# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_sg-coll-small_auto
_database_code_depnum_ccdc_archive 'CCDC 2256088'
loop_
_audit_author_name
_audit_author_address
'Sayan Bhattacharyya'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BDAAGSBBR8
_chemical_formula_moiety         'Ag Br8 Sb, 2(C4 H14 N2)'
_chemical_formula_sum            'C8 H28 Ag Br8 N4 Sb'
_chemical_formula_weight         1049.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ag Sb Br'
_chemical_oxdiff_usercomment     100K
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0594(3)
_cell_length_b                   8.1066(2)
_cell_length_c                   9.6165(3)
_cell_angle_alpha                101.514(2)
_cell_angle_beta                 91.816(3)
_cell_angle_gamma                90.723(2)
_cell_volume                     615.22(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10091
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8990
_cell_measurement_theta_min      2.1540
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    14.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             482
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1846
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.019
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  88.00   0.50    1.40    --   12.17-167.00 -83.00  110
  2  ω      6.00  58.00   0.50    1.40    --   12.17-116.00  63.00  104
  3  ω    -29.00  56.00   0.50    1.40    --  -12.01  38.00 120.00  170
  4  ω    -23.00  24.00   0.50    1.40    --  -12.01 -99.00  30.00   94
  5  ω    -29.00  56.00   0.50    1.40    --  -12.01  38.00 -30.00  170
  6  ω    -82.00  16.00   0.50    1.40    --  -12.01 -77.00 150.00  196
  7  ω    -86.00   5.00   0.50    1.40    --  -12.01 -19.00 -30.00  182
  8  ω    -86.00   5.00   0.50    1.40    --  -12.01 -19.00-120.00  182
  9  ω    -80.00   5.00   0.50    1.40    --  -12.01 -38.00-180.00  170
 10  ω    -23.00  24.00   0.50    1.40    --  -12.01 -99.00 -30.00   94
 11  ω    -23.00  24.00   0.50    1.40    --  -12.01 -99.00-150.00   94
 12  ω    -23.00  24.00   0.50    1.40    --  -12.01 -99.00 -90.00   94
 13  ω     12.00  64.00   0.50    1.40    --   12.17-125.00 150.00  104
 14  ω    -23.00  49.00   0.50    1.40    --   12.17 -99.00 -60.00  144
 15  ω    -62.00   5.00   0.50    1.40    --   12.17 -19.00-150.00  134
 16  ω    -62.00   5.00   0.50    1.40    --   12.17 -19.00   0.00  134
 17  ω     -5.00  80.00   0.50    1.40    --   12.17  38.00  90.00  170
 18  ω     12.00  64.00   0.50    1.40    --   12.17-125.00   0.00  104
 19  ω     -5.00  80.00   0.50    1.40    --   12.17  38.00 150.00  170
 20  ω    -62.00   5.00   0.50    1.40    --   12.17 -19.00 120.00  134
 21  ω     12.00  64.00   0.50    1.40    --   12.17-125.00  60.00  104
 22  ω    -62.00   5.00   0.50    1.40    --   12.17 -19.00 150.00  134
 23  ω     12.00  64.00   0.50    1.40    --   12.17-125.00-180.00  104
 24  ω    -80.00  -2.00   0.50    1.40    --  -12.01 -38.00-120.00  156
 25  ω     12.00  64.00   0.50    1.40    --   12.17-125.00 -90.00  104
 26  ω    -10.00  80.00   0.50    1.40    --   12.17  57.00-180.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0806007000
_diffrn_orient_matrix_UB_12      0.0172357000
_diffrn_orient_matrix_UB_13      -0.0217247000
_diffrn_orient_matrix_UB_21      0.0309424000
_diffrn_orient_matrix_UB_22      0.0090064000
_diffrn_orient_matrix_UB_23      0.0710447000
_diffrn_orient_matrix_UB_31      0.0173884000
_diffrn_orient_matrix_UB_32      -0.0871672000
_diffrn_orient_matrix_UB_33      -0.0123991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2147
_reflns_number_total             2604
_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       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.703
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.0080(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.058
_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)+(0.0886P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00K,H00L), C00A(H00D,H00E), C00B(H00F,H00G), C00C(H00M,H00N)
2.b Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N008(H00H,H00I,H00J)
;
_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
Sb01 Sb 0.000000 0.000000 0.500000 0.0078(2) Uani 1 2 d S . P . .
Ag02 Ag 0.500000 0.500000 0.500000 0.0139(3) Uani 1 2 d S . P . .
Br03 Br 0.20932(10) 0.28285(10) 0.55222(9) 0.0127(3) Uani 1 1 d . . . . .
Br04 Br 0.55872(10) 0.54469(10) 0.77359(9) 0.0129(3) Uani 1 1 d . . . . .
Br05 Br -0.26719(11) 0.20147(10) 0.45386(9) 0.0133(3) Uani 1 1 d . . . . .
Br06 Br -0.06509(10) 0.04242(11) 0.78876(9) 0.0129(3) Uani 1 1 d . . . . .
N007 N 0.5217(9) 0.1146(9) 0.7507(8) 0.0151(17) Uani 1 1 d . . . . .
H00A H 0.472508 0.033778 0.681891 0.018 Uiso 1 1 calc R U . . .
H00B H 0.623263 0.079462 0.775389 0.018 Uiso 1 1 calc R U . . .
H00C H 0.533700 0.211400 0.717386 0.018 Uiso 1 1 calc R U . . .
N008 N 0.9643(9) 0.5820(9) 0.7389(8) 0.0163(17) Uani 1 1 d . . . . .
H00H H 1.007132 0.495035 0.676258 0.020 Uiso 1 1 calc R U . . .
H00I H 0.949801 0.671435 0.696028 0.020 Uiso 1 1 calc R U . . .
H00J H 0.864836 0.549546 0.767886 0.020 Uiso 1 1 calc R U . . .
C009 C 1.0800(10) 0.5023(10) 0.9598(9) 0.0114(18) Uani 1 1 d . . . . .
H00K H 1.174554 0.526974 1.029537 0.014 Uiso 1 1 calc R U . . .
H00L H 1.096882 0.389356 0.900659 0.014 Uiso 1 1 calc R U . . .
C00A C 0.4164(11) 0.1460(11) 0.8773(9) 0.0142(19) Uani 1 1 d . . . . .
H00D H 0.300393 0.161437 0.846234 0.017 Uiso 1 1 calc R U . . .
H00E H 0.454785 0.251747 0.941315 0.017 Uiso 1 1 calc R U . . .
C00B C 0.4203(10) 0.0061(11) 0.9583(9) 0.0137(19) Uani 1 1 d . . . . .
H00F H 0.400202 -0.101835 0.890413 0.016 Uiso 1 1 calc R U . . .
H00G H 0.327857 0.021050 1.024738 0.016 Uiso 1 1 calc R U . . .
C00C C 1.0819(11) 0.6312(11) 0.8651(10) 0.0156(19) Uani 1 1 d . . . . .
H00M H 1.050455 0.742113 0.920635 0.019 Uiso 1 1 calc R U . . .
H00N H 1.195789 0.642444 0.831935 0.019 Uiso 1 1 calc R U . . .


_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
Sb01 Br03 2.7830(8) . ?
Sb01 Br03 2.7830(8) 2_556 ?
Sb01 Br05 2.7962(8) . ?
Sb01 Br05 2.7962(8) 2_556 ?
Sb01 Br06 2.7964(9) . ?
Sb01 Br06 2.7964(9) 2_556 ?
Ag02 Br03 3.0270(8) 2_666 ?
Ag02 Br03 3.0270(8) . ?
Ag02 Br04 2.6103(8) 2_666 ?
Ag02 Br04 2.6102(8) . ?
Ag02 Br05 3.0517(8) 2_566 ?
Ag02 Br05 3.0517(8) 1_655 ?
N007 H00A 0.9100 . ?
N007 H00B 0.9100 . ?
N007 H00C 0.9100 . ?
N007 C00A 1.488(11) . ?
N008 H00H 0.9100 . ?
N008 H00I 0.9100 . ?
N008 H00J 0.9100 . ?
N008 C00C 1.501(10) . ?
C009 C009 1.529(17) 2_767 ?
C009 H00K 0.9900 . ?
C009 H00L 0.9900 . ?
C009 C00C 1.518(12) . ?
C00A H00D 0.9900 . ?
C00A H00E 0.9900 . ?
C00A C00B 1.498(12) . ?
C00B C00B 1.507(15) 2_657 ?
C00B H00F 0.9900 . ?
C00B H00G 0.9900 . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?

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
Br03 Sb01 Br03 180.00(2) . 2_556 ?
Br03 Sb01 Br05 90.10(2) 2_556 . ?
Br03 Sb01 Br05 90.10(2) . 2_556 ?
Br03 Sb01 Br05 89.90(2) 2_556 2_556 ?
Br03 Sb01 Br05 89.90(2) . . ?
Br03 Sb01 Br06 88.97(3) . 2_556 ?
Br03 Sb01 Br06 91.03(2) 2_556 2_556 ?
Br03 Sb01 Br06 88.97(3) 2_556 . ?
Br03 Sb01 Br06 91.03(3) . . ?
Br05 Sb01 Br05 180.00(2) 2_556 . ?
Br05 Sb01 Br06 91.56(3) . . ?
Br05 Sb01 Br06 88.44(3) 2_556 . ?
Br05 Sb01 Br06 91.56(3) 2_556 2_556 ?
Br05 Sb01 Br06 88.44(3) . 2_556 ?
Br06 Sb01 Br06 180.0 2_556 . ?
Br03 Ag02 Br03 180.0 . 2_666 ?
Br03 Ag02 Br05 92.26(2) 2_666 2_566 ?
Br03 Ag02 Br05 87.74(2) 2_666 1_655 ?
Br03 Ag02 Br05 92.26(2) . 1_655 ?
Br03 Ag02 Br05 87.74(2) . 2_566 ?
Br04 Ag02 Br03 94.88(2) . 2_666 ?
Br04 Ag02 Br03 85.12(2) . . ?
Br04 Ag02 Br03 85.12(2) 2_666 2_666 ?
Br04 Ag02 Br03 94.88(2) 2_666 . ?
Br04 Ag02 Br04 180.0 . 2_666 ?
Br04 Ag02 Br05 89.98(2) . 1_655 ?
Br04 Ag02 Br05 90.02(2) 2_666 1_655 ?
Br04 Ag02 Br05 89.98(2) 2_666 2_566 ?
Br04 Ag02 Br05 90.02(2) . 2_566 ?
Br05 Ag02 Br05 180.0 2_566 1_655 ?
Sb01 Br03 Ag02 155.64(4) . . ?
Sb01 Br05 Ag02 159.14(3) . 1_455 ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C00A N007 H00A 109.5 . . ?
C00A N007 H00B 109.5 . . ?
C00A N007 H00C 109.5 . . ?
H00H N008 H00I 109.5 . . ?
H00H N008 H00J 109.5 . . ?
H00I N008 H00J 109.5 . . ?
C00C N008 H00H 109.5 . . ?
C00C N008 H00I 109.5 . . ?
C00C N008 H00J 109.5 . . ?
C009 C009 H00K 108.7 2_767 . ?
C009 C009 H00L 108.7 2_767 . ?
H00K C009 H00L 107.6 . . ?
C00C C009 C009 114.2(8) . 2_767 ?
C00C C009 H00K 108.7 . . ?
C00C C009 H00L 108.7 . . ?
N007 C00A H00D 108.9 . . ?
N007 C00A H00E 108.9 . . ?
N007 C00A C00B 113.2(7) . . ?
H00D C00A H00E 107.8 . . ?
C00B C00A H00D 108.9 . . ?
C00B C00A H00E 108.9 . . ?
C00A C00B C00B 115.2(9) . 2_657 ?
C00A C00B H00F 108.5 . . ?
C00A C00B H00G 108.5 . . ?
C00B C00B H00F 108.5 2_657 . ?
C00B C00B H00G 108.5 2_657 . ?
H00F C00B H00G 107.5 . . ?
N008 C00C C009 111.6(7) . . ?
N008 C00C H00M 109.3 . . ?
N008 C00C H00N 109.3 . . ?
C009 C00C H00M 109.3 . . ?
C009 C00C H00N 109.3 . . ?
H00M C00C H00N 108.0 . . ?

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
N007 C00A C00B C00B 72.5(12) . . . 2_657 ?
C009 C009 C00C N008 -70.0(12) 2_767 . . . ?

_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 4.552
_oxdiff_exptl_absorpt_empirical_full_min 0.489
####################################################################### 
# 
# 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_sg-coll_a
_database_code_depnum_ccdc_archive 'CCDC 2256089'
loop_
_audit_author_name
_audit_author_address
'Sayan Bhattacharyya'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br5 Sb, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br5 N2 Sb'
_chemical_formula_weight         639.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ag Sb Br'
_chemical_oxdiff_usercomment     100K
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'
Br Br -0.2901 2.4595 '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'
Sb Sb -0.5866 1.5461 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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                   8.1086(2)
_cell_length_b                   13.3832(4)
_cell_length_c                   14.4748(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1570.79(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.8750
_cell_measurement_theta_min      2.0610
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    14.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0856
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16537
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.073
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  39.00   0.50    7.95    --   12.17 -73.00   2.00  192
  2  ω      3.00  57.00   0.50    7.95    --   12.17-113.00 -76.00  108
  3  ω     -9.00  80.00   0.50    7.95    --   12.17  50.00 -61.00  178
  4  ω    -56.00 -24.00   0.50    7.95    --   12.17 -57.00  90.00   64
  5  ω    -23.00  24.00   0.50    7.95    --  -12.01 -99.00  90.00   94
  6  ω    -23.00  24.00   0.50    7.95    --  -12.01 -99.00-150.00   94
  7  ω    -80.00  11.00   0.50    7.95    --  -12.01 -57.00 -90.00  182
  8  ω    -23.00  24.00   0.50    7.95    --  -12.01 -99.00 -30.00   94
  9  ω    -23.00  49.00   0.50    7.95    --   12.17 -99.00  30.00  144
 10  ω    -56.00  29.00   0.50    7.95    --   12.17 -57.00  90.00  170
 11  ω      3.00  29.00   0.50    7.95    --   12.17 -57.00  90.00   52
 12  ω     12.00  37.00   0.50    7.95    --   12.17-125.00   0.00   50
 13  ω    -86.00 -61.00   0.50    7.95    --  -12.01 -19.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277876000
_diffrn_orient_matrix_UB_12      -0.0443282000
_diffrn_orient_matrix_UB_13      0.0218620000
_diffrn_orient_matrix_UB_21      0.0642357000
_diffrn_orient_matrix_UB_22      0.0273118000
_diffrn_orient_matrix_UB_23      0.0216594000
_diffrn_orient_matrix_UB_31      -0.0524093000
_diffrn_orient_matrix_UB_32      0.0100092000
_diffrn_orient_matrix_UB_33      0.0381366000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                2716
_reflns_number_total             3233
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details 
;
 Flack x determined using 930 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.557(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+8.4137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00A(H00I,H00J), C00B(H00K,H00L), C00C(H00M,H00N), C00D(H00O,
 H00P), C00E(H00Q,H00R)
2.b Idealised Me refined as rotating group:
 N008(H00C,H00D,H00E), N009(H00F,H00G,H00H)
;
_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
Sb01 Sb 0.25447(14) 0.36609(8) 0.89063(7) 0.0089(3) Uani 1 1 d . . . . .
Br02 Br 0.2377(2) 0.51084(12) 1.03019(10) 0.0116(4) Uani 1 1 d . . . . .
Br03 Br 0.5440(2) 0.26972(13) 0.98444(11) 0.0132(4) Uani 1 1 d . . . . .
Br04 Br 0.4511(2) 0.47535(13) 0.79212(11) 0.0136(4) Uani 1 1 d . . . . .
Br05 Br 0.2481(2) 0.20779(13) 0.76518(11) 0.0135(4) Uani 1 1 d . . . . .
Br06 Br -0.0172(2) 0.44353(14) 0.81665(11) 0.0150(4) Uani 1 1 d . . . . .
C007 C 0.808(2) 0.4838(14) 0.5704(13) 0.017(4) Uani 1 1 d . . . . .
H00A H 0.796205 0.458394 0.634343 0.021 Uiso 1 1 calc R U . . .
H00B H 0.911820 0.522293 0.566836 0.021 Uiso 1 1 calc R U . . .
N008 N 0.8416(17) 0.1525(12) 0.8002(10) 0.020(4) Uani 1 1 d . . . . .
H00C H 0.846728 0.092775 0.770357 0.024 Uiso 1 1 calc R U . . .
H00D H 0.811283 0.142440 0.860005 0.024 Uiso 1 1 calc R U . . .
H00E H 0.942365 0.182456 0.798534 0.024 Uiso 1 1 calc R U . . .
N009 N 0.6655(17) 0.5515(11) 0.5487(10) 0.018(4) Uani 1 1 d . . . . .
H00F H 0.676757 0.575812 0.490356 0.022 Uiso 1 1 calc R U . . .
H00G H 0.663802 0.603111 0.589603 0.022 Uiso 1 1 calc R U . . .
H00H H 0.569487 0.516529 0.552999 0.022 Uiso 1 1 calc R U . . .
C00A C 0.762(2) 0.2351(12) 0.6529(10) 0.014(4) Uani 1 1 d . . . . .
H00I H 0.865071 0.274544 0.648679 0.017 Uiso 1 1 calc R U . . .
H00J H 0.780643 0.170222 0.621828 0.017 Uiso 1 1 calc R U . . .
C00B C 0.719(2) 0.2173(13) 0.7543(10) 0.012(4) Uani 1 1 d . . . . .
H00K H 0.714138 0.282308 0.786887 0.015 Uiso 1 1 calc R U . . .
H00L H 0.608981 0.185822 0.758468 0.015 Uiso 1 1 calc R U . . .
C00C C 0.6246(19) 0.2904(13) 0.6050(11) 0.011(4) Uani 1 1 d . . . . .
H00M H 0.595046 0.349833 0.642177 0.013 Uiso 1 1 calc R U . . .
H00N H 0.526410 0.246547 0.602137 0.013 Uiso 1 1 calc R U . . .
C00D C 0.816(2) 0.3963(13) 0.5040(13) 0.016(4) Uani 1 1 d . . . . .
H00O H 0.917570 0.357942 0.517070 0.019 Uiso 1 1 calc R U . . .
H00P H 0.825316 0.422920 0.440388 0.019 Uiso 1 1 calc R U . . .
C00E C 0.668(2) 0.3240(13) 0.5073(11) 0.014(4) Uani 1 1 d . . . . .
H00Q H 0.571233 0.357135 0.479407 0.017 Uiso 1 1 calc R U . . .
H00R H 0.694387 0.264421 0.469455 0.017 Uiso 1 1 calc R U . . .


_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
Sb01 Br02 2.8022(19) . ?
Sb01 Br03 3.003(2) . ?
Sb01 Br04 2.5910(19) . ?
Sb01 Br05 2.791(2) . ?
Sb01 Br06 2.660(2) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C007 N009 1.50(2) . ?
C007 C00D 1.52(2) . ?
N008 H00C 0.9100 . ?
N008 H00D 0.9100 . ?
N008 H00E 0.9100 . ?
N008 C00B 1.48(2) . ?
N009 H00F 0.9100 . ?
N009 H00G 0.9100 . ?
N009 H00H 0.9100 . ?
C00A H00I 0.9900 . ?
C00A H00J 0.9900 . ?
C00A C00B 1.53(2) . ?
C00A C00C 1.51(2) . ?
C00B H00K 0.9900 . ?
C00B H00L 0.9900 . ?
C00C H00M 0.9900 . ?
C00C H00N 0.9900 . ?
C00C C00E 1.53(2) . ?
C00D H00O 0.9900 . ?
C00D H00P 0.9900 . ?
C00D C00E 1.54(2) . ?
C00E H00Q 0.9900 . ?
C00E H00R 0.9900 . ?

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
Br02 Sb01 Br03 90.51(6) . . ?
Br04 Sb01 Br02 92.09(6) . . ?
Br04 Sb01 Br03 90.58(6) . . ?
Br04 Sb01 Br05 94.69(6) . . ?
Br04 Sb01 Br06 93.92(6) . . ?
Br05 Sb01 Br02 173.21(6) . . ?
Br05 Sb01 Br03 89.01(6) . . ?
Br06 Sb01 Br02 88.89(6) . . ?
Br06 Sb01 Br03 175.48(7) . . ?
Br06 Sb01 Br05 91.06(6) . . ?
H00A C007 H00B 108.0 . . ?
N009 C007 H00A 109.3 . . ?
N009 C007 H00B 109.3 . . ?
N009 C007 C00D 111.5(14) . . ?
C00D C007 H00A 109.3 . . ?
C00D C007 H00B 109.3 . . ?
H00C N008 H00D 109.5 . . ?
H00C N008 H00E 109.5 . . ?
H00D N008 H00E 109.5 . . ?
C00B N008 H00C 109.5 . . ?
C00B N008 H00D 109.5 . . ?
C00B N008 H00E 109.5 . . ?
C007 N009 H00F 109.5 . . ?
C007 N009 H00G 109.5 . . ?
C007 N009 H00H 109.5 . . ?
H00F N009 H00G 109.5 . . ?
H00F N009 H00H 109.5 . . ?
H00G N009 H00H 109.5 . . ?
H00I C00A H00J 108.1 . . ?
C00B C00A H00I 109.5 . . ?
C00B C00A H00J 109.5 . . ?
C00C C00A H00I 109.5 . . ?
C00C C00A H00J 109.5 . . ?
C00C C00A C00B 110.6(15) . . ?
N008 C00B C00A 111.8(14) . . ?
N008 C00B H00K 109.3 . . ?
N008 C00B H00L 109.3 . . ?
C00A C00B H00K 109.3 . . ?
C00A C00B H00L 109.3 . . ?
H00K C00B H00L 107.9 . . ?
C00A C00C H00M 108.9 . . ?
C00A C00C H00N 108.9 . . ?
C00A C00C C00E 113.5(14) . . ?
H00M C00C H00N 107.7 . . ?
C00E C00C H00M 108.9 . . ?
C00E C00C H00N 108.9 . . ?
C007 C00D H00O 108.4 . . ?
C007 C00D H00P 108.4 . . ?
C007 C00D C00E 115.6(14) . . ?
H00O C00D H00P 107.4 . . ?
C00E C00D H00O 108.4 . . ?
C00E C00D H00P 108.4 . . ?
C00C C00E C00D 113.3(14) . . ?
C00C C00E H00Q 108.9 . . ?
C00C C00E H00R 108.9 . . ?
C00D C00E H00Q 108.9 . . ?
C00D C00E H00R 108.9 . . ?
H00Q C00E H00R 107.7 . . ?

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
C007 C00D C00E C00C -49(2) . . . . ?
N009 C007 C00D C00E -63.8(19) . . . . ?
C00A C00C C00E C00D -61(2) . . . . ?
C00B C00A C00C C00E 171.8(14) . . . . ?
C00C C00A C00B N008 172.9(14) . . . . ?

_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 3.542
_oxdiff_exptl_absorpt_empirical_full_min 0.465
####################################################################### 
# 
# 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_bda2agbibr8
_database_code_depnum_ccdc_archive 'CCDC 2256091'
loop_
_audit_author_name
_audit_author_address
'Sayan Bhattacharyya'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag0.5 Bi0.5 Br4, 2(C3 H9 N)'
_chemical_formula_sum            'C6 H18 Ag0.50 Bi0.50 Br4 N2'
_chemical_formula_weight         596.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ag Bi Br'
_chemical_oxdiff_usercomment     100K
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'
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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9577(3)
_cell_length_b                   8.2842(4)
_cell_length_c                   11.9964(7)
_cell_angle_alpha                72.473(5)
_cell_angle_beta                 82.030(4)
_cell_angle_gamma                89.433(4)
_cell_volume                     746.42(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10166
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      26.9630
_cell_measurement_theta_min      2.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             546
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1349
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24375
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         2.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  13.00   0.50    4.01    --   12.17 -29.00 -77.00  142
  2  ω     -4.00  82.00   0.50    4.01    --   12.17  29.00  83.00  172
  3  ω    -28.00  58.00   0.50    4.01    --  -12.01  29.00  83.00  172
  4  ω    -23.00  24.00   0.50    4.01    --  -12.01 -99.00  30.00   94
  5  ω    -82.00  16.00   0.50    4.01    --  -12.01 -77.00   0.00  196
  6  ω    -80.00  11.00   0.50    4.01    --  -12.01 -57.00-120.00  182
  7  ω    -23.00  24.00   0.50    4.01    --  -12.01 -99.00 -60.00   94
  8  ω    -29.00  56.00   0.50    4.01    --  -12.01  38.00 150.00  170
  9  ω    -82.00   4.00   0.50    4.01    --  -12.01 -29.00 -77.00  172
 10  ω    -29.00  56.00   0.50    4.01    --  -12.01  38.00-150.00  170
 11  ω    -23.00  24.00   0.50    4.01    --  -12.01 -99.00 -30.00   94
 12  ω    -23.00  24.00   0.50    4.01    --  -12.01 -99.00-150.00   94
 13  ω    -55.00  22.00   0.50    4.01    --   12.17 -38.00-150.00  154
 14  ω     12.00  64.00   0.50    4.01    --   12.17-125.00   0.00  104
 15  ω    -10.00  80.00   0.50    4.01    --   12.17  57.00  90.00  180
 16  ω    -23.00  49.00   0.50    4.01    --   12.17 -99.00-120.00  144
 17  ω     12.00  64.00   0.50    4.01    --   12.17-125.00-150.00  104
 18  ω     12.00  64.00   0.50    4.01    --   12.17-125.00-120.00  104
 19  ω    -23.00  49.00   0.50    4.01    --   12.17 -99.00  60.00  144
 20  ω    -55.00  22.00   0.50    4.01    --   12.17 -38.00  90.00  154
 21  ω     12.00  64.00   0.50    4.01    --   12.17-125.00 150.00  104
 22  ω    -15.00  86.00   0.50    4.01    --   12.17  19.00 -90.00  202
 23  ω    -62.00   5.00   0.50    4.01    --   12.17 -19.00 -60.00  134
 24  ω     12.00  64.00   0.50    4.01    --   12.17-125.00-180.00  104
 25  ω     12.00  64.00   0.50    4.01    --   12.17-125.00 -60.00  104
 26  ω    -40.00  58.00   0.50    4.01    --  -12.01  77.00 -30.00  196
 27  ω    -82.00  16.00   0.50    4.01    --  -12.01 -77.00 120.00  196
 28  ω    -16.00  82.00   0.50    4.01    --   12.17  77.00-180.00  196
 29  ω    -62.00   5.00   0.50    4.01    --   12.17 -19.00-120.00  134
 30  ω    -10.00  21.00   0.50    4.01    --   12.17  57.00 -60.00   62
 31  ω     12.00  64.00   0.50    4.01    --   12.17-125.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0872044000
_diffrn_orient_matrix_UB_12      -0.0149871000
_diffrn_orient_matrix_UB_13      0.0235776000
_diffrn_orient_matrix_UB_21      -0.0054180000
_diffrn_orient_matrix_UB_22      0.0845560000
_diffrn_orient_matrix_UB_23      0.0021390000
_diffrn_orient_matrix_UB_31      -0.0218119000
_diffrn_orient_matrix_UB_32      0.0264013000
_diffrn_orient_matrix_UB_33      -0.0579958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2748
_reflns_number_total             3142
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         8.935
_refine_diff_density_min         -2.814
_refine_diff_density_rms         0.529
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.161
_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)+(0.0528P)²+100.4069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2209
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C00A(H00G,H00H), C00B(H00C,H00D), C00C(H00I,H00J), C00D(H00K,
 H00L), C00E(H00E,H00F)
2.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C)
;
_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
Bi01 Bi 0.500000 1.000000 0.500000 0.0108(3) Uani 1 2 d S . P . .
Ag02 Ag 1.000000 0.500000 0.500000 0.0169(5) Uani 1 2 d S . P . .
Br03 Br 0.2986(3) 0.7011(3) 0.5388(2) 0.0186(5) Uani 1 1 d . . . . .
Br04 Br 0.7902(3) 0.8164(3) 0.45070(18) 0.0172(5) Uani 1 1 d . . . . .
Br05 Br 0.9072(3) 0.4242(3) 0.72769(18) 0.0175(5) Uani 1 1 d . . . . .
Br06 Br 0.5290(3) 0.9135(3) 0.74515(18) 0.0191(5) Uani 1 1 d . . . . .
C007 C 0.360(3) 0.431(3) 0.899(2) 0.022(5) Uani 1 1 d . . . . .
H00A H 0.262934 0.395728 0.960707 0.026 Uiso 1 1 calc R U . . .
H00B H 0.337386 0.542414 0.848491 0.026 Uiso 1 1 calc R U . . .
N2 N 0.946(2) 0.828(3) 0.6943(16) 0.021(4) Uani 1 1 d . . . . .
H2A H 1.015299 0.895962 0.633897 0.025 Uiso 1 1 calc R U . . .
H2B H 0.844768 0.873440 0.699202 0.025 Uiso 1 1 calc R U . . .
H2C H 0.936141 0.727444 0.683184 0.025 Uiso 1 1 calc R U . . .
N1 N 0.498(2) 0.378(3) 0.7135(16) 0.023(4) Uani 1 1 d . . . . .
H1A H 0.445302 0.449901 0.659261 0.028 Uiso 1 1 calc R U . . .
H1B H 0.535347 0.292431 0.687170 0.028 Uiso 1 1 calc R U . . .
H1C H 0.585425 0.431145 0.727569 0.028 Uiso 1 1 calc R U . . .
C00A C 0.957(3) 0.946(3) 0.8588(19) 0.022(5) Uani 1 1 d . . . . .
H00G H 0.834218 0.937249 0.877057 0.027 Uiso 1 1 calc R U . . .
H00H H 0.987774 1.055476 0.800902 0.027 Uiso 1 1 calc R U . . .
C00B C 0.514(3) 0.447(3) 0.957(2) 0.025(5) Uani 1 1 d . . . . .
H00C H 0.607981 0.497841 0.895355 0.030 Uiso 1 1 calc R U . . .
H00D H 0.546874 0.333992 0.999047 0.030 Uiso 1 1 calc R U . . .
C00C C 1.019(3) 0.807(3) 0.8070(18) 0.014(4) Uani 1 1 d . . . . .
H00I H 1.142061 0.813008 0.791045 0.017 Uiso 1 1 calc R U . . .
H00J H 0.983811 0.697549 0.862998 0.017 Uiso 1 1 calc R U . . .
C00D C 1.034(3) 0.935(3) 0.972(2) 0.018(5) Uani 1 1 d . . . . .
H00K H 1.008869 0.823167 1.027774 0.022 Uiso 1 1 calc R U . . .
H00L H 1.156208 0.950457 0.952518 0.022 Uiso 1 1 calc R U . . .
C00E C 0.374(3) 0.309(3) 0.827(2) 0.025(5) Uani 1 1 d . . . . .
H00E H 0.263480 0.289345 0.807988 0.030 Uiso 1 1 calc R U . . .
H00F H 0.413151 0.201576 0.873505 0.030 Uiso 1 1 calc R U . . .


_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
Bi01 Br03 2.845(2) . ?
Bi01 Br03 2.845(2) 2_676 ?
Bi01 Br04 2.844(2) 2_676 ?
Bi01 Br04 2.844(2) . ?
Bi01 Br06 2.852(2) 2_676 ?
Bi01 Br06 2.852(2) . ?
Ag02 Br04 3.043(2) 2_766 ?
Ag02 Br04 3.043(2) . ?
Ag02 Br05 2.611(2) 2_766 ?
Ag02 Br05 2.611(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00B 1.51(3) . ?
C007 C00E 1.51(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C00C 1.51(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C00E 1.52(3) . ?
C00A H00G 0.9700 . ?
C00A H00H 0.9700 . ?
C00A C00C 1.51(3) . ?
C00A C00D 1.54(3) . ?
C00B C00B 1.55(4) 2_667 ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00C H00I 0.9700 . ?
C00C H00J 0.9700 . ?
C00D C00D 1.49(4) 2_777 ?
C00D H00K 0.9700 . ?
C00D H00L 0.9700 . ?
C00E H00E 0.9700 . ?
C00E H00F 0.9700 . ?

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
Br03 Bi01 Br03 180.0 2_676 . ?
Br03 Bi01 Br06 88.91(6) 2_676 . ?
Br03 Bi01 Br06 91.09(6) . . ?
Br03 Bi01 Br06 91.09(6) 2_676 2_676 ?
Br03 Bi01 Br06 88.91(6) . 2_676 ?
Br04 Bi01 Br03 91.88(6) 2_676 . ?
Br04 Bi01 Br03 91.88(6) . 2_676 ?
Br04 Bi01 Br03 88.12(6) . . ?
Br04 Bi01 Br03 88.12(6) 2_676 2_676 ?
Br04 Bi01 Br04 180.0 2_676 . ?
Br04 Bi01 Br06 86.93(6) . 2_676 ?
Br04 Bi01 Br06 86.93(6) 2_676 . ?
Br04 Bi01 Br06 93.07(6) 2_676 2_676 ?
Br04 Bi01 Br06 93.07(6) . . ?
Br06 Bi01 Br06 180.0 2_676 . ?
Br04 Ag02 Br04 180.0 . 2_766 ?
Br05 Ag02 Br04 87.54(6) . 2_766 ?
Br05 Ag02 Br04 87.54(6) 2_766 . ?
Br05 Ag02 Br04 92.46(6) 2_766 2_766 ?
Br05 Ag02 Br04 92.46(6) . . ?
Br05 Ag02 Br05 180.0 . 2_766 ?
Bi01 Br04 Ag02 152.19(8) . . ?
H00A C007 H00B 107.5 . . ?
C00B C007 H00A 108.5 . . ?
C00B C007 H00B 108.5 . . ?
C00E C007 H00A 108.5 . . ?
C00E C007 H00B 108.5 . . ?
C00E C007 C00B 115.2(19) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C00C N2 H2A 109.5 . . ?
C00C N2 H2B 109.5 . . ?
C00C N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C00E N1 H1A 109.5 . . ?
C00E N1 H1B 109.5 . . ?
C00E N1 H1C 109.5 . . ?
H00G C00A H00H 108.0 . . ?
C00C C00A H00G 109.3 . . ?
C00C C00A H00H 109.3 . . ?
C00C C00A C00D 111.5(19) . . ?
C00D C00A H00G 109.3 . . ?
C00D C00A H00H 109.3 . . ?
C007 C00B C00B 113(3) . 2_667 ?
C007 C00B H00C 108.9 . . ?
C007 C00B H00D 108.9 . . ?
C00B C00B H00C 108.9 2_667 . ?
C00B C00B H00D 108.9 2_667 . ?
H00C C00B H00D 107.7 . . ?
N2 C00C C00A 109.4(17) . . ?
N2 C00C H00I 109.8 . . ?
N2 C00C H00J 109.8 . . ?
C00A C00C H00I 109.8 . . ?
C00A C00C H00J 109.8 . . ?
H00I C00C H00J 108.2 . . ?
C00A C00D H00K 109.1 . . ?
C00A C00D H00L 109.1 . . ?
C00D C00D C00A 112(2) 2_777 . ?
C00D C00D H00K 109.1 2_777 . ?
C00D C00D H00L 109.1 2_777 . ?
H00K C00D H00L 107.9 . . ?
C007 C00E N1 111.3(19) . . ?
C007 C00E H00E 109.4 . . ?
C007 C00E H00F 109.4 . . ?
N1 C00E H00E 109.4 . . ?
N1 C00E H00F 109.4 . . ?
H00E C00E H00F 108.0 . . ?

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
C00B C007 C00E N1 -71(3) . . . . ?
C00C C00A C00D C00D -177(2) . . . 2_777 ?
C00D C00A C00C N2 -177.6(18) . . . . ?
C00E C007 C00B C00B -172(3) . . . 2_667 ?

_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 7.962
_oxdiff_exptl_absorpt_empirical_full_min 0.290
####################################################################### 
# 
# 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_am-babb3
_database_code_depnum_ccdc_archive 'CCDC 2256090'
loop_
_audit_author_name
_audit_author_address
'Sayan Bhattacharyya'
;IISER Kolkata
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BDA2AgBiBr8
_chemical_formula_moiety         'Ag Bi Br8, 2(C4 H14 N2)'
_chemical_formula_sum            'C8 H28 Ag Bi Br8 N4'
_chemical_formula_weight         1136.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ag Bi Br'
_chemical_oxdiff_usercomment     RT
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'
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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1078(2)
_cell_length_b                   8.2497(2)
_cell_length_c                   9.6870(2)
_cell_angle_alpha                101.157(2)
_cell_angle_beta                 92.086(2)
_cell_angle_gamma                90.386(2)
_cell_volume                     635.20(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0310
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   0.038
_shelx_estimated_absorpt_T_min   0.035
_exptl_absorpt_coefficient_mu    20.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             514
_exptl_crystal_preparation       'Acid Precipitation'
_exptl_crystal_recrystallization_method 'Slow Cooling'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.47
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1670
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.074
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00   2.00   0.50    1.00    --  -12.09  99.00-128.00   98
  2  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 125.00   92
  3  ω    -23.00  48.00   0.50    1.00    --   12.09 -99.00 125.00  142
  4  ω    -80.00   5.00   0.50    1.00    --  -12.09 -38.00 -60.00  170
  5  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 -60.00   92
  6  ω    -80.00   5.00   0.50    1.00    --  -12.09 -38.00-150.00  170
  7  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00  60.00   92
  8  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00   0.00   92
  9  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00-150.00   92
 10  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00 120.00   92
 11  ω    -10.00  80.00   0.50    1.00    --   12.09  57.00  90.00  180
 12  ω     12.00  62.00   0.50    1.00    --   12.09-125.00   0.00  100
 13  ω     12.00  62.00   0.50    1.00    --   12.09-125.00-150.00  100
 14  ω    -16.00  82.00   0.50    1.00    --   12.09  77.00  30.00  196
 15  ω    -62.00   5.00   0.50    1.00    --   12.09 -19.00 -90.00  134
 16  ω    -62.00   5.00   0.50    1.00    --   12.09 -19.00-150.00  134
 17  ω    -55.00  22.00   0.50    1.00    --   12.09 -38.00  30.00  154
 18  ω    -56.00  35.00   0.50    1.00    --   12.09 -57.00 -60.00  182
 19  ω    -62.00   5.00   0.50    1.00    --   12.09 -19.00 -30.00  134
 20  ω     -5.00  80.00   0.50    1.00    --   12.09  38.00-150.00  170
 21  ω     -5.00  80.00   0.50    1.00    --   12.09  38.00 -90.00  170
 22  ω    -55.00  22.00   0.50    1.00    --   12.09 -38.00  90.00  154
 23  ω    -15.00  86.00   0.50    1.00    --   12.09  19.00-150.00  202
 24  ω     12.00  62.00   0.50    1.00    --   12.09-125.00-120.00  100
 25  ω    -86.00   5.00   0.50    1.00    --  -12.09 -19.00 -30.00  182
 26  ω    -40.00  58.00   0.50    1.00    --  -12.09  77.00-120.00  196
 27  ω    -80.00  11.00   0.50    1.00    --  -12.09 -57.00  60.00  182
 28  ω    -23.00  23.00   0.50    1.00    --  -12.09 -99.00-120.00   92
 29  ω     12.00  62.00   0.50    1.00    --   12.09-125.00  60.00  100
 30  ω    -55.00  22.00   0.50    1.00    --   12.09 -38.00  60.00  154
 31  ω     -5.00  80.00   0.50    1.00    --   12.09  38.00 -30.00  170
 32  ω    -55.00  22.00   0.50    1.00    --   12.09 -38.00 150.00  154
 33  ω     12.00  62.00   0.50    1.00    --   12.09-125.00  30.00  100
 34  ω    -62.00   5.00   0.50    1.00    --   12.09 -19.00 150.00  134
 35  ω     12.00  62.00   0.50    1.00    --   12.09-125.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305447000
_diffrn_orient_matrix_UB_12      0.0190829000
_diffrn_orient_matrix_UB_13      0.0709031000
_diffrn_orient_matrix_UB_21      -0.0057837000
_diffrn_orient_matrix_UB_22      0.0855410000
_diffrn_orient_matrix_UB_23      -0.0009152000
_diffrn_orient_matrix_UB_31      -0.0818457000
_diffrn_orient_matrix_UB_32      -0.0002404000
_diffrn_orient_matrix_UB_33      0.0234552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2213
_reflns_number_total             2723
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         7.237
_refine_diff_density_min         -5.749
_refine_diff_density_rms         0.572
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.042
_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)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00H,H00I), C00A(H00D,H00E), C00B(H00M,H00N), C00C(H00F,H00G)
2.b Idealised Me refined as rotating group:
 N007(H00A,H00B,H00C), N009(H00J,H00K,H00L)
;
_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
Bi01 Bi 0.000000 0.500000 0.500000 0.0244(3) Uani 1 2 d S . P . .
Ag02 Ag 0.500000 1.000000 0.500000 0.0420(5) Uani 1 2 d S . P . .
Br03 Br 0.5609(2) 1.04238(19) 0.77096(15) 0.0410(4) Uani 1 1 d . . . . .
Br04 Br 0.2726(2) 0.30020(19) 0.54906(17) 0.0429(5) Uani 1 1 d . . . . .
Br05 Br 0.20850(19) 0.78501(18) 0.55026(17) 0.0407(4) Uani 1 1 d . . . . .
Br06 Br 0.06496(19) 0.4549(2) 0.20794(15) 0.0414(4) Uani 1 1 d . . . . .
N007 N 0.5196(16) 0.6171(17) 0.7494(15) 0.048(3) Uani 1 1 d . . . . .
H00A H 0.624266 0.596458 0.770068 0.057 Uiso 1 1 calc R U . . .
H00B H 0.515496 0.704586 0.708156 0.057 Uiso 1 1 calc R U . . .
H00C H 0.475012 0.529781 0.691157 0.057 Uiso 1 1 calc R U . . .
C008 C 0.0775(19) 1.005(2) 0.9613(17) 0.044(4) Uani 1 1 d . . . . .
H00H H 0.097856 0.895860 0.906058 0.052 Uiso 1 1 calc R U . . .
H00I H 0.168454 1.031600 1.030022 0.052 Uiso 1 1 calc R U . . .
N009 N -0.0337(18) 1.0799(18) 0.7377(13) 0.050(4) Uani 1 1 d . . . . .
H00J H -0.036423 1.161739 0.689773 0.060 Uiso 1 1 calc R U . . .
H00K H -0.134856 1.060980 0.764185 0.060 Uiso 1 1 calc R U . . .
H00L H 0.003145 0.988923 0.683260 0.060 Uiso 1 1 calc R U . . .
C00A C 0.428(2) 0.651(2) 0.8786(18) 0.052(4) Uani 1 1 d . . . . .
H00D H 0.314690 0.676033 0.855146 0.062 Uiso 1 1 calc R U . . .
H00E H 0.475573 0.747724 0.940211 0.062 Uiso 1 1 calc R U . . .
C00B C 0.079(2) 1.127(2) 0.8650(17) 0.048(4) Uani 1 1 d . . . . .
H00M H 0.046630 1.234067 0.917029 0.058 Uiso 1 1 calc R U . . .
H00N H 0.190485 1.138218 0.834944 0.058 Uiso 1 1 calc R U . . .
C00C C 0.427(2) 0.509(2) 0.9573(18) 0.054(5) Uani 1 1 d . . . . .
H00F H 0.333121 0.522457 1.017830 0.064 Uiso 1 1 calc R U . . .
H00G H 0.408886 0.407238 0.889051 0.064 Uiso 1 1 calc R U . . .


_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
Bi01 Br04 2.8465(14) . ?
Bi01 Br04 2.8466(14) 2_566 ?
Bi01 Br05 2.8402(13) 2_566 ?
Bi01 Br05 2.8402(13) . ?
Bi01 Br06 2.8503(14) 2_566 ?
Bi01 Br06 2.8503(14) . ?
Ag02 Br03 2.6084(15) . ?
Ag02 Br03 2.6084(15) 2_676 ?
Ag02 Br04 3.0706(14) 2_666 ?
Ag02 Br04 3.0706(14) 1_565 ?
Ag02 Br05 3.0545(14) 2_676 ?
Ag02 Br05 3.0545(14) . ?
N007 H00A 0.8900 . ?
N007 H00B 0.8900 . ?
N007 H00C 0.8900 . ?
N007 C00A 1.46(2) . ?
C008 C008 1.49(3) 2_577 ?
C008 H00H 0.9700 . ?
C008 H00I 0.9700 . ?
C008 C00B 1.50(2) . ?
N009 H00J 0.8900 . ?
N009 H00K 0.8900 . ?
N009 H00L 0.8900 . ?
N009 C00B 1.49(2) . ?
C00A H00D 0.9700 . ?
C00A H00E 0.9700 . ?
C00A C00C 1.51(2) . ?
C00B H00M 0.9700 . ?
C00B H00N 0.9700 . ?
C00C C00C 1.45(3) 2_667 ?
C00C H00F 0.9700 . ?
C00C H00G 0.9700 . ?

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
Br04 Bi01 Br04 180.0 . 2_566 ?
Br04 Bi01 Br06 88.54(5) 2_566 . ?
Br04 Bi01 Br06 91.46(5) . . ?
Br04 Bi01 Br06 88.54(5) . 2_566 ?
Br04 Bi01 Br06 91.46(5) 2_566 2_566 ?
Br05 Bi01 Br04 89.62(5) . 2_566 ?
Br05 Bi01 Br04 89.62(5) 2_566 . ?
Br05 Bi01 Br04 90.38(5) . . ?
Br05 Bi01 Br04 90.38(5) 2_566 2_566 ?
Br05 Bi01 Br05 180.0 2_566 . ?
Br05 Bi01 Br06 89.14(5) 2_566 2_566 ?
Br05 Bi01 Br06 89.14(5) . . ?
Br05 Bi01 Br06 90.86(5) 2_566 . ?
Br05 Bi01 Br06 90.86(5) . 2_566 ?
Br06 Bi01 Br06 180.0 . 2_566 ?
Br03 Ag02 Br03 180.0 2_676 . ?
Br03 Ag02 Br04 90.54(5) 2_676 1_565 ?
Br03 Ag02 Br04 90.54(5) . 2_666 ?
Br03 Ag02 Br04 89.46(5) . 1_565 ?
Br03 Ag02 Br04 89.46(5) 2_676 2_666 ?
Br03 Ag02 Br05 94.22(5) 2_676 . ?
Br03 Ag02 Br05 85.78(5) 2_676 2_676 ?
Br03 Ag02 Br05 94.22(5) . 2_676 ?
Br03 Ag02 Br05 85.78(5) . . ?
Br04 Ag02 Br04 180.0 1_565 2_666 ?
Br05 Ag02 Br04 91.33(4) . 2_666 ?
Br05 Ag02 Br04 88.67(4) . 1_565 ?
Br05 Ag02 Br04 91.33(4) 2_676 1_565 ?
Br05 Ag02 Br04 88.67(4) 2_676 2_666 ?
Br05 Ag02 Br05 180.0 . 2_676 ?
Bi01 Br04 Ag02 157.43(7) . 1_545 ?
Bi01 Br05 Ag02 155.81(7) . . ?
H00A N007 H00B 109.5 . . ?
H00A N007 H00C 109.5 . . ?
H00B N007 H00C 109.5 . . ?
C00A N007 H00A 109.5 . . ?
C00A N007 H00B 109.5 . . ?
C00A N007 H00C 109.5 . . ?
C008 C008 H00H 108.3 2_577 . ?
C008 C008 H00I 108.3 2_577 . ?
C008 C008 C00B 116.0(17) 2_577 . ?
H00H C008 H00I 107.4 . . ?
C00B C008 H00H 108.3 . . ?
C00B C008 H00I 108.3 . . ?
H00J N009 H00K 109.5 . . ?
H00J N009 H00L 109.5 . . ?
H00K N009 H00L 109.5 . . ?
C00B N009 H00J 109.5 . . ?
C00B N009 H00K 109.5 . . ?
C00B N009 H00L 109.5 . . ?
N007 C00A H00D 108.8 . . ?
N007 C00A H00E 108.8 . . ?
N007 C00A C00C 113.8(15) . . ?
H00D C00A H00E 107.7 . . ?
C00C C00A H00D 108.8 . . ?
C00C C00A H00E 108.8 . . ?
C008 C00B H00M 108.9 . . ?
C008 C00B H00N 108.9 . . ?
N009 C00B C008 113.5(14) . . ?
N009 C00B H00M 108.9 . . ?
N009 C00B H00N 108.9 . . ?
H00M C00B H00N 107.7 . . ?
C00A C00C H00F 108.1 . . ?
C00A C00C H00G 108.1 . . ?
C00C C00C C00A 117(2) 2_667 . ?
C00C C00C H00F 108.1 2_667 . ?
C00C C00C H00G 108.1 2_667 . ?
H00F C00C H00G 107.3 . . ?

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
N007 C00A C00C C00C 79(3) . . . 2_667 ?
C008 C008 C00B N009 -70(2) 2_577 . . . ?

_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 4.333
_oxdiff_exptl_absorpt_empirical_full_min 0.429
