# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_bbvr1
_audit_block_doi                 10.5517/ccdc.csd.cc2bw9k3
_database_code_depnum_ccdc_archive 'CCDC 2171195'
loop_
_audit_author_name
_audit_author_address
'Sudhadevi Antharjanam'
;IIT Madras
India
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 Ag Bi Br11.03 Cl0.97 N4'
_chemical_formula_weight         1469.09

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.7776(12)
_cell_length_b                   7.9372(10)
_cell_length_c                   25.632(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.543(5)
_cell_angle_gamma                90
_cell_volume                     1785.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_F_000             1337
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    17.893
_shelx_estimated_absorpt_T_min   0.174
_shelx_estimated_absorpt_T_max   0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3411
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38684
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.384
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6273
_reflns_number_gt                5759
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'

_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+117.7965P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6273
_refine_ls_number_parameters     332
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.2067
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.643(9) 0.118(9) 0.4413(15) 0.057(15) Uani 1 1 d D U . . .
H1A H 0.607392 0.000924 0.442247 0.068 Uiso 1 1 calc R U . A 3
H1B H 0.753931 0.114310 0.438813 0.068 Uiso 1 1 calc R U . A 3
C2 C 0.605(9) 0.197(10) 0.4945(16) 0.068(15) Uani 1 1 d D U . . .
H2A H 0.681155 0.161736 0.520441 0.081 Uiso 1 1 calc R U . . .
H2B H 0.608387 0.319950 0.491735 0.081 Uiso 1 1 calc R U . . .
C3 C 0.447(9) 0.142(11) 0.512(3) 0.075(17) Uani 1 1 d D U . . .
H3A H 0.378882 0.153466 0.481769 0.091 Uiso 1 1 calc R U . . .
H3B H 0.453425 0.021303 0.519828 0.091 Uiso 1 1 calc R U . . .
C4 C 0.142(5) 0.388(5) 0.3459(11) 0.023(9) Uani 1 1 d D U . . .
H4A H 0.120122 0.508038 0.351417 0.028 Uiso 1 1 calc R U . . .
H4B H 0.253068 0.374690 0.344855 0.028 Uiso 1 1 calc R U . . .
C5 C 0.073(5) 0.332(7) 0.2939(16) 0.030(10) Uani 1 1 d D U . . .
H5A H 0.093376 0.211946 0.289413 0.036 Uiso 1 1 calc R U . . .
H5B H 0.125350 0.392319 0.265824 0.036 Uiso 1 1 calc R U . . .
C6 C -0.098(5) 0.362(9) 0.2877(18) 0.032(11) Uani 1 1 d D U . . .
H6A H -0.157160 0.287833 0.310386 0.038 Uiso 1 1 calc R U . . .
H6B H -0.125660 0.479461 0.294031 0.038 Uiso 1 1 calc R U . . .
C7 C 0.796(10) 0.584(8) 0.4466(17) 0.09(2) Uani 1 1 d D U . . .
H7A H 0.698481 0.523549 0.444310 0.104 Uiso 0.79(4) 1 calc R U P B 3
H7B H 0.877822 0.500888 0.447813 0.104 Uiso 0.79(4) 1 calc R U P B 3
H7'A H 0.689684 0.567666 0.435202 0.104 Uiso 0.21(4) 1 calc R U P B 4
H7'B H 0.840487 0.473387 0.453484 0.104 Uiso 0.21(4) 1 calc R U P B 4
C8 C 0.800(9) 0.689(12) 0.496(2) 0.078(18) Uani 1 1 d D U . . .
H8A H 0.732113 0.647194 0.523352 0.093 Uiso 1 1 calc R U . . .
H8B H 0.782359 0.809814 0.489886 0.093 Uiso 1 1 calc R U . . .
C9 C 0.966(9) 0.644(13) 0.505(3) 0.069(18) Uani 1 1 d D U . . .
H9A H 0.973354 0.521143 0.504484 0.082 Uiso 1 1 calc R U . . .
H9B H 1.022409 0.685182 0.474549 0.082 Uiso 1 1 calc R U . . .
N1 N 0.368(9) 0.221(12) 0.557(3) 0.08(2) Uani 1 1 d D U . . .
H1C H 0.405538 0.179374 0.586677 0.119 Uiso 1 1 calc R U . . .
H1D H 0.267278 0.197690 0.554385 0.119 Uiso 1 1 calc R U . . .
H1E H 0.381543 0.333009 0.555667 0.119 Uiso 1 1 calc R U . . .
N2 N -0.115(6) 0.316(7) 0.2323(17) 0.034(11) Uani 1 1 d D U . . .
H2C H -0.047606 0.374797 0.213251 0.052 Uiso 1 1 calc R U . . .
H2D H -0.209933 0.338932 0.221359 0.052 Uiso 1 1 calc R U . . .
H2E H -0.096274 0.204695 0.228436 0.052 Uiso 1 1 calc R U . . .
N3 N 1.049(7) 0.703(9) 0.552(2) 0.055(15) Uani 1 1 d D U . . .
H3C H 1.013209 0.649468 0.579956 0.082 Uiso 1 1 calc R U . . .
H3D H 1.035508 0.814795 0.555362 0.082 Uiso 1 1 calc R U . . .
H3E H 1.148979 0.680778 0.548270 0.082 Uiso 1 1 calc R U . . .
C10 C 0.232(10) 0.878(11) 0.3482(18) 0.069(14) Uani 1 1 d D U . . .
H10A H 0.123968 0.848635 0.347778 0.082 Uiso 1 1 calc R U . C 3
H10B H 0.239452 1.000056 0.353344 0.082 Uiso 1 1 calc R U . C 3
C12 C 0.468(8) 0.833(11) 0.286(2) 0.068(15) Uani 1 1 d D U . . .
H12A H 0.514942 0.942338 0.292764 0.082 Uiso 1 1 calc R U . . .
H12B H 0.517479 0.746761 0.307438 0.082 Uiso 1 1 calc R U . . .
C11 C 0.297(8) 0.837(10) 0.294(2) 0.067(13) Uani 1 1 d D U . . .
H11A H 0.256408 0.726799 0.284193 0.081 Uiso 1 1 calc R U . . .
H11B H 0.253973 0.919556 0.269871 0.081 Uiso 1 1 calc R U . . .
N4 N 0.478(10) 0.789(10) 0.229(3) 0.07(2) Uani 1 1 d D U . . .
H4C H 0.407145 0.710521 0.221254 0.108 Uiso 1 1 calc R U . . .
H4D H 0.571270 0.747155 0.222416 0.108 Uiso 1 1 calc R U . . .
H4E H 0.461738 0.881475 0.209777 0.108 Uiso 1 1 calc R U . . .
Br1 Br 0.6604(16) 0.9610(18) 0.6342(7) 0.043(3) Uani 0.53(2) 1 d D U P D 1
Br6 Br 1.2012(13) 0.9364(14) 0.6611(5) 0.029(3) Uani 0.56(2) 1 d D U P D 1
Ag1 Ag 1.4573(9) 1.6663(6) 0.6465(5) 0.0339(16) Uani 0.77(2) 1 d . U P E 1
Br1' Br 0.7417(19) 0.894(2) 0.6263(7) 0.038(4) Uani 0.47(2) 1 d D U P D 2
Br6' Br 1.119(2) 0.881(2) 0.6691(7) 0.037(3) Uani 0.44(2) 1 d D U P D 2
Ag1' Ag 1.387(3) 1.656(3) 0.6491(12) 0.0339(16) Uani 0.23(2) 1 d . U P E 2
Br2 Br 0.8795(13) 1.1431(14) 0.7534(4) 0.057(2) Uani 1 1 d . U . . .
Br3 Br 1.1561(9) 1.4295(12) 0.6612(4) 0.0492(18) Uani 1 1 d . U . . .
Br4 Br 1.0101(12) 1.1440(14) 0.5359(4) 0.057(2) Uani 1 1 d . U . . .
Br5 Br 0.7156(10) 1.4110(11) 0.6297(4) 0.057(2) Uani 1 1 d . U . . .
Br7 Br 1.4027(10) 1.6476(14) 0.5462(4) 0.050(3) Uani 1 1 d . U . . .
Br8 Br 1.4878(12) 1.6430(16) 0.7441(5) 0.060(3) Uani 1 1 d . U . . .
Br10 Br 0.0621(18) 0.259(2) 0.4029(5) 0.094(5) Uani 1 1 d D U . . .
Br9 Br 0.567(4) 0.214(3) 0.3773(11) 0.046(7) Uani 0.48(7) 1 d D U P F 3
Br11 Br 0.8183(14) 0.7234(16) 0.3861(5) 0.049(4) Uani 0.79(4) 1 d D U P B 3
Br12 Br 0.326(2) 0.770(2) 0.4075(6) 0.066(6) Uani 0.77(7) 1 d D U P G 3
Cl9 Cl 0.564(8) 0.245(6) 0.3908(17) 0.035(9) Uani 0.52(7) 1 d D U P F 4
Cl11 Cl 0.899(11) 0.688(10) 0.397(3) 0.052(13) Uani 0.21(4) 1 d D U P B 4
Cl12 Cl 0.306(18) 0.740(15) 0.396(3) 0.065(10) Uani 0.23(7) 1 d D U P G 4
Bi1 Bi 0.9459(5) 1.16671(15) 0.6446(2) 0.0320(4) Uani 1 1 d D 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
C1 C2 1.54(3) . ?
C1 Cl9 1.77(3) . ?
C1 Br9 1.922(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.53(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 N1 1.48(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.52(3) . ?
C4 Br10 1.922(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.52(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N2 1.47(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C8 1.52(3) . ?
C7 Cl11 1.78(3) . ?
C7 Br11 1.915(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7'A 0.9800 . ?
C7 H7'B 0.9800 . ?
C8 C9 1.52(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N3 1.47(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N1 H1E 0.9000 . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N2 H2E 0.9000 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
C10 C11 1.53(3) . ?
C10 Cl12 1.76(3) . ?
C10 Br12 1.924(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C12 N4 1.49(3) . ?
C12 C11 1.52(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N4 H4E 0.9000 . ?
Br1 Ag1 2.960(14) 1_445 ?
Br1 Bi1 3.001(14) . ?
Br6 Bi1 2.920(11) . ?
Ag1 Br8 2.520(18) . ?
Ag1 Br7 2.615(17) . ?
Ag1 Br5 3.075(10) 1_655 ?
Br1' Bi1 2.845(14) . ?
Br6' Bi1 2.797(16) . ?
Br6' Ag1' 3.00(3) 1_545 ?
Ag1' Br8 2.59(3) . ?
Ag1' Br7 2.64(3) . ?
Ag1' Br3 2.73(3) . ?
Br2 Bi1 2.860(12) . ?
Br3 Bi1 2.814(8) . ?
Br4 Bi1 2.853(12) . ?
Br5 Bi1 2.824(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Cl9 109(2) . . ?
C2 C1 Br9 121(3) . . ?
C2 C1 H1A 107.0 . . ?
Br9 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
Br9 C1 H1B 107.0 . . ?
H1A C1 H1B 106.7 . . ?
C3 C2 C1 111(6) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C2 123(7) . . ?
N1 C3 H3A 106.6 . . ?
C2 C3 H3A 106.6 . . ?
N1 C3 H3B 106.6 . . ?
C2 C3 H3B 106.6 . . ?
H3A C3 H3B 106.6 . . ?
C5 C4 Br10 111(3) . . ?
C5 C4 H4A 109.4 . . ?
Br10 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
Br10 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 115(4) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
N2 C6 C5 99(4) . . ?
N2 C6 H6A 112.0 . . ?
C5 C6 H6A 112.0 . . ?
N2 C6 H6B 112.0 . . ?
C5 C6 H6B 112.0 . . ?
H6A C6 H6B 109.7 . . ?
C8 C7 Cl11 110(3) . . ?
C8 C7 Br11 111(4) . . ?
C8 C7 H7A 109.5 . . ?
Br11 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
Br11 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7'A 109.7 . . ?
Cl11 C7 H7'A 109.7 . . ?
C8 C7 H7'B 109.7 . . ?
Cl11 C7 H7'B 109.7 . . ?
H7'A C7 H7'B 108.2 . . ?
C7 C8 C9 91(5) . . ?
C7 C8 H8A 113.5 . . ?
C9 C8 H8A 113.5 . . ?
C7 C8 H8B 113.5 . . ?
C9 C8 H8B 113.5 . . ?
H8A C8 H8B 110.8 . . ?
N3 C9 C8 121(6) . . ?
N3 C9 H9A 107.1 . . ?
C8 C9 H9A 107.1 . . ?
N3 C9 H9B 107.1 . . ?
C8 C9 H9B 107.1 . . ?
H9A C9 H9B 106.8 . . ?
C3 N1 H1C 109.5 . . ?
C3 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C3 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C6 N2 H2C 109.5 . . ?
C6 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C6 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C9 N3 H3C 109.5 . . ?
C9 N3 H3D 109.5 . . ?
H3C N3 H3D 109.5 . . ?
C9 N3 H3E 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C11 C10 Cl12 111(3) . . ?
C11 C10 Br12 117(4) . . ?
C11 C10 H10A 108.0 . . ?
Br12 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
Br12 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N4 C12 C11 103(6) . . ?
N4 C12 H12A 111.3 . . ?
C11 C12 H12A 111.3 . . ?
N4 C12 H12B 111.3 . . ?
C11 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C12 C11 C10 121(7) . . ?
C12 C11 H11A 107.1 . . ?
C10 C11 H11A 107.1 . . ?
C12 C11 H11B 107.1 . . ?
C10 C11 H11B 107.1 . . ?
H11A C11 H11B 106.8 . . ?
C12 N4 H4C 109.5 . . ?
C12 N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C12 N4 H4E 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
Ag1 Br1 Bi1 157.5(6) 1_445 . ?
Br8 Ag1 Br7 171.3(4) . . ?
Br8 Ag1 Br1 96.1(6) . 1_665 ?
Br7 Ag1 Br1 92.6(5) . 1_665 ?
Br8 Ag1 Br5 91.1(4) . 1_655 ?
Br7 Ag1 Br5 87.3(4) . 1_655 ?
Br1 Ag1 Br5 93.4(4) 1_665 1_655 ?
Bi1 Br6' Ag1' 150.3(9) . 1_545 ?
Br8 Ag1' Br7 156.5(11) . . ?
Br8 Ag1' Br3 96.6(10) . . ?
Br7 Ag1' Br3 98.2(9) . . ?
Br8 Ag1' Br6' 97.3(10) . 1_565 ?
Br7 Ag1' Br6' 103.6(9) . 1_565 ?
Br3 Ag1' Br6' 77.8(7) . 1_565 ?
Ag1' Br3 Bi1 163.3(8) . . ?
Bi1 Br5 Ag1 164.0(5) . 1_455 ?
Br6' Bi1 Br3 102.4(5) . . ?
Br6' Bi1 Br5 166.7(5) . . ?
Br3 Bi1 Br5 88.79(19) . . ?
Br6' Bi1 Br1' 76.1(5) . . ?
Br3 Bi1 Br1' 178.0(5) . . ?
Br5 Bi1 Br1' 92.9(5) . . ?
Br6' Bi1 Br4 93.2(4) . . ?
Br3 Bi1 Br4 93.4(4) . . ?
Br5 Bi1 Br4 93.4(3) . . ?
Br1' Bi1 Br4 85.5(5) . . ?
Br6' Bi1 Br2 81.0(4) . . ?
Br3 Bi1 Br2 92.4(3) . . ?
Br5 Bi1 Br2 91.4(4) . . ?
Br1' Bi1 Br2 88.7(5) . . ?
Br4 Bi1 Br2 172.61(16) . . ?
Br3 Bi1 Br6 86.6(3) . . ?
Br5 Bi1 Br6 175.4(3) . . ?
Br4 Bi1 Br6 86.8(4) . . ?
Br2 Bi1 Br6 88.9(4) . . ?
Br3 Bi1 Br1 164.2(3) . . ?
Br5 Bi1 Br1 76.4(4) . . ?
Br4 Bi1 Br1 93.0(4) . . ?
Br2 Bi1 Br1 82.7(4) . . ?
Br6 Bi1 Br1 108.2(4) . . ?

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
Cl9 C1 C2 C3 85(8) . . . . ?
Br9 C1 C2 C3 81(8) . . . . ?
C1 C2 C3 N1 -168(7) . . . . ?
Br10 C4 C5 C6 64(6) . . . . ?
C4 C5 C6 N2 173(4) . . . . ?
Cl11 C7 C8 C9 -72(9) . . . . ?
Br11 C7 C8 C9 -99(7) . . . . ?
C7 C8 C9 N3 -177(8) . . . . ?
N4 C12 C11 C10 180(7) . . . . ?
Cl12 C10 C11 C12 -56(12) . . . . ?
Br12 C10 C11 C12 -45(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B^c Br10 0.98 3.09 3.98(9) 152.2 1_655 yes
C2 H2A Br4 0.98 2.91 3.73(8) 140.9 1_545 yes
C4 H4A Br12^c 0.98 3.10 3.77(4) 127.0 . yes
C4 H4A Cl11^d 0.98 2.68 3.46(9) 136.3 1_455 yes
C4 H4A Cl12^d 0.98 2.71 3.39(17) 127.0 . yes
C4 H4B Br9^c 0.98 3.14 4.05(5) 155.1 . yes
C5 H5B Br3 0.98 3.05 3.97(5) 156.6 2_474 yes
C5 H5A Br6'^b 0.98 3.18 3.65(5) 110.8 2_464 yes
C6 H6A Br9^c 0.98 3.04 3.93(6) 151.9 1_455 yes
C6 H6B Br11^c 0.98 3.10 3.90(6) 139.9 1_455 yes
C7 H7B^c Br10 0.98 2.77 3.66(9) 152.6 1_655 yes
C8 H8A Br7 0.98 2.96 3.74(7) 137.7 1_445 yes
C9 H9A Br4 0.98 3.12 4.07(11) 164.2 1_545 yes
C9 H9B Br11^c 0.98 2.89 3.36(8) 110.1 . yes
C9 H9B Cl11^d 0.98 2.26 2.85(11) 117.6 . yes
N1 H1C Br1^a 0.90 3.07 3.84(10) 143.9 1_545 yes
N1 H1D Br4 0.90 2.34 3.23(9) 171.8 1_445 yes
N1 H1E Br7 0.90 2.52 3.41(9) 174.6 1_445 yes
N2 H2C Br3 0.90 2.73 3.63(5) 175.9 2_474 yes
N2 H2D Br5 0.90 3.14 3.71(5) 123.4 2_474 yes
N2 H2D Br8 0.90 2.73 3.52(5) 148.1 2_374 yes
N2 H2E Br6'^b 0.90 2.53 3.05(5) 117.6 2_464 yes
N2 H2E Br2 0.90 2.84 3.68(5) 155.7 2_464 yes
N3 H3C Br3 0.90 2.98 3.66(6) 133.7 1_545 yes
N3 H3D Br4 0.90 2.67 3.54(7) 163.0 . yes
N3 H3E Br7 0.90 2.24 3.14(6) 173.8 1_545 yes
C10 H10A^c Br11^c 0.98 3.03 3.97(10) 159.5 1_455 yes
C10 H10B^c Br10 0.98 2.88 3.66(7) 137.1 1_565 yes
N4 H4C Br3 0.90 2.90 3.73(8) 154.8 2_474 yes
N4 H4C Br8 0.90 2.95 3.45(8) 116.5 2_474 yes
N4 H4D Br2 0.90 2.94 3.61(9) 132.4 2_574 yes
N4 H4D Br5 0.90 2.98 3.67(7) 134.5 2_574 yes
N4 H4E Br1^a 0.90 2.90 3.54(8) 128.9 2_574 yes
N4 H4E Br6^a 0.90 2.97 3.69(9) 138.5 2_474 yes

_refine_diff_density_max         2.537
_refine_diff_density_min         -2.343
_refine_diff_density_rms         0.323


# start Validation Reply Form
_vrf_PLAT342_bbvr1               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.08375 Ang.  
RESPONSE: This could be because of insufficient absorption
correction. The compound is a strong absorber. There was no
developed morphology to do a numerical absorption correction.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_bpabb-g
_audit_block_doi                 10.5517/ccdc.csd.cc2bw9j2
_database_code_depnum_ccdc_archive 'CCDC 2171194'
loop_
_audit_author_name
_audit_author_address
'Sudhadevi Antharjanam'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2022-08-01 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 Ag Bi Br12 N4'
_chemical_formula_weight         1512.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.8204(5)
_cell_length_b                   7.9482(6)
_cell_length_c                   25.6987(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.046(2)
_cell_angle_gamma                90
_cell_volume                     1801.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    8462
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      24.5

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    18.741
_shelx_estimated_absorpt_T_min   0.256
_shelx_estimated_absorpt_T_max   0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker kappa apex2'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38135
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             38135
_reflns_number_gt                32235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+65.3733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.326(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         38135
_refine_ls_number_parameters     295
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002

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
Br1 Br 0.2600(7) 0.4132(8) 0.3743(3) 0.0477(14) Uani 1 1 d D U . . .
Br2 Br 0.5488(10) 0.1477(12) 0.2791(3) 0.0537(7) Uani 1 1 d D U . . .
Br4 Br 0.4226(10) 0.1483(11) 0.4956(3) 0.0537(7) Uani 1 1 d D U . . .
Br5 Br 0.6968(7) 0.4362(9) 0.4050(3) 0.0480(14) Uani 1 1 d D U . . .
Br7 Br -0.0539(8) 0.6515(11) 0.2885(2) 0.047(2) Uani 1 1 d . U . . .
Br8 Br 0.0288(9) 0.6521(11) 0.4865(3) 0.055(2) Uani 1 1 d . U . . .
Br3 Br 0.7575(19) -0.050(2) 0.4021(6) 0.0477(14) Uani 0.492(13) 1 d D U P A 1
Br6 Br 0.302(2) -0.110(2) 0.3661(6) 0.0480(14) Uani 0.469(14) 1 d D U P A 1
Br3' Br 0.6684(19) -0.112(2) 0.4100(6) 0.0477(14) Uani 0.508(13) 1 d D U P A 2
Br6' Br 0.2171(17) -0.045(2) 0.3759(5) 0.0480(14) Uani 0.531(14) 1 d D U P A 2
Br9 Br 0.3645(10) 1.7270(12) 0.1300(3) 0.0532(19) Uani 1 1 d D U . . .
C1 C 0.295(7) 1.591(8) 0.1898(19) 0.048(9) Uani 0.88(5) 1 d D U P B 3
H1A H 0.184273 1.589229 0.189903 0.057 Uiso 0.88(5) 1 calc R U P B 3
H1B H 0.330442 1.474409 0.185710 0.057 Uiso 0.88(5) 1 calc R U P B 3
C2 C 0.354(7) 1.658(9) 0.241(3) 0.044(9) Uani 0.88(5) 1 d D U P B 3
H2A H 0.324101 1.776784 0.243461 0.053 Uiso 0.88(5) 1 calc R U P B 3
H2B H 0.306202 1.596634 0.268970 0.053 Uiso 0.88(5) 1 calc R U P B 3
C3 C 0.522(7) 1.645(11) 0.246(2) 0.046(10) Uani 0.88(5) 1 d D U P B 3
H3A H 0.552741 1.527271 0.241852 0.055 Uiso 0.88(5) 1 calc R U P B 3
H3B H 0.570248 1.712202 0.219348 0.055 Uiso 0.88(5) 1 calc R U P B 3
N1 N 0.568(6) 1.704(7) 0.2972(18) 0.036(9) Uani 0.88(5) 1 d D U P B 3
H1C H 0.669827 1.695851 0.300696 0.054 Uiso 0.88(5) 1 calc R U P B 3
H1D H 0.540327 1.812185 0.300941 0.054 Uiso 0.88(5) 1 calc R U P B 3
H1E H 0.524125 1.641043 0.321767 0.054 Uiso 0.88(5) 1 calc R U P B 3
C1' C 0.35(4) 1.83(3) 0.199(5) 0.046(10) Uani 0.12(5) 1 d D U P B 4
H1'1 H 0.442485 1.886963 0.208258 0.055 Uiso 0.12(5) 1 calc R U P B 4
H1'2 H 0.265597 1.912217 0.198488 0.055 Uiso 0.12(5) 1 calc R U P B 4
C2' C 0.32(3) 1.69(6) 0.239(18) 0.046(10) Uani 0.12(5) 1 d D U P B 4
H2'1 H 0.255423 1.739301 0.266824 0.055 Uiso 0.12(5) 1 calc R U P B 4
H2'2 H 0.255739 1.602373 0.221906 0.055 Uiso 0.12(5) 1 calc R U P B 4
C3' C 0.46(3) 1.62(5) 0.261(12) 0.044(11) Uani 0.12(5) 1 d D U P B 4
H3'1 H 0.478945 1.657599 0.296696 0.053 Uiso 0.12(5) 1 calc R U P B 4
H3'2 H 0.458741 1.496456 0.260477 0.053 Uiso 0.12(5) 1 calc R U P B 4
N1' N 0.58(3) 1.68(4) 0.228(11) 0.036(9) Uani 0.12(5) 1 d D U P B 4
H1'3 H 0.674241 1.639427 0.239684 0.054 Uiso 0.12(5) 1 calc R U P B 4
H1'4 H 0.568597 1.644363 0.194818 0.054 Uiso 0.12(5) 1 calc R U P B 4
H1'5 H 0.587256 1.793183 0.228268 0.054 Uiso 0.12(5) 1 calc R U P B 4
Br10 Br 0.6090(11) 1.2647(14) 0.1475(3) 0.067(3) Uani 1 1 d D U . . .
C4 C 0.682(6) 1.384(7) 0.0855(16) 0.038(10) Uani 1 1 d D U . . .
H4A H 0.656756 1.503359 0.088692 0.045 Uiso 1 1 calc R U . . .
H4B H 0.792881 1.374782 0.084858 0.045 Uiso 1 1 calc R U . . .
C5 C 0.618(6) 1.319(8) 0.034(2) 0.041(10) Uani 1 1 d D U . . .
H5A H 0.632058 1.197111 0.032008 0.049 Uiso 1 1 calc R U . . .
H5B H 0.672839 1.370595 0.005239 0.049 Uiso 1 1 calc R U . . .
C6 C 0.449(6) 1.360(7) 0.0277(19) 0.036(9) Uani 1 1 d D U . . .
H6A H 0.392617 1.297381 0.053932 0.043 Uiso 1 1 calc R U . . .
H6B H 0.433474 1.479955 0.033691 0.043 Uiso 1 1 calc R U . . .
N2 N 0.390(8) 1.314(8) -0.025(2) 0.064(15) Uani 1 1 d D U . . .
H2C H 0.422981 1.389677 -0.048592 0.096 Uiso 1 1 calc R U . . .
H2D H 0.288097 1.314072 -0.025327 0.096 Uiso 1 1 calc R U . . .
H2E H 0.423675 1.210962 -0.033911 0.096 Uiso 1 1 calc R U . . .
Br11 Br 0.1087(12) 1.2292(15) 0.1267(3) 0.073(3) Uani 1 1 d D U . . .
C7 C 0.178(8) 1.096(8) 0.1865(19) 0.067(13) Uani 1 1 d D U . . .
H7A H 0.136117 0.981765 0.183364 0.080 Uiso 1 1 calc R U . . .
H7B H 0.288817 1.086371 0.185822 0.080 Uiso 1 1 calc R U . . .
C8 C 0.133(8) 1.169(10) 0.238(3) 0.066(13) Uani 1 1 d D U . . .
H8A H 0.182135 1.105523 0.266262 0.079 Uiso 1 1 calc R U . . .
H8B H 0.169101 1.285731 0.240311 0.079 Uiso 1 1 calc R U . . .
C9 C -0.033(7) 1.168(9) 0.246(2) 0.065(13) Uani 1 1 d D U . . .
H9A H -0.070367 1.052001 0.242430 0.078 Uiso 1 1 calc R U . . .
H9B H -0.082572 1.235021 0.218385 0.078 Uiso 1 1 calc R U . . .
N3 N -0.079(9) 1.237(8) 0.299(2) 0.075(16) Uani 1 1 d D U . . .
H3D H -0.051135 1.163534 0.323910 0.113 Uiso 1 1 calc R U . . .
H3E H -0.179724 1.252207 0.299203 0.113 Uiso 1 1 calc R U . . .
H3C H -0.031735 1.336031 0.304537 0.113 Uiso 1 1 calc R U . . .
Br12 Br -0.1321(10) 0.7729(12) 0.1519(3) 0.061(2) Uani 1 1 d D U . . .
C10 C -0.212(7) 0.870(7) 0.0881(17) 0.054(12) Uani 1 1 d D U . . .
H10A H -0.322727 0.857081 0.088510 0.065 Uiso 1 1 calc R U . . .
H10B H -0.190917 0.990752 0.089243 0.065 Uiso 1 1 calc R U . . .
C11 C -0.160(8) 0.806(8) 0.037(2) 0.059(12) Uani 1 1 d D U . . .
H11A H -0.226643 0.848929 0.009064 0.071 Uiso 1 1 calc R U . . .
H11B H -0.166558 0.682533 0.036433 0.071 Uiso 1 1 calc R U . . .
C12 C 0.000(7) 0.857(9) 0.026(2) 0.064(13) Uani 1 1 d D U . . .
H12A H 0.068960 0.813009 0.053257 0.077 Uiso 1 1 calc R U . . .
H12B H 0.008553 0.979758 0.025512 0.077 Uiso 1 1 calc R U . . .
N4 N 0.038(9) 0.782(8) -0.027(2) 0.067(15) Uani 1 1 d D U . . .
H4C H 0.134102 0.810221 -0.035023 0.101 Uiso 1 1 calc R U . . .
H4D H 0.029796 0.669594 -0.025792 0.101 Uiso 1 1 calc R U . . .
H4E H -0.025966 0.823517 -0.051403 0.101 Uiso 1 1 calc R U . . .
Ag1 Ag -0.0125(11) 0.6661(4) 0.3892(3) 0.0542(8) Uani 1 1 d . U . . .
Bi1 Bi 0.4884(4) 0.17128(13) 0.38710(14) 0.0280(3) Uani 1 1 d D 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
Br1 Bi1 2.800(6) . ?
Br2 Bi1 2.842(7) . ?
Br4 Bi1 2.865(8) . ?
Br5 Bi1 2.827(7) . ?
Br7 Ag1 2.610(10) . ?
Br8 Ag1 2.523(11) . ?
Br3 Bi1 2.975(14) . ?
Br3 Ag1 3.055(16) 1_645 ?
Br6 Bi1 2.822(15) . ?
Br3' Bi1 2.808(14) . ?
Br6' Bi1 2.958(14) . ?
Br9 C1' 1.95(7) . ?
Br9 C1 1.99(5) . ?
C1 C2 1.49(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.49(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 N1 1.45(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N1 H1E 0.9000 . ?
C1' C2' 1.52(7) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C2' C3' 1.52(7) . ?
C2' H2'1 0.9800 . ?
C2' H2'2 0.9800 . ?
C3' N1' 1.47(7) . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
N1' H1'3 0.9000 . ?
N1' H1'4 0.9000 . ?
N1' H1'5 0.9000 . ?
Br10 C4 1.97(4) . ?
C4 C5 1.52(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.52(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N2 1.49(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
N2 H2E 0.9000 . ?
Br11 C7 1.96(5) . ?
C7 C8 1.51(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.48(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 N3 1.53(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
N3 H3C 0.9000 . ?
Br12 C10 1.93(5) . ?
C10 C11 1.50(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.49(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N4 1.53(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N4 H4E 0.9000 . ?

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
Bi1 Br3 Ag1 162.3(7) . 1_645 ?
C2 C1 Br9 112(4) . . ?
C2 C1 H1A 109.2 . . ?
Br9 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
Br9 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 113(5) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C2 109(5) . . ?
N1 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C3 N1 H1C 109.5 . . ?
C3 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C3 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C2' C1' Br9 109(10) . . ?
C2' C1' H1'1 109.9 . . ?
Br9 C1' H1'1 109.9 . . ?
C2' C1' H1'2 109.9 . . ?
Br9 C1' H1'2 109.9 . . ?
H1'1 C1' H1'2 108.3 . . ?
C3' C2' C1' 111(7) . . ?
C3' C2' H2'1 109.5 . . ?
C1' C2' H2'1 109.5 . . ?
C3' C2' H2'2 109.5 . . ?
C1' C2' H2'2 109.5 . . ?
H2'1 C2' H2'2 108.1 . . ?
N1' C3' C2' 107(8) . . ?
N1' C3' H3'1 110.3 . . ?
C2' C3' H3'1 110.3 . . ?
N1' C3' H3'2 110.3 . . ?
C2' C3' H3'2 110.3 . . ?
H3'1 C3' H3'2 108.6 . . ?
C3' N1' H1'3 109.5 . . ?
C3' N1' H1'4 109.5 . . ?
H1'3 N1' H1'4 109.5 . . ?
C3' N1' H1'5 109.5 . . ?
H1'3 N1' H1'5 109.5 . . ?
H1'4 N1' H1'5 109.5 . . ?
C5 C4 Br10 115(3) . . ?
C5 C4 H4A 108.6 . . ?
Br10 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
Br10 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112(4) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 C5 112(5) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 N2 H2C 109.5 . . ?
C6 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C6 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C8 C7 Br11 113(5) . . ?
C8 C7 H7A 108.9 . . ?
Br11 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
Br11 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113(5) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 N3 113(6) . . ?
C8 C9 H9A 109.0 . . ?
N3 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
N3 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 N3 H3D 109.5 . . ?
C9 N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C9 N3 H3C 109.5 . . ?
H3D N3 H3C 109.5 . . ?
H3E N3 H3C 109.5 . . ?
C11 C10 Br12 120(4) . . ?
C11 C10 H10A 107.4 . . ?
Br12 C10 H10A 107.4 . . ?
C11 C10 H10B 107.4 . . ?
Br12 C10 H10B 107.4 . . ?
H10A C10 H10B 106.9 . . ?
C10 C11 C12 112(5) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 N4 106(5) . . ?
C11 C12 H12A 110.5 . . ?
N4 C12 H12A 110.5 . . ?
C11 C12 H12B 110.4 . . ?
N4 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 N4 H4C 109.5 . . ?
C12 N4 H4D 109.5 . . ?
H4C N4 H4D 109.5 . . ?
C12 N4 H4E 109.5 . . ?
H4C N4 H4E 109.5 . . ?
H4D N4 H4E 109.5 . . ?
Br8 Ag1 Br7 174.90(19) . . ?
Br8 Ag1 Br3 90.5(5) . 1_465 ?
Br7 Ag1 Br3 93.4(4) . 1_465 ?
Br1 Bi1 Br3' 167.7(4) . . ?
Br1 Bi1 Br6 96.1(5) . . ?
Br1 Bi1 Br5 88.38(16) . . ?
Br3' Bi1 Br5 101.5(5) . . ?
Br6 Bi1 Br5 174.9(5) . . ?
Br1 Bi1 Br2 94.5(2) . . ?
Br3' Bi1 Br2 92.1(4) . . ?
Br6 Bi1 Br2 83.1(4) . . ?
Br5 Bi1 Br2 94.3(3) . . ?
Br1 Bi1 Br4 90.0(2) . . ?
Br3' Bi1 Br4 82.4(4) . . ?
Br6 Bi1 Br4 90.4(4) . . ?
Br5 Bi1 Br4 91.8(2) . . ?
Br2 Bi1 Br4 172.51(14) . . ?
Br1 Bi1 Br6' 79.0(4) . . ?
Br3' Bi1 Br6' 90.4(5) . . ?
Br5 Bi1 Br6' 166.3(4) . . ?
Br2 Bi1 Br6' 91.9(3) . . ?
Br4 Bi1 Br6' 83.1(4) . . ?
Br1 Bi1 Br3 172.9(4) . . ?
Br6 Bi1 Br3 90.9(5) . . ?
Br5 Bi1 Br3 84.6(4) . . ?
Br2 Bi1 Br3 85.7(4) . . ?
Br4 Bi1 Br3 90.6(4) . . ?

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
Br9 C1 C2 C3 -66(7) . . . . ?
C1 C2 C3 N1 -177(6) . . . . ?
Br9 C1' C2' C3' 89(35) . . . . ?
C1' C2' C3' N1' -13(48) . . . . ?
Br10 C4 C5 C6 69(6) . . . . ?
C4 C5 C6 N2 173(5) . . . . ?
Br11 C7 C8 C9 66(7) . . . . ?
C7 C8 C9 N3 178(6) . . . . ?
Br12 C10 C11 C12 -72(7) . . . . ?
C10 C11 C12 N4 180(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1^c H1B^c Br10 0.98 3.14 3.96(7) 141.6 . yes
C1^c H1B^c Br11 0.98 3.13 3.67(6) 116.3 . yes
C2^c H2B^c Br1 0.98 3.11 4.05(7) 161.6 1_565 yes
N1^c H1C^c Br7 0.90 2.49 3.37(6) 166.4 1_665 yes
N1^c H1D^c Br2 0.90 2.73 3.56(6) 154.6 1_575 yes
N1^c H1E^c Br5 0.90 3.07 3.66(5) 124.6 1_565 yes
C1'^d H1'1^d Br2 0.98 2.90 3.7(2) 138.9 1_575 yes
C2'^d H2'1^d Br7 0.98 2.88 3.5(2) 125.1 1_565 yes
C3'^d H3'2^d Br2 0.98 2.92 3.9(3) 159.8 1_565 yes
N1'^d H1'3^d Br7 0.90 2.69 3.5(2) 156.2 1_665 yes
N1'^d H1'4^d Br9 0.90 2.52 3.2(2) 129.7 . yes
N1'^d H1'5^d Br2 0.90 3.13 4.0(3) 154.9 1_575 yes
C5 H5B Br5 0.98 3.01 3.92(6) 154.1 2_574 yes
C6 H6B Br4 0.98 3.11 4.00(6) 151.8 2_574 yes
N2 H2C Br1 0.90 2.89 3.54(6) 131.0 2_574 yes
N2 H2C Br5 0.90 3.05 3.83(7) 146.2 2_574 yes
N2 H2D Br8 0.90 2.33 3.22(7) 170.0 2_574 yes
N2 H2E Br4 0.90 2.95 3.72(6) 144.5 2_564 yes
N2 H2E Br6^a 0.90 2.88 3.31(6) 110.7 2_564 yes
N2 H2E Br3'^b 0.90 2.73 3.39(7) 131.2 2_564 yes
C7 H7A Br12 0.98 2.99 3.84(7) 146.1 . yes
C8 H8A Br6'^b 0.98 3.07 3.99(8) 156.2 1_565 yes
N3 H3E Br2 0.90 2.58 3.39(8) 150.6 1_465 yes
N3 H3C Br7 0.90 2.55 3.31(6) 143.2 1_565 yes
C11 H11A Br4 0.98 3.11 3.83(7) 132.0 2_464 yes
C12 H12B Br8 0.98 3.10 4.04(7) 162.2 2_574 yes
N4 H4C Br4 0.90 2.67 3.47(8) 148.8 2_564 yes
N4 H4C Br6'^b 0.90 3.05 3.64(6) 124.2 2_564 yes
N4 H4D Br8 0.90 2.58 3.47(6) 173.3 2_564 yes
N4 H4E Br3^a 0.90 2.87 3.72(7) 157.6 2_464 yes
C1^c H1B^c Br11 0.98 3.13 3.67(6) 116.3 . yes
C2^c H2B^c Br1 0.98 3.11 4.05(7) 161.6 1_565 yes
N1^c H1C^c Br7 0.90 2.49 3.37(6) 166.4 1_665 yes
N1^c H1D^c Br2 0.90 2.73 3.56(6) 154.6 1_575 yes
N1^c H1E^c Br5 0.90 3.07 3.66(5) 124.6 1_565 yes
C1'^d H1'1^d Br2 0.98 2.90 3.7(2) 138.9 1_575 yes
C2'^d H2'1^d Br7 0.98 2.88 3.5(2) 125.1 1_565 yes
C3'^d H3'2^d Br2 0.98 2.92 3.9(3) 159.8 1_565 yes
N1'^d H1'3^d Br7 0.90 2.69 3.5(2) 156.2 1_665 yes
N1'^d H1'4^d Br9 0.90 2.52 3.2(2) 129.7 . yes
N1'^d H1'5^d Br2 0.90 3.13 4.0(3) 154.9 1_575 yes
C5 H5B Br5 0.98 3.01 3.92(6) 154.1 2_574 yes
C6 H6B Br4 0.98 3.11 4.00(6) 151.8 2_574 yes
N2 H2C Br1 0.90 2.89 3.54(6) 131.0 2_574 yes
N2 H2C Br5 0.90 3.05 3.83(7) 146.2 2_574 yes
N2 H2D Br8 0.90 2.33 3.22(7) 170.0 2_574 yes
N2 H2E Br4 0.90 2.95 3.72(6) 144.5 2_564 yes
N2 H2E Br6^a 0.90 2.88 3.31(6) 110.7 2_564 yes
N2 H2E Br3'^b 0.90 2.73 3.39(7) 131.2 2_564 yes
C7 H7A Br12 0.98 2.99 3.84(7) 146.1 . yes
C8 H8A Br6'^b 0.98 3.07 3.99(8) 156.2 1_565 yes
N3 H3E Br2 0.90 2.58 3.39(8) 150.6 1_465 yes
N3 H3C Br7 0.90 2.55 3.31(6) 143.2 1_565 yes
C11 H11A Br4 0.98 3.11 3.83(7) 132.0 2_464 yes
C12 H12B Br8 0.98 3.10 4.04(7) 162.2 2_574 yes
N4 H4C Br4 0.90 2.67 3.47(8) 148.8 2_564 yes
N4 H4C Br6'^b 0.90 3.05 3.64(6) 124.2 2_564 yes
N4 H4D Br8 0.90 2.58 3.47(6) 173.3 2_564 yes
N4 H4E Br3^a 0.90 2.87 3.72(7) 157.6 2_464 yes

_refine_diff_density_max         3.438
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.371


# start Validation Reply Form
_vrf_PLAT342_bpabb-g             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.08167 Ang.  
RESPONSE: This could be due to disorder present.
;
_vrf_PLAT987_bpabb-g             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The structure is nearly centrosymmetric with space
group P2/c. However, the sample shows piezoelectric properties.
Hence structure is solved in Pc to find out the deviation from
center of symmetry. The Flack parameter is higher than zero is
because of hidden near-inversion center in the asymmetric unit.
;
# end Validation Reply Form

