# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_20008
_database_code_depnum_ccdc_archive 'CCDC 2053375'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-04-14 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         'C10 H22 Ag N2 S2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C11 H24 Ag Cl2 F6 N2 P S2'
_chemical_formula_weight         572.18

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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'
'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                   12.471(6)
_cell_length_b                   16.294(8)
_cell_length_c                   10.405(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.044(10)
_cell_angle_gamma                90
_cell_volume                     2088.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    522
_cell_measurement_theta_min      2.500
_cell_measurement_theta_max      28.300

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   
;
absoprtion corection based on 2357 reflections(SADABS);Rint 0.2334 before
correction and 0.0578 after.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8050
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2054
_reflns_number_gt                1406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²] 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_number_reflns         2054
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1347
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_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 0.500000 0.43940(5) 0.250000 0.0431(3) Uani 1 2 d S T P . .
S1 S 0.68591(14) 0.49746(11) 0.33694(15) 0.0426(4) Uani 1 1 d . . . . .
N1 N 0.4536(4) 0.3537(3) 0.0627(5) 0.0396(13) Uani 1 1 d . . . . .
H1 H 0.475420 0.296419 0.089803 0.048 Uiso 1 1 calc R U . . .
C1 C 0.7148(6) 0.4406(4) 0.4873(6) 0.0513(18) Uani 1 1 d . . . . .
H1A H 0.794421 0.436638 0.514290 0.062 Uiso 1 1 calc R U . . .
H1B H 0.684125 0.469956 0.556444 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6663(5) 0.3545(4) 0.4708(7) 0.0461(17) Uani 1 1 d . . . . .
H2A H 0.697547 0.325785 0.401406 0.055 Uiso 1 1 calc R U . . .
H2B H 0.687675 0.323604 0.552700 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7000(6) 0.6043(4) 0.3923(6) 0.0467(17) Uani 1 1 d . . . . .
H3A H 0.777362 0.613846 0.428194 0.056 Uiso 1 1 calc R U . . .
H3B H 0.681981 0.640186 0.315254 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6328(5) 0.6313(4) 0.4927(6) 0.0437(16) Uani 1 1 d . . . . .
H4A H 0.651489 0.689080 0.515819 0.052 Uiso 1 1 calc R U . . .
H4B H 0.654075 0.597896 0.572036 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5095(5) 0.3746(4) -0.0463(6) 0.0438(16) Uani 1 1 d . . . . .
H5A H 0.489750 0.431115 -0.075862 0.053 Uiso 1 1 calc R U . . .
H5B H 0.485752 0.336779 -0.119705 0.053 Uiso 1 1 calc R U . . .
P1 P 0.000000 0.63938(15) 0.250000 0.0464(7) Uani 1 2 d S T P . .
F1 F -0.0911(4) 0.5724(3) 0.2483(6) 0.0899(17) Uani 1 1 d . . . . .
F2 F -0.0183(5) 0.6426(4) 0.0985(5) 0.123(2) Uani 1 1 d . . . . .
F3 F 0.0881(4) 0.7094(3) 0.2449(6) 0.1013(19) Uani 1 1 d . . . . .
C6 C 0.500000 0.8862(8) 0.250000 0.121(6) Uani 1 2 d S T P . .
H6A H 0.501445 0.921905 0.173284 0.145 Uiso 0.5 1 calc R U P . .
H6B H 0.498555 0.921905 0.326716 0.145 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.61793(19) 0.82467(16) 0.2753(3) 0.0927(8) Uani 1 1 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
Ag1 N1 2.394(5) 2_655 ?
Ag1 N1 2.394(5) . ?
Ag1 S1 2.536(2) 2_655 ?
Ag1 S1 2.5355(19) . ?
S1 C1 1.805(6) . ?
S1 C3 1.833(7) . ?
N1 C5 1.462(8) . ?
N1 C2 1.482(8) 2_655 ?
N1 H1 1.0000 . ?
C1 C2 1.526(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.530(8) 6_566 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
P1 F2 1.558(5) . ?
P1 F2 1.558(5) 2 ?
P1 F1 1.573(5) 2 ?
P1 F1 1.573(5) . ?
P1 F3 1.591(5) . ?
P1 F3 1.591(5) 2 ?
C6 Cl1 1.765(8) . ?
C6 Cl1 1.765(8) 2_655 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 108.6(2) 2_655 . ?
N1 Ag1 S1 126.77(13) 2_655 2_655 ?
N1 Ag1 S1 80.61(13) . 2_655 ?
N1 Ag1 S1 80.61(13) 2_655 . ?
N1 Ag1 S1 126.77(13) . . ?
S1 Ag1 S1 136.18(9) 2_655 . ?
C1 S1 C3 102.6(3) . . ?
C1 S1 Ag1 99.5(2) . . ?
C3 S1 Ag1 120.3(2) . . ?
C5 N1 C2 113.7(5) . 2_655 ?
C5 N1 Ag1 114.3(4) . . ?
C2 N1 Ag1 107.0(4) 2_655 . ?
C5 N1 H1 107.1 . . ?
C2 N1 H1 107.1 2_655 . ?
Ag1 N1 H1 107.1 . . ?
C2 C1 S1 110.6(4) . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 113.7(5) 2_655 . ?
N1 C2 H2A 108.8 2_655 . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 2_655 . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S1 117.4(5) . . ?
C4 C3 H3A 108.0 . . ?
S1 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
S1 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C5 116.4(5) . 6_566 ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 6_566 . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 6_566 . ?
H4A C4 H4B 107.3 . . ?
N1 C5 C4 111.2(5) . 6_565 ?
N1 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 6_565 . ?
N1 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 6_565 . ?
H5A C5 H5B 108.0 . . ?
F2 P1 F2 176.1(6) . 2 ?
F2 P1 F1 91.4(3) . 2 ?
F2 P1 F1 91.2(3) 2 2 ?
F2 P1 F1 91.2(3) . . ?
F2 P1 F1 91.4(3) 2 . ?
F1 P1 F1 92.2(4) 2 . ?
F2 P1 F3 86.2(3) . . ?
F2 P1 F3 91.0(4) 2 . ?
F1 P1 F3 89.8(3) 2 . ?
F1 P1 F3 176.8(3) . . ?
F2 P1 F3 91.0(4) . 2 ?
F2 P1 F3 86.2(3) 2 2 ?
F1 P1 F3 176.8(3) 2 2 ?
F1 P1 F3 89.8(3) . 2 ?
F3 P1 F3 88.3(4) . 2 ?
Cl1 C6 Cl1 110.8(7) . 2_655 ?
Cl1 C6 H6A 109.5 . . ?
Cl1 C6 H6A 109.5 2_655 . ?
Cl1 C6 H6B 109.5 . . ?
Cl1 C6 H6B 109.5 2_655 . ?
H6A C6 H6B 108.1 . . ?

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
C3 S1 C1 C2 158.1(5) . . . . ?
Ag1 S1 C1 C2 34.0(5) . . . . ?
S1 C1 C2 N1 -62.3(7) . . . 2_655 ?
C1 S1 C3 C4 -55.2(6) . . . . ?
Ag1 S1 C3 C4 53.8(6) . . . . ?
S1 C3 C4 C5 -60.6(7) . . . 6_566 ?
C2 N1 C5 C4 -177.3(5) 2_655 . . 6_565 ?
Ag1 N1 C5 C4 59.4(6) . . . 6_565 ?

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
N1 H1 F3 1.00 2.42 3.307(8) 146.8 3_545 yes
N1 H1 F3 1.00 2.45 3.183(7) 129.3 4_545 yes
N1 H1 F2 1.00 2.51 3.471(9) 161.4 3_545 yes

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.174

