# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ABB-1
_database_code_depnum_ccdc_archive 'CCDC 2150677'
loop_
_audit_author_name
_audit_author_address
'Mohamed Saber Lassoued'
;School of Chemistry Xian Key Laboratory of Sustainable Energy and Materials Chemistry
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H16 N2), Bi Br6, Ag Br2'
_chemical_formula_sum            'C12 H32 Ag Bi Br8 N4'
_chemical_formula_weight         1188.47
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Ag Ag -0.8971 1.1015 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.191(4)
_cell_length_b                   9.537(4)
_cell_length_c                   17.937(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.20
_cell_angle_gamma                90
_cell_volume                     1364.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.882
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.019
_exptl_transmission_factor_min   0.005
_diffrn_reflns_av_R_equivalents  0.1579
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                2642
_reflns_number_total             3350
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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         3.421
_refine_diff_density_min         -3.492
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.112
_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)+(0.0493P)²+11.6237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups, All N(H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C1(H1C,H1D), C4(H4A,H4B)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 0.5000 0.5000 0.01249(15) Uani 1 2 d S T P . .
Br3 Br 0.23917(11) 0.70107(10) 0.49864(5) 0.0185(2) Uani 1 1 d . . . . .
Br4 Br -0.05823(12) 0.98641(9) 0.35695(5) 0.0173(2) Uani 1 1 d . . . . .
Br1 Br 0.63260(11) 0.52610(11) 0.66161(5) 0.0185(2) Uani 1 1 d . . . . .
Br2 Br 0.25882(11) 0.29718(10) 0.52236(5) 0.0177(2) Uani 1 1 d . . . . .
Ag1 Ag 0.0000 1.0000 0.5000 0.0749(8) Uani 1 2 d S T P . .
N1 N 0.0455(10) 0.9923(8) 0.1239(5) 0.0174(16) Uani 1 1 d . . . . .
H1A H 0.1175 0.9956 0.0936 0.021 Uiso 1 1 calc R . . . .
H1B H -0.0574 1.0027 0.0948 0.021 Uiso 1 1 calc R . . . .
N2 N 0.2630(9) 0.9492(8) 0.2748(4) 0.0136(14) Uani 1 1 d . . . . .
H2 H 0.1744 0.9461 0.3034 0.016 Uiso 1 1 calc R . . . .
C2 C 0.0811(11) 1.1084(10) 0.1790(5) 0.0156(18) Uani 1 1 d . . . . .
H2A H -0.0059 1.1129 0.2077 0.019 Uiso 1 1 calc R . . . .
H2B H 0.0804 1.1962 0.1517 0.019 Uiso 1 1 calc R . . . .
C5 C 0.4312(11) 0.9259(11) 0.3317(5) 0.0189(19) Uani 1 1 d . . . . .
H5A H 0.5210 0.9293 0.3047 0.023 Uiso 1 1 calc R . . . .
H5B H 0.4320 0.8336 0.3545 0.023 Uiso 1 1 calc R . . . .
C3 C 0.0583(11) 0.8516(10) 0.1627(5) 0.0163(18) Uani 1 1 d . . . . .
H3A H 0.0405 0.7779 0.1245 0.020 Uiso 1 1 calc R . . . .
H3B H -0.0278 0.8436 0.1917 0.020 Uiso 1 1 calc R . . . .
C1 C 0.2522(12) 1.0888(10) 0.2347(5) 0.0171(18) Uani 1 1 d . . . . .
H1C H 0.3402 1.0949 0.2066 0.020 Uiso 1 1 calc R . . . .
H1D H 0.2697 1.1634 0.2724 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2294(11) 0.8345(9) 0.2159(5) 0.0146(17) Uani 1 1 d . . . . .
H4A H 0.2353 0.7443 0.2415 0.018 Uiso 1 1 calc R . . . .
H4B H 0.3149 0.8363 0.1864 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4617(15) 1.0375(14) 0.3950(7) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.4821 1.1264 0.3738 0.042 Uiso 1 1 calc GR . . . .
H6B H 0.5574 1.0115 0.4344 0.042 Uiso 1 1 calc GR . . . .
H6C H 0.3648 1.0443 0.4164 0.042 Uiso 1 1 calc GR . . . .


_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 Br3 2.8669(13) 3_666 ?
Bi1 Br3 2.8668(13) . ?
Bi1 Br1 2.8648(15) 3_666 ?
Bi1 Br1 2.8648(15) . ?
Bi1 Br2 2.8578(12) . ?
Bi1 Br2 2.8578(12) 3_666 ?
Br3 Ag1 3.4623(15) . ?
Br4 Ag1 2.5039(14) . ?
Ag1 Br4 2.5039(14) 3_576 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.468(12) . ?
N1 C3 1.504(11) . ?
N2 H2 0.9800 . ?
N2 C5 1.532(11) . ?
N2 C1 1.506(12) . ?
N2 C4 1.502(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.535(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(12) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
Br3 Bi1 Br3 180.0 . 3_666 ?
Br1 Bi1 Br3 93.45(3) 3_666 3_666 ?
Br1 Bi1 Br3 86.55(3) 3_666 . ?
Br1 Bi1 Br3 86.55(3) . 3_666 ?
Br1 Bi1 Br3 93.45(3) . . ?
Br1 Bi1 Br1 180.0 . 3_666 ?
Br2 Bi1 Br3 94.81(4) 3_666 . ?
Br2 Bi1 Br3 85.19(4) 3_666 3_666 ?
Br2 Bi1 Br3 85.19(4) . . ?
Br2 Bi1 Br3 94.81(4) . 3_666 ?
Br2 Bi1 Br1 91.79(3) 3_666 3_666 ?
Br2 Bi1 Br1 88.21(3) . 3_666 ?
Br2 Bi1 Br1 91.79(3) . . ?
Br2 Bi1 Br1 88.21(3) 3_666 . ?
Br2 Bi1 Br2 180.0 . 3_666 ?
Bi1 Br3 Ag1 166.53(3) . . ?
Br4 Ag1 Br3 94.25(3) 3_576 . ?
Br4 Ag1 Br3 85.75(3) . . ?
Br4 Ag1 Br4 180.00(4) . 3_576 ?
H1A N1 H1B 107.9 . . ?
C2 N1 H1A 109.1 . . ?
C2 N1 H1B 109.1 . . ?
C2 N1 C3 112.3(7) . . ?
C3 N1 H1A 109.1 . . ?
C3 N1 H1B 109.1 . . ?
C5 N2 H2 107.9 . . ?
C1 N2 H2 107.9 . . ?
C1 N2 C5 113.1(7) . . ?
C4 N2 H2 107.9 . . ?
C4 N2 C5 110.8(7) . . ?
C4 N2 C1 109.1(7) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C1 110.9(7) . . ?
H2A C2 H2B 108.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
N2 C5 C6 111.2(8) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.2(7) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C1 C2 111.3(7) . . ?
N2 C1 H1C 109.4 . . ?
N2 C1 H1D 109.4 . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H1C C1 H1D 108.0 . . ?
N2 C4 C3 111.0(7) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ABB-2
_database_code_depnum_ccdc_archive 'CCDC 2150680'
loop_
_audit_author_name
_audit_author_address
'Mohamed Saber Lassoued'
;School of Chemistry Xian Key Laboratory of Sustainable Energy and Materials Chemistry
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H16 N2), Bi Br6, Ag Br2'
_chemical_formula_sum            'C12 H32 Ag Bi Br8 N4'
_chemical_formula_weight         1188.47
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.9857(19)
_cell_length_b                   9.403(2)
_cell_length_c                   18.518(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.938(3)
_cell_angle_gamma                90
_cell_volume                     1369.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.808
_exptl_absorpt_correction_T_max  0.011
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.5660.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.882
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.661
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                2406
_reflns_number_total             2867
_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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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         1.566
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+5.4014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.7500 0.79241(3) 0.7500 0.01281(9) Uani 1 2 d S T P . .
Br2 Br 0.74192(8) 0.78003(7) 0.59429(3) 0.01741(15) Uani 1 1 d . . . . .
Ag1 Ag 0.2500 0.30670(12) 0.7500 0.0475(3) Uani 1 2 d S T P . .
Br3 Br 0.47525(8) 0.58904(7) 0.73983(4) 0.02071(15) Uani 1 1 d . . . . .
Br4 Br 0.18174(9) 0.26018(7) 0.61294(3) 0.02263(16) Uani 1 1 d . . . . .
Br1 Br 0.99407(8) 1.01332(7) 0.76450(4) 0.02281(16) Uani 1 1 d . . . . .
N1 N -0.1706(8) 0.1660(7) 0.3620(3) 0.0296(14) Uani 1 1 d . . . . .
H1A H -0.1961 0.2261 0.3246 0.035 Uiso 1 1 calc GR . . . .
H1B H -0.2059 0.0791 0.3477 0.035 Uiso 1 1 calc GR . . . .
H1C H -0.0586 0.1650 0.3771 0.035 Uiso 1 1 calc GR . . . .
N2 N -0.2359(7) 0.2949(6) 0.5761(3) 0.0215(12) Uani 1 1 d . . . . .
H2 H -0.1126 0.2842 0.5907 0.026 Uiso 1 1 calc R . . . .
C4 C -0.2562(8) 0.2125(7) 0.4231(3) 0.0210(14) Uani 1 1 d . . . . .
H4 H -0.3785 0.2216 0.4050 0.025 Uiso 1 1 calc R . . . .
C3 C -0.2276(10) 0.1039(7) 0.4843(4) 0.0257(16) Uani 1 1 d . . . . .
H3A H -0.1065 0.0896 0.5002 0.031 Uiso 1 1 calc R . . . .
H3B H -0.2773 0.0137 0.4665 0.031 Uiso 1 1 calc R . . . .
C6 C -0.2673(10) 0.4016(7) 0.5168(4) 0.0308(17) Uani 1 1 d . . . . .
H6A H -0.2212 0.4926 0.5353 0.037 Uiso 1 1 calc R . . . .
H6B H -0.3889 0.4129 0.5010 0.037 Uiso 1 1 calc R . . . .
C5 C -0.1851(10) 0.3572(7) 0.4507(4) 0.0273(16) Uani 1 1 d . . . . .
H5A H -0.2102 0.4273 0.4119 0.033 Uiso 1 1 calc R . . . .
H5B H -0.0627 0.3513 0.4653 0.033 Uiso 1 1 calc R . . . .
C2 C -0.3075(10) 0.1535(7) 0.5495(4) 0.0260(16) Uani 1 1 d . . . . .
H2A H -0.4298 0.1611 0.5348 0.031 Uiso 1 1 calc R . . . .
H2B H -0.2845 0.0844 0.5889 0.031 Uiso 1 1 calc R . . . .
C1 C -0.3058(10) 0.3409(9) 0.6409(4) 0.0350(19) Uani 1 1 d . . . . .
H1D H -0.2502 0.4267 0.6602 0.053 Uiso 1 1 calc GR . . . .
H1E H -0.2873 0.2678 0.6777 0.053 Uiso 1 1 calc GR . . . .
H1F H -0.4256 0.3580 0.6272 0.053 Uiso 1 1 calc GR . . . .


_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 Br2 2.8753(9) 2_656 ?
Bi1 Br2 2.8753(9) . ?
Bi1 Br3 2.8920(8) . ?
Bi1 Br3 2.8920(8) 2_656 ?
Bi1 Br1 2.8294(8) 2_656 ?
Bi1 Br1 2.8293(8) . ?
Ag1 Br3 3.2306(13) . ?
Ag1 Br4 2.5403(9) 2_556 ?
Ag1 Br4 2.5403(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.485(8) . ?
N2 H2 0.9800 . ?
N2 C6 1.477(9) . ?
N2 C2 1.496(8) . ?
N2 C1 1.474(8) . ?
C4 H4 0.9800 . ?
C4 C3 1.514(9) . ?
C4 C5 1.528(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.533(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.543(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?

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 175.36(3) 2_656 . ?
Br2 Bi1 Br3 85.641(19) 2_656 . ?
Br2 Bi1 Br3 91.286(19) . . ?
Br2 Bi1 Br3 85.641(18) . 2_656 ?
Br2 Bi1 Br3 91.286(18) 2_656 2_656 ?
Br3 Bi1 Br3 97.21(3) 2_656 . ?
Br1 Bi1 Br2 92.22(2) 2_656 . ?
Br1 Bi1 Br2 91.190(19) . . ?
Br1 Bi1 Br2 91.191(19) 2_656 2_656 ?
Br1 Bi1 Br2 92.22(2) . 2_656 ?
Br1 Bi1 Br3 88.67(3) . 2_656 ?
Br1 Bi1 Br3 88.67(3) 2_656 . ?
Br1 Bi1 Br3 173.77(2) . . ?
Br1 Bi1 Br3 173.77(2) 2_656 2_656 ?
Br1 Bi1 Br1 85.52(4) . 2_656 ?
Br4 Ag1 Br3 96.25(3) . . ?
Br4 Ag1 Br3 100.03(3) 2_556 . ?
Br4 Ag1 Br4 160.17(6) . 2_556 ?
Bi1 Br3 Ag1 164.45(3) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
C6 N2 H2 108.0 . . ?
C6 N2 C2 110.6(5) . . ?
C2 N2 H2 108.0 . . ?
C1 N2 H2 108.0 . . ?
C1 N2 C6 111.5(6) . . ?
C1 N2 C2 110.6(5) . . ?
N1 C4 H4 109.1 . . ?
N1 C4 C3 110.0(6) . . ?
N1 C4 C5 108.9(5) . . ?
C3 C4 H4 109.1 . . ?
C3 C4 C5 110.5(5) . . ?
C5 C4 H4 109.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.8(6) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C5 111.4(6) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C4 C5 C6 108.8(6) . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C2 C3 110.0(5) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C1 H1D 109.5 . . ?
N2 C1 H1E 109.5 . . ?
N2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
