# Supplementary Information (SI) for CrystEngComm.
# 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_is358_a
_database_code_depnum_ccdc_archive 'CCDC 2379725'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H14 Br2 N2, Ag Bi Br6'
_chemical_formula_sum            'C13 H14 Ag Bi Br8 N2'
_chemical_formula_weight         1154.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   7.4426(2)
_cell_length_b                   16.8474(4)
_cell_length_c                   19.2123(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2409.00(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.482
_shelx_estimated_absorpt_T_min   0.100
_exptl_absorpt_coefficient_mu    21.379
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.3848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.183
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.587
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6691
_reflns_number_total             7383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.055
_refine_diff_density_min         -2.060
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 
;
 Flack x determined using 2642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br3 Br 0.87584(13) 0.16473(5) 0.45129(5) 0.0311(2) Uani 1 1 d . . . . .
C3 C 0.8733(11) 0.2523(5) 0.5790(5) 0.0249(19) Uani 1 1 d . . . . .
H3 H 0.882157 0.202524 0.601905 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4952(8) 0.6046(4) 0.3946(3) 0.0125(13) Uani 1 1 d . . . . .
C2 C 0.8756(10) 0.2574(5) 0.5067(5) 0.0186(16) Uani 1 1 d . . . . .
Bi1 Bi 0.95728(4) 0.90986(2) 0.27473(2) 0.01307(6) Uani 1 1 d . . . . .
C1 C 0.8751(11) 0.3290(5) 0.4738(4) 0.0200(17) Uani 1 1 d . . . . .
H1 H 0.884215 0.331727 0.424519 0.024 Uiso 1 1 calc R U . . .
N1 N 0.8613(9) 0.3967(4) 0.5123(3) 0.0141(13) Uani 1 1 d . . . . .
Ag1 Ag 0.47302(9) 0.87058(4) 0.31199(4) 0.02954(16) Uani 1 1 d . . . . .
Br4 Br 0.06343(12) 0.68788(5) 0.50168(5) 0.02288(18) Uani 1 1 d . . . . .
C4 C 0.8579(12) 0.3218(5) 0.6161(4) 0.0247(19) Uani 1 1 d . . . . .
H4 H 0.852931 0.320249 0.665497 0.030 Uiso 1 1 calc R U . . .
Br5 Br 0.18041(11) 0.87727(5) 0.39748(4) 0.01695(16) Uani 1 1 d . . . . .
C5 C 0.8495(10) 0.3939(5) 0.5819(4) 0.0170(16) Uani 1 1 d . . . . .
H5 H 0.835392 0.441575 0.607797 0.020 Uiso 1 1 calc R U . . .
Br7 Br 0.73793(10) 0.76359(5) 0.30003(4) 0.01911(17) Uani 1 1 d . . . . .
C7 C 0.6680(11) 0.4938(5) 0.4500(4) 0.0173(16) Uani 1 1 d . . . . .
H7A H 0.628587 0.453172 0.416018 0.021 Uiso 1 1 calc R U . . .
H7B H 0.581507 0.494480 0.489142 0.021 Uiso 1 1 calc R U . . .
Br6 Br 0.25087(12) 0.83451(6) 0.20379(4) 0.0276(2) Uani 1 1 d . . . . .
C6 C 0.8562(10) 0.4743(5) 0.4766(4) 0.0167(16) Uani 1 1 d . . . . .
H6A H 0.941097 0.473572 0.436984 0.020 Uiso 1 1 calc R U . . .
H6B H 0.895499 0.516275 0.509321 0.020 Uiso 1 1 calc R U . . .
Br8 Br 0.68900(12) 0.99200(5) 0.35430(5) 0.0281(2) Uani 1 1 d . . . . .
C8 C 0.6756(10) 0.5747(5) 0.4156(4) 0.0162(16) Uani 1 1 d . . . . .
H8A H 0.730901 0.613100 0.448180 0.019 Uiso 1 1 calc R U . . .
H8B H 0.753179 0.571550 0.373802 0.019 Uiso 1 1 calc R U . . .
Br9 Br 0.77641(11) 0.93334(5) 0.14997(4) 0.02009(17) Uani 1 1 d . . . . .
C9 C 0.3803(10) 0.6277(4) 0.4461(4) 0.0141(15) Uani 1 1 d . . . . .
H9 H 0.413447 0.622295 0.493636 0.017 Uiso 1 1 calc R U . . .
Br10 Br 1.12334(11) 1.05393(5) 0.26353(4) 0.02369(19) Uani 1 1 d . . . . .
C10 C 0.2169(10) 0.6586(4) 0.4285(4) 0.0154(15) Uani 1 1 d . . . . .
C11 C 0.1685(11) 0.6665(5) 0.3591(4) 0.0193(17) Uani 1 1 d . . . . .
H11 H 0.055671 0.688786 0.346833 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2852(11) 0.6418(5) 0.3088(4) 0.0201(17) Uani 1 1 d . . . . .
H12 H 0.253497 0.646485 0.261081 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4480(11) 0.6101(5) 0.3272(4) 0.0174(16) Uani 1 1 d . . . . .
H13 H 0.528110 0.592007 0.292098 0.021 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
Br3 C2 1.890(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.391(12) . ?
C3 C4 1.376(12) . ?
N2 C8 1.489(9) . ?
N2 C9 1.364(9) . ?
N2 C13 1.346(9) . ?
C2 C1 1.362(12) . ?
Bi1 Br5 2.9360(8) 1_655 ?
Bi1 Br7 2.9956(8) . ?
Bi1 Br6 2.8711(9) 1_655 ?
Bi1 Br8 2.8704(9) . ?
Bi1 Br9 2.7774(8) . ?
Bi1 Br10 2.7323(8) . ?
C1 H1 0.9500 . ?
C1 N1 1.364(10) . ?
N1 C5 1.341(9) . ?
N1 C6 1.476(10) . ?
Ag1 Br5 2.7300(11) . ?
Ag1 Br7 2.6813(11) . ?
Ag1 Br6 2.7248(11) . ?
Ag1 Br8 2.7257(11) . ?
Br4 C10 1.878(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(11) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.527(10) . ?
C7 C8 1.517(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.366(10) . ?
C10 C11 1.386(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(11) . ?
C13 H13 0.9500 . ?

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 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C4 C3 C2 117.8(8) . . ?
C9 N2 C8 117.8(6) . . ?
C13 N2 C8 121.2(6) . . ?
C13 N2 C9 121.0(7) . . ?
C3 C2 Br3 120.8(7) . . ?
C1 C2 Br3 118.0(7) . . ?
C1 C2 C3 121.2(8) . . ?
Br5 Bi1 Br7 91.38(2) 1_655 . ?
Br6 Bi1 Br5 82.42(2) 1_655 1_655 ?
Br6 Bi1 Br7 97.36(3) 1_655 . ?
Br8 Bi1 Br5 93.20(3) . 1_655 ?
Br8 Bi1 Br7 86.05(2) . . ?
Br8 Bi1 Br6 174.49(3) . 1_655 ?
Br9 Bi1 Br5 173.69(3) . 1_655 ?
Br9 Bi1 Br7 89.60(2) . . ?
Br9 Bi1 Br6 91.27(3) . 1_655 ?
Br9 Bi1 Br8 93.08(3) . . ?
Br10 Bi1 Br5 88.48(2) . 1_655 ?
Br10 Bi1 Br7 171.91(3) . . ?
Br10 Bi1 Br6 90.64(3) . 1_655 ?
Br10 Bi1 Br8 85.89(3) . . ?
Br10 Bi1 Br9 91.42(3) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 N1 119.3(8) . . ?
N1 C1 H1 120.4 . . ?
C1 N1 C6 119.3(6) . . ?
C5 N1 C1 121.1(7) . . ?
C5 N1 C6 119.5(7) . . ?
Br7 Ag1 Br5 131.75(4) . . ?
Br7 Ag1 Br6 103.35(3) . . ?
Br7 Ag1 Br8 95.53(3) . . ?
Br6 Ag1 Br5 89.09(3) . . ?
Br6 Ag1 Br8 138.83(4) . . ?
Br8 Ag1 Br5 105.07(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
Ag1 Br5 Bi1 88.61(3) . 1_455 ?
N1 C5 C4 120.1(7) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
Ag1 Br7 Bi1 82.05(3) . . ?
H7A C7 H7B 108.5 . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C8 C7 C6 107.8(7) . . ?
Ag1 Br6 Bi1 90.06(3) . 1_455 ?
N1 C6 C7 111.7(6) . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
Ag1 Br8 Bi1 83.66(3) . . ?
N2 C8 C7 112.8(6) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 H9 120.4 . . ?
N2 C9 C10 119.1(7) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 Br4 117.1(6) . . ?
C9 C10 C11 120.4(7) . . ?
C11 C10 Br4 122.5(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(8) . . ?
C13 C12 H12 120.0 . . ?
N2 C13 C12 120.4(8) . . ?
N2 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?

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
Br3 C2 C1 N1 175.1(6) . . . . ?
C3 C2 C1 N1 -3.9(12) . . . . ?
C3 C4 C5 N1 -1.8(13) . . . . ?
N2 C9 C10 Br4 179.1(5) . . . . ?
N2 C9 C10 C11 -0.1(11) . . . . ?
C2 C3 C4 C5 -1.5(13) . . . . ?
C2 C1 N1 C5 0.5(11) . . . . ?
C2 C1 N1 C6 -178.5(7) . . . . ?
C1 N1 C5 C4 2.4(12) . . . . ?
C1 N1 C6 C7 81.9(9) . . . . ?
Br4 C10 C11 C12 -178.1(6) . . . . ?
C4 C3 C2 Br3 -174.6(6) . . . . ?
C4 C3 C2 C1 4.4(13) . . . . ?
C5 N1 C6 C7 -97.1(9) . . . . ?
C6 N1 C5 C4 -178.6(7) . . . . ?
C6 C7 C8 N2 -173.3(6) . . . . ?
C8 N2 C9 C10 177.1(7) . . . . ?
C8 N2 C13 C12 -176.4(7) . . . . ?
C8 C7 C6 N1 178.9(6) . . . . ?
C9 N2 C8 C7 71.1(9) . . . . ?
C9 N2 C13 C12 2.2(11) . . . . ?
C9 C10 C11 C12 1.0(12) . . . . ?
C10 C11 C12 C13 -0.4(12) . . . . ?
C11 C12 C13 N2 -1.2(12) . . . . ?
C13 N2 C8 C7 -110.2(8) . . . . ?
C13 N2 C9 C10 -1.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is434_a
_database_code_depnum_ccdc_archive 'CCDC 2379726'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Bi Br6, C10 H16 N4'
_chemical_formula_sum            'C10 H16 Ag Bi Br6 N4'
_chemical_formula_weight         988.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   7.9539(3)
_cell_length_b                   11.8928(4)
_cell_length_c                   12.5004(4)
_cell_angle_alpha                96.3480(10)
_cell_angle_beta                 105.4260(10)
_cell_angle_gamma                108.2370(10)
_cell_volume                     1058.08(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    20.559
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.5812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.103
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.565
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5252
_reflns_number_total             6428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), N4(H4), C1(H1), C9(H9), C3(H3), N1(H1A), C10(H10), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi2 Bi 0.500000 1.000000 0.500000 0.01290(6) Uani 1 2 d S . P . .
Bi1 Bi 1.000000 1.500000 1.000000 0.01282(6) Uani 1 2 d S . P . .
Ag1 Ag 0.66392(7) 1.24068(5) 0.76189(4) 0.03737(12) Uani 1 1 d . . . . .
Br6 Br 0.53295(7) 0.87396(4) 0.67914(4) 0.01870(10) Uani 1 1 d . . . . .
Br4 Br 0.32625(7) 1.13376(5) 0.60939(5) 0.02203(11) Uani 1 1 d . . . . .
Br3 Br 0.87024(7) 1.23930(4) 0.96677(5) 0.02219(11) Uani 1 1 d . . . . .
Br2 Br 0.68026(7) 1.47771(5) 0.81699(4) 0.02220(11) Uani 1 1 d . . . . .
Br5 Br 0.85459(6) 1.18704(4) 0.61861(4) 0.01790(10) Uani 1 1 d . . . . .
Br1 Br 1.21107(6) 1.49145(4) 0.84990(4) 0.01759(10) Uani 1 1 d . . . . .
N2 N 0.1206(5) 0.4114(4) 0.4330(3) 0.0164(8) Uani 1 1 d . . . . .
N3 N -0.1962(5) -0.0921(3) 0.0989(3) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.3532(7) 0.5315(5) 0.5823(5) 0.0238(11) Uani 1 1 d . . . . .
H2 H 0.449797 0.562048 0.653379 0.029 Uiso 1 1 calc R U . . .
N4 N -0.3871(6) -0.2747(4) 0.0330(4) 0.0224(9) Uani 1 1 d . . . . .
H4 H -0.444141 -0.352557 0.027648 0.027 Uiso 1 1 calc R U . . .
C1 C 0.1536(7) 0.5240(4) 0.4169(4) 0.0173(10) Uani 1 1 d . . . . .
H1 H 0.087740 0.547514 0.353395 0.021 Uiso 1 1 calc R U . . .
C9 C -0.4346(7) -0.2106(5) -0.0471(5) 0.0252(12) Uani 1 1 d . . . . .
H9 H -0.532246 -0.241110 -0.117759 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2450(7) 0.4150(5) 0.5359(4) 0.0225(11) Uani 1 1 d . . . . .
H3 H 0.252581 0.347269 0.567997 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0277(7) 0.3027(4) 0.3556(4) 0.0193(10) Uani 1 1 d . . . . .
H4A H -0.107753 0.327621 0.294867 0.023 Uiso 1 1 calc R U . . .
H4B H -0.106573 0.259074 0.398087 0.023 Uiso 1 1 calc R U . . .
C5 C 0.0489(7) 0.2174(4) 0.3017(4) 0.0186(10) Uani 1 1 d . . . . .
H5A H 0.122209 0.258796 0.255454 0.022 Uiso 1 1 calc R U . . .
H5B H 0.133029 0.194381 0.361907 0.022 Uiso 1 1 calc R U . . .
C6 C -0.1100(6) 0.1046(4) 0.2273(4) 0.0174(10) Uani 1 1 d . . . . .
H6A H -0.184124 0.064683 0.273800 0.021 Uiso 1 1 calc R U . . .
H6B H -0.193025 0.128300 0.167149 0.021 Uiso 1 1 calc R U . . .
C7 C -0.0415(7) 0.0155(4) 0.1726(5) 0.0235(11) Uani 1 1 d . . . . .
H7A H 0.034778 0.055736 0.127215 0.028 Uiso 1 1 calc R U . . .
H7B H 0.039233 -0.009778 0.232589 0.028 Uiso 1 1 calc R U . . .
N1 N 0.2956(6) 0.5978(4) 0.5059(4) 0.0192(9) Uani 1 1 d . . . . .
H1A H 0.345061 0.676905 0.514561 0.023 Uiso 1 1 calc R U . . .
C10 C -0.3146(7) -0.0951(5) -0.0056(4) 0.0212(11) Uani 1 1 d . . . . .
H10 H -0.312161 -0.028456 -0.041423 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2427(7) -0.2020(4) 0.1195(5) 0.0221(11) Uani 1 1 d . . . . .
H8 H -0.182624 -0.225095 0.185224 0.027 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
Bi2 Br6 2.8294(5) 2_676 ?
Bi2 Br6 2.8295(5) . ?
Bi2 Br4 2.8654(5) 2_676 ?
Bi2 Br4 2.8654(5) . ?
Bi2 Br5 2.8671(5) . ?
Bi2 Br5 2.8672(5) 2_676 ?
Bi1 Br3 2.8869(5) 2_787 ?
Bi1 Br3 2.8870(5) . ?
Bi1 Br2 2.8497(5) 2_787 ?
Bi1 Br2 2.8497(5) . ?
Bi1 Br1 2.8442(5) . ?
Bi1 Br1 2.8442(5) 2_787 ?
Ag1 Br4 2.6584(7) . ?
Ag1 Br3 2.6538(7) . ?
Ag1 Br2 2.7806(7) . ?
Ag1 Br5 2.7771(7) . ?
N2 C1 1.331(6) . ?
N2 C3 1.385(6) . ?
N2 C4 1.470(6) . ?
N3 C7 1.466(6) . ?
N3 C10 1.381(6) . ?
N3 C8 1.317(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.344(7) . ?
C2 N1 1.380(6) . ?
N4 H4 0.8800 . ?
N4 C9 1.370(6) . ?
N4 C8 1.322(7) . ?
C1 H1 0.9500 . ?
C1 N1 1.334(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(7) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 H1A 0.8800 . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?

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
Br6 Bi2 Br6 180.00(2) 2_676 . ?
Br6 Bi2 Br4 90.687(14) 2_676 . ?
Br6 Bi2 Br4 89.313(14) . . ?
Br6 Bi2 Br4 89.313(14) 2_676 2_676 ?
Br6 Bi2 Br4 90.687(14) . 2_676 ?
Br6 Bi2 Br5 91.574(14) . . ?
Br6 Bi2 Br5 88.427(14) 2_676 . ?
Br6 Bi2 Br5 91.573(14) 2_676 2_676 ?
Br6 Bi2 Br5 88.427(14) . 2_676 ?
Br4 Bi2 Br4 180.0 . 2_676 ?
Br4 Bi2 Br5 91.036(15) . 2_676 ?
Br4 Bi2 Br5 91.035(15) 2_676 . ?
Br4 Bi2 Br5 88.965(15) . . ?
Br4 Bi2 Br5 88.965(15) 2_676 2_676 ?
Br5 Bi2 Br5 180.0 . 2_676 ?
Br3 Bi1 Br3 180.0 2_787 . ?
Br2 Bi1 Br3 90.963(15) 2_787 . ?
Br2 Bi1 Br3 89.036(15) 2_787 2_787 ?
Br2 Bi1 Br3 89.037(15) . . ?
Br2 Bi1 Br3 90.964(15) . 2_787 ?
Br2 Bi1 Br2 179.999(18) . 2_787 ?
Br1 Bi1 Br3 90.135(14) 2_787 2_787 ?
Br1 Bi1 Br3 89.864(14) 2_787 . ?
Br1 Bi1 Br3 89.865(14) . 2_787 ?
Br1 Bi1 Br3 90.136(14) . . ?
Br1 Bi1 Br2 91.557(15) . . ?
Br1 Bi1 Br2 88.444(15) . 2_787 ?
Br1 Bi1 Br2 91.556(15) 2_787 2_787 ?
Br1 Bi1 Br2 88.443(15) 2_787 . ?
Br1 Bi1 Br1 180.0 2_787 . ?
Br4 Ag1 Br2 102.31(2) . . ?
Br4 Ag1 Br5 95.26(2) . . ?
Br3 Ag1 Br4 142.69(3) . . ?
Br3 Ag1 Br2 95.46(2) . . ?
Br3 Ag1 Br5 104.35(2) . . ?
Br5 Ag1 Br2 119.10(2) . . ?
Ag1 Br4 Bi2 84.931(18) . . ?
Ag1 Br3 Bi1 85.195(17) . . ?
Ag1 Br2 Bi1 83.629(17) . . ?
Ag1 Br5 Bi2 82.780(16) . . ?
C1 N2 C3 108.5(4) . . ?
C1 N2 C4 125.1(4) . . ?
C3 N2 C4 126.3(4) . . ?
C10 N3 C7 125.3(4) . . ?
C8 N3 C7 126.0(4) . . ?
C8 N3 C10 108.7(4) . . ?
C3 C2 H2 126.9 . . ?
C3 C2 N1 106.1(4) . . ?
N1 C2 H2 126.9 . . ?
C9 N4 H4 125.2 . . ?
C8 N4 H4 125.2 . . ?
C8 N4 C9 109.7(4) . . ?
N2 C1 H1 126.1 . . ?
N2 C1 N1 107.7(4) . . ?
N1 C1 H1 126.1 . . ?
N4 C9 H9 126.9 . . ?
C10 C9 N4 106.2(5) . . ?
C10 C9 H9 126.9 . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
N2 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
N2 C4 C5 112.6(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 110.1(4) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.4(4) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N3 C7 C6 112.0(4) . . ?
N3 C7 H7A 109.2 . . ?
N3 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C2 N1 H1A 125.1 . . ?
C1 N1 C2 109.8(4) . . ?
C1 N1 H1A 125.1 . . ?
N3 C10 H10 126.4 . . ?
C9 C10 N3 107.1(4) . . ?
C9 C10 H10 126.4 . . ?
N3 C8 N4 108.3(4) . . ?
N3 C8 H8 125.8 . . ?
N4 C8 H8 125.8 . . ?

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
N2 C1 N1 C2 -1.2(5) . . . . ?
N2 C4 C5 C6 177.4(4) . . . . ?
N4 C9 C10 N3 0.3(6) . . . . ?
C1 N2 C3 C2 0.4(6) . . . . ?
C1 N2 C4 C5 114.5(5) . . . . ?
C9 N4 C8 N3 0.9(6) . . . . ?
C3 N2 C1 N1 0.5(5) . . . . ?
C3 N2 C4 C5 -67.7(6) . . . . ?
C3 C2 N1 C1 1.4(6) . . . . ?
C4 N2 C1 N1 178.7(4) . . . . ?
C4 N2 C3 C2 -177.7(4) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 N3 -178.8(4) . . . . ?
C7 N3 C10 C9 178.7(4) . . . . ?
C7 N3 C8 N4 -179.1(4) . . . . ?
N1 C2 C3 N2 -1.1(6) . . . . ?
C10 N3 C7 C6 72.3(6) . . . . ?
C10 N3 C8 N4 -0.6(6) . . . . ?
C8 N3 C7 C6 -109.4(5) . . . . ?
C8 N3 C10 C9 0.2(6) . . . . ?
C8 N4 C9 C10 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is435
_database_code_depnum_ccdc_archive 'CCDC 2379727'
loop_
_audit_author_name
_audit_author_address
'Nikita Korobeynikov'
;Nikolaev Institute of Inorganic Chemistry of SB RAS (NIIC SB RAS)
Russia
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2024-11-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag2 Br16 Sb3, Br, 3(C10 H16 N4)'
_chemical_formula_sum            'C30 H48 Ag2 Br17 N12 Sb3'
_chemical_formula_weight         2516.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2373(7)
_cell_length_b                   8.0757(2)
_cell_length_c                   35.0456(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.8660(10)
_cell_angle_gamma                90
_cell_volume                     6082.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.460
_shelx_estimated_absorpt_T_min   0.152
_exptl_absorpt_coefficient_mu    13.151
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1598 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.4761.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            47176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      150.00
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5878
_reflns_number_total             7025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0078P)²+28.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C5(H5A,H5B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,H10B),
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N17(H17), N2(H2), N16(H16), C1(H1), C13(H13), C6(H6), C7(H7), C8(H8),
 C15(H15), C3(H3), C2(H2A), C14(H14)
;
_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
Sb2 Sb 0.62460(2) 0.52509(3) 0.57366(2) 0.01528(6) Uani 1 1 d . . . . .
Sb1 Sb 0.500000 0.61817(4) 0.750000 0.01494(8) Uani 1 2 d S T P . .
Ag1 Ag 0.56197(2) 0.48108(5) 0.66451(2) 0.03497(10) Uani 1 1 d . . . . .
Br4 Br 0.55824(2) 0.74250(5) 0.61368(2) 0.02205(9) Uani 1 1 d . . . . .
Br1 Br 0.53711(2) 0.84806(5) 0.80404(2) 0.02203(10) Uani 1 1 d . . . . .
Br3 Br 0.46399(2) 0.34176(5) 0.68918(2) 0.02378(10) Uani 1 1 d . . . . .
Br6 Br 0.72061(2) 0.55322(5) 0.63533(2) 0.02319(10) Uani 1 1 d . . . . .
Br5 Br 0.58519(2) 0.25404(5) 0.61488(2) 0.02434(10) Uani 1 1 d . . . . .
Br8 Br 0.69338(2) 0.31564(6) 0.54111(2) 0.02581(10) Uani 1 1 d . . . . .
Br2 Br 0.61935(2) 0.60183(6) 0.73579(2) 0.02627(10) Uani 1 1 d . . . . .
Br7 Br 0.66730(2) 0.78337(6) 0.53956(2) 0.03533(12) Uani 1 1 d . . . . .
Br9 Br 0.500000 0.500000 0.500000 0.0488(2) Uani 1 2 d S . P . .
N1 N 0.90615(16) 0.4759(4) 0.55239(10) 0.0188(7) Uani 1 1 d . . . . .
N5 N 0.67237(17) 1.0153(4) 0.71692(10) 0.0208(8) Uani 1 1 d . . . . .
N3 N 0.84420(16) 1.0780(4) 0.60251(10) 0.0200(8) Uani 1 1 d . . . . .
N17 N 0.60028(19) 1.1177(5) 0.74019(13) 0.0372(10) Uani 1 1 d . . . . .
H17 H 0.563486 1.152810 0.741678 0.045 Uiso 1 1 calc R U . . .
N2 N 0.8309(2) 0.5308(5) 0.57898(13) 0.0387(11) Uani 1 1 d . . . . .
H2 H 0.793379 0.538249 0.582837 0.046 Uiso 1 1 calc R U . . .
N16 N 0.91687(19) 1.0264(5) 0.57343(12) 0.0337(10) Uani 1 1 d . . . . .
H16 H 0.953361 1.022709 0.568017 0.040 Uiso 1 1 calc R U . . .
C11 C 0.74198(19) 1.0784(5) 0.67440(12) 0.0200(9) Uani 1 1 d . . . . .
H11A H 0.713325 1.166212 0.660825 0.024 Uiso 1 1 calc R U . . .
H11B H 0.772068 1.129457 0.697153 0.024 Uiso 1 1 calc R U . . .
C1 C 0.8447(2) 0.4645(6) 0.54794(14) 0.0268(10) Uani 1 1 d . . . . .
H1 H 0.815811 0.416465 0.525974 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9873(2) 0.5308(5) 0.51701(13) 0.0235(10) Uani 1 1 d . . . . .
H5A H 1.021771 0.540474 0.541229 0.028 Uiso 1 1 calc R U . . .
H5B H 0.968572 0.641784 0.510585 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9392(2) 0.4129(5) 0.52414(13) 0.0232(9) Uani 1 1 d . . . . .
H4A H 0.908582 0.389941 0.498727 0.028 Uiso 1 1 calc R U . . .
H4B H 0.959669 0.307046 0.534170 0.028 Uiso 1 1 calc R U . . .
C13 C 0.6128(2) 1.0528(6) 0.70858(15) 0.0345(12) Uani 1 1 d . . . . .
H13 H 0.583603 1.035873 0.683843 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9050(2) 1.1007(6) 0.60446(13) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.934106 1.159387 0.624465 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8627(2) 0.9557(6) 0.55098(13) 0.0287(11) Uani 1 1 d . . . . .
H7 H 0.857886 0.895823 0.527048 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8115(2) 1.1416(5) 0.63069(14) 0.0251(10) Uani 1 1 d . . . . .
H9A H 0.781699 1.228162 0.617675 0.030 Uiso 1 1 calc R U . . .
H9B H 0.841958 1.193722 0.653095 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7768(2) 1.0085(5) 0.64625(14) 0.0305(11) Uani 1 1 d . . . . .
H10A H 0.806567 0.923442 0.660049 0.037 Uiso 1 1 calc R U . . .
H10B H 0.746918 0.954210 0.623880 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8189(2) 0.9873(6) 0.56919(14) 0.0305(11) Uani 1 1 d . . . . .
H8 H 0.776692 0.952832 0.560619 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6987(2) 1.0575(6) 0.75545(14) 0.0312(11) Uani 1 1 d . . . . .
H15 H 0.741065 1.044142 0.769332 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9312(2) 0.5522(5) 0.58786(13) 0.0278(10) Uani 1 1 d . . . . .
H3 H 0.974068 0.576156 0.598564 0.033 Uiso 1 1 calc R U . . .
C2 C 0.8859(3) 0.5870(6) 0.60469(13) 0.0321(11) Uani 1 1 d . . . . .
H2A H 0.889998 0.639932 0.629437 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7051(3) 0.9473(6) 0.68928(16) 0.0385(13) Uani 1 1 d . . . . .
H12A H 0.674518 0.897390 0.666582 0.046 Uiso 1 1 calc R U . . .
H12B H 0.733627 0.858587 0.702531 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6530(2) 1.1219(7) 0.77007(16) 0.0406(13) Uani 1 1 d . . . . .
H14 H 0.656974 1.162060 0.796084 0.049 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
Sb2 Br4 2.8790(5) . ?
Sb2 Br6 2.6292(5) . ?
Sb2 Br5 2.8801(5) . ?
Sb2 Br8 2.7198(5) . ?
Sb2 Br7 2.6950(5) . ?
Sb1 Br1 2.6291(5) 2_656 ?
Sb1 Br1 2.6291(5) . ?
Sb1 Br3 3.0483(5) 2_656 ?
Sb1 Br3 3.0482(5) . ?
Sb1 Br2 2.8261(5) . ?
Sb1 Br2 2.8260(5) 2_656 ?
Ag1 Br4 2.7498(6) . ?
Ag1 Br3 2.7798(6) . ?
Ag1 Br5 2.6674(6) . ?
Ag1 Br2 2.6803(6) . ?
N1 C1 1.338(5) . ?
N1 C4 1.467(5) . ?
N1 C3 1.371(5) . ?
N5 C13 1.317(6) . ?
N5 C15 1.370(5) . ?
N5 C12 1.460(5) . ?
N3 C6 1.349(5) . ?
N3 C9 1.462(5) . ?
N3 C8 1.372(5) . ?
N17 H17 0.8800 . ?
N17 C13 1.318(6) . ?
N17 C14 1.357(7) . ?
N2 H2 0.8800 . ?
N2 C1 1.318(6) . ?
N2 C2 1.397(7) . ?
N16 H16 0.8800 . ?
N16 C6 1.326(6) . ?
N16 C7 1.383(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.510(6) . ?
C11 C12 1.511(6) . ?
C1 H1 0.9500 . ?
C5 C5 1.527(8) 5_766 ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.500(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.319(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.505(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.354(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.322(7) . ?
C2 H2A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14 0.9500 . ?

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
Br4 Sb2 Br5 87.667(14) . . ?
Br6 Sb2 Br4 87.512(15) . . ?
Br6 Sb2 Br5 86.611(15) . . ?
Br6 Sb2 Br8 88.461(15) . . ?
Br6 Sb2 Br7 89.628(17) . . ?
Br8 Sb2 Br4 175.767(17) . . ?
Br8 Sb2 Br5 90.797(16) . . ?
Br7 Sb2 Br4 91.546(17) . . ?
Br7 Sb2 Br5 176.188(18) . . ?
Br7 Sb2 Br8 89.729(18) . . ?
Br1 Sb1 Br1 90.16(2) 2_656 . ?
Br1 Sb1 Br3 176.760(15) . . ?
Br1 Sb1 Br3 176.761(15) 2_656 2_656 ?
Br1 Sb1 Br3 92.054(12) 2_656 . ?
Br1 Sb1 Br3 92.052(12) . 2_656 ?
Br1 Sb1 Br2 91.401(15) . . ?
Br1 Sb1 Br2 92.381(15) . 2_656 ?
Br1 Sb1 Br2 91.399(14) 2_656 2_656 ?
Br1 Sb1 Br2 92.379(15) 2_656 . ?
Br3 Sb1 Br3 85.840(19) . 2_656 ?
Br2 Sb1 Br3 89.935(14) 2_656 . ?
Br2 Sb1 Br3 86.143(14) 2_656 2_656 ?
Br2 Sb1 Br3 89.936(14) . 2_656 ?
Br2 Sb1 Br3 86.142(14) . . ?
Br2 Sb1 Br2 174.65(2) 2_656 . ?
Br4 Ag1 Br3 128.06(2) . . ?
Br5 Ag1 Br4 94.815(17) . . ?
Br5 Ag1 Br3 102.879(18) . . ?
Br5 Ag1 Br2 137.09(2) . . ?
Br2 Ag1 Br4 104.629(19) . . ?
Br2 Ag1 Br3 94.649(17) . . ?
Ag1 Br4 Sb2 85.028(15) . . ?
Ag1 Br3 Sb1 80.492(14) . . ?
Ag1 Br5 Sb2 86.521(15) . . ?
Ag1 Br2 Sb1 86.399(15) . . ?
C1 N1 C4 124.8(4) . . ?
C1 N1 C3 107.6(4) . . ?
C3 N1 C4 127.6(4) . . ?
C13 N5 C15 108.2(4) . . ?
C13 N5 C12 125.7(4) . . ?
C15 N5 C12 126.0(4) . . ?
C6 N3 C9 125.8(4) . . ?
C6 N3 C8 107.6(4) . . ?
C8 N3 C9 126.6(4) . . ?
C13 N17 H17 125.3 . . ?
C13 N17 C14 109.4(4) . . ?
C14 N17 H17 125.3 . . ?
C1 N2 H2 125.9 . . ?
C1 N2 C2 108.2(4) . . ?
C2 N2 H2 125.9 . . ?
C6 N16 H16 125.5 . . ?
C6 N16 C7 109.0(4) . . ?
C7 N16 H16 125.5 . . ?
H11A C11 H11B 107.9 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 112.2(4) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N1 C1 H1 125.5 . . ?
N2 C1 N1 108.9(4) . . ?
N2 C1 H1 125.5 . . ?
C5 C5 H5A 109.6 5_766 . ?
C5 C5 H5B 109.6 5_766 . ?
H5A C5 H5B 108.1 . . ?
C4 C5 C5 110.2(4) . 5_766 ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
N1 C4 C5 113.3(3) . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N5 C13 N17 108.8(4) . . ?
N5 C13 H13 125.6 . . ?
N17 C13 H13 125.6 . . ?
N3 C6 H6 126.1 . . ?
N16 C6 N3 107.8(4) . . ?
N16 C6 H6 126.1 . . ?
N16 C7 H7 126.6 . . ?
C8 C7 N16 106.8(4) . . ?
C8 C7 H7 126.6 . . ?
N3 C9 H9A 109.1 . . ?
N3 C9 H9B 109.1 . . ?
N3 C9 C10 112.6(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 C11 111.5(4) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N3 C8 H8 125.6 . . ?
C7 C8 N3 108.8(4) . . ?
C7 C8 H8 125.6 . . ?
N5 C15 H15 126.4 . . ?
C14 C15 N5 107.3(4) . . ?
C14 C15 H15 126.4 . . ?
N1 C3 H3 125.6 . . ?
C2 C3 N1 108.7(4) . . ?
C2 C3 H3 125.6 . . ?
N2 C2 H2A 126.7 . . ?
C3 C2 N2 106.6(4) . . ?
C3 C2 H2A 126.7 . . ?
N5 C12 C11 111.9(4) . . ?
N5 C12 H12A 109.2 . . ?
N5 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N17 C14 H14 126.8 . . ?
C15 C14 N17 106.4(4) . . ?
C15 C14 H14 126.8 . . ?

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
N1 C3 C2 N2 0.0(5) . . . . ?
N5 C15 C14 N17 -0.2(6) . . . . ?
N3 C9 C10 C11 -178.4(4) . . . . ?
N16 C7 C8 N3 0.6(5) . . . . ?
C1 N1 C4 C5 136.8(4) . . . . ?
C1 N1 C3 C2 -0.1(5) . . . . ?
C1 N2 C2 C3 0.1(5) . . . . ?
C5 C5 C4 N1 -171.5(4) 5_766 . . . ?
C4 N1 C1 N2 178.9(4) . . . . ?
C4 N1 C3 C2 -178.7(4) . . . . ?
C13 N5 C15 C14 -0.1(6) . . . . ?
C13 N5 C12 C11 101.4(5) . . . . ?
C13 N17 C14 C15 0.3(6) . . . . ?
C6 N3 C9 C10 -127.4(5) . . . . ?
C6 N3 C8 C7 -0.3(5) . . . . ?
C6 N16 C7 C8 -0.6(5) . . . . ?
C7 N16 C6 N3 0.4(5) . . . . ?
C9 N3 C6 N16 -179.2(4) . . . . ?
C9 N3 C8 C7 178.8(4) . . . . ?
C10 C11 C12 N5 179.1(4) . . . . ?
C8 N3 C6 N16 -0.1(5) . . . . ?
C8 N3 C9 C10 53.7(6) . . . . ?
C15 N5 C13 N17 0.3(5) . . . . ?
C15 N5 C12 C11 -75.7(6) . . . . ?
C3 N1 C1 N2 0.2(5) . . . . ?
C3 N1 C4 C5 -44.8(6) . . . . ?
C2 N2 C1 N1 -0.2(5) . . . . ?
C12 N5 C13 N17 -177.3(4) . . . . ?
C12 N5 C15 C14 177.5(4) . . . . ?
C12 C11 C10 C9 178.1(4) . . . . ?
C14 N17 C13 N5 -0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
