# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2264841'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2024-01-02 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            'C6 H16 Ag4 Br6 K N5'
_chemical_formula_weight         1108.28

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'x, -y+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'-x, y+1/2, -z+1/2'
'z, -y+1/2, -x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'-x+1/2, y, -z+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'-x+1/2, y+1/2, -z'
'z+1/2, -y+1/2, -x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   13.5418(12)
_cell_length_b                   13.5418(12)
_cell_length_c                   13.5418(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2483.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2090
_cell_measurement_theta_min      2.605
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3529
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             342
_reflns_number_gt                326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-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)+(0.0352P)²+23.0296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00054(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         342
_refine_ls_number_parameters     21
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.001
_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
Ag1 Ag 0.91779(5) 0.08221(5) 0.08221(5) 0.0307(4) Uani 1 6 d S T P . .
Br1 Br 1.000000 0.24420(13) 0.000000 0.0482(5) Uani 1 4 d S T P . .
K1 K 1.000000 0.500000 0.000000 0.050(2) Uani 1 24 d S T P . .
N1 N 0.8137(5) 0.1863(5) 0.1863(5) 0.014(2) Uani 1 6 d S T P . .
C1 C 0.750000 0.250000 0.1237(9) 0.020(2) Uani 1 4 d S T P . .
H1A H 0.791007 0.291008 0.081678 0.023 Uiso 0.5 2 calc R U P . .
H1B H 0.708992 0.208993 0.081678 0.023 Uiso 0.5 2 calc R U P . .
N2 N 0.250000 0.250000 0.250000 0.023(6) Uani 1 24 d DS T P . .
H1 H 0.233(10) 0.2051(19) 0.2949(19) 0.034 Uiso 0.3333 2 d DS U P . .


_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
Ag1 N1 2.442(12) . ?
Ag1 Br1 2.7002(14) 4_645 ?
Ag1 Br1 2.7002(15) . ?
Ag1 Br1 2.7002(15) 7_755 ?
Ag1 Ag1 3.149(2) 4_645 ?
Ag1 Ag1 3.149(2) 2_665 ?
Ag1 Ag1 3.149(2) 3_755 ?
Br1 K1 3.4639(18) . ?
N1 C1 1.485(8) . ?
N1 C1 1.485(8) 32_654 ?
N1 C1 1.485(8) 53_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 H1 0.8900(14) . ?
N2 H1 0.8900(14) 26 ?
N2 H1 0.8900(15) 75 ?
N2 H1 0.8900(15) 52 ?
N2 H1 0.8900(14) 30 ?
N2 H1 0.8900(14) 79 ?
N2 H1 0.8900(14) 80 ?
N2 H1 0.8900(15) 34 ?
N2 H1 0.8900(15) 85 ?
N2 H1 0.8900(15) 38 ?
N2 H1 0.8900(14) 65 ?
N2 H1 0.8900(14) 42 ?

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
N1 Ag1 Br1 90.40(3) . 4_645 ?
N1 Ag1 Br1 90.40(3) . . ?
Br1 Ag1 Br1 119.995(1) 4_645 . ?
N1 Ag1 Br1 90.40(3) . 7_755 ?
Br1 Ag1 Br1 119.995(1) 4_645 7_755 ?
Br1 Ag1 Br1 119.995(1) . 7_755 ?
N1 Ag1 Ag1 144.7 . 4_645 ?
Br1 Ag1 Ag1 54.33(3) 4_645 4_645 ?
Br1 Ag1 Ag1 106.44(3) . 4_645 ?
Br1 Ag1 Ag1 106.44(3) 7_755 4_645 ?
N1 Ag1 Ag1 144.736(1) . 2_665 ?
Br1 Ag1 Ag1 106.44(3) 4_645 2_665 ?
Br1 Ag1 Ag1 54.33(3) . 2_665 ?
Br1 Ag1 Ag1 106.44(3) 7_755 2_665 ?
Ag1 Ag1 Ag1 60.0 4_645 2_665 ?
N1 Ag1 Ag1 144.7 . 3_755 ?
Br1 Ag1 Ag1 106.44(3) 4_645 3_755 ?
Br1 Ag1 Ag1 106.44(3) . 3_755 ?
Br1 Ag1 Ag1 54.33(3) 7_755 3_755 ?
Ag1 Ag1 Ag1 60.0 4_645 3_755 ?
Ag1 Ag1 Ag1 60.0 2_665 3_755 ?
Ag1 Br1 Ag1 71.33(7) 2_665 . ?
Ag1 Br1 K1 144.34(3) 2_665 . ?
Ag1 Br1 K1 144.33(3) . . ?
Br1 K1 Br1 180.0 31_754 29_755 ?
Br1 K1 Br1 90.0 31_754 76_645 ?
Br1 K1 Br1 90.0 29_755 76_645 ?
Br1 K1 Br1 90.0 31_754 3_765 ?
Br1 K1 Br1 90.0 29_755 3_765 ?
Br1 K1 Br1 90.0 76_645 3_765 ?
Br1 K1 Br1 90.0 31_754 . ?
Br1 K1 Br1 90.0 29_755 . ?
Br1 K1 Br1 90.0 76_645 . ?
Br1 K1 Br1 180.0 3_765 . ?
Br1 K1 Br1 90.0 31_754 74_565 ?
Br1 K1 Br1 90.0 29_755 74_565 ?
Br1 K1 Br1 180.0 76_645 74_565 ?
Br1 K1 Br1 90.0 3_765 74_565 ?
Br1 K1 Br1 90.0 . 74_565 ?
C1 N1 C1 109.0(6) . 32_654 ?
C1 N1 C1 109.0(6) . 53_655 ?
C1 N1 C1 109.0(6) 32_654 53_655 ?
C1 N1 Ag1 109.9(6) . . ?
C1 N1 Ag1 109.9(6) 32_654 . ?
C1 N1 Ag1 109.9(6) 53_655 . ?
N1 C1 N1 110.4(12) 75_655 . ?
N1 C1 H1A 109.6 75_655 . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 75_655 . ?
N1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
H1 N2 H1 118(3) . 26 ?
H1 N2 H1 94(5) . 75 ?
H1 N2 H1 118(3) 26 75 ?
H1 N2 H1 118(3) . 52 ?
H1 N2 H1 94(5) 26 52 ?
H1 N2 H1 118(3) 75 52 ?
H1 N2 H1 150(10) . 30 ?
H1 N2 H1 35(10) 26 30 ?
H1 N2 H1 94(5) 75 30 ?
H1 N2 H1 83(10) 52 30 ?
H1 N2 H1 94(5) . 79 ?
H1 N2 H1 83(10) 26 79 ?
H1 N2 H1 150(10) 75 79 ?
H1 N2 H1 35(10) 52 79 ?
H1 N2 H1 94(5) 30 79 ?
H1 N2 H1 118(3) . 80 ?
H1 N2 H1 35(10) 26 80 ?
H1 N2 H1 83(10) 75 80 ?
H1 N2 H1 118(3) 52 80 ?
H1 N2 H1 35(10) 30 80 ?
H1 N2 H1 118(3) 79 80 ?
H1 N2 H1 118(3) . 34 ?
H1 N2 H1 118(3) 26 34 ?
H1 N2 H1 35(10) 75 34 ?
H1 N2 H1 83(10) 52 34 ?
H1 N2 H1 83(10) 30 34 ?
H1 N2 H1 118(3) 79 34 ?
H1 N2 H1 94(5) 80 34 ?
H1 N2 H1 83(10) . 85 ?
H1 N2 H1 118(3) 26 85 ?
H1 N2 H1 118(3) 75 85 ?
H1 N2 H1 35(10) 52 85 ?
H1 N2 H1 118(3) 30 85 ?
H1 N2 H1 35(10) 79 85 ?
H1 N2 H1 150(10) 80 85 ?
H1 N2 H1 94(5) 34 85 ?
H1 N2 H1 83(10) . 38 ?
H1 N2 H1 150(10) 26 38 ?
H1 N2 H1 35(10) 75 38 ?
H1 N2 H1 94(5) 52 38 ?
H1 N2 H1 118(3) 30 38 ?
H1 N2 H1 118(3) 79 38 ?
H1 N2 H1 118(3) 80 38 ?
H1 N2 H1 35(10) 34 38 ?
H1 N2 H1 83(10) 85 38 ?
H1 N2 H1 35(10) . 65 ?
H1 N2 H1 94(5) 26 65 ?
H1 N2 H1 83(10) 75 65 ?
H1 N2 H1 150(10) 52 65 ?
H1 N2 H1 118(3) 30 65 ?
H1 N2 H1 118(3) 79 65 ?
H1 N2 H1 83(10) 80 65 ?
H1 N2 H1 118(3) 34 65 ?
H1 N2 H1 118(3) 85 65 ?
H1 N2 H1 94(5) 38 65 ?
H1 N2 H1 35(10) . 42 ?
H1 N2 H1 83(10) 26 42 ?
H1 N2 H1 118(3) 75 42 ?
H1 N2 H1 118(3) 52 42 ?
H1 N2 H1 118(3) 30 42 ?
H1 N2 H1 83(10) 79 42 ?
H1 N2 H1 94(5) 80 42 ?
H1 N2 H1 150(10) 34 42 ?
H1 N2 H1 94(5) 85 42 ?
H1 N2 H1 118(3) 38 42 ?
H1 N2 H1 35(10) 65 42 ?

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
C1 N1 C1 N1 -59.5(7) 32_654 . . 75_655 ?
C1 N1 C1 N1 59.5(7) 53_655 . . 75_655 ?
Ag1 N1 C1 N1 180.000(1) . . . 75_655 ?

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 Br1 0.97 3.10 3.778(6) 127.9 75_655 yes
C1 H1B Br1 0.97 3.10 3.778(6) 127.9 4_645 yes
C1 H1A Br1 0.97 3.10 3.778(6) 127.9 . yes
C1 H1A Br1 0.97 3.10 3.778(6) 127.9 74_565 yes

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.144



