
C11 C 0.4737(2) 0.7241(6) 0.5790(8) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.449897 0.744400 0.548927 0.059 Uiso 1 1 calc R . . . .
H11B H 0.469068 0.683188 0.641823 0.059 Uiso 1 1 calc R . . . .
C12 C 0.4964(2) 0.7957(6) 0.6195(8) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.489376 0.812893 0.698179 0.062 Uiso 1 1 calc R . . . .
H12B H 0.494055 0.845151 0.567755 0.062 Uiso 1 1 calc R . . . .
N4 N 0.5877(3) 0.5150(6) 0.3413(10) 0.076(3) Uani 1 1 d . U . . .
H4C H 0.590576 0.567986 0.370757 0.091 Uiso 1 1 calc R . . . .
H4D H 0.585962 0.477388 0.400168 0.091 Uiso 1 1 calc R . . . .
C13 C 0.5538(3) 0.5109(8) 0.2659(10) 0.068(3) Uani 1 1 d . U . . .
H13A H 0.541891 0.454821 0.272725 0.082 Uiso 1 1 calc R . . . .
H13B H 0.536042 0.555192 0.288447 0.082 Uiso 1 1 calc R . . . .
C14 C 0.5664(3) 0.5248(8) 0.1498(11) 0.073(3) Uani 1 1 d . U . . .
H14A H 0.562875 0.584720 0.127423 0.088 Uiso 1 1 calc R . . . .
H14B H 0.552710 0.488391 0.095542 0.088 Uiso 1 1 calc R . . . .
C15 C 0.6065(3) 0.5023(8) 0.1487(11) 0.070(3) Uani 1 1 d . U . . .
H15A H 0.610391 0.448554 0.106621 0.084 Uiso 1 1 calc R . . . .
H15B H 0.620750 0.547480 0.110353 0.084 Uiso 1 1 calc R . . . .
C16 C 0.6180(2) 0.4934(6) 0.2660(8) 0.0459(19) Uani 1 1 d . U . . .
H16A H 0.638995 0.531411 0.281378 0.055 Uiso 1 1 calc R . . . .
H16B H 0.625891 0.434361 0.280551 0.055 Uiso 1 1 calc R . . . .
N5 N 0.7578(3) 0.5300(7) 0.1858(9) 0.093(3) Uani 1 1 d . U . . .
H5C H 0.755956 0.584286 0.211433 0.111 Uiso 1 1 calc R . . . .
H5D H 0.752544 0.494187 0.244724 0.111 Uiso 1 1 calc R . . . .
C17 C 0.7941(3) 0.5138(8) 0.1422(11) 0.082(3) Uani 1 1 d . U . . .
H17A H 0.810471 0.561314 0.163513 0.099 Uiso 1 1 calc R . . . .
H17B H 0.803896 0.461473 0.177554 0.099 Uiso 1 1 calc R . . . .
C18 C 0.7937(3) 0.5049(7) 0.0233(9) 0.054(2) Uani 1 1 d . U . . .
H18A H 0.804298 0.449468 0.001278 0.065 Uiso 1 1 calc R . . . .
H18B H 0.808417 0.550260 -0.012808 0.065 Uiso 1 1 calc R . . . .
C19 C 0.7551(3) 0.5103(7) -0.0158(9) 0.067(2) Uani 1 1 d . U . . .
H19A H 0.751345 0.561254 -0.064008 0.081 Uiso 1 1 calc R . . . .
H19B H 0.748335 0.459534 -0.060930 0.081 Uiso 1 1 calc R . . . .
C20 C 0.7330(3) 0.5156(8) 0.0893(11) 0.075(3) Uani 1 1 d . U . . .
H20A H 0.715218 0.562753 0.083374 0.091 Uiso 1 1 calc R . . . .
H20B H 0.719207 0.462212 0.100792 0.091 Uiso 1 1 calc R . . . .
N6 N 0.71675(19) 0.4720(5) 0.6135(8) 0.0561(18) Uani 1 1 d . U . . .
H6C H 0.709556 0.427074 0.570040 0.067 Uiso 1 1 calc R . . . .
H6D H 0.701248 0.476692 0.674273 0.067 Uiso 1 1 calc R . . . .
C21 C 0.7551(3) 0.4594(6) 0.6545(9) 0.057(2) Uani 1 1 d . U . . .
H21A H 0.759030 0.487768 0.729251 0.068 Uiso 1 1 calc R . . . .
H21B H 0.760827 0.398406 0.662607 0.068 Uiso 1 1 calc R . . . .
C22 C 0.7776(3) 0.4982(6) 0.5651(10) 0.057(2) Uani 1 1 d . U . . .
H22A H 0.781139 0.459025 0.499757 0.068 Uiso 1 1 calc R . . . .
H22B H 0.801823 0.515128 0.595486 0.068 Uiso 1 1 calc R . . . .
C23 C 0.7553(3) 0.5755(6) 0.5295(9) 0.065(2) Uani 1 1 d . U . . .
H23A H 0.761313 0.624774 0.578525 0.078 Uiso 1 1 calc R . . . .
H23B H 0.760303 0.590504 0.448542 0.078 Uiso 1 1 calc R . . . .
C24 C 0.7161(3) 0.5505(7) 0.5445(10) 0.067(3) Uani 1 1 d . U . . .
H24A H 0.702409 0.595620 0.584908 0.081 Uiso 1 1 calc R . . . .
H24B H 0.704470 0.540239 0.469184 0.081 Uiso 1 1 calc R . . . .
N7 N 0.5434(2) 0.2753(7) 0.6162(8) 0.075(2) Uani 1 1 d . U . . .
H7C H 0.554849 0.315374 0.659385 0.090 Uiso 1 1 calc R . . . .
H7D H 0.554962 0.224952 0.627305 0.090 Uiso 1 1 calc R . . . .
C25 C 0.5051(3) 0.2683(8) 0.6511(9) 0.072(3) Uani 1 1 d . U . . .
H25A H 0.496373 0.322264 0.684708 0.087 Uiso 1 1 calc R . . . .
H25B H 0.501970 0.222578 0.708348 0.087 Uiso 1 1 calc R . . . .
C26 C 0.4849(3) 0.2485(8) 0.5446(10) 0.076(3) Uani 1 1 d . U . . .
H26A H 0.483412 0.186511 0.532230 0.091 Uiso 1 1 calc R . . . .
H26B H 0.459883 0.272293 0.546709 0.091 Uiso 1 1 calc R . . . .
C27 C 0.5067(3) 0.2885(10) 0.4566(10) 0.096(3) Uani 1 1 d . U . . .
H27A H 0.496434 0.344894 0.437575 0.115 Uiso 1 1 calc R . . . .
H27B H 0.506654 0.253452 0.386137 0.115 Uiso 1 1 calc R . . . .
C28 C 0.5449(3) 0.2975(10) 0.5019(10) 0.100(3) Uani 1 1 d . U . . .
H28A H 0.561772 0.259587 0.459827 0.120 Uiso 1 1 calc R . . . .
H28B H 0.553488 0.356608 0.493210 0.120 Uiso 1 1 calc R . . . .
N8 N 0.6407(2) 0.2234(5) 0.8979(7) 0.056(2) Uani 1 1 d . . . . .
H8C H 0.635826 0.168094 0.882191 0.067 Uiso 1 1 calc R . . . .
H8D H 0.619874 0.254028 0.886433 0.067 Uiso 1 1 calc R . . . .
C29 C 0.6531(3) 0.2326(8) 1.0174(10) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.632805 0.250741 1.068017 0.081 Uiso 1 1 calc R . . . .
H29B H 0.663410 0.178798 1.046817 0.081 Uiso 1 1 calc R . . . .
C30 C 0.6814(4) 0.2983(8) 1.0097(9) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.700455 0.289287 1.068736 0.090 Uiso 1 1 calc R . . . .
H30B H 0.670538 0.355205 1.020676 0.090 Uiso 1 1 calc R . . . .
C31 C 0.6972(3) 0.2898(8) 0.8914(10) 0.077(4) Uani 1 1 d . . . . .
H31A H 0.704534 0.346048 0.861403 0.092 Uiso 1 1 calc R . . . .
H31B H 0.719071 0.252679 0.892750 0.092 Uiso 1 1 calc R . . . .
C32 C 0.6700(3) 0.2546(9) 0.8234(11) 0.075(4) Uani 1 1 d . . . . .
H32A H 0.680149 0.207372 0.777563 0.091 Uiso 1 1 calc R . . . .
H32B H 0.660247 0.297886 0.770042 0.091 Uiso 1 1 calc R . . . .


_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 Cl1 2.5746(19) . ?
Bi1 Cl2 2.543(2) . ?
Bi1 Cl3 2.736(2) . ?
Bi1 Cl4 2.659(2) . ?
Bi1 Cl5 2.8882(19) . ?
Bi1 Cl17 2.926(2) 1_565 ?
Bi2 Cl5 2.8632(19) . ?
Bi2 Cl6 2.802(2) . ?
Bi2 Cl7 2.545(2) . ?
Bi2 Cl8 2.609(2) . ?
Bi2 Cl9 2.5831(19) . ?
Bi2 Cl10 2.932(2) . ?
Bi3 Cl10 2.805(2) . ?
Bi3 Cl11 2.577(2) . ?
Bi3 Cl12 2.725(2) . ?
Bi3 Cl13 2.680(2) . ?
Bi3 Cl14 2.614(2) . ?
Bi3 Cl15 2.860(2) . ?
Bi4 Cl15 2.899(2) . ?
Bi4 Cl16 2.760(2) . ?
Bi4 Cl17 2.898(3) . ?
Bi4 Cl18 2.633(2) . ?
Bi4 Cl19 2.570(2) . ?
Bi4 Cl20 2.561(2) . ?
N1 C1 1.437(13) . ?
N1 C4 1.514(11) . ?
C1 C2 1.509(14) . ?
C2 C3 1.541(15) . ?
C3 C4 1.477(14) . ?
N2 C5 1.482(15) . ?
N2 C8 1.497(16) . ?
C5 C6 1.398(18) . ?
C6 C7 1.471(19) . ?
C7 C8 1.428(17) . ?
N3 C9 1.489(11) . ?
N3 C12 1.535(12) . ?
C9 C10 1.489(10) . ?
C10 C11 1.519(12) . ?
C11 C12 1.480(12) . ?
N4 C13 1.518(14) . ?
N4 C16 1.455(15) . ?
C13 C14 1.446(17) . ?
C14 C15 1.507(17) . ?
C15 C16 1.438(16) . ?
N5 C17 1.442(15) . ?
N5 C20 1.464(14) . ?
C17 C18 1.394(15) . ?
C18 C19 1.486(14) . ?
C19 C20 1.470(16) . ?
N6 C21 1.494(11) . ?
N6 C24 1.478(12) . ?
C21 C22 1.461(14) . ?
C22 C23 1.524(13) . ?
C23 C24 1.494(13) . ?
N7 C25 1.460(13) . ?
N7 C28 1.380(14) . ?
C25 C26 1.478(14) . ?
C26 C27 1.443(16) . ?
C27 C28 1.499(16) . ?
N8 C29 1.473(15) . ?
N8 C32 1.465(15) . ?
C29 C30 1.465(16) . ?
C30 C31 1.502(16) . ?
C31 C32 1.389(15) . ?

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
Cl1 Bi1 Cl3 88.31(8) . . ?
Cl1 Bi1 Cl4 91.45(7) . . ?
Cl1 Bi1 Cl5 176.45(7) . . ?
Cl1 Bi1 Cl17 91.83(8) . 1_565 ?
Cl2 Bi1 Cl1 92.32(8) . . ?
Cl2 Bi1 Cl3 88.87(8) . . ?
Cl2 Bi1 Cl4 93.14(7) . . ?
Cl2 Bi1 Cl5 91.22(7) . . ?
Cl2 Bi1 Cl17 175.80(9) . 1_565 ?
Cl3 Bi1 Cl5 92.03(7) . . ?
Cl3 Bi1 Cl17 90.67(9) . 1_565 ?
Cl4 Bi1 Cl3 177.98(8) . . ?
Cl4 Bi1 Cl5 88.09(7) . . ?
Cl4 Bi1 Cl17 87.33(8) . 1_565 ?
Cl5 Bi1 Cl17 84.63(9) . 1_565 ?
Cl5 Bi2 Cl10 86.77(7) . . ?
Cl6 Bi2 Cl5 87.90(6) . . ?
Cl6 Bi2 Cl10 87.83(6) . . ?
Cl7 Bi2 Cl5 86.57(7) . . ?
Cl7 Bi2 Cl6 87.96(8) . . ?
Cl7 Bi2 Cl8 90.67(9) . . ?
Cl7 Bi2 Cl9 94.31(8) . . ?
Cl7 Bi2 Cl10 172.25(8) . . ?
Cl8 Bi2 Cl5 86.84(7) . . ?
Cl8 Bi2 Cl6 174.64(7) . . ?
Cl8 Bi2 Cl10 92.92(8) . . ?
Cl9 Bi2 Cl5 179.12(7) . . ?
Cl9 Bi2 Cl6 92.17(7) . . ?
Cl9 Bi2 Cl8 93.10(8) . . ?
Cl9 Bi2 Cl10 92.35(7) . . ?
Cl10 Bi3 Cl15 88.97(7) . . ?
Cl11 Bi3 Cl10 87.76(7) . . ?
Cl11 Bi3 Cl12 91.59(9) . . ?
Cl11 Bi3 Cl13 90.10(9) . . ?
Cl11 Bi3 Cl14 94.07(8) . . ?
Cl11 Bi3 Cl15 176.60(8) . . ?
Cl12 Bi3 Cl10 87.12(7) . . ?
Cl12 Bi3 Cl15 89.19(7) . . ?
Cl13 Bi3 Cl10 90.97(7) . . ?
Cl13 Bi3 Cl12 177.40(8) . . ?
Cl13 Bi3 Cl15 89.02(7) . . ?
Cl14 Bi3 Cl10 176.70(7) . . ?
Cl14 Bi3 Cl12 90.09(7) . . ?
Cl14 Bi3 Cl13 91.76(8) . . ?
Cl14 Bi3 Cl15 89.24(7) . . ?
Cl16 Bi4 Cl15 87.19(7) . . ?
Cl16 Bi4 Cl17 95.13(9) . . ?
Cl17 Bi4 Cl15 86.07(9) . . ?
Cl18 Bi4 Cl15 88.40(7) . . ?
Cl18 Bi4 Cl16 174.15(7) . . ?
Cl18 Bi4 Cl17 88.39(8) . . ?
Cl19 Bi4 Cl15 85.75(7) . . ?
Cl19 Bi4 Cl16 88.32(8) . . ?
Cl19 Bi4 Cl17 170.95(9) . . ?
Cl19 Bi4 Cl18 87.53(8) . . ?
Cl20 Bi4 Cl15 179.74(8) . . ?
Cl20 Bi4 Cl16 92.56(8) . . ?
Cl20 Bi4 Cl17 93.93(9) . . ?
Cl20 Bi4 Cl18 91.86(8) . . ?
Cl20 Bi4 Cl19 94.28(8) . . ?
Bi2 Cl5 Bi1 175.72(9) . . ?
Bi3 Cl10 Bi2 172.11(9) . . ?
Bi3 Cl15 Bi4 174.38(9) . . ?
Bi4 Cl17 Bi1 176.59(12) . 1_545 ?
C1 N1 C4 106.6(7) . . ?
N1 C1 C2 105.8(8) . . ?
C1 C2 C3 105.6(9) . . ?
C4 C3 C2 104.8(8) . . ?
C3 C4 N1 101.8(7) . . ?
C5 N2 C8 106.3(9) . . ?
C6 C5 N2 105.8(11) . . ?
C5 C6 C7 107.0(13) . . ?
C8 C7 C6 105.5(11) . . ?
C7 C8 N2 105.8(10) . . ?
C9 N3 C12 105.1(7) . . ?
C10 C9 N3 108.4(6) . . ?
C9 C10 C11 103.7(6) . . ?
C12 C11 C10 104.1(7) . . ?
C11 C12 N3 103.3(7) . . ?
C16 N4 C13 105.2(9) . . ?
C14 C13 N4 106.1(11) . . ?
C13 C14 C15 106.3(11) . . ?
C16 C15 C14 107.4(10) . . ?
C15 C16 N4 109.1(9) . . ?
C17 N5 C20 105.8(9) . . ?
C18 C17 N5 111.0(10) . . ?
C17 C18 C19 108.1(9) . . ?
C20 C19 C18 105.6(9) . . ?
N5 C20 C19 108.0(9) . . ?
C24 N6 C21 107.4(7) . . ?
C22 C21 N6 104.1(8) . . ?
C21 C22 C23 103.2(8) . . ?
C24 C23 C22 105.6(8) . . ?
N6 C24 C23 105.7(8) . . ?
C28 N7 C25 109.0(9) . . ?
N7 C25 C26 105.1(9) . . ?
C27 C26 C25 103.3(9) . . ?
C26 C27 C28 107.6(10) . . ?
N7 C28 C27 106.3(10) . . ?
C32 N8 C29 107.6(9) . . ?
C30 C29 N8 103.2(9) . . ?
C29 C30 C31 105.4(9) . . ?
C32 C31 C30 106.4(10) . . ?
C31 C32 N8 108.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.733
_oxdiff_exptl_absorpt_empirical_full_min 0.653
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.539(4)
2 0.461(4)

####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 2393674'
loop_
_audit_author_name
_audit_author_address
'qianjun gu'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 Cl10, 4(C4 H10 N)'
_chemical_formula_sum            'C16 H40 Bi2 Cl10 N4'
_chemical_formula_weight         1060.98
_chemical_melting_point          ?
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P c m n'
_space_group_name_Hall           '-P 2n 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   18.2766(14)
_cell_length_b                   8.0882(4)
_cell_length_c                   11.7414(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1735.67(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      29.8580
_cell_measurement_theta_min      2.0680
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.09887
_exptl_absorpt_coefficient_mu    10.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      260(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1389
_reflns_number_total             2033
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.392
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+1.1326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim N2 \\sim C5 \\sim C6 \\sim C7
\\sim C8: within 2.4A with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) N1(0.5) H1A(0.5) H1B(0.5) C1(0.5) H1C(0.5)
 H1D(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) N2(0.5) H2C(0.5) H2D(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 -0.43837(3) -0.250000 0.64837(4) 0.0771(3) Uani 1 2 d S T P . .
Cl1 Cl -0.492(4) 0.011(10) 0.508(7) 0.104(7) Uani 0.5 1 d . . . A 2
Cl2 Cl -0.3194(3) -0.2834(19) 0.5195(7) 0.130(5) Uani 0.5 1 d . . . A 2
Cl3 Cl -0.3865(3) -0.0229(5) 0.7751(4) 0.1696(17) Uani 1 1 d . . . B 2
Cl4 Cl -0.5649(3) -0.250000 0.7719(6) 0.168(3) Uani 1 2 d S T P A 2
N1 N -0.5291(15) 0.220(7) 0.801(2) 0.186(12) Uani 0.5 1 d . U . C -1
H1A H -0.486481 0.255159 0.773694 0.223 Uiso 0.5 1 calc R . . C -1
H1B H -0.530237 0.110086 0.799639 0.223 Uiso 0.5 1 calc R . . C -1
C1 C -0.5902(17) 0.291(7) 0.740(3) 0.185(12) Uani 0.5 1 d . U . C -1
H1C H -0.578275 0.400685 0.711919 0.222 Uiso 0.5 1 calc R . . C -1
H1D H -0.603589 0.221889 0.675239 0.222 Uiso 0.5 1 calc R . . C -1
C2 C -0.6462(19) 0.297(6) 0.818(3) 0.186(12) Uani 0.5 1 d . U . C -1
H2A H -0.672926 0.193813 0.819967 0.223 Uiso 0.5 1 calc R . . C -1
H2B H -0.679992 0.386167 0.800239 0.223 Uiso 0.5 1 calc R . . C -1
C3 C -0.6110(19) 0.327(5) 0.923(3) 0.185(12) Uani 0.5 1 d . U . C -1
H3A H -0.614600 0.442968 0.942252 0.222 Uiso 0.5 1 calc R . . C -1
H3B H -0.634883 0.263484 0.982526 0.222 Uiso 0.5 1 calc R . . C -1
C4 C -0.5424(18) 0.284(8) 0.916(3) 0.185(12) Uani 0.5 1 d . U . C -1
H4A H -0.531491 0.199422 0.972360 0.222 Uiso 0.5 1 calc R . . C -1
H4B H -0.511285 0.378697 0.930817 0.222 Uiso 0.5 1 calc R . . C -1
N2 N -0.3282(9) 0.214(4) 0.5473(17) 0.147(6) Uani 0.5 1 d . U . D -1
H2C H -0.352906 0.264457 0.602675 0.176 Uiso 0.5 1 calc R . . D -1
H2D H -0.349057 0.116786 0.533645 0.176 Uiso 0.5 1 calc R . . D -1
C5 C -0.3284(12) 0.319(4) 0.441(2) 0.141(7) Uani 0.5 1 d . U . D -1
H5A H -0.355803 0.263771 0.381468 0.170 Uiso 0.5 1 calc R . . D -1
H5B H -0.351217 0.424579 0.456597 0.170 Uiso 0.5 1 calc R . . D -1
C6 C -0.2584(13) 0.341(5) 0.408(3) 0.144(6) Uani 0.5 1 d . U . D -1
H6A H -0.249562 0.457408 0.395417 0.173 Uiso 0.5 1 calc R . . D -1
H6B H -0.249947 0.282472 0.337493 0.173 Uiso 0.5 1 calc R . . D -1
C7 C -0.2102(12) 0.283(6) 0.491(2) 0.143(6) Uani 0.5 1 d . U . D -1
H7A H -0.184181 0.374973 0.524726 0.171 Uiso 0.5 1 calc R . . D -1
H7B H -0.174479 0.210000 0.455840 0.171 Uiso 0.5 1 calc R . . D -1
C8 C -0.2503(11) 0.191(4) 0.581(2) 0.146(7) Uani 0.5 1 d . U . D -1
H8A H -0.240815 0.238083 0.655732 0.176 Uiso 0.5 1 calc R . . D -1
H8B H -0.236928 0.075190 0.581581 0.176 Uiso 0.5 1 calc R . . D -1


_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 Cl1 2.95(8) 5_456 ?
Bi1 Cl1 2.86(8) . ?
Bi1 Cl1 2.95(8) 4_446 ?
Bi1 Cl1 2.86(8) 8 ?
Bi1 Cl2 2.662(6) 8 ?
Bi1 Cl2 2.662(6) . ?
Bi1 Cl3 2.547(3) . ?
Bi1 Cl3 2.547(3) 8 ?
Bi1 Cl4 2.729(5) . ?
Cl1 Cl1 0.38(9) 5_456 ?
Cl2 Cl2 0.54(3) 8 ?
N1 C1 1.45(5) . ?
N1 C4 1.47(5) . ?
C1 C2 1.38(3) . ?
C2 C3 1.41(4) . ?
C3 C4 1.30(4) . ?
N2 C5 1.50(3) . ?
N2 C8 1.49(3) . ?
C5 C6 1.35(3) . ?
C6 C7 1.39(3) . ?
C7 C8 1.48(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
Cl1 Bi1 Cl1 95(2) 8 . ?
Cl2 Bi1 Cl1 83.0(19) 8 . ?
Cl2 Bi1 Cl1 92(2) . . ?
Cl2 Bi1 Cl2 11.6(7) 8 . ?
Cl2 Bi1 Cl4 173.6(3) 8 . ?
Cl2 Bi1 Cl4 173.6(3) . . ?
Cl3 Bi1 Cl1 86.2(12) . . ?
Cl3 Bi1 Cl1 178.2(11) 8 . ?
Cl3 Bi1 Cl2 87.4(3) 8 . ?
Cl3 Bi1 Cl2 95.8(3) . . ?
Cl3 Bi1 Cl3 92.3(2) . 8 ?
Cl3 Bi1 Cl4 90.28(16) . . ?
Cl3 Bi1 Cl4 90.27(16) 8 . ?
Cl4 Bi1 Cl1 90.8(19) . . ?
Bi1 Cl1 Bi1 173(2) . 5_456 ?
Cl1 Cl1 Bi1 101(10) 5_456 . ?
Cl2 Cl2 Bi1 84.2(3) 8 . ?
C1 N1 C4 101(3) . . ?
C2 C1 N1 105(3) . . ?
C1 C2 C3 105(3) . . ?
C4 C3 C2 110(3) . . ?
C3 C4 N1 108(3) . . ?
C8 N2 C5 107.0(17) . . ?
C6 C5 N2 108(2) . . ?
C5 C6 C7 111(2) . . ?
C6 C7 C8 111(2) . . ?
C7 C8 N2 103(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
