# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CPS_RT
_database_code_depnum_ccdc_archive 'CCDC 2339849'
loop_
_audit_author_name
_audit_author_address
'Sudhadevi Antharjanam'
;Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'Ag Br8 Sb, 3.736(C3 H9 Br N), 0.264(C3 H9 Cl N)'

_chemical_formula_sum            'C12 H36 Ag Br11.74 Cl0.26 N4 Sb'
_chemical_formula_weight         1413.23

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'
Sb Sb -0.5866 1.5461 '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'

_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                   8.6321(12)
_cell_length_b                   7.8942(13)
_cell_length_c                   25.961(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.123(6)
_cell_angle_gamma                90
_cell_volume                     1769.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      30.50
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_F_000             1298
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    14.601
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.644

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3220
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_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            51625
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0692
_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       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6548
_reflns_number_gt                5703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.998
_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       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    
'VESTA, Version 3, J. Appl. Cryst. (2011). 44, 1272-1276'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'


_refine_special_details          
;
 Refined as a 4-component inversion twin. The twin law
[-1 0 0,0 -1 0,0 0 1], a 180 degree rotation about 0 0 1 direct lattice
direction was applied. The BASF values observed were 0.14693, 0.33091   
and 0.13745, where the last two values are the ones which involves
the inversion.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+28.4532P] 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         6548
_refine_ls_number_parameters     350
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004

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
Sb1 Sb 1.0044(3) 0.82311(12) 0.25506(13) 0.0346(2) Uani 1 1 d . . . . .
Ag1 Ag 0.5037(5) 1.31682(18) 0.25536(17) 0.0542(3) Uani 1 1 d . . . . .
Br1 Br 1.0708(3) 0.8405(4) 0.14992(12) 0.0624(8) Uani 1 1 d . . . . .
Br2 Br 1.2497(3) 1.0674(3) 0.26999(12) 0.0758(9) Uani 1 1 d . . . . .
Br3 Br 1.2176(3) 0.5760(3) 0.27087(13) 0.0600(8) Uani 1 1 d . . . . .
Br4 Br 0.9409(3) 0.8383(5) 0.36001(9) 0.0671(9) Uani 1 1 d . . . . .
Br5 Br 0.7899(3) 0.5783(4) 0.23966(12) 0.0632(8) Uani 1 1 d . U . . .
Br6 Br 0.7543(3) 1.0601(4) 0.24064(12) 0.0619(8) Uani 1 1 d . . . . .
Br7 Br 0.5455(3) 1.3608(5) 0.35286(11) 0.0674(9) Uani 1 1 d . . . . .
Br8 Br 0.4614(3) 1.3673(3) 0.15725(11) 0.0539(7) Uani 1 1 d . . . . .
C1 C 0.683(3) 1.142(4) 0.5551(9) 0.099(8) Uani 0.882(8) 1 d D U P A 1
H1A H 0.687712 1.019459 0.553636 0.119 Uiso 0.882(8) 1 calc R U P A 1
H1B H 0.778459 1.188266 0.568581 0.119 Uiso 0.882(8) 1 calc R U P A 1
C2 C 0.539(3) 1.207(4) 0.5834(9) 0.093(6) Uani 0.882(8) 1 d D U P A 1
H2A H 0.540118 1.329834 0.586142 0.112 Uiso 0.882(8) 1 calc R U P A 1
H2B H 0.444490 1.172183 0.566102 0.112 Uiso 0.882(8) 1 calc R U P A 1
C3 C 0.554(4) 1.126(4) 0.6347(8) 0.090(6) Uani 0.882(8) 1 d D U P A 1
H3A H 0.523009 1.008594 0.631401 0.109 Uiso 0.882(8) 1 calc R U P A 1
H3B H 0.662094 1.127804 0.644496 0.109 Uiso 0.882(8) 1 calc R U P A 1
N1 N 0.464(3) 1.201(3) 0.6768(8) 0.065(6) Uani 0.882(8) 1 d D U P A 1
H1C H 0.481488 1.143252 0.705625 0.097 Uiso 0.882(8) 1 calc R U P A 1
H1D H 0.493252 1.308438 0.681226 0.097 Uiso 0.882(8) 1 calc R U P A 1
H1E H 0.363867 1.197541 0.669044 0.097 Uiso 0.882(8) 1 calc R U P A 1
Br9 Br 0.6222(4) 1.2417(6) 0.49124(18) 0.0794(14) Uani 0.882(8) 1 d D U P A 1
C1' C 0.704(6) 1.196(6) 0.5458(14) 0.089(9) Uani 0.118(8) 1 d D U P A 2
H1'1 H 0.745191 1.106323 0.524372 0.106 Uiso 0.118(8) 1 calc R U P A 2
H1'2 H 0.791449 1.266207 0.555811 0.106 Uiso 0.118(8) 1 calc R U P A 2
C2' C 0.645(4) 1.113(10) 0.5948(16) 0.088(7) Uani 0.118(8) 1 d D U P A 2
H2'1 H 0.677934 0.995413 0.593089 0.105 Uiso 0.118(8) 1 calc R U P A 2
H2'2 H 0.702094 1.163870 0.622914 0.105 Uiso 0.118(8) 1 calc R U P A 2
C3' C 0.476(4) 1.11(3) 0.6116(15) 0.080(9) Uani 0.118(8) 1 d D U P A 2
H3M H 0.434646 1.214238 0.598141 0.097 Uiso 0.118(8) 1 calc R U P A 2
H3N H 0.431149 1.020537 0.590489 0.097 Uiso 0.118(8) 1 calc R U P A 2
N1' N 0.398(8) 1.089(17) 0.6614(15) 0.057(15) Uani 0.118(8) 1 d D U P A 2
H1'3 H 0.295636 1.093669 0.656683 0.086 Uiso 0.118(8) 1 calc R U P A 2
H1'4 H 0.423271 0.990166 0.675279 0.086 Uiso 0.118(8) 1 calc R U P A 2
H1'5 H 0.426567 1.172703 0.682491 0.086 Uiso 0.118(8) 1 calc R U P A 2
Cl1 Cl 0.591(5) 1.318(6) 0.5069(19) 0.0794(14) Uani 0.118(8) 1 d D U P A 2
C4 C 0.318(3) 1.112(3) -0.0406(7) 0.070(7) Uani 1 1 d D . . . .
H4A H 0.364155 0.999959 -0.038509 0.084 Uiso 1 1 calc R U . . .
H4B H 0.207164 1.098927 -0.037242 0.084 Uiso 1 1 calc R U . . .
C5 C 0.355(2) 1.189(3) -0.0965(6) 0.035(4) Uani 1 1 d . . . . .
H5A H 0.291074 1.134608 -0.122476 0.042 Uiso 1 1 calc R U . . .
H5B H 0.333487 1.309827 -0.097021 0.042 Uiso 1 1 calc R U . . .
C6 C 0.521(2) 1.157(3) -0.1065(6) 0.048(5) Uani 1 1 d D U . . .
H6A H 0.584691 1.220152 -0.082381 0.058 Uiso 1 1 calc R U . . .
H6B H 0.543956 1.037284 -0.102520 0.058 Uiso 1 1 calc R U . . .
N2 N 0.553(2) 1.212(3) -0.1595(6) 0.071(7) Uani 1 1 d D . . . .
H2C H 0.651991 1.193818 -0.166758 0.106 Uiso 1 1 calc R U . . .
H2D H 0.493665 1.152625 -0.181215 0.106 Uiso 1 1 calc R U . . .
H2E H 0.531257 1.321386 -0.162630 0.106 Uiso 1 1 calc R U . . .
Br10 Br 0.3927(5) 1.2444(6) 0.01628(18) 0.1013(15) Uani 1 1 d D . . . .
C7 C 0.818(3) 1.383(3) 0.0564(6) 0.045(5) Uani 0.854(7) 1 d D U P B 3
H7A H 0.850055 1.499996 0.054326 0.054 Uiso 0.854(7) 1 calc R U P B 3
H7B H 0.705306 1.381151 0.056567 0.054 Uiso 0.854(7) 1 calc R U P B 3
C8 C 0.874(2) 1.311(3) 0.1068(7) 0.035(4) Uani 0.854(7) 1 d D U P B 3
H8A H 0.812103 1.354591 0.134798 0.042 Uiso 0.854(7) 1 calc R U P B 3
H8B H 0.864151 1.188316 0.106405 0.042 Uiso 0.854(7) 1 calc R U P B 3
C9 C 1.0414(19) 1.358(3) 0.1149(7) 0.030(4) Uani 0.854(7) 1 d D U P B 3
H9A H 1.103262 1.314377 0.086779 0.036 Uiso 0.854(7) 1 calc R U P B 3
H9B H 1.051262 1.480705 0.115035 0.036 Uiso 0.854(7) 1 calc R U P B 3
N3 N 1.101(2) 1.289(3) 0.1650(6) 0.037(4) Uani 0.854(7) 1 d D U P B 3
H3C H 1.199575 1.317995 0.169085 0.056 Uiso 0.854(7) 1 calc R U P B 3
H3D H 1.044966 1.330056 0.190835 0.056 Uiso 0.854(7) 1 calc R U P B 3
H3E H 1.093102 1.176090 0.164678 0.056 Uiso 0.854(7) 1 calc R U P B 3
Br11 Br 0.8864(4) 1.2697(5) -0.00358(14) 0.0678(11) Uani 0.854(7) 1 d D U P B 3
C7' C 0.840(4) 1.243(9) 0.0682(12) 0.040(8) Uani 0.146(7) 1 d D U P B 4
H7'1 H 0.769662 1.337239 0.063304 0.048 Uiso 0.146(7) 1 calc R U P B 4
H7'2 H 0.785096 1.153153 0.086183 0.048 Uiso 0.146(7) 1 calc R U P B 4
C8' C 0.982(4) 1.298(5) 0.0988(10) 0.032(5) Uani 0.146(7) 1 d D U P B 4
H8'1 H 1.029216 1.196704 0.113059 0.038 Uiso 0.146(7) 1 calc R U P B 4
H8'2 H 1.055313 1.345986 0.074691 0.038 Uiso 0.146(7) 1 calc R U P B 4
C9' C 0.962(9) 1.423(4) 0.1424(13) 0.036(6) Uani 0.146(7) 1 d D U P B 4
H9'1 H 1.025634 1.523957 0.139166 0.043 Uiso 0.146(7) 1 calc R U P B 4
H9'2 H 0.854811 1.453023 0.149280 0.043 Uiso 0.146(7) 1 calc R U P B 4
N3' N 1.025(9) 1.296(6) 0.178(2) 0.037(4) Uani 0.146(7) 1 d D U P B 4
H3'1 H 1.027871 1.338216 0.209709 0.056 Uiso 0.146(7) 1 calc R U P B 4
H3'2 H 0.965654 1.204048 0.177390 0.056 Uiso 0.146(7) 1 calc R U P B 4
H3'3 H 1.120867 1.268500 0.168200 0.056 Uiso 0.146(7) 1 calc R U P B 4
Cl3 Cl 0.905(5) 1.171(5) 0.0104(9) 0.0678(11) Uani 0.146(7) 1 d D U P B 4
C10 C 1.198(4) 0.622(5) -0.0445(8) 0.127(13) Uani 1 1 d D . . . .
H10A H 1.309119 0.637961 -0.045857 0.152 Uiso 1 1 calc R U . . .
H10B H 1.180019 0.502556 -0.037379 0.152 Uiso 1 1 calc R U . . .
C11 C 1.134(3) 0.659(7) -0.0972(10) 0.150(18) Uani 1 1 d D . . . .
H11A H 1.188320 0.757338 -0.110018 0.180 Uiso 1 1 calc R U . . .
H11B H 1.162707 0.564483 -0.119136 0.180 Uiso 1 1 calc R U . . .
C12 C 0.965(3) 0.690(5) -0.1058(9) 0.101(9) Uani 1 1 d D . . . .
H12A H 0.904613 0.599821 -0.090166 0.121 Uiso 1 1 calc R U . . .
H12B H 0.934878 0.796243 -0.090040 0.121 Uiso 1 1 calc R U . . .
N4 N 0.934(2) 0.696(3) -0.1613(7) 0.074(7) Uani 1 1 d D . . . .
H4C H 0.833974 0.714275 -0.166755 0.111 Uiso 1 1 calc R U . . .
H4D H 0.989347 0.779051 -0.175428 0.111 Uiso 1 1 calc R U . . .
H4E H 0.961374 0.597505 -0.175545 0.111 Uiso 1 1 calc R U . . .
Br12 Br 1.1220(4) 0.7470(6) 0.01237(14) 0.0880(13) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Br5 2.706(3) . ?
Sb1 Br3 2.712(3) . ?
Sb1 Br4 2.783(4) . ?
Sb1 Br1 2.794(5) . ?
Sb1 Br6 2.881(4) . ?
Sb1 Br2 2.890(4) . ?
Ag1 Br7 2.579(5) . ?
Ag1 Br8 2.603(5) . ?
Ag1 Br2 2.972(4) 1_455 ?
Ag1 Br6 2.989(4) . ?
C1 C2 1.53(2) . ?
C1 Br9 1.91(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.48(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.46(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1E 0.8900 . ?
C1' C2' 1.52(3) . ?
C1' Cl1 1.70(3) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C2' C3' 1.52(3) . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3' N1' 1.47(3) . ?
C3' H3M 0.9700 . ?
C3' H3N 0.9700 . ?
N1' H1'3 0.8900 . ?
N1' H1'4 0.8900 . ?
N1' H1'5 0.8900 . ?
C4 C5 1.60(3) . ?
C4 Br10 1.92(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.48(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.469(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
C7 C8 1.51(2) . ?
C7 Br11 1.890(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.505(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.50(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
C7' C8' 1.52(3) . ?
C7' Cl3 1.70(3) . ?
C7' H7'1 0.9700 . ?
C7' H7'2 0.9700 . ?
C8' C9' 1.52(3) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' N3' 1.47(3) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
N3' H3'1 0.8900 . ?
N3' H3'2 0.8900 . ?
N3' H3'3 0.8900 . ?
C10 C11 1.50(2) . ?
C10 Br12 1.89(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N4 1.47(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 H4E 0.8900 . ?

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
Br5 Sb1 Br3 88.42(7) . . ?
Br5 Sb1 Br4 92.24(12) . . ?
Br3 Sb1 Br4 91.04(13) . . ?
Br5 Sb1 Br1 91.86(12) . . ?
Br3 Sb1 Br1 92.44(12) . . ?
Br4 Sb1 Br1 174.69(8) . . ?
Br5 Sb1 Br6 86.11(12) . . ?
Br3 Sb1 Br6 174.16(12) . . ?
Br4 Sb1 Br6 87.13(12) . . ?
Br1 Sb1 Br6 89.79(12) . . ?
Br5 Sb1 Br2 176.07(13) . . ?
Br3 Sb1 Br2 87.89(12) . . ?
Br4 Sb1 Br2 89.19(12) . . ?
Br1 Sb1 Br2 86.93(11) . . ?
Br6 Sb1 Br2 97.63(7) . . ?
Br7 Ag1 Br8 163.47(10) . . ?
Br7 Ag1 Br2 93.75(15) . 1_455 ?
Br8 Ag1 Br2 97.14(15) . 1_455 ?
Br7 Ag1 Br6 96.72(16) . . ?
Br8 Ag1 Br6 94.52(15) . . ?
Br2 Ag1 Br6 95.83(8) 1_455 . ?
Sb1 Br2 Ag1 164.94(17) . 1_655 ?
Sb1 Br6 Ag1 165.02(17) . . ?
C2 C1 Br9 93.4(15) . . ?
C2 C1 H1A 113.0 . . ?
Br9 C1 H1A 113.0 . . ?
C2 C1 H1B 113.0 . . ?
Br9 C1 H1B 113.0 . . ?
H1A C1 H1B 110.4 . . ?
C3 C2 C1 103(2) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 C2 117(2) . . ?
N1 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
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' Cl1 123(4) . . ?
C2' C1' H1'1 106.5 . . ?
Cl1 C1' H1'1 106.6 . . ?
C2' C1' H1'2 106.5 . . ?
Cl1 C1' H1'2 106.6 . . ?
H1'1 C1' H1'2 106.5 . . ?
C3' C2' C1' 125(6) . . ?
C3' C2' H2'1 106.1 . . ?
C1' C2' H2'1 106.1 . . ?
C3' C2' H2'2 106.1 . . ?
C1' C2' H2'2 106.1 . . ?
H2'1 C2' H2'2 106.3 . . ?
N1' C3' C2' 134(5) . . ?
N1' C3' H3M 103.6 . . ?
C2' C3' H3M 103.6 . . ?
N1' C3' H3N 103.6 . . ?
C2' C3' H3N 103.6 . . ?
H3M C3' H3N 105.3 . . ?
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 115.1(15) . . ?
C5 C4 H4A 108.5 . . ?
Br10 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
Br10 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C4 106.5(17) . . ?
C6 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N2 C6 C5 107.2(16) . . ?
N2 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
N2 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
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 . . ?
C8 C7 Br11 115.8(15) . . ?
C8 C7 H7A 108.3 . . ?
Br11 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
Br11 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C7 109.7(17) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C8 110.8(16) . . ?
N3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
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 . . ?
C8' C7' Cl3 107(2) . . ?
C8' C7' H7'1 110.4 . . ?
Cl3 C7' H7'1 110.4 . . ?
C8' C7' H7'2 110.4 . . ?
Cl3 C7' H7'2 110.4 . . ?
H7'1 C7' H7'2 108.6 . . ?
C9' C8' C7' 119(4) . . ?
C9' C8' H8'1 107.6 . . ?
C7' C8' H8'1 107.6 . . ?
C9' C8' H8'2 107.6 . . ?
C7' C8' H8'2 107.6 . . ?
H8'1 C8' H8'2 107.0 . . ?
N3' C9' C8' 89(3) . . ?
N3' C9' H9'1 113.8 . . ?
C8' C9' H9'1 113.9 . . ?
N3' C9' H9'2 113.9 . . ?
C8' C9' H9'2 113.9 . . ?
H9'1 C9' H9'2 111.1 . . ?
C9' N3' H3'1 109.5 . . ?
C9' N3' H3'2 109.5 . . ?
H3'1 N3' H3'2 109.5 . . ?
C9' N3' H3'3 109.5 . . ?
H3'1 N3' H3'3 109.5 . . ?
H3'2 N3' H3'3 109.5 . . ?
C11 C10 Br12 119(2) . . ?
C11 C10 H10A 107.6 . . ?
Br12 C10 H10A 107.6 . . ?
C11 C10 H10B 107.7 . . ?
Br12 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C12 C11 C10 122(3) . . ?
C12 C11 H11A 106.9 . . ?
C10 C11 H11A 106.9 . . ?
C12 C11 H11B 106.9 . . ?
C10 C11 H11B 106.9 . . ?
H11A C11 H11B 106.7 . . ?
N4 C12 C11 109(2) . . ?
N4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
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 . . ?

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 174(2) . . . . ?
C1 C2 C3 N1 161(3) . . . . ?
Cl1 C1' C2' C3' 8(13) . . . . ?
C1' C2' C3' N1' -156(17) . . . . ?
Br10 C4 C5 C6 76(2) . . . . ?
C4 C5 C6 N2 174.5(19) . . . . ?
Br11 C7 C8 C9 75(2) . . . . ?
C7 C8 C9 N3 179.9(18) . . . . ?
Cl3 C7' C8' C9' 158(4) . . . . ?
C7' C8' C9' N3' 120(5) . . . . ?
Br12 C10 C11 C12 -41(6) . . . . ?
C10 C11 C12 N4 -171(4) . . . . ?

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
C2^a H2A^a Br8 0.97 3.10 3.93(3) 144.3 2_585 yes
C3^a H3A^a Br8 0.97 3.09 4.02(3) 161.5 2_575 yes
C3^a H3B^a Br6 0.97 3.01 3.56(3) 117.7 2_575 yes
N1^a H1C^a Br2 0.89 3.09 3.72(2) 128.6 2_475 yes
N1^a H1C^a Br6 0.89 2.99 3.64(2) 131.4 2_575 yes
N1^a H1D^a Br5 0.89 3.10 3.68(3) 124.6 2_575 yes
N1^a H1D^a Br8 0.89 2.65 3.44(2) 149.3 2_585 yes
N1^a H1E^a Br1 0.89 2.59 3.48(3) 174.8 2_475 yes
C4 H4A Br9^a 0.97 3.03 3.92(3) 152.5 2_574 yes
C4 H4B Cl3^d 0.97 2.94 3.84(5) 153.6 1_455 yes
C5 H5A Br4 0.97 3.06 3.750(19) 129.0 2_474 yes
N2 H2C Br4 0.89 2.60 3.41(2) 152.1 2_574 yes
N2 H2D Br2 0.89 3.01 3.88(2) 165.4 2_474 yes
N2 H2E Br7 0.89 2.54 3.39(3) 159.4 2_584 yes
C8^c H8A^c Br8 0.97 3.09 3.827(19) 134.3 . yes
C9^c H9B^c Br1 0.97 2.99 3.92(2) 162.4 1_565 yes
N3^c H3C^c Br8 0.89 2.31 3.18(2) 164.5 1_655 yes
N3^c H3E^c Br1 0.89 2.68 3.57(2) 172.3 . yes
C9'^d H9'1^d Br1 0.97 2.54 3.43(4) 151.8 1_565 yes
C9'^d H9'2^d Br5 0.97 2.61 3.18(4) 117.5 1_565 yes
N3'^d H3'1^d Br3 0.89 2.95 3.67(6) 138.5 1_565 yes
N3'^d H3'1^d Br5 0.89 2.90 3.42(6) 118.5 1_565 yes
N3'^d H3'2^d Br1 0.89 3.09 3.69(5) 126.1 . yes
N3'^d H3'2^d Br6 0.89 2.71 3.41(7) 136.3 . yes
N3'^d H3'3^d Br8 0.89 3.05 3.84(8) 148.9 1_655 yes
C10 H10A Br9^a 0.97 3.02 3.93(4) 156.3 2_674 yes
C10 H10B Br10 0.97 3.07 3.77(3) 129.3 1_645 yes
N4 H4C Br6 0.89 3.07 3.55(2) 115.9 2_574 yes
N4 H4C Br7 0.89 2.61 3.41(2) 149.4 2_574 yes
N4 H4D Br2 0.89 2.92 3.76(2) 156.5 2_574 yes
N4 H4D Br4 0.89 3.19 3.72(3) 120.8 2_574 yes
N4 H4E Br3 0.89 2.95 3.70(2) 142.8 2_564 yes
N4 H4E Br5 0.89 2.99 3.58(2) 125.4 2_564 yes

_refine_diff_density_max         0.974
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.178



# start Validation Reply Form
_vrf_PLAT342_CPS_RT              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0325 Ang.  
RESPONSE: Due to disorder in Alkyl chain, the accuracies in C-C bonds are
low
;
_vrf_PLAT936_CPS_RT              
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      500.0 Report
RESPONSE: DAMP command was used to converge the refinement as the crystal
lattice is having pseudo higher symmetry. The data has been solved
in non centero-symmetric space gruoup Pc.
;
# end Validation Reply Form

